From 580f08a704dde4c59467196c36cef234c260a3e8 Mon Sep 17 00:00:00 2001 From: tarabowen Date: Wed, 1 Feb 2023 12:53:59 +0000 Subject: [PATCH 01/24] Add records (UoB) --- UoB/MSBNK-UoB-XB000001.txt | 130 +++++++++++++++++++++++++ UoB/MSBNK-UoB-XB000002.txt | 69 +++++++++++++ UoB/MSBNK-UoB-XB000003.txt | 118 ++++++++++++++++++++++ UoB/MSBNK-UoB-XB000004.txt | 194 +++++++++++++++++++++++++++++++++++++ UoB/MSBNK-UoB-XB000005.txt | 75 ++++++++++++++ UoB/MSBNK-UoB-XB000006.txt | 96 ++++++++++++++++++ 6 files changed, 682 insertions(+) create mode 100644 UoB/MSBNK-UoB-XB000001.txt create mode 100644 UoB/MSBNK-UoB-XB000002.txt create mode 100644 UoB/MSBNK-UoB-XB000003.txt create mode 100644 UoB/MSBNK-UoB-XB000004.txt create mode 100644 UoB/MSBNK-UoB-XB000005.txt create mode 100644 UoB/MSBNK-UoB-XB000006.txt diff --git a/UoB/MSBNK-UoB-XB000001.txt b/UoB/MSBNK-UoB-XB000001.txt new file mode 100644 index 00000000000..42b1b28e10a --- /dev/null +++ b/UoB/MSBNK-UoB-XB000001.txt @@ -0,0 +1,130 @@ +ACCESSION: MSBNK-UoB-XB000001 +RECORD_TITLE: Sunitinib; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2022.11.08 +AUTHORS: Tara J. Bowen, University of Birmingham, UK +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Reference standard +COMMENT: INTERNAL_ID 7871 +CH$NAME: Sunitinib +CH$NAME: N-[2-(diethylamino)ethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide +CH$COMPOUND_CLASS: Non-Natural Product; Pharmaceutical drug +CH$FORMULA: C22H27FN4O2 +CH$EXACT_MASS: 398.2118 +CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)/C=C\2/C3=C(C=CC(=C3)F)NC2=O)C +CH$IUPAC: InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12- +CH$LINK: CAS 557795-19-4 +CH$LINK: CHEBI 38940 +CH$LINK: KEGG D08552 +CH$LINK: PUBCHEM CID:5329102 +CH$LINK: INCHIKEY WINHZLLDWRZWRT-ATVHPVEESA-N +CH$LINK: CHEMSPIDER 4486264 +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100 (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.040 min +MS$FOCUSED_ION: BASE_PEAK 399.2191 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.2191 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.8.0 +PK$SPLASH: splash10-0040-0792000000-87838232121f753202c5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 2 65.0386 0.01 + 133.0448 C9H6F+ 1 133.0448 0.03 + 146.0401 C9H5FN+ 1 146.0401 0.55 + 148.0555 C9H7FN+ 1 148.0557 -1.05 + 150.0351 C8H5FNO+ 1 150.035 0.61 + 157.0449 C11H6F+ 1 157.0448 0.62 + 158.0402 C10H5FN+ 1 158.0401 0.79 + 163.0543 C13H7+ 2 163.0542 0.45 + 164.0493 C12H6N+ 2 164.0495 -1.02 + 164.0502 C12H6N+ 2 164.0495 4.29 + 170.0523 C12H7F+ 1 170.0526 -1.95 + 171.0355 C10H4FN2+ 1 171.0353 0.93 + 172.0565 C11H7FN+ 1 172.0557 4.71 + 183.0605 C13H8F+ 1 183.0605 0.01 + 184.0553 C12H7FN+ 1 184.0557 -2.23 + 184.056 C12H7FN+ 1 184.0557 1.67 + 185.0636 C12H8FN+ 1 185.0635 0.39 + 186.0705 C12H9FN+ 1 186.0714 -4.82 + 186.0713 C12H9FN+ 1 186.0714 -0.23 + 187.0549 C12H8FO+ 3 187.0554 -2.62 + 189.0448 C13H5N2+ 1 189.0447 0.3 + 189.0457 C13H5N2+ 2 189.0447 4.94 + 190.0651 C14H8N+ 2 190.0651 0.1 + 195.0479 C13H6FN+ 1 195.0479 0.14 + 196.055 C13H7FN+ 1 196.0557 -3.71 + 198.0712 C13H9FN+ 1 198.0714 -0.54 + 200.0874 C13H11FN+ 1 200.087 2.2 + 208.0558 C14H7FN+ 1 208.0557 0.31 + 209.0633 C14H8FN+ 1 209.0635 -0.91 + 210.0717 C14H9FN+ 1 210.0714 1.59 + 211.0657 C13H8FN2+ 1 211.0666 -4.19 + 214.066 C13H9FNO+ 3 214.0663 -1.48 + 227.0977 C14H12FN2+ 1 227.0979 -0.88 + 227.0984 C14H12FN2+ 1 227.0979 2.34 + 228.082 C14H11FNO+ 1 228.0819 0.37 + 236.0744 C15H9FN2+ 1 236.0744 -0.05 + 237.0823 C15H10FN2+ 1 237.0823 -0.01 + 238.0661 C15H9FNO+ 3 238.0663 -0.78 + 240.0692 C14H9FN2O+ 2 240.0693 -0.5 + 255.0936 C15H12FN2O+ 1 255.0928 3.12 + 283.0908 C21H12F+ 1 283.0918 -3.28 + 284.094 C19H12N2O+ 1 284.0944 -1.52 + 326.1296 C18H17FN3O2+ 2 326.1299 -1.08 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 65.0386 9890574 54 + 133.0448 12805049 70 + 146.0401 11102706.5 60 + 148.0555 11894785 65 + 150.0351 12750708.5 69 + 157.0449 11552678.5 63 + 158.0402 7572756.5 41 + 163.0543 13633315 74 + 164.0493 18305374 100 + 164.0502 9048256 49 + 170.0523 10744717 58 + 171.0355 8783852.5 48 + 172.0565 9092676 49 + 183.0605 22492010 123 + 184.0553 21207774 116 + 184.056 25380622 139 + 185.0636 45433376 248 + 186.0705 26951348 147 + 186.0713 10315519 56 + 187.0549 14108974.5 77 + 189.0448 7404356.7 40 + 189.0457 21170648 115 + 190.0651 9391031 51 + 195.0479 11155485.5 61 + 196.055 17878916 97 + 198.0712 11226212 61 + 200.0874 10361588 56 + 208.0558 18342122 100 + 209.0633 33822880 185 + 210.0717 37349140 204 + 211.0657 10924298.5 59 + 214.066 22609538 123 + 227.0977 17437642 95 + 227.0984 12671817 69 + 228.082 9083705 49 + 236.0744 9056586 49 + 237.0823 16282805 89 + 238.0661 51792508 283 + 240.0692 13261244.5 72 + 255.0936 17574874 96 + 283.0908 182404064 999 + 284.094 21891884 119 + 326.1296 117356776 642 +// diff --git a/UoB/MSBNK-UoB-XB000002.txt b/UoB/MSBNK-UoB-XB000002.txt new file mode 100644 index 00000000000..1f0875c9c27 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000002.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-UoB-XB000002 +RECORD_TITLE: KU60648; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2022.11.08 +AUTHORS: Tara J. Bowen, University of Birmingham, UK +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Reference standard +COMMENT: INTERNAL_ID 1298 +CH$NAME: KU60648 +CH$NAME: 2-(4-ethylpiperazin-1-yl)-N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]acetamide +CH$COMPOUND_CLASS: Non-Natural Product; Pharmaceutical drug +CH$FORMULA: C33H34N4O4S +CH$EXACT_MASS: 582.2301 +CH$SMILES: CCN1CCN(CC1)CC(Nc(ccc2c(ccc3)c4c3c(=O)cc(N5CCOCC5)o4)c6c2sc7c6cccc7)=O +CH$IUPAC: InChI=1S/C33H34N4O4S/c1-2-35-12-14-36(15-13-35)21-29(39)34-26-11-10-23(33-31(26)25-6-3-4-9-28(25)42-33)22-7-5-8-24-27(38)20-30(41-32(22)24)37-16-18-40-19-17-37/h3-11,20H,2,12-19,21H2,1H3,(H,34,39) +CH$LINK: CAS 881375-00-4 +CH$LINK: CHEBI 94302 +CH$LINK: PUBCHEM CID:11964036 +CH$LINK: INCHIKEY AATCBLYHOUOCTO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10138130 +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100 (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.078 min +MS$FOCUSED_ION: BASE_PEAK 583.2377 +MS$FOCUSED_ION: PRECURSOR_M/Z 583.2374 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.8.0 +PK$SPLASH: splash10-001i-9200150000-01399753a3c99365503b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0496 C3H6N+ 1 56.0495 1.84 + 70.065 C4H8N+ 1 70.0651 -1.31 + 84.0807 C5H10N+ 1 84.0808 -1.46 + 97.076 C5H9N2+ 1 97.076 -0.21 + 98.0839 C5H10N2+ 1 98.0838 0.39 + 112.0997 C6H12N2+ 2 112.0995 2.18 + 127.123 C7H15N2+ 1 127.123 0.07 + 262.069 C17H12NS+ 2 262.0685 1.94 + 273.0617 C12H9N4O4+ 2 273.0618 -0.37 + 429.1254 C31H15N3+ 4 429.126 -1.53 + 441.125 C32H15N3+ 3 441.126 -2.36 + 442.1297 C29H18N2O3+ 1 442.1312 -3.43 + 583.237 C33H35N4O4S+ 1 583.2374 -0.66 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 56.0496 4560845.4 91 + 70.065 34832514 699 + 84.0807 34716226 697 + 97.076 2663776.8 53 + 98.0839 7939220.2 159 + 112.0997 3401460.1 68 + 127.123 20143663.5 404 + 262.069 2488166.2 49 + 273.0617 2896783.7 58 + 429.1254 8610261.8 172 + 441.125 5175173.9 103 + 442.1297 2711647.6 54 + 583.237 49728842 999 +// diff --git a/UoB/MSBNK-UoB-XB000003.txt b/UoB/MSBNK-UoB-XB000003.txt new file mode 100644 index 00000000000..fb560827515 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000003.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-UoB-XB000003 +RECORD_TITLE: Amitriptyline; LC-ESI-FT; MS2; CE: 20,40,130%; R=30000; [M+H]+ +DATE: 2022.11.08 +AUTHORS: Tara J. Bowen, University of Birmingham, UK +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Reference standard +COMMENT: INTERNAL_ID 4237 +CH$NAME: Amitriptyline +CH$NAME: N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine +CH$COMPOUND_CLASS: Non-Natural Product; Pharmaceutical drug +CH$FORMULA: C20H23N +CH$EXACT_MASS: 277.1830 +CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 +CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 +CH$LINK: CAS 50-48-6 +CH$LINK: CHEBI 2666 +CH$LINK: KEGG D07448 +CH$LINK: PUBCHEM CID:2160 +CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2075 +AC$INSTRUMENT: Vanquish Horizon UHPLC Thermo Scientific; Orbitrap ID-X Tribrid MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20,40,130% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 30000 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 2.1 min, 85:15 at 4.1 min, 50/50 at 7.1 min, 5/95 at 10.1 min, 5/95 at 11 min, 99/1 at 11.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.018 min +MS$FOCUSED_ION: BASE_PEAK 278.1902 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.8.0 +PK$SPLASH: splash10-05mo-5920000000-fc785a22d1cf91a40fcd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 0.84 + 58.0651 C3H8N+ 1 58.0651 -0.15 + 63.0229 C5H3+ 1 63.0229 0.07 + 65.0386 C5H5+ 1 65.0386 -0.01 + 77.0386 C6H5+ 1 77.0386 0.04 + 79.0543 C6H7+ 1 79.0542 0.61 + 84.0808 C5H10N+ 1 84.0808 0.37 + 89.0386 C7H5+ 1 89.0386 0.04 + 91.0542 C7H7+ 1 91.0542 0.14 + 102.0465 C8H6+ 1 102.0464 0.77 + 103.0543 C8H7+ 1 103.0542 0.59 + 105.0699 C8H9+ 1 105.0699 -0.23 + 115.0542 C9H7+ 1 115.0542 0.12 + 117.0699 C9H9+ 1 117.0699 0.29 + 126.0463 C10H6+ 1 126.0464 -0.74 + 127.0541 C10H7+ 1 127.0542 -0.84 + 128.062 C10H8+ 1 128.0621 -0.23 + 129.0699 C10H9+ 1 129.0699 -0.15 + 139.0543 C11H7+ 1 139.0542 0.21 + 141.0699 C11H9+ 1 141.0699 0.02 + 152.0621 C12H8+ 1 152.0621 0.31 + 155.0855 C12H11+ 1 155.0855 -0.09 + 163.0541 C13H7+ 1 163.0542 -0.47 + 164.062 C13H8+ 1 164.0621 -0.45 + 165.0699 C13H9+ 1 165.0699 0.12 + 176.062 C14H8+ 1 176.0621 -0.07 + 177.0699 C14H9+ 1 177.0699 -0.06 + 178.0777 C14H10+ 1 178.0777 0.21 + 179.0855 C14H11+ 1 179.0855 -0.03 + 189.0699 C15H9+ 1 189.0699 0.14 + 191.0855 C15H11+ 1 191.0855 0 + 193.1012 C15H13+ 1 193.1012 -0.06 + 205.1011 C16H13+ 1 205.1012 -0.31 + 215.0856 C17H11+ 1 215.0855 0.39 + 218.1091 C17H14+ 1 218.109 0.28 + 233.1326 C18H17+ 1 233.1325 0.41 + 278.1904 C20H24N+ 1 278.1903 0.41 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 51.023 7026910.5 82 + 58.0651 8414199.8 98 + 63.0229 883812.5 10 + 65.0386 18640597 218 + 77.0386 6761170 79 + 79.0543 1108573.4 13 + 84.0808 16886576 198 + 89.0386 4138895.5 48 + 91.0542 85159596 999 + 102.0465 913219.8 10 + 103.0543 1017052.3 11 + 105.0699 56016710 657 + 115.0542 22610615 265 + 117.0699 49714764 583 + 126.0463 1406603.1 16 + 127.0541 1799589.2 21 + 128.062 11503431 134 + 129.0699 6861730 80 + 139.0543 2455862.2 28 + 141.0699 2238720.5 26 + 152.0621 7974996.5 93 + 155.0855 12298629 144 + 163.0541 1254159.8 14 + 164.062 1264612.6 14 + 165.0699 5927504.5 69 + 176.062 5283111 61 + 177.0699 1406120.6 16 + 178.0777 7437856.5 87 + 179.0855 6618696.5 77 + 189.0699 11210381 131 + 191.0855 16165877 189 + 193.1012 2781128.6 32 + 205.1011 7755340.5 90 + 215.0856 3976115.5 46 + 218.1091 6408003 75 + 233.1326 18245199 214 + 278.1904 39632388 464 +// diff --git a/UoB/MSBNK-UoB-XB000004.txt b/UoB/MSBNK-UoB-XB000004.txt new file mode 100644 index 00000000000..1cce11a9db5 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000004.txt @@ -0,0 +1,194 @@ +ACCESSION: MSBNK-UoB-XB000004 +RECORD_TITLE: Lansoprazole; LC-ESI-FT; MS2; CE: 20,40,130%; R=30000; [M+H]+ +DATE: 2022.11.08 +AUTHORS: Tara J. Bowen, University of Birmingham, UK +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Reference standard +COMMENT: INTERNAL_ID 6326 +CH$NAME: Lansoprazole +CH$NAME: 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfinyl]-1H-benzimidazole +CH$COMPOUND_CLASS: Non-Natural Product; Pharmaceutical drug +CH$FORMULA: C16H14F3N3O2S +CH$EXACT_MASS: 369.0759 +CH$SMILES: CC1=C(C=CN=C1CS(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F +CH$IUPAC: InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) +CH$LINK: CAS 103577-45-3 +CH$LINK: CHEBI 6375 +CH$LINK: KEGG D00355 +CH$LINK: PUBCHEM CID:3883 +CH$LINK: INCHIKEY MJIHNNLFOKEZEW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3746 +AC$INSTRUMENT: Vanquish Horizon UHPLC Thermo Scientific; Orbitrap ID-X Tribrid MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20,40,130% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 30000 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 2.1 min, 85:15 at 4.1 min, 50/50 at 7.1 min, 5/95 at 10.1 min, 5/95 at 11 min, 99/1 at 11.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.008 min +MS$FOCUSED_ION: BASE_PEAK 370.0831 +MS$FOCUSED_ION: PRECURSOR_M/Z 370.0832 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.8.0 +PK$SPLASH: splash10-1000-2980000000-a0b601d71784fde5f3bc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0307 C4H4+ 1 52.0308 -1.07 + 53.0021 C3HO+ 1 53.0022 -0.88 + 53.0385 C4H5+ 1 53.0386 -1.18 + 63.0229 C5H3+ 2 63.0229 -0.87 + 65.0385 C5H5+ 2 65.0386 -1.07 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Bowen, University of Birmingham, UK +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Reference standard +COMMENT: INTERNAL_ID 1480 +CH$NAME: Paracetamol +CH$NAME: Acetaminophen +CH$NAME: N-(4-hydroxyphenyl)acetamide +CH$COMPOUND_CLASS: Non-Natural Product; Pharmaceutical drug +CH$FORMULA: C8H9NO2 +CH$EXACT_MASS: 151.0633 +CH$SMILES: CC(=O)NC1=CC=C(C=C1)O +CH$IUPAC: InChI=1S/C8H9NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5,11H,1H3,(H,9,10) +CH$LINK: CAS 103-90-2 +CH$LINK: CHEBI 46195 +CH$LINK: KEGG C06804 +CH$LINK: PUBCHEM CID:1983 +CH$LINK: INCHIKEY RZVAJINKPMORJF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1906 +AC$INSTRUMENT: Vanquish Horizon UHPLC Thermo Scientific; Orbitrap ID-X Tribrid MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20,40,130% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 30000 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 2.1 min, 85:15 at 4.1 min, 50/50 at 7.1 min, 5/95 at 10.1 min, 5/95 at 11 min, 99/1 at 11.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.009 min +MS$FOCUSED_ION: BASE_PEAK 152.0706 +MS$FOCUSED_ION: PRECURSOR_M/Z 152.0706 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.8.0 +PK$SPLASH: splash10-0ik9-3900000000-3f7c76939ee2b4d736d2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0338 C2H4N+ 1 42.0338 -0.05 + 43.0178 C2H3O+ 1 43.0178 0.03 + 53.0386 C4H5+ 1 53.0386 0.55 + 55.0179 C3H3O+ 1 55.0178 0.44 + 65.0386 C5H5+ 1 65.0386 -0.31 + 66.0464 C5H6+ 1 66.0464 0.55 + 79.0541 C6H7+ 1 79.0542 -1.17 + 80.0495 C5H6N+ 1 80.0495 0 + 82.0652 C5H8N+ 1 82.0651 0.3 + 92.0495 C6H6N+ 1 92.0495 -0.02 + 93.0335 C6H5O+ 1 93.0335 -0.01 + 110.06 C6H8NO+ 1 110.06 0.01 + 111.0441 C6H7O2+ 1 111.0441 0.2 + 134.0601 C8H8NO+ 1 134.06 0.7 + 152.0707 C8H10NO2+ 1 152.0706 0.51 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 42.0338 35469.5 14 + 43.0178 677501.3 271 + 53.0386 35902.4 14 + 55.0179 38864.2 15 + 65.0386 277986.1 111 + 66.0464 31854.8 12 + 79.0541 23850.6 9 + 80.0495 62896.9 25 + 82.0652 77090.9 30 + 92.0495 185104.1 74 + 93.0335 107104.4 42 + 110.06 2497217.1 999 + 111.0441 238165.1 95 + 134.0601 46075.9 18 + 152.0707 1459751.1 583 +// diff --git a/UoB/MSBNK-UoB-XB000006.txt b/UoB/MSBNK-UoB-XB000006.txt new file mode 100644 index 00000000000..4e4f3a8828e --- /dev/null +++ b/UoB/MSBNK-UoB-XB000006.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-UoB-XB000006 +RECORD_TITLE: Ramipril; LC-ESI-FT; MS2; CE: 20,40,130%; R=30000; [M+H]+ +DATE: 2022.11.08 +AUTHORS: Tara J. Bowen, University of Birmingham, UK +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Reference standard +COMMENT: INTERNAL_ID 7040 +CH$NAME: Ramipril +CH$NAME: (2S,3aS,6aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid +CH$COMPOUND_CLASS: Non-Natural Product; Pharmaceutical drug +CH$FORMULA: C23H32N2O5 +CH$EXACT_MASS: 416.2311 +CH$SMILES: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@H]3CCC[C@H]3C[C@H]2C(=O)O +CH$IUPAC: InChI=1S/C23H32N2O5/c1-3-30-23(29)18(13-12-16-8-5-4-6-9-16)24-15(2)21(26)25-19-11-7-10-17(19)14-20(25)22(27)28/h4-6,8-9,15,17-20,24H,3,7,10-14H2,1-2H3,(H,27,28)/t15-,17-,18-,19-,20-/m0/s1 +CH$LINK: CAS 87333-19-5 +CH$LINK: CHEBI 8774 +CH$LINK: KEGG D00421 +CH$LINK: PUBCHEM CID:5362129 +CH$LINK: INCHIKEY HDACQVRGBOVJII-JBDAPHQKSA-N +CH$LINK: CHEMSPIDER 4514937 +AC$INSTRUMENT: Vanquish Horizon UHPLC Thermo Scientific; Orbitrap ID-X Tribrid MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 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1696556.9 104 + 67.0543 114437.9 7 + 73.0648 163527.2 10 + 74.0239 60590.8 3 + 91.0542 8256184 507 + 92.0576 3886983.5 238 + 95.0494 49539.8 3 + 102.055 365462.9 22 + 110.0964 252870.5 15 + 115.0543 1192784.4 73 + 116.0576 742848.6 45 + 117.0699 2311575.8 142 + 118.0733 1446441.1 88 + 130.0863 3549173.2 218 + 134.0965 1419590.6 87 + 156.1019 1138007.5 69 + 160.1121 1974730.1 121 + 162.1278 80557 4 + 206.1175 100962.9 6 + 234.1488 9889324 608 + 236.1553 1984775.8 122 + 237.1582 46053.5 2 + 343.2017 5254393.2 323 + 417.2385 16248838.8 999 +// From 899b9c27f58ede7f0c740312c70474000985dbfa Mon Sep 17 00:00:00 2001 From: tarabowen Date: Thu, 11 May 2023 13:23:14 +0100 Subject: [PATCH 02/24] Add and update records (UoB) --- ...oB-XB000001.txt => MSBNK-UoB-XB000100.txt} | 4 +- UoB/MSBNK-UoB-XB000101.txt | 47 +++++ UoB/MSBNK-UoB-XB000102.txt | 60 ++++++ UoB/MSBNK-UoB-XB000103.txt | 67 +++++++ UoB/MSBNK-UoB-XB000104.txt | 133 +++++++++++++ UoB/MSBNK-UoB-XB000105.txt | 176 +++++++++++++++++ UoB/MSBNK-UoB-XB000106.txt | 47 +++++ UoB/MSBNK-UoB-XB000107.txt | 53 +++++ UoB/MSBNK-UoB-XB000108.txt | 137 +++++++++++++ UoB/MSBNK-UoB-XB000109.txt | 87 +++++++++ UoB/MSBNK-UoB-XB000110.txt | 140 ++++++++++++++ UoB/MSBNK-UoB-XB000111.txt | 147 ++++++++++++++ UoB/MSBNK-UoB-XB000112.txt | 151 +++++++++++++++ ...oB-XB000002.txt => MSBNK-UoB-XB000200.txt} | 4 +- UoB/MSBNK-UoB-XB000201.txt | 145 ++++++++++++++ UoB/MSBNK-UoB-XB000202.txt | 81 ++++++++ UoB/MSBNK-UoB-XB000203.txt | 54 ++++++ UoB/MSBNK-UoB-XB000204.txt | 51 +++++ UoB/MSBNK-UoB-XB000205.txt | 139 ++++++++++++++ UoB/MSBNK-UoB-XB000206.txt | 99 ++++++++++ UoB/MSBNK-UoB-XB000207.txt | 96 ++++++++++ UoB/MSBNK-UoB-XB000208.txt | 181 ++++++++++++++++++ UoB/MSBNK-UoB-XB000209.txt | 153 +++++++++++++++ UoB/MSBNK-UoB-XB000210.txt | 65 +++++++ UoB/MSBNK-UoB-XB000211.txt | 94 +++++++++ UoB/MSBNK-UoB-XB000212.txt | 168 ++++++++++++++++ UoB/MSBNK-UoB-XB000213.txt | 73 +++++++ UoB/MSBNK-UoB-XB000214.txt | 73 +++++++ UoB/MSBNK-UoB-XB000215.txt | 61 ++++++ ...oB-XB000003.txt => MSBNK-UoB-XB000300.txt} | 4 +- UoB/MSBNK-UoB-XB000301.txt | 63 ++++++ UoB/MSBNK-UoB-XB000302.txt | 85 ++++++++ UoB/MSBNK-UoB-XB000303.txt | 59 ++++++ UoB/MSBNK-UoB-XB000304.txt | 43 +++++ UoB/MSBNK-UoB-XB000305.txt | 41 ++++ UoB/MSBNK-UoB-XB000306.txt | 47 +++++ ...oB-XB000004.txt => MSBNK-UoB-XB000400.txt} | 4 +- UoB/MSBNK-UoB-XB000401.txt | 44 +++++ UoB/MSBNK-UoB-XB000402.txt | 80 ++++++++ UoB/MSBNK-UoB-XB000403.txt | 130 +++++++++++++ UoB/MSBNK-UoB-XB000404.txt | 45 +++++ UoB/MSBNK-UoB-XB000405.txt | 55 ++++++ UoB/MSBNK-UoB-XB000406.txt | 43 +++++ ...oB-XB000005.txt => MSBNK-UoB-XB000500.txt} | 4 +- UoB/MSBNK-UoB-XB000501.txt | 55 ++++++ UoB/MSBNK-UoB-XB000502.txt | 45 +++++ UoB/MSBNK-UoB-XB000503.txt | 62 ++++++ UoB/MSBNK-UoB-XB000504.txt | 63 ++++++ ...oB-XB000006.txt => MSBNK-UoB-XB000600.txt} | 4 +- UoB/MSBNK-UoB-XB000700.txt | 55 ++++++ UoB/MSBNK-UoB-XB000701.txt | 71 +++++++ UoB/MSBNK-UoB-XB000800.txt | 48 +++++ UoB/MSBNK-UoB-XB000900.txt | 108 +++++++++++ UoB/MSBNK-UoB-XB000901.txt | 122 ++++++++++++ UoB/MSBNK-UoB-XB000902.txt | 116 +++++++++++ UoB/MSBNK-UoB-XB000903.txt | 57 ++++++ 56 files changed, 4327 insertions(+), 12 deletions(-) rename UoB/{MSBNK-UoB-XB000001.txt => MSBNK-UoB-XB000100.txt} (99%) create mode 100644 UoB/MSBNK-UoB-XB000101.txt create mode 100644 UoB/MSBNK-UoB-XB000102.txt create mode 100644 UoB/MSBNK-UoB-XB000103.txt create mode 100644 UoB/MSBNK-UoB-XB000104.txt create mode 100644 UoB/MSBNK-UoB-XB000105.txt create mode 100644 UoB/MSBNK-UoB-XB000106.txt create mode 100644 UoB/MSBNK-UoB-XB000107.txt create mode 100644 UoB/MSBNK-UoB-XB000108.txt create mode 100644 UoB/MSBNK-UoB-XB000109.txt create mode 100644 UoB/MSBNK-UoB-XB000110.txt create mode 100644 UoB/MSBNK-UoB-XB000111.txt create mode 100644 UoB/MSBNK-UoB-XB000112.txt rename UoB/{MSBNK-UoB-XB000002.txt => MSBNK-UoB-XB000200.txt} (98%) create mode 100644 UoB/MSBNK-UoB-XB000201.txt create mode 100644 UoB/MSBNK-UoB-XB000202.txt create mode 100644 UoB/MSBNK-UoB-XB000203.txt create mode 100644 UoB/MSBNK-UoB-XB000204.txt create mode 100644 UoB/MSBNK-UoB-XB000205.txt create mode 100644 UoB/MSBNK-UoB-XB000206.txt create mode 100644 UoB/MSBNK-UoB-XB000207.txt create mode 100644 UoB/MSBNK-UoB-XB000208.txt create mode 100644 UoB/MSBNK-UoB-XB000209.txt create mode 100644 UoB/MSBNK-UoB-XB000210.txt create mode 100644 UoB/MSBNK-UoB-XB000211.txt create mode 100644 UoB/MSBNK-UoB-XB000212.txt create mode 100644 UoB/MSBNK-UoB-XB000213.txt create mode 100644 UoB/MSBNK-UoB-XB000214.txt create mode 100644 UoB/MSBNK-UoB-XB000215.txt rename UoB/{MSBNK-UoB-XB000003.txt => MSBNK-UoB-XB000300.txt} (98%) create mode 100644 UoB/MSBNK-UoB-XB000301.txt create mode 100644 UoB/MSBNK-UoB-XB000302.txt create mode 100644 UoB/MSBNK-UoB-XB000303.txt create mode 100644 UoB/MSBNK-UoB-XB000304.txt create mode 100644 UoB/MSBNK-UoB-XB000305.txt create mode 100644 UoB/MSBNK-UoB-XB000306.txt rename UoB/{MSBNK-UoB-XB000004.txt => MSBNK-UoB-XB000400.txt} (99%) create mode 100644 UoB/MSBNK-UoB-XB000401.txt create mode 100644 UoB/MSBNK-UoB-XB000402.txt create mode 100644 UoB/MSBNK-UoB-XB000403.txt create mode 100644 UoB/MSBNK-UoB-XB000404.txt create mode 100644 UoB/MSBNK-UoB-XB000405.txt create mode 100644 UoB/MSBNK-UoB-XB000406.txt rename UoB/{MSBNK-UoB-XB000005.txt => MSBNK-UoB-XB000500.txt} (98%) create mode 100644 UoB/MSBNK-UoB-XB000501.txt create mode 100644 UoB/MSBNK-UoB-XB000502.txt create mode 100644 UoB/MSBNK-UoB-XB000503.txt create mode 100644 UoB/MSBNK-UoB-XB000504.txt rename UoB/{MSBNK-UoB-XB000006.txt => MSBNK-UoB-XB000600.txt} (98%) create mode 100644 UoB/MSBNK-UoB-XB000700.txt create mode 100644 UoB/MSBNK-UoB-XB000701.txt create mode 100644 UoB/MSBNK-UoB-XB000800.txt create mode 100644 UoB/MSBNK-UoB-XB000900.txt create mode 100644 UoB/MSBNK-UoB-XB000901.txt create mode 100644 UoB/MSBNK-UoB-XB000902.txt create mode 100644 UoB/MSBNK-UoB-XB000903.txt diff --git a/UoB/MSBNK-UoB-XB000001.txt b/UoB/MSBNK-UoB-XB000100.txt similarity index 99% rename from UoB/MSBNK-UoB-XB000001.txt rename to UoB/MSBNK-UoB-XB000100.txt index 42b1b28e10a..0a454f3831e 100644 --- a/UoB/MSBNK-UoB-XB000001.txt +++ b/UoB/MSBNK-UoB-XB000100.txt @@ -1,9 +1,9 @@ -ACCESSION: MSBNK-UoB-XB000001 +ACCESSION: MSBNK-UoB-XB000100 RECORD_TITLE: Sunitinib; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ DATE: 2022.11.08 AUTHORS: Tara J. Bowen, University of Birmingham, UK LICENSE: CC BY -PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) COMMENT: CONFIDENCE Reference standard COMMENT: INTERNAL_ID 7871 CH$NAME: Sunitinib diff --git a/UoB/MSBNK-UoB-XB000101.txt b/UoB/MSBNK-UoB-XB000101.txt new file mode 100644 index 00000000000..50a075bc0c1 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000101.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UoB-XB000101 +RECORD_TITLE: sunitinib_BTP_M4; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.20 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b) +COMMENT: INTERNAL_ID 12760 +CH$NAME: sunitinib_BTP_M4 +CH$NAME: N-[2-(ethylamino)-1-hydroxyethyl]-5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C20H23FN4O3 +CH$EXACT_MASS: 386.1754 +CH$SMILES: CCNCC(O)NC(C1=C(NC(/C=C2C3=C(C=CC(F)=C3)NC/2=O)=C1C)C)=O +CH$IUPAC: InChI=1S/C20H23FN4O3/c1-4-22-9-17(26)25-20(28)18-10(2)16(23-11(18)3)8-14-13-7-12(21)5-6-15(13)24-19(14)27/h5-8,17,22-23,26H,4,9H2,1-3H3,(H,24,27)(H,25,28)/b14-8- +CH$LINK: PUBCHEM CID:118753424 +CH$LINK: INCHIKEY QUJFMDVNASGNAN-ZSOIEALJSA-N +CH$LINK: CHEMSPIDER 58994278 +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.068 min +MS$FOCUSED_ION: BASE_PEAK 387.1826 +MS$FOCUSED_ION: PRECURSOR_M/Z 387.1827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0002-3090000000-ece1922b4c32a1da8521 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0604 C2H7N2+ 1 59.0604 0.7 + 283.0888 C16H12FN2O2+ 1 283.0877 3.79 + 299.0822 C16H12FN2O3+ 2 299.0826 -1.61 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 59.0604 9598.5 497 + 283.0888 5696.7 295 + 299.0822 19271.7 999 +// diff --git a/UoB/MSBNK-UoB-XB000102.txt b/UoB/MSBNK-UoB-XB000102.txt new file mode 100644 index 00000000000..06a12c51a20 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000102.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UoB-XB000102 +RECORD_TITLE: sunitinib_BTP_M9; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.20 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b) +COMMENT: INTERNAL_ID 13463 +CH$NAME: sunitinib_BTP_M9 +CH$NAME: Sunitinib metabolite M9 +CH$NAME: N-[2-(diethylamino)ethyl]-5-[(5-fluoro-2-hydroxy-1H-indol-3-yl)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C22H29FN4O2 +CH$EXACT_MASS: 400.2275 +CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)CC2=C(NC3=C2C=C(C=C3)F)O)C +CH$IUPAC: InChI=1S/C22H29FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11,25-26,28H,5-6,9-10,12H2,1-4H3,(H,24,29) +CH$LINK: CAS 1415563-17-5 +CH$LINK: PUBCHEM CID:156028076 +CH$LINK: INCHIKEY BQMKKRSREUVTEB-UHFFFAOYSA-N +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.050 min +MS$FOCUSED_ION: BASE_PEAK 401.2346 +MS$FOCUSED_ION: PRECURSOR_M/Z 401.2347 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-055r-6951000000-48a57696a8797f6eb5c6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 FH4N3+ 2 65.0384 0.91 + 70.0411 C4H6O+ 1 70.0413 -3.32 + 79.0541 CH6FN3+ 2 79.054 0.46 + 93.0332 CH4FN3O+ 2 93.0333 -1.13 + 106.0648 C2H7FN4+ 2 106.0649 -0.81 + 107.0729 C7H9N+ 2 107.073 -0.57 + 134.0599 C3H7FN4O+ 2 134.0598 0.23 + 285.103 C16H14FN2O2+ 2 285.1034 -1.35 + 328.1446 C21H18N3O+ 2 328.1444 0.49 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 65.0384 14383.7 350 + 70.0411 15137.7 368 + 79.0541 7965.6 193 + 93.0332 8401.8 204 + 106.0648 22861.8 556 + 107.0729 12215.1 297 + 134.0599 28711.2 698 + 285.103 41052.3 999 + 328.1446 13614.4 331 +// diff --git a/UoB/MSBNK-UoB-XB000103.txt b/UoB/MSBNK-UoB-XB000103.txt new file mode 100644 index 00000000000..50850b678c3 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000103.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UoB-XB000103 +RECORD_TITLE: sunitinib_BTP_M11; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.20 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b) +COMMENT: INTERNAL_ID 15590 +CH$NAME: sunitinib_BTP_M11 +CH$NAME: 2-[[5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]acetic acid +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C18H16FN3O4 +CH$EXACT_MASS: 357.1125 +CH$SMILES: OC(CNC(C1=C(C)NC(/C=C2C3=C(NC/2=O)C=CC(F)=C3)=C1C)=O)=O +CH$IUPAC: InChI=1S/C18H16FN3O4/c1-8-14(21-9(2)16(8)18(26)20-7-15(23)24)6-12-11-5-10(19)3-4-13(11)22-17(12)25/h3-6,21H,7H2,1-2H3,(H,20,26)(H,22,25)(H,23,24)/b12-6- +CH$LINK: PUBCHEM CID:59069527 +CH$LINK: INCHIKEY PCPTUYGTADXVFI-SDQBBNPISA-N +CH$LINK: CHEMSPIDER 58972640 +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.020 min +MS$FOCUSED_ION: BASE_PEAK 358.1196 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.1198 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-001i-0390000000-fcbd8f0926f33432a285 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.0556 CH6N3+ 1 60.0556 0.13 + 183.0604 C13H8F+ 1 183.0605 -0.48 + 184.0557 C12H7FN+ 1 184.0557 0 + 185.0633 C12H8FN+ 1 185.0635 -1.11 + 185.0641 C12H8FN+ 1 185.0635 2.93 + 189.0457 C10H6FN2O+ 1 189.0459 -1.04 + 209.0631 C14H8FN+ 1 209.0635 -2.27 + 209.0636 C14H8FN+ 1 209.0635 0.54 + 210.071 C14H9FN+ 1 210.0714 -1.46 + 257.1077 C18H13N2+ 2 257.1073 1.43 + 282.0804 C16H11FN2O2+ 1 282.0799 1.57 + 283.0876 C16H12FN2O2+ 1 283.0877 -0.41 + 284.091 C16H14NO4+ 1 284.0917 -2.41 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 60.0556 4735.5 107 + 183.0604 4765.2 107 + 184.0557 3909.4 88 + 185.0633 5372 121 + 185.0641 8480.4 191 + 189.0457 4895 110 + 209.0631 5475.9 123 + 209.0636 6104.8 138 + 210.071 4834.6 109 + 257.1077 4590.2 103 + 282.0804 4253.9 96 + 283.0876 44190.5 999 + 284.091 7678 173 +// diff --git a/UoB/MSBNK-UoB-XB000104.txt b/UoB/MSBNK-UoB-XB000104.txt new file mode 100644 index 00000000000..9d2e5278b26 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000104.txt @@ -0,0 +1,133 @@ +ACCESSION: MSBNK-UoB-XB000104 +RECORD_TITLE: sunitinib_BTP_M1; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.20 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b) +COMMENT: INTERNAL_ID 16187 +CH$NAME: sunitinib_BTP_M1 +CH$NAME: N-[2-(ethylamino)ethyl]-5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C20H23FN4O2 +CH$EXACT_MASS: 370.1805 +CH$SMILES: CCNCCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C +CH$IUPAC: InChI=1S/C20H23FN4O2/c1-4-22-7-8-23-20(27)18-11(2)17(24-12(18)3)10-15-14-9-13(21)5-6-16(14)25-19(15)26/h5-6,9-10,22,24H,4,7-8H2,1-3H3,(H,23,27)(H,25,26) +CH$LINK: CAS 356068-97-8 +CH$LINK: PUBCHEM CID:67984615 +CH$LINK: INCHIKEY LIZNIAKSBJKPQC-UHFFFAOYSA-N +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.053 min +MS$FOCUSED_ION: BASE_PEAK 371.1876 +MS$FOCUSED_ION: PRECURSOR_M/Z 371.1878 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-001i-0490000000-206910120c40fa96b24c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 2 65.0386 -0.93 + 133.0446 C9H6F+ 1 133.0448 -1.23 + 133.0449 C9H6F+ 1 133.0448 1.07 + 146.04 C9H5FN+ 1 146.0401 -0.12 + 148.0556 C9H7FN+ 1 148.0557 -0.76 + 157.0444 C11H6F+ 1 157.0448 -2.67 + 157.045 C11H6F+ 1 157.0448 1.27 + 158.0399 C10H5FN+ 1 158.0401 -0.67 + 164.05 C12H6N+ 3 164.0495 3.34 + 170.0526 C12H7F+ 1 170.0526 -0.41 + 172.0553 C11H7FN+ 1 172.0557 -2.62 + 181.045 C13H6F+ 1 181.0448 1.18 + 183.0601 C13H8F+ 1 183.0605 -1.77 + 183.0607 C13H8F+ 1 183.0605 1.32 + 184.055 C12H7FN+ 1 184.0557 -3.81 + 184.0555 C12H7FN+ 1 184.0557 -1.16 + 185.0636 C12H8FN+ 1 185.0635 0.54 + 186.0707 C12H9FN+ 1 186.0714 -3.52 + 186.0717 C12H9FN+ 1 186.0714 1.73 + 187.056 C12H8FO+ 1 187.0554 3.15 + 189.0454 C10H6FN2O+ 2 189.0459 -2.49 + 189.0458 C10H6FN2O+ 1 189.0459 -0.52 + 190.0659 C11H9FNO+ 2 190.0663 -2 + 196.0549 C13H7FN+ 1 196.0557 -4.07 + 198.0717 C13H9FN+ 1 198.0714 1.89 + 200.087 C13H11FN+ 1 200.087 -0.2 + 208.0554 C14H7FN+ 1 208.0557 -1.29 + 208.0562 C14H7FN+ 1 208.0557 2.3 + 209.0631 C14H8FN+ 1 209.0635 -2.27 + 209.0634 C14H8FN+ 1 209.0635 -0.66 + 210.0716 C14H9FN+ 1 210.0714 1.19 + 210.0722 C14H9FN+ 1 210.0714 3.92 + 214.0656 C16H8N+ 3 214.0651 2.22 + 214.0661 C13H9FNO+ 2 214.0663 -0.91 + 227.0976 C14H12FN2+ 1 227.0979 -1.4 + 237.0814 C15H10FN2+ 1 237.0823 -3.7 + 237.0821 C15H10FN2+ 1 237.0823 -0.55 + 237.0826 C15H10FN2+ 1 237.0823 1.54 + 238.0661 C15H9FNO+ 3 238.0663 -0.69 + 238.0665 C15H9FNO+ 1 238.0663 0.98 + 240.0687 C14H9FN2O+ 2 240.0693 -2.55 + 240.0695 C14H9FN2O+ 1 240.0693 0.78 + 255.0932 C15H12FN2O+ 1 255.0928 1.45 + 283.0876 C16H12FN2O2+ 2 283.0877 -0.31 + 326.1288 C18H17FN3O2+ 1 326.1299 -3.49 + 326.1299 C18H17FN3O2+ 1 326.1299 -0.03 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 65.0385 1136572.7 63 + 133.0446 627864.9 35 + 133.0449 928043.3 52 + 146.04 1905769.6 106 + 148.0556 337212.9 18 + 157.0444 1420654.4 79 + 157.045 1145641.9 64 + 158.0399 348353.2 19 + 164.05 328550.2 18 + 170.0526 1403240 78 + 172.0553 364743.8 20 + 181.045 315352.3 17 + 183.0601 1105326 62 + 183.0607 1511995.1 84 + 184.055 910356.9 51 + 184.0555 1815068.6 101 + 185.0636 2410066.5 135 + 186.0707 443402.8 24 + 186.0717 676113.3 37 + 187.056 343292.8 19 + 189.0454 1220122.6 68 + 189.0458 1201364 67 + 190.0659 852740.9 47 + 196.0549 405719.1 22 + 198.0717 177394.6 9 + 200.087 1596171.1 89 + 208.0554 1149249.5 64 + 208.0562 1328204.4 74 + 209.0631 2971126.5 166 + 209.0634 2082671.8 116 + 210.0716 3179038.4 178 + 210.0722 1067538.3 59 + 214.0656 1750481.1 98 + 214.0661 1146875.2 64 + 227.0976 971835.2 54 + 237.0814 1207927.6 67 + 237.0821 1212163.9 68 + 237.0826 1182749.7 66 + 238.0661 2590468.8 145 + 238.0665 1388929.8 77 + 240.0687 1150510 64 + 240.0695 307013.3 17 + 255.0932 281753.1 15 + 283.0876 17800800 999 + 326.1288 2473322.5 138 + 326.1299 1530204.9 85 +// diff --git a/UoB/MSBNK-UoB-XB000105.txt b/UoB/MSBNK-UoB-XB000105.txt new file mode 100644 index 00000000000..777b48d9a8f --- /dev/null +++ b/UoB/MSBNK-UoB-XB000105.txt @@ -0,0 +1,176 @@ +ACCESSION: MSBNK-UoB-XB000105 +RECORD_TITLE: sunitinib_BTP_M14; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.20 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b) +COMMENT: INTERNAL_ID 16762 +CH$NAME: sunitinib_BTP_M14 +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C20H21FN4O3 +CH$EXACT_MASS: 384.1598 +CH$SMILES: CCNC(C/N=C(O)/C1=C(C)NC(/C=C2C3=C(NC/2=O)C=CC(F)=C3)=C1C)=O +CH$IUPAC: InChI=1S/C20H21FN4O3/c1-4-22-17(26)9-23-20(28)18-10(2)16(24-11(18)3)8-14-13-7-12(21)5-6-15(13)25-19(14)27/h5-8,24H,4,9H2,1-3H3,(H,22,26)(H,23,28)(H,25,27)/b14-8- +CH$LINK: INCHIKEY RLZXDWFMBVCZEM-ZSOIEALJSA-N +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.012 min +MS$FOCUSED_ION: BASE_PEAK 385.1669 +MS$FOCUSED_ION: PRECURSOR_M/Z 385.167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-001i-1590000000-fc8503bf9f13e9e1f3d7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 2.1 + 59.0492 C3H7O+ 1 59.0491 0.88 + 65.0385 FH4N3+ 2 65.0384 1.38 + 65.0386 C5H5+ 2 65.0386 -0.05 + 67.0541 FH6N3+ 2 67.054 0.85 + 75.0227 CH2FN3+ 2 75.0227 -0.96 + 79.0539 CH6FN3+ 2 79.054 -1.09 + 81.0696 CH8FN3+ 2 81.0697 -0.81 + 91.054 C2H6FN3+ 2 91.054 -0.46 + 95.0489 CH6FN3O+ 2 95.0489 -0.56 + 95.0853 C2H10FN3+ 2 95.0853 -0.33 + 133.0448 C9H6F+ 1 133.0448 0.15 + 146.0403 C9H5FN+ 1 146.0401 1.4 + 148.0557 C9H7FN+ 1 148.0557 -0.14 + 150.0349 C8H5FNO+ 1 150.035 -0.72 + 157.0448 C11H6F+ 1 157.0448 -0.34 + 157.045 C11H6F+ 1 157.0448 1.46 + 158.04 C10H5FN+ 1 158.0401 -0.28 + 163.0544 C13H7+ 2 163.0542 1.28 + 164.049 C7H5FN4+ 2 164.0493 -1.95 + 164.05 C12H6N+ 3 164.0495 3.25 + 170.0528 C12H7F+ 1 170.0526 0.71 + 172.056 C11H7FN+ 1 172.0557 1.81 + 181.0449 C13H6F+ 1 181.0448 0.51 + 183.0603 C13H8F+ 1 183.0605 -1.06 + 183.0607 C13H8F+ 1 183.0605 1.48 + 184.055 C12H7FN+ 1 184.0557 -3.73 + 184.0555 C12H7FN+ 1 184.0557 -0.91 + 185.0632 C12H8FN+ 1 185.0635 -1.57 + 185.0637 C12H8FN+ 1 185.0635 0.95 + 186.0705 C12H9FN+ 1 186.0714 -4.75 + 186.0715 C12H9FN+ 1 186.0714 0.54 + 186.0722 C12H9FN+ 1 186.0714 4.56 + 189.0456 C10H6FN2O+ 2 189.0459 -1.45 + 189.046 C10H6FN2O+ 1 189.0459 0.9 + 190.0653 C14H8N+ 2 190.0651 0.88 + 190.0661 C11H9FNO+ 1 190.0663 -0.72 + 195.0478 C13H6FN+ 1 195.0479 -0.32 + 196.0548 C13H7FN+ 1 196.0557 -4.54 + 196.0555 C13H7FN+ 1 196.0557 -0.88 + 198.0713 C13H9FN+ 1 198.0714 -0.11 + 198.072 C13H9FN+ 1 198.0714 3.05 + 200.0867 C13H11FN+ 1 200.087 -1.27 + 208.0555 C14H7FN+ 1 208.0557 -0.78 + 208.056 C14H7FN+ 1 208.0557 1.64 + 209.063 C14H8FN+ 1 209.0635 -2.67 + 209.0634 C14H8FN+ 1 209.0635 -0.84 + 209.0639 C14H8FN+ 1 209.0635 1.82 + 210.0705 C14H9FN+ 1 210.0714 -3.89 + 210.0713 C14H9FN+ 1 210.0714 -0.04 + 210.0717 C14H9FN+ 1 210.0714 1.88 + 211.0665 C13H8FN2+ 1 211.0666 -0.66 + 214.0661 C13H9FNO+ 2 214.0663 -0.91 + 214.0666 C13H9FNO+ 1 214.0663 1.52 + 227.0978 C14H12FN2+ 1 227.0979 -0.46 + 236.0742 C15H9FN2+ 1 236.0744 -0.77 + 237.0814 C15H10FN2+ 1 237.0823 -3.7 + 237.0821 C15H10FN2+ 1 237.0823 -0.68 + 237.0827 C15H10FN2+ 1 237.0823 1.96 + 238.0661 C15H9FNO+ 2 238.0663 -0.56 + 238.0666 C15H9FNO+ 1 238.0663 1.3 + 239.0611 C14H8FN2O+ 2 239.0615 -1.63 + 240.0686 C17H8N2+ 2 240.0682 1.73 + 240.0692 C14H9FN2O+ 2 240.0693 -0.49 + 253.0769 C15H10FN2O+ 2 253.0772 -0.95 + 255.0925 C15H12FN2O+ 2 255.0928 -1.12 + 283.0877 C16H12FN2O2+ 2 283.0877 -0.09 + 284.0905 C14H12N4O3+ 1 284.0904 0.54 + 284.091 C14H12N4O3+ 1 284.0904 2.05 +PK$NUM_PEAK: 69 +PK$PEAK: m/z int. rel.int. + 55.0543 5990.3 35 + 59.0492 10176.7 60 + 65.0385 7320.9 43 + 65.0386 8393.4 50 + 67.0541 7744.9 46 + 75.0227 7245.7 43 + 79.0539 6081.9 36 + 81.0696 5073.9 30 + 91.054 6221.4 37 + 95.0489 6311.3 37 + 95.0853 4368.8 26 + 133.0448 9743.4 58 + 146.0403 7556.6 45 + 148.0557 8283.7 49 + 150.0349 7565.8 45 + 157.0448 8525.2 50 + 157.045 8723.5 52 + 158.04 7282 43 + 163.0544 7492.5 44 + 164.049 8436.7 50 + 164.05 7789.2 46 + 170.0528 6216 37 + 172.056 9770.6 58 + 181.0449 7088.5 42 + 183.0603 9303.2 55 + 183.0607 12381.5 73 + 184.055 11660.7 69 + 184.0555 9842.4 58 + 185.0632 14181.3 84 + 185.0637 17863.5 106 + 186.0705 9055.6 53 + 186.0715 10818.6 64 + 186.0722 11320 67 + 189.0456 12260.2 73 + 189.046 10085.6 60 + 190.0653 8182.8 48 + 190.0661 8237.5 49 + 195.0478 7174.3 42 + 196.0548 9520.3 56 + 196.0555 6796.2 40 + 198.0713 8170.7 48 + 198.072 8523.2 50 + 200.0867 8749.5 52 + 208.0555 10734.7 63 + 208.056 10048.9 59 + 209.063 12702.6 75 + 209.0634 20477 122 + 209.0639 14401.4 85 + 210.0705 11481.3 68 + 210.0713 20531.6 122 + 210.0717 22454.7 133 + 211.0665 5896.1 35 + 214.0661 11142.6 66 + 214.0666 9213.4 54 + 227.0978 8856.2 52 + 236.0742 7559.8 45 + 237.0814 8416.3 50 + 237.0821 10445 62 + 237.0827 10239.5 61 + 238.0661 18583.3 110 + 238.0666 15295.9 91 + 239.0611 7723.8 46 + 240.0686 7000 41 + 240.0692 9503.3 56 + 253.0769 8719.3 51 + 255.0925 8367.9 49 + 283.0877 167590.6 999 + 284.0905 29488.8 175 + 284.091 31164.9 185 +// diff --git a/UoB/MSBNK-UoB-XB000106.txt b/UoB/MSBNK-UoB-XB000106.txt new file mode 100644 index 00000000000..850314344ea --- /dev/null +++ b/UoB/MSBNK-UoB-XB000106.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UoB-XB000106 +RECORD_TITLE: sunitinib_BTP_M8; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.20 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b) +COMMENT: INTERNAL_ID 17308 +CH$NAME: sunitinib_BTP_M8 +CH$NAME: N-[2-(diethylamino)ethyl]-5-[(5-hydroxy-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C22H28N4O3 +CH$EXACT_MASS: 396.2161 +CH$SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)O)NC2=O)C +CH$IUPAC: InChI=1S/C22H28N4O3/c1-5-26(6-2)10-9-23-22(29)20-13(3)19(24-14(20)4)12-17-16-11-15(27)7-8-18(16)25-21(17)28/h7-8,11-12,24,27H,5-6,9-10H2,1-4H3,(H,23,29)(H,25,28) +CH$LINK: CAS 1126899-61-3 +CH$LINK: PUBCHEM CID:78104160 +CH$LINK: INCHIKEY YBNMTJYLJWAMGJ-UHFFFAOYSA-N +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.060 min +MS$FOCUSED_ION: BASE_PEAK 397.2233 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.2234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-001i-3093000000-dede988b297041b4bf5d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 85.0281 C4H5O2+ 1 85.0284 -3.55 + 281.092 C16H13N2O3+ 1 281.0921 -0.33 + 324.1341 C18H18N3O3+ 1 324.1343 -0.46 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 85.0281 17668.4 412 + 281.092 42801.6 999 + 324.1341 15243.8 355 +// diff --git a/UoB/MSBNK-UoB-XB000107.txt b/UoB/MSBNK-UoB-XB000107.txt new file mode 100644 index 00000000000..01bdbea7658 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000107.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UoB-XB000107 +RECORD_TITLE: sunitinib_BTP_M5; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.20 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Tentative identification, substance class known (Level 3) +COMMENT: INTERNAL_ID 20231 +CH$NAME: sunitinib_BTP_M5 +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C22H27FN4O6S +CH$EXACT_MASS: 494.1635 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.020 min +MS$FOCUSED_ION: BASE_PEAK 495.1707 +MS$FOCUSED_ION: PRECURSOR_M/Z 495.1708 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0002-1098300000-c7f010cb66769d415f0f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0593 C4H9O2+ 1 89.0597 -4.94 + 271.0872 C12H17NO4S+ 6 271.0873 -0.13 + 299.0823 C13H17NO5S+ 5 299.0822 0.51 + 300.0866 C16H14NO5+ 5 300.0866 -0.08 + 342.1245 C15H22N2O5S+ 5 342.1244 0.29 + 379.0396 C16H12FN2O6S+ 4 379.0395 0.35 + 415.2153 C22H28FN4O3+ 1 415.214 3.12 + 422.0805 C21H16N3O5S+ 2 422.0805 0.01 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 89.0593 4835.1 145 + 271.0872 4749.7 142 + 299.0823 33182.9 999 + 300.0866 5692.2 171 + 342.1245 16487.1 496 + 379.0396 14989.6 451 + 415.2153 6683.7 201 + 422.0805 10069.5 303 +// diff --git a/UoB/MSBNK-UoB-XB000108.txt b/UoB/MSBNK-UoB-XB000108.txt new file mode 100644 index 00000000000..da9d8d775a7 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000108.txt @@ -0,0 +1,137 @@ +ACCESSION: MSBNK-UoB-XB000108 +RECORD_TITLE: sunitinib_BTP_M2; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.20 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b) +COMMENT: INTERNAL_ID 17993 +CH$NAME: sunitinib_BTP_M2 +CH$NAME: N,N-diethyl-2-[[5-[(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-2,4-dimethyl-1H-pyrrole-3-carbonyl]amino]ethanamine oxide +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C22H27FN4O3 +CH$EXACT_MASS: 414.2067 +CH$SMILES: CC[N+](CC)(CCNC(=O)C1=C(NC(=C1C)C=C2C3=C(C=CC(=C3)F)NC2=O)C)[O-] +CH$IUPAC: InChI=1S/C22H27FN4O3/c1-5-27(30,6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28) +CH$LINK: CAS 356068-99-0 +CH$LINK: PUBCHEM CID:91064940 +CH$LINK: INCHIKEY DNCVCKYIYMUMFC-UHFFFAOYSA-N +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.058 min +MS$FOCUSED_ION: BASE_PEAK 415.2138 +MS$FOCUSED_ION: PRECURSOR_M/Z 415.214 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-004i-0294000000-628de4a6f1de103de3b7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0961 FH11N4+ 2 86.0962 -0.93 + 86.0964 C5H12N+ 2 86.0964 -0.68 + 100.1118 CH13FN4+ 2 100.1119 -0.64 + 157.0448 C11H6F+ 1 157.0448 -0.24 + 183.0602 C13H8F+ 1 183.0605 -1.64 + 183.0606 C13H8F+ 1 183.0605 0.69 + 184.0552 C12H7FN+ 1 184.0557 -2.82 + 184.0558 C12H7FN+ 1 184.0557 0.62 + 185.0637 C12H8FN+ 1 185.0635 0.7 + 185.0639 C12H8FN+ 1 185.0635 1.86 + 186.0708 C12H9FN+ 1 186.0714 -2.82 + 189.0456 C10H6FN2O+ 2 189.0459 -1.45 + 189.0461 C10H6FN2O+ 1 189.0459 1.14 + 198.0715 C13H9FN+ 1 198.0714 0.82 + 208.0552 C14H7FN+ 1 208.0557 -2.24 + 208.0559 C14H7FN+ 1 208.0557 1.09 + 209.0633 C14H8FN+ 1 209.0635 -1.24 + 209.0637 C14H8FN+ 1 209.0635 0.91 + 210.0719 C14H9FN+ 1 210.0714 2.46 + 210.0723 C14H9FN+ 1 210.0714 4.46 + 211.0661 C13H8FN2+ 1 211.0666 -2.39 + 214.0658 C13H9FNO+ 3 214.0663 -2.08 + 214.0662 C13H9FNO+ 1 214.0663 -0.12 + 214.067 C13H9FNO+ 1 214.0663 3.58 + 227.0971 C14H12FN2+ 1 227.0979 -3.68 + 227.0978 C14H12FN2+ 1 227.0979 -0.59 + 227.0986 C14H12FN2+ 1 227.0979 2.97 + 237.0817 C15H10FN2+ 1 237.0823 -2.16 + 237.0826 C15H10FN2+ 1 237.0823 1.32 + 238.0649 C13H7FN4+ 2 238.0649 0.02 + 238.0657 C18H8N+ 3 238.0651 2.51 + 239.0855 C19H11+ 3 239.0855 0.03 + 240.0677 C17H8N2+ 1 240.0682 -2.08 + 240.0686 C17H8N2+ 2 240.0682 1.73 + 253.0755 C18H9N2+ 1 253.076 -2.16 + 253.0774 C15H10FN2O+ 1 253.0772 1.04 + 254.109 C20H14+ 3 254.109 -0.05 + 255.0923 C15H12FN2O+ 2 255.0928 -2.14 + 282.1057 C18H15FO2+ 1 282.1051 2.31 + 283.0876 C16H12FN2O2+ 2 283.0877 -0.41 + 284.0905 C14H12N4O3+ 1 284.0904 0.33 + 284.0913 C14H12N4O3+ 1 284.0904 3.07 + 299.0819 C19H11N2O2+ 2 299.0815 1.34 + 299.0828 C16H12FN2O3+ 2 299.0826 0.43 + 324.1142 C18H15FN3O2+ 3 324.1143 -0.24 + 326.1298 C18H17FN3O2+ 3 326.1299 -0.31 + 342.1239 C21H16N3O2+ 2 342.1237 0.57 + 342.1251 C18H17FN3O3+ 2 342.1248 0.89 +PK$NUM_PEAK: 48 +PK$PEAK: m/z int. rel.int. + 86.0961 60703.8 60 + 86.0964 47060.3 47 + 100.1118 26711.3 26 + 157.0448 17892.3 17 + 183.0602 49490.6 49 + 183.0606 52867.5 53 + 184.0552 62417.1 62 + 184.0558 22503.4 22 + 185.0637 129346.3 129 + 185.0639 76851.8 77 + 186.0708 34316.4 34 + 189.0456 34454.4 34 + 189.0461 63370.8 63 + 198.0715 30077.3 30 + 208.0552 21840.9 21 + 208.0559 43205.9 43 + 209.0633 131741.9 132 + 209.0637 74898.3 75 + 210.0719 81014.8 81 + 210.0723 74630.4 74 + 211.0661 57262.4 57 + 214.0658 62746.9 63 + 214.0662 57596.9 57 + 214.067 40615.7 40 + 227.0971 74666.4 74 + 227.0978 45874 46 + 227.0986 64257.2 64 + 237.0817 71163.9 71 + 237.0826 45607.3 45 + 238.0649 168412.4 169 + 238.0657 78099.6 78 + 239.0855 66174.2 66 + 240.0677 17051.9 17 + 240.0686 45428.7 45 + 253.0755 29128.5 29 + 253.0774 32477.3 32 + 254.109 72612.9 72 + 255.0923 85688 86 + 282.1057 71427.9 71 + 283.0876 370124.6 371 + 284.0905 68291.8 68 + 284.0913 50076.5 50 + 299.0819 65752.3 66 + 299.0828 72320.4 72 + 324.1142 56791.8 57 + 326.1298 994702.8 999 + 342.1239 44742.8 44 + 342.1251 23875.4 23 +// diff --git a/UoB/MSBNK-UoB-XB000109.txt b/UoB/MSBNK-UoB-XB000109.txt new file mode 100644 index 00000000000..454a19ff566 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000109.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-UoB-XB000109 +RECORD_TITLE: sunitinib_BTP_M17; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.20 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Tentative identification, substance class known (Level 3) +COMMENT: INTERNAL_ID 21282 +CH$NAME: sunitinib_BTP_M17 +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C26H31FN4O8 +CH$EXACT_MASS: 546.2126 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.110 min +MS$FOCUSED_ION: BASE_PEAK 547.2197 +MS$FOCUSED_ION: PRECURSOR_M/Z 547.2199 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a59-0290400000-c1c22d53eaa61e6c0f35 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 183.0608 C13H8F+ 2 183.0605 1.86 + 185.0637 C3H11N3O6+ 2 185.0642 -3.12 + 185.0646 C3H11N3O6+ 2 185.0642 1.83 + 186.0709 C12H9FN+ 1 186.0714 -2.5 + 189.0459 C10H6FN2O+ 2 189.0459 0.17 + 198.0716 C13H9FN+ 2 198.0714 1.28 + 209.0633 C14H8FN+ 2 209.0635 -0.99 + 210.0714 C14H9FN+ 2 210.0714 0.25 + 214.0659 C13H9FNO+ 4 214.0663 -1.66 + 214.0664 C13H9FNO+ 2 214.0663 0.73 + 227.0973 C14H12FN2+ 1 227.0979 -2.81 + 237.0817 C15H10FN2+ 1 237.0823 -2.29 + 237.083 C15H10FN2+ 3 237.0823 3.19 + 238.0662 C15H9FNO+ 3 238.0663 -0.3 + 239.0651 C10H11N2O5+ 1 239.0662 -4.92 + 240.0661 C14H10NO3+ 3 240.0655 2.28 + 240.0684 C17H8N2+ 2 240.0682 0.65 + 255.0926 C15H12FN2O+ 3 255.0928 -0.89 + 283.0876 C16H12FN2O2+ 3 283.0877 -0.58 + 284.0911 C11H13FN4O4+ 4 284.0915 -1.49 + 325.0985 C18H14FN2O3+ 2 325.0983 0.49 + 459.1195 C22H20FN2O8+ 2 459.1198 -0.68 + 460.1209 C26H19FNO6+ 1 460.1191 3.83 + 502.162 C24H25FN3O8+ 1 502.162 -0.06 + 547.2195 C26H32FN4O8+ 1 547.2199 -0.6 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 183.0608 7783.7 83 + 185.0637 12208.3 130 + 185.0646 9602 102 + 186.0709 7028.1 75 + 189.0459 10306.8 110 + 198.0716 6575.9 70 + 209.0633 13001.7 138 + 210.0714 11945.7 127 + 214.0659 8659.3 92 + 214.0664 9630.6 102 + 227.0973 7576.6 80 + 237.0817 7160.1 76 + 237.083 8961.2 95 + 238.0662 15373.3 164 + 239.0651 7334.6 78 + 240.0661 8405.5 89 + 240.0684 6061.5 64 + 255.0926 10301.8 109 + 283.0876 93594.8 999 + 284.0911 15710.3 167 + 325.0985 8306.4 88 + 459.1195 92935.6 991 + 460.1209 8558.7 91 + 502.162 10216 109 + 547.2195 8047.2 85 +// diff --git a/UoB/MSBNK-UoB-XB000110.txt b/UoB/MSBNK-UoB-XB000110.txt new file mode 100644 index 00000000000..b0220aefe0f --- /dev/null +++ b/UoB/MSBNK-UoB-XB000110.txt @@ -0,0 +1,140 @@ +ACCESSION: MSBNK-UoB-XB000110 +RECORD_TITLE: sunitinib_BTP_M13; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.20 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b) +COMMENT: INTERNAL_ID 21754 +CH$NAME: sunitinib_BTP_M13 +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C28H35FN4O9 +CH$EXACT_MASS: 590.2388 +CH$SMILES: O=C1NC(C=C(OC(C(C(OC2O)C(O)=O)O)C2O)C(F)=C3)=C3/C1=C/C4=C(C)C(C(NCCN(CC)CC)=O)=C(C)N4 +CH$IUPAC: InChI=1S/C28H35FN4O9/c1-5-33(6-2)8-7-30-26(37)20-12(3)17(31-13(20)4)10-15-14-9-16(29)19(11-18(14)32-25(15)36)41-23-21(34)24(27(38)39)42-28(40)22(23)35/h9-11,21-24,28,31,34-35,40H,5-8H2,1-4H3,(H,30,37)(H,32,36)(H,38,39)/b15-10- +CH$LINK: INCHIKEY OLBSUIITKHHXBA-GDNBJRDFSA-N +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.118 min +MS$FOCUSED_ION: BASE_PEAK 591.246 +MS$FOCUSED_ION: PRECURSOR_M/Z 591.2461 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-053r-0191210000-a2c00d121ec101dee314 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 100.1119 CH13FN4+ 2 100.1119 -0.03 + 146.0602 C9H8NO+ 2 146.06 1.05 + 148.0392 C3H5FN4O2+ 2 148.0391 0.56 + 180.0809 C13H10N+ 2 180.0808 0.61 + 183.068 C12H9NO+ 2 183.0679 0.81 + 184.0759 C12H10NO+ 2 184.0757 0.93 + 187.0504 C10H7N2O2+ 2 187.0502 1.2 + 190.0655 C14H8N+ 3 190.0651 1.72 + 191.0737 C11H10FNO+ 3 191.0741 -2.25 + 198.0915 C13H12NO+ 3 198.0913 1.06 + 198.0919 C10H13FNO2+ 3 198.0925 -2.75 + 207.0677 C9H8FN4O+ 2 207.0677 0.22 + 207.0916 C14H11N2+ 1 207.0917 -0.26 + 208.0756 C14H10NO+ 2 208.0757 -0.33 + 209.0808 C11H13O4+ 2 209.0808 -0.16 + 210.076 C5H11FN4O4+ 2 210.0759 0.4 + 212.0701 C8H9FN4O2+ 3 212.0704 -1.23 + 212.0707 C13H10NO2+ 2 212.0706 0.38 + 216.0657 C12H10NO3+ 3 216.0655 0.9 + 225.102 C14H13N2O+ 1 225.1022 -1.06 + 225.1023 C14H13N2O+ 2 225.1022 0.46 + 226.0861 C9H11FN4O2+ 2 226.0861 0.24 + 226.087 C14H12NO2+ 4 226.0863 3.34 + 235.0865 C15H11N2O+ 1 235.0866 -0.24 + 236.0707 C15H10NO2+ 3 236.0706 0.23 + 236.0937 C15H12N2O+ 2 236.0944 -3.02 + 237.0654 C14H9N2O2+ 2 237.0659 -2.11 + 237.0675 C2H13N4O9+ 2 237.0677 -0.97 + 237.0689 C14H8FN3+ 2 237.0697 -3.11 + 238.0723 C8H13FNO6+ 1 238.0721 0.47 + 238.0733 C8H13FNO6+ 2 238.0721 4.7 + 253.0969 C15H13N2O2+ 1 253.0972 -1.03 + 280.1078 C16H14N3O2+ 3 280.1081 -0.75 + 280.1086 C16H14N3O2+ 3 280.1081 1.86 + 281.0919 C16H13N2O3+ 3 281.0921 -0.55 + 282.0952 C10H18O9+ 3 282.0945 2.19 + 324.1342 C18H18N3O3+ 4 324.1343 -0.32 + 325.1373 C24H18F+ 3 325.1387 -4.21 + 325.1382 C24H18F+ 3 325.1387 -1.67 + 325.1398 C24H18F+ 3 325.1387 3.3 + 397.223 C18H34FO8+ 6 397.2232 -0.48 + 397.2244 C19H30FN4O4+ 5 397.2246 -0.28 + 457.124 C22H21N2O9+ 1 457.1242 -0.42 + 458.1263 C26H19FN2O5+ 2 458.1273 -2.08 + 458.1273 C26H19FN2O5+ 1 458.1273 0.02 + 500.1659 C24H26N3O9+ 1 500.1664 -0.96 + 500.1668 C24H26N3O9+ 2 500.1664 0.84 + 501.1654 C25H26FN2O8+ 2 501.1668 -2.76 + 501.1686 C28H24FN3O5+ 2 501.1695 -1.68 + 501.1709 C28H24FN3O5+ 1 501.1695 2.95 + 501.1753 C24H27N3O9+ 2 501.1742 2.31 +PK$NUM_PEAK: 51 +PK$PEAK: m/z int. rel.int. + 100.1119 12847.2 34 + 146.0602 10226.1 27 + 148.0392 13147.1 35 + 180.0809 21058.7 56 + 183.068 12747.4 34 + 184.0759 14237.7 38 + 187.0504 29639.5 79 + 190.0655 11089.7 29 + 191.0737 12173.3 32 + 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mode 100644 index 00000000000..b68d783fb4b --- /dev/null +++ b/UoB/MSBNK-UoB-XB000111.txt @@ -0,0 +1,147 @@ +ACCESSION: MSBNK-UoB-XB000111 +RECORD_TITLE: sunitinib_BTP_M6; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.20 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Tentative identification, substance class known (Level 3) +COMMENT: INTERNAL_ID 21786 +CH$NAME: sunitinib_BTP_M6 +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C28H35FN4O8 +CH$EXACT_MASS: 574.2439 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.105 min +MS$FOCUSED_ION: BASE_PEAK 575.2511 +MS$FOCUSED_ION: PRECURSOR_M/Z 575.2512 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-003r-0292120000-e1eba911d0cb87d6f992 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 100.1117 CH13FN4+ 2 100.1119 -1.52 + 148.0555 C9H7FN+ 1 148.0557 -1.28 + 150.035 C8H5FNO+ 1 150.035 0.04 + 183.0605 C13H8F+ 2 183.0605 0.03 + 183.0609 C4H11N2O6+ 2 183.0612 -1.59 + 185.0637 C12H8FN+ 2 185.0635 0.7 + 186.071 C12H9FN+ 1 186.0714 -1.92 + 186.0717 C12H9FN+ 2 186.0714 1.93 + 189.0457 CH9N4O7+ 2 189.0466 -4.62 + 189.0462 CH9N4O7+ 2 189.0466 -2.04 + 189.0471 CH9N4O7+ 2 189.0466 2.96 + 190.0652 C14H8N+ 2 190.0651 0.32 + 198.0716 C13H9FN+ 2 198.0714 1.47 + 200.0873 C13H11FN+ 2 200.087 1.43 + 209.0633 C14H8FN+ 2 209.0635 -1.17 + 210.0712 C14H9FN+ 2 210.0714 -0.62 + 212.0736 C13H9FN2+ 1 212.0744 -3.69 + 214.066 C13H9FNO+ 4 214.0663 -1.33 + 214.0663 C13H9FNO+ 2 214.0663 0.38 + 224.0737 C14H9FN2+ 1 224.0744 -3.04 + 225.08 C11H12FNO3+ 1 225.0796 1.72 + 225.0816 C14H10FN2+ 1 225.0823 -2.7 + 227.0976 C14H12FN2+ 2 227.0979 -1.53 + 228.0809 C17H10N+ 3 228.0808 0.68 + 228.0819 C14H11FNO+ 3 228.0819 -0.05 + 236.0743 C15H9FN2+ 2 236.0744 -0.71 + 237.082 C15H10FN2+ 2 237.0823 -1 + 238.0662 C15H9FNO+ 3 238.0663 -0.3 + 238.0671 C6H12N3O7+ 3 238.067 0.51 + 239.0643 C7H13NO8+ 2 239.0636 2.88 + 239.0652 C10H11N2O5+ 1 239.0662 -4.41 + 239.0663 C10H11N2O5+ 2 239.0662 0.25 + 240.066 C11H11FNO4+ 3 240.0667 -2.73 + 240.0673 C11H11FNO4+ 2 240.0667 2.6 + 240.0687 C17H8N2+ 2 240.0682 1.92 + 253.0768 C15H10FN2O+ 3 253.0772 -1.52 + 254.0832 C18H10N2+ 2 254.0838 -2.66 + 255.0925 C15H12FN2O+ 3 255.0928 -1.27 + 282.1042 C21H14O+ 3 282.1039 1.06 + 283.0877 C16H12FN2O2+ 3 283.0877 -0.25 + 284.0909 C14H12N4O3+ 4 284.0904 1.89 + 307.0876 C18H12FN2O2+ 3 307.0877 -0.34 + 325.0974 C21H13N2O2+ 2 325.0972 0.72 + 326.1299 C18H17FN3O2+ 4 326.1299 -0.22 + 326.1308 C20H19FO3+ 3 326.1313 -1.34 + 327.1322 C12H22FNO8+ 3 327.1324 -0.57 + 327.1341 C18H19N2O4+ 2 327.1339 0.47 + 368.14 C20H19FN3O3+ 3 368.1405 -1.46 + 368.1409 C25H20O3+ 4 368.1407 0.49 + 369.1434 C20H21N2O5+ 3 369.1445 -3.03 + 459.1196 C22H20FN2O8+ 3 459.1198 -0.51 + 460.1209 C26H19FNO6+ 1 460.1191 3.96 + 502.1624 C24H25FN3O8+ 3 502.162 0.66 + 503.1636 C28H24FN2O6+ 1 503.1613 4.63 + 575.2512 C28H36FN4O8+ 1 575.2512 0.1 +PK$NUM_PEAK: 55 +PK$PEAK: m/z int. rel.int. + 100.1117 25367.3 49 + 148.0555 19341.2 37 + 150.035 18081.9 35 + 183.0605 86846 169 + 183.0609 29892.9 58 + 185.0637 61275.8 119 + 186.071 64989.8 126 + 186.0717 42416.8 82 + 189.0457 28626.4 55 + 189.0462 74909.3 146 + 189.0471 4029.4 7 + 190.0652 15199.3 29 + 198.0716 25925.5 50 + 200.0873 38156 74 + 209.0633 75024.8 146 + 210.0712 111290.8 217 + 212.0736 19571 38 + 214.066 84594.4 165 + 214.0663 39785.4 77 + 224.0737 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MSBNK-UoB-XB000112 +RECORD_TITLE: sunitinib_BTP_M7; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.20 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Tentative identification, substance class known (Level 3) +COMMENT: INTERNAL_ID 22061 +CH$NAME: sunitinib_BTP_M7 +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C28H35FN4O9 +CH$EXACT_MASS: 590.2388 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.108 min +MS$FOCUSED_ION: BASE_PEAK 591.246 +MS$FOCUSED_ION: PRECURSOR_M/Z 591.2461 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0005-0191110000-1bed850fb52700b81639 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0604 C2H7N2+ 1 59.0604 -0.07 + 60.0557 CH6N3+ 1 60.0556 0.64 + 100.1119 CH13FN4+ 2 100.1119 0.23 + 171.0607 C12H8F+ 2 171.0605 1.36 + 178.0651 C13H8N+ 2 178.0651 0.04 + 184.0545 H12N2O9+ 1 184.0537 4.17 + 184.0555 C12H7FN+ 2 184.0557 -1 + 184.056 C12H7FN+ 2 184.0557 1.49 + 195.0909 C13H11N2+ 2 195.0917 -4.21 + 195.0919 C13H11N2+ 2 195.0917 1.15 + 198.0715 C13H9FN+ 2 198.0714 0.74 + 201.0582 C12H8FNO+ 3 201.0584 -1.1 + 202.0653 C12H9FNO+ 3 202.0663 -4.98 + 202.066 C12H9FNO+ 3 202.0663 -1.13 + 202.0667 C12H9FNO+ 2 202.0663 2.19 + 205.0407 C10H6FN2O2+ 3 205.0408 -0.63 + 205.0409 C10H6FN2O2+ 2 205.0408 0.75 + 208.0552 C14H7FN+ 1 208.0557 -2.65 + 208.0556 C14H7FN+ 2 208.0557 -0.7 + 208.0564 C14H7FN+ 2 208.0557 3.55 + 216.0807 C16H10N+ 2 216.0808 -0.14 + 216.0818 C13H11FNO+ 3 216.0819 -0.77 + 216.0824 C4H14N3O7+ 2 216.0826 -1.08 + 223.0858 C8H14FNO5+ 2 223.0851 3.33 + 225.0818 C14H10FN2+ 1 225.0823 -1.99 + 226.0663 C14H9FNO+ 2 226.0663 0.12 + 230.0613 C4H12N3O8+ 2 230.0619 -2.47 + 230.0624 C4H12N3O8+ 3 230.0619 2.1 + 243.0927 C14H12FN2O+ 3 243.0928 -0.53 + 243.0931 C14H12FN2O+ 2 243.0928 1.04 + 244.0754 C12H9FN4O+ 3 244.0755 -0.17 + 253.0768 C15H10FN2O+ 3 253.0772 -1.37 + 253.0777 C6H13N4O7+ 2 253.0779 -0.61 + 254.0607 C15H9FNO2+ 4 254.0612 -1.79 + 254.0613 C15H9FNO2+ 2 254.0612 0.64 + 255.0588 C7H13NO9+ 2 255.0585 1.13 + 256.0633 C17H8N2O+ 2 256.0631 0.9 + 256.0642 C14H9FN2O2+ 3 256.0643 -0.04 + 271.0867 C18H11N2O+ 2 271.0866 0.51 + 271.0873 C15H12FN2O2+ 3 271.0877 -1.57 + 298.0976 C21H14O2+ 3 298.0988 -4.22 + 298.0986 C21H14O2+ 4 298.0988 -0.64 + 298.1002 C21H14O2+ 3 298.0988 4.48 + 299.0825 C16H12FN2O3+ 3 299.0826 -0.39 + 300.0858 C14H12N4O4+ 4 300.0853 1.65 + 342.1246 C18H17FN3O3+ 4 342.1248 -0.59 + 343.1278 C12H22FNO9+ 3 343.1273 1.31 + 343.1285 C18H19N2O5+ 3 343.1288 -1.13 + 415.2137 C24H30FNO4+ 5 415.2153 -3.9 + 415.2165 C24H30FNO4+ 2 415.2153 2.9 + 416.218 C22H30N3O5+ 4 416.218 -0.05 + 475.1149 C22H20FN2O9+ 3 475.1147 0.36 + 476.1157 C26H19FNO7+ 1 476.114 3.65 + 518.1573 C24H25FN3O9+ 3 518.1569 0.66 + 519.1581 C28H24FN2O7+ 1 519.1562 3.59 + 519.162 C27H25N3O8+ 1 519.1636 -3.1 + 591.246 C28H36FN4O9+ 1 591.2461 -0.06 +PK$NUM_PEAK: 57 +PK$PEAK: m/z int. rel.int. + 59.0604 7156 10 + 60.0557 8333.8 12 + 100.1119 18510.9 28 + 171.0607 22905.7 34 + 178.0651 20292 30 + 184.0545 112644.8 171 + 184.0555 48546.5 73 + 184.056 22710.2 34 + 195.0909 59175.2 89 + 195.0919 33101.4 50 + 198.0715 50185.9 76 + 201.0582 32335.2 49 + 202.0653 38984.7 59 + 202.066 40033.9 60 + 202.0667 30353.9 46 + 205.0407 44361.7 67 + 205.0409 58980.1 89 + 208.0552 59700.7 90 + 208.0556 50954.9 77 + 208.0564 13659.5 20 + 216.0807 8830.1 13 + 216.0818 43020.5 65 + 216.0824 33860.4 51 + 223.0858 25354.5 38 + 225.0818 23387.8 35 + 226.0663 59579.9 90 + 230.0613 36256.1 55 + 230.0624 66832.2 101 + 243.0927 33263.1 50 + 243.0931 28725.3 43 + 244.0754 23562.6 35 + 253.0768 41332 62 + 253.0777 16406.3 24 + 254.0607 109664.9 166 + 254.0613 18659.4 28 + 255.0588 33169.8 50 + 256.0633 25965.7 39 + 256.0642 52639.9 79 + 271.0867 12577.3 19 + 271.0873 58897 89 + 298.0976 26765.4 40 + 298.0986 39931.7 60 + 298.1002 35460.5 53 + 299.0825 657989.6 999 + 300.0858 113045.2 171 + 342.1246 162358 246 + 343.1278 57673.3 87 + 343.1285 17065.5 25 + 415.2137 49898.6 75 + 415.2165 12250.4 18 + 416.218 27277.9 41 + 475.1149 187291.1 284 + 476.1157 10092.7 15 + 518.1573 82103.9 124 + 519.1581 12793.6 19 + 519.162 42942 65 + 591.246 174749.1 265 +// diff --git a/UoB/MSBNK-UoB-XB000002.txt b/UoB/MSBNK-UoB-XB000200.txt similarity index 98% rename from UoB/MSBNK-UoB-XB000002.txt rename to UoB/MSBNK-UoB-XB000200.txt index 1f0875c9c27..332ef60b5f9 100644 --- a/UoB/MSBNK-UoB-XB000002.txt +++ b/UoB/MSBNK-UoB-XB000200.txt @@ -1,9 +1,9 @@ -ACCESSION: MSBNK-UoB-XB000002 +ACCESSION: MSBNK-UoB-XB000200 RECORD_TITLE: KU60648; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ DATE: 2022.11.08 AUTHORS: Tara J. Bowen, University of Birmingham, UK LICENSE: CC BY -PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) COMMENT: CONFIDENCE Reference standard COMMENT: INTERNAL_ID 1298 CH$NAME: KU60648 diff --git a/UoB/MSBNK-UoB-XB000201.txt b/UoB/MSBNK-UoB-XB000201.txt new file mode 100644 index 00000000000..46b2bd6ddff --- /dev/null +++ b/UoB/MSBNK-UoB-XB000201.txt @@ -0,0 +1,145 @@ +ACCESSION: MSBNK-UoB-XB000201 +RECORD_TITLE: KU60648_BTP_M2; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.21 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b) +COMMENT: INTERNAL_ID 22365 +CH$NAME: KU60648_BTP_M2 +CH$NAME: 8-(1-Amino-dibenzothiophen-4-yl)-2-morpholin-4-yl-chromen-4-one +CH$NAME: 8-(1-aminodibenzothiophen-4-yl)-2-morpholin-4-ylchromen-4-one +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C25H20N2O3S +CH$EXACT_MASS: 428.1195 +CH$SMILES: O=C1C=C(N2CCOCC2)OC3=C1C=CC=C3C4=C(SC5=CC=CC=C56)C6=C(N[H])C=C4 +CH$IUPAC: InChI=1S/C25H20N2O3S/c26-19-9-8-16(25-23(19)18-4-1-2-7-21(18)31-25)15-5-3-6-17-20(28)14-22(30-24(15)17)27-10-12-29-13-11-27/h1-9,14H,10-13,26H2 +CH$LINK: PUBCHEM CID:25172268 +CH$LINK: INCHIKEY GPSOIIUVPZLZJB-UHFFFAOYSA-N +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.010 min +MS$FOCUSED_ION: BASE_PEAK 429.1267 +MS$FOCUSED_ION: PRECURSOR_M/Z 429.1267 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00b9-0090300000-a215daf64dd4a9326cc0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.68 + 67.0542 C5H7+ 1 67.0542 0.25 + 68.0131 C3H2NO+ 1 68.0131 -0.46 + 79.0541 C6H7+ 1 79.0542 -1.68 + 91.0541 C7H7+ 1 91.0542 -0.96 + 94.0287 C5H4NO+ 1 94.0287 -0.3 + 95.0491 C6H7O+ 1 95.0491 -0.66 + 112.0757 C6H10NO+ 1 112.0757 -0.29 + 119.0856 C9H11+ 1 119.0855 0.31 + 121.0648 C8H9O+ 1 121.0648 0.28 + 137.0961 C9H13O+ 2 137.0961 -0.22 + 164.0831 C10H12O2+ 1 164.0832 -0.41 + 165.091 C10H13O2+ 1 165.091 0.11 + 199.045 C12H9NS+ 1 199.045 -0.04 + 202.078 C16H10+ 2 202.0777 1.29 + 216.0812 C10H16O3S+ 2 216.0815 -1.32 + 217.0879 C16H11N+ 1 217.0886 -3.44 + 217.0885 C16H11N+ 2 217.0886 -0.39 + 221.0413 C15H9S+ 1 221.0419 -2.97 + 228.0799 C17H10N+ 1 228.0808 -4.03 + 234.0497 C16H10S+ 1 234.0498 -0.1 + 234.0503 C16H10S+ 1 234.0498 2.09 + 235.0568 C16H11S+ 1 235.0576 -3.57 + 240.0801 C18H10N+ 1 240.0808 -2.63 + 245.0411 C17H9S+ 1 245.0419 -3.31 + 245.0418 C17H9S+ 1 245.0419 -0.57 + 246.0373 C16H8NS+ 1 246.0372 0.61 + 246.0384 C16H8NS+ 1 246.0372 4.83 + 258.0501 C18H10S+ 1 258.0498 1.13 + 259.0444 C17H9NS+ 1 259.045 -2.58 + 260.0519 C17H10NS+ 1 260.0528 -3.52 + 260.0525 C17H10NS+ 1 260.0528 -1.52 + 261.0576 C20H7N+ 2 261.0573 1.28 + 261.058 C14H13O3S+ 2 261.058 -0.09 + 262.0682 C17H12NS+ 1 262.0685 -1.3 + 263.0713 C17H11O3+ 1 263.0703 3.9 + 270.0361 C18H8NS+ 1 270.0372 -4.04 + 270.0378 C18H8NS+ 1 270.0372 2.18 + 271.0408 C21H5N+ 1 271.0417 -3.13 + 271.0423 C21H5N+ 2 271.0417 2.5 + 272.0523 C18H10NS+ 1 272.0528 -2.1 + 273.0599 C18H11NS+ 1 273.0607 -2.93 + 273.0603 C18H11NS+ 1 273.0607 -1.36 + 274.0648 C15H14O3S+ 2 274.0658 -3.89 + 274.0658 C15H14O3S+ 2 274.0658 0.06 + 274.0666 C15H14O3S+ 1 274.0658 3.01 + 275.075 C18H13NS+ 2 275.0763 -4.81 + 289.0544 C18H11NOS+ 1 289.0556 -4.02 + 289.0556 C18H11NOS+ 1 289.0556 0.1 + 290.0635 C18H12NOS+ 1 290.0634 0.4 + 318.0574 C19H12NO2S+ 1 318.0583 -3.02 + 429.1266 C25H21N2O3S+ 1 429.1267 -0.36 +PK$NUM_PEAK: 52 +PK$PEAK: m/z int. rel.int. + 57.0699 60834.3 6 + 67.0542 92160.9 10 + 68.0131 518067.6 58 + 79.0541 70213.3 7 + 91.0541 137338.7 15 + 94.0287 112906.7 12 + 95.0491 64930.6 7 + 112.0757 247812.1 28 + 119.0856 64126.6 7 + 121.0648 130460.6 14 + 137.0961 115356.9 13 + 164.0831 87304.6 9 + 165.091 335341.2 38 + 199.045 110658.6 12 + 202.078 253594.7 28 + 216.0812 96378 10 + 217.0879 109417.8 12 + 217.0885 677443.4 77 + 221.0413 101679.5 11 + 228.0799 125691.9 14 + 234.0497 790537.3 89 + 234.0503 372662 42 + 235.0568 198313.5 22 + 240.0801 78098 8 + 245.0411 348720.9 39 + 245.0418 906530.9 103 + 246.0373 260294 29 + 246.0384 484014.5 55 + 258.0501 218341.6 24 + 259.0444 103278.2 11 + 260.0519 208006 23 + 260.0525 2018515 229 + 261.0576 445348.7 50 + 261.058 680850.1 77 + 262.0682 2198266 250 + 263.0713 567466.1 64 + 270.0361 80480.5 9 + 270.0378 306554.6 34 + 271.0408 104056.6 11 + 271.0423 581608.2 66 + 272.0523 1132378.6 128 + 273.0599 2058156.8 234 + 273.0603 1174049 133 + 274.0648 517433.5 58 + 274.0658 238055.2 27 + 274.0666 1450909.6 165 + 275.075 85591.6 9 + 289.0544 553336.5 62 + 289.0556 249647.5 28 + 290.0635 440630.5 50 + 318.0574 126726.1 14 + 429.1266 8776464 999 +// diff --git a/UoB/MSBNK-UoB-XB000202.txt b/UoB/MSBNK-UoB-XB000202.txt new file mode 100644 index 00000000000..43b9066d896 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000202.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-UoB-XB000202 +RECORD_TITLE: KU60648_BTP_M5; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.21 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Tentative identification, substance class known (Level 3) +COMMENT: INTERNAL_ID 24501 +CH$NAME: KU60648_BTP_M5 +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C27H22N2O5S +CH$EXACT_MASS: 486.1249 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.012 min +MS$FOCUSED_ION: BASE_PEAK 487.1321 +MS$FOCUSED_ION: PRECURSOR_M/Z 487.1322 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-0090800000-4e1dd35b7d00e204be6a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 112.0757 C6H10NO+ 1 112.0757 -0.29 + 245.0414 C17H9S+ 1 245.0419 -2.31 + 245.0418 C17H9S+ 1 245.0419 -0.48 + 260.0522 C17H10NS+ 1 260.0528 -2.4 + 260.0532 C17H10NS+ 1 260.0528 1.18 + 262.068 C17H12NS+ 1 262.0685 -1.99 + 262.0687 C17H12NS+ 1 262.0685 0.68 + 272.0507 C15H12O3S+ 2 272.0502 2.03 + 272.0525 C18H10NS+ 1 272.0528 -1.31 + 273.0594 C18H11NS+ 1 273.0607 -4.71 + 273.0604 C18H11NS+ 1 273.0607 -1.08 + 274.0668 C15H14O3S+ 1 274.0658 3.68 + 274.068 C18H12NS+ 1 274.0685 -1.64 + 274.0691 C18H12NS+ 1 274.0685 2.14 + 290.0629 C18H12NOS+ 1 290.0634 -1.81 + 318.0568 C16H14O5S+ 2 318.0556 3.48 + 371.0856 C22H15N2O2S+ 1 371.0849 2.07 + 429.1263 C25H21N2O3S+ 1 429.1267 -1.08 + 429.1275 C25H21N2O3S+ 1 429.1267 1.77 + 441.1257 C26H21N2O3S+ 1 441.1267 -2.31 + 441.128 C26H21N2O3S+ 1 441.1267 2.84 + 487.1326 C27H23N2O5S+ 1 487.1322 0.68 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 112.0757 4878 76 + 245.0414 5500.6 85 + 245.0418 4575.9 71 + 260.0522 10498.4 164 + 260.0532 11143 174 + 262.068 5642.3 88 + 262.0687 5178 80 + 272.0507 7710.9 120 + 272.0525 6386.7 99 + 273.0594 9014 140 + 273.0604 8132.9 127 + 274.0668 5334.2 83 + 274.068 4643.5 72 + 274.0691 6168.9 96 + 290.0629 4869.7 76 + 318.0568 4724.2 73 + 371.0856 4802.6 75 + 429.1263 8191.1 127 + 429.1275 7301.7 114 + 441.1257 5280.7 82 + 441.128 4439.4 69 + 487.1326 63941.9 999 +// diff --git a/UoB/MSBNK-UoB-XB000203.txt b/UoB/MSBNK-UoB-XB000203.txt new file mode 100644 index 00000000000..1b95e7ac9f4 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000203.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UoB-XB000203 +RECORD_TITLE: KU60648_BTP_M11; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.21 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b) +COMMENT: INTERNAL_ID 26277 +CH$NAME: KU60648_BTP_M11 +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C20H33N3O13 +CH$EXACT_MASS: 523.2013 +CH$SMILES: CCN1CCN(C2OC(C(NCC(OC3OC(C(O)=O)C(O)C(O)C3O)=O)=O)C(O)C(O)C2O)CC1 +CH$IUPAC: InChI=1S/C20H33N3O13/c1-2-22-3-5-23(6-4-22)18-13(29)9(25)11(27)15(35-18)17(31)21-7-8(24)34-20-14(30)10(26)12(28)16(36-20)19(32)33/h9-16,18,20,25-30H,2-7H2,1H3,(H,21,31)(H,32,33) +CH$LINK: INCHIKEY YCJXTVMUKTWLCR-UHFFFAOYSA-N +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.122 min +MS$FOCUSED_ION: BASE_PEAK 524.2085 +MS$FOCUSED_ION: PRECURSOR_M/Z 524.2086 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00e9-9303000000-1cb8d13dc37b1b5aff5f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.89 + 70.0651 C4H8N+ 1 70.0651 -0.16 + 84.0808 C5H10N+ 1 84.0808 -0.21 + 98.0837 C5H10N2+ 1 98.0838 -1.12 + 127.123 C7H15N2+ 1 127.123 0.07 + 370.1577 C13H26N2O10+ 1 370.1582 -1.4 + 371.159 C20H23N2O5+ 2 371.1601 -3.08 + 371.1611 C20H23N2O5+ 1 371.1601 2.51 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 56.0494 4509.4 102 + 70.0651 42949.3 972 + 84.0808 44100.9 999 + 98.0837 8005.4 181 + 127.123 42325.7 958 + 370.1577 28710.2 650 + 371.159 6601.4 149 + 371.1611 7049.7 159 +// diff --git a/UoB/MSBNK-UoB-XB000204.txt b/UoB/MSBNK-UoB-XB000204.txt new file mode 100644 index 00000000000..d25fef2f360 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000204.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UoB-XB000204 +RECORD_TITLE: KU60648_BTP_M22; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.21 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Tentative identification, substance class known (Level 3) +COMMENT: INTERNAL_ID 26500 +CH$NAME: KU60648_BTP_M22 +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C31H28N4O4S +CH$EXACT_MASS: 552.1831 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.075 min +MS$FOCUSED_ION: BASE_PEAK 553.1903 +MS$FOCUSED_ION: PRECURSOR_M/Z 553.1904 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0zfr-8000690000-b9f1358112ad143e34e9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -0.73 + 70.0652 C4H8N+ 1 70.0651 0.38 + 99.0916 C5H11N2+ 1 99.0917 -0.29 + 427.1104 C31H13N3+ 2 427.1104 0.06 + 455.1028 C29H15N2O4+ 1 455.1026 0.38 + 455.1046 C29H15N2O4+ 2 455.1026 4.33 + 553.1908 C31H29N4O4S+ 1 553.1904 0.69 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 56.0494 11424.2 266 + 70.0652 12370.7 288 + 99.0916 16871.2 393 + 427.1104 8950.1 208 + 455.1028 10586.4 247 + 455.1046 11047.7 257 + 553.1908 42796.3 999 +// diff --git a/UoB/MSBNK-UoB-XB000205.txt b/UoB/MSBNK-UoB-XB000205.txt new file mode 100644 index 00000000000..2ffe2d19683 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000205.txt @@ -0,0 +1,139 @@ +ACCESSION: MSBNK-UoB-XB000205 +RECORD_TITLE: KU60648_BTP_M14; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.21 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b) +COMMENT: INTERNAL_ID 26570 +CH$NAME: KU60648_BTP_M14 +CH$NAME: N-[4-(2-morpholin-4-yl-4-oxochromen-8-yl)dibenzothiophen-1-yl]-2-piperazin-1-ylacetamide +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C31H30N4O4S +CH$EXACT_MASS: 554.1988 +CH$SMILES: O=C1C=C(OC2=C1C=CC=C2C3=C4SC5=CC=CC=C5C4=C(C=C3)N([H])C(CN6CCNCC6)=O)N7CCOCC7 +CH$IUPAC: InChI=1S/C31H30N4O4S/c36-25-18-28(35-14-16-38-17-15-35)39-30-20(5-3-6-22(25)30)21-8-9-24(33-27(37)19-34-12-10-32-11-13-34)29-23-4-1-2-7-26(23)40-31(21)29/h1-9,18,32H,10-17,19H2,(H,33,37) +CH$LINK: PUBCHEM CID:71817378 +CH$LINK: INCHIKEY BTMHRDSTPWZKMJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 30818636 +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.082 min +MS$FOCUSED_ION: BASE_PEAK 555.206 +MS$FOCUSED_ION: PRECURSOR_M/Z 555.2061 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a4i-4090860000-8e74e7d154137de9d5da +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.53 + 70.0651 C4H8N+ 1 70.0651 0.28 + 84.0682 C4H8N2+ 1 84.0682 0 + 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/dev/null +++ b/UoB/MSBNK-UoB-XB000206.txt @@ -0,0 +1,99 @@ +ACCESSION: MSBNK-UoB-XB000206 +RECORD_TITLE: KU60648_BTP_M8; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.21 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Tentative identification, substance class known (Level 3) +COMMENT: INTERNAL_ID 26986 +CH$NAME: KU60648_BTP_M8 +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C31H30N4O5S +CH$EXACT_MASS: 570.1937 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.017 min +MS$FOCUSED_ION: BASE_PEAK 571.2009 +MS$FOCUSED_ION: PRECURSOR_M/Z 571.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-05fr-0030930000-e84718abea236f79ba5a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0597 C4H9O2+ 1 89.0597 0.23 + 115.0866 C5H11N2O+ 1 115.0866 0.07 + 133.0859 C6H13O3+ 1 133.0859 0.05 + 260.051 C14H12O3S+ 1 260.0502 3.03 + 260.0521 C17H10NS+ 1 260.0528 -3.05 + 272.0516 C18H10NS+ 1 272.0528 -4.45 + 272.0531 C18H10NS+ 2 272.0528 0.93 + 273.0595 C18H11NS+ 1 273.0607 -4.38 + 273.0606 C18H11NS+ 2 273.0607 -0.35 + 288.0464 C18H10NOS+ 3 288.0478 -4.65 + 288.0476 C18H10NOS+ 3 288.0478 -0.41 + 288.0483 C18H10NOS+ 2 288.0478 1.82 + 371.2266 C21H31N4S+ 1 371.2264 0.64 + 427.123 C26H21NO3S+ 2 427.1237 -1.49 + 428.1183 C31H14N3+ 2 428.1182 0.26 + 428.1204 C25H20N2O3S+ 3 428.1189 3.36 + 429.1242 C31H15N3+ 3 429.126 -4.23 + 429.1256 C31H15N3+ 2 429.126 -1.07 + 429.1275 C31H15N3+ 3 429.126 3.31 + 441.1257 C26H21N2O3S+ 1 441.1267 -2.38 + 441.1269 C26H21N2O3S+ 1 441.1267 0.32 + 441.1291 C29H19N3S+ 2 441.1294 -0.67 + 455.1058 C26H19N2O4S+ 1 455.106 -0.42 + 456.1072 C30H18NO2S+ 1 456.1053 4.15 + 456.1089 C29H16N2O4+ 1 456.1105 -3.37 + 456.1101 C29H16N2O4+ 1 456.1105 -0.69 + 469.1208 C27H21N2O4S+ 1 469.1217 -1.77 + 469.1219 C27H21N2O4S+ 1 469.1217 0.54 + 470.1238 C30H18N2O4+ 1 470.1261 -4.88 + 470.1255 C30H18N2O4+ 1 470.1261 -1.31 + 571.201 C31H31N4O5S+ 1 571.201 0.13 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 89.0597 9139 99 + 115.0866 7137.9 77 + 133.0859 6513.7 70 + 260.051 10834.5 117 + 260.0521 11598.1 126 + 272.0516 6829.1 74 + 272.0531 6043.8 65 + 273.0595 8524.9 92 + 273.0606 7805.6 84 + 288.0464 9601.7 104 + 288.0476 8752.4 95 + 288.0483 6342.5 69 + 371.2266 5905.2 64 + 427.123 7777.3 84 + 428.1183 11810.1 128 + 428.1204 9981.9 108 + 429.1242 10370.4 112 + 429.1256 8361.5 91 + 429.1275 8130.8 88 + 441.1257 10278.8 111 + 441.1269 9693.7 105 + 441.1291 9981 108 + 455.1058 35152.4 382 + 456.1072 11912.4 129 + 456.1089 11779.4 128 + 456.1101 10416 113 + 469.1208 23936 260 + 469.1219 19613 213 + 470.1238 10522.1 114 + 470.1255 8456.3 92 + 571.201 91754.2 999 +// diff --git a/UoB/MSBNK-UoB-XB000207.txt b/UoB/MSBNK-UoB-XB000207.txt new file mode 100644 index 00000000000..4b0b877fda4 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000207.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-UoB-XB000207 +RECORD_TITLE: KU60648_BTP_M15; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.21 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b) +COMMENT: INTERNAL_ID 27036 +CH$NAME: KU60648_BTP_M15 +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C31H32N4O5S +CH$EXACT_MASS: 572.2093 +CH$SMILES: OCCN(C1=CC(C2=C(C(C3=C4SC5=CC=CC=C5C4=C(C=C3)N([H])C(CN6CCNCC6)=O)=CC=C2)O1)=O)CCO +CH$IUPAC: InChI=1S/C31H32N4O5S/c36-16-14-35(15-17-37)28-18-25(38)22-6-3-5-20(30(22)40-28)21-8-9-24(33-27(39)19-34-12-10-32-11-13-34)29-23-4-1-2-7-26(23)41-31(21)29/h1-9,18,32,36-37H,10-17,19H2,(H,33,39) +CH$LINK: INCHIKEY QJYRVNWHFQHZKI-UHFFFAOYSA-N +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.090 min +MS$FOCUSED_ION: BASE_PEAK 573.2166 +MS$FOCUSED_ION: PRECURSOR_M/Z 573.2166 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00di-9021060000-893851b2bf5c1cd8db79 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.32 + 70.0651 C4H8N+ 1 70.0651 -0.05 + 71.0729 C4H9N+ 1 71.073 -0.58 + 84.0682 C4H8N2+ 1 84.0682 0.59 + 86.0964 C5H12N+ 1 86.0964 0.26 + 97.0761 C5H9N2+ 1 97.076 1.1 + 99.0917 C5H11N2+ 1 99.0917 0.24 + 100.0951 H12N4O2+ 1 100.0955 -4.24 + 104.1069 C5H14NO+ 1 104.107 -1.26 + 112.0995 C6H12N2+ 1 112.0995 -0.38 + 260.051 C14H12O3S+ 1 260.0502 3.03 + 260.0528 C17H10NS+ 2 260.0528 -0.11 + 262.0683 C17H12NS+ 1 262.0685 -0.83 + 262.0699 C13H12NO5+ 2 262.071 -4.21 + 262.0711 C13H12NO5+ 1 262.071 0.39 + 262.0728 C8H14N4O4S+ 2 262.073 -0.77 + 272.0516 C18H10NS+ 1 272.0528 -4.45 + 273.0596 C18H11NS+ 1 273.0607 -3.93 + 273.0606 C18H11NS+ 2 273.0607 -0.35 + 274.0675 C18H12NS+ 1 274.0685 -3.54 + 318.0576 C17H10N4OS+ 2 318.057 1.97 + 371.0842 C30H11+ 2 371.0855 -3.47 + 371.087 C30H11+ 1 371.0855 4.01 + 385.1008 C23H17N2O2S+ 2 385.1005 0.66 + 397.1005 C24H17N2O2S+ 1 397.1005 0.05 + 447.1335 C28H19N2O4+ 1 447.1339 -1.07 + 447.1366 C31H17N3O+ 2 447.1366 -0.03 + 447.1387 C25H23N2O4S+ 3 447.1373 3.06 + 573.2167 C31H33N4O5S+ 1 573.2166 0.09 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 56.0495 61683.4 262 + 70.0651 91557.7 389 + 71.0729 5271.6 22 + 84.0682 19778.8 84 + 86.0964 8239.5 35 + 97.0761 11157.7 47 + 99.0917 139972.6 596 + 100.0951 8818.6 37 + 104.1069 7221.3 30 + 112.0995 12634 53 + 260.051 16076.8 68 + 260.0528 7436.3 31 + 262.0683 7180.8 30 + 262.0699 10056.7 42 + 262.0711 14895 63 + 262.0728 8284.1 35 + 272.0516 6977.4 29 + 273.0596 8234 35 + 273.0606 10377.2 44 + 274.0675 8085.6 34 + 318.0576 6884.5 29 + 371.0842 6925.2 29 + 371.087 12164.3 51 + 385.1008 9994.5 42 + 397.1005 14435.4 61 + 447.1335 12527.8 53 + 447.1366 12251.8 52 + 447.1387 7996.7 34 + 573.2167 234542.3 999 +// diff --git a/UoB/MSBNK-UoB-XB000208.txt b/UoB/MSBNK-UoB-XB000208.txt new file mode 100644 index 00000000000..5127ed29b45 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000208.txt @@ -0,0 +1,181 @@ +ACCESSION: MSBNK-UoB-XB000208 +RECORD_TITLE: KU60648_BTP_M18; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.21 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Tentative identification, substance class known (Level 3) +COMMENT: INTERNAL_ID 27236 +CH$NAME: KU60648_BTP_M18 +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C33H32N4O4S +CH$EXACT_MASS: 580.2144 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: 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LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.21 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Tentative identification, substance class known (Level 3) +COMMENT: INTERNAL_ID 27613 +CH$NAME: KU60648_BTP_M19 +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C33H30N4O5S +CH$EXACT_MASS: 594.1937 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.012 min +MS$FOCUSED_ION: BASE_PEAK 595.2009 +MS$FOCUSED_ION: PRECURSOR_M/Z 595.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a4j-0051940000-3a7fff9a0396829b9606 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0131 C3H2NO+ 1 68.0131 -0.01 + 94.0286 C5H4NO+ 1 94.0287 -1.44 + 112.0757 C6H10NO+ 1 112.0757 -0.19 + 113.1072 C6H13N2+ 1 113.1073 -1.24 + 141.1023 C7H13N2O+ 2 141.1022 0.55 + 180.1018 C10H14NO2+ 3 180.1019 -0.64 + 260.0507 C14H12O3S+ 2 260.0502 2.09 + 260.0521 C17H10NS+ 1 260.0528 -2.99 + 260.0524 C17H10NS+ 1 260.0528 -1.58 + 261.0556 C12H11N3O2S+ 2 261.0566 -4.18 + 261.0575 C12H11N3O2S+ 3 261.0566 3.3 + 272.0512 C15H12O3S+ 1 272.0502 3.94 + 272.0522 C18H10NS+ 1 272.0528 -2.43 + 272.0529 C18H10NS+ 2 272.0528 0.15 + 273.0571 C21H7N+ 3 273.0573 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b/UoB/MSBNK-UoB-XB000210.txt new file mode 100644 index 00000000000..e9e02ca502f --- /dev/null +++ b/UoB/MSBNK-UoB-XB000210.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-UoB-XB000210 +RECORD_TITLE: KU60648_BTP_M16; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.21 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Tentative identification, substance class known (Level 3) +COMMENT: INTERNAL_ID 27708 +CH$NAME: KU60648_BTP_M16 +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C33H34N4O5S +CH$EXACT_MASS: 598.2250 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.085 min +MS$FOCUSED_ION: BASE_PEAK 599.2323 +MS$FOCUSED_ION: PRECURSOR_M/Z 599.2323 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00gj-9400250000-5f59aee703bfd601a979 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.42 + 70.0651 C4H8N+ 1 70.0651 -0.05 + 84.0808 C5H10N+ 1 84.0808 0.38 + 85.076 C4H9N2+ 1 85.076 0.22 + 97.0761 C5H9N2+ 1 97.076 0.58 + 98.0839 C5H10N2+ 1 98.0838 0.67 + 112.0996 C6H12N2+ 1 112.0995 0.88 + 125.1072 C7H13N2+ 1 125.1073 -1.2 + 127.123 C7H15N2+ 1 127.123 0.43 + 455.1022 C29H15N2O4+ 1 455.1026 -0.9 + 455.1046 C32H13N3O+ 3 455.1053 -1.66 + 455.1066 C26H19N2O4S+ 3 455.106 1.32 + 571.2013 C31H31N4O5S+ 1 571.201 0.56 + 599.232 C33H35N4O5S+ 1 599.2323 -0.37 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 56.0495 5943.1 140 + 70.0651 36193.9 856 + 84.0808 41906.2 991 + 85.076 7610.7 180 + 97.0761 15257.9 361 + 98.0839 7279 172 + 112.0996 10966.8 259 + 125.1072 5742.5 135 + 127.123 42203 999 + 455.1022 12466.5 295 + 455.1046 8503.4 201 + 455.1066 10235.6 242 + 571.2013 39139.1 926 + 599.232 34693.2 821 +// diff --git a/UoB/MSBNK-UoB-XB000211.txt b/UoB/MSBNK-UoB-XB000211.txt new file mode 100644 index 00000000000..4e62a9b3628 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000211.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-UoB-XB000211 +RECORD_TITLE: KU60648_BTP_M9; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.21 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b) +COMMENT: INTERNAL_ID 27772 +CH$NAME: KU60648_BTP_M9 +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C33H36N4O5S +CH$EXACT_MASS: 600.2406 +CH$SMILES: OCCN(CCO)C1=CC(C2=C(O1)C(C3=C(SC4=CC=CC=C45)C5=C(N(C(CN6CCN(CC)CC6)=O)[H])C=C3)=CC=C2)=O +CH$IUPAC: InChI=1S/C33H36N4O5S/c1-2-35-12-14-36(15-13-35)21-29(41)34-26-11-10-23(33-31(26)25-6-3-4-9-28(25)43-33)22-7-5-8-24-27(40)20-30(42-32(22)24)37(16-18-38)17-19-39/h3-11,20,38-39H,2,12-19,21H2,1H3,(H,34,41) +CH$LINK: INCHIKEY IMMQDEUBEIBIPA-UHFFFAOYSA-N +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.087 min +MS$FOCUSED_ION: BASE_PEAK 601.2479 +MS$FOCUSED_ION: PRECURSOR_M/Z 601.2479 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0fh9-9430003000-16e5d2e2c2fcdd4f310f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.56 + 60.0808 C3H10N+ 1 60.0808 -0.04 + 70.0651 C4H8N+ 1 70.0651 0.11 + 71.0729 C4H9N+ 1 71.073 -0.42 + 84.0808 C5H10N+ 1 84.0808 0.24 + 86.0964 C5H12N+ 1 86.0964 -0.23 + 97.0761 C5H9N2+ 1 97.076 0.78 + 98.0839 C5H10N2+ 1 98.0838 0.82 + 104.1069 C5H14NO+ 1 104.107 -0.83 + 104.1075 C5H14NO+ 1 104.107 4.67 + 112.0996 C6H12N2+ 1 112.0995 0.78 + 127.123 C7H15N2+ 2 127.123 0.55 + 128.1267 C2H16N4O2+ 1 128.1268 -0.64 + 177.0435 C4H9N4O2S+ 1 177.0441 -3.24 + 179.0407 C3H7N4O5+ 2 179.0411 -2.13 + 184.0733 C9H12O4+ 1 184.073 1.46 + 203.9774 C12N2S+ 1 203.9777 -1.32 + 244.0395 C16H6NO2+ 3 244.0393 0.83 + 262.0499 C16H8NO3+ 2 262.0499 0.2 + 263.0519 C17H11OS+ 2 263.0525 -2.15 + 283.0497 C10H11N4O4S+ 3 283.0496 0.51 + 283.0507 C12H13NO5S+ 3 283.0509 -0.79 + 285.0465 C15H11NO3S+ 1 285.0454 3.81 + 285.0475 C18H9N2S+ 1 285.0481 -2.22 + 336.0521 C21H8N2O3+ 2 336.0529 -2.55 + 336.0545 C21H8N2O3+ 2 336.0529 4.71 + 338.0499 C21H10N2OS+ 1 338.0508 -2.89 + 601.248 C33H37N4O5S+ 1 601.2479 0.05 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 56.0495 15674.4 115 + 60.0808 12697.6 93 + 70.0651 111619.3 820 + 71.0729 26303.9 193 + 84.0808 123138.6 904 + 86.0964 33486.8 246 + 97.0761 10437.2 76 + 98.0839 26255.5 192 + 104.1069 7965.1 58 + 104.1075 8059.8 59 + 112.0996 16477.7 121 + 127.123 76625.4 563 + 128.1267 11340.8 83 + 177.0435 30472.7 223 + 179.0407 10730.2 78 + 184.0733 8172.6 60 + 203.9774 9073.6 66 + 244.0395 9758.5 71 + 262.0499 32932.5 241 + 263.0519 24283.9 178 + 283.0497 26319.8 193 + 283.0507 19576.9 143 + 285.0465 18384.9 135 + 285.0475 14075.7 103 + 336.0521 12235.3 89 + 336.0545 12490.1 91 + 338.0499 10960.4 80 + 601.248 135952.2 999 +// diff --git a/UoB/MSBNK-UoB-XB000212.txt b/UoB/MSBNK-UoB-XB000212.txt new file mode 100644 index 00000000000..af1f4714940 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000212.txt @@ -0,0 +1,168 @@ +ACCESSION: MSBNK-UoB-XB000212 +RECORD_TITLE: KU60648_BTP_M10; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.21 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b) +COMMENT: INTERNAL_ID 27954 +CH$NAME: KU60648_BTP_M10 +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C31H28N2O9S +CH$EXACT_MASS: 604.1516 +CH$SMILES: O=C1C=C(N2CCOCC2)OC3=C1C=CC=C3C4=C(SC5=CC=CC=C56)C6=C(N(C7C(O)C(O)C(O)C(C(O)=O)O7)[H])C=C4 +CH$IUPAC: InChI=1S/C31H28N2O9S/c34-20-14-22(33-10-12-40-13-11-33)41-27-15(5-3-6-17(20)27)16-8-9-19(23-18-4-1-2-7-21(18)43-29(16)23)32-30-26(37)24(35)25(36)28(42-30)31(38)39/h1-9,14,24-26,28,30,32,35-37H,10-13H2,(H,38,39) +CH$LINK: INCHIKEY HFYKQUUKTPHBCS-UHFFFAOYSA-N +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.092 min +MS$FOCUSED_ION: BASE_PEAK 605.1588 +MS$FOCUSED_ION: PRECURSOR_M/Z 605.1588 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0adi-0093602000-9ddc4a93793b2b156bc9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 112.0757 C6H10NO+ 1 112.0757 0.49 + 234.0494 C16H10S+ 2 234.0498 -1.69 + 245.0411 C17H9S+ 2 245.0419 -3.44 + 245.0419 C17H9S+ 1 245.0419 -0.17 + 247.0573 C17H11S+ 1 247.0576 -1.14 + 247.0578 C17H11S+ 1 247.0576 0.69 + 258.048 C9H10N2O7+ 1 258.0483 -0.96 + 258.0493 C18H10S+ 2 258.0498 -1.71 + 258.05 C18H10S+ 1 258.0498 1.07 + 259.0557 C9H11N2O7+ 1 259.0561 -1.49 + 259.0571 C9H11N2O7+ 2 259.0561 4.04 + 260.0518 C10H12O8+ 2 260.0527 -3.19 + 260.053 C17H10NS+ 2 260.0528 0.65 + 261.0564 C20H7N+ 1 261.0573 -3.63 + 261.0573 C20H7N+ 2 261.0573 0.11 + 262.068 C10H14O8+ 2 262.0683 -1.37 + 262.0685 C17H12NS+ 2 262.0685 -0.01 + 272.0508 C15H12O3S+ 2 272.0502 2.26 + 272.0518 C11H12O8+ 2 272.0527 -3.07 + 272.0528 C18H10NS+ 2 272.0528 -0.08 + 272.0539 C18H10NS+ 2 272.0528 3.96 + 273.0599 C11H13O8+ 2 273.0605 -1.99 + 273.0605 C11H13O8+ 2 273.0605 0.02 + 274.0403 C13H10N2O3S+ 2 274.0407 -1.2 + 274.0411 C21H6O+ 2 274.0413 -0.9 + 274.0433 C9H10N2O8+ 1 274.0432 0.48 + 274.0676 C18H12NS+ 2 274.0685 -3.2 + 274.0698 C14H12NO5+ 2 274.071 -4.54 + 274.0704 C14H12NO5+ 2 274.071 -2.36 + 286.0682 C12H14O8+ 2 286.0683 -0.42 + 286.0687 C19H12NS+ 2 286.0685 0.88 + 289.0549 C11H13O9+ 2 289.0554 -1.71 + 289.0556 C18H11NOS+ 2 289.0556 0 + 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45695.5 116 + 289.0556 21018.4 53 + 290.0616 49817.9 126 + 290.0634 43374.8 110 + 303.0455 30311.8 77 + 303.0465 46270.7 117 + 303.0488 7304.3 18 + 317.0499 35813.7 91 + 317.0508 47665.6 121 + 318.0564 19353.2 49 + 318.0574 49450.4 125 + 356.0734 32292.6 82 + 371.0837 27081.7 68 + 371.0847 60354.3 153 + 372.0863 37150.1 94 + 372.0883 36372.8 92 + 372.0903 62592.7 159 + 428.1165 10955.2 27 + 428.1187 116653.8 297 + 428.1206 10288.8 26 + 429.1259 110940.1 282 + 430.1276 13689.8 34 + 430.1296 50580.5 128 + 430.1303 58531.1 149 + 441.1263 73758.1 187 + 441.127 43346.6 110 + 442.1265 57118.1 145 + 442.1302 52649.6 134 + 442.1318 27291.7 69 + 471.1374 195716.5 498 + 472.1372 19176.3 48 + 472.1401 53738.3 136 + 472.1407 94612.4 240 + 605.1588 392207.4 999 +// diff --git a/UoB/MSBNK-UoB-XB000213.txt b/UoB/MSBNK-UoB-XB000213.txt new file mode 100644 index 00000000000..36faa9b1b9e --- /dev/null +++ b/UoB/MSBNK-UoB-XB000213.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-UoB-XB000213 +RECORD_TITLE: KU60648_BTP_M20; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.21 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Tentative identification, substance class known (Level 3) +COMMENT: INTERNAL_ID 28185 +CH$NAME: KU60648_BTP_M20 +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C33H30N4O6S +CH$EXACT_MASS: 610.1886 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.012 min +MS$FOCUSED_ION: BASE_PEAK 611.1959 +MS$FOCUSED_ION: PRECURSOR_M/Z 611.1959 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-08fr-3050905000-9900409dcc7c5f563a51 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 -0.16 + 91.0572 C4H11S+ 1 91.0576 -3.96 + 99.0917 C5H11N2+ 1 99.0917 -0.22 + 260.0525 C17H10NS+ 1 260.0528 -1.29 + 260.0535 C17H10NS+ 2 260.0528 2.47 + 272.0526 C18H10NS+ 1 272.0528 -0.86 + 273.0577 C15H13O3S+ 3 273.058 -1.05 + 288.0467 C18H10NOS+ 2 288.0478 -3.85 + 288.0481 C18H10NOS+ 2 288.0478 1.18 + 429.1242 C31H15N3+ 4 429.126 -4.23 + 429.1265 C31H15N3+ 3 429.126 0.96 + 441.1262 C32H15N3+ 3 441.126 0.4 + 455.1062 C26H19N2O4S+ 2 455.106 0.51 + 456.1088 C21H20N4O6S+ 2 456.1098 -2.27 + 485.1131 C30H17N2O5+ 1 485.1132 -0.17 + 485.1166 C27H21N2O5S+ 2 485.1166 0.05 + 512.1257 C33H20O6+ 3 512.1254 0.57 + 611.1953 C33H31N4O6S+ 1 611.1959 -1 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 70.0651 15242.8 209 + 91.0572 4703.7 64 + 99.0917 24599.5 338 + 260.0525 13958 192 + 260.0535 17176.7 236 + 272.0526 10930.4 150 + 273.0577 5886.2 80 + 288.0467 12221.5 168 + 288.0481 18067.4 248 + 429.1242 9313.1 128 + 429.1265 17632.9 242 + 441.1262 16772 230 + 455.1062 53867.6 741 + 456.1088 16518.6 227 + 485.1131 7835.6 107 + 485.1166 8108.6 111 + 512.1257 7014.9 96 + 611.1953 72601.4 999 +// diff --git a/UoB/MSBNK-UoB-XB000214.txt b/UoB/MSBNK-UoB-XB000214.txt new file mode 100644 index 00000000000..7313df8094b --- /dev/null +++ b/UoB/MSBNK-UoB-XB000214.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-UoB-XB000214 +RECORD_TITLE: KU60648_BTP_M1; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.21 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Tentative identification, substance class known (Level 3) +COMMENT: INTERNAL_ID 28386 +CH$NAME: KU60648_BTP_M1 +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C33H36N4O6S +CH$EXACT_MASS: 616.2356 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.058 min +MS$FOCUSED_ION: BASE_PEAK 617.2429 +MS$FOCUSED_ION: PRECURSOR_M/Z 617.2428 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00ai-9300042000-36f03c525e34ef9168bf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.02 + 70.0652 C4H8N+ 1 70.0651 0.38 + 84.0808 C5H10N+ 1 84.0808 0.28 + 85.0842 H11N3O2+ 1 85.0846 -3.92 + 86.0964 C5H12N+ 1 86.0964 -0.01 + 98.0839 C5H10N2+ 1 98.0838 0.67 + 98.084 C5H10N2+ 1 98.0838 1.91 + 112.0995 C6H12N2+ 1 112.0995 0.2 + 127.123 C7H15N2+ 2 127.123 0.52 + 128.126 CH20O6+ 1 128.1254 4.32 + 502.1778 C33H26O5+ 3 502.1775 0.56 + 502.1796 C28H28N3O4S+ 3 502.1795 0.25 + 502.1829 C30H30O5S+ 4 502.1808 4.05 + 503.1834 C31H25N3O4+ 2 503.184 -1.11 + 530.1748 C29H28N3O5S+ 3 530.1744 0.72 + 531.1764 C32H25N3O5+ 1 531.1789 -4.68 + 531.1778 C32H25N3O5+ 1 531.1789 -2.1 + 617.243 C33H37N4O6S+ 1 617.2428 0.3 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 56.0495 7827.8 100 + 70.0652 68060.6 877 + 84.0808 77446.6 999 + 85.0842 5169.7 66 + 86.0964 21916.7 282 + 98.0839 13180.4 170 + 98.084 14272.8 184 + 112.0995 6824.6 88 + 127.123 65863.1 849 + 128.126 5492 70 + 502.1778 14981.2 193 + 502.1796 13452.9 173 + 502.1829 7969.9 102 + 503.1834 6288.8 81 + 530.1748 35331.6 455 + 531.1764 10717.2 138 + 531.1778 13917 179 + 617.243 50670.9 653 +// diff --git a/UoB/MSBNK-UoB-XB000215.txt b/UoB/MSBNK-UoB-XB000215.txt new file mode 100644 index 00000000000..c281dd26784 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000215.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UoB-XB000215 +RECORD_TITLE: KU60648_BTP_M6; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.21 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Tentative identification, substance class known (Level 3) +COMMENT: INTERNAL_ID 8795 +CH$NAME: KU60648_BTP_M6 +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C27H22N2O6S +CH$EXACT_MASS: 502.1199 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.013 min +MS$FOCUSED_ION: BASE_PEAK 503.127 +MS$FOCUSED_ION: PRECURSOR_M/Z 503.1271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0kdi-9030850000-f8fba0628c4e21141f5e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 0.29 + 57.0699 C4H9+ 1 57.0699 -0.42 + 67.0542 C5H7+ 1 67.0542 -0.72 + 79.0542 C6H7+ 1 79.0542 -0.91 + 97.0759 C5H9N2+ 1 97.076 -1.5 + 260.0513 C14H12O3S+ 1 260.0502 4.32 + 260.0527 C17H10NS+ 1 260.0528 -0.7 + 429.1251 C25H21N2O3S+ 2 429.1267 -3.85 + 429.1276 C25H21N2O3S+ 1 429.1267 1.98 + 457.1218 C26H21N2O4S+ 1 457.1217 0.22 + 485.1164 C27H21N2O5S+ 1 485.1166 -0.36 + 503.1274 C27H23N2O6S+ 1 503.1271 0.5 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 55.0542 4248.7 348 + 57.0699 3962.8 324 + 67.0542 4463.2 365 + 79.0542 4283 350 + 97.0759 4312.9 353 + 260.0513 3881.7 318 + 260.0527 4529.4 371 + 429.1251 3991.1 327 + 429.1276 5047.9 413 + 457.1218 4275.2 350 + 485.1164 5783.1 473 + 503.1274 12191.6 999 +// diff --git a/UoB/MSBNK-UoB-XB000003.txt b/UoB/MSBNK-UoB-XB000300.txt similarity index 98% rename from UoB/MSBNK-UoB-XB000003.txt rename to UoB/MSBNK-UoB-XB000300.txt index fb560827515..767ed1584ea 100644 --- a/UoB/MSBNK-UoB-XB000003.txt +++ b/UoB/MSBNK-UoB-XB000300.txt @@ -1,9 +1,9 @@ -ACCESSION: MSBNK-UoB-XB000003 +ACCESSION: MSBNK-UoB-XB000300 RECORD_TITLE: Amitriptyline; LC-ESI-FT; MS2; CE: 20,40,130%; R=30000; [M+H]+ DATE: 2022.11.08 AUTHORS: Tara J. Bowen, University of Birmingham, UK LICENSE: CC BY -PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) COMMENT: CONFIDENCE Reference standard COMMENT: INTERNAL_ID 4237 CH$NAME: Amitriptyline diff --git a/UoB/MSBNK-UoB-XB000301.txt b/UoB/MSBNK-UoB-XB000301.txt new file mode 100644 index 00000000000..405e81b6820 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000301.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UoB-XB000301 +RECORD_TITLE: amitriptyline_BTP_M2; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.25 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Tentative identification, substance class known (Level 3) +COMMENT: INTERNAL_ID 6276 +CH$NAME: amitriptyline_BTP_M2 +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C19H21NO +CH$EXACT_MASS: 279.1623 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.030 min +MS$FOCUSED_ION: BASE_PEAK 280.1694 +MS$FOCUSED_ION: PRECURSOR_M/Z 280.1696 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0jc0-2590000000-0875b144a8c2b2ff1da7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 -0.71 + 95.0855 C7H11+ 1 95.0855 -0.11 + 115.0542 C9H7+ 1 115.0542 -0.49 + 152.062 C12H8+ 1 152.0621 -0.06 + 153.0698 C12H9+ 1 153.0699 -0.45 + 189.0699 C15H9+ 1 189.0699 0.23 + 191.0855 C15H11+ 1 191.0855 -0.2 + 205.1012 C16H13+ 1 205.1012 0.23 + 213.0698 C17H9+ 1 213.0699 -0.14 + 215.0855 C17H11+ 1 215.0855 -0.11 + 216.0933 C17H12+ 1 216.0934 -0.31 + 231.1169 C18H15+ 1 231.1168 0.14 + 262.1591 C19H20N+ 1 262.159 0.19 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 70.0651 25726.4 505 + 95.0855 11964.6 235 + 115.0542 16842.9 331 + 152.062 17433.8 342 + 153.0698 19019.4 373 + 189.0699 17877.7 351 + 191.0855 18845.3 370 + 205.1012 21278.3 418 + 213.0698 16065.9 315 + 215.0855 19033.6 374 + 216.0933 27190.2 534 + 231.1169 25885.5 508 + 262.1591 50814.6 999 +// diff --git a/UoB/MSBNK-UoB-XB000302.txt b/UoB/MSBNK-UoB-XB000302.txt new file mode 100644 index 00000000000..771e1133daa --- /dev/null +++ b/UoB/MSBNK-UoB-XB000302.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-UoB-XB000302 +RECORD_TITLE: amitriptyline_BTP_M3; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.05.03 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure by library spectrum match (Level 2a) +COMMENT: INTERNAL_ID 5671 +CH$NAME: amitriptyline_BTP_M3 +CH$NAME: Nortriptyline +CH$NAME: N-methyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C19H21N +CH$EXACT_MASS: 263.1674 +CH$SMILES: CNCCC=C1C2=CC=CC=C2CCC3=CC=CC=C31 +CH$IUPAC: InChI=1S/C19H21N/c1-20-14-6-11-19-17-9-4-2-7-15(17)12-13-16-8-3-5-10-18(16)19/h2-5,7-11,20H,6,12-14H2,1H3 +CH$LINK: CAS 72-69-5 +CH$LINK: CHEBI 7640 +CH$LINK: KEGG D08288 +CH$LINK: PUBCHEM CID:4543 +CH$LINK: INCHIKEY PHVGLTMQBUFIQQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4384 +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.020 min +MS$FOCUSED_ION: BASE_PEAK 264.1745 +MS$FOCUSED_ION: PRECURSOR_M/Z 264.1747 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00or-2920000000-2ae7042ec8408d42711e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.9 + 65.0386 C5H5+ 1 65.0386 -0.34 + 70.0651 C4H8N+ 1 70.0651 0.12 + 91.0542 C7H7+ 1 91.0542 -0.13 + 105.0699 C8H9+ 1 105.0699 -0.2 + 115.0543 C9H7+ 1 115.0542 0.51 + 117.0699 C9H9+ 1 117.0699 0.02 + 128.0621 C10H8+ 1 128.0621 0.08 + 129.07 C10H9+ 1 129.0699 0.68 + 152.0621 C12H8+ 1 152.0621 0.42 + 155.0856 C12H11+ 1 155.0855 0.43 + 165.0699 C13H9+ 1 165.0699 0.29 + 178.0778 C14H10+ 1 178.0777 0.64 + 179.0855 C14H11+ 1 179.0855 -0.12 + 189.0699 C15H9+ 1 189.0699 -0.1 + 191.0855 C15H11+ 1 191.0855 -0.12 + 205.1011 C16H13+ 1 205.1012 -0.51 + 218.1091 C17H14+ 1 218.109 0.62 + 233.1325 C18H17+ 1 233.1325 0.16 + 264.1746 C19H22N+ 1 264.1747 -0.26 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 51.023 48331.3 466 + 65.0386 36933.5 356 + 70.0651 30506.3 294 + 91.0542 60210.7 581 + 105.0699 44298.7 427 + 115.0543 14499.4 140 + 117.0699 34322.1 331 + 128.0621 59897.8 578 + 129.07 75089.7 725 + 152.0621 73810.3 712 + 155.0856 24966.3 241 + 165.0699 53119.3 512 + 178.0778 84396 815 + 179.0855 59982.3 579 + 189.0699 103443.9 999 + 191.0855 31017.7 299 + 205.1011 87503.4 845 + 218.1091 86743.1 837 + 233.1325 16937.2 163 + 264.1746 22664.2 218 +// diff --git a/UoB/MSBNK-UoB-XB000303.txt b/UoB/MSBNK-UoB-XB000303.txt new file mode 100644 index 00000000000..a4e00848028 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000303.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UoB-XB000303 +RECORD_TITLE: amitriptyline_BTP_M4; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.25 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Tentative identification, substance class known (Level 3) +COMMENT: INTERNAL_ID 6890 +CH$NAME: amitriptyline_BTP_M4 +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C20H23NO +CH$EXACT_MASS: 293.1780 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.020 min +MS$FOCUSED_ION: BASE_PEAK 294.1851 +MS$FOCUSED_ION: PRECURSOR_M/Z 294.1852 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-05nf-6940000000-445abae1f91e22bf63ac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.37 + 65.0386 C5H5+ 1 65.0386 0.06 + 91.0542 C7H7+ 1 91.0542 -0.07 + 105.0699 C8H9+ 1 105.0699 -0.13 + 115.0543 C9H7+ 1 115.0542 0.27 + 117.0699 C9H9+ 1 117.0699 0.34 + 155.0854 C12H11+ 1 155.0855 -1.12 + 189.0698 C15H9+ 1 189.0699 -0.58 + 191.0855 C15H11+ 1 191.0855 -0.24 + 233.1326 C18H17+ 1 233.1325 0.35 + 294.1855 C20H24NO+ 1 294.1852 1.01 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 58.0651 20383.9 296 + 65.0386 15347.9 222 + 91.0542 68779.2 999 + 105.0699 44947.2 652 + 115.0543 14096.6 204 + 117.0699 37429.7 543 + 155.0854 17962.6 260 + 189.0698 19628.7 285 + 191.0855 13814.6 200 + 233.1326 46653.8 677 + 294.1855 20203.3 293 +// diff --git a/UoB/MSBNK-UoB-XB000304.txt b/UoB/MSBNK-UoB-XB000304.txt new file mode 100644 index 00000000000..71894bf72ea --- /dev/null +++ b/UoB/MSBNK-UoB-XB000304.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-UoB-XB000304 +RECORD_TITLE: amitriptyline_BTP_M5; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.25 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Tentative identification, substance class known (Level 3) +COMMENT: INTERNAL_ID 9513 +CH$NAME: amitriptyline_BTP_M5 +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C19H21NO4S +CH$EXACT_MASS: 359.1191 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.020 min +MS$FOCUSED_ION: BASE_PEAK 360.1263 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.1264 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-007k-3090000000-e8e0b445eb5c3da8ad34 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0284 C3H5O2+ 1 73.0284 0.24 + 249.1274 C18H17O+ 1 249.1274 0.04 + 280.1693 C19H22NO+ 1 280.1696 -0.98 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 73.0284 9438.1 597 + 249.1274 15767.9 999 + 280.1693 11966.2 758 +// diff --git a/UoB/MSBNK-UoB-XB000305.txt b/UoB/MSBNK-UoB-XB000305.txt new file mode 100644 index 00000000000..78ef50f454f --- /dev/null +++ b/UoB/MSBNK-UoB-XB000305.txt @@ -0,0 +1,41 @@ +ACCESSION: MSBNK-UoB-XB000305 +RECORD_TITLE: amitriptyline_BTP_M10; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.25 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Tentative identification, substance class known (Level 3) +COMMENT: INTERNAL_ID 12459 +CH$NAME: amitriptyline_BTP_M10 +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C25H29NO7 +CH$EXACT_MASS: 455.1944 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.105 min +MS$FOCUSED_ION: BASE_PEAK 456.2017 +MS$FOCUSED_ION: PRECURSOR_M/Z 456.2017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-03xr-0090000000-7f4eacb34fe9d52f6c51 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 215.0856 C17H11+ 1 215.0855 0.45 + 262.1591 C19H20N+ 1 262.159 0.19 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 215.0856 8999.2 680 + 262.1591 13208.9 999 +// diff --git a/UoB/MSBNK-UoB-XB000306.txt b/UoB/MSBNK-UoB-XB000306.txt new file mode 100644 index 00000000000..051099387c3 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000306.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UoB-XB000306 +RECORD_TITLE: amitriptyline_BTP_M11; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.25 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Tentative identification, substance class known (Level 3) +COMMENT: INTERNAL_ID 12749 +CH$NAME: amitriptyline_BTP_M11 +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C26H31NO7 +CH$EXACT_MASS: 469.2101 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.103 min +MS$FOCUSED_ION: BASE_PEAK 470.2173 +MS$FOCUSED_ION: PRECURSOR_M/Z 470.2173 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-004l-1090000000-d4aa0a532a4fb4463503 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.2 + 215.0856 C17H11+ 1 215.0855 0.24 + 231.1169 C18H15+ 1 231.1168 0.14 + 276.1748 C20H22N+ 1 276.1747 0.6 + 294.1856 C20H24NO+ 1 294.1852 1.16 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 58.0651 21694.8 290 + 215.0856 35832.9 479 + 231.1169 19067.1 255 + 276.1748 74623.6 999 + 294.1856 40515.8 542 +// diff --git a/UoB/MSBNK-UoB-XB000004.txt b/UoB/MSBNK-UoB-XB000400.txt similarity index 99% rename from UoB/MSBNK-UoB-XB000004.txt rename to UoB/MSBNK-UoB-XB000400.txt index 1cce11a9db5..41f22078f18 100644 --- a/UoB/MSBNK-UoB-XB000004.txt +++ b/UoB/MSBNK-UoB-XB000400.txt @@ -1,9 +1,9 @@ -ACCESSION: MSBNK-UoB-XB000004 +ACCESSION: MSBNK-UoB-XB000400 RECORD_TITLE: Lansoprazole; LC-ESI-FT; MS2; CE: 20,40,130%; R=30000; [M+H]+ DATE: 2022.11.08 AUTHORS: Tara J. Bowen, University of Birmingham, UK LICENSE: CC BY -PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) COMMENT: CONFIDENCE Reference standard COMMENT: INTERNAL_ID 6326 CH$NAME: Lansoprazole diff --git a/UoB/MSBNK-UoB-XB000401.txt b/UoB/MSBNK-UoB-XB000401.txt new file mode 100644 index 00000000000..42b0bbb7070 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000401.txt @@ -0,0 +1,44 @@ +ACCESSION: MSBNK-UoB-XB000401 +RECORD_TITLE: lansoprazole_BTP_M2; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.25 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b) +COMMENT: INTERNAL_ID 3628 +CH$NAME: lansoprazole_BTP_M2 +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C8H11NO3S +CH$EXACT_MASS: 201.0460 +CH$SMILES: CC1=C(O)C=CN=C1CS(CO)=O +CH$IUPAC: InChI=1S/C8H11NO3S/c1-6-7(4-13(12)5-10)9-3-2-8(6)11/h2-3,10H,4-5H2,1H3,(H,9,11) +CH$LINK: INCHIKEY WUBKCPXLWABXHI-UHFFFAOYSA-N +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.018 min +MS$FOCUSED_ION: BASE_PEAK 202.0532 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0532 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00dl-3900000000-33784df8744bbfa6361b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 94.065 C6H8N+ 1 94.0651 -1.01 + 102.0464 C8H6+ 1 102.0464 -0.3 + 123.0678 C7H9NO+ 1 123.0679 -0.54 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 94.065 19582.2 513 + 102.0464 12824.9 336 + 123.0678 38067.3 999 +// diff --git a/UoB/MSBNK-UoB-XB000402.txt b/UoB/MSBNK-UoB-XB000402.txt new file mode 100644 index 00000000000..c4f4cbea996 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000402.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UoB-XB000402 +RECORD_TITLE: lansoprazole_BTP_M3; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.25 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b) +COMMENT: INTERNAL_ID 5825 +CH$NAME: lansoprazole_BTP_M3 +CH$NAME: 3-methyl-2-(methylsulfinylmethyl)-4-(2,2,2-trifluoroethoxy)pyridine +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C10H12F3NO2S +CH$EXACT_MASS: 267.0541 +CH$SMILES: CC1=C(OCC(F)(F)F)C=CN=C1CS(C)=O +CH$IUPAC: InChI=1S/C10H12F3NO2S/c1-7-8(5-17(2)15)14-4-3-9(7)16-6-10(11,12)13/h3-4H,5-6H2,1-2H3 +CH$LINK: PUBCHEM CID:162700532 +CH$LINK: INCHIKEY NACYETXENFMBCN-UHFFFAOYSA-N +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.010 min +MS$FOCUSED_ION: BASE_PEAK 268.0612 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.0614 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a4r-4940000000-17ac05edacc90667d955 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0228 C4H3+ 1 51.0229 -1.53 + 65.0385 C5H5+ 1 65.0386 -0.88 + 66.0463 C5H6+ 1 66.0464 -1.09 + 77.0385 C6H5+ 1 77.0386 -1 + 79.0542 C6H7+ 1 79.0542 -0.97 + 80.0494 C5H6N+ 1 80.0495 -1.24 + 92.0494 C6H6N+ 1 92.0495 -0.58 + 93.0572 C6H7N+ 1 93.0573 -0.55 + 95.0491 C6H7O+ 1 95.0491 -0.42 + 96.0443 C5H6NO+ 1 96.0444 -0.42 + 106.0651 C7H8N+ 1 106.0651 -0.44 + 107.0729 C7H9N+ 1 107.073 -0.29 + 108.0807 C7H10N+ 1 108.0808 -0.75 + 122.06 C7H8NO+ 1 122.06 -0.48 + 136.0757 C8H10NO+ 1 136.0757 -0.13 + 137.0791 C3H12F3O2+ 1 137.0784 4.99 + 185.0647 C9H9F2NO+ 1 185.0647 0.02 + 190.0474 C8H7F3NO+ 1 190.0474 0.09 + 205.0709 C9H10F3NO+ 1 205.0709 0.13 + 268.0615 C10H13F3NO2S+ 1 268.0614 0.65 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 51.0228 26626.7 81 + 65.0385 35350.2 107 + 66.0463 29662.9 90 + 77.0385 29041.2 88 + 79.0542 23891.8 72 + 80.0494 44584.7 135 + 92.0494 54111.6 164 + 93.0572 30935.6 94 + 95.0491 21354.8 65 + 96.0443 43670.9 132 + 106.0651 70411.9 214 + 107.0729 116623 355 + 108.0807 39616.1 120 + 122.06 45739.7 139 + 136.0757 328107 999 + 137.0791 26235.8 79 + 185.0647 45182 137 + 190.0474 28100.4 85 + 205.0709 290481.6 884 + 268.0615 80463.1 244 +// diff --git a/UoB/MSBNK-UoB-XB000403.txt b/UoB/MSBNK-UoB-XB000403.txt new file mode 100644 index 00000000000..2f2dd9241ce --- /dev/null +++ b/UoB/MSBNK-UoB-XB000403.txt @@ -0,0 +1,130 @@ +ACCESSION: MSBNK-UoB-XB000403 +RECORD_TITLE: lansoprazole_BTP_M4; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.25 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b) +COMMENT: INTERNAL_ID 6487 +CH$NAME: lansoprazole_BTP_M4 +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C10H12F3NO3S +CH$EXACT_MASS: 283.0490 +CH$SMILES: CC1=C(OCC(F)(F)F)C=CN=C1CS(CO)=O +CH$IUPAC: InChI=1S/C10H12F3NO3S/c1-7-8(4-18(16)6-15)14-3-2-9(7)17-5-10(11,12)13/h2-3,15H,4-6H2,1H3 +CH$LINK: INCHIKEY KBASACMMMIECCX-UHFFFAOYSA-N +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.008 min +MS$FOCUSED_ION: BASE_PEAK 284.0561 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.0563 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a4r-5950000000-6b51e5ad43db4203b0d5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.3 + 52.0308 C4H4+ 1 52.0308 0.15 + 53.0386 C4H5+ 1 53.0386 0.26 + 55.0543 C4H7+ 1 55.0542 1.31 + 57.0699 C4H9+ 1 57.0699 1.16 + 65.0386 C5H5+ 1 65.0386 -0.23 + 66.0464 C5H6+ 1 66.0464 -0.28 + 67.0417 C4H5N+ 1 67.0417 0.3 + 67.0542 C5H7+ 1 67.0542 -0.26 + 69.0699 C5H9+ 1 69.0699 0.83 + 71.0856 C5H11+ 1 71.0855 0.84 + 77.0386 C6H5+ 1 77.0386 0.04 + 78.0338 C5H4N+ 1 78.0338 -0.07 + 79.0417 C5H5N+ 1 79.0417 0.23 + 79.0542 C6H7+ 1 79.0542 -0.19 + 80.0494 C5H6N+ 1 80.0495 -0.34 + 81.0335 C5H5O+ 1 81.0335 0.21 + 81.0699 C6H9+ 1 81.0699 0.72 + 83.0856 C6H11+ 1 83.0855 0.91 + 89.0385 C7H5+ 1 89.0386 -0.3 + 91.0542 C7H7+ 1 91.0542 0.02 + 92.0495 C6H6N+ 1 92.0495 -0.25 + 93.0573 C6H7N+ 1 93.0573 -0.02 + 94.0652 C6H8N+ 1 94.0651 0.62 + 95.0491 C6H7O+ 1 95.0491 0.02 + 95.0856 C7H11+ 1 95.0855 0.93 + 96.0444 C5H6NO+ 1 96.0444 0.01 + 97.1013 C7H13+ 1 97.1012 1.3 + 106.0651 C7H8N+ 1 106.0651 -0.26 + 107.0729 C7H9N+ 1 107.073 -0.14 + 108.0808 C7H10N+ 1 108.0808 -0.22 + 109.1012 C8H13+ 1 109.1012 0.29 + 110.0601 C6H8NO+ 1 110.06 0.13 + 115.0543 C9H7+ 1 115.0542 0.44 + 122.06 C7H8NO+ 1 122.06 -0.04 + 128.062 C10H8+ 1 128.0621 -0.39 + 135.0441 C8H7O2+ 1 135.0441 0.24 + 136.0757 C8H10NO+ 1 136.0757 -0.02 + 137.0791 C3H12F3O2+ 1 137.0784 4.99 + 185.0646 C9H9F2NO+ 1 185.0647 -0.47 + 190.0473 C8H7F3NO+ 2 190.0474 -0.71 + 201.0545 C10H11F2S+ 1 201.0544 0.64 + 205.0708 C9H10F3NO+ 1 205.0709 -0.28 + 206.0742 C9H12F2O3+ 1 206.0749 -3.34 + 220.058 C9H9F3NO2+ 1 220.058 0.13 + 284.0564 C10H13F3NO3S+ 1 284.0563 0.44 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 51.0229 37380.6 36 + 52.0308 31322.3 30 + 53.0386 37222.9 36 + 55.0543 34283.3 33 + 57.0699 33896.2 33 + 65.0386 162006.9 157 + 66.0464 36708.4 35 + 67.0417 32127.4 31 + 67.0542 44200.5 43 + 69.0699 33364 32 + 71.0856 19699.2 19 + 77.0386 41285.6 40 + 78.0338 34371.8 33 + 79.0417 44156.9 43 + 79.0542 107258.4 104 + 80.0494 51603.1 50 + 81.0335 88586.2 86 + 81.0699 29722.9 28 + 83.0856 31485.4 30 + 89.0385 25419.9 24 + 91.0542 36756.2 35 + 92.0495 77655.5 75 + 93.0573 40471.7 39 + 94.0652 19694 19 + 95.0491 93361.4 90 + 95.0856 26237 25 + 96.0444 51081.5 49 + 97.1013 27168.1 26 + 106.0651 360282.1 350 + 107.0729 260558.8 253 + 108.0808 108401.6 105 + 109.1012 19170.9 18 + 110.0601 32964.3 32 + 115.0543 46959.8 45 + 122.06 27037.4 26 + 128.062 21659.4 21 + 135.0441 21923.2 21 + 136.0757 1025591.8 999 + 137.0791 87182.1 84 + 185.0646 32800.1 31 + 190.0473 35296.4 34 + 201.0545 27416 26 + 205.0708 739612.2 720 + 206.0742 73206.6 71 + 220.058 47517 46 + 284.0564 381049.8 371 +// diff --git a/UoB/MSBNK-UoB-XB000404.txt b/UoB/MSBNK-UoB-XB000404.txt new file mode 100644 index 00000000000..b6e98b8f9d0 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000404.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-UoB-XB000404 +RECORD_TITLE: lansoprazole_BTP_M5; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.25 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b) +COMMENT: INTERNAL_ID 4230 +CH$NAME: lansoprazole_BTP_M5 +CH$NAME: (3-Methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl)methanol +CH$NAME: [3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanol +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C9H10F3NO2 +CH$EXACT_MASS: 221.0664 +CH$SMILES: CC1=C(C=CN=C1CO)OCC(F)(F)F +CH$IUPAC: InChI=1S/C9H10F3NO2/c1-6-7(4-14)13-3-2-8(6)15-5-9(10,11)12/h2-3,14H,4-5H2,1H3 +CH$LINK: CAS 103577-66-8 +CH$LINK: PUBCHEM CID:11229760 +CH$LINK: INCHIKEY GNILTGRCVCMPFJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9404808 +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.012 min +MS$FOCUSED_ION: BASE_PEAK 222.0735 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0736 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-9000000000-f1fb6b9ea966d1fad31b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0338 C2H4N+ 1 42.0338 -0.88 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 42.0338 18299.1 999 +// diff --git a/UoB/MSBNK-UoB-XB000405.txt b/UoB/MSBNK-UoB-XB000405.txt new file mode 100644 index 00000000000..5d415e7492c --- /dev/null +++ b/UoB/MSBNK-UoB-XB000405.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UoB-XB000405 +RECORD_TITLE: lansoprazole_BTP_M6; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.25 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b) +COMMENT: INTERNAL_ID 10441 +CH$NAME: lansoprazole_BTP_M6 +CH$NAME: Lansoprazole Sulfone +CH$NAME: 2-[[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methylsulfonyl]-1H-benzimidazole +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C16H14F3N3O3S +CH$EXACT_MASS: 385.0708 +CH$SMILES: CC1=C(C=CN=C1CS(=O)(=O)C2=NC3=CC=CC=C3N2)OCC(F)(F)F +CH$IUPAC: InChI=1S/C16H14F3N3O3S/c1-10-13(20-7-6-14(10)25-9-16(17,18)19)8-26(23,24)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22) +CH$LINK: CAS 131926-99-3 +CH$LINK: PUBCHEM CID:10385385 +CH$LINK: INCHIKEY TVMJMCGRSSSSDJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8560827 +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.008 min +MS$FOCUSED_ION: BASE_PEAK 386.078 +MS$FOCUSED_ION: PRECURSOR_M/Z 386.0781 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0f79-0890000000-9dfb4ef035ef34eaaf5f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 106.0651 C7H8N+ 1 106.0651 -0.37 + 135.0553 C7H7N2O+ 1 135.0553 -0.01 + 136.0757 C8H10NO+ 2 136.0757 -0.24 + 205.0707 C9H10F3NO+ 4 205.0709 -0.95 + 222.0737 C9H11F3NO2+ 2 222.0736 0.21 + 252.0301 C9H9F3NO2S+ 2 252.0301 0.25 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 106.0651 23602.3 257 + 135.0553 91704.8 999 + 136.0757 22801 248 + 205.0707 29172.1 317 + 222.0737 22811.9 248 + 252.0301 86968.3 947 +// diff --git a/UoB/MSBNK-UoB-XB000406.txt b/UoB/MSBNK-UoB-XB000406.txt new file mode 100644 index 00000000000..e0a7de69a1d --- /dev/null +++ b/UoB/MSBNK-UoB-XB000406.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-UoB-XB000406 +RECORD_TITLE: lansoprazole_BTP_M9; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.25 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Tentative identification, substance class known (Level 3) +COMMENT: INTERNAL_ID 14288 +CH$NAME: lansoprazole_BTP_M9 +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C22H22F3N3O8S +CH$EXACT_MASS: 545.1080 +CH$SMILES: N/A +CH$IUPAC: N/A +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.093 min +MS$FOCUSED_ION: BASE_PEAK 546.1154 +MS$FOCUSED_ION: PRECURSOR_M/Z 546.1152 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00dr-0339000000-70fd7ccf11fc55cef593 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 135.0551 C7H7N2O+ 1 135.0553 -1.25 + 236.0352 C9H9F3NOS+ 7 236.0351 0.19 + 370.0834 C18H13FN3O5+ 10 370.0834 0.1 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 135.0551 11054.4 339 + 236.0352 11513.1 353 + 370.0834 32540.2 999 +// diff --git a/UoB/MSBNK-UoB-XB000005.txt b/UoB/MSBNK-UoB-XB000500.txt similarity index 98% rename from UoB/MSBNK-UoB-XB000005.txt rename to UoB/MSBNK-UoB-XB000500.txt index d18afbad1d7..864b33388c1 100644 --- a/UoB/MSBNK-UoB-XB000005.txt +++ b/UoB/MSBNK-UoB-XB000500.txt @@ -1,9 +1,9 @@ -ACCESSION: MSBNK-UoB-XB000005 +ACCESSION: MSBNK-UoB-XB000500 RECORD_TITLE: Paracetamol; LC-ESI-FT; MS2; CE: 20,40,130%; R=30000; [M+H]+ DATE: 2022.11.08 AUTHORS: Tara J. Bowen, University of Birmingham, UK LICENSE: CC BY -PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) COMMENT: CONFIDENCE Reference standard COMMENT: INTERNAL_ID 1480 CH$NAME: Paracetamol diff --git a/UoB/MSBNK-UoB-XB000501.txt b/UoB/MSBNK-UoB-XB000501.txt new file mode 100644 index 00000000000..cc63e07fa31 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000501.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UoB-XB000501 +RECORD_TITLE: acetaminophen_BTP_M1; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.25 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b) +COMMENT: INTERNAL_ID 2423 +CH$NAME: acetaminophen_BTP_M1 +CH$NAME: 3-Hydroxyacetaminophen +CH$NAME: N-(3,4-dihydroxyphenyl)acetamide +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C8H9NO3 +CH$EXACT_MASS: 167.0582 +CH$SMILES: CC(=O)NC1=CC(=C(C=C1)O)O +CH$IUPAC: InChI=1S/C8H9NO3/c1-5(10)9-6-2-3-7(11)8(12)4-6/h2-4,11-12H,1H3,(H,9,10) +CH$LINK: CAS 431-35-6 +CH$LINK: PUBCHEM CID:161950 +CH$LINK: INCHIKEY IPFBMHOMTSBTSU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 142237 +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.008 min +MS$FOCUSED_ION: BASE_PEAK 168.0655 +MS$FOCUSED_ION: PRECURSOR_M/Z 168.0655 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0arr-3900000000-4f5006fecc1386ddead9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0179 C2H3O+ 1 43.0178 0.58 + 80.0494 C5H6N+ 1 80.0495 -0.67 + 81.0699 C6H9+ 1 81.0699 0.48 + 108.0444 C6H6NO+ 1 108.0444 -0.07 + 126.0549 C6H8NO2+ 1 126.055 -0.1 + 168.0656 C8H10NO3+ 1 168.0655 0.29 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 43.0179 13725.8 257 + 80.0494 13206.2 248 + 81.0699 14056.7 263 + 108.0444 53197.1 999 + 126.0549 28242.2 530 + 168.0656 32717.7 614 +// diff --git a/UoB/MSBNK-UoB-XB000502.txt b/UoB/MSBNK-UoB-XB000502.txt new file mode 100644 index 00000000000..920fd4fe311 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000502.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-UoB-XB000502 +RECORD_TITLE: acetaminophen_BTP_M3; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.05.03 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure by library spectrum match (Level 2a) +COMMENT: INTERNAL_ID 8210 +CH$NAME: acetaminophen_BTP_M3 +CH$NAME: p-Acetamidophenylglucuronide +CH$NAME: 6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C14H17NO8 +CH$EXACT_MASS: 327.0954 +CH$SMILES: CC(=O)NC1=CC=C(C=C1)OC2C(C(C(C(O2)C(=O)O)O)O)O +CH$IUPAC: InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21) +CH$LINK: CAS 16110-10-4 +CH$LINK: PUBCHEM CID:4022661 +CH$LINK: INCHIKEY IPROLSVTVHAQLE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3239926 +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.117 min +MS$FOCUSED_ION: BASE_PEAK 328.1026 +MS$FOCUSED_ION: PRECURSOR_M/Z 328.1027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udi-0900000000-00ad05f28905520632a9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 152.0706 C8H10NO2+ 1 152.0706 -0.24 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 152.0706 52745.9 999 +// diff --git a/UoB/MSBNK-UoB-XB000503.txt b/UoB/MSBNK-UoB-XB000503.txt new file mode 100644 index 00000000000..5689feaa40e --- /dev/null +++ b/UoB/MSBNK-UoB-XB000503.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UoB-XB000503 +RECORD_TITLE: acetaminophen_BTP_M4; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.25 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b) +COMMENT: INTERNAL_ID 4565 +CH$NAME: acetaminophen_BTP_M4 +CH$NAME: Acetaminophen sulfate +CH$NAME: (4-acetamidophenyl) hydrogen sulfate +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C8H9NO5S +CH$EXACT_MASS: 231.0201 +CH$SMILES: CC(=O)NC1=CC=C(C=C1)OS(=O)(=O)O +CH$IUPAC: InChI=1S/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13) +CH$LINK: CAS 10066-90-7 +CH$LINK: CHEBI 32635 +CH$LINK: PUBCHEM CID:83939 +CH$LINK: INCHIKEY IGTYILLPRJOVFY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 75741 +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.010 min +MS$FOCUSED_ION: BASE_PEAK 232.0273 +MS$FOCUSED_ION: PRECURSOR_M/Z 232.0274 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0w30-8910000000-64faff73e30d31939e55 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0178 C2H3O+ 1 43.0178 -0.08 + 53.0386 C4H5+ 1 53.0386 0.26 + 65.0385 C5H5+ 1 65.0386 -0.7 + 80.0494 C5H6N+ 1 80.0495 -0.39 + 108.0445 C6H6NO+ 1 108.0444 0.63 + 110.06 C6H8NO+ 1 110.06 -0.22 + 111.0442 C6H7O2+ 1 111.0441 1.44 + 152.0706 C8H10NO2+ 1 152.0706 -0.06 + 232.0276 C8H10NO5S+ 1 232.0274 0.95 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 43.0178 109614 527 + 53.0386 49516.2 238 + 65.0385 119060.1 572 + 80.0494 117607.2 565 + 108.0445 41630.2 200 + 110.06 142801.7 686 + 111.0442 30587.8 147 + 152.0706 207668.7 999 + 232.0276 80693.2 388 +// diff --git a/UoB/MSBNK-UoB-XB000504.txt b/UoB/MSBNK-UoB-XB000504.txt new file mode 100644 index 00000000000..12608f1039f --- /dev/null +++ b/UoB/MSBNK-UoB-XB000504.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UoB-XB000504 +RECORD_TITLE: acetaminophen_BTP_M5; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.25 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b) +COMMENT: INTERNAL_ID 5107 +CH$NAME: acetaminophen_BTP_M5 +CH$NAME: 2-Hydroxyacetaminophen sulfate +CH$NAME: (4-acetamido-3-hydroxyphenyl) hydrogen sulfate +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C8H9NO6S +CH$EXACT_MASS: 247.0151 +CH$SMILES: CC(=O)NC1=C(C=C(C=C1)OS(=O)(=O)O)O +CH$IUPAC: InChI=1S/C8H9NO6S/c1-5(10)9-7-3-2-6(4-8(7)11)15-16(12,13)14/h2-4,11H,1H3,(H,9,10)(H,12,13,14) +CH$LINK: CHEBI 82942 +CH$LINK: PUBCHEM CID:86290013 +CH$LINK: INCHIKEY HRLQZTOIKWEZBN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34448632 +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.008 min +MS$FOCUSED_ION: BASE_PEAK 248.0222 +MS$FOCUSED_ION: PRECURSOR_M/Z 248.0223 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-069r-2900000000-f0b5b5168dfb185f0a30 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 52.0307 C4H4+ 1 52.0308 -1.17 + 53.0385 C4H5+ 1 53.0386 -1.03 + 80.0494 C5H6N+ 1 80.0495 -0.96 + 96.0444 C5H6NO+ 1 96.0444 -0.27 + 108.0443 C6H6NO+ 1 108.0444 -0.6 + 125.0471 C6H7NO2+ 1 125.0471 -0.47 + 126.0549 C6H8NO2+ 1 126.055 -0.65 + 134.06 C8H8NO+ 1 134.06 -0.11 + 168.0655 C8H10NO3+ 1 168.0655 -0.21 + 248.0224 C8H10NO6S+ 1 248.0223 0.27 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 52.0307 19542.9 131 + 53.0385 32283.9 217 + 80.0494 46658 314 + 96.0444 19092.9 128 + 108.0443 95433.3 642 + 125.0471 24519.2 165 + 126.0549 113718.2 765 + 134.06 58543.3 394 + 168.0655 148311.8 999 + 248.0224 43567.7 293 +// diff --git a/UoB/MSBNK-UoB-XB000006.txt b/UoB/MSBNK-UoB-XB000600.txt similarity index 98% rename from UoB/MSBNK-UoB-XB000006.txt rename to UoB/MSBNK-UoB-XB000600.txt index 4e4f3a8828e..dbaab820f6e 100644 --- a/UoB/MSBNK-UoB-XB000006.txt +++ b/UoB/MSBNK-UoB-XB000600.txt @@ -1,9 +1,9 @@ -ACCESSION: MSBNK-UoB-XB000006 +ACCESSION: MSBNK-UoB-XB000600 RECORD_TITLE: Ramipril; LC-ESI-FT; MS2; CE: 20,40,130%; R=30000; [M+H]+ DATE: 2022.11.08 AUTHORS: Tara J. Bowen, University of Birmingham, UK LICENSE: CC BY -PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) COMMENT: CONFIDENCE Reference standard COMMENT: INTERNAL_ID 7040 CH$NAME: Ramipril diff --git a/UoB/MSBNK-UoB-XB000700.txt b/UoB/MSBNK-UoB-XB000700.txt new file mode 100644 index 00000000000..035af226a4b --- /dev/null +++ b/UoB/MSBNK-UoB-XB000700.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UoB-XB000700 +RECORD_TITLE: atorvastatin; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.25 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure by library spectrum match (Level 2a) +COMMENT: INTERNAL_ID 14507 +CH$NAME: atorvastatin +CH$NAME: 7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C33H35FN2O5 +CH$EXACT_MASS: 558.2530 +CH$SMILES: CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4 +CH$IUPAC: InChI=1S/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40) +CH$LINK: CAS 134523-00-5 +CH$LINK: CHEBI 94450 +CH$LINK: PUBCHEM CID:2250 +CH$LINK: INCHIKEY XUKUURHRXDUEBC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2163 +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.010 min +MS$FOCUSED_ION: BASE_PEAK 559.2604 +MS$FOCUSED_ION: PRECURSOR_M/Z 559.2603 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-1091500000-355182cab9057c315c72 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0596 C4H9O2+ 1 89.0597 -1.54 + 250.1027 C17H13FN+ 1 250.1027 0.29 + 276.118 C19H15FN+ 1 276.1183 -1.03 + 292.1497 C20H19FN+ 1 292.1496 0.41 + 380.1667 C23H23FNO3+ 2 380.1656 2.8 + 440.2239 C26H31FNO4+ 4 440.2232 1.57 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 89.0596 12128.5 253 + 250.1027 34058.9 712 + 276.118 12115.9 253 + 292.1497 33078.8 692 + 380.1667 11530.9 241 + 440.2239 47748.8 999 +// diff --git a/UoB/MSBNK-UoB-XB000701.txt b/UoB/MSBNK-UoB-XB000701.txt new file mode 100644 index 00000000000..4ea53d5647c --- /dev/null +++ b/UoB/MSBNK-UoB-XB000701.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-UoB-XB000701 +RECORD_TITLE: atorvastatin_BTP_M1; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.25 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b) +COMMENT: INTERNAL_ID 13341 +CH$NAME: atorvastatin_BTP_M1 +CH$NAME: Atorvastatin IMpurity H +CH$NAME: 5-(4-fluorophenyl)-1-[2-(4-hydroxy-6-oxooxan-2-yl)ethyl]-N,4-diphenyl-2-propan-2-ylpyrrole-3-carboxamide +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C33H33FN2O4 +CH$EXACT_MASS: 540.2424 +CH$SMILES: CC(C)C1=C(C(=C(N1CCC2CC(CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=CC=C4)C(=O)NC5=CC=CC=C5 +CH$IUPAC: InChI=1S/C33H33FN2O4/c1-21(2)31-30(33(39)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-27-19-26(37)20-28(38)40-27/h3-16,21,26-27,37H,17-20H2,1-2H3,(H,35,39) +CH$LINK: CAS 125995-03-1 +CH$LINK: PUBCHEM CID:13923664 +CH$LINK: INCHIKEY OUCSEDFVYPBLLF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 11311568 +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.007 min +MS$FOCUSED_ION: BASE_PEAK 541.2498 +MS$FOCUSED_ION: PRECURSOR_M/Z 541.2497 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-001r-0019100000-f97fdf7a3c88cb524eca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0492 C6H7O+ 1 95.0491 0.62 + 115.0543 C9H7+ 1 115.0542 0.8 + 133.0449 C9H6F+ 1 133.0448 0.35 + 207.0606 C15H8F+ 1 207.0605 0.57 + 220.0682 C16H9F+ 1 220.0683 -0.39 + 235.0788 C16H10FN+ 1 235.0792 -1.41 + 238.1026 C16H13FN+ 1 238.1027 -0.22 + 320.1444 C21H19FNO+ 2 320.1445 -0.27 + 338.155 C21H21FNO2+ 2 338.1551 -0.23 + 339.1584 C21H23O4+ 1 339.1591 -2.04 + 380.202 C24H27FNO2+ 2 380.202 -0.12 + 381.2053 C24H29O4+ 1 381.206 -1.88 + 406.1813 C25H25FNO3+ 2 406.1813 -0.02 + 499.2388 C31H32FN2O3+ 1 499.2391 -0.74 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 95.0492 23997.8 79 + 115.0543 40870.6 135 + 133.0449 36205.2 119 + 207.0606 24682.9 81 + 220.0682 29596.1 97 + 235.0788 27662.4 91 + 238.1026 34903.9 115 + 320.1444 65005.6 215 + 338.155 200618.3 663 + 339.1584 43614.1 144 + 380.202 301981.6 999 + 381.2053 85804 283 + 406.1813 58946.2 195 + 499.2388 78343.7 259 +// diff --git a/UoB/MSBNK-UoB-XB000800.txt b/UoB/MSBNK-UoB-XB000800.txt new file mode 100644 index 00000000000..02af5fde376 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000800.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UoB-XB000800 +RECORD_TITLE: bisoprolol; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.25 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure by library spectrum match (Level 2a) +COMMENT: INTERNAL_ID 8157 +CH$NAME: bisoprolol +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C17H29NO4 +CH$EXACT_MASS: 311.2097 +CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)OCCOC(C)C)O +CH$IUPAC: InChI=1S/C17H29NO4/c1-13(2)18-11-15(19)12-22-17-7-5-16(6-8-17)21-10-9-20-14(3)4/h5-8,13-15,18-19H,9-12H2,1-4H3 +CH$LINK: CAS 66722-44-9 +CH$LINK: PUBCHEM CID:2405 +CH$LINK: INCHIKEY JEAOXXHSOYFPLR-UHFFFAOYSA-N +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.027 min +MS$FOCUSED_ION: BASE_PEAK 312.2168 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.2169 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-014i-4900000000-fa8d1d39957078642a06 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -0.52 + 74.06 C3H8NO+ 1 74.06 -0.56 + 116.1071 C6H14NO+ 1 116.107 0.59 + 154.1226 C9H16NO+ 1 154.1226 -0.55 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 56.0494 10141.5 222 + 74.06 18214.8 400 + 116.1071 45479.8 999 + 154.1226 11061 242 +// diff --git a/UoB/MSBNK-UoB-XB000900.txt b/UoB/MSBNK-UoB-XB000900.txt new file mode 100644 index 00000000000..f7fa5d3e862 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000900.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-UoB-XB000900 +RECORD_TITLE: omeprazole; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.04.25 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure by library spectrum match (Level 2a) +COMMENT: INTERNAL_ID 9025 +CH$NAME: omeprazole +CH$NAME: 6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfinyl]-1H-benzimidazole +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C17H19N3O3S +CH$EXACT_MASS: 345.1147 +CH$SMILES: CC1=CN=C(C(=C1OC)C)CS(=O)C2=NC3=C(N2)C=C(C=C3)OC +CH$IUPAC: InChI=1S/C17H19N3O3S/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) +CH$LINK: CAS 73590-58-6 +CH$LINK: CHEBI 77260 +CH$LINK: KEGG C07324 +CH$LINK: PUBCHEM CID:4594 +CH$LINK: INCHIKEY SUBDBMMJDZJVOS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4433 +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.010 min +MS$FOCUSED_ION: BASE_PEAK 346.1219 +MS$FOCUSED_ION: PRECURSOR_M/Z 346.122 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0f72-1900000000-0a32e53e00b3d23ec307 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.41 + 67.0542 C5H7+ 1 67.0542 -1.11 + 77.0386 C6H5+ 1 77.0386 0.58 + 79.0542 C6H7+ 1 79.0542 0.24 + 91.0542 C7H7+ 1 91.0542 0.23 + 92.0494 C6H6N+ 1 92.0495 -0.67 + 93.0573 C6H7N+ 1 93.0573 0.31 + 94.0651 C6H8N+ 1 94.0651 -0.28 + 95.0492 C6H7O+ 1 95.0491 0.54 + 105.0448 C6H5N2+ 1 105.0447 0.29 + 106.0652 C7H8N+ 1 106.0651 0.42 + 107.073 C7H9N+ 1 107.073 0.35 + 108.0808 C7H10N+ 1 108.0808 0.31 + 108.998 C5H3NS+ 1 108.9981 -0.39 + 110.0601 C6H8NO+ 1 110.06 0.89 + 120.0809 C8H10N+ 1 120.0808 0.72 + 121.0887 C8H11N+ 1 121.0886 0.58 + 122.0965 C8H12N+ 1 122.0964 0.63 + 136.0217 C7H6NS+ 1 136.0215 0.87 + 136.0757 C8H10NO+ 2 136.0757 0.09 + 137.0792 C3H11N3O3+ 1 137.0795 -2.49 + 149.0709 C8H9N2O+ 1 149.0709 0 + 150.0914 C9H12NO+ 2 150.0913 0.38 + 151.099 C9H13NO+ 2 151.0992 -0.83 + 152.1025 C4H14N3O3+ 1 152.103 -2.76 + 166.0864 C9H12NO2+ 1 166.0863 0.82 + 168.102 C9H14NO2+ 1 168.1019 0.42 + 169.1054 C10H17S+ 1 169.1045 4.86 + 179.0274 C8H7N2OS+ 1 179.0274 0.2 + 180.0479 C9H10NOS+ 1 180.0478 0.75 + 198.0583 C9H12NO2S+ 1 198.0583 -0.12 + 346.1223 C17H20N3O3S+ 1 346.122 0.98 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 65.0386 69827.8 110 + 67.0542 27728.5 43 + 77.0386 46259.5 73 + 79.0542 99988.6 158 + 91.0542 34244.3 54 + 92.0494 28846.1 45 + 93.0573 43305.2 68 + 94.0651 10525.9 16 + 95.0492 93196.1 147 + 105.0448 47721.8 75 + 106.0652 128974.8 203 + 107.073 47675 75 + 108.0808 146507.5 231 + 108.998 30335.2 47 + 110.0601 35771.5 56 + 120.0809 129297 204 + 121.0887 74270.2 117 + 122.0965 89554.9 141 + 136.0217 66816.3 105 + 136.0757 448708 709 + 137.0792 38156.9 60 + 149.0709 177536.3 280 + 150.0914 85621.8 135 + 151.099 408185.5 645 + 152.1025 75005.1 118 + 166.0864 33338.7 52 + 168.102 234768.4 371 + 169.1054 42595.2 67 + 179.0274 168597.6 266 + 180.0479 247015 390 + 198.0583 631606.9 999 + 346.1223 19138.4 30 +// diff --git a/UoB/MSBNK-UoB-XB000901.txt b/UoB/MSBNK-UoB-XB000901.txt new file mode 100644 index 00000000000..976fb558f6a --- /dev/null +++ b/UoB/MSBNK-UoB-XB000901.txt @@ -0,0 +1,122 @@ +ACCESSION: MSBNK-UoB-XB000901 +RECORD_TITLE: omeprazole_BTP_M1; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.05.03 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure by library spectrum match (Level 2a) +COMMENT: INTERNAL_ID 9604 +CH$NAME: omeprazole_BTP_M1 +CH$NAME: Omeprazole sulfone +CH$NAME: 6-methoxy-2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methylsulfonyl]-1H-benzimidazole +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C17H19N3O4S +CH$EXACT_MASS: 361.1096 +CH$SMILES: CC1=CN=C(C(=C1OC)C)CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)OC +CH$IUPAC: InChI=1S/C17H19N3O4S/c1-10-8-18-15(11(2)16(10)24-4)9-25(21,22)17-19-13-6-5-12(23-3)7-14(13)20-17/h5-8H,9H2,1-4H3,(H,19,20) +CH$LINK: CAS 88546-55-8 +CH$LINK: CHEBI 166518 +CH$LINK: PUBCHEM CID:145900 +CH$LINK: INCHIKEY IXEQEYRTSRFZEO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 128709 +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.008 min +MS$FOCUSED_ION: BASE_PEAK 362.1168 +MS$FOCUSED_ION: PRECURSOR_M/Z 362.1169 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-014j-2900000000-382860f34e9823ac21f5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 0.71 + 53.0386 C4H5+ 1 53.0386 0.44 + 65.0386 C5H5+ 1 65.0386 0.48 + 66.0464 C5H6+ 1 66.0464 0.6 + 77.0386 C6H5+ 1 77.0386 0.64 + 78.0464 C6H6+ 1 78.0464 0.49 + 79.0417 C5H5N+ 1 79.0417 0.48 + 79.0543 C6H7+ 1 79.0542 0.49 + 91.0543 C7H7+ 1 91.0542 0.46 + 93.0574 C6H7N+ 1 93.0573 0.61 + 93.0699 C7H9+ 1 93.0699 0.54 + 94.0652 C6H8N+ 1 94.0651 0.88 + 95.0492 C6H7O+ 1 95.0491 0.73 + 105.0448 C6H5N2+ 1 105.0447 0.51 + 106.0526 C6H6N2+ 1 106.0525 0.45 + 106.0652 C7H8N+ 1 106.0651 0.46 + 107.073 C7H9N+ 1 107.073 0.79 + 108.0808 C7H10N+ 1 108.0808 0.49 + 118.0653 C8H8N+ 2 118.0651 1.07 + 120.0809 C8H10N+ 1 120.0808 0.72 + 121.0842 C3H11N3O2+ 1 121.0846 -3.34 + 121.0887 C8H11N+ 2 121.0886 1.14 + 122.0965 C8H12N+ 1 122.0964 0.47 + 134.0475 C7H6N2O+ 2 134.0475 0.19 + 136.0758 C8H10NO+ 2 136.0757 0.75 + 149.071 C8H9N2O+ 2 149.0709 0.53 + 150.0914 C9H12NO+ 3 150.0913 0.51 + 151.0992 C9H13NO+ 3 151.0992 0.41 + 152.1026 C4H14N3O3+ 1 152.103 -2.13 + 166.0863 C9H12NO2+ 2 166.0863 0.43 + 167.0897 C4H13N3O4+ 2 167.0901 -2.33 + 168.1019 C9H14NO2+ 2 168.1019 0.18 + 169.1054 C4H15N3O4+ 2 169.1057 -1.92 + 191.1179 C11H15N2O+ 1 191.1179 -0.03 + 195.0223 C8H7N2O2S+ 2 195.0223 0.1 + 214.0533 C9H12NO3S+ 2 214.0532 0.1 + 283.1316 C16H17N3O2+ 1 283.1315 0.24 + 298.1552 C17H20N3O2+ 1 298.155 0.54 + 362.1171 C17H20N3O4S+ 1 362.1169 0.55 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 51.023 148982.4 130 + 53.0386 36278.7 31 + 65.0386 125017.6 109 + 66.0464 47854.3 41 + 77.0386 129199.1 113 + 78.0464 29255.1 25 + 79.0417 55943.6 48 + 79.0543 58888.4 51 + 91.0543 98838.7 86 + 93.0574 26778.5 23 + 93.0699 53930.7 47 + 94.0652 60340.8 52 + 95.0492 222870.2 194 + 105.0448 113746.7 99 + 106.0526 89988 78 + 106.0652 80152.5 70 + 107.073 30088.2 26 + 108.0808 100702 88 + 118.0653 28718.2 25 + 120.0809 368442.3 322 + 121.0842 31389.6 27 + 121.0887 26235.4 22 + 122.0965 47338.3 41 + 134.0475 37329.3 32 + 136.0758 146285.1 127 + 149.071 589411.1 515 + 150.0914 253900.8 222 + 151.0992 235132.3 205 + 152.1026 27190.3 23 + 166.0863 173988 152 + 167.0897 25829.1 22 + 168.1019 1142053 999 + 169.1054 117917.6 103 + 191.1179 41078.8 35 + 195.0223 256623.6 224 + 214.0533 104149.4 91 + 283.1316 39187.3 34 + 298.1552 124179.2 108 + 362.1171 331291.9 289 +// diff --git a/UoB/MSBNK-UoB-XB000902.txt b/UoB/MSBNK-UoB-XB000902.txt new file mode 100644 index 00000000000..228e05313ec --- /dev/null +++ b/UoB/MSBNK-UoB-XB000902.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-UoB-XB000902 +RECORD_TITLE: omeprazole_BTP_M2; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.05.03 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure by library spectrum match (Level 2a) +COMMENT: INTERNAL_ID 9605 +CH$NAME: omeprazole_BTP_M2 +CH$NAME: Hydroxyomeprazole +CH$NAME: [4-methoxy-6-[(6-methoxy-1H-benzimidazol-2-yl)sulfinylmethyl]-5-methylpyridin-3-yl]methanol +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C17H19N3O4S +CH$EXACT_MASS: 361.1096 +CH$SMILES: CC1=C(C(=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)OC)CO)OC +CH$IUPAC: InChI=1S/C17H19N3O4S/c1-10-15(18-7-11(8-21)16(10)24-3)9-25(22)17-19-13-5-4-12(23-2)6-14(13)20-17/h4-7,21H,8-9H2,1-3H3,(H,19,20) +CH$LINK: CAS 981-24-8 +CH$LINK: CHEBI 63840 +CH$LINK: PUBCHEM CID:119560 +CH$LINK: INCHIKEY CMZHQFXXAAIBKE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 106763 +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.012 min +MS$FOCUSED_ION: BASE_PEAK 362.1168 +MS$FOCUSED_ION: PRECURSOR_M/Z 362.1169 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-03dj-1930000000-1e206750f604047a2816 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -0.81 + 65.0385 C5H5+ 1 65.0386 -0.45 + 67.0542 C5H7+ 1 67.0542 -0.81 + 77.0386 C6H5+ 1 77.0386 -0.15 + 79.0542 C6H7+ 1 79.0542 -0.62 + 80.0495 C5H6N+ 1 80.0495 -0.24 + 94.0651 C6H8N+ 1 94.0651 0.06 + 95.0491 C6H7O+ 1 95.0491 -0.24 + 105.0447 C6H5N2+ 1 105.0447 -0.26 + 106.0525 C6H6N2+ 1 106.0525 -0.2 + 106.0651 C7H8N+ 1 106.0651 -0.37 + 108.0807 C7H10N+ 1 108.0808 -1.1 + 108.998 C5H3NS+ 1 108.9981 -0.24 + 120.0808 C8H10N+ 1 120.0808 -0.01 + 121.0886 C8H11N+ 1 121.0886 0.01 + 122.06 C7H8NO+ 1 122.06 -0.02 + 122.092 C3H12N3O2+ 1 122.0924 -3.54 + 123.0679 C7H9NO+ 1 123.0679 0.38 + 124.0757 C7H10NO+ 1 124.0757 -0.15 + 135.0138 C7H5NS+ 1 135.0137 0.33 + 136.0758 C8H10NO+ 2 136.0757 0.98 + 138.0914 C8H12NO+ 3 138.0913 0.21 + 149.071 C8H9N2O+ 2 149.0709 0.23 + 152.0706 C8H10NO2+ 2 152.0706 -0.24 + 153.074 C3H11N3O4+ 2 153.0744 -2.96 + 166.0862 C9H12NO2+ 2 166.0863 -0.07 + 167.0941 C9H13NO2+ 2 167.0941 0.26 + 168.0656 C8H10NO3+ 1 168.0655 0.5 + 168.0975 C4H14N3O4+ 2 168.0979 -2.4 + 179.0274 C8H7N2OS+ 1 179.0274 0.1 + 182.0812 C9H12NO3+ 1 182.0812 0.09 + 184.0968 C9H14NO3+ 1 184.0968 -0.22 + 185.1002 C10H17OS+ 1 185.0995 3.88 + 196.0426 C9H10NO2S+ 1 196.0427 -0.21 + 197.0495 C9H11NO2S+ 1 197.0505 -4.84 + 214.0532 C9H12NO3S+ 2 214.0532 0.03 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 53.0385 74082.2 57 + 65.0385 53413.2 41 + 67.0542 34791.3 27 + 77.0386 30598.3 23 + 79.0542 49249.1 38 + 80.0495 60457.1 47 + 94.0651 117749 91 + 95.0491 57583.7 44 + 105.0447 36258.6 28 + 106.0525 39457.8 30 + 106.0651 113262.8 88 + 108.0807 25683.8 19 + 108.998 30241.3 23 + 120.0808 67218.6 52 + 121.0886 277464.4 215 + 122.06 42475.4 33 + 122.092 20702.6 16 + 123.0679 24176.9 18 + 124.0757 48928.4 38 + 135.0138 27772.9 21 + 136.0758 24665.4 19 + 138.0914 45831.9 35 + 149.071 439037.8 341 + 152.0706 636564.8 495 + 153.074 53691.1 41 + 166.0862 61286.4 47 + 167.0941 403473.1 313 + 168.0656 32282.6 25 + 168.0975 40797.4 31 + 179.0274 199895.5 155 + 182.0812 36022.6 28 + 184.0968 391091.9 304 + 185.1002 37085.3 28 + 196.0426 322568.8 250 + 197.0495 41286.8 32 + 214.0532 1283976.1 999 +// diff --git a/UoB/MSBNK-UoB-XB000903.txt b/UoB/MSBNK-UoB-XB000903.txt new file mode 100644 index 00000000000..7cd55559f85 --- /dev/null +++ b/UoB/MSBNK-UoB-XB000903.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-UoB-XB000903 +RECORD_TITLE: omeprazole_BTP_M4; LC-ESI-FT; MS2; CE: 25,60,100%; R=17500; [M+H]+ +DATE: 2023.05.03 +AUTHORS: Tara J. Bowen, University of Birmingham +LICENSE: CC BY +PUBLICATION: Bowen, T.J.; Southam, A.D.; Hall, A.R.; Weber, R.J.M.; Lloyd, G.R.; Macdonald, R.; Wilson, A.; Pointon, A.; Viant, M.R. Simultaneously discovering the fate and biochemical effects of xenobiotics through untargeted metabolomics. Nat. Commun. (under review) +COMMENT: CONFIDENCE Probable structure via diagnostic evidence (Level 2b) +COMMENT: INTERNAL_ID 10248 +CH$NAME: omeprazole_BTP_M4 +CH$NAME: Omeprazole Sulfone N-Oxide +CH$NAME: 6-methoxy-2-[(4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium-2-yl)methylsulfonyl]-1H-benzimidazole +CH$COMPOUND_CLASS: N/A; Biotransformation product +CH$FORMULA: C17H19N3O5S +CH$EXACT_MASS: 377.1045 +CH$SMILES: CC1=C[N+](=C(C(=C1OC)C)CS(=O)(=O)C2=NC3=C(N2)C=C(C=C3)OC)[O-] +CH$IUPAC: InChI=1S/C17H19N3O5S/c1-10-8-20(21)15(11(2)16(10)25-4)9-26(22,23)17-18-13-6-5-12(24-3)7-14(13)19-17/h5-8H,9H2,1-4H3,(H,18,19) +CH$LINK: CAS 158812-85-2 +CH$LINK: PUBCHEM CID:21256701 +CH$LINK: INCHIKEY ZBGMHRIYIGAEGJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13633921 +AC$INSTRUMENT: Dionex Ultimate 3000 UHPLC Thermo Scientific; Q Exactive Focus Orbitrap MS Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-FT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 25,60,100% (stepped) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$CHROMATOGRAPHY: COLUMN_NAME Accucore 150 Amide, 2.6um, 2.1x100mm, Thermo Scientific +AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0 min, 99/1 at 1 min, 85:15 at 3 min, 50/50 at 6 min, 5/95 at 9 min, 5/95 at 10 min, 99/1 at 10.5 min, 99/1 at 15 min +AC$CHROMATOGRAPHY: FLOW_RATE 0.5 mL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.010 min +MS$FOCUSED_ION: BASE_PEAK 378.1118 +MS$FOCUSED_ION: PRECURSOR_M/Z 378.1118 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00kb-1910000000-25cb1992285af16add4f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0596 C4H9O2+ 1 89.0597 -0.83 + 94.065 C6H8N+ 1 94.0651 -1.15 + 106.0523 C6H6N2+ 1 106.0525 -2.07 + 149.0709 C8H9N2O+ 2 149.0709 -0.28 + 166.0862 C9H12NO2+ 3 166.0863 -0.49 + 195.1226 C8H19O5+ 1 195.1227 -0.56 + 230.0481 C9H12NO4S+ 2 230.0482 -0.28 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 89.0596 12169.8 162 + 94.065 14400.4 191 + 106.0523 10637.5 141 + 149.0709 74981.7 999 + 166.0862 45873 611 + 195.1226 13805.1 183 + 230.0481 21999.2 293 +// From 88a9d7a22ea228369acf7337b4678f18e068e9cd Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Mon, 5 Jun 2023 15:18:24 +0200 Subject: [PATCH 03/24] Bumped version number to 2023.06.1-SNAPSHOT --- VERSION | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/VERSION b/VERSION index 8a51af3cddc..9cf9a4417a8 100644 --- a/VERSION +++ b/VERSION @@ -1,2 +1,2 @@ -version = 2012.12.1 -timestamp = 2023-02-17T08:43:43+01:00 \ No newline at end of file +version = 2023.06.1-SNAPSHOT +timestamp = 2023-06-05T15:17:12+02:00 From 071f014cb318e3d32b7850741b1f822d6f7d4037 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Thu, 8 Jun 2023 10:30:24 +0200 Subject: [PATCH 04/24] Try to fix conditional usage of MassBank-web branch in validation --- .github/workflows/validate-records.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/validate-records.yml b/.github/workflows/validate-records.yml index 08cc1f90f55..31428263510 100644 --- a/.github/workflows/validate-records.yml +++ b/.github/workflows/validate-records.yml @@ -31,7 +31,7 @@ jobs: path: .scripts/MassBank-web fetch-depth: 1 ref: dev - if: ${{ github.ref != 'ref/heads/main' }} + if: github.ref != 'ref/heads/main' - name: Checkout massbank-web main uses: actions/checkout@v3 @@ -40,7 +40,7 @@ jobs: path: .scripts/MassBank-web fetch-depth: 1 ref: main - if: ${{ github.ref == 'ref/heads/main' }} + if: github.ref == 'ref/heads/main' - name: Build with Maven run: mvn -q -f .scripts/MassBank-web/MassBank-Project/MassBank-lib/pom.xml package From 284d9f260b36ee7a4c27e6db79f9082dde9567ab Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Thu, 8 Jun 2023 10:52:07 +0200 Subject: [PATCH 05/24] One more try to fix conditional usage of MassBank-web branch in validation --- .github/workflows/validate-records.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/validate-records.yml b/.github/workflows/validate-records.yml index 31428263510..da2d05259d5 100644 --- a/.github/workflows/validate-records.yml +++ b/.github/workflows/validate-records.yml @@ -31,7 +31,7 @@ jobs: path: .scripts/MassBank-web fetch-depth: 1 ref: dev - if: github.ref != 'ref/heads/main' + if: github.ref != 'refs/heads/main' - name: Checkout massbank-web main uses: actions/checkout@v3 @@ -40,7 +40,7 @@ jobs: path: .scripts/MassBank-web fetch-depth: 1 ref: main - if: github.ref == 'ref/heads/main' + if: github.ref == 'refs/heads/main' - name: Build with Maven run: mvn -q -f .scripts/MassBank-web/MassBank-Project/MassBank-lib/pom.xml package From 31556ee24bc2949331f8ba7f9fc8b6932004c27a Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Thu, 8 Jun 2023 10:57:57 +0200 Subject: [PATCH 06/24] One more try to fix conditional usage of MassBank-web branch in validation --- .github/workflows/validate-records.yml | 2 ++ 1 file changed, 2 insertions(+) diff --git a/.github/workflows/validate-records.yml b/.github/workflows/validate-records.yml index da2d05259d5..db6e7de104d 100644 --- a/.github/workflows/validate-records.yml +++ b/.github/workflows/validate-records.yml @@ -14,6 +14,8 @@ jobs: runs-on: ubuntu-20.04 steps: + - run: echo ${{github.ref}} + - uses: actions/checkout@v3 - name: Set up JDK 11 uses: actions/setup-java@v3 From 0fef6c07855db4157a68789c1e6f5201c664e958 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Thu, 8 Jun 2023 11:15:55 +0200 Subject: [PATCH 07/24] One more try to fix conditional usage of MassBank-web branch in validation --- .github/workflows/validate-records.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/.github/workflows/validate-records.yml b/.github/workflows/validate-records.yml index db6e7de104d..bb4bec5ff35 100644 --- a/.github/workflows/validate-records.yml +++ b/.github/workflows/validate-records.yml @@ -15,6 +15,7 @@ jobs: steps: - run: echo ${{github.ref}} + - run: echo ${{github.base_ref}} - uses: actions/checkout@v3 - name: Set up JDK 11 From 40f2640bd933f1fee2ef1b36eb317f8a5e46a8ed Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Thu, 8 Jun 2023 11:32:35 +0200 Subject: [PATCH 08/24] One more try to fix conditional usage of MassBank-web branch in validation --- .github/workflows/validate-records.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/validate-records.yml b/.github/workflows/validate-records.yml index bb4bec5ff35..368b2ea9397 100644 --- a/.github/workflows/validate-records.yml +++ b/.github/workflows/validate-records.yml @@ -34,7 +34,7 @@ jobs: path: .scripts/MassBank-web fetch-depth: 1 ref: dev - if: github.ref != 'refs/heads/main' + if: ${{ (github.ref != 'refs/heads/main') && (github.base_ref != 'main') }} - name: Checkout massbank-web main uses: actions/checkout@v3 @@ -43,7 +43,7 @@ jobs: path: .scripts/MassBank-web fetch-depth: 1 ref: main - if: github.ref == 'refs/heads/main' + if: ${{ (github.ref == 'refs/heads/main') || (github.base_ref == 'main') }} - name: Build with Maven run: mvn -q -f .scripts/MassBank-web/MassBank-Project/MassBank-lib/pom.xml package From 519e519cdc7c106ff9bd60600e017ee011866049 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Thu, 8 Jun 2023 11:40:51 +0200 Subject: [PATCH 09/24] Cleanup after fix for conditional usage of MassBank-web branch in validation --- .github/workflows/validate-records.yml | 3 --- 1 file changed, 3 deletions(-) diff --git a/.github/workflows/validate-records.yml b/.github/workflows/validate-records.yml index 368b2ea9397..5e7ad705094 100644 --- a/.github/workflows/validate-records.yml +++ b/.github/workflows/validate-records.yml @@ -14,9 +14,6 @@ jobs: runs-on: ubuntu-20.04 steps: - - run: echo ${{github.ref}} - - run: echo ${{github.base_ref}} - - uses: actions/checkout@v3 - name: Set up JDK 11 uses: actions/setup-java@v3 From 759bf4d7848087492ee32b94b957f14a5bfa1536 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Mon, 12 Jun 2023 10:58:15 +0200 Subject: [PATCH 10/24] Update legacy.blacklist --- legacy.blacklist | 50 ------------------------------------------------ 1 file changed, 50 deletions(-) diff --git a/legacy.blacklist b/legacy.blacklist index 6969827a720..3e9a342f8e6 100644 --- a/legacy.blacklist +++ b/legacy.blacklist @@ -2522,20 +2522,6 @@ Eawag/MSBNK-Eawag-EA285961.txt Eawag/MSBNK-Eawag-EA285962.txt Eawag/MSBNK-Eawag-EA285963.txt Eawag/MSBNK-Eawag-EA285964.txt -Eawag/MSBNK-Eawag-EA295401.txt -Eawag/MSBNK-Eawag-EA295402.txt -Eawag/MSBNK-Eawag-EA295403.txt -Eawag/MSBNK-Eawag-EA295404.txt -Eawag/MSBNK-Eawag-EA295405.txt -Eawag/MSBNK-Eawag-EA295406.txt -Eawag/MSBNK-Eawag-EA295407.txt -Eawag/MSBNK-Eawag-EA295408.txt -Eawag/MSBNK-Eawag-EA295409.txt -Eawag/MSBNK-Eawag-EA295410.txt -Eawag/MSBNK-Eawag-EA295411.txt -Eawag/MSBNK-Eawag-EA295412.txt -Eawag/MSBNK-Eawag-EA295413.txt -Eawag/MSBNK-Eawag-EA295414.txt Eawag/MSBNK-Eawag-EA298651.txt Eawag/MSBNK-Eawag-EA298652.txt Eawag/MSBNK-Eawag-EA298653.txt @@ -2712,7 +2698,6 @@ Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP000524.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP000527.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP000528.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP000529.txt -Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP000536.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP000554.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP000555.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP000556.txt @@ -3203,7 +3188,6 @@ Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP004044.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP004045.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP004099.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP004103.txt -Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP004107.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP004110.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP004114.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP004121.txt @@ -3451,7 +3435,6 @@ Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP005652.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP005656.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP005701.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP005721.txt -Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP005725.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP005729.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP005733.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP005734.txt @@ -3658,7 +3641,6 @@ Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP007204.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP007207.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP007210.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP007236.txt -Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP007237.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP007238.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP007239.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP007241.txt @@ -4301,7 +4283,6 @@ Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP010369.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP010370.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP010373.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP010386.txt -Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP010387.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP010388.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP010426.txt Fac_Eng_Univ_Tokyo/MSBNK-Fac_Eng_Univ_Tokyo-JP010445.txt @@ -5290,11 +5271,6 @@ Keio_Univ/MSBNK-Keio_Univ-KO000496.txt Keio_Univ/MSBNK-Keio_Univ-KO000497.txt Keio_Univ/MSBNK-Keio_Univ-KO000498.txt Keio_Univ/MSBNK-Keio_Univ-KO000499.txt -Keio_Univ/MSBNK-Keio_Univ-KO000510.txt -Keio_Univ/MSBNK-Keio_Univ-KO000511.txt -Keio_Univ/MSBNK-Keio_Univ-KO000512.txt -Keio_Univ/MSBNK-Keio_Univ-KO000513.txt -Keio_Univ/MSBNK-Keio_Univ-KO000514.txt Keio_Univ/MSBNK-Keio_Univ-KO000520.txt Keio_Univ/MSBNK-Keio_Univ-KO000521.txt Keio_Univ/MSBNK-Keio_Univ-KO000522.txt @@ -6345,7 +6321,6 @@ Metabolon/MSBNK-Metabolon-MT000031.txt Metabolon/MSBNK-Metabolon-MT000035.txt Metabolon/MSBNK-Metabolon-MT000036.txt Metabolon/MSBNK-Metabolon-MT000040.txt -Metabolon/MSBNK-Metabolon-MT000045.txt Metabolon/MSBNK-Metabolon-MT000048.txt Metabolon/MSBNK-Metabolon-MT000050.txt Metabolon/MSBNK-Metabolon-MT000057.txt @@ -7293,7 +7268,6 @@ Osaka_Univ/MSBNK-Osaka_Univ-OUF00112.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00120.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00123.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00129.txt -Osaka_Univ/MSBNK-Osaka_Univ-OUF00132.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00138.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00142.txt Osaka_Univ/MSBNK-Osaka_Univ-OUF00143.txt @@ -7668,8 +7642,6 @@ RIKEN/MSBNK-RIKEN-PR010119.txt RIKEN/MSBNK-RIKEN-PR010120.txt RIKEN/MSBNK-RIKEN-PR010123.txt RIKEN/MSBNK-RIKEN-PR010128.txt -RIKEN/MSBNK-RIKEN-PR010139.txt -RIKEN/MSBNK-RIKEN-PR010140.txt RIKEN/MSBNK-RIKEN-PR010143.txt RIKEN/MSBNK-RIKEN-PR010144.txt RIKEN/MSBNK-RIKEN-PR010145.txt @@ -7878,11 +7850,6 @@ RIKEN/MSBNK-RIKEN-PR040190.txt RIKEN/MSBNK-RIKEN-PR040191.txt RIKEN/MSBNK-RIKEN-PR040192.txt RIKEN/MSBNK-RIKEN-PR040193.txt -RIKEN/MSBNK-RIKEN-PR040210.txt -RIKEN/MSBNK-RIKEN-PR040211.txt -RIKEN/MSBNK-RIKEN-PR040212.txt -RIKEN/MSBNK-RIKEN-PR040213.txt -RIKEN/MSBNK-RIKEN-PR040214.txt RIKEN/MSBNK-RIKEN-PR040215.txt RIKEN/MSBNK-RIKEN-PR040216.txt RIKEN/MSBNK-RIKEN-PR040217.txt @@ -7901,11 +7868,6 @@ RIKEN/MSBNK-RIKEN-PR040229.txt RIKEN/MSBNK-RIKEN-PR040230.txt RIKEN/MSBNK-RIKEN-PR040231.txt RIKEN/MSBNK-RIKEN-PR040232.txt -RIKEN/MSBNK-RIKEN-PR040233.txt -RIKEN/MSBNK-RIKEN-PR040234.txt -RIKEN/MSBNK-RIKEN-PR040235.txt -RIKEN/MSBNK-RIKEN-PR040236.txt -RIKEN/MSBNK-RIKEN-PR040237.txt RIKEN/MSBNK-RIKEN-PR040238.txt RIKEN/MSBNK-RIKEN-PR040239.txt RIKEN/MSBNK-RIKEN-PR040240.txt @@ -7944,7 +7906,6 @@ RIKEN/MSBNK-RIKEN-PR100091.txt RIKEN/MSBNK-RIKEN-PR100092.txt RIKEN/MSBNK-RIKEN-PR100094.txt RIKEN/MSBNK-RIKEN-PR100095.txt -RIKEN/MSBNK-RIKEN-PR100110.txt RIKEN/MSBNK-RIKEN-PR100113.txt RIKEN/MSBNK-RIKEN-PR100114.txt RIKEN/MSBNK-RIKEN-PR100121.txt @@ -8089,7 +8050,6 @@ RIKEN/MSBNK-RIKEN-PR100519.txt RIKEN/MSBNK-RIKEN-PR100524.txt RIKEN/MSBNK-RIKEN-PR100528.txt RIKEN/MSBNK-RIKEN-PR100529.txt -RIKEN/MSBNK-RIKEN-PR100533.txt RIKEN/MSBNK-RIKEN-PR100535.txt RIKEN/MSBNK-RIKEN-PR100539.txt RIKEN/MSBNK-RIKEN-PR100541.txt @@ -8385,11 +8345,6 @@ Univ_Connecticut/MSBNK-Univ_Connecticut-CO000457.txt Univ_Connecticut/MSBNK-Univ_Connecticut-CO000458.txt Univ_Connecticut/MSBNK-Univ_Connecticut-CO000459.txt Univ_Connecticut/MSBNK-Univ_Connecticut-CO000460.txt -Univ_Connecticut/MSBNK-Univ_Connecticut-CO000466.txt -Univ_Connecticut/MSBNK-Univ_Connecticut-CO000467.txt -Univ_Connecticut/MSBNK-Univ_Connecticut-CO000468.txt -Univ_Connecticut/MSBNK-Univ_Connecticut-CO000469.txt -Univ_Connecticut/MSBNK-Univ_Connecticut-CO000470.txt Univ_Connecticut/MSBNK-Univ_Connecticut-CO000491.txt Univ_Connecticut/MSBNK-Univ_Connecticut-CO000492.txt Univ_Connecticut/MSBNK-Univ_Connecticut-CO000493.txt @@ -8541,11 +8496,6 @@ Waters/MSBNK-Waters-WA000029.txt Waters/MSBNK-Waters-WA000030.txt Waters/MSBNK-Waters-WA000031.txt Waters/MSBNK-Waters-WA000032.txt -Waters/MSBNK-Waters-WA000081.txt -Waters/MSBNK-Waters-WA000082.txt -Waters/MSBNK-Waters-WA000083.txt -Waters/MSBNK-Waters-WA000084.txt -Waters/MSBNK-Waters-WA000085.txt Waters/MSBNK-Waters-WA000090.txt Waters/MSBNK-Waters-WA000091.txt Waters/MSBNK-Waters-WA000092.txt From 929b18937ec46f06dfc5c1e4abfeb533257710eb Mon Sep 17 00:00:00 2001 From: Tobias Schulze Date: Tue, 25 Jul 2023 16:35:33 +0200 Subject: [PATCH 11/24] Update UFZ entry --- List_of_Contributors_Prefixes_and_Projects.md | 108 +++++++++--------- 1 file changed, 54 insertions(+), 54 deletions(-) diff --git a/List_of_Contributors_Prefixes_and_Projects.md b/List_of_Contributors_Prefixes_and_Projects.md index dda2f4e9d4c..e87f9fe3377 100644 --- a/List_of_Contributors_Prefixes_and_Projects.md +++ b/List_of_Contributors_Prefixes_and_Projects.md @@ -1,54 +1,54 @@ -| Database | Research Group / Research Project | Country | Prefix of ID | Project Tag | -|---------------------------|-------------------------------------------------------------------------|-----------------|----------------|----------------------------| -| ACES_SU | University of Stockholm - Environmental Sciences | Sweden | AS | | -| AGILENT | Agilent Technologies | USA | AG | | -| AAFC | Agriculture and Agri-Food Canada | Canada | AC | | -| Antwerp_Univ | University of Antwerp - Toxicology Center | Belgium | AN | HBM4EU | -| Athens_Univ | University of Athens - Analytical Chemistry | Greece | AU | | -| BfG | BfG, Federal Institute of Hydrology, Koblenz | Germany | BFG | | -| BGC_Munich | BGC, Helmholtz-Zentrum Muenchen | Germany | RP | | -| Boise_State_Univ | Boise State University | USA | BSU | | -| BS | Plant Biology, The Noble Foundation | | BS | | -| CASMI2012 | CASMI 2012 Contest | | SMI | | -| CASMI2016 | CASMI 2016 Contest | | SM | | -| Chubu_Univ | College of Life and Health Sciences Chubu University | Japan | UT | | -| Eawag | Eawag - Swiss Federal Institute of Aquatic Science and Technology | Switzerland | EA, EQ | SOLUTIONS | -| Eawag_Additional_Specs | Eawag - Swiss Federal Institute of Aquatic Science and Technology | Switzerland | ET, ETS | | -| ENTACT_AGILENT | ENTACT_AGILENT - U.S. Environmental Protection Agency | USA | EPA | | -| Env_Anal_Chem_U_Tuebingen | Environmental Analytical Chemistry, University of Tuebingen | Germany | TUE | | -| Fac_Eng_Univ_Tokyo | Faculty of Engineering, The University of Tokyo | Japan | JP | | -| Fiocruz | Oswaldo Cruz Foundation, Minas Gerais | Brazil | FIO | | -| Fukuyama_Univ | Fukuyama University | Japan | FU | | -| GL_Sciences_Inc | GL Sciences Inc. | Japan | GLS | | -| HBM4EU | HBM4EU - Science and policy for a healthy future | Europe | HB | HBM4EU | -| IPB_Halle | Leibniz Institute for Plant Biochemistry Halle | Germany | PB, PN | | -| ISAS_Dortmund | Leibniz Institut für Analytische Wissenschaften - ISAS - e.V. | Germany | IA | | -| JEOL_Ltd | JEOL Ltd. | Japan | JEL | | -| Kazusa | Kazusa DNA Res. Inst. | Japan | KZ | | -| Keio_Univ | Keio University | Japan | KO | | -| KWR | KWR watercycle research institute | The Netherlands | KW | | -| Kyoto_Univ | Kyoto University | Japan | CA | | -| LCSB | University of Luxembourg - Environmental Cheminformatics | Luxembourg | LU, LH, LI, LW | | -| Literature_Specs | Literature Spectra from different sources | | LIT | | -| MetaboLights | Mass spectra from MetaboLights | | ML | | -| Metabolon | Metabolon, Inc. | USA | MT | | -| MPI_for_Chemical_Ecology | Max Planck Institute for Chemical Ecology | Germany | CE | | -| MSSJ | Mass Spectrometry Society of Japan | Japan | MSJ | | -| NAIST | Grad Sch Info Sci, NAIST | Japan | KNA | | -| NaToxAq | NaToxAq, Natural Toxins and Drinking Water Quality - From Source to Tap | | NA | NATOXAQ | -| Nihon_Univ | College of Humanities and Sciences Nihon University | Japan | NU | | -| Osaka_MCHRI | Osaka Medical Center for MCH | Japan | MCH | | -| Osaka_Univ | Grad.Sch.Eng., Osaka Univ. | Japan | OUF | | -| PFOS_research_group | PFOS research group | Japan | FFF | | -| RIKEN | RIKEN Plant Science Center | Japan | PR | | -| RIKEN_IMS | RIKEN Center for Integrative Medical Sciences | Japan | LQA, LQB | | -| RIKEN_NPDepo | RIKEN Center for Sustainable Resource Science | Japan | NGA, CB | | -| RIKEN_ReSpect | RIKEN Plant Science Center | Japan | PT, PS, PM | | -| Tottori_Univ | Tottori University | Japan | TT | | -| UFZ | Helmholtz Centre for Environmental Research - UFZ | Germany | UF, UA, UN, UP | SOLUTIONS, NATOXAQ, HBM4EU | -| Univ_Connecticut | University of Connecticut | USA | CO | | -| Univ_Toyama | University of Toyama | Japan | TY | | -| UOEH | University of Occupational and Environmental Health | Japan | UO | | -| UPAO | Universidad Privada Antenor Orrego | Peru | UPA | | -| Washington_State_Univ | Washington State University | USA | BML | | -| Waters | Nihon Waters K.K. | Japan | WA | | +| Database | Research Group / Research Project | Country | Prefix of ID | Project Tag | +|---------------------------|-------------------------------------------------------------------------|-----------------|------------------|----------------------------| +| ACES_SU | University of Stockholm - Environmental Sciences | Sweden | AS | | +| AGILENT | Agilent Technologies | USA | AG | | +| AAFC | Agriculture and Agri-Food Canada | Canada | AC | | +| Antwerp_Univ | University of Antwerp - Toxicology Center | Belgium | AN | HBM4EU | +| Athens_Univ | University of Athens - Analytical Chemistry | Greece | AU | | +| BfG | BfG, Federal Institute of Hydrology, Koblenz | Germany | BFG | | +| BGC_Munich | BGC, Helmholtz-Zentrum Muenchen | Germany | RP | | +| Boise_State_Univ | Boise State University | USA | BSU | | +| BS | Plant Biology, The Noble Foundation | | BS | | +| CASMI2012 | CASMI 2012 Contest | | SMI | | +| CASMI2016 | CASMI 2016 Contest | | SM | | +| Chubu_Univ | College of Life and Health Sciences Chubu University | Japan | UT | | +| Eawag | Eawag - Swiss Federal Institute of Aquatic Science and Technology | Switzerland | EA, EQ | SOLUTIONS | +| Eawag_Additional_Specs | Eawag - Swiss Federal Institute of Aquatic Science and Technology | Switzerland | ET, ETS | | +| ENTACT_AGILENT | ENTACT_AGILENT - U.S. Environmental Protection Agency | USA | EPA | | +| Env_Anal_Chem_U_Tuebingen | Environmental Analytical Chemistry, University of Tuebingen | Germany | TUE | | +| Fac_Eng_Univ_Tokyo | Faculty of Engineering, The University of Tokyo | Japan | JP | | +| Fiocruz | Oswaldo Cruz Foundation, Minas Gerais | Brazil | FIO | | +| Fukuyama_Univ | Fukuyama University | Japan | FU | | +| GL_Sciences_Inc | GL Sciences Inc. | Japan | GLS | | +| HBM4EU | HBM4EU - Science and policy for a healthy future | Europe | HB | HBM4EU | +| IPB_Halle | Leibniz Institute for Plant Biochemistry Halle | Germany | PB, PN | | +| ISAS_Dortmund | Leibniz Institut für Analytische Wissenschaften - ISAS - e.V. | Germany | IA | | +| JEOL_Ltd | JEOL Ltd. | Japan | JEL | | +| Kazusa | Kazusa DNA Res. Inst. | Japan | KZ | | +| Keio_Univ | Keio University | Japan | KO | | +| KWR | KWR watercycle research institute | The Netherlands | KW | | +| Kyoto_Univ | Kyoto University | Japan | CA | | +| LCSB | University of Luxembourg - Environmental Cheminformatics | Luxembourg | LU, LH, LI, LW | | +| Literature_Specs | Literature Spectra from different sources | | LIT | | +| MetaboLights | Mass spectra from MetaboLights | | ML | | +| Metabolon | Metabolon, Inc. | USA | MT | | +| MPI_for_Chemical_Ecology | Max Planck Institute for Chemical Ecology | Germany | CE | | +| MSSJ | Mass Spectrometry Society of Japan | Japan | MSJ | | +| NAIST | Grad Sch Info Sci, NAIST | Japan | KNA | | +| NaToxAq | NaToxAq, Natural Toxins and Drinking Water Quality - From Source to Tap | | NA | NATOXAQ | +| Nihon_Univ | College of Humanities and Sciences Nihon University | Japan | NU | | +| Osaka_MCHRI | Osaka Medical Center for MCH | Japan | MCH | | +| Osaka_Univ | Grad.Sch.Eng., Osaka Univ. | Japan | OUF | | +| PFOS_research_group | PFOS research group | Japan | FFF | | +| RIKEN | RIKEN Plant Science Center | Japan | PR | | +| RIKEN_IMS | RIKEN Center for Integrative Medical Sciences | Japan | LQA, LQB | | +| RIKEN_NPDepo | RIKEN Center for Sustainable Resource Science | Japan | NGA, CB | | +| RIKEN_ReSpect | RIKEN Plant Science Center | Japan | PT, PS, PM | | +| Tottori_Univ | Tottori University | Japan | TT | | +| UFZ | Helmholtz Centre for Environmental Research - UFZ | Germany | UF, UA, UP, WANA | SOLUTIONS, NATOXAQ, HBM4EU | +| Univ_Connecticut | University of Connecticut | USA | CO | | +| Univ_Toyama | University of Toyama | Japan | TY | | +| UOEH | University of Occupational and Environmental Health | Japan | UO | | +| UPAO | Universidad Privada Antenor Orrego | Peru | UPA | | +| Washington_State_Univ | Washington State University | USA | BML | | +| Waters | Nihon Waters K.K. | Japan | WA | | From 2303ddb2913d0e322686c5338eb4e9796081eb9d Mon Sep 17 00:00:00 2001 From: Michele Stravs Date: Wed, 9 Aug 2023 15:28:30 +0200 Subject: [PATCH 12/24] Added new Eawag records --- Eawag/MSBNK-Eawag-EQ01034501.txt | 67 +++++++++++++++ Eawag/MSBNK-Eawag-EQ01034502.txt | 63 ++++++++++++++ Eawag/MSBNK-Eawag-EQ01034503.txt | 59 +++++++++++++ Eawag/MSBNK-Eawag-EQ01034504.txt | 53 ++++++++++++ Eawag/MSBNK-Eawag-EQ01034505.txt | 53 ++++++++++++ Eawag/MSBNK-Eawag-EQ01094101.txt | 54 ++++++++++++ Eawag/MSBNK-Eawag-EQ01094102.txt | 82 ++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094103.txt | 106 ++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094104.txt | 120 +++++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094105.txt | 128 +++++++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094106.txt | 124 ++++++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094107.txt | 132 +++++++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094108.txt | 126 ++++++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094109.txt | 124 ++++++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094151.txt | 46 +++++++++++ Eawag/MSBNK-Eawag-EQ01094152.txt | 50 +++++++++++ Eawag/MSBNK-Eawag-EQ01094153.txt | 72 ++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094154.txt | 68 +++++++++++++++ Eawag/MSBNK-Eawag-EQ01094155.txt | 64 +++++++++++++++ Eawag/MSBNK-Eawag-EQ01094301.txt | 51 ++++++++++++ Eawag/MSBNK-Eawag-EQ01094302.txt | 87 ++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094303.txt | 97 ++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094304.txt | 87 ++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094305.txt | 95 +++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094306.txt | 99 ++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094307.txt | 103 +++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094308.txt | 107 ++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094309.txt | 109 ++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094351.txt | 47 +++++++++++ Eawag/MSBNK-Eawag-EQ01094352.txt | 61 ++++++++++++++ Eawag/MSBNK-Eawag-EQ01094353.txt | 93 +++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094354.txt | 109 ++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094355.txt | 109 ++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094356.txt | 85 +++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094357.txt | 71 ++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094410.txt | 55 +++++++++++++ Eawag/MSBNK-Eawag-EQ01094411.txt | 73 ++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094412.txt | 83 +++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094413.txt | 101 +++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094414.txt | 109 ++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094415.txt | 107 ++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094416.txt | 123 +++++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094417.txt | 127 ++++++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094418.txt | 111 +++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094460.txt | 47 +++++++++++ Eawag/MSBNK-Eawag-EQ01094461.txt | 55 +++++++++++++ Eawag/MSBNK-Eawag-EQ01094462.txt | 79 ++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094463.txt | 85 +++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094464.txt | 81 ++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094465.txt | 71 ++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094466.txt | 63 ++++++++++++++ Eawag/MSBNK-Eawag-EQ01094467.txt | 59 +++++++++++++ Eawag/MSBNK-Eawag-EQ01094501.txt | 47 +++++++++++ Eawag/MSBNK-Eawag-EQ01094502.txt | 63 ++++++++++++++ Eawag/MSBNK-Eawag-EQ01094503.txt | 71 ++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094504.txt | 77 +++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094505.txt | 85 +++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094506.txt | 85 +++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094507.txt | 81 ++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094508.txt | 83 +++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094509.txt | 75 +++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094551.txt | 47 +++++++++++ Eawag/MSBNK-Eawag-EQ01094552.txt | 51 ++++++++++++ Eawag/MSBNK-Eawag-EQ01094553.txt | 69 ++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094554.txt | 73 ++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094555.txt | 75 +++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094556.txt | 77 +++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094557.txt | 67 +++++++++++++++ Eawag/MSBNK-Eawag-EQ01094558.txt | 55 +++++++++++++ Eawag/MSBNK-Eawag-EQ01094559.txt | 53 ++++++++++++ Eawag/MSBNK-Eawag-EQ01094610.txt | 59 +++++++++++++ Eawag/MSBNK-Eawag-EQ01094611.txt | 81 ++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094612.txt | 93 +++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094613.txt | 111 +++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094614.txt | 123 +++++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094615.txt | 125 ++++++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094616.txt | 133 ++++++++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094617.txt | 137 +++++++++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094618.txt | 119 +++++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094660.txt | 47 +++++++++++ Eawag/MSBNK-Eawag-EQ01094661.txt | 59 +++++++++++++ Eawag/MSBNK-Eawag-EQ01094662.txt | 75 +++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094663.txt | 73 ++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094664.txt | 71 ++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094665.txt | 69 ++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094666.txt | 63 ++++++++++++++ Eawag/MSBNK-Eawag-EQ01094667.txt | 61 ++++++++++++++ Eawag/MSBNK-Eawag-EQ01094668.txt | 55 +++++++++++++ Eawag/MSBNK-Eawag-EQ01094701.txt | 59 +++++++++++++ Eawag/MSBNK-Eawag-EQ01094702.txt | 87 ++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094703.txt | 99 ++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094704.txt | 129 +++++++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094705.txt | 137 +++++++++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094706.txt | 137 +++++++++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094707.txt | 125 ++++++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094751.txt | 49 +++++++++++ Eawag/MSBNK-Eawag-EQ01094752.txt | 55 +++++++++++++ Eawag/MSBNK-Eawag-EQ01094753.txt | 59 +++++++++++++ Eawag/MSBNK-Eawag-EQ01094754.txt | 57 +++++++++++++ Eawag/MSBNK-Eawag-EQ01094755.txt | 57 +++++++++++++ Eawag/MSBNK-Eawag-EQ01094756.txt | 53 ++++++++++++ Eawag/MSBNK-Eawag-EQ01094757.txt | 51 ++++++++++++ Eawag/MSBNK-Eawag-EQ01094758.txt | 49 +++++++++++ Eawag/MSBNK-Eawag-EQ01094759.txt | 47 +++++++++++ Eawag/MSBNK-Eawag-EQ01094901.txt | 80 ++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094902.txt | 112 +++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094903.txt | 114 +++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094904.txt | 106 ++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094905.txt | 94 +++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01094906.txt | 84 +++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01141601.txt | 47 +++++++++++ Eawag/MSBNK-Eawag-EQ01141602.txt | 51 ++++++++++++ Eawag/MSBNK-Eawag-EQ01141603.txt | 59 +++++++++++++ Eawag/MSBNK-Eawag-EQ01141604.txt | 59 +++++++++++++ Eawag/MSBNK-Eawag-EQ01141605.txt | 65 +++++++++++++++ Eawag/MSBNK-Eawag-EQ01141606.txt | 65 +++++++++++++++ Eawag/MSBNK-Eawag-EQ01141607.txt | 63 ++++++++++++++ Eawag/MSBNK-Eawag-EQ01141608.txt | 55 +++++++++++++ Eawag/MSBNK-Eawag-EQ01141609.txt | 47 +++++++++++ Eawag/MSBNK-Eawag-EQ01141901.txt | 84 +++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01141902.txt | 110 +++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01141903.txt | 110 +++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01141904.txt | 98 ++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01141905.txt | 98 ++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01141906.txt | 76 +++++++++++++++++ Eawag/MSBNK-Eawag-EQ01141907.txt | 70 ++++++++++++++++ Eawag/MSBNK-Eawag-EQ01141951.txt | 72 ++++++++++++++++ Eawag/MSBNK-Eawag-EQ01141952.txt | 80 ++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01141953.txt | 68 +++++++++++++++ Eawag/MSBNK-Eawag-EQ01141954.txt | 68 +++++++++++++++ Eawag/MSBNK-Eawag-EQ01141955.txt | 62 ++++++++++++++ Eawag/MSBNK-Eawag-EQ01141956.txt | 58 +++++++++++++ Eawag/MSBNK-Eawag-EQ01141957.txt | 52 ++++++++++++ Eawag/MSBNK-Eawag-EQ01142001.txt | 50 +++++++++++ Eawag/MSBNK-Eawag-EQ01142002.txt | 56 +++++++++++++ Eawag/MSBNK-Eawag-EQ01142003.txt | 62 ++++++++++++++ Eawag/MSBNK-Eawag-EQ01142004.txt | 66 +++++++++++++++ Eawag/MSBNK-Eawag-EQ01142005.txt | 70 ++++++++++++++++ Eawag/MSBNK-Eawag-EQ01142006.txt | 84 +++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01142007.txt | 86 +++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01142008.txt | 92 +++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01142009.txt | 88 ++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01142101.txt | 56 +++++++++++++ Eawag/MSBNK-Eawag-EQ01142102.txt | 56 +++++++++++++ Eawag/MSBNK-Eawag-EQ01142103.txt | 58 +++++++++++++ Eawag/MSBNK-Eawag-EQ01142104.txt | 64 +++++++++++++++ Eawag/MSBNK-Eawag-EQ01142105.txt | 64 +++++++++++++++ Eawag/MSBNK-Eawag-EQ01142106.txt | 62 ++++++++++++++ Eawag/MSBNK-Eawag-EQ01142107.txt | 58 +++++++++++++ Eawag/MSBNK-Eawag-EQ01142108.txt | 52 ++++++++++++ Eawag/MSBNK-Eawag-EQ01142201.txt | 50 +++++++++++ Eawag/MSBNK-Eawag-EQ01142202.txt | 50 +++++++++++ Eawag/MSBNK-Eawag-EQ01142203.txt | 56 +++++++++++++ Eawag/MSBNK-Eawag-EQ01142204.txt | 66 +++++++++++++++ Eawag/MSBNK-Eawag-EQ01142205.txt | 82 ++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01142206.txt | 84 +++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01142207.txt | 94 +++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01142208.txt | 82 ++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01142209.txt | 70 ++++++++++++++++ Eawag/MSBNK-Eawag-EQ01142401.txt | 48 +++++++++++ Eawag/MSBNK-Eawag-EQ01142402.txt | 50 +++++++++++ Eawag/MSBNK-Eawag-EQ01142403.txt | 50 +++++++++++ Eawag/MSBNK-Eawag-EQ01142404.txt | 56 +++++++++++++ Eawag/MSBNK-Eawag-EQ01142405.txt | 58 +++++++++++++ Eawag/MSBNK-Eawag-EQ01142406.txt | 60 ++++++++++++++ Eawag/MSBNK-Eawag-EQ01142407.txt | 72 ++++++++++++++++ Eawag/MSBNK-Eawag-EQ01142408.txt | 76 +++++++++++++++++ Eawag/MSBNK-Eawag-EQ01142409.txt | 72 ++++++++++++++++ Eawag/MSBNK-Eawag-EQ01142501.txt | 48 +++++++++++ Eawag/MSBNK-Eawag-EQ01142502.txt | 50 +++++++++++ Eawag/MSBNK-Eawag-EQ01142503.txt | 54 ++++++++++++ Eawag/MSBNK-Eawag-EQ01142504.txt | 58 +++++++++++++ Eawag/MSBNK-Eawag-EQ01142505.txt | 64 +++++++++++++++ Eawag/MSBNK-Eawag-EQ01142506.txt | 66 +++++++++++++++ Eawag/MSBNK-Eawag-EQ01142507.txt | 76 +++++++++++++++++ Eawag/MSBNK-Eawag-EQ01142508.txt | 74 +++++++++++++++++ Eawag/MSBNK-Eawag-EQ01142509.txt | 72 ++++++++++++++++ Eawag/MSBNK-Eawag-EQ01142701.txt | 92 +++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01142702.txt | 114 +++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01142703.txt | 92 +++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01142704.txt | 88 ++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01142705.txt | 76 +++++++++++++++++ Eawag/MSBNK-Eawag-EQ01142706.txt | 74 +++++++++++++++++ Eawag/MSBNK-Eawag-EQ01143001.txt | 45 ++++++++++ Eawag/MSBNK-Eawag-EQ01143002.txt | 51 ++++++++++++ Eawag/MSBNK-Eawag-EQ01143003.txt | 61 ++++++++++++++ Eawag/MSBNK-Eawag-EQ01143004.txt | 77 +++++++++++++++++ Eawag/MSBNK-Eawag-EQ01143005.txt | 101 +++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01143006.txt | 107 ++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01143007.txt | 93 +++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01143008.txt | 85 +++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01143009.txt | 75 +++++++++++++++++ Eawag/MSBNK-Eawag-EQ01143051.txt | 43 ++++++++++ Eawag/MSBNK-Eawag-EQ01143052.txt | 53 ++++++++++++ Eawag/MSBNK-Eawag-EQ01143053.txt | 89 ++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01143054.txt | 105 +++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01143055.txt | 103 +++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01143056.txt | 93 +++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01143057.txt | 71 ++++++++++++++++ Eawag/MSBNK-Eawag-EQ01143058.txt | 63 ++++++++++++++ Eawag/MSBNK-Eawag-EQ01143059.txt | 55 +++++++++++++ Eawag/MSBNK-Eawag-EQ01143101.txt | 41 +++++++++ Eawag/MSBNK-Eawag-EQ01143102.txt | 51 ++++++++++++ Eawag/MSBNK-Eawag-EQ01143103.txt | 85 +++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01143104.txt | 101 +++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01143105.txt | 115 ++++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01143106.txt | 111 +++++++++++++++++++++++++ Eawag/MSBNK-Eawag-EQ01143107.txt | 107 ++++++++++++++++++++++++ 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2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10345 +CH$NAME: Triethylene Glycol Monododecyl Ether +CH$NAME: 2-[2-(2-dodecoxyethoxy)ethoxy]ethanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H38O4 +CH$EXACT_MASS: 318.2770 +CH$SMILES: CCCCCCCCCCCCOCCOCCOCCO +CH$IUPAC: InChI=1S/C18H38O4/c1-2-3-4-5-6-7-8-9-10-11-13-20-15-17-22-18-16-21-14-12-19/h19H,2-18H2,1H3 +CH$LINK: CAS 3055-94-5 +CH$LINK: PUBCHEM CID:76458 +CH$LINK: INCHIKEY FKMHSNTVILORFA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 68930 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-347 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.060 min +MS$FOCUSED_ION: BASE_PEAK 319.284 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.2843 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0udi-4900000000-0701fa16218319d74cc9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.33 + 71.0855 C5H11+ 1 71.0855 0.2 + 73.0647 C4H9O+ 1 73.0648 -0.94 + 85.1012 C6H13+ 1 85.1012 0.15 + 89.0597 C4H9O2+ 1 89.0597 -0.38 + 97.1009 C7H13+ 1 97.1012 -2.78 + 99.117 C7H15+ 1 99.1168 2.09 + 107.0703 C4H11O3+ 1 107.0703 0.29 + 111.1169 C8H15+ 1 111.1168 0.48 + 113.1324 C8H17+ 1 113.1325 -0.87 + 133.0859 C6H13O3+ 1 133.0859 -0.23 + 151.0964 C6H15O4+ 1 151.0965 -0.31 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 57.0699 15497807 56 + 71.0855 21561236 78 + 73.0647 3560793.2 12 + 85.1012 19183734 69 + 89.0597 117945736 430 + 97.1009 3866565.2 14 + 99.117 4987824 18 + 107.0703 7833401 28 + 111.1169 2464182.8 8 + 113.1324 4907113 17 + 133.0859 76904160 280 + 151.0964 273890304 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01034502.txt b/Eawag/MSBNK-Eawag-EQ01034502.txt new file mode 100644 index 00000000000..aa7241dae63 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01034502.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01034502 +RECORD_TITLE: Triethylene Glycol Monododecyl Ether; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10345 +CH$NAME: Triethylene Glycol Monododecyl Ether +CH$NAME: 2-[2-(2-dodecoxyethoxy)ethoxy]ethanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H38O4 +CH$EXACT_MASS: 318.2770 +CH$SMILES: CCCCCCCCCCCCOCCOCCOCCO +CH$IUPAC: InChI=1S/C18H38O4/c1-2-3-4-5-6-7-8-9-10-11-13-20-15-17-22-18-16-21-14-12-19/h19H,2-18H2,1H3 +CH$LINK: CAS 3055-94-5 +CH$LINK: PUBCHEM CID:76458 +CH$LINK: INCHIKEY FKMHSNTVILORFA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 68930 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-347 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.060 min +MS$FOCUSED_ION: BASE_PEAK 319.284 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.2843 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-000i-9200000000-cc826876131a6d2fa05d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.2 + 71.0855 C5H11+ 1 71.0855 -0.02 + 73.0649 C4H9O+ 1 73.0648 1.47 + 85.1012 C6H13+ 1 85.1012 -0.03 + 89.0597 C4H9O2+ 1 89.0597 -0.55 + 97.101 C7H13+ 1 97.1012 -1.91 + 99.1165 C7H15+ 1 99.1168 -2.91 + 107.0702 C4H11O3+ 1 107.0703 -0.7 + 133.086 C6H13O3+ 1 133.0859 0.23 + 151.0964 C6H15O4+ 1 151.0965 -0.61 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 57.0699 69271624 323 + 71.0855 55501020 258 + 73.0649 3588001.8 16 + 85.1012 41888816 195 + 89.0597 214079376 999 + 97.101 4109387 19 + 99.1165 4753469.5 22 + 107.0702 9403467 43 + 133.086 33908216 158 + 151.0964 51034888 238 +// diff --git a/Eawag/MSBNK-Eawag-EQ01034503.txt b/Eawag/MSBNK-Eawag-EQ01034503.txt new file mode 100644 index 00000000000..8b96bd2f009 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01034503.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01034503 +RECORD_TITLE: Triethylene Glycol Monododecyl Ether; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10345 +CH$NAME: Triethylene Glycol Monododecyl Ether +CH$NAME: 2-[2-(2-dodecoxyethoxy)ethoxy]ethanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H38O4 +CH$EXACT_MASS: 318.2770 +CH$SMILES: CCCCCCCCCCCCOCCOCCOCCO +CH$IUPAC: InChI=1S/C18H38O4/c1-2-3-4-5-6-7-8-9-10-11-13-20-15-17-22-18-16-21-14-12-19/h19H,2-18H2,1H3 +CH$LINK: CAS 3055-94-5 +CH$LINK: PUBCHEM CID:76458 +CH$LINK: INCHIKEY FKMHSNTVILORFA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 68930 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-347 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.060 min +MS$FOCUSED_ION: BASE_PEAK 319.284 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.2843 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-052r-9000000000-13bf11427c5b89b4701f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.2 + 59.0491 C3H7O+ 1 59.0491 0.11 + 69.07 C5H9+ 1 69.0699 1.19 + 71.0855 C5H11+ 1 71.0855 -0.13 + 85.1011 C6H13+ 1 85.1012 -0.48 + 89.0597 C4H9O2+ 1 89.0597 -0.55 + 133.0861 C6H13O3+ 1 133.0859 1.26 + 151.0965 C6H15O4+ 1 151.0965 -0.21 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 57.0699 89165336 816 + 59.0491 1867448 17 + 69.07 2463841.8 22 + 71.0855 55540492 508 + 85.1011 27068718 247 + 89.0597 109161648 999 + 133.0861 4898294 44 + 151.0965 2186163.5 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ01034504.txt b/Eawag/MSBNK-Eawag-EQ01034504.txt new file mode 100644 index 00000000000..c20a5bf8764 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01034504.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01034504 +RECORD_TITLE: Triethylene Glycol Monododecyl Ether; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10345 +CH$NAME: Triethylene Glycol Monododecyl Ether +CH$NAME: 2-[2-(2-dodecoxyethoxy)ethoxy]ethanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H38O4 +CH$EXACT_MASS: 318.2770 +CH$SMILES: CCCCCCCCCCCCOCCOCCOCCO +CH$IUPAC: InChI=1S/C18H38O4/c1-2-3-4-5-6-7-8-9-10-11-13-20-15-17-22-18-16-21-14-12-19/h19H,2-18H2,1H3 +CH$LINK: CAS 3055-94-5 +CH$LINK: PUBCHEM CID:76458 +CH$LINK: INCHIKEY FKMHSNTVILORFA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 68930 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-347 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.060 min +MS$FOCUSED_ION: BASE_PEAK 319.284 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.2843 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0a4r-9000000000-6a2084f45618ef397598 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.13 + 69.07 C5H9+ 1 69.0699 1.85 + 71.0855 C5H11+ 1 71.0855 -0.23 + 85.1011 C6H13+ 1 85.1012 -0.75 + 89.0597 C4H9O2+ 1 89.0597 -0.47 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 57.0699 102946120 999 + 69.07 3000838.2 29 + 71.0855 35419712 343 + 85.1011 12978827 125 + 89.0597 44921916 435 +// diff --git a/Eawag/MSBNK-Eawag-EQ01034505.txt b/Eawag/MSBNK-Eawag-EQ01034505.txt new file mode 100644 index 00000000000..940e5146dad --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01034505.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01034505 +RECORD_TITLE: Triethylene Glycol Monododecyl Ether; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10345 +CH$NAME: Triethylene Glycol Monododecyl Ether +CH$NAME: 2-[2-(2-dodecoxyethoxy)ethoxy]ethanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H38O4 +CH$EXACT_MASS: 318.2770 +CH$SMILES: CCCCCCCCCCCCOCCOCCOCCO +CH$IUPAC: InChI=1S/C18H38O4/c1-2-3-4-5-6-7-8-9-10-11-13-20-15-17-22-18-16-21-14-12-19/h19H,2-18H2,1H3 +CH$LINK: CAS 3055-94-5 +CH$LINK: PUBCHEM CID:76458 +CH$LINK: INCHIKEY FKMHSNTVILORFA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 68930 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-347 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.060 min +MS$FOCUSED_ION: BASE_PEAK 319.284 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.2843 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0a4i-9000000000-869bdf0c63fd2d9b1362 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0544 C4H7+ 1 55.0542 3.81 + 57.0699 C4H9+ 1 57.0699 0 + 71.0856 C5H11+ 1 71.0855 1.05 + 85.1014 C6H13+ 1 85.1012 2.12 + 89.0597 C4H9O2+ 1 89.0597 -0.55 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 55.0544 2775729 38 + 57.0699 71335096 999 + 71.0856 14394335 201 + 85.1014 2619830 36 + 89.0597 11500410 161 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094101.txt b/Eawag/MSBNK-Eawag-EQ01094101.txt new file mode 100644 index 00000000000..a4a325b7525 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094101.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01094101 +RECORD_TITLE: Difethialone; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10941 +CH$NAME: Difethialone +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO2S +CH$EXACT_MASS: 538.0602 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(SC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2 +CH$LINK: CAS 104653-34-1 +CH$LINK: CHEBI 81893 +CH$LINK: PUBCHEM CID:91771 +CH$LINK: INCHIKEY VSVAQRUUFVBBFS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82868 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-571 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.282 min +MS$FOCUSED_ION: BASE_PEAK 541.0654 +MS$FOCUSED_ION: PRECURSOR_M/Z 539.0675 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-000i-0000090000-0125f62fe51fffaac160 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 179.0162 C9H7O2S+ 1 179.0161 0.6 + 205.0315 C11H9O2S+ 1 205.0318 -1.42 + 307.0786 C19H15O2S+ 1 307.0787 -0.41 + 335.0432 C20H16Br+ 1 335.043 0.71 + 539.0671 C31H24BrO2S+ 1 539.0675 -0.76 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 179.0162 99677.4 6 + 205.0315 260440.3 15 + 307.0786 270005.5 16 + 335.0432 883117.7 53 + 539.0671 16503950 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094102.txt b/Eawag/MSBNK-Eawag-EQ01094102.txt new file mode 100644 index 00000000000..7510713fd0e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094102.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ01094102 +RECORD_TITLE: Difethialone; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10941 +CH$NAME: Difethialone +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO2S +CH$EXACT_MASS: 538.0602 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(SC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2 +CH$LINK: CAS 104653-34-1 +CH$LINK: CHEBI 81893 +CH$LINK: PUBCHEM CID:91771 +CH$LINK: INCHIKEY VSVAQRUUFVBBFS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82868 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-571 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.282 min +MS$FOCUSED_ION: BASE_PEAK 541.0654 +MS$FOCUSED_ION: PRECURSOR_M/Z 539.0675 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-000i-0439010000-2b452536af70c8baf9a0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0543 C7H7+ 1 91.0542 1.1 + 117.0701 C9H9+ 1 117.0699 1.62 + 129.0696 C10H9+ 1 129.0699 -2.05 + 165.07 C13H9+ 1 165.0699 0.81 + 178.0778 C14H10+ 1 178.0777 0.49 + 179.0166 C9H7O2S+ 1 179.0161 2.39 + 191.0162 C10H7O2S+ 1 191.0161 0.26 + 203.017 C11H7O2S+ 1 203.0161 4.27 + 205.0318 C11H9O2S+ 1 205.0318 0.29 + 242.9805 C13H8Br+ 1 242.9804 0.28 + 244.9957 C13H10Br+ 1 244.996 -1.24 + 256.1248 C20H16+ 1 256.1247 0.4 + 256.9959 C14H10Br+ 1 256.996 -0.62 + 307.0788 C19H15O2S+ 1 307.0787 0.39 + 335.0432 C20H16Br+ 1 335.043 0.52 + 361.0577 C22H18Br+ 1 361.0586 -2.7 + 435.0048 C23H16BrO2S+ 1 435.0049 -0.11 + 447.006 C24H16BrO2S+ 1 447.0049 2.56 + 539.0675 C31H24BrO2S+ 1 539.0675 0.03 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 91.0543 170298.6 24 + 117.0701 26475.6 3 + 129.0696 92849.8 13 + 165.07 477842.7 67 + 178.0778 1656308.1 233 + 179.0166 137878.2 19 + 191.0162 1591870.9 224 + 203.017 72024.4 10 + 205.0318 949187.1 133 + 242.9805 150748.9 21 + 244.9957 281924.9 39 + 256.1248 1268218 178 + 256.9959 149676.5 21 + 307.0788 1101071.4 155 + 335.0432 7086911.5 999 + 361.0577 55370.3 7 + 435.0048 357305.4 50 + 447.006 73336.5 10 + 539.0675 1016298 143 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094103.txt b/Eawag/MSBNK-Eawag-EQ01094103.txt new file mode 100644 index 00000000000..a7c1dc7a259 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094103.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-Eawag-EQ01094103 +RECORD_TITLE: Difethialone; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10941 +CH$NAME: Difethialone +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO2S +CH$EXACT_MASS: 538.0602 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(SC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2 +CH$LINK: CAS 104653-34-1 +CH$LINK: CHEBI 81893 +CH$LINK: PUBCHEM CID:91771 +CH$LINK: INCHIKEY VSVAQRUUFVBBFS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82868 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-571 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.282 min +MS$FOCUSED_ION: BASE_PEAK 541.0654 +MS$FOCUSED_ION: PRECURSOR_M/Z 539.0675 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0a6u-0960000000-9164f0cd9a5a16858736 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0543 C7H7+ 1 91.0542 0.26 + 103.0543 C8H7+ 1 103.0542 0.92 + 109.011 C6H5S+ 1 109.0106 3.32 + 117.0699 C9H9+ 1 117.0699 0.44 + 123.0264 C7H7S+ 1 123.0263 0.84 + 128.0621 C10H8+ 1 128.0621 0.3 + 129.07 C10H9+ 1 129.0699 0.67 + 135.0263 C8H7S+ 1 135.0263 0.06 + 137.0058 C7H5OS+ 1 137.0056 2.04 + 147.0267 C9H7S+ 1 147.0263 2.72 + 163.0219 C9H7OS+ 1 163.0212 4.32 + 165.0699 C13H9+ 1 165.0699 0.07 + 168.9646 C7H6Br+ 1 168.9647 -0.53 + 171.0808 C12H11O+ 1 171.0804 1.92 + 175.0218 C10H7OS+ 1 175.0212 3.49 + 178.0777 C14H10+ 1 178.0777 0.06 + 179.0162 C9H7O2S+ 1 179.0161 0.26 + 179.0852 C14H11+ 1 179.0855 -1.64 + 191.0161 C10H7O2S+ 1 191.0161 -0.05 + 203.0162 C11H7O2S+ 1 203.0161 0.58 + 205.0317 C11H9O2S+ 1 205.0318 -0.38 + 228.0933 C18H12+ 1 228.0934 -0.34 + 241.1009 C19H13+ 1 241.1012 -1.06 + 242.9805 C13H8Br+ 1 242.9804 0.59 + 244.9962 C13H10Br+ 1 244.996 0.81 + 255.1169 C20H15+ 1 255.1168 0.2 + 256.1246 C20H16+ 1 256.1247 -0.08 + 256.9959 C14H10Br+ 1 256.996 -0.5 + 307.0793 C19H15O2S+ 1 307.0787 1.98 + 335.0433 C20H16Br+ 1 335.043 0.98 + 435.0051 C23H16BrO2S+ 1 435.0049 0.59 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 91.0543 607516 160 + 103.0543 67067.8 17 + 109.011 48414.3 12 + 117.0699 57121 15 + 123.0264 403039.2 106 + 128.0621 23572.1 6 + 129.07 134226.7 35 + 135.0263 35003.6 9 + 137.0058 120086.6 31 + 147.0267 44013.2 11 + 163.0219 107597 28 + 165.0699 1838308.6 485 + 168.9646 33940.4 8 + 171.0808 56148.1 14 + 175.0218 117783.6 31 + 178.0777 3785418.2 999 + 179.0162 107376.8 28 + 179.0852 150306.2 39 + 191.0161 1711646.1 451 + 203.0162 113312.7 29 + 205.0317 525788.9 138 + 228.0933 29399.1 7 + 241.1009 185285.3 48 + 242.9805 627268.6 165 + 244.9962 367855 97 + 255.1169 303950.4 80 + 256.1246 3574403.8 943 + 256.9959 173803 45 + 307.0793 127087.7 33 + 335.0433 691118.4 182 + 435.0051 61592.5 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094104.txt b/Eawag/MSBNK-Eawag-EQ01094104.txt new file mode 100644 index 00000000000..32338cd5a6a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094104.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-Eawag-EQ01094104 +RECORD_TITLE: Difethialone; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10941 +CH$NAME: Difethialone +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO2S +CH$EXACT_MASS: 538.0602 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(SC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2 +CH$LINK: CAS 104653-34-1 +CH$LINK: CHEBI 81893 +CH$LINK: PUBCHEM CID:91771 +CH$LINK: INCHIKEY VSVAQRUUFVBBFS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82868 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-571 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.282 min +MS$FOCUSED_ION: BASE_PEAK 541.0654 +MS$FOCUSED_ION: PRECURSOR_M/Z 539.0675 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0ar3-1950000000-4954f2289455cd0d9cde +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 -0.16 + 103.0542 C8H7+ 1 103.0542 -0.19 + 105.0699 C8H9+ 1 105.0699 0.45 + 109.0106 C6H5S+ 1 109.0106 -0.25 + 115.0544 C9H7+ 1 115.0542 1.21 + 117.0697 C9H9+ 1 117.0699 -1.64 + 123.0263 C7H7S+ 1 123.0263 0.04 + 128.0621 C10H8+ 1 128.0621 0.3 + 129.0699 C10H9+ 1 129.0699 0.55 + 135.0263 C8H7S+ 1 135.0263 0.28 + 137.0057 C7H5OS+ 1 137.0056 1.15 + 137.0418 C8H9S+ 1 137.0419 -1.36 + 141.0699 C11H9+ 1 141.0699 0.04 + 147.0266 C9H7S+ 1 147.0263 2 + 149.0052 C8H5OS+ 1 149.0056 -2.65 + 149.0418 C9H9S+ 1 149.0419 -0.97 + 163.021 C9H7OS+ 1 163.0212 -1.02 + 165.0699 C13H9+ 1 165.0699 -0.02 + 168.9648 C7H6Br+ 1 168.9647 0.29 + 175.0215 C10H7OS+ 1 175.0212 1.49 + 178.0777 C14H10+ 1 178.0777 -0.02 + 179.0166 C9H7O2S+ 1 179.0161 2.47 + 179.0856 C14H11+ 1 179.0855 0.24 + 191.0161 C10H7O2S+ 1 191.0161 -0.05 + 203.0161 C11H7O2S+ 1 203.0161 -0.24 + 204.093 C16H12+ 1 204.0934 -1.68 + 205.0316 C11H9O2S+ 1 205.0318 -0.68 + 215.0855 C17H11+ 1 215.0855 0.07 + 239.086 C19H11+ 1 239.0855 2.15 + 240.0939 C19H12+ 1 240.0934 2.23 + 241.1013 C19H13+ 1 241.1012 0.4 + 242.9803 C13H8Br+ 1 242.9804 -0.35 + 244.9961 C13H10Br+ 1 244.996 0.13 + 253.1016 C20H13+ 1 253.1012 1.74 + 254.1096 C20H14+ 1 254.109 2.47 + 255.1168 C20H15+ 1 255.1168 -0.09 + 256.1246 C20H16+ 1 256.1247 -0.08 + 256.996 C14H10Br+ 1 256.996 -0.15 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 91.0542 1032144 354 + 103.0542 128400.4 44 + 105.0699 39349.8 13 + 109.0106 275155.1 94 + 115.0544 35166.4 12 + 117.0697 47738 16 + 123.0263 720949.4 247 + 128.0621 91955.8 31 + 129.0699 125539.8 43 + 135.0263 118375.2 40 + 137.0057 342950.2 117 + 137.0418 68907.2 23 + 141.0699 84491.8 28 + 147.0266 171326.6 58 + 149.0052 42654.7 14 + 149.0418 16586.3 5 + 163.021 284430 97 + 165.0699 2088098.4 716 + 168.9648 60201.7 20 + 175.0215 88645.4 30 + 178.0777 2911583.2 999 + 179.0166 44698.3 15 + 179.0856 459447.4 157 + 191.0161 702470.9 241 + 203.0161 43214.5 14 + 204.093 34480.3 11 + 205.0316 235732.2 80 + 215.0855 76699.1 26 + 239.086 63376.8 21 + 240.0939 109431.2 37 + 241.1013 867754.8 297 + 242.9803 544046.9 186 + 244.9961 331831.6 113 + 253.1016 51562.4 17 + 254.1096 40541 13 + 255.1168 1401062.4 480 + 256.1246 2057288 705 + 256.996 101760.8 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094105.txt b/Eawag/MSBNK-Eawag-EQ01094105.txt new file mode 100644 index 00000000000..c3fa667a762 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094105.txt @@ -0,0 +1,128 @@ +ACCESSION: MSBNK-Eawag-EQ01094105 +RECORD_TITLE: Difethialone; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10941 +CH$NAME: Difethialone +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO2S +CH$EXACT_MASS: 538.0602 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(SC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2 +CH$LINK: CAS 104653-34-1 +CH$LINK: CHEBI 81893 +CH$LINK: PUBCHEM CID:91771 +CH$LINK: INCHIKEY VSVAQRUUFVBBFS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82868 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-571 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.282 min +MS$FOCUSED_ION: BASE_PEAK 541.0654 +MS$FOCUSED_ION: PRECURSOR_M/Z 539.0675 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-05ox-1950000000-2593879d8327fd24c170 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.22 + 91.0542 C7H7+ 1 91.0542 -0.32 + 103.0542 C8H7+ 1 103.0542 -0.49 + 105.0698 C8H9+ 1 105.0699 -0.93 + 109.0106 C6H5S+ 1 109.0106 -0.39 + 111.0262 C6H7S+ 1 111.0263 -0.82 + 115.0544 C9H7+ 1 115.0542 1.21 + 117.0697 C9H9+ 1 117.0699 -1.84 + 121.0105 C7H5S+ 1 121.0106 -1.01 + 123.0263 C7H7S+ 1 123.0263 -0.33 + 128.0621 C10H8+ 1 128.0621 0.3 + 129.0696 C10H9+ 1 129.0699 -2.17 + 135.0262 C8H7S+ 1 135.0263 -0.96 + 137.0055 C7H5OS+ 1 137.0056 -0.29 + 137.0418 C8H9S+ 1 137.0419 -1.03 + 147.0263 C9H7S+ 1 147.0263 -0.08 + 152.0622 C12H8+ 1 152.0621 1.2 + 154.0772 C12H10+ 1 154.0777 -3.45 + 163.0211 C9H7OS+ 1 163.0212 -0.83 + 164.0624 C13H8+ 1 164.0621 2.29 + 165.0699 C13H9+ 1 165.0699 -0.12 + 166.0776 C13H10+ 1 166.0777 -0.37 + 168.9648 C7H6Br+ 1 168.9647 0.47 + 177.0698 C14H9+ 1 177.0699 -0.47 + 178.0777 C14H10+ 1 178.0777 0.06 + 179.0855 C14H11+ 1 179.0855 -0.1 + 191.016 C10H7O2S+ 1 191.0161 -0.77 + 191.0849 C15H11+ 1 191.0855 -3.5 + 205.0322 C11H9O2S+ 1 205.0318 2 + 215.0862 C17H11+ 1 215.0855 3.19 + 226.0784 C18H10+ 1 226.0777 3.07 + 228.0932 C18H12+ 1 228.0934 -0.68 + 239.0855 C19H11+ 1 239.0855 -0.15 + 240.0935 C19H12+ 1 240.0934 0.57 + 241.1011 C19H13+ 1 241.1012 -0.3 + 242.9804 C13H8Br+ 1 242.9804 -0.1 + 244.996 C13H10Br+ 1 244.996 -0.06 + 252.0943 C20H12+ 1 252.0934 3.85 + 253.1013 C20H13+ 1 253.1012 0.6 + 254.1091 C20H14+ 1 254.109 0.37 + 255.1168 C20H15+ 1 255.1168 -0.03 + 256.1248 C20H16+ 1 256.1247 0.52 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 65.0384 37481 13 + 91.0542 1327152.5 492 + 103.0542 168764.7 62 + 105.0698 51846.3 19 + 109.0106 609409.1 226 + 111.0262 26314.5 9 + 115.0544 93682.9 34 + 117.0697 40568.2 15 + 121.0105 28737.2 10 + 123.0263 576083.4 213 + 128.0621 144670 53 + 129.0696 95535.7 35 + 135.0262 227862.9 84 + 137.0055 398032.3 147 + 137.0418 41801.6 15 + 147.0263 208770.3 77 + 152.0622 20630.1 7 + 154.0772 41536.9 15 + 163.0211 250917.3 93 + 164.0624 35575.1 13 + 165.0699 2233327 829 + 166.0776 54427.2 20 + 168.9648 62763 23 + 177.0698 36363.5 13 + 178.0777 2690169.2 999 + 179.0855 615014.8 228 + 191.016 149911.6 55 + 191.0849 33587.6 12 + 205.0322 54027.8 20 + 215.0862 96071.1 35 + 226.0784 43232.5 16 + 228.0932 65833.5 24 + 239.0855 363335.7 134 + 240.0935 543090.9 201 + 241.1011 1266908.8 470 + 242.9804 506697.2 188 + 244.996 200372.9 74 + 252.0943 29601.5 10 + 253.1013 241160.3 89 + 254.1091 199967.5 74 + 255.1168 1522126.1 565 + 256.1248 372343.8 138 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094106.txt b/Eawag/MSBNK-Eawag-EQ01094106.txt new file mode 100644 index 00000000000..fa74ca83a7e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094106.txt @@ -0,0 +1,124 @@ +ACCESSION: MSBNK-Eawag-EQ01094106 +RECORD_TITLE: Difethialone; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10941 +CH$NAME: Difethialone +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO2S +CH$EXACT_MASS: 538.0602 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(SC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2 +CH$LINK: CAS 104653-34-1 +CH$LINK: CHEBI 81893 +CH$LINK: PUBCHEM CID:91771 +CH$LINK: INCHIKEY VSVAQRUUFVBBFS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82868 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-571 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.282 min +MS$FOCUSED_ION: BASE_PEAK 541.0654 +MS$FOCUSED_ION: PRECURSOR_M/Z 539.0675 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-00mo-1950000000-00412e0697052ec92610 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0387 C5H5+ 1 65.0386 1.18 + 77.0386 C6H5+ 1 77.0386 0.6 + 91.0542 C7H7+ 1 91.0542 -0.07 + 95.0491 C6H7O+ 1 95.0491 -0.83 + 103.0543 C8H7+ 1 103.0542 0.4 + 105.0697 C8H9+ 1 105.0699 -1.66 + 109.0107 C6H5S+ 1 109.0106 0.38 + 115.0542 C9H7+ 1 115.0542 -0.05 + 121.0102 C7H5S+ 1 121.0106 -3.59 + 123.0263 C7H7S+ 1 123.0263 0.41 + 128.0622 C10H8+ 1 128.0621 0.89 + 134.0183 C8H6S+ 1 134.0185 -1.33 + 135.0263 C8H7S+ 1 135.0263 0.06 + 137.0058 C7H5OS+ 1 137.0056 1.49 + 141.0697 C11H9+ 1 141.0699 -1.37 + 147.0263 C9H7S+ 1 147.0263 0.03 + 152.0623 C12H8+ 1 152.0621 1.7 + 153.0701 C12H9+ 1 153.0699 1.4 + 154.0777 C12H10+ 1 154.0777 -0.18 + 163.0213 C9H7OS+ 1 163.0212 0.48 + 164.0624 C13H8+ 1 164.0621 2.2 + 165.0699 C13H9+ 1 165.0699 -0.12 + 168.0568 C12H8O+ 1 168.057 -0.92 + 168.9644 C7H6Br+ 1 168.9647 -2.06 + 176.0622 C14H8+ 1 176.0621 0.91 + 177.0699 C14H9+ 1 177.0699 -0.12 + 178.0777 C14H10+ 1 178.0777 0.15 + 179.0855 C14H11+ 1 179.0855 0.07 + 215.0851 C17H11+ 1 215.0855 -1.92 + 226.0784 C18H10+ 1 226.0777 3 + 228.0935 C18H12+ 1 228.0934 0.86 + 239.0856 C19H11+ 1 239.0855 0.3 + 240.0935 C19H12+ 1 240.0934 0.64 + 241.1012 C19H13+ 1 241.1012 0.08 + 242.9801 C13H8Br+ 1 242.9804 -1.16 + 252.0936 C20H12+ 1 252.0934 1.07 + 253.1012 C20H13+ 1 253.1012 0.11 + 254.109 C20H14+ 1 254.109 0.13 + 255.1169 C20H15+ 1 255.1168 0.38 + 256.1251 C20H16+ 1 256.1247 1.83 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 65.0387 97033.6 40 + 77.0386 23118.5 9 + 91.0542 1473860.2 611 + 95.0491 28522 11 + 103.0543 202635 84 + 105.0697 31325.2 12 + 109.0107 936424.3 388 + 115.0542 120197.7 49 + 121.0102 38755.1 16 + 123.0263 270688.3 112 + 128.0622 189791.8 78 + 134.0183 43543.9 18 + 135.0263 238670.8 99 + 137.0058 295133.8 122 + 141.0697 102676.1 42 + 147.0263 188088.8 78 + 152.0623 116681.2 48 + 153.0701 48068.8 19 + 154.0777 133851.2 55 + 163.0213 154774.5 64 + 164.0624 144244.8 59 + 165.0699 2086229.5 865 + 168.0568 19938.5 8 + 168.9644 36041.9 14 + 176.0622 46413.6 19 + 177.0699 200837.2 83 + 178.0777 2407446.5 999 + 179.0855 452934.5 187 + 215.0851 113299.9 47 + 226.0784 104662.4 43 + 228.0935 103192.2 42 + 239.0856 820159.4 340 + 240.0935 777053.8 322 + 241.1012 1020476.4 423 + 242.9801 284214.8 117 + 252.0936 124571.4 51 + 253.1012 399511 165 + 254.109 431262.5 178 + 255.1169 595823.4 247 + 256.1251 43424.6 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094107.txt b/Eawag/MSBNK-Eawag-EQ01094107.txt new file mode 100644 index 00000000000..2cda85b6392 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094107.txt @@ -0,0 +1,132 @@ +ACCESSION: MSBNK-Eawag-EQ01094107 +RECORD_TITLE: Difethialone; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10941 +CH$NAME: Difethialone +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO2S +CH$EXACT_MASS: 538.0602 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(SC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2 +CH$LINK: CAS 104653-34-1 +CH$LINK: CHEBI 81893 +CH$LINK: PUBCHEM CID:91771 +CH$LINK: INCHIKEY VSVAQRUUFVBBFS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82868 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-571 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.282 min +MS$FOCUSED_ION: BASE_PEAK 541.0654 +MS$FOCUSED_ION: PRECURSOR_M/Z 539.0675 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-00p3-2940000000-eb7eb188dd8c778ad8df +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.46 + 68.9795 C3HS+ 1 68.9793 2.57 + 77.0386 C6H5+ 1 77.0386 0 + 89.0389 C7H5+ 1 89.0386 3.68 + 90.0464 C7H6+ 1 90.0464 -0.12 + 91.0542 C7H7+ 1 91.0542 -0.57 + 95.0491 C6H7O+ 1 95.0491 -0.67 + 102.0466 C8H6+ 1 102.0464 2.17 + 103.0541 C8H7+ 1 103.0542 -1.15 + 109.0106 C6H5S+ 1 109.0106 -0.46 + 115.0542 C9H7+ 1 115.0542 -0.12 + 121.0108 C7H5S+ 1 121.0106 1.45 + 127.0541 C10H7+ 1 127.0542 -1.16 + 128.062 C10H8+ 1 128.0621 -0.06 + 134.0186 C8H6S+ 1 134.0185 0.84 + 135.0266 C8H7S+ 1 135.0263 2.2 + 137.0054 C7H5OS+ 1 137.0056 -1.07 + 139.0541 C11H7+ 1 139.0542 -0.98 + 141.0701 C11H9+ 1 141.0699 1.66 + 147.0265 C9H7S+ 1 147.0263 1.48 + 151.0543 C12H7+ 1 151.0542 0.38 + 152.062 C12H8+ 1 152.0621 -0.21 + 153.0699 C12H9+ 1 153.0699 0.01 + 154.0781 C12H10+ 1 154.0777 2.39 + 163.0539 C13H7+ 1 163.0542 -1.73 + 164.062 C13H8+ 1 164.0621 -0.13 + 165.0698 C13H9+ 1 165.0699 -0.3 + 169.0643 C12H9O+ 1 169.0648 -2.7 + 176.0618 C14H8+ 1 176.0621 -1.25 + 177.0699 C14H9+ 1 177.0699 0.05 + 178.0776 C14H10+ 1 178.0777 -0.45 + 179.0859 C14H11+ 1 179.0855 1.94 + 189.0703 C15H9+ 1 189.0699 2.5 + 202.0774 C16H10+ 1 202.0777 -1.47 + 215.0855 C17H11+ 1 215.0855 0.07 + 226.0773 C18H10+ 1 226.0777 -1.59 + 227.0855 C18H11+ 1 227.0855 -0.29 + 239.0854 C19H11+ 1 239.0855 -0.4 + 240.0937 C19H12+ 1 240.0934 1.4 + 241.1011 C19H13+ 1 241.1012 -0.36 + 242.9802 C13H8Br+ 1 242.9804 -0.6 + 252.0934 C20H12+ 1 252.0934 0.22 + 253.1011 C20H13+ 1 253.1012 -0.25 + 254.1089 C20H14+ 1 254.109 -0.23 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 65.0385 514873.8 324 + 68.9795 42235.5 26 + 77.0386 120236.4 75 + 89.0389 52064.1 32 + 90.0464 31393.6 19 + 91.0542 1445425.1 911 + 95.0491 124700.2 78 + 102.0466 64586.6 40 + 103.0541 132172.4 83 + 109.0106 948063.4 597 + 115.0542 281305 177 + 121.0108 66213.6 41 + 127.0541 33658.4 21 + 128.062 300978.8 189 + 134.0186 67931.2 42 + 135.0266 62745.7 39 + 137.0054 83809.7 52 + 139.0541 81737.6 51 + 141.0701 55500.3 34 + 147.0265 109854.7 69 + 151.0543 53166.9 33 + 152.062 592680.7 373 + 153.0699 241443.2 152 + 154.0781 115057.7 72 + 163.0539 166879.1 105 + 164.062 268631.4 169 + 165.0698 1518116 957 + 169.0643 109982.3 69 + 176.0618 543692.2 342 + 177.0699 519317.2 327 + 178.0776 1584333.4 999 + 179.0859 92398.9 58 + 189.0703 54854.6 34 + 202.0774 77027.5 48 + 215.0855 171741.8 108 + 226.0773 177214.6 111 + 227.0855 25681 16 + 239.0854 1552026.9 978 + 240.0937 219455.6 138 + 241.1011 325428 205 + 242.9802 21049.8 13 + 252.0934 408601.4 257 + 253.1011 363786.6 229 + 254.1089 391805.4 247 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094108.txt b/Eawag/MSBNK-Eawag-EQ01094108.txt new file mode 100644 index 00000000000..7d7cb43b447 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094108.txt @@ -0,0 +1,126 @@ +ACCESSION: MSBNK-Eawag-EQ01094108 +RECORD_TITLE: Difethialone; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10941 +CH$NAME: Difethialone +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO2S +CH$EXACT_MASS: 538.0602 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(SC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2 +CH$LINK: CAS 104653-34-1 +CH$LINK: CHEBI 81893 +CH$LINK: PUBCHEM CID:91771 +CH$LINK: INCHIKEY VSVAQRUUFVBBFS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82868 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-571 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.282 min +MS$FOCUSED_ION: BASE_PEAK 541.0654 +MS$FOCUSED_ION: PRECURSOR_M/Z 539.0675 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0gdi-3930000000-b2fe63d7f273fa61a9e3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0231 C5H3+ 1 63.0229 1.99 + 65.0386 C5H5+ 1 65.0386 -0.34 + 68.9794 C3HS+ 1 68.9793 0.13 + 77.0386 C6H5+ 1 77.0386 -0.2 + 78.0463 C6H6+ 1 78.0464 -1.41 + 89.0384 C7H5+ 1 89.0386 -1.8 + 90.0463 C7H6+ 1 90.0464 -0.89 + 91.0542 C7H7+ 1 91.0542 -0.49 + 95.0493 C6H7O+ 1 95.0491 1.26 + 102.0462 C8H6+ 1 102.0464 -2.09 + 108.0029 C6H4S+ 1 108.0028 0.43 + 109.0107 C6H5S+ 1 109.0106 0.24 + 115.0542 C9H7+ 1 115.0542 0.08 + 126.0462 C10H6+ 1 126.0464 -1.31 + 127.0542 C10H7+ 1 127.0542 0.1 + 128.062 C10H8+ 1 128.0621 -0.18 + 134.0185 C8H6S+ 1 134.0185 -0.07 + 139.0543 C11H7+ 1 139.0542 0.44 + 147.0264 C9H7S+ 1 147.0263 0.65 + 150.0464 C12H6+ 1 150.0464 0.06 + 151.0542 C12H7+ 1 151.0542 -0.12 + 152.0621 C12H8+ 1 152.0621 0.29 + 153.0698 C12H9+ 1 153.0699 -0.69 + 163.0542 C13H7+ 1 163.0542 -0.33 + 164.0622 C13H8+ 1 164.0621 0.8 + 165.0699 C13H9+ 1 165.0699 0.35 + 168.0573 C12H8O+ 1 168.057 2.26 + 169.0648 C12H9O+ 1 169.0648 0.1 + 176.062 C14H8+ 1 176.0621 -0.21 + 177.0701 C14H9+ 1 177.0699 1.43 + 178.0777 C14H10+ 1 178.0777 -0.02 + 189.0698 C15H9+ 1 189.0699 -0.41 + 202.0778 C16H10+ 1 202.0777 0.49 + 215.0857 C17H11+ 1 215.0855 0.64 + 226.0773 C18H10+ 1 226.0777 -1.65 + 228.0931 C18H12+ 1 228.0934 -1.14 + 237.0702 C19H9+ 1 237.0699 1.42 + 239.0856 C19H11+ 1 239.0855 0.17 + 252.0934 C20H12+ 1 252.0934 0.04 + 253.101 C20H13+ 1 253.1012 -0.73 + 254.1093 C20H14+ 1 254.109 1.09 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 63.0231 64530.2 57 + 65.0386 1021070.6 912 + 68.9794 123445.8 110 + 77.0386 209697.2 187 + 78.0463 41570.7 37 + 89.0384 150205.9 134 + 90.0463 40795.6 36 + 91.0542 1024324.4 915 + 95.0493 186991.9 167 + 102.0462 107497.2 96 + 108.0029 38212.1 34 + 109.0107 434322.4 388 + 115.0542 507837.8 453 + 126.0462 69922.7 62 + 127.0542 56166.7 50 + 128.062 324553.8 289 + 134.0185 64676.2 57 + 139.0543 264344.9 236 + 147.0264 40801.4 36 + 150.0464 81133.2 72 + 151.0542 209115.5 186 + 152.0621 901514.6 805 + 153.0698 185441.5 165 + 163.0542 450900.1 402 + 164.0622 350811.8 313 + 165.0699 743120.7 663 + 168.0573 41826.7 37 + 169.0648 295083.2 263 + 176.062 903239.5 807 + 177.0701 275662.6 246 + 178.0777 705004.7 629 + 189.0698 95254.2 85 + 202.0778 99557.8 88 + 215.0857 60781.4 54 + 226.0773 154186.2 137 + 228.0931 36262.2 32 + 237.0702 99893.6 89 + 239.0856 1118043.2 999 + 252.0934 723272.1 646 + 253.101 105548.9 94 + 254.1093 57610.2 51 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094109.txt b/Eawag/MSBNK-Eawag-EQ01094109.txt new file mode 100644 index 00000000000..6f8c6f140aa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094109.txt @@ -0,0 +1,124 @@ +ACCESSION: MSBNK-Eawag-EQ01094109 +RECORD_TITLE: Difethialone; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10941 +CH$NAME: Difethialone +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO2S +CH$EXACT_MASS: 538.0602 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(SC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2 +CH$LINK: CAS 104653-34-1 +CH$LINK: CHEBI 81893 +CH$LINK: PUBCHEM CID:91771 +CH$LINK: INCHIKEY VSVAQRUUFVBBFS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82868 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-571 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.282 min +MS$FOCUSED_ION: BASE_PEAK 541.0654 +MS$FOCUSED_ION: PRECURSOR_M/Z 539.0675 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0gb9-4920000000-472578759f3bc3956fad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -0.85 + 65.0386 C5H5+ 1 65.0386 0.01 + 68.9793 C3HS+ 1 68.9793 -0.64 + 77.0387 C6H5+ 1 77.0386 0.99 + 78.0464 C6H6+ 1 78.0464 -0.23 + 89.0386 C7H5+ 1 89.0386 -0.17 + 90.0467 C7H6+ 1 90.0464 3.86 + 91.0543 C7H7+ 1 91.0542 0.35 + 95.0492 C6H7O+ 1 95.0491 0.7 + 102.0464 C8H6+ 1 102.0464 -0.07 + 108.0032 C6H4S+ 1 108.0028 3.47 + 109.0105 C6H5S+ 1 109.0106 -1.65 + 113.0387 C9H5+ 1 113.0386 1.05 + 115.0542 C9H7+ 1 115.0542 0.08 + 126.0464 C10H6+ 1 126.0464 0.21 + 127.0541 C10H7+ 1 127.0542 -0.68 + 128.0622 C10H8+ 1 128.0621 1.13 + 134.0186 C8H6S+ 1 134.0185 1.18 + 139.0541 C11H7+ 1 139.0542 -0.98 + 145.0649 C10H9O+ 1 145.0648 1.01 + 150.0464 C12H6+ 1 150.0464 0.27 + 151.0543 C12H7+ 1 151.0542 0.28 + 152.0621 C12H8+ 1 152.0621 0.29 + 153.0696 C12H9+ 1 153.0699 -1.79 + 163.0542 C13H7+ 1 163.0542 0.04 + 164.062 C13H8+ 1 164.0621 -0.41 + 165.0699 C13H9+ 1 165.0699 0.35 + 169.065 C12H9O+ 1 169.0648 1.09 + 176.0621 C14H8+ 1 176.0621 0.13 + 177.0701 C14H9+ 1 177.0699 1.26 + 178.0777 C14H10+ 1 178.0777 -0.11 + 189.0701 C15H9+ 1 189.0699 1.29 + 200.0619 C16H8+ 1 200.0621 -0.97 + 202.0781 C16H10+ 1 202.0777 1.85 + 213.0698 C17H9+ 1 213.0699 -0.31 + 226.078 C18H10+ 1 226.0777 1.25 + 237.07 C19H9+ 1 237.0699 0.46 + 239.0857 C19H11+ 1 239.0855 0.88 + 250.0784 C20H10+ 1 250.0777 2.99 + 252.0932 C20H12+ 1 252.0934 -0.51 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 63.0229 175306.3 167 + 65.0386 1045394.2 999 + 68.9793 171831.5 164 + 77.0387 181657.1 173 + 78.0464 77216.9 73 + 89.0386 269767.7 257 + 90.0467 37256.3 35 + 91.0543 458176.3 437 + 95.0492 190110.8 181 + 102.0464 210816.6 201 + 108.0032 39294.2 37 + 109.0105 132862.3 126 + 113.0387 51073.3 48 + 115.0542 550195.7 525 + 126.0464 147626.6 141 + 127.0541 70601.9 67 + 128.0622 199343.3 190 + 134.0186 25048 23 + 139.0541 297147 283 + 145.0649 21255.8 20 + 150.0464 369905.4 353 + 151.0543 174559.7 166 + 152.0621 687760.6 657 + 153.0696 42104.6 40 + 163.0542 515120.1 492 + 164.062 159499 152 + 165.0699 199477.2 190 + 169.065 326027.2 311 + 176.0621 724086.2 691 + 177.0701 134077 128 + 178.0777 168659.2 161 + 189.0701 122180 116 + 200.0619 73029.6 69 + 202.0781 52883.6 50 + 213.0698 109558.9 104 + 226.078 118829.9 113 + 237.07 365962.8 349 + 239.0857 348715.3 333 + 250.0784 236223.2 225 + 252.0932 403457.7 385 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094151.txt b/Eawag/MSBNK-Eawag-EQ01094151.txt new file mode 100644 index 00000000000..6f0af78f367 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094151.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ01094151 +RECORD_TITLE: Difethialone; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10941 +CH$NAME: Difethialone +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO2S +CH$EXACT_MASS: 538.0602 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(SC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2 +CH$LINK: CAS 104653-34-1 +CH$LINK: CHEBI 81893 +CH$LINK: PUBCHEM CID:91771 +CH$LINK: INCHIKEY VSVAQRUUFVBBFS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82868 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-569 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.379 min +MS$FOCUSED_ION: BASE_PEAK 539.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 537.0529 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-000i-0000090000-90f0a73cc13e666ce2a2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 537.053 C31H22BrO2S- 1 537.0529 0.08 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 537.053 24211980 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094152.txt b/Eawag/MSBNK-Eawag-EQ01094152.txt new file mode 100644 index 00000000000..c0c96813b33 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094152.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01094152 +RECORD_TITLE: Difethialone; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10941 +CH$NAME: Difethialone +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO2S +CH$EXACT_MASS: 538.0602 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(SC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2 +CH$LINK: CAS 104653-34-1 +CH$LINK: CHEBI 81893 +CH$LINK: PUBCHEM CID:91771 +CH$LINK: INCHIKEY VSVAQRUUFVBBFS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82868 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-569 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.379 min +MS$FOCUSED_ION: BASE_PEAK 539.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 537.0529 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-000i-0000090000-7e222f90d4db9893a139 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9189 Br- 1 78.9189 -0.15 + 151.0219 C8H7OS- 1 151.0223 -2.55 + 537.0529 C31H22BrO2S- 1 537.0529 -0.03 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 78.9189 559811.2 25 + 151.0219 81313.8 3 + 537.0529 22107876 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094153.txt b/Eawag/MSBNK-Eawag-EQ01094153.txt new file mode 100644 index 00000000000..f596f18eab8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094153.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ01094153 +RECORD_TITLE: Difethialone; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10941 +CH$NAME: Difethialone +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO2S +CH$EXACT_MASS: 538.0602 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(SC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2 +CH$LINK: CAS 104653-34-1 +CH$LINK: CHEBI 81893 +CH$LINK: PUBCHEM CID:91771 +CH$LINK: INCHIKEY VSVAQRUUFVBBFS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82868 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-569 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.379 min +MS$FOCUSED_ION: BASE_PEAK 539.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 537.0529 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004r-9300040000-4beb2ac8b5cde7441b56 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9189 Br- 1 78.9189 0.05 + 109.0117 C6H5S- 1 109.0117 0.01 + 122.0196 C7H6S- 1 122.0196 0.18 + 133.0117 C8H5S- 1 133.0117 -0.36 + 143.0501 C10H7O- 1 143.0502 -1.19 + 149.0066 C8H5OS- 1 149.0067 -0.67 + 151.0223 C8H7OS- 1 151.0223 -0.02 + 177.0017 C9H5O2S- 1 177.0016 0.74 + 203.0172 C11H7O2S- 1 203.0172 -0.24 + 235.0586 C16H11S- 1 235.0587 -0.21 + 371.0441 C23H16Br- 1 371.0441 -0.02 + 491.0471 C30H20BrS- 1 491.0475 -0.81 + 493.0631 C30H22BrS- 1 493.0631 -0.06 + 537.0528 C31H22BrO2S- 1 537.0529 -0.26 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 78.9189 6691197.5 999 + 109.0117 333488 49 + 122.0196 202788.8 30 + 133.0117 389439.6 58 + 143.0501 136203.2 20 + 149.0066 211374.6 31 + 151.0223 1029318.9 153 + 177.0017 102510.8 15 + 203.0172 369563.4 55 + 235.0586 175896.2 26 + 371.0441 416503 62 + 491.0471 124632.7 18 + 493.0631 211207.2 31 + 537.0528 3552010 530 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094154.txt b/Eawag/MSBNK-Eawag-EQ01094154.txt new file mode 100644 index 00000000000..8dc27303037 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094154.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ01094154 +RECORD_TITLE: Difethialone; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10941 +CH$NAME: Difethialone +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO2S +CH$EXACT_MASS: 538.0602 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(SC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2 +CH$LINK: CAS 104653-34-1 +CH$LINK: CHEBI 81893 +CH$LINK: PUBCHEM CID:91771 +CH$LINK: INCHIKEY VSVAQRUUFVBBFS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82868 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-569 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.379 min +MS$FOCUSED_ION: BASE_PEAK 539.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 537.0529 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-9200000000-7dff018feb6170e64f11 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9189 Br- 1 78.9189 0.43 + 108.0042 C6H4S- 1 108.0039 2.72 + 109.0118 C6H5S- 1 109.0117 0.08 + 115.0552 C9H7- 1 115.0553 -0.7 + 122.0197 C7H6S- 1 122.0196 0.87 + 133.0119 C8H5S- 1 133.0117 1.13 + 143.0502 C10H7O- 1 143.0502 -0.02 + 147.999 C8H4OS- 1 147.9988 0.85 + 149.0067 C8H5OS- 1 149.0067 0.04 + 151.0223 C8H7OS- 1 151.0223 0.18 + 159.0273 C10H7S- 1 159.0274 -0.66 + 203.0168 C11H7O2S- 1 203.0172 -2.04 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 78.9189 7981996 999 + 108.0042 58761.1 7 + 109.0118 550189.9 68 + 115.0552 26441 3 + 122.0197 48710.8 6 + 133.0119 431753.8 54 + 143.0502 374598.4 46 + 147.999 30619.2 3 + 149.0067 218521 27 + 151.0223 634256.2 79 + 159.0273 184851.7 23 + 203.0168 188181.7 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094155.txt b/Eawag/MSBNK-Eawag-EQ01094155.txt new file mode 100644 index 00000000000..87eda58a4e6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094155.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01094155 +RECORD_TITLE: Difethialone; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10941 +CH$NAME: Difethialone +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-hydroxythiochromen-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO2S +CH$EXACT_MASS: 538.0602 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(SC4=CC=CC=C4C3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO2S/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,34H,17-18H2 +CH$LINK: CAS 104653-34-1 +CH$LINK: CHEBI 81893 +CH$LINK: PUBCHEM CID:91771 +CH$LINK: INCHIKEY VSVAQRUUFVBBFS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82868 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 56-569 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.379 min +MS$FOCUSED_ION: BASE_PEAK 539.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 537.0529 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-9200000000-e3147a302c9f8bfd4583 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 74.991 C2H3OS- 1 74.991 0.37 + 78.9189 Br- 1 78.9189 0.05 + 108.0041 C6H4S- 1 108.0039 1.87 + 109.0117 C6H5S- 1 109.0117 -0.27 + 115.0555 C9H7- 1 115.0553 1.55 + 133.0118 C8H5S- 1 133.0117 0.21 + 143.0503 C10H7O- 1 143.0502 0.3 + 149.0066 C8H5OS- 1 149.0067 -0.26 + 151.0224 C8H7OS- 1 151.0223 0.28 + 159.0276 C10H7S- 1 159.0274 1.17 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 74.991 40138.3 5 + 78.9189 7996839.5 999 + 108.0041 95102.9 11 + 109.0117 633434.2 79 + 115.0555 56978.9 7 + 133.0118 490144.3 61 + 143.0503 507630.2 63 + 149.0066 140038.8 17 + 151.0224 238537.2 29 + 159.0276 146037.3 18 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094301.txt b/Eawag/MSBNK-Eawag-EQ01094301.txt new file mode 100644 index 00000000000..74bb6ee128d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094301.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01094301 +RECORD_TITLE: Flocoumafen; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10943 +CH$NAME: Flocoumafen +CH$NAME: 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H25F3O4 +CH$EXACT_MASS: 542.1705 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)OCC6=CC=C(C=C6)C(F)(F)F +CH$IUPAC: InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2 +CH$LINK: CAS 90035-08-8 +CH$LINK: CHEBI 81894 +CH$LINK: KEGG C18696 +CH$LINK: PUBCHEM CID:54698175 +CH$LINK: INCHIKEY KKBGNYHHEIAGOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469214 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-575 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.796 min +MS$FOCUSED_ION: BASE_PEAK 543.1776 +MS$FOCUSED_ION: PRECURSOR_M/Z 543.1778 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0006-0000090000-5e84c303838e9f00d69d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 291.1018 C19H15O3+ 2 291.1016 0.83 + 503.1642 C33H24FO4+ 1 503.1653 -2.31 + 543.1776 C33H26F3O4+ 1 543.1778 -0.29 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 291.1018 2158716.5 55 + 503.1642 418033.2 10 + 543.1776 38968708 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094302.txt b/Eawag/MSBNK-Eawag-EQ01094302.txt new file mode 100644 index 00000000000..a2e81c671e8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094302.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ01094302 +RECORD_TITLE: Flocoumafen; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10943 +CH$NAME: Flocoumafen +CH$NAME: 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H25F3O4 +CH$EXACT_MASS: 542.1705 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)OCC6=CC=C(C=C6)C(F)(F)F +CH$IUPAC: InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2 +CH$LINK: CAS 90035-08-8 +CH$LINK: CHEBI 81894 +CH$LINK: KEGG C18696 +CH$LINK: PUBCHEM CID:54698175 +CH$LINK: INCHIKEY KKBGNYHHEIAGOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469214 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-575 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.796 min +MS$FOCUSED_ION: BASE_PEAK 543.1776 +MS$FOCUSED_ION: PRECURSOR_M/Z 543.1778 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0a4i-0539010000-c6c7e71757489ae06432 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 -0.41 + 107.0493 C7H7O+ 1 107.0491 1.22 + 117.0697 C9H9+ 1 117.0699 -1.84 + 119.049 C8H7O+ 1 119.0491 -1.37 + 129.0699 C10H9+ 1 129.0699 0.43 + 155.0856 C12H11+ 1 155.0855 0.52 + 159.0417 C8H6F3+ 1 159.0416 0.6 + 167.0853 C13H11+ 1 167.0855 -1.08 + 171.0801 C12H11O+ 1 171.0804 -1.83 + 175.0391 C10H7O3+ 1 175.039 0.63 + 189.0545 C11H9O3+ 1 189.0546 -0.66 + 195.0803 C14H11O+ 1 195.0804 -0.87 + 196.0885 C14H12O+ 2 196.0883 1.32 + 249.0882 C15H12F3+ 1 249.0886 -1.28 + 261.0886 C16H12F3+ 1 261.0886 0.02 + 277.0832 C16H12F3O+ 2 277.0835 -1.04 + 291.1016 C19H15O3+ 2 291.1016 0.2 + 355.1305 C22H18F3O+ 2 355.1304 0.3 + 483.1593 C33H23O4+ 1 483.1591 0.44 + 503.1656 C33H24FO4+ 1 503.1653 0.66 + 543.1792 C33H26F3O4+ 1 543.1778 2.63 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 91.0542 1500292.9 71 + 107.0493 438244.6 20 + 117.0697 352122.9 16 + 119.049 470117.5 22 + 129.0699 446402.2 21 + 155.0856 82269.5 3 + 159.0417 5570380 264 + 167.0853 83516.3 3 + 171.0801 113810.1 5 + 175.0391 4395275.5 208 + 189.0545 572586.1 27 + 195.0803 507554 24 + 196.0885 274338.2 13 + 249.0882 118462.6 5 + 261.0886 121590.6 5 + 277.0832 193316.2 9 + 291.1016 6919030.5 327 + 355.1305 21073928 999 + 483.1593 887829.1 42 + 503.1656 2438296 115 + 543.1792 250677.5 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094303.txt b/Eawag/MSBNK-Eawag-EQ01094303.txt new file mode 100644 index 00000000000..f2db3fe4236 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094303.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Eawag-EQ01094303 +RECORD_TITLE: Flocoumafen; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10943 +CH$NAME: Flocoumafen +CH$NAME: 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H25F3O4 +CH$EXACT_MASS: 542.1705 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)OCC6=CC=C(C=C6)C(F)(F)F +CH$IUPAC: InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2 +CH$LINK: CAS 90035-08-8 +CH$LINK: CHEBI 81894 +CH$LINK: KEGG C18696 +CH$LINK: PUBCHEM CID:54698175 +CH$LINK: INCHIKEY KKBGNYHHEIAGOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469214 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-575 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.796 min +MS$FOCUSED_ION: BASE_PEAK 543.1776 +MS$FOCUSED_ION: PRECURSOR_M/Z 543.1778 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0a4i-0900000000-0cb0eb086e26497a9703 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0543 C7H7+ 1 91.0542 0.26 + 105.0698 C8H9+ 1 105.0699 -0.93 + 107.0492 C7H7O+ 1 107.0491 0.93 + 117.0699 C9H9+ 1 117.0699 -0.14 + 119.049 C8H7O+ 1 119.0491 -0.92 + 121.028 C7H5O2+ 1 121.0284 -3 + 129.0699 C10H9+ 1 129.0699 0.43 + 141.0511 C8H7F2+ 1 141.051 0.68 + 141.0701 C11H9+ 1 141.0699 1.34 + 143.0856 C11H11+ 1 143.0855 0.71 + 155.0856 C12H11+ 1 155.0855 0.32 + 159.0416 C8H6F3+ 1 159.0416 0.02 + 163.0389 C9H7O3+ 1 163.039 -0.53 + 167.0856 C13H11+ 1 167.0855 0.56 + 171.0807 C12H11O+ 1 171.0804 1.39 + 173.0572 C9H8F3+ 1 173.0573 -0.2 + 175.039 C10H7O3+ 1 175.039 0.11 + 183.08 C13H11O+ 1 183.0804 -2.29 + 189.0542 C11H9O3+ 1 189.0546 -2.2 + 195.0804 C14H11O+ 1 195.0804 -0.32 + 196.0882 C14H12O+ 1 196.0883 -0.55 + 235.0736 C14H10F3+ 1 235.0729 2.99 + 249.0887 C15H12F3+ 1 249.0886 0.62 + 277.0834 C16H12F3O+ 2 277.0835 -0.16 + 291.1014 C19H15O3+ 2 291.1016 -0.42 + 355.1307 C22H18F3O+ 2 355.1304 0.73 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 91.0543 3314521.5 112 + 105.0698 118743.2 4 + 107.0492 928914.6 31 + 117.0699 546755.1 18 + 119.049 644366.2 21 + 121.028 339512.1 11 + 129.0699 1034860 34 + 141.0511 169951.6 5 + 141.0701 263184.5 8 + 143.0856 102342.7 3 + 155.0856 190535 6 + 159.0416 29538716 999 + 163.0389 687699 23 + 167.0856 319075.6 10 + 171.0807 549975.7 18 + 173.0572 144059.7 4 + 175.039 8528514 288 + 183.08 163427 5 + 189.0542 438398.1 14 + 195.0804 693620.2 23 + 196.0882 416511.5 14 + 235.0736 164255.9 5 + 249.0887 282446.3 9 + 277.0834 133168.8 4 + 291.1014 838381.6 28 + 355.1307 1188125.2 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094304.txt b/Eawag/MSBNK-Eawag-EQ01094304.txt new file mode 100644 index 00000000000..c902bdf3673 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094304.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ01094304 +RECORD_TITLE: Flocoumafen; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10943 +CH$NAME: Flocoumafen +CH$NAME: 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H25F3O4 +CH$EXACT_MASS: 542.1705 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)OCC6=CC=C(C=C6)C(F)(F)F +CH$IUPAC: InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2 +CH$LINK: CAS 90035-08-8 +CH$LINK: CHEBI 81894 +CH$LINK: KEGG C18696 +CH$LINK: PUBCHEM CID:54698175 +CH$LINK: INCHIKEY KKBGNYHHEIAGOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469214 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-575 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.796 min +MS$FOCUSED_ION: BASE_PEAK 543.1776 +MS$FOCUSED_ION: PRECURSOR_M/Z 543.1778 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0a4i-0900000000-f7be359b1eac404a7643 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0543 C6H7+ 1 79.0542 0.7 + 91.0542 C7H7+ 1 91.0542 0.1 + 95.049 C6H7O+ 1 95.0491 -1.55 + 105.0698 C8H9+ 1 105.0699 -0.35 + 107.0492 C7H7O+ 1 107.0491 0.57 + 109.0449 C7H6F+ 1 109.0448 0.59 + 115.0543 C9H7+ 1 115.0542 0.21 + 117.0698 C9H9+ 1 117.0699 -0.53 + 119.049 C8H7O+ 1 119.0491 -0.86 + 121.0285 C7H5O2+ 1 121.0284 0.78 + 128.0623 C10H8+ 1 128.0621 1.85 + 129.0699 C10H9+ 1 129.0699 0.43 + 141.0702 C11H9+ 1 141.0699 2.31 + 143.0858 C11H11+ 1 143.0855 1.78 + 159.0416 C8H6F3+ 1 159.0416 0.12 + 163.0386 C9H7O3+ 1 163.039 -2.12 + 165.0703 C13H9+ 2 165.0699 2.56 + 167.086 C13H11+ 2 167.0855 2.84 + 171.0801 C12H11O+ 1 171.0804 -2.09 + 175.039 C10H7O3+ 1 175.039 0.29 + 189.0544 C11H9O3+ 1 189.0546 -0.98 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 79.0543 400997.3 11 + 91.0542 3054097.8 83 + 95.049 338647.5 9 + 105.0698 91200.2 2 + 107.0492 2439690.5 67 + 109.0449 936728.8 25 + 115.0543 111882.8 3 + 117.0698 418201.5 11 + 119.049 375928.2 10 + 121.0285 1088224.9 29 + 128.0623 214039.6 5 + 129.0699 995991.8 27 + 141.0702 202557.5 5 + 143.0858 220702.3 6 + 159.0416 36355460 999 + 163.0386 507029.3 13 + 165.0703 176961.5 4 + 167.086 477595.7 13 + 171.0801 444227.6 12 + 175.039 6122765.5 168 + 189.0544 217865.1 5 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094305.txt b/Eawag/MSBNK-Eawag-EQ01094305.txt new file mode 100644 index 00000000000..f5228ecef61 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094305.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-Eawag-EQ01094305 +RECORD_TITLE: Flocoumafen; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10943 +CH$NAME: Flocoumafen +CH$NAME: 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H25F3O4 +CH$EXACT_MASS: 542.1705 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)OCC6=CC=C(C=C6)C(F)(F)F +CH$IUPAC: InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2 +CH$LINK: CAS 90035-08-8 +CH$LINK: CHEBI 81894 +CH$LINK: KEGG C18696 +CH$LINK: PUBCHEM CID:54698175 +CH$LINK: INCHIKEY KKBGNYHHEIAGOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469214 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-575 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.796 min +MS$FOCUSED_ION: BASE_PEAK 543.1776 +MS$FOCUSED_ION: PRECURSOR_M/Z 543.1778 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0a4i-0900000000-0ae9c6234e792c6cfec8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.48 + 77.0385 C6H5+ 1 77.0386 -0.49 + 79.0542 C6H7+ 1 79.0542 -0.36 + 91.0542 C7H7+ 1 91.0542 -0.41 + 95.0492 C6H7O+ 1 95.0491 0.62 + 103.0542 C8H7+ 1 103.0542 -0.41 + 107.0492 C7H7O+ 1 107.0491 0.29 + 109.0448 C7H6F+ 1 109.0448 -0.11 + 115.0541 C9H7+ 1 115.0542 -0.92 + 117.0702 C9H9+ 1 117.0699 2.79 + 121.0284 C7H5O2+ 1 121.0284 -0.04 + 128.0623 C10H8+ 1 128.0621 1.73 + 129.0699 C10H9+ 1 129.0699 0.55 + 139.0355 C8H5F2+ 1 139.0354 0.54 + 141.0697 C11H9+ 1 141.0699 -1.58 + 143.0852 C11H11+ 1 143.0855 -2.59 + 153.0699 C12H9+ 1 153.0699 0.3 + 159.0416 C8H6F3+ 1 159.0416 -0.17 + 163.0391 C9H7O3+ 1 163.039 0.96 + 165.0695 C13H9+ 1 165.0699 -2.52 + 167.0853 C13H11+ 1 167.0855 -1.54 + 171.0803 C12H11O+ 1 171.0804 -0.58 + 175.0391 C10H7O3+ 1 175.039 0.63 + 178.0777 C14H10+ 1 178.0777 0.06 + 202.0776 C16H10+ 1 202.0777 -0.56 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 65.0386 148777.6 4 + 77.0385 470676 13 + 79.0542 1447308.1 43 + 91.0542 3078960.5 91 + 95.0492 472143.1 14 + 103.0542 159586.5 4 + 107.0492 3385653 100 + 109.0448 5765159.5 171 + 115.0541 385136 11 + 117.0702 327979.7 9 + 121.0284 1691885.8 50 + 128.0623 745944 22 + 129.0699 800987.8 23 + 139.0355 612523.4 18 + 141.0697 244301.1 7 + 143.0852 201767.6 6 + 153.0699 251242.9 7 + 159.0416 33590180 999 + 163.0391 205318.6 6 + 165.0695 327991.2 9 + 167.0853 538717.8 16 + 171.0803 224014.6 6 + 175.0391 2171375.8 64 + 178.0777 209167.8 6 + 202.0776 88013.5 2 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094306.txt b/Eawag/MSBNK-Eawag-EQ01094306.txt new file mode 100644 index 00000000000..2cd487c9633 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094306.txt @@ -0,0 +1,99 @@ +ACCESSION: MSBNK-Eawag-EQ01094306 +RECORD_TITLE: Flocoumafen; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10943 +CH$NAME: Flocoumafen +CH$NAME: 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H25F3O4 +CH$EXACT_MASS: 542.1705 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)OCC6=CC=C(C=C6)C(F)(F)F +CH$IUPAC: InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2 +CH$LINK: CAS 90035-08-8 +CH$LINK: CHEBI 81894 +CH$LINK: KEGG C18696 +CH$LINK: PUBCHEM CID:54698175 +CH$LINK: INCHIKEY KKBGNYHHEIAGOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469214 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-575 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.796 min +MS$FOCUSED_ION: BASE_PEAK 543.1776 +MS$FOCUSED_ION: PRECURSOR_M/Z 543.1778 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0a4i-1900000000-9f67335da350ea2f6797 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.58 + 77.0385 C6H5+ 1 77.0386 -0.69 + 79.0543 C6H7+ 1 79.0542 0.31 + 83.0291 C5H4F+ 1 83.0292 -0.33 + 91.0542 C7H7+ 1 91.0542 -0.16 + 93.0333 C6H5O+ 1 93.0335 -2.01 + 95.0491 C6H7O+ 1 95.0491 -0.35 + 103.0541 C8H7+ 1 103.0542 -1.38 + 107.0491 C7H7O+ 1 107.0491 -0.14 + 109.0448 C7H6F+ 1 109.0448 0.03 + 115.0543 C9H7+ 1 115.0542 0.41 + 121.0285 C7H5O2+ 1 121.0284 0.97 + 127.0542 C10H7+ 1 127.0542 -0.08 + 128.062 C10H8+ 1 128.0621 -0.3 + 129.0698 C10H9+ 1 129.0699 -0.28 + 139.0354 C8H5F2+ 1 139.0354 0 + 141.07 C11H9+ 1 141.0699 1.01 + 145.0646 C10H9O+ 1 145.0648 -1.52 + 152.0621 C12H8+ 1 152.0621 0.49 + 153.07 C12H9+ 1 153.0699 0.9 + 159.0416 C8H6F3+ 1 159.0416 0.02 + 165.0702 C13H9+ 1 165.0699 1.73 + 167.0856 C13H11+ 1 167.0855 0.38 + 175.0395 C10H7O3+ 2 175.039 3.16 + 178.0778 C14H10+ 1 178.0777 0.66 + 202.0774 C16H10+ 1 202.0777 -1.54 + 215.0853 C17H11+ 1 215.0855 -0.85 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 65.0385 570642.1 25 + 77.0385 896124.1 40 + 79.0543 1979381.8 90 + 83.0291 158745.5 7 + 91.0542 3064199.5 139 + 93.0333 148726.9 6 + 95.0491 788524.6 35 + 103.0541 272489.7 12 + 107.0491 2129107.2 96 + 109.0448 14847302 675 + 115.0543 561133.3 25 + 121.0285 1798447.1 81 + 127.0542 101817.2 4 + 128.062 1037629.9 47 + 129.0698 530330.2 24 + 139.0354 1411033.1 64 + 141.07 274972.6 12 + 145.0646 100497 4 + 152.0621 187496.2 8 + 153.07 202434.1 9 + 159.0416 21949402 999 + 165.0702 481912 21 + 167.0856 356579.1 16 + 175.0395 408794.8 18 + 178.0778 197667.6 8 + 202.0774 105475.5 4 + 215.0853 77535.5 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094307.txt b/Eawag/MSBNK-Eawag-EQ01094307.txt new file mode 100644 index 00000000000..5dd1b663086 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094307.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-Eawag-EQ01094307 +RECORD_TITLE: Flocoumafen; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10943 +CH$NAME: Flocoumafen +CH$NAME: 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H25F3O4 +CH$EXACT_MASS: 542.1705 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)OCC6=CC=C(C=C6)C(F)(F)F +CH$IUPAC: InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2 +CH$LINK: CAS 90035-08-8 +CH$LINK: CHEBI 81894 +CH$LINK: KEGG C18696 +CH$LINK: PUBCHEM CID:54698175 +CH$LINK: INCHIKEY KKBGNYHHEIAGOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469214 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-575 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.796 min +MS$FOCUSED_ION: BASE_PEAK 543.1776 +MS$FOCUSED_ION: PRECURSOR_M/Z 543.1778 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0a4i-3900000000-71634a35a4ad61a15bfb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 -0.37 + 65.0386 C5H5+ 1 65.0386 0.48 + 75.0229 C6H3+ 1 75.0229 0.08 + 77.0022 C5HO+ 1 77.0022 0.61 + 77.0386 C6H5+ 1 77.0386 0.7 + 79.0542 C6H7+ 1 79.0542 -0.17 + 83.0292 C5H4F+ 1 83.0292 0.04 + 89.0386 C7H5+ 1 89.0386 0.09 + 90.0465 C7H6+ 1 90.0464 1.32 + 91.0543 C7H7+ 1 91.0542 0.35 + 93.0336 C6H5O+ 1 93.0335 1.6 + 94.0413 C6H6O+ 1 94.0413 -0.48 + 95.0492 C6H7O+ 1 95.0491 0.86 + 99.0229 C8H3+ 1 99.0229 -0.16 + 107.0493 C7H7O+ 1 107.0491 1.22 + 109.0448 C7H6F+ 1 109.0448 0.17 + 115.0543 C9H7+ 1 115.0542 0.34 + 119.0291 C8H4F+ 1 119.0292 -0.11 + 121.0288 C7H5O2+ 1 121.0284 3.05 + 128.0621 C10H8+ 1 128.0621 0.06 + 129.0698 C10H9+ 1 129.0699 -0.39 + 137.0397 C8H6FO+ 1 137.0397 -0.35 + 139.0354 C8H5F2+ 1 139.0354 0.44 + 141.0699 C11H9+ 1 141.0699 0.15 + 152.0619 C12H8+ 1 152.0621 -0.81 + 159.0417 C8H6F3+ 1 159.0416 0.41 + 165.07 C13H9+ 1 165.0699 0.62 + 178.0775 C14H10+ 1 178.0777 -0.97 + 202.0777 C16H10+ 1 202.0777 0.12 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 63.0229 184110.5 7 + 65.0386 1935111.9 78 + 75.0229 158654.6 6 + 77.0022 237680.7 9 + 77.0386 1736988 70 + 79.0542 1064707.1 43 + 83.0292 1795927.1 72 + 89.0386 898610.3 36 + 90.0465 740934.4 30 + 91.0543 2452982.8 99 + 93.0336 312627.8 12 + 94.0413 105611.6 4 + 95.0492 1253107 50 + 99.0229 1020555.2 41 + 107.0493 307903.1 12 + 109.0448 24588294 999 + 115.0543 661947.6 26 + 119.0291 1104345.4 44 + 121.0288 912146.9 37 + 128.0621 1364508.1 55 + 129.0698 109382.1 4 + 137.0397 150904.8 6 + 139.0354 1067269 43 + 141.0699 155376.8 6 + 152.0619 381931.2 15 + 159.0417 4217906.5 171 + 165.07 530485.8 21 + 178.0775 147392.6 5 + 202.0777 178282.7 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094308.txt b/Eawag/MSBNK-Eawag-EQ01094308.txt new file mode 100644 index 00000000000..7cbdf2d76f5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094308.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Eawag-EQ01094308 +RECORD_TITLE: Flocoumafen; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10943 +CH$NAME: Flocoumafen +CH$NAME: 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H25F3O4 +CH$EXACT_MASS: 542.1705 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)OCC6=CC=C(C=C6)C(F)(F)F +CH$IUPAC: InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2 +CH$LINK: CAS 90035-08-8 +CH$LINK: CHEBI 81894 +CH$LINK: KEGG C18696 +CH$LINK: PUBCHEM CID:54698175 +CH$LINK: INCHIKEY KKBGNYHHEIAGOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469214 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-575 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.796 min +MS$FOCUSED_ION: BASE_PEAK 543.1776 +MS$FOCUSED_ION: PRECURSOR_M/Z 543.1778 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0a4i-9700000000-e85592f9147a8840cc39 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0292 C3H4F+ 1 59.0292 1.28 + 62.0151 C5H2+ 1 62.0151 0.36 + 63.0229 C5H3+ 1 63.0229 0.06 + 64.0307 C5H4+ 1 64.0308 -0.3 + 65.0386 C5H5+ 1 65.0386 0.24 + 75.0231 C6H3+ 1 75.0229 1.81 + 77.0021 C5HO+ 1 77.0022 -1.57 + 77.0386 C6H5+ 1 77.0386 0.4 + 79.0544 C6H7+ 1 79.0542 1.57 + 83.0292 C5H4F+ 1 83.0292 0.13 + 89.0386 C7H5+ 1 89.0386 0.34 + 90.0465 C7H6+ 1 90.0464 0.89 + 91.0543 C7H7+ 1 91.0542 0.35 + 93.0137 C6H2F+ 1 93.0135 2.23 + 93.0334 C6H5O+ 1 93.0335 -0.94 + 95.0492 C6H7O+ 1 95.0491 0.54 + 98.0151 C8H2+ 1 98.0151 0.19 + 99.023 C8H3+ 1 99.0229 0.61 + 102.0465 C8H6+ 1 102.0464 0.83 + 107.0291 C7H4F+ 1 107.0292 -0.38 + 109.0448 C7H6F+ 1 109.0448 0.38 + 115.0541 C9H7+ 1 115.0542 -0.85 + 119.0291 C8H4F+ 1 119.0292 -0.11 + 121.0285 C7H5O2+ 1 121.0284 0.72 + 127.0546 C10H7+ 1 127.0542 2.98 + 128.062 C10H8+ 1 128.0621 -0.18 + 133.0263 C6H4F3+ 1 133.026 2.48 + 139.0356 C8H5F2+ 1 139.0354 1.64 + 152.0621 C12H8+ 1 152.0621 0.29 + 159.0417 C8H6F3+ 1 159.0416 0.5 + 165.0699 C13H9+ 1 165.0699 0.16 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 59.0292 376350.7 23 + 62.0151 109121.2 6 + 63.0229 1108046 70 + 64.0307 82259.6 5 + 65.0386 2957098.5 187 + 75.0231 451180.3 28 + 77.0021 385823.2 24 + 77.0386 1664198.5 105 + 79.0544 285945.6 18 + 83.0292 6947621 441 + 89.0386 2793639.5 177 + 90.0465 932016.7 59 + 91.0543 1408371.6 89 + 93.0137 347610.3 22 + 93.0334 149467.9 9 + 95.0492 1061067.4 67 + 98.0151 582447.5 37 + 99.023 2801870.8 178 + 102.0465 133850.4 8 + 107.0291 72391.4 4 + 109.0448 15715525 999 + 115.0541 673579.3 42 + 119.0291 933079.4 59 + 121.0285 186394.9 11 + 127.0546 165185.6 10 + 128.062 1100509.5 69 + 133.0263 131984.4 8 + 139.0356 149283.5 9 + 152.0621 436909.6 27 + 159.0417 316297 20 + 165.0699 299312.8 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094309.txt b/Eawag/MSBNK-Eawag-EQ01094309.txt new file mode 100644 index 00000000000..5dc7525c70a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094309.txt @@ -0,0 +1,109 @@ +ACCESSION: MSBNK-Eawag-EQ01094309 +RECORD_TITLE: Flocoumafen; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10943 +CH$NAME: Flocoumafen +CH$NAME: 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H25F3O4 +CH$EXACT_MASS: 542.1705 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)OCC6=CC=C(C=C6)C(F)(F)F +CH$IUPAC: InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2 +CH$LINK: CAS 90035-08-8 +CH$LINK: CHEBI 81894 +CH$LINK: KEGG C18696 +CH$LINK: PUBCHEM CID:54698175 +CH$LINK: INCHIKEY KKBGNYHHEIAGOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469214 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-575 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.796 min +MS$FOCUSED_ION: BASE_PEAK 543.1776 +MS$FOCUSED_ION: PRECURSOR_M/Z 543.1778 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-053r-9200000000-e23cb9d699a11be64282 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0292 C3H4F+ 1 59.0292 0.18 + 62.0151 C5H2+ 1 62.0151 -0.2 + 63.0229 C5H3+ 1 63.0229 -0.37 + 64.0307 C5H4+ 1 64.0308 -1.49 + 65.0385 C5H5+ 1 65.0386 -0.46 + 74.0151 C6H2+ 1 74.0151 -0.09 + 75.0041 C3HF2+ 1 75.0041 0.27 + 75.0229 C6H3+ 1 75.0229 0.28 + 77.0022 C5HO+ 1 77.0022 -0.18 + 77.0385 C6H5+ 1 77.0386 -0.49 + 78.0465 C6H6+ 1 78.0464 0.75 + 81.0135 C5H2F+ 1 81.0135 0.12 + 83.0291 C5H4F+ 1 83.0292 -0.14 + 89.0385 C7H5+ 1 89.0386 -0.34 + 90.0465 C7H6+ 1 90.0464 0.55 + 91.0543 C7H7+ 1 91.0542 0.35 + 93.0135 C6H2F+ 1 93.0135 0.1 + 95.0491 C6H7O+ 1 95.0491 -0.03 + 98.0151 C8H2+ 1 98.0151 -0.27 + 99.0229 C8H3+ 1 99.0229 -0.32 + 102.0464 C8H6+ 1 102.0464 -0.45 + 107.0292 C7H4F+ 1 107.0292 0.05 + 108.0373 C7H5F+ 1 108.037 3.39 + 109.0448 C7H6F+ 1 109.0448 0.03 + 113.0199 C6H3F2+ 1 113.0197 1.31 + 115.054 C9H7+ 1 115.0542 -1.65 + 119.0292 C8H4F+ 1 119.0292 0.79 + 127.0541 C10H7+ 1 127.0542 -1.16 + 128.0619 C10H8+ 1 128.0621 -1.13 + 138.0275 C8H4F2+ 1 138.0276 -0.46 + 152.0619 C12H8+ 1 152.0621 -1.01 + 165.0696 C13H9+ 1 165.0699 -1.78 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 59.0292 607759.6 66 + 62.0151 372154.8 40 + 63.0229 2856691.8 311 + 64.0307 220242.1 24 + 65.0385 2199368.8 239 + 74.0151 352832.2 38 + 75.0041 191227 20 + 75.0229 653756.7 71 + 77.0022 224106.4 24 + 77.0385 993371.4 108 + 78.0465 138817.6 15 + 81.0135 181659.5 19 + 83.0291 9163839 999 + 89.0385 3466394.5 377 + 90.0465 456382.1 49 + 91.0543 388984.7 42 + 93.0135 570882.8 62 + 95.0491 627396.8 68 + 98.0151 1719972.1 187 + 99.0229 2704354.8 294 + 102.0464 354996.1 38 + 107.0292 200120.2 21 + 108.0373 100020.8 10 + 109.0448 5975805 651 + 113.0199 161243.9 17 + 115.054 468806.5 51 + 119.0292 245357.4 26 + 127.0541 144072.6 15 + 128.0619 557738.6 60 + 138.0275 136759 14 + 152.0619 238766.6 26 + 165.0696 157230.2 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094351.txt b/Eawag/MSBNK-Eawag-EQ01094351.txt new file mode 100644 index 00000000000..c97a62822ff --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094351.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01094351 +RECORD_TITLE: Flocoumafen; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10943 +CH$NAME: Flocoumafen +CH$NAME: 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H25F3O4 +CH$EXACT_MASS: 542.1705 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)OCC6=CC=C(C=C6)C(F)(F)F +CH$IUPAC: InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2 +CH$LINK: CAS 90035-08-8 +CH$LINK: CHEBI 81894 +CH$LINK: KEGG C18696 +CH$LINK: PUBCHEM CID:54698175 +CH$LINK: INCHIKEY KKBGNYHHEIAGOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469214 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-573 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.818 min +MS$FOCUSED_ION: BASE_PEAK 541.1631 +MS$FOCUSED_ION: PRECURSOR_M/Z 541.1632 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0006-0000090000-2a0564a1b6b97af36e20 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 541.1634 C33H24F3O4- 1 541.1632 0.32 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 541.1634 59431232 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094352.txt b/Eawag/MSBNK-Eawag-EQ01094352.txt new file mode 100644 index 00000000000..7a92507a753 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094352.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01094352 +RECORD_TITLE: Flocoumafen; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10943 +CH$NAME: Flocoumafen +CH$NAME: 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H25F3O4 +CH$EXACT_MASS: 542.1705 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)OCC6=CC=C(C=C6)C(F)(F)F +CH$IUPAC: InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2 +CH$LINK: CAS 90035-08-8 +CH$LINK: CHEBI 81894 +CH$LINK: KEGG C18696 +CH$LINK: PUBCHEM CID:54698175 +CH$LINK: INCHIKEY KKBGNYHHEIAGOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469214 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-573 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.818 min +MS$FOCUSED_ION: BASE_PEAK 541.1631 +MS$FOCUSED_ION: PRECURSOR_M/Z 541.1632 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-001l-0409080000-c97c60fe4628253869a6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 161.0244 C9H5O3- 1 161.0244 0.16 + 174.0324 C10H6O3- 1 174.0322 0.69 + 220.0895 C16H12O- 2 220.0894 0.66 + 275.0715 C18H11O3- 2 275.0714 0.39 + 276.0793 C18H12O3- 2 276.0792 0.45 + 291.0666 C18H11O4- 1 291.0663 0.94 + 382.1212 C25H18O4- 1 382.1211 0.33 + 541.1633 C33H24F3O4- 1 541.1632 0.09 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 161.0244 9254990 469 + 174.0324 1428059.6 72 + 220.0895 391167.8 19 + 275.0715 424288 21 + 276.0793 159541 8 + 291.0666 142723.4 7 + 382.1212 19695536 999 + 541.1633 18063962 916 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094353.txt b/Eawag/MSBNK-Eawag-EQ01094353.txt new file mode 100644 index 00000000000..1e90e019888 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094353.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ01094353 +RECORD_TITLE: Flocoumafen; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10943 +CH$NAME: Flocoumafen +CH$NAME: 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H25F3O4 +CH$EXACT_MASS: 542.1705 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)OCC6=CC=C(C=C6)C(F)(F)F +CH$IUPAC: InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2 +CH$LINK: CAS 90035-08-8 +CH$LINK: CHEBI 81894 +CH$LINK: KEGG C18696 +CH$LINK: PUBCHEM CID:54698175 +CH$LINK: INCHIKEY KKBGNYHHEIAGOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469214 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-573 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.818 min +MS$FOCUSED_ION: BASE_PEAK 541.1631 +MS$FOCUSED_ION: PRECURSOR_M/Z 541.1632 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-03di-0921000000-37d2d2c9eb1d96176ce9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0346 C6H5O- 1 93.0346 0.35 + 115.0552 C9H7- 1 115.0553 -0.77 + 117.0345 C8H5O- 1 117.0346 -0.47 + 120.0222 C7H4O2- 2 120.0217 4.75 + 161.0245 C9H5O3- 1 161.0244 0.35 + 174.0323 C10H6O3- 1 174.0322 0.6 + 187.0401 C11H7O3- 1 187.0401 0.08 + 207.082 C15H11O- 2 207.0815 2.42 + 219.0817 C16H11O- 2 219.0815 0.66 + 220.089 C16H12O- 1 220.0894 -1.7 + 247.0766 C17H11O2- 2 247.0765 0.78 + 251.0686 C14H10F3O- 2 251.0689 -1.23 + 261.0924 C18H13O2- 2 261.0921 0.98 + 262.1 C18H14O2- 2 262.0999 0.46 + 275.0716 C18H11O3- 2 275.0714 0.72 + 276.0788 C18H12O3- 1 276.0792 -1.43 + 277.0498 C17H9O4- 1 277.0506 -3.09 + 287.072 C19H11O3- 2 287.0714 2.28 + 288.0792 C16H13FO4- 2 288.0803 -4.07 + 291.0667 C18H11O4- 1 291.0663 1.36 + 367.0975 C24H15O4- 1 367.0976 -0.26 + 381.1133 C25H17O4- 1 381.1132 0.05 + 382.121 C25H18O4- 1 382.1211 -0.07 + 541.1609 C33H24F3O4- 1 541.1632 -4.31 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 93.0346 550514.5 31 + 115.0552 150720.2 8 + 117.0345 325950.8 18 + 120.0222 74706.2 4 + 161.0245 17452710 999 + 174.0323 2661603.8 152 + 187.0401 275292.9 15 + 207.082 164472.4 9 + 219.0817 1797278 102 + 220.089 235589.6 13 + 247.0766 145459.8 8 + 251.0686 151068.8 8 + 261.0924 325611.3 18 + 262.1 326276.2 18 + 275.0716 1729071.2 98 + 276.0788 366164.7 20 + 277.0498 124948 7 + 287.072 722832.3 41 + 288.0792 83285.6 4 + 291.0667 780053.5 44 + 367.0975 1260648 72 + 381.1133 1406735.2 80 + 382.121 1742698.8 99 + 541.1609 110210.5 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094354.txt b/Eawag/MSBNK-Eawag-EQ01094354.txt new file mode 100644 index 00000000000..b9772a838c4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094354.txt @@ -0,0 +1,109 @@ +ACCESSION: MSBNK-Eawag-EQ01094354 +RECORD_TITLE: Flocoumafen; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10943 +CH$NAME: Flocoumafen +CH$NAME: 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H25F3O4 +CH$EXACT_MASS: 542.1705 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)OCC6=CC=C(C=C6)C(F)(F)F +CH$IUPAC: InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2 +CH$LINK: CAS 90035-08-8 +CH$LINK: CHEBI 81894 +CH$LINK: KEGG C18696 +CH$LINK: PUBCHEM CID:54698175 +CH$LINK: INCHIKEY KKBGNYHHEIAGOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469214 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-573 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.818 min +MS$FOCUSED_ION: BASE_PEAK 541.1631 +MS$FOCUSED_ION: PRECURSOR_M/Z 541.1632 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-03di-0950000000-515ae5db7b84afa6e259 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0269 C6H4O- 1 92.0268 1.86 + 93.0346 C6H5O- 1 93.0346 0.59 + 115.0553 C9H7- 1 115.0553 -0.44 + 117.0347 C8H5O- 1 117.0346 0.57 + 119.0503 C8H7O- 1 119.0502 0.47 + 120.0217 C7H4O2- 1 120.0217 -0.01 + 133.0295 C8H5O2- 1 133.0295 -0.34 + 135.0454 C8H7O2- 1 135.0452 1.6 + 143.0499 C10H7O- 1 143.0502 -2.37 + 161.0244 C9H5O3- 1 161.0244 0.07 + 169.0658 C12H9O- 1 169.0659 -0.63 + 171.0451 C11H7O2- 1 171.0452 -0.18 + 174.0322 C10H6O3- 1 174.0322 -0.01 + 187.0395 C11H7O3- 1 187.0401 -2.94 + 207.0813 C15H11O- 1 207.0815 -1.34 + 219.0816 C16H11O- 2 219.0815 0.45 + 231.0827 C14H12FO2- 2 231.0827 0.08 + 233.0972 C17H13O- 1 233.0972 -0.11 + 243.0813 C18H11O- 1 243.0815 -1.14 + 245.0609 C17H9O2- 2 245.0608 0.22 + 245.0971 C18H13O- 1 245.0972 -0.44 + 246.0685 C17H10O2- 1 246.0686 -0.46 + 247.0767 C17H11O2- 2 247.0765 0.85 + 261.0922 C18H13O2- 2 261.0921 0.28 + 275.0714 C18H11O3- 2 275.0714 0.27 + 287.0716 C19H11O3- 2 287.0714 0.68 + 289.0872 C19H13O3- 2 289.087 0.48 + 291.0666 C18H11O4- 1 291.0663 1.05 + 337.1237 C24H17O2- 2 337.1234 0.95 + 339.1018 C23H15O3- 2 339.1027 -2.44 + 367.0983 C24H15O4- 1 367.0976 1.91 + 381.1131 C25H17O4- 1 381.1132 -0.43 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 92.0269 162582.3 11 + 93.0346 1275033.1 88 + 115.0553 266915.6 18 + 117.0347 2510870.2 173 + 119.0503 328239.4 22 + 120.0217 51638.1 3 + 133.0295 67596.3 4 + 135.0454 111388.8 7 + 143.0499 362041.2 25 + 161.0244 14456117 999 + 169.0658 109552.5 7 + 171.0451 101607.4 7 + 174.0322 696176.4 48 + 187.0395 343659.5 23 + 207.0813 341513.3 23 + 219.0816 2557006 176 + 231.0827 287373 19 + 233.0972 345282.3 23 + 243.0813 346884.1 23 + 245.0609 241618.6 16 + 245.0971 496475.7 34 + 246.0685 78961.5 5 + 247.0767 635571.1 43 + 261.0922 899439.6 62 + 275.0714 1310976 90 + 287.0716 867767.1 59 + 289.0872 1885306 130 + 291.0666 799007.4 55 + 337.1237 167263.5 11 + 339.1018 183929.1 12 + 367.0983 511222.7 35 + 381.1131 803473.3 55 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094355.txt b/Eawag/MSBNK-Eawag-EQ01094355.txt new file mode 100644 index 00000000000..485cb502b79 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094355.txt @@ -0,0 +1,109 @@ +ACCESSION: MSBNK-Eawag-EQ01094355 +RECORD_TITLE: Flocoumafen; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10943 +CH$NAME: Flocoumafen +CH$NAME: 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H25F3O4 +CH$EXACT_MASS: 542.1705 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)OCC6=CC=C(C=C6)C(F)(F)F +CH$IUPAC: InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2 +CH$LINK: CAS 90035-08-8 +CH$LINK: CHEBI 81894 +CH$LINK: KEGG C18696 +CH$LINK: PUBCHEM CID:54698175 +CH$LINK: INCHIKEY KKBGNYHHEIAGOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469214 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-573 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.818 min +MS$FOCUSED_ION: BASE_PEAK 541.1631 +MS$FOCUSED_ION: PRECURSOR_M/Z 541.1632 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-02t9-1940000000-dcf76a0caa2ef992d9b6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0267 C6H4O- 1 92.0268 -0.3 + 93.0346 C6H5O- 1 93.0346 -0.15 + 115.0555 C9H7- 1 115.0553 1.35 + 117.0346 C8H5O- 1 117.0346 0.12 + 119.0502 C8H7O- 1 119.0502 -0.36 + 133.0295 C8H5O2- 1 133.0295 -0.11 + 141.0711 C11H9- 1 141.071 1.21 + 143.0503 C10H7O- 1 143.0502 0.09 + 155.0504 C11H7O- 1 155.0502 1.33 + 161.0244 C9H5O3- 1 161.0244 -0.22 + 167.0502 C12H7O- 1 167.0502 -0.15 + 169.0653 C12H9O- 1 169.0659 -3.25 + 171.0453 C11H7O2- 1 171.0452 1.07 + 174.0321 C10H6O3- 1 174.0322 -0.8 + 187.0399 C11H7O3- 1 187.0401 -0.9 + 191.0868 C15H11- 2 191.0866 1.13 + 206.0742 C15H10O- 2 206.0737 2.57 + 207.0813 C15H11O- 1 207.0815 -1.04 + 217.0656 C16H9O- 1 217.0659 -1.47 + 219.0816 C16H11O- 2 219.0815 0.38 + 230.0734 C17H10O- 1 230.0737 -1.52 + 231.0826 C14H12FO2- 2 231.0827 -0.45 + 233.0971 C17H13O- 1 233.0972 -0.57 + 243.0814 C18H11O- 1 243.0815 -0.51 + 245.061 C17H9O2- 2 245.0608 0.97 + 245.0972 C18H13O- 2 245.0972 0.19 + 247.0763 C17H11O2- 1 247.0765 -0.64 + 261.092 C18H13O2- 2 261.0921 -0.42 + 275.0713 C18H11O3- 2 275.0714 -0.17 + 291.0668 C18H11O4- 1 291.0663 1.89 + 335.1092 C21H16FO3- 3 335.1089 0.81 + 337.1226 C24H17O2- 2 337.1234 -2.4 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 92.0267 275955.7 34 + 93.0346 1953804.9 244 + 115.0555 397482.5 49 + 117.0346 7159951.5 897 + 119.0502 432757.3 54 + 133.0295 96418.2 12 + 141.0711 155297.8 19 + 143.0503 903357.2 113 + 155.0504 155564.3 19 + 161.0244 7968095.5 999 + 167.0502 347927.6 43 + 169.0653 223608.5 28 + 171.0453 455239.4 57 + 174.0321 93306.1 11 + 187.0399 201595 25 + 191.0868 70280.1 8 + 206.0742 121619 15 + 207.0813 384187.9 48 + 217.0656 240794.9 30 + 219.0816 2940804.8 368 + 230.0734 116935.7 14 + 231.0826 516513.8 64 + 233.0971 685591.6 85 + 243.0814 726102.2 91 + 245.061 202325.1 25 + 245.0972 442042.5 55 + 247.0763 684010.4 85 + 261.092 602869.3 75 + 275.0713 512369.4 64 + 291.0668 270619.6 33 + 335.1092 102384 12 + 337.1226 88135.4 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094356.txt b/Eawag/MSBNK-Eawag-EQ01094356.txt new file mode 100644 index 00000000000..0088c6ae44f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094356.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ01094356 +RECORD_TITLE: Flocoumafen; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10943 +CH$NAME: Flocoumafen +CH$NAME: 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H25F3O4 +CH$EXACT_MASS: 542.1705 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)OCC6=CC=C(C=C6)C(F)(F)F +CH$IUPAC: InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2 +CH$LINK: CAS 90035-08-8 +CH$LINK: CHEBI 81894 +CH$LINK: KEGG C18696 +CH$LINK: PUBCHEM CID:54698175 +CH$LINK: INCHIKEY KKBGNYHHEIAGOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469214 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-573 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.818 min +MS$FOCUSED_ION: BASE_PEAK 541.1631 +MS$FOCUSED_ION: PRECURSOR_M/Z 541.1632 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-014i-1920000000-607ad2af0c88b16710d3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0269 C6H4O- 1 92.0268 1.61 + 93.0346 C6H5O- 1 93.0346 0.26 + 115.0553 C9H7- 1 115.0553 -0.37 + 117.0346 C8H5O- 1 117.0346 0.31 + 119.0502 C8H7O- 1 119.0502 -0.3 + 133.0294 C8H5O2- 1 133.0295 -0.69 + 141.0712 C11H9- 1 141.071 1.32 + 143.0502 C10H7O- 1 143.0502 -0.23 + 155.0504 C11H7O- 1 155.0502 1.33 + 161.0244 C9H5O3- 1 161.0244 -0.12 + 167.0502 C12H7O- 1 167.0502 -0.06 + 171.0453 C11H7O2- 1 171.0452 1.07 + 206.0737 C15H10O- 1 206.0737 0.05 + 207.0813 C15H11O- 1 207.0815 -1.19 + 219.0815 C16H11O- 1 219.0815 -0.04 + 233.0973 C17H13O- 2 233.0972 0.28 + 243.0815 C18H11O- 2 243.0815 -0.07 + 245.06 C17H9O2- 1 245.0608 -3.14 + 246.0685 C17H10O2- 1 246.0686 -0.4 + 247.0762 C17H11O2- 1 247.0765 -1.13 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 92.0269 278376.1 29 + 93.0346 2295258.5 243 + 115.0553 645317.6 68 + 117.0346 9431201 999 + 119.0502 488803.4 51 + 133.0294 46771.2 4 + 141.0712 162307 17 + 143.0502 1120358 118 + 155.0504 205058.8 21 + 161.0244 2846458.8 301 + 167.0502 455749.1 48 + 171.0453 615790.6 65 + 206.0737 208529.7 22 + 207.0813 305922.8 32 + 219.0815 2161886 228 + 233.0973 410948.4 43 + 243.0815 447232.4 47 + 245.06 108590.1 11 + 246.0685 126441.7 13 + 247.0762 282948.8 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094357.txt b/Eawag/MSBNK-Eawag-EQ01094357.txt new file mode 100644 index 00000000000..0c1fa4ec1f3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094357.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01094357 +RECORD_TITLE: Flocoumafen; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10943 +CH$NAME: Flocoumafen +CH$NAME: 4-hydroxy-3-[3-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H25F3O4 +CH$EXACT_MASS: 542.1705 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)OCC6=CC=C(C=C6)C(F)(F)F +CH$IUPAC: InChI=1S/C33H25F3O4/c34-33(35,36)24-13-9-20(10-14-24)19-39-25-15-11-21(12-16-25)23-17-22-5-1-2-6-26(22)28(18-23)30-31(37)27-7-3-4-8-29(27)40-32(30)38/h1-16,23,28,37H,17-19H2 +CH$LINK: CAS 90035-08-8 +CH$LINK: CHEBI 81894 +CH$LINK: KEGG C18696 +CH$LINK: PUBCHEM CID:54698175 +CH$LINK: INCHIKEY KKBGNYHHEIAGOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469214 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 57-573 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.818 min +MS$FOCUSED_ION: BASE_PEAK 541.1631 +MS$FOCUSED_ION: PRECURSOR_M/Z 541.1632 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-014i-2900000000-ba6df9123cca9210e718 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0396 C5H5- 1 65.0397 -0.65 + 92.0268 C6H4O- 1 92.0268 0.2 + 93.0346 C6H5O- 1 93.0346 0.18 + 115.0553 C9H7- 1 115.0553 -0.37 + 117.0346 C8H5O- 1 117.0346 0.25 + 119.0501 C8H7O- 1 119.0502 -1.39 + 143.0502 C10H7O- 1 143.0502 -0.23 + 161.0246 C9H5O3- 1 161.0244 1.11 + 167.0501 C12H7O- 1 167.0502 -0.88 + 171.0453 C11H7O2- 1 171.0452 0.71 + 206.0735 C15H10O- 1 206.0737 -1.13 + 219.0816 C16H11O- 2 219.0815 0.38 + 230.0738 C17H10O- 2 230.0737 0.27 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 65.0396 131367 22 + 92.0268 136384 23 + 93.0346 2456820 414 + 115.0553 1125925.4 189 + 117.0346 5920234 999 + 119.0501 347170.6 58 + 143.0502 973607.1 164 + 161.0246 147311.6 24 + 167.0501 149891 25 + 171.0453 68066.9 11 + 206.0735 126279.7 21 + 219.0816 468423.9 79 + 230.0738 88876.7 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094410.txt b/Eawag/MSBNK-Eawag-EQ01094410.txt new file mode 100644 index 00000000000..c07d33e8fd4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094410.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01094410 +RECORD_TITLE: Difenacoum; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10944 +CH$NAME: Difenacoum +CH$NAME: 4-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H24O3 +CH$EXACT_MASS: 444.1725 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6 +CH$IUPAC: InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2 +CH$LINK: CAS 56073-07-5 +CH$LINK: CHEBI 80743 +CH$LINK: KEGG C16807 +CH$LINK: PUBCHEM CID:54676884 +CH$LINK: INCHIKEY FVQITOLOYMWVFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469075 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.423 min +MS$FOCUSED_ION: BASE_PEAK 445.1795 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.1798 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0002-0010900000-70a7bee1f2f5db899f60 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 163.0389 C9H7O3+ 1 163.039 -0.16 + 189.0544 C11H9O3+ 1 189.0546 -1.31 + 257.1324 C20H17+ 1 257.1325 -0.12 + 291.1015 C19H15O3+ 1 291.1016 -0.11 + 445.1797 C31H25O3+ 1 445.1798 -0.19 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 163.0389 414395.4 8 + 189.0544 1108285.9 23 + 257.1324 4107187 87 + 291.1015 1739364.8 36 + 445.1797 47085736 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094411.txt b/Eawag/MSBNK-Eawag-EQ01094411.txt new file mode 100644 index 00000000000..1a76eb68059 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094411.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01094411 +RECORD_TITLE: Difenacoum; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10944 +CH$NAME: Difenacoum +CH$NAME: 4-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H24O3 +CH$EXACT_MASS: 444.1725 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6 +CH$IUPAC: InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2 +CH$LINK: CAS 56073-07-5 +CH$LINK: CHEBI 80743 +CH$LINK: KEGG C16807 +CH$LINK: PUBCHEM CID:54676884 +CH$LINK: INCHIKEY FVQITOLOYMWVFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469075 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.423 min +MS$FOCUSED_ION: BASE_PEAK 445.1795 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.1798 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0a4i-0490000000-e1608dc2937af9da7438 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0545 C7H7+ 1 91.0542 2.69 + 117.0701 C9H9+ 1 117.0699 1.68 + 129.0699 C10H9+ 1 129.0699 0.08 + 163.0391 C9H7O3+ 1 163.039 0.59 + 165.0701 C13H9+ 1 165.0699 1.09 + 167.086 C13H11+ 1 167.0855 2.66 + 175.039 C10H7O3+ 1 175.039 0.2 + 179.0855 C14H11+ 1 179.0855 -0.02 + 189.0547 C11H9O3+ 1 189.0546 0.31 + 257.1324 C20H17+ 1 257.1325 -0.48 + 283.1475 C22H19+ 1 283.1481 -2.35 + 291.1016 C19H15O3+ 1 291.1016 0.1 + 341.1174 C23H17O3+ 1 341.1172 0.59 + 445.1796 C31H25O3+ 1 445.1798 -0.46 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 91.0545 235028.6 8 + 117.0701 291651.7 10 + 129.0699 391487.5 14 + 163.0391 607469.3 22 + 165.0701 638699.8 23 + 167.086 389112.8 14 + 175.039 3553329 129 + 179.0855 8603262 313 + 189.0547 2935096.2 107 + 257.1324 27395788 999 + 283.1475 232556.8 8 + 291.1016 5434857 198 + 341.1174 389363.3 14 + 445.1796 2465527 89 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094412.txt b/Eawag/MSBNK-Eawag-EQ01094412.txt new file mode 100644 index 00000000000..4d2afad9f87 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094412.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ01094412 +RECORD_TITLE: Difenacoum; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10944 +CH$NAME: Difenacoum +CH$NAME: 4-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H24O3 +CH$EXACT_MASS: 444.1725 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6 +CH$IUPAC: InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2 +CH$LINK: CAS 56073-07-5 +CH$LINK: CHEBI 80743 +CH$LINK: KEGG C16807 +CH$LINK: PUBCHEM CID:54676884 +CH$LINK: INCHIKEY FVQITOLOYMWVFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469075 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.423 min +MS$FOCUSED_ION: BASE_PEAK 445.1795 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.1798 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-0910000000-585d670c94e28bcdf7d4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 -0.24 + 103.0543 C8H7+ 1 103.0542 0.62 + 107.0492 C7H7O+ 1 107.0491 0.86 + 117.0697 C9H9+ 1 117.0699 -1.32 + 121.0287 C7H5O2+ 1 121.0284 2.23 + 129.0699 C10H9+ 1 129.0699 -0.04 + 163.039 C9H7O3+ 1 163.039 0.12 + 165.0699 C13H9+ 1 165.0699 0.16 + 166.0771 C13H10+ 1 166.0777 -3.5 + 167.0858 C13H11+ 1 167.0855 1.93 + 171.0807 C12H11O+ 1 171.0804 1.3 + 175.039 C10H7O3+ 1 175.039 0.11 + 178.0776 C14H10+ 1 178.0777 -0.62 + 179.0855 C14H11+ 1 179.0855 -0.1 + 189.0548 C11H9O3+ 1 189.0546 0.87 + 242.1086 C19H14+ 1 242.109 -1.66 + 257.1325 C20H17+ 1 257.1325 0.12 + 291.1016 C19H15O3+ 1 291.1016 0.2 + 341.1176 C23H17O3+ 1 341.1172 1.12 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 91.0542 1788806.5 59 + 103.0543 96934.9 3 + 107.0492 281283.3 9 + 117.0697 341489.9 11 + 121.0287 228454.5 7 + 129.0699 825325.4 27 + 163.039 595913.3 19 + 165.0699 4954474.5 163 + 166.0771 121464.1 4 + 167.0858 661811.2 21 + 171.0807 396537.2 13 + 175.039 6870135.5 227 + 178.0776 506489.1 16 + 179.0855 30185264 999 + 189.0548 1504162.1 49 + 242.1086 198121.2 6 + 257.1325 4931993 163 + 291.1016 658893 21 + 341.1176 95966.4 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094413.txt b/Eawag/MSBNK-Eawag-EQ01094413.txt new file mode 100644 index 00000000000..e0c09cd35a9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094413.txt @@ -0,0 +1,101 @@ +ACCESSION: MSBNK-Eawag-EQ01094413 +RECORD_TITLE: Difenacoum; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10944 +CH$NAME: Difenacoum +CH$NAME: 4-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H24O3 +CH$EXACT_MASS: 444.1725 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6 +CH$IUPAC: InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2 +CH$LINK: CAS 56073-07-5 +CH$LINK: CHEBI 80743 +CH$LINK: KEGG C16807 +CH$LINK: PUBCHEM CID:54676884 +CH$LINK: INCHIKEY FVQITOLOYMWVFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469075 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.423 min +MS$FOCUSED_ION: BASE_PEAK 445.1795 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.1798 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-0900000000-1757ef0ae72ded07fedf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0542 C6H7+ 1 79.0542 -0.46 + 91.0542 C7H7+ 1 91.0542 0.01 + 95.0492 C6H7O+ 1 95.0491 1.1 + 103.0543 C8H7+ 1 103.0542 0.55 + 105.0699 C8H9+ 1 105.0699 0.23 + 107.0492 C7H7O+ 1 107.0491 0.57 + 115.0539 C9H7+ 1 115.0542 -2.84 + 117.07 C9H9+ 1 117.0699 1.36 + 121.0286 C7H5O2+ 1 121.0284 1.66 + 128.0623 C10H8+ 1 128.0621 2.32 + 129.07 C10H9+ 1 129.0699 0.91 + 141.0702 C11H9+ 1 141.0699 1.98 + 143.0485 C10H7O+ 1 143.0491 -4.13 + 143.0856 C11H11+ 1 143.0855 0.5 + 163.0391 C9H7O3+ 1 163.039 0.78 + 165.0699 C13H9+ 1 165.0699 -0.02 + 166.078 C13H10+ 1 166.0777 1.74 + 167.0858 C13H11+ 1 167.0855 1.57 + 171.0809 C12H11O+ 1 171.0804 2.46 + 175.039 C10H7O3+ 1 175.039 0.37 + 178.0778 C14H10+ 1 178.0777 0.4 + 179.0855 C14H11+ 1 179.0855 -0.02 + 189.0548 C11H9O3+ 1 189.0546 0.79 + 229.1016 C18H13+ 1 229.1012 1.74 + 241.1013 C19H13+ 1 241.1012 0.34 + 242.1088 C19H14+ 1 242.109 -1.03 + 255.1167 C20H15+ 1 255.1168 -0.39 + 257.1322 C20H17+ 1 257.1325 -1.19 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 79.0542 276174.4 11 + 91.0542 4023514.5 165 + 95.0492 243626.1 10 + 103.0543 885261.1 36 + 105.0699 151736.7 6 + 107.0492 1606536 66 + 115.0539 355719.5 14 + 117.07 280556.2 11 + 121.0286 894286.4 36 + 128.0623 115095.2 4 + 129.07 938873.3 38 + 141.0702 116713.8 4 + 143.0485 100712.3 4 + 143.0856 125029 5 + 163.0391 408494.5 16 + 165.0699 7304785 301 + 166.078 645263.2 26 + 167.0858 650165.7 26 + 171.0809 332089 13 + 175.039 5037671 207 + 178.0778 3509423.2 144 + 179.0855 24222634 999 + 189.0548 669292.2 27 + 229.1016 135737.9 5 + 241.1013 228114.6 9 + 242.1088 705356.3 29 + 255.1167 117530.4 4 + 257.1322 400535.5 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094414.txt b/Eawag/MSBNK-Eawag-EQ01094414.txt new file mode 100644 index 00000000000..6dc82181301 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094414.txt @@ -0,0 +1,109 @@ +ACCESSION: MSBNK-Eawag-EQ01094414 +RECORD_TITLE: Difenacoum; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10944 +CH$NAME: Difenacoum +CH$NAME: 4-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H24O3 +CH$EXACT_MASS: 444.1725 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6 +CH$IUPAC: InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2 +CH$LINK: CAS 56073-07-5 +CH$LINK: CHEBI 80743 +CH$LINK: KEGG C16807 +CH$LINK: PUBCHEM CID:54676884 +CH$LINK: INCHIKEY FVQITOLOYMWVFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469075 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.423 min +MS$FOCUSED_ION: BASE_PEAK 445.1795 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.1798 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-1900000000-8fb56a57dd897efe8f13 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0334 C4H5O+ 1 69.0335 -1.16 + 77.0384 C6H5+ 1 77.0386 -1.98 + 79.0542 C6H7+ 1 79.0542 -0.46 + 91.0542 C7H7+ 1 91.0542 -0.74 + 95.0491 C6H7O+ 1 95.0491 -0.11 + 103.0541 C8H7+ 1 103.0542 -0.78 + 105.0698 C8H9+ 1 105.0699 -0.42 + 107.0491 C7H7O+ 1 107.0491 -0.57 + 115.0541 C9H7+ 1 115.0542 -0.92 + 117.0699 C9H9+ 1 117.0699 0.31 + 121.0283 C7H5O2+ 1 121.0284 -0.61 + 128.0619 C10H8+ 1 128.0621 -1.01 + 129.0697 C10H9+ 1 129.0699 -0.99 + 141.0698 C11H9+ 1 141.0699 -0.61 + 143.085 C11H11+ 1 143.0855 -3.66 + 152.0622 C12H8+ 1 152.0621 0.69 + 163.0383 C9H7O3+ 1 163.039 -4 + 165.0698 C13H9+ 1 165.0699 -0.49 + 166.078 C13H10+ 1 166.0777 1.56 + 167.0856 C13H11+ 1 167.0855 0.56 + 171.0803 C12H11O+ 1 171.0804 -0.58 + 175.0389 C10H7O3+ 1 175.039 -0.33 + 177.0694 C14H9+ 1 177.0699 -2.96 + 178.0776 C14H10+ 1 178.0777 -0.45 + 179.0854 C14H11+ 1 179.0855 -0.53 + 189.0553 C11H9O3+ 1 189.0546 3.45 + 228.0938 C18H12+ 1 228.0934 2 + 239.0854 C19H11+ 1 239.0855 -0.72 + 240.0924 C19H12+ 1 240.0934 -4 + 241.1009 C19H13+ 1 241.1012 -1.06 + 242.109 C19H14+ 1 242.109 -0.03 + 255.1158 C20H15+ 1 255.1168 -3.86 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 69.0334 60805.5 5 + 77.0384 352206.4 29 + 79.0542 1097391.1 92 + 91.0542 5011170 422 + 95.0491 510628.4 43 + 103.0541 1779910.8 150 + 105.0698 158480.4 13 + 107.0491 2251235 189 + 115.0541 512991.5 43 + 117.0699 196460.8 16 + 121.0283 1523151.9 128 + 128.0619 476065.4 40 + 129.0697 762663.1 64 + 141.0698 234342.7 19 + 143.085 98577.2 8 + 152.0622 118045 9 + 163.0383 115434.1 9 + 165.0698 7532719 635 + 166.078 594284.8 50 + 167.0856 579838.8 48 + 171.0803 128409.6 10 + 175.0389 1704564.5 143 + 177.0694 256969.5 21 + 178.0776 9571670 807 + 179.0854 11842750 999 + 189.0553 98071.2 8 + 228.0938 129544.5 10 + 239.0854 106054.5 8 + 240.0924 68150.7 5 + 241.1009 688229.4 58 + 242.109 678513 57 + 255.1158 192124.1 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094415.txt b/Eawag/MSBNK-Eawag-EQ01094415.txt new file mode 100644 index 00000000000..879e6ed2080 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094415.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Eawag-EQ01094415 +RECORD_TITLE: Difenacoum; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10944 +CH$NAME: Difenacoum +CH$NAME: 4-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H24O3 +CH$EXACT_MASS: 444.1725 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6 +CH$IUPAC: InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2 +CH$LINK: CAS 56073-07-5 +CH$LINK: CHEBI 80743 +CH$LINK: KEGG C16807 +CH$LINK: PUBCHEM CID:54676884 +CH$LINK: INCHIKEY FVQITOLOYMWVFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469075 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.423 min +MS$FOCUSED_ION: BASE_PEAK 445.1795 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.1798 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-2900000000-f675014742017005a1e7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.22 + 65.0385 C5H5+ 1 65.0386 -1.05 + 77.0385 C6H5+ 1 77.0386 -0.89 + 79.0542 C6H7+ 1 79.0542 -0.36 + 91.0542 C7H7+ 1 91.0542 -0.57 + 93.0333 C6H5O+ 1 93.0335 -2.58 + 95.0491 C6H7O+ 1 95.0491 -0.43 + 103.0542 C8H7+ 1 103.0542 -0.49 + 105.07 C8H9+ 1 105.0699 1.32 + 107.0491 C7H7O+ 1 107.0491 -0.28 + 115.0543 C9H7+ 1 115.0542 0.74 + 117.0701 C9H9+ 1 117.0699 1.68 + 121.0285 C7H5O2+ 1 121.0284 0.46 + 128.062 C10H8+ 1 128.0621 -0.53 + 129.0699 C10H9+ 1 129.0699 0.2 + 141.0699 C11H9+ 1 141.0699 0.36 + 152.0624 C12H8+ 1 152.0621 2.3 + 153.07 C12H9+ 1 153.0699 0.8 + 165.0698 C13H9+ 1 165.0699 -0.3 + 166.0778 C13H10+ 1 166.0777 0.64 + 175.0387 C10H7O3+ 1 175.039 -1.28 + 176.0618 C14H8+ 1 176.0621 -1.69 + 177.07 C14H9+ 1 177.0699 0.66 + 178.0777 C14H10+ 1 178.0777 -0.28 + 179.0855 C14H11+ 1 179.0855 -0.36 + 202.0775 C16H10+ 1 202.0777 -0.94 + 215.085 C17H11+ 1 215.0855 -2.49 + 228.0934 C18H12+ 1 228.0934 0.06 + 239.0858 C19H11+ 1 239.0855 0.94 + 240.0932 C19H12+ 1 240.0934 -0.51 + 241.1011 C19H13+ 1 241.1012 -0.3 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 53.0385 137869.9 9 + 65.0385 551209.2 37 + 77.0385 1006764.2 68 + 79.0542 1780403.8 121 + 91.0542 5548389.5 377 + 93.0333 174397.3 11 + 95.0491 739905.2 50 + 103.0542 2097312.5 142 + 105.07 153004.6 10 + 107.0491 1623211 110 + 115.0543 590283.5 40 + 117.0701 150958.2 10 + 121.0285 1591571.6 108 + 128.062 814742.6 55 + 129.0699 315191.6 21 + 141.0699 337566.1 22 + 152.0624 283872.9 19 + 153.07 81160 5 + 165.0698 7860672.5 535 + 166.0778 453213.7 30 + 175.0387 448172.3 30 + 176.0618 151298.8 10 + 177.07 473601.1 32 + 178.0777 14674443 999 + 179.0855 4351789.5 296 + 202.0775 154536.7 10 + 215.085 193537.9 13 + 228.0934 117288.2 7 + 239.0858 212015.2 14 + 240.0932 124478.8 8 + 241.1011 1017218.3 69 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094416.txt b/Eawag/MSBNK-Eawag-EQ01094416.txt new file mode 100644 index 00000000000..57e64e644f1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094416.txt @@ -0,0 +1,123 @@ +ACCESSION: MSBNK-Eawag-EQ01094416 +RECORD_TITLE: Difenacoum; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10944 +CH$NAME: Difenacoum +CH$NAME: 4-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H24O3 +CH$EXACT_MASS: 444.1725 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6 +CH$IUPAC: InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2 +CH$LINK: CAS 56073-07-5 +CH$LINK: CHEBI 80743 +CH$LINK: KEGG C16807 +CH$LINK: PUBCHEM CID:54676884 +CH$LINK: INCHIKEY FVQITOLOYMWVFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469075 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.423 min +MS$FOCUSED_ION: BASE_PEAK 445.1795 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.1798 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-00or-3900000000-7e14efea247ca5e60748 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -1.04 + 53.0387 C4H5+ 1 53.0386 1.44 + 65.0385 C5H5+ 1 65.0386 -0.46 + 77.0385 C6H5+ 1 77.0386 -0.49 + 79.0542 C6H7+ 1 79.0542 -0.65 + 91.0542 C7H7+ 1 91.0542 -0.66 + 93.0334 C6H5O+ 1 93.0335 -0.94 + 94.0414 C6H6O+ 1 94.0413 0.42 + 95.0491 C6H7O+ 1 95.0491 -0.59 + 102.0464 C8H6+ 1 102.0464 0.45 + 103.0542 C8H7+ 1 103.0542 -0.41 + 107.049 C7H7O+ 1 107.0491 -0.92 + 115.0542 C9H7+ 1 115.0542 -0.05 + 121.0282 C7H5O2+ 1 121.0284 -1.8 + 127.0541 C10H7+ 1 127.0542 -1.28 + 128.0621 C10H8+ 1 128.0621 0.42 + 129.0698 C10H9+ 1 129.0699 -0.63 + 139.0545 C11H7+ 1 139.0542 1.76 + 141.0703 C11H9+ 1 141.0699 2.74 + 151.0541 C12H7+ 1 151.0542 -0.53 + 152.0621 C12H8+ 1 152.0621 -0.01 + 153.0701 C12H9+ 1 153.0699 1.4 + 163.0545 C13H7+ 1 163.0542 1.73 + 164.0617 C13H8+ 1 164.0621 -1.9 + 165.0698 C13H9+ 1 165.0699 -0.21 + 166.077 C13H10+ 1 166.0777 -4.51 + 169.0648 C12H9O+ 1 169.0648 -0.08 + 176.062 C14H8+ 1 176.0621 -0.04 + 177.0697 C14H9+ 1 177.0699 -0.81 + 178.0776 C14H10+ 1 178.0777 -0.37 + 179.0853 C14H11+ 1 179.0855 -1.38 + 189.0693 C15H9+ 1 189.0699 -3.23 + 202.0778 C16H10+ 1 202.0777 0.72 + 215.0853 C17H11+ 1 215.0855 -1.28 + 226.0777 C18H10+ 1 226.0777 0.1 + 239.0854 C19H11+ 1 239.0855 -0.4 + 240.0932 C19H12+ 1 240.0934 -0.76 + 241.101 C19H13+ 1 241.1012 -0.8 + 253.1019 C20H13+ 1 253.1012 2.83 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 51.0229 405516.8 31 + 53.0387 449399.6 34 + 65.0385 2181824.8 167 + 77.0385 2279955 175 + 79.0542 914911.9 70 + 91.0542 4563364.5 351 + 93.0334 281387.8 21 + 94.0414 128699.6 9 + 95.0491 1804311.1 138 + 102.0464 146402.1 11 + 103.0542 1147727.1 88 + 107.049 217585.3 16 + 115.0542 964410.4 74 + 121.0282 696814.4 53 + 127.0541 171965.9 13 + 128.0621 1087133.8 83 + 129.0698 85824.3 6 + 139.0545 225865.8 17 + 141.0703 159926.3 12 + 151.0541 150359.8 11 + 152.0621 1790631.9 137 + 153.0701 175890.2 13 + 163.0545 106290 8 + 164.0617 525374.8 40 + 165.0698 6384580 491 + 166.077 119782.6 9 + 169.0648 203916.6 15 + 176.062 810230.8 62 + 177.0697 1075080.6 82 + 178.0776 12975341 999 + 179.0853 383027.8 29 + 189.0693 91624.3 7 + 202.0778 193737.8 14 + 215.0853 190334.4 14 + 226.0777 177013.1 13 + 239.0854 504768.8 38 + 240.0932 210304.7 16 + 241.101 660181.7 50 + 253.1019 65158.2 5 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094417.txt b/Eawag/MSBNK-Eawag-EQ01094417.txt new file mode 100644 index 00000000000..d5449386799 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094417.txt @@ -0,0 +1,127 @@ +ACCESSION: MSBNK-Eawag-EQ01094417 +RECORD_TITLE: Difenacoum; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10944 +CH$NAME: Difenacoum +CH$NAME: 4-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H24O3 +CH$EXACT_MASS: 444.1725 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6 +CH$IUPAC: InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2 +CH$LINK: CAS 56073-07-5 +CH$LINK: CHEBI 80743 +CH$LINK: KEGG C16807 +CH$LINK: PUBCHEM CID:54676884 +CH$LINK: INCHIKEY FVQITOLOYMWVFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469075 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.423 min +MS$FOCUSED_ION: BASE_PEAK 445.1795 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.1798 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-00or-5900000000-94dfd133bec39718a1a1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.92 + 51.0229 C4H3+ 1 51.0229 -0.52 + 53.0386 C4H5+ 1 53.0386 1.37 + 63.0229 C5H3+ 1 63.0229 -0.49 + 65.0386 C5H5+ 1 65.0386 -0.34 + 75.0229 C6H3+ 1 75.0229 -0.03 + 77.0385 C6H5+ 1 77.0386 -0.49 + 78.0465 C6H6+ 1 78.0464 1.53 + 79.0544 C6H7+ 1 79.0542 2.05 + 89.0387 C7H5+ 1 89.0386 1.89 + 91.0542 C7H7+ 1 91.0542 -0.24 + 93.0334 C6H5O+ 1 93.0335 -0.45 + 94.0412 C6H6O+ 1 94.0413 -1.45 + 95.0492 C6H7O+ 1 95.0491 0.46 + 102.0465 C8H6+ 1 102.0464 0.75 + 103.0543 C8H7+ 1 103.0542 1.07 + 115.0542 C9H7+ 1 115.0542 -0.19 + 121.0288 C7H5O2+ 1 121.0284 2.92 + 126.0469 C10H6+ 1 126.0464 3.72 + 127.0542 C10H7+ 1 127.0542 -0.2 + 128.062 C10H8+ 1 128.0621 -0.06 + 139.0544 C11H7+ 1 139.0542 1.21 + 141.0697 C11H9+ 1 141.0699 -1.37 + 145.0651 C10H9O+ 1 145.0648 1.95 + 150.0464 C12H6+ 1 150.0464 0.06 + 151.0541 C12H7+ 1 151.0542 -0.73 + 152.062 C12H8+ 1 152.0621 -0.31 + 153.0696 C12H9+ 1 153.0699 -1.49 + 163.0542 C13H7+ 1 163.0542 -0.05 + 164.0621 C13H8+ 1 164.0621 0.24 + 165.0699 C13H9+ 1 165.0699 0.07 + 168.0569 C12H8O+ 1 168.057 -0.55 + 169.065 C12H9O+ 1 169.0648 1.18 + 176.0621 C14H8+ 1 176.0621 0.39 + 177.0697 C14H9+ 1 177.0699 -0.72 + 178.0777 C14H10+ 1 178.0777 -0.2 + 189.0699 C15H9+ 1 189.0699 0.24 + 202.0781 C16H10+ 1 202.0777 2.16 + 215.0856 C17H11+ 1 215.0855 0.49 + 239.0859 C19H11+ 1 239.0855 1.39 + 252.0938 C20H12+ 1 252.0934 1.61 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 50.0152 111364.2 23 + 51.0229 1352542.4 291 + 53.0386 379455 81 + 63.0229 221631.8 47 + 65.0386 3769597.8 811 + 75.0229 155969 33 + 77.0385 2822055.5 607 + 78.0465 71359.7 15 + 79.0544 246595.5 53 + 89.0387 245810.2 52 + 91.0542 2576940 554 + 93.0334 133324.1 28 + 94.0412 138007 29 + 95.0492 1699976 365 + 102.0465 257729.5 55 + 103.0543 314037.7 67 + 115.0542 1665250.6 358 + 121.0288 182766 39 + 126.0469 161389.8 34 + 127.0542 224079.2 48 + 128.062 1310073.9 281 + 139.0544 735692.1 158 + 141.0697 100436.4 21 + 145.0651 109293.3 23 + 150.0464 202494.6 43 + 151.0541 614315.2 132 + 152.062 3902275.8 839 + 153.0696 91972.9 19 + 163.0542 665723.4 143 + 164.0621 1057377 227 + 165.0699 3107406 668 + 168.0569 114070.4 24 + 169.065 550606.2 118 + 176.0621 2432152.5 523 + 177.0697 1788121.6 384 + 178.0777 4642531.5 999 + 189.0699 177201.1 38 + 202.0781 158583.4 34 + 215.0856 157850.2 33 + 239.0859 808652.2 174 + 252.0938 197656.8 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094418.txt b/Eawag/MSBNK-Eawag-EQ01094418.txt new file mode 100644 index 00000000000..3e2ed365e5c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094418.txt @@ -0,0 +1,111 @@ +ACCESSION: MSBNK-Eawag-EQ01094418 +RECORD_TITLE: Difenacoum; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10944 +CH$NAME: Difenacoum +CH$NAME: 4-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H24O3 +CH$EXACT_MASS: 444.1725 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6 +CH$IUPAC: InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2 +CH$LINK: CAS 56073-07-5 +CH$LINK: CHEBI 80743 +CH$LINK: KEGG C16807 +CH$LINK: PUBCHEM CID:54676884 +CH$LINK: INCHIKEY FVQITOLOYMWVFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469075 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-475 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.423 min +MS$FOCUSED_ION: BASE_PEAK 445.1795 +MS$FOCUSED_ION: PRECURSOR_M/Z 445.1798 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0gdi-6900000000-4a474b9d4f7c7f0a1b40 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0151 C4H2+ 1 50.0151 -0.3 + 51.0229 C4H3+ 1 51.0229 -0.52 + 53.0386 C4H5+ 1 53.0386 0.65 + 63.023 C5H3+ 1 63.0229 0.54 + 65.0386 C5H5+ 1 65.0386 -0.11 + 75.023 C6H3+ 1 75.0229 0.99 + 77.0386 C6H5+ 1 77.0386 -0.29 + 78.0465 C6H6+ 1 78.0464 0.75 + 89.0384 C7H5+ 1 89.0386 -1.54 + 91.0542 C7H7+ 1 91.0542 -0.16 + 94.0415 C6H6O+ 1 94.0413 1.47 + 95.0491 C6H7O+ 1 95.0491 -0.59 + 102.0463 C8H6+ 1 102.0464 -0.82 + 103.054 C8H7+ 1 103.0542 -2.63 + 115.0542 C9H7+ 1 115.0542 0.14 + 126.0462 C10H6+ 1 126.0464 -1.85 + 127.0544 C10H7+ 1 127.0542 1.54 + 128.0621 C10H8+ 1 128.0621 0.06 + 139.0541 C11H7+ 1 139.0542 -0.77 + 150.0462 C12H6+ 1 150.0464 -1.26 + 151.0542 C12H7+ 1 151.0542 -0.33 + 152.062 C12H8+ 1 152.0621 -0.31 + 163.0542 C13H7+ 1 163.0542 -0.05 + 164.062 C13H8+ 1 164.0621 -0.5 + 165.0699 C13H9+ 1 165.0699 0.44 + 169.0648 C12H9O+ 1 169.0648 -0.17 + 176.062 C14H8+ 1 176.0621 -0.13 + 177.0698 C14H9+ 1 177.0699 -0.55 + 178.0777 C14H10+ 1 178.0777 -0.28 + 189.0699 C15H9+ 1 189.0699 0.16 + 226.0781 C18H10+ 1 226.0777 1.72 + 239.0858 C19H11+ 1 239.0855 0.94 + 252.0932 C20H12+ 1 252.0934 -0.75 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 50.0151 535077.4 154 + 51.0229 2012333.2 581 + 53.0386 363386.1 105 + 63.023 582891.9 168 + 65.0386 3457347 999 + 75.023 423750.8 122 + 77.0386 1749797 505 + 78.0465 217174.3 62 + 89.0384 480487.2 138 + 91.0542 1038759.6 300 + 94.0415 148039.2 42 + 95.0491 1306008.5 377 + 102.0463 516444.7 149 + 103.054 91448.3 26 + 115.0542 1637887.4 473 + 126.0462 380621.5 109 + 127.0544 217626.9 62 + 128.0621 1092254.6 315 + 139.0541 1104268.9 319 + 150.0462 691768.1 199 + 151.0542 614492.1 177 + 152.062 2936566.2 848 + 163.0542 1159074.6 334 + 164.062 617825 178 + 165.0699 1006530.4 290 + 169.0648 1139396 329 + 176.062 2530400.5 731 + 177.0698 834762.8 241 + 178.0777 910509.3 263 + 189.0699 152838.6 44 + 226.0781 121788.9 35 + 239.0858 396695.5 114 + 252.0932 171813.9 49 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094460.txt b/Eawag/MSBNK-Eawag-EQ01094460.txt new file mode 100644 index 00000000000..b149f2c6111 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094460.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01094460 +RECORD_TITLE: Difenacoum; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10944 +CH$NAME: Difenacoum +CH$NAME: 4-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H24O3 +CH$EXACT_MASS: 444.1725 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6 +CH$IUPAC: InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2 +CH$LINK: CAS 56073-07-5 +CH$LINK: CHEBI 80743 +CH$LINK: KEGG C16807 +CH$LINK: PUBCHEM CID:54676884 +CH$LINK: INCHIKEY FVQITOLOYMWVFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469075 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-473 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.439 min +MS$FOCUSED_ION: BASE_PEAK 443.1649 +MS$FOCUSED_ION: PRECURSOR_M/Z 443.1653 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0006-0000900000-26a0d44eabd132c4a305 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 443.1653 C31H23O3- 1 443.1653 0.16 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 443.1653 55819448 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094461.txt b/Eawag/MSBNK-Eawag-EQ01094461.txt new file mode 100644 index 00000000000..d487745d52f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094461.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01094461 +RECORD_TITLE: Difenacoum; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10944 +CH$NAME: Difenacoum +CH$NAME: 4-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H24O3 +CH$EXACT_MASS: 444.1725 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6 +CH$IUPAC: InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2 +CH$LINK: CAS 56073-07-5 +CH$LINK: CHEBI 80743 +CH$LINK: KEGG C16807 +CH$LINK: PUBCHEM CID:54676884 +CH$LINK: INCHIKEY FVQITOLOYMWVFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469075 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-473 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.439 min +MS$FOCUSED_ION: BASE_PEAK 443.1649 +MS$FOCUSED_ION: PRECURSOR_M/Z 443.1653 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0006-0000900000-ffe2fe1897a9854f6655 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 135.0452 C8H7O2- 1 135.0452 0.47 + 187.0398 C11H7O3- 1 187.0401 -1.31 + 293.1342 C23H17- 1 293.1336 2.29 + 399.1741 C30H23O- 1 399.1754 -3.25 + 443.1653 C31H23O3- 1 443.1653 0.09 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 135.0452 207425.3 4 + 187.0398 101897.1 2 + 293.1342 248337.4 5 + 399.1741 445914.6 8 + 443.1653 49529908 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094462.txt b/Eawag/MSBNK-Eawag-EQ01094462.txt new file mode 100644 index 00000000000..7eee8c2e84a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094462.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ01094462 +RECORD_TITLE: Difenacoum; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10944 +CH$NAME: Difenacoum +CH$NAME: 4-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H24O3 +CH$EXACT_MASS: 444.1725 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6 +CH$IUPAC: InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2 +CH$LINK: CAS 56073-07-5 +CH$LINK: CHEBI 80743 +CH$LINK: KEGG C16807 +CH$LINK: PUBCHEM CID:54676884 +CH$LINK: INCHIKEY FVQITOLOYMWVFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469075 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-473 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.439 min +MS$FOCUSED_ION: BASE_PEAK 443.1649 +MS$FOCUSED_ION: PRECURSOR_M/Z 443.1653 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0006-0331900000-6ba8682497298007b302 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0346 C6H5O- 1 93.0346 -0.23 + 106.0424 C7H6O- 1 106.0424 -0.24 + 117.0348 C8H5O- 1 117.0346 2.14 + 119.0502 C8H7O- 1 119.0502 -0.1 + 135.0452 C8H7O2- 1 135.0452 0.02 + 143.0503 C10H7O- 1 143.0502 0.41 + 161.0243 C9H5O3- 1 161.0244 -0.88 + 187.0401 C11H7O3- 1 187.0401 0 + 219.0814 C16H11O- 1 219.0815 -0.6 + 232.0903 C17H12O- 1 232.0894 3.96 + 245.0977 C18H13O- 1 245.0972 2.24 + 271.1131 C20H15O- 1 271.1128 0.87 + 293.1336 C23H17- 1 293.1336 0.21 + 383.1438 C29H19O- 1 383.1441 -0.81 + 397.1604 C30H21O- 1 397.1598 1.49 + 399.1754 C30H23O- 1 399.1754 -0.12 + 443.1653 C31H23O3- 1 443.1653 0.02 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 93.0346 1099386.2 73 + 106.0424 281761.6 18 + 117.0348 202941.9 13 + 119.0502 283014.2 18 + 135.0452 4009806.2 267 + 143.0503 298730.9 19 + 161.0243 135756.2 9 + 187.0401 1252536.4 83 + 219.0814 948662.7 63 + 232.0903 348081.7 23 + 245.0977 181363.9 12 + 271.1131 78965.7 5 + 293.1336 4107193.5 273 + 383.1438 121670.8 8 + 397.1604 719815.7 47 + 399.1754 1449339.4 96 + 443.1653 14994371 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094463.txt b/Eawag/MSBNK-Eawag-EQ01094463.txt new file mode 100644 index 00000000000..5955adeff31 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094463.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ01094463 +RECORD_TITLE: Difenacoum; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10944 +CH$NAME: Difenacoum +CH$NAME: 4-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H24O3 +CH$EXACT_MASS: 444.1725 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6 +CH$IUPAC: InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2 +CH$LINK: CAS 56073-07-5 +CH$LINK: CHEBI 80743 +CH$LINK: KEGG C16807 +CH$LINK: PUBCHEM CID:54676884 +CH$LINK: INCHIKEY FVQITOLOYMWVFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469075 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-473 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.439 min +MS$FOCUSED_ION: BASE_PEAK 443.1649 +MS$FOCUSED_ION: PRECURSOR_M/Z 443.1653 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-000f-3940000000-22d2f5e52f69024b4b35 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.014 C2H3O2- 1 59.0139 2.73 + 93.0346 C6H5O- 1 93.0346 0.35 + 106.0424 C7H6O- 1 106.0424 -0.31 + 115.0556 C9H7- 1 115.0553 2.81 + 117.0346 C8H5O- 1 117.0346 -0.08 + 119.0502 C8H7O- 1 119.0502 -0.55 + 135.0452 C8H7O2- 1 135.0452 0.13 + 143.0502 C10H7O- 1 143.0502 -0.02 + 161.025 C9H5O3- 1 161.0244 3.67 + 167.0871 C13H11- 1 167.0866 2.63 + 187.04 C11H7O3- 1 187.0401 -0.25 + 217.0666 C16H9O- 1 217.0659 3.31 + 219.0815 C16H11O- 1 219.0815 0.03 + 232.089 C17H12O- 1 232.0894 -1.63 + 245.0979 C18H13O- 1 245.0972 2.99 + 281.1345 C22H17- 1 281.1336 3.37 + 293.1337 C23H17- 1 293.1336 0.31 + 397.1604 C30H21O- 1 397.1598 1.49 + 399.1762 C30H23O- 1 399.1754 2.02 + 443.166 C31H23O3- 1 443.1653 1.6 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 59.014 144778.9 38 + 93.0346 2725819.5 727 + 106.0424 290506.1 77 + 115.0556 135789.2 36 + 117.0346 486907.4 129 + 119.0502 523607.6 139 + 135.0452 3742947.2 999 + 143.0502 1460697 389 + 161.025 108818.3 29 + 167.0871 138418.3 36 + 187.04 918579.6 245 + 217.0666 129729.1 34 + 219.0815 1107430.2 295 + 232.089 237061.3 63 + 245.0979 199586.9 53 + 281.1345 84139.8 22 + 293.1337 2421247.8 646 + 397.1604 524024.3 139 + 399.1762 114885.9 30 + 443.166 417299.2 111 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094464.txt b/Eawag/MSBNK-Eawag-EQ01094464.txt new file mode 100644 index 00000000000..34dd22225a6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094464.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ01094464 +RECORD_TITLE: Difenacoum; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10944 +CH$NAME: Difenacoum +CH$NAME: 4-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H24O3 +CH$EXACT_MASS: 444.1725 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6 +CH$IUPAC: InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2 +CH$LINK: CAS 56073-07-5 +CH$LINK: CHEBI 80743 +CH$LINK: KEGG C16807 +CH$LINK: PUBCHEM CID:54676884 +CH$LINK: INCHIKEY FVQITOLOYMWVFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469075 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-473 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.439 min +MS$FOCUSED_ION: BASE_PEAK 443.1649 +MS$FOCUSED_ION: PRECURSOR_M/Z 443.1653 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0006-6920000000-6dd369d6c98786d0a2ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0138 C2H3O2- 1 59.0139 -0.5 + 65.0398 C5H5- 1 65.0397 1.46 + 92.0271 C6H4O- 1 92.0268 3.68 + 93.0346 C6H5O- 1 93.0346 0.1 + 106.0428 C7H6O- 1 106.0424 3.29 + 115.0553 C9H7- 1 115.0553 -0.51 + 117.0346 C8H5O- 1 117.0346 0.38 + 119.0503 C8H7O- 1 119.0502 0.54 + 135.0453 C8H7O2- 1 135.0452 0.92 + 143.0502 C10H7O- 1 143.0502 -0.13 + 161.025 C9H5O3- 1 161.0244 3.86 + 167.0865 C13H11- 1 167.0866 -0.48 + 187.0399 C11H7O3- 1 187.0401 -1.15 + 217.0666 C16H9O- 1 217.0659 3.24 + 219.0814 C16H11O- 1 219.0815 -0.74 + 231.0816 C17H11O- 1 231.0815 0.08 + 243.0823 C18H11O- 1 243.0815 3 + 293.1337 C23H17- 1 293.1336 0.31 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 59.0138 350765.2 85 + 65.0398 66700.9 16 + 92.0271 144643.1 35 + 93.0346 4087302.5 999 + 106.0428 59875.2 14 + 115.0553 359588.4 87 + 117.0346 661528.7 161 + 119.0503 383692.5 93 + 135.0453 1638655.2 400 + 143.0502 2554773.2 624 + 161.025 89437.1 21 + 167.0865 133941.6 32 + 187.0399 364125.4 88 + 217.0666 168099.6 41 + 219.0814 593070.6 144 + 231.0816 126290.2 30 + 243.0823 77478.3 18 + 293.1337 623672.9 152 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094465.txt b/Eawag/MSBNK-Eawag-EQ01094465.txt new file mode 100644 index 00000000000..2edb816e989 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094465.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01094465 +RECORD_TITLE: Difenacoum; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10944 +CH$NAME: Difenacoum +CH$NAME: 4-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H24O3 +CH$EXACT_MASS: 444.1725 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6 +CH$IUPAC: InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2 +CH$LINK: CAS 56073-07-5 +CH$LINK: CHEBI 80743 +CH$LINK: KEGG C16807 +CH$LINK: PUBCHEM CID:54676884 +CH$LINK: INCHIKEY FVQITOLOYMWVFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469075 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-473 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.439 min +MS$FOCUSED_ION: BASE_PEAK 443.1649 +MS$FOCUSED_ION: PRECURSOR_M/Z 443.1653 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0006-9800000000-c88af3f0f4453bdfaf43 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0139 C2H3O2- 1 59.0139 0.15 + 65.0397 C5H5- 1 65.0397 0.52 + 67.0191 C4H3O- 1 67.0189 2.28 + 92.0267 C6H4O- 1 92.0268 -0.22 + 93.0346 C6H5O- 1 93.0346 0.18 + 115.0553 C9H7- 1 115.0553 0.16 + 117.0345 C8H5O- 1 117.0346 -0.53 + 119.0501 C8H7O- 1 119.0502 -1.39 + 135.045 C8H7O2- 1 135.0452 -0.89 + 143.0502 C10H7O- 1 143.0502 -0.02 + 219.0814 C16H11O- 1 219.0815 -0.6 + 231.0822 C17H11O- 1 231.0815 2.78 + 291.1184 C23H15- 1 291.1179 1.66 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 59.0139 306376.4 68 + 65.0397 127048 28 + 67.0191 133490.3 29 + 92.0267 167344.5 37 + 93.0346 4472271 999 + 115.0553 570410.7 127 + 117.0345 746840.5 166 + 119.0501 215908.7 48 + 135.045 502304.7 112 + 143.0502 2643444.2 590 + 219.0814 274124.2 61 + 231.0822 107001.1 23 + 291.1184 97052.9 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094466.txt b/Eawag/MSBNK-Eawag-EQ01094466.txt new file mode 100644 index 00000000000..8839d743cef --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094466.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01094466 +RECORD_TITLE: Difenacoum; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10944 +CH$NAME: Difenacoum +CH$NAME: 4-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H24O3 +CH$EXACT_MASS: 444.1725 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6 +CH$IUPAC: InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2 +CH$LINK: CAS 56073-07-5 +CH$LINK: CHEBI 80743 +CH$LINK: KEGG C16807 +CH$LINK: PUBCHEM CID:54676884 +CH$LINK: INCHIKEY FVQITOLOYMWVFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469075 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-473 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.439 min +MS$FOCUSED_ION: BASE_PEAK 443.1649 +MS$FOCUSED_ION: PRECURSOR_M/Z 443.1653 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0006-9600000000-3446ba04126503354921 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.014 C2H3O2- 1 59.0139 3.12 + 65.0397 C5H5- 1 65.0397 0.05 + 67.0189 C4H3O- 1 67.0189 -0.91 + 92.0271 C6H4O- 1 92.0268 4.01 + 93.0346 C6H5O- 1 93.0346 0.18 + 115.0553 C9H7- 1 115.0553 0.02 + 117.0345 C8H5O- 1 117.0346 -0.73 + 119.0505 C8H7O- 1 119.0502 2.52 + 143.0502 C10H7O- 1 143.0502 -0.13 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 59.014 178726.6 52 + 65.0397 372264.4 110 + 67.0189 223701.2 66 + 92.0271 92074.5 27 + 93.0346 3373968.8 999 + 115.0553 1134365 335 + 117.0345 417628 123 + 119.0505 61054 18 + 143.0502 1262709.1 373 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094467.txt b/Eawag/MSBNK-Eawag-EQ01094467.txt new file mode 100644 index 00000000000..fdcc1aff012 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094467.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01094467 +RECORD_TITLE: Difenacoum; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10944 +CH$NAME: Difenacoum +CH$NAME: 4-hydroxy-3-[3-(4-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H24O3 +CH$EXACT_MASS: 444.1725 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=CC=C6 +CH$IUPAC: InChI=1S/C31H24O3/c32-30-26-12-6-7-13-28(26)34-31(33)29(30)27-19-24(18-23-10-4-5-11-25(23)27)22-16-14-21(15-17-22)20-8-2-1-3-9-20/h1-17,24,27,32H,18-19H2 +CH$LINK: CAS 56073-07-5 +CH$LINK: CHEBI 80743 +CH$LINK: KEGG C16807 +CH$LINK: PUBCHEM CID:54676884 +CH$LINK: INCHIKEY FVQITOLOYMWVFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10469075 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-473 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.439 min +MS$FOCUSED_ION: BASE_PEAK 443.1649 +MS$FOCUSED_ION: PRECURSOR_M/Z 443.1653 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-00kf-9500000000-77a08906e7965d2a59ca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0139 C2H3O2- 1 59.0139 0.79 + 65.0397 C5H5- 1 65.0397 -0.3 + 67.0188 C4H3O- 1 67.0189 -2.39 + 93.0346 C6H5O- 1 93.0346 -0.15 + 115.0553 C9H7- 1 115.0553 -0.11 + 117.0351 C8H5O- 1 117.0346 4.35 + 143.05 C10H7O- 1 143.0502 -1.73 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 59.0139 82748.1 44 + 65.0397 506575.2 271 + 67.0188 162401.3 87 + 93.0346 1862650.8 999 + 115.0553 1135116.1 608 + 117.0351 135891.4 72 + 143.05 309889.8 166 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094501.txt b/Eawag/MSBNK-Eawag-EQ01094501.txt new file mode 100644 index 00000000000..05d1388916f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094501.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01094501 +RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10945 +CH$NAME: Coumatetralyl +CH$NAME: 4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16O3 +CH$EXACT_MASS: 292.1099 +CH$SMILES: C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O +CH$IUPAC: InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 +CH$LINK: CAS 5836-29-3 +CH$LINK: CHEBI 80742 +CH$LINK: KEGG C16806 +CH$LINK: PUBCHEM CID:54678504 +CH$LINK: INCHIKEY ULSLJYXHZDTLQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10468736 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.203 min +MS$FOCUSED_ION: BASE_PEAK 293.1169 +MS$FOCUSED_ION: PRECURSOR_M/Z 293.1172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0006-0090000000-8bf94eda2dd4ce42c3a5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 293.1171 C19H17O3+ 1 293.1172 -0.29 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 293.1171 368907904 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094502.txt b/Eawag/MSBNK-Eawag-EQ01094502.txt new file mode 100644 index 00000000000..a4c61b845ff --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094502.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01094502 +RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10945 +CH$NAME: Coumatetralyl +CH$NAME: 4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16O3 +CH$EXACT_MASS: 292.1099 +CH$SMILES: C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O +CH$IUPAC: InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 +CH$LINK: CAS 5836-29-3 +CH$LINK: CHEBI 80742 +CH$LINK: KEGG C16806 +CH$LINK: PUBCHEM CID:54678504 +CH$LINK: INCHIKEY ULSLJYXHZDTLQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10468736 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.203 min +MS$FOCUSED_ION: BASE_PEAK 293.1169 +MS$FOCUSED_ION: PRECURSOR_M/Z 293.1172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0006-0390000000-bb7e62ad2c5e28460123 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0543 C7H7+ 1 91.0542 0.68 + 119.0852 C9H11+ 1 119.0855 -2.66 + 131.0856 C10H11+ 1 131.0855 0.23 + 147.0444 C9H7O2+ 1 147.0441 2.33 + 163.0389 C9H7O3+ 1 163.039 -0.16 + 175.039 C10H7O3+ 1 175.039 0.29 + 189.0541 C11H9O3+ 1 189.0546 -3 + 215.07 C13H11O3+ 1 215.0703 -1.08 + 293.1173 C19H17O3+ 1 293.1172 0.12 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 91.0543 14841994 58 + 119.0852 953912.5 3 + 131.0856 12552596 49 + 147.0444 964678.1 3 + 163.0389 9984650 39 + 175.039 68243432 267 + 189.0541 2697870.5 10 + 215.07 2733235.8 10 + 293.1173 255189040 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094503.txt b/Eawag/MSBNK-Eawag-EQ01094503.txt new file mode 100644 index 00000000000..fcb75888ab2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094503.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01094503 +RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10945 +CH$NAME: Coumatetralyl +CH$NAME: 4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16O3 +CH$EXACT_MASS: 292.1099 +CH$SMILES: C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O +CH$IUPAC: InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 +CH$LINK: CAS 5836-29-3 +CH$LINK: CHEBI 80742 +CH$LINK: KEGG C16806 +CH$LINK: PUBCHEM CID:54678504 +CH$LINK: INCHIKEY ULSLJYXHZDTLQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10468736 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.203 min +MS$FOCUSED_ION: BASE_PEAK 293.1169 +MS$FOCUSED_ION: PRECURSOR_M/Z 293.1172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-2910000000-53c8e3cf8087ca737a4e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 -0.07 + 95.0494 C6H7O+ 1 95.0491 2.46 + 105.0699 C8H9+ 1 105.0699 0.3 + 107.0492 C7H7O+ 1 107.0491 0.93 + 119.0858 C9H11+ 1 119.0855 2.27 + 121.0282 C7H5O2+ 1 121.0284 -1.93 + 129.0701 C10H9+ 1 129.0699 1.62 + 131.0856 C10H11+ 1 131.0855 0.34 + 163.0389 C9H7O3+ 1 163.039 -0.44 + 175.039 C10H7O3+ 1 175.039 0.02 + 189.0548 C11H9O3+ 1 189.0546 0.87 + 215.0704 C13H11O3+ 1 215.0703 0.76 + 293.1173 C19H17O3+ 1 293.1172 0.23 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 91.0542 59776020 330 + 95.0494 1088495.9 6 + 105.0699 4259849 23 + 107.0492 4340114 23 + 119.0858 1507142 8 + 121.0282 2757960.5 15 + 129.0701 2096531.6 11 + 131.0856 28792564 159 + 163.0389 12955849 71 + 175.039 180696528 999 + 189.0548 7474255.5 41 + 215.0704 5976649 33 + 293.1173 29658254 163 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094504.txt b/Eawag/MSBNK-Eawag-EQ01094504.txt new file mode 100644 index 00000000000..0b7b015fa55 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094504.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ01094504 +RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10945 +CH$NAME: Coumatetralyl +CH$NAME: 4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16O3 +CH$EXACT_MASS: 292.1099 +CH$SMILES: C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O +CH$IUPAC: InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 +CH$LINK: CAS 5836-29-3 +CH$LINK: CHEBI 80742 +CH$LINK: KEGG C16806 +CH$LINK: PUBCHEM CID:54678504 +CH$LINK: INCHIKEY ULSLJYXHZDTLQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10468736 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.203 min +MS$FOCUSED_ION: BASE_PEAK 293.1169 +MS$FOCUSED_ION: PRECURSOR_M/Z 293.1172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004l-3900000000-18bf1f2f5f63b187cea9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0542 C6H7+ 1 79.0542 -0.46 + 91.0542 C7H7+ 1 91.0542 0.1 + 95.0494 C6H7O+ 1 95.0491 2.22 + 103.0539 C8H7+ 1 103.0542 -2.93 + 105.0698 C8H9+ 1 105.0699 -0.71 + 107.0492 C7H7O+ 1 107.0491 0.43 + 121.0285 C7H5O2+ 1 121.0284 0.91 + 128.0622 C10H8+ 1 128.0621 1.37 + 129.0702 C10H9+ 1 129.0699 2.21 + 131.0856 C10H11+ 1 131.0855 0.46 + 143.0854 C11H11+ 1 143.0855 -1.1 + 147.0445 C9H7O2+ 1 147.0441 2.74 + 163.0392 C9H7O3+ 1 163.039 1.43 + 175.039 C10H7O3+ 1 175.039 0.2 + 189.0547 C11H9O3+ 1 189.0546 0.55 + 215.0709 C13H11O3+ 1 215.0703 2.75 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 79.0542 3704142.5 27 + 91.0542 77832520 572 + 95.0494 3445490.8 25 + 103.0539 1014922.1 7 + 105.0698 5245370 38 + 107.0492 30190770 222 + 121.0285 10057545 73 + 128.0622 1407900 10 + 129.0702 1990056.2 14 + 131.0856 15524837 114 + 143.0854 525687.2 3 + 147.0445 568985.6 4 + 163.0392 5887584 43 + 175.039 135789840 999 + 189.0547 6100387 44 + 215.0709 1751560.5 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094505.txt b/Eawag/MSBNK-Eawag-EQ01094505.txt new file mode 100644 index 00000000000..978cdb4d926 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094505.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ01094505 +RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10945 +CH$NAME: Coumatetralyl +CH$NAME: 4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16O3 +CH$EXACT_MASS: 292.1099 +CH$SMILES: C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O +CH$IUPAC: InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 +CH$LINK: CAS 5836-29-3 +CH$LINK: CHEBI 80742 +CH$LINK: KEGG C16806 +CH$LINK: PUBCHEM CID:54678504 +CH$LINK: INCHIKEY ULSLJYXHZDTLQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10468736 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.203 min +MS$FOCUSED_ION: BASE_PEAK 293.1169 +MS$FOCUSED_ION: PRECURSOR_M/Z 293.1172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-054o-6900000000-d1ce9e4052354010c57c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.59 + 69.0335 C4H5O+ 1 69.0335 0.72 + 77.0386 C6H5+ 1 77.0386 0.1 + 79.0543 C6H7+ 1 79.0542 0.31 + 91.0543 C7H7+ 1 91.0542 0.26 + 95.0131 C5H3O2+ 1 95.0128 3.44 + 95.0492 C6H7O+ 1 95.0491 0.3 + 103.0545 C8H7+ 1 103.0542 2.25 + 105.0698 C8H9+ 1 105.0699 -0.79 + 107.0492 C7H7O+ 1 107.0491 0.57 + 115.0543 C9H7+ 1 115.0542 0.28 + 116.062 C9H8+ 1 116.0621 -0.23 + 121.0284 C7H5O2+ 1 121.0284 0.28 + 128.0623 C10H8+ 1 128.0621 1.85 + 129.0698 C10H9+ 1 129.0699 -0.51 + 131.0856 C10H11+ 1 131.0855 0.93 + 147.0441 C9H7O2+ 1 147.0441 0.57 + 163.0394 C9H7O3+ 1 163.039 2.93 + 175.0391 C10H7O3+ 1 175.039 0.72 + 189.0538 C11H9O3+ 1 189.0546 -4.21 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 65.0386 1633878.2 18 + 69.0335 1013350.7 11 + 77.0386 4388525 49 + 79.0543 19933454 226 + 91.0543 87772120 999 + 95.0131 695527.8 7 + 95.0492 8019246.5 91 + 103.0545 3248820.5 36 + 105.0698 5922591 67 + 107.0492 61004700 694 + 115.0543 849315.5 9 + 116.062 1276424.4 14 + 121.0284 23562296 268 + 128.0623 1953580.4 22 + 129.0698 1762878.6 20 + 131.0856 7186143.5 81 + 147.0441 1088807.1 12 + 163.0394 2786962.2 31 + 175.0391 62632976 712 + 189.0538 2306971 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094506.txt b/Eawag/MSBNK-Eawag-EQ01094506.txt new file mode 100644 index 00000000000..e2fc8ec1858 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094506.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ01094506 +RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10945 +CH$NAME: Coumatetralyl +CH$NAME: 4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16O3 +CH$EXACT_MASS: 292.1099 +CH$SMILES: C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O +CH$IUPAC: InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 +CH$LINK: CAS 5836-29-3 +CH$LINK: CHEBI 80742 +CH$LINK: KEGG C16806 +CH$LINK: PUBCHEM CID:54678504 +CH$LINK: INCHIKEY ULSLJYXHZDTLQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10468736 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.203 min +MS$FOCUSED_ION: BASE_PEAK 293.1169 +MS$FOCUSED_ION: PRECURSOR_M/Z 293.1172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-002f-9600000000-fd9a02e7ba47b59ebb9d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.22 + 65.0386 C5H5+ 1 65.0386 0.48 + 69.0335 C4H5O+ 1 69.0335 0.39 + 77.0386 C6H5+ 1 77.0386 0 + 79.0542 C6H7+ 1 79.0542 0.12 + 91.0542 C7H7+ 1 91.0542 0.01 + 93.0334 C6H5O+ 1 93.0335 -0.78 + 95.0492 C6H7O+ 1 95.0491 0.3 + 103.0542 C8H7+ 1 103.0542 -0.34 + 105.0699 C8H9+ 1 105.0699 0.09 + 107.0492 C7H7O+ 1 107.0491 0.36 + 115.0547 C9H7+ 1 115.0542 3.79 + 116.0621 C9H8+ 1 116.0621 0.29 + 121.0285 C7H5O2+ 1 121.0284 0.65 + 128.062 C10H8+ 1 128.0621 -0.18 + 129.0698 C10H9+ 1 129.0699 -0.28 + 131.0856 C10H11+ 1 131.0855 0.46 + 147.0444 C9H7O2+ 1 147.0441 2.43 + 163.0393 C9H7O3+ 1 163.039 1.81 + 175.0389 C10H7O3+ 1 175.039 -0.24 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 53.0386 2294146.8 24 + 65.0386 5614795 61 + 69.0335 1471332.6 16 + 77.0386 12669304 137 + 79.0542 34744540 378 + 91.0542 91733184 999 + 93.0334 1852262.4 20 + 95.0492 11975035 130 + 103.0542 5402673 58 + 105.0699 4454890.5 48 + 107.0492 45777288 498 + 115.0547 1554783.8 16 + 116.0621 1766309.8 19 + 121.0285 28334124 308 + 128.062 2317857.5 25 + 129.0698 1464552.2 15 + 131.0856 1797734.1 19 + 147.0444 1071919.4 11 + 163.0393 600407.9 6 + 175.0389 15162991 165 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094507.txt b/Eawag/MSBNK-Eawag-EQ01094507.txt new file mode 100644 index 00000000000..42743491103 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094507.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ01094507 +RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10945 +CH$NAME: Coumatetralyl +CH$NAME: 4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16O3 +CH$EXACT_MASS: 292.1099 +CH$SMILES: C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O +CH$IUPAC: InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 +CH$LINK: CAS 5836-29-3 +CH$LINK: CHEBI 80742 +CH$LINK: KEGG C16806 +CH$LINK: PUBCHEM CID:54678504 +CH$LINK: INCHIKEY ULSLJYXHZDTLQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10468736 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.203 min +MS$FOCUSED_ION: BASE_PEAK 293.1169 +MS$FOCUSED_ION: PRECURSOR_M/Z 293.1172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-002f-9100000000-3d55946bdb38cb36e28d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0228 C4H3+ 1 51.0229 -1.71 + 53.0021 C3HO+ 1 53.0022 -0.92 + 53.0386 C4H5+ 1 53.0386 -0.21 + 55.0178 C3H3O+ 1 55.0178 -0.19 + 65.0386 C5H5+ 1 65.0386 -0.11 + 77.0386 C6H5+ 1 77.0386 0 + 79.0543 C6H7+ 1 79.0542 0.31 + 91.0542 C7H7+ 1 91.0542 -0.24 + 93.0335 C6H5O+ 1 93.0335 -0.12 + 95.0491 C6H7O+ 1 95.0491 -0.03 + 103.0543 C8H7+ 1 103.0542 0.47 + 105.0698 C8H9+ 1 105.0699 -0.64 + 107.0492 C7H7O+ 1 107.0491 0.29 + 111.0437 C6H7O2+ 1 111.0441 -3.54 + 115.0542 C9H7+ 1 115.0542 -0.12 + 116.062 C9H8+ 1 116.0621 -0.43 + 121.0286 C7H5O2+ 1 121.0284 1.98 + 128.062 C10H8+ 1 128.0621 -0.77 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 51.0228 2620670.8 34 + 53.0021 845588 11 + 53.0386 4833751 63 + 55.0178 1084667.8 14 + 65.0386 31849964 418 + 77.0386 28241214 371 + 79.0543 25430592 334 + 91.0542 76035424 999 + 93.0335 5864298 77 + 95.0491 19799216 260 + 103.0543 3442389.5 45 + 105.0698 1426686.6 18 + 107.0492 6289303 82 + 111.0437 1311393.9 17 + 115.0542 2808282.8 36 + 116.062 1188162.8 15 + 121.0286 16811456 220 + 128.062 2185814 28 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094508.txt b/Eawag/MSBNK-Eawag-EQ01094508.txt new file mode 100644 index 00000000000..bc099f2636a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094508.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Eawag-EQ01094508 +RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10945 +CH$NAME: Coumatetralyl +CH$NAME: 4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16O3 +CH$EXACT_MASS: 292.1099 +CH$SMILES: C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O +CH$IUPAC: InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 +CH$LINK: CAS 5836-29-3 +CH$LINK: CHEBI 80742 +CH$LINK: KEGG C16806 +CH$LINK: PUBCHEM CID:54678504 +CH$LINK: INCHIKEY ULSLJYXHZDTLQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10468736 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.203 min +MS$FOCUSED_ION: BASE_PEAK 293.1169 +MS$FOCUSED_ION: PRECURSOR_M/Z 293.1172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-016u-9000000000-b861b79b9fa10f7bf572 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 1.84 + 51.0229 C4H3+ 1 51.0229 0.08 + 53.0022 C3HO+ 1 53.0022 0.96 + 53.0386 C4H5+ 1 53.0386 1.08 + 63.023 C5H3+ 1 63.0229 1.08 + 65.0386 C5H5+ 1 65.0386 0.13 + 77.0386 C6H5+ 1 77.0386 0.2 + 79.0543 C6H7+ 1 79.0542 0.6 + 89.0386 C7H5+ 1 89.0386 0.17 + 91.0543 C7H7+ 1 91.0542 0.35 + 93.0334 C6H5O+ 1 93.0335 -0.61 + 94.0414 C6H6O+ 1 94.0413 0.74 + 95.0492 C6H7O+ 1 95.0491 0.46 + 102.0467 C8H6+ 1 102.0464 2.84 + 103.0543 C8H7+ 1 103.0542 0.55 + 111.0442 C6H7O2+ 1 111.0441 1.13 + 115.054 C9H7+ 1 115.0542 -1.84 + 121.0284 C7H5O2+ 1 121.0284 -0.42 + 128.0622 C10H8+ 1 128.0621 1.49 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 50.0152 1044038 15 + 51.0229 12202624 186 + 53.0022 1616016.9 24 + 53.0386 4189885 63 + 63.023 2071236 31 + 65.0386 65411068 999 + 77.0386 31908816 487 + 79.0543 7157633 109 + 89.0386 572933.6 8 + 91.0543 44092916 673 + 93.0334 2886700 44 + 94.0414 1237888.4 18 + 95.0492 19198778 293 + 102.0467 731783.4 11 + 103.0543 1798942.1 27 + 111.0442 1606516 24 + 115.054 3237977.2 49 + 121.0284 4214985.5 64 + 128.0622 1562657.1 23 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094509.txt b/Eawag/MSBNK-Eawag-EQ01094509.txt new file mode 100644 index 00000000000..6670cb2a2f8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094509.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01094509 +RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10945 +CH$NAME: Coumatetralyl +CH$NAME: 4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16O3 +CH$EXACT_MASS: 292.1099 +CH$SMILES: C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O +CH$IUPAC: InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 +CH$LINK: CAS 5836-29-3 +CH$LINK: CHEBI 80742 +CH$LINK: KEGG C16806 +CH$LINK: PUBCHEM CID:54678504 +CH$LINK: INCHIKEY ULSLJYXHZDTLQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10468736 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.203 min +MS$FOCUSED_ION: BASE_PEAK 293.1169 +MS$FOCUSED_ION: PRECURSOR_M/Z 293.1172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-014i-9000000000-a177fce1f5a534719e76 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.015 C4H2+ 1 50.0151 -1.29 + 51.0229 C4H3+ 1 51.0229 0.31 + 53.0023 C3HO+ 1 53.0022 1.75 + 53.0386 C4H5+ 1 53.0386 -0.14 + 63.0229 C5H3+ 1 63.0229 -0.97 + 65.0386 C5H5+ 1 65.0386 0.01 + 77.0386 C6H5+ 1 77.0386 0.3 + 79.0543 C6H7+ 1 79.0542 0.89 + 89.0386 C7H5+ 1 89.0386 0.26 + 91.0542 C7H7+ 1 91.0542 -0.16 + 94.0413 C6H6O+ 1 94.0413 -0.23 + 95.0492 C6H7O+ 1 95.0491 0.54 + 115.054 C9H7+ 1 115.0542 -2.18 + 121.0286 C7H5O2+ 1 121.0284 1.6 + 128.0622 C10H8+ 1 128.0621 0.89 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 50.015 3844408 63 + 51.0229 21279766 352 + 53.0023 1330968 22 + 53.0386 3395156 56 + 63.0229 3870044.8 64 + 65.0386 60350312 999 + 77.0386 17401822 288 + 79.0543 1866157 30 + 89.0386 865460.5 14 + 91.0542 16962122 280 + 94.0413 924992.5 15 + 95.0492 11407496 188 + 115.054 2253915 37 + 121.0286 829316 13 + 128.0622 881111.3 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094551.txt b/Eawag/MSBNK-Eawag-EQ01094551.txt new file mode 100644 index 00000000000..6e4941f0e11 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094551.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01094551 +RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10945 +CH$NAME: Coumatetralyl +CH$NAME: 4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16O3 +CH$EXACT_MASS: 292.1099 +CH$SMILES: C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O +CH$IUPAC: InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 +CH$LINK: CAS 5836-29-3 +CH$LINK: CHEBI 80742 +CH$LINK: KEGG C16806 +CH$LINK: PUBCHEM CID:54678504 +CH$LINK: INCHIKEY ULSLJYXHZDTLQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10468736 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-318 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.214 min +MS$FOCUSED_ION: BASE_PEAK 291.1025 +MS$FOCUSED_ION: PRECURSOR_M/Z 291.1027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0006-0090000000-ca1aa32d25f3f0b515b8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 291.1029 C19H15O3- 1 291.1027 0.71 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 291.1029 338665120 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094552.txt b/Eawag/MSBNK-Eawag-EQ01094552.txt new file mode 100644 index 00000000000..695aa1073b2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094552.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01094552 +RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10945 +CH$NAME: Coumatetralyl +CH$NAME: 4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16O3 +CH$EXACT_MASS: 292.1099 +CH$SMILES: C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O +CH$IUPAC: InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 +CH$LINK: CAS 5836-29-3 +CH$LINK: CHEBI 80742 +CH$LINK: KEGG C16806 +CH$LINK: PUBCHEM CID:54678504 +CH$LINK: INCHIKEY ULSLJYXHZDTLQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10468736 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-318 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.214 min +MS$FOCUSED_ION: BASE_PEAK 291.1025 +MS$FOCUSED_ION: PRECURSOR_M/Z 291.1027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0006-0090000000-747a82a23bb898708331 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.0712 C11H9- 1 141.071 1.42 + 247.1126 C18H15O- 1 247.1128 -1.04 + 291.1028 C19H15O3- 1 291.1027 0.5 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 141.0712 1318142.6 4 + 247.1126 6560549.5 21 + 291.1028 304364000 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094553.txt b/Eawag/MSBNK-Eawag-EQ01094553.txt new file mode 100644 index 00000000000..870194c4f8e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094553.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01094553 +RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10945 +CH$NAME: Coumatetralyl +CH$NAME: 4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16O3 +CH$EXACT_MASS: 292.1099 +CH$SMILES: C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O +CH$IUPAC: InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 +CH$LINK: CAS 5836-29-3 +CH$LINK: CHEBI 80742 +CH$LINK: KEGG C16806 +CH$LINK: PUBCHEM CID:54678504 +CH$LINK: INCHIKEY ULSLJYXHZDTLQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10468736 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-318 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.214 min +MS$FOCUSED_ION: BASE_PEAK 291.1025 +MS$FOCUSED_ION: PRECURSOR_M/Z 291.1027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0006-0390000000-d5df96462b15046df491 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0347 C6H5O- 1 93.0346 1.58 + 106.0424 C7H6O- 1 106.0424 0.2 + 119.0502 C8H7O- 1 119.0502 -0.17 + 135.0451 C8H7O2- 1 135.0452 -0.43 + 141.071 C11H9- 1 141.071 0.02 + 143.0508 C10H7O- 1 143.0502 3.71 + 187.0401 C11H7O3- 1 187.0401 -0.09 + 219.0815 C16H11O- 1 219.0815 -0.25 + 245.0973 C18H13O- 1 245.0972 0.31 + 247.1129 C18H15O- 1 247.1128 0.07 + 263.1074 C18H15O2- 1 263.1078 -1.33 + 291.1028 C19H15O3- 1 291.1027 0.39 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 93.0347 1217828.6 7 + 106.0424 16258757 101 + 119.0502 4324296 26 + 135.0451 10066184 62 + 141.071 39550424 245 + 143.0508 842772.6 5 + 187.0401 7100523 44 + 219.0815 7155740.5 44 + 245.0973 2612461 16 + 247.1129 43994668 273 + 263.1074 4774478.5 29 + 291.1028 160765088 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094554.txt b/Eawag/MSBNK-Eawag-EQ01094554.txt new file mode 100644 index 00000000000..2ad6c4f981b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094554.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01094554 +RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10945 +CH$NAME: Coumatetralyl +CH$NAME: 4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16O3 +CH$EXACT_MASS: 292.1099 +CH$SMILES: C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O +CH$IUPAC: InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 +CH$LINK: CAS 5836-29-3 +CH$LINK: CHEBI 80742 +CH$LINK: KEGG C16806 +CH$LINK: PUBCHEM CID:54678504 +CH$LINK: INCHIKEY ULSLJYXHZDTLQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10468736 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-318 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.214 min +MS$FOCUSED_ION: BASE_PEAK 291.1025 +MS$FOCUSED_ION: PRECURSOR_M/Z 291.1027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0006-0940000000-4d09072d7cfa62ffbdd0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0346 C6H5O- 1 93.0346 -0.39 + 106.0424 C7H6O- 1 106.0424 0.2 + 117.0342 C8H5O- 1 117.0346 -3.21 + 119.0504 C8H7O- 1 119.0502 1.11 + 135.0452 C8H7O2- 1 135.0452 0.02 + 141.071 C11H9- 1 141.071 0.02 + 143.0502 C10H7O- 1 143.0502 -0.55 + 167.0866 C13H11- 1 167.0866 0.07 + 187.04 C11H7O3- 1 187.0401 -0.25 + 219.0814 C16H11O- 1 219.0815 -0.46 + 245.0969 C18H13O- 1 245.0972 -1.25 + 247.1129 C18H15O- 1 247.1128 0.38 + 263.1078 C18H15O2- 1 263.1078 0.06 + 291.1027 C19H15O3- 1 291.1027 -0.03 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 93.0346 7595916 114 + 106.0424 25310458 380 + 117.0342 1311932.2 19 + 119.0504 6376311.5 95 + 135.0452 15161335 228 + 141.071 66369904 999 + 143.0502 9733532 146 + 167.0866 1036918.6 15 + 187.04 8792111 132 + 219.0814 9866688 148 + 245.0969 9187772 138 + 247.1129 19571028 294 + 263.1078 1646296.9 24 + 291.1027 21877944 329 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094555.txt b/Eawag/MSBNK-Eawag-EQ01094555.txt new file mode 100644 index 00000000000..e87a96f2ec8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094555.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01094555 +RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10945 +CH$NAME: Coumatetralyl +CH$NAME: 4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16O3 +CH$EXACT_MASS: 292.1099 +CH$SMILES: C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O +CH$IUPAC: InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 +CH$LINK: CAS 5836-29-3 +CH$LINK: CHEBI 80742 +CH$LINK: KEGG C16806 +CH$LINK: PUBCHEM CID:54678504 +CH$LINK: INCHIKEY ULSLJYXHZDTLQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10468736 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-318 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.214 min +MS$FOCUSED_ION: BASE_PEAK 291.1025 +MS$FOCUSED_ION: PRECURSOR_M/Z 291.1027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0006-1910000000-6c3cc14fd6e53d5bd9fe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.014 C2H3O2- 1 59.0139 2.99 + 92.0269 C6H4O- 1 92.0268 1.86 + 93.0345 C6H5O- 1 93.0346 -0.72 + 106.0424 C7H6O- 1 106.0424 0.27 + 115.0557 C9H7- 1 115.0553 3.27 + 117.0344 C8H5O- 1 117.0346 -1.9 + 119.0502 C8H7O- 1 119.0502 -0.17 + 135.0452 C8H7O2- 1 135.0452 0.13 + 141.071 C11H9- 1 141.071 -0.09 + 143.0502 C10H7O- 1 143.0502 -0.23 + 187.04 C11H7O3- 1 187.0401 -0.17 + 219.0818 C16H11O- 1 219.0815 1.14 + 245.0972 C18H13O- 1 245.0972 0.06 + 247.1133 C18H15O- 1 247.1128 1.68 + 291.102 C19H15O3- 1 291.1027 -2.44 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 59.014 839728.9 20 + 92.0269 2066504.9 51 + 93.0345 12468134 309 + 106.0424 11590950 287 + 115.0557 626577.9 15 + 117.0344 2745682 68 + 119.0502 8035687 199 + 135.0452 7217281 179 + 141.071 40259312 999 + 143.0502 25819238 640 + 187.04 4127096.2 102 + 219.0818 5656373 140 + 245.0972 11410222 283 + 247.1133 2801644.8 69 + 291.102 1257517 31 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094556.txt b/Eawag/MSBNK-Eawag-EQ01094556.txt new file mode 100644 index 00000000000..9cc96be69f8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094556.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ01094556 +RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10945 +CH$NAME: Coumatetralyl +CH$NAME: 4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16O3 +CH$EXACT_MASS: 292.1099 +CH$SMILES: C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O +CH$IUPAC: InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 +CH$LINK: CAS 5836-29-3 +CH$LINK: CHEBI 80742 +CH$LINK: KEGG C16806 +CH$LINK: PUBCHEM CID:54678504 +CH$LINK: INCHIKEY ULSLJYXHZDTLQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10468736 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-318 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.214 min +MS$FOCUSED_ION: BASE_PEAK 291.1025 +MS$FOCUSED_ION: PRECURSOR_M/Z 291.1027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0006-2910000000-60c232427ae0ac496505 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.014 C2H3O2- 1 59.0139 2.02 + 67.019 C4H3O- 1 67.0189 0.35 + 92.0268 C6H4O- 1 92.0268 0.11 + 93.0346 C6H5O- 1 93.0346 -0.23 + 106.0423 C7H6O- 1 106.0424 -1.24 + 115.0556 C9H7- 1 115.0553 2.21 + 117.0345 C8H5O- 1 117.0346 -0.4 + 119.0501 C8H7O- 1 119.0502 -1.13 + 129.0715 C10H9- 1 129.071 3.89 + 135.0451 C8H7O2- 1 135.0452 -0.43 + 141.0709 C11H9- 1 141.071 -0.74 + 143.0503 C10H7O- 1 143.0502 0.3 + 187.0402 C11H7O3- 1 187.0401 0.97 + 219.0814 C16H11O- 1 219.0815 -0.81 + 243.0816 C18H11O- 1 243.0815 0.12 + 245.0971 C18H13O- 1 245.0972 -0.5 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 59.014 748998.2 23 + 67.019 601516.8 18 + 92.0268 2216757.8 68 + 93.0346 15224216 468 + 106.0423 2421974.2 74 + 115.0556 2090461.5 64 + 117.0345 3163907.5 97 + 119.0501 5616875.5 173 + 129.0715 699833.1 21 + 135.0451 2396470.2 73 + 141.0709 15817476 487 + 143.0503 32431964 999 + 187.0402 873527.4 26 + 219.0814 2169120.2 66 + 243.0816 2787614.5 85 + 245.0971 7819626 240 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094557.txt b/Eawag/MSBNK-Eawag-EQ01094557.txt new file mode 100644 index 00000000000..5a17c6ee65f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094557.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01094557 +RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10945 +CH$NAME: Coumatetralyl +CH$NAME: 4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16O3 +CH$EXACT_MASS: 292.1099 +CH$SMILES: C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O +CH$IUPAC: InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 +CH$LINK: CAS 5836-29-3 +CH$LINK: CHEBI 80742 +CH$LINK: KEGG C16806 +CH$LINK: PUBCHEM CID:54678504 +CH$LINK: INCHIKEY ULSLJYXHZDTLQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10468736 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-318 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.214 min +MS$FOCUSED_ION: BASE_PEAK 291.1025 +MS$FOCUSED_ION: PRECURSOR_M/Z 291.1027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0006-3900000000-09b85ef79082a5b741b1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0139 C2H3O2- 1 59.0139 0.6 + 65.0398 C5H5- 1 65.0397 2.63 + 67.019 C4H3O- 1 67.0189 0.23 + 92.0268 C6H4O- 1 92.0268 0.78 + 93.0346 C6H5O- 1 93.0346 -0.31 + 115.0553 C9H7- 1 115.0553 0.22 + 117.0346 C8H5O- 1 117.0346 -0.01 + 119.0508 C8H7O- 1 119.0502 4.9 + 141.0712 C11H9- 1 141.071 1.75 + 143.0502 C10H7O- 1 143.0502 -0.23 + 243.0817 C18H11O- 1 243.0815 0.68 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 59.0139 617253.5 23 + 65.0398 1845574.1 69 + 67.019 997546.1 37 + 92.0268 1048558.5 39 + 93.0346 11653614 438 + 115.0553 9729243 365 + 117.0346 2403736 90 + 119.0508 1227327.1 46 + 141.0712 3455463.8 129 + 143.0502 26567148 999 + 243.0817 1146390 43 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094558.txt b/Eawag/MSBNK-Eawag-EQ01094558.txt new file mode 100644 index 00000000000..75f2bedc710 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094558.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01094558 +RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10945 +CH$NAME: Coumatetralyl +CH$NAME: 4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16O3 +CH$EXACT_MASS: 292.1099 +CH$SMILES: C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O +CH$IUPAC: InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 +CH$LINK: CAS 5836-29-3 +CH$LINK: CHEBI 80742 +CH$LINK: KEGG C16806 +CH$LINK: PUBCHEM CID:54678504 +CH$LINK: INCHIKEY ULSLJYXHZDTLQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10468736 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-318 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.214 min +MS$FOCUSED_ION: BASE_PEAK 291.1025 +MS$FOCUSED_ION: PRECURSOR_M/Z 291.1027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-014l-3900000000-78aa1627f68bd977cc4a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0397 C5H5- 1 65.0397 0.41 + 67.0189 C4H3O- 1 67.0189 -0.45 + 93.0346 C6H5O- 1 93.0346 0.26 + 115.0553 C9H7- 1 115.0553 0.09 + 143.0502 C10H7O- 1 143.0502 -0.02 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 65.0397 2259856 146 + 67.0189 620600.7 40 + 93.0346 6666560.5 431 + 115.0553 15417218 999 + 143.0502 9118853 590 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094559.txt b/Eawag/MSBNK-Eawag-EQ01094559.txt new file mode 100644 index 00000000000..291030d7535 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094559.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01094559 +RECORD_TITLE: Coumatetralyl; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10945 +CH$NAME: Coumatetralyl +CH$NAME: 4-hydroxy-3-(1,2,3,4-tetrahydronaphthalen-1-yl)chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16O3 +CH$EXACT_MASS: 292.1099 +CH$SMILES: C1CC(C2=CC=CC=C2C1)C3=C(C4=CC=CC=C4OC3=O)O +CH$IUPAC: InChI=1S/C19H16O3/c20-18-15-9-3-4-11-16(15)22-19(21)17(18)14-10-5-7-12-6-1-2-8-13(12)14/h1-4,6,8-9,11,14,20H,5,7,10H2 +CH$LINK: CAS 5836-29-3 +CH$LINK: CHEBI 80742 +CH$LINK: KEGG C16806 +CH$LINK: PUBCHEM CID:54678504 +CH$LINK: INCHIKEY ULSLJYXHZDTLQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10468736 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-318 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.214 min +MS$FOCUSED_ION: BASE_PEAK 291.1025 +MS$FOCUSED_ION: PRECURSOR_M/Z 291.1027 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-014i-2900000000-e18a2af9068e08cda18e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.019 C4H3O- 1 67.0189 1.03 + 93.0345 C6H5O- 1 93.0346 -0.72 + 115.0553 C9H7- 1 115.0553 -0.24 + 143.0504 C10H7O- 1 143.0502 0.94 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 67.019 703578.9 80 + 93.0345 2166346.8 248 + 115.0553 8692509 999 + 143.0504 1573655.8 180 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094610.txt b/Eawag/MSBNK-Eawag-EQ01094610.txt new file mode 100644 index 00000000000..ab631b487f6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094610.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01094610 +RECORD_TITLE: Brodifacoum; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10946 +CH$NAME: Brodifacoum +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO3 +CH$EXACT_MASS: 522.0831 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2 +CH$LINK: CAS 13356-08-6 +CH$LINK: CHEBI 81892 +CH$LINK: KEGG C18694 +CH$LINK: PUBCHEM CID:54680676 +CH$LINK: INCHIKEY VEUZZDOCACZPRY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10444663 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-555 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.530 min +MS$FOCUSED_ION: BASE_PEAK 523.0906 +MS$FOCUSED_ION: PRECURSOR_M/Z 523.0903 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-00di-0000090000-6cf1eaaf60475f935c94 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 163.0391 C9H7O3+ 1 163.039 0.5 + 175.0392 C10H7O3+ 1 175.039 1.33 + 189.0547 C11H9O3+ 1 189.0546 0.23 + 291.1017 C19H15O3+ 1 291.1016 0.31 + 335.0432 C20H16Br+ 1 335.043 0.52 + 361.0581 C22H18Br+ 1 361.0586 -1.51 + 523.0904 C31H24BrO3+ 1 523.0903 0.11 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 163.0391 80841.2 4 + 175.0392 40318 2 + 189.0547 455576.4 22 + 291.1017 458753.1 22 + 335.0432 1772113.2 88 + 361.0581 31849.6 1 + 523.0904 20022192 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094611.txt b/Eawag/MSBNK-Eawag-EQ01094611.txt new file mode 100644 index 00000000000..8ca83acee27 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094611.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Eawag-EQ01094611 +RECORD_TITLE: Brodifacoum; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10946 +CH$NAME: Brodifacoum +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO3 +CH$EXACT_MASS: 522.0831 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2 +CH$LINK: CAS 13356-08-6 +CH$LINK: CHEBI 81892 +CH$LINK: KEGG C18694 +CH$LINK: PUBCHEM CID:54680676 +CH$LINK: INCHIKEY VEUZZDOCACZPRY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10444663 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-555 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.530 min +MS$FOCUSED_ION: BASE_PEAK 523.0906 +MS$FOCUSED_ION: PRECURSOR_M/Z 523.0903 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-000i-0539000000-6ef07259116e8b05ad65 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0543 C7H7+ 1 91.0542 0.35 + 117.0697 C9H9+ 1 117.0699 -1.32 + 129.0703 C10H9+ 1 129.0699 2.92 + 163.0389 C9H7O3+ 1 163.039 -0.72 + 165.0699 C13H9+ 1 165.0699 0.07 + 175.039 C10H7O3+ 1 175.039 0.29 + 178.0777 C14H10+ 1 178.0777 0.23 + 179.0858 C14H11+ 1 179.0855 1.6 + 189.0545 C11H9O3+ 1 189.0546 -0.42 + 242.9811 C13H8Br+ 1 242.9804 2.86 + 244.9952 C13H10Br+ 1 244.996 -3.48 + 256.1247 C20H16+ 1 256.1247 0.16 + 256.9965 C14H10Br+ 1 256.996 1.87 + 291.1017 C19H15O3+ 1 291.1016 0.41 + 335.0431 C20H16Br+ 1 335.043 0.34 + 361.0602 C22H18Br+ 1 361.0586 4.4 + 419.0281 C23H16BrO3+ 1 419.0277 0.79 + 523.0908 C31H24BrO3+ 1 523.0903 0.93 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 91.0543 141092.6 13 + 117.0697 93456.7 8 + 129.0703 93881.1 8 + 163.0389 158447.3 14 + 165.0699 765236.2 71 + 175.039 1601001.2 149 + 178.0777 2546312.2 237 + 179.0858 77563.5 7 + 189.0545 1348396.2 125 + 242.9811 212513 19 + 244.9952 136242.2 12 + 256.1247 1790284.4 166 + 256.9965 242647.3 22 + 291.1017 1288094.6 120 + 335.0431 10715148 999 + 361.0602 46972.7 4 + 419.0281 225054.8 20 + 523.0908 651744.8 60 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094612.txt b/Eawag/MSBNK-Eawag-EQ01094612.txt new file mode 100644 index 00000000000..0a690800283 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094612.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ01094612 +RECORD_TITLE: Brodifacoum; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10946 +CH$NAME: Brodifacoum +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO3 +CH$EXACT_MASS: 522.0831 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2 +CH$LINK: CAS 13356-08-6 +CH$LINK: CHEBI 81892 +CH$LINK: KEGG C18694 +CH$LINK: PUBCHEM CID:54680676 +CH$LINK: INCHIKEY VEUZZDOCACZPRY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10444663 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-555 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.530 min +MS$FOCUSED_ION: BASE_PEAK 523.0906 +MS$FOCUSED_ION: PRECURSOR_M/Z 523.0903 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-056r-0950000000-cf9903263754b6f18ee0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 -0.16 + 103.0542 C8H7+ 1 103.0542 0.18 + 107.0491 C7H7O+ 1 107.0491 -0.64 + 117.0693 C9H9+ 1 117.0699 -4.58 + 121.0282 C7H5O2+ 1 121.0284 -1.3 + 129.0699 C10H9+ 1 129.0699 0.31 + 143.0489 C10H7O+ 1 143.0491 -2 + 163.0392 C9H7O3+ 1 163.039 1.71 + 165.0699 C13H9+ 1 165.0699 0.16 + 168.9647 C7H6Br+ 1 168.9647 0.02 + 171.0804 C12H11O+ 1 171.0804 -0.31 + 175.039 C10H7O3+ 1 175.039 0.29 + 178.0777 C14H10+ 1 178.0777 0.15 + 179.0852 C14H11+ 1 179.0855 -2.06 + 189.0546 C11H9O3+ 1 189.0546 0.15 + 228.0937 C18H12+ 1 228.0934 1.33 + 241.1009 C19H13+ 1 241.1012 -0.99 + 242.9806 C13H8Br+ 1 242.9804 0.78 + 244.9962 C13H10Br+ 1 244.996 0.75 + 255.1169 C20H15+ 1 255.1168 0.2 + 256.1247 C20H16+ 1 256.1247 0.04 + 256.9957 C14H10Br+ 1 256.996 -1.33 + 335.0431 C20H16Br+ 1 335.043 0.34 + 419.0266 C23H16BrO3+ 1 419.0277 -2.71 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 91.0542 611225.6 118 + 103.0542 80603.4 15 + 107.0491 142555 27 + 117.0693 92270.2 17 + 121.0282 133042 25 + 129.0699 183720.6 35 + 143.0489 39203.9 7 + 163.0392 132249.8 25 + 165.0699 2654171.8 514 + 168.9647 59008.5 11 + 171.0804 118337.8 22 + 175.039 2197665 425 + 178.0777 5157414.5 999 + 179.0852 246222.3 47 + 189.0546 795298.7 154 + 228.0937 21222.4 4 + 241.1009 279643.1 54 + 242.9806 797766.2 154 + 244.9962 181867.6 35 + 255.1169 451769.8 87 + 256.1247 5092364 986 + 256.9957 218311 42 + 335.0431 944165.1 182 + 419.0266 36206.9 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094613.txt b/Eawag/MSBNK-Eawag-EQ01094613.txt new file mode 100644 index 00000000000..a83b2683339 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094613.txt @@ -0,0 +1,111 @@ +ACCESSION: MSBNK-Eawag-EQ01094613 +RECORD_TITLE: Brodifacoum; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10946 +CH$NAME: Brodifacoum +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO3 +CH$EXACT_MASS: 522.0831 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2 +CH$LINK: CAS 13356-08-6 +CH$LINK: CHEBI 81892 +CH$LINK: KEGG C18694 +CH$LINK: PUBCHEM CID:54680676 +CH$LINK: INCHIKEY VEUZZDOCACZPRY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10444663 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-555 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.530 min +MS$FOCUSED_ION: BASE_PEAK 523.0906 +MS$FOCUSED_ION: PRECURSOR_M/Z 523.0903 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-05r3-1960000000-35f22a59430aa6698f4d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0334 C4H5O+ 1 69.0335 -1.49 + 79.0542 C6H7+ 1 79.0542 -0.46 + 91.0542 C7H7+ 1 91.0542 -0.32 + 95.0492 C6H7O+ 1 95.0491 1.02 + 103.0541 C8H7+ 1 103.0542 -1.08 + 107.0491 C7H7O+ 1 107.0491 -0.71 + 115.0541 C9H7+ 1 115.0542 -1.12 + 117.0699 C9H9+ 1 117.0699 0.05 + 121.0284 C7H5O2+ 1 121.0284 -0.42 + 128.0621 C10H8+ 1 128.0621 0.42 + 129.0696 C10H9+ 1 129.0699 -1.81 + 141.0701 C11H9+ 1 141.0699 1.77 + 143.0491 C10H7O+ 1 143.0491 -0.51 + 143.0857 C11H11+ 1 143.0855 1.14 + 163.0389 C9H7O3+ 1 163.039 -0.63 + 165.0698 C13H9+ 1 165.0699 -0.39 + 168.9645 C7H6Br+ 1 168.9647 -1.34 + 171.0807 C12H11O+ 1 171.0804 1.56 + 175.0389 C10H7O3+ 1 175.039 -0.33 + 178.0776 C14H10+ 1 178.0777 -0.37 + 179.0855 C14H11+ 1 179.0855 -0.36 + 189.0543 C11H9O3+ 1 189.0546 -1.79 + 215.0856 C17H11+ 1 215.0855 0.35 + 220.0882 C16H12O+ 1 220.0883 -0.11 + 239.0865 C19H11+ 1 239.0855 4.13 + 240.0934 C19H12+ 1 240.0934 0 + 241.1011 C19H13+ 1 241.1012 -0.23 + 242.9802 C13H8Br+ 1 242.9804 -0.6 + 244.9965 C13H10Br+ 1 244.996 1.87 + 254.1087 C20H14+ 1 254.109 -1.13 + 255.1168 C20H15+ 1 255.1168 -0.09 + 256.1245 C20H16+ 1 256.1247 -0.55 + 256.9962 C14H10Br+ 1 256.996 0.69 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 69.0334 45500.2 11 + 79.0542 153489 37 + 91.0542 1135575.6 278 + 95.0492 90123.9 22 + 103.0541 219143.5 53 + 107.0491 592587.7 145 + 115.0541 39196.9 9 + 117.0699 92174.7 22 + 121.0284 420692.8 103 + 128.0621 124544.6 30 + 129.0696 207578.8 50 + 141.0701 124825.1 30 + 143.0491 55051 13 + 143.0857 33191.9 8 + 163.0389 61043.6 14 + 165.0698 3174486.8 778 + 168.9645 58819.2 14 + 171.0807 86119.1 21 + 175.0389 1477662.4 362 + 178.0776 4073323.5 999 + 179.0855 662325.2 162 + 189.0543 347098.1 85 + 215.0856 101857.4 24 + 220.0882 43392.9 10 + 239.0865 90315.6 22 + 240.0934 216059.7 52 + 241.1011 1242015.2 304 + 242.9802 808117.3 198 + 244.9965 195133.3 47 + 254.1087 78076 19 + 255.1168 2038997.4 500 + 256.1245 2989708 733 + 256.9962 123961.7 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094614.txt b/Eawag/MSBNK-Eawag-EQ01094614.txt new file mode 100644 index 00000000000..d5e46cef968 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094614.txt @@ -0,0 +1,123 @@ +ACCESSION: MSBNK-Eawag-EQ01094614 +RECORD_TITLE: Brodifacoum; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10946 +CH$NAME: Brodifacoum +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO3 +CH$EXACT_MASS: 522.0831 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2 +CH$LINK: CAS 13356-08-6 +CH$LINK: CHEBI 81892 +CH$LINK: KEGG C18694 +CH$LINK: PUBCHEM CID:54680676 +CH$LINK: INCHIKEY VEUZZDOCACZPRY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10444663 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-555 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.530 min +MS$FOCUSED_ION: BASE_PEAK 523.0906 +MS$FOCUSED_ION: PRECURSOR_M/Z 523.0903 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-05ox-1960000000-f1b6855af54ca5f750a0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.1 + 69.0334 C4H5O+ 1 69.0335 -1.82 + 77.0387 C6H5+ 1 77.0386 0.99 + 79.0543 C6H7+ 1 79.0542 0.41 + 91.0542 C7H7+ 1 91.0542 -0.07 + 95.0491 C6H7O+ 1 95.0491 -0.11 + 103.0542 C8H7+ 1 103.0542 -0.04 + 107.0491 C7H7O+ 1 107.0491 -0.07 + 115.054 C9H7+ 1 115.0542 -1.65 + 117.0698 C9H9+ 1 117.0699 -0.34 + 121.0284 C7H5O2+ 1 121.0284 0.15 + 128.0621 C10H8+ 1 128.0621 0.42 + 129.0698 C10H9+ 1 129.0699 -0.28 + 141.0699 C11H9+ 1 141.0699 0.04 + 143.0854 C11H11+ 1 143.0855 -0.57 + 152.0616 C12H8+ 1 152.0621 -2.92 + 164.0622 C13H8+ 1 164.0621 0.99 + 165.0699 C13H9+ 1 165.0699 -0.02 + 168.9649 C7H6Br+ 1 168.9647 0.92 + 171.0803 C12H11O+ 1 171.0804 -0.58 + 175.0389 C10H7O3+ 1 175.039 -0.33 + 177.0697 C14H9+ 1 177.0699 -0.98 + 178.0777 C14H10+ 1 178.0777 0.06 + 179.0855 C14H11+ 1 179.0855 -0.19 + 191.0855 C15H11+ 1 191.0855 -0.15 + 202.0782 C16H10+ 1 202.0777 2.68 + 215.0853 C17H11+ 1 215.0855 -0.93 + 228.0932 C18H12+ 1 228.0934 -0.61 + 229.101 C18H13+ 1 229.1012 -0.79 + 239.0856 C19H11+ 1 239.0855 0.49 + 240.0933 C19H12+ 1 240.0934 -0.25 + 241.1011 C19H13+ 1 241.1012 -0.3 + 242.9806 C13H8Br+ 1 242.9804 0.78 + 244.9961 C13H10Br+ 1 244.996 0.25 + 253.1009 C20H13+ 1 253.1012 -0.97 + 254.1088 C20H14+ 1 254.109 -0.65 + 255.1169 C20H15+ 1 255.1168 0.15 + 256.1245 C20H16+ 1 256.1247 -0.55 + 256.9961 C14H10Br+ 1 256.996 0.21 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 65.0384 68669.2 18 + 69.0334 31552.6 8 + 77.0387 99412.4 26 + 79.0543 406771.2 108 + 91.0542 1413833.1 377 + 95.0491 198781 53 + 103.0542 304371 81 + 107.0491 812352.1 216 + 115.054 90392.4 24 + 117.0698 66636.2 17 + 121.0284 649929.4 173 + 128.0621 196391 52 + 129.0698 129345.1 34 + 141.0699 181511.8 48 + 143.0854 43324 11 + 152.0616 26289.1 7 + 164.0622 51953.6 13 + 165.0699 3007763.8 803 + 168.9649 82924.4 22 + 171.0803 25143.3 6 + 175.0389 486825.8 130 + 177.0697 28950.1 7 + 178.0777 3740378.5 999 + 179.0855 904568.7 241 + 191.0855 33446.8 8 + 202.0782 34828 9 + 215.0853 99284.6 26 + 228.0932 99212.7 26 + 229.101 45393.2 12 + 239.0856 521299.2 139 + 240.0933 795345.4 212 + 241.1011 1793620 479 + 242.9806 668575 178 + 244.9961 131326.1 35 + 253.1009 314567.4 84 + 254.1088 273697.8 73 + 255.1169 2060127.2 550 + 256.1245 545317.8 145 + 256.9961 43778.3 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094615.txt b/Eawag/MSBNK-Eawag-EQ01094615.txt new file mode 100644 index 00000000000..f8008cc964f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094615.txt @@ -0,0 +1,125 @@ +ACCESSION: MSBNK-Eawag-EQ01094615 +RECORD_TITLE: Brodifacoum; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10946 +CH$NAME: Brodifacoum +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO3 +CH$EXACT_MASS: 522.0831 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2 +CH$LINK: CAS 13356-08-6 +CH$LINK: CHEBI 81892 +CH$LINK: KEGG C18694 +CH$LINK: PUBCHEM CID:54680676 +CH$LINK: INCHIKEY VEUZZDOCACZPRY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10444663 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-555 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.530 min +MS$FOCUSED_ION: BASE_PEAK 523.0906 +MS$FOCUSED_ION: PRECURSOR_M/Z 523.0903 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-00ou-2960000000-4a987256067305709412 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.7 + 69.0333 C4H5O+ 1 69.0335 -2.93 + 77.0385 C6H5+ 1 77.0386 -0.99 + 79.0542 C6H7+ 1 79.0542 0.22 + 91.0542 C7H7+ 1 91.0542 -0.07 + 93.0333 C6H5O+ 1 93.0335 -2.34 + 95.0491 C6H7O+ 1 95.0491 -0.03 + 103.0542 C8H7+ 1 103.0542 -0.27 + 107.0491 C7H7O+ 1 107.0491 0.07 + 115.0543 C9H7+ 1 115.0542 0.74 + 117.07 C9H9+ 1 117.0699 1.36 + 121.0285 C7H5O2+ 1 121.0284 0.97 + 128.062 C10H8+ 1 128.0621 -0.06 + 129.0698 C10H9+ 1 129.0699 -0.28 + 141.0703 C11H9+ 1 141.0699 3.28 + 152.0621 C12H8+ 1 152.0621 0.19 + 153.0696 C12H9+ 1 153.0699 -1.69 + 154.0776 C12H10+ 1 154.0777 -0.38 + 164.062 C13H8+ 1 164.0621 -0.59 + 165.0699 C13H9+ 1 165.0699 -0.12 + 168.9643 C7H6Br+ 1 168.9647 -2.33 + 175.0389 C10H7O3+ 1 175.039 -0.5 + 176.0625 C14H8+ 1 176.0621 2.47 + 177.0697 C14H9+ 1 177.0699 -1.24 + 178.0777 C14H10+ 1 178.0777 -0.02 + 179.0855 C14H11+ 1 179.0855 -0.19 + 191.0857 C15H11+ 1 191.0855 0.73 + 215.085 C17H11+ 1 215.0855 -2.34 + 226.0783 C18H10+ 1 226.0777 2.67 + 228.094 C18H12+ 1 228.0934 2.8 + 239.0856 C19H11+ 1 239.0855 0.17 + 240.0933 C19H12+ 1 240.0934 -0.19 + 241.1012 C19H13+ 1 241.1012 -0.11 + 242.9803 C13H8Br+ 1 242.9804 -0.22 + 244.9954 C13H10Br+ 1 244.996 -2.74 + 252.0933 C20H12+ 1 252.0934 -0.39 + 253.1012 C20H13+ 1 253.1012 0.17 + 254.1091 C20H14+ 1 254.109 0.31 + 255.1168 C20H15+ 1 255.1168 -0.09 + 256.124 C20H16+ 1 256.1247 -2.46 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 65.0385 187330.9 56 + 69.0333 38704.8 11 + 77.0385 206125.3 62 + 79.0542 594534.8 180 + 91.0542 1304733.5 395 + 93.0333 68553 20 + 95.0491 344888.9 104 + 103.0542 293984.3 89 + 107.0491 412970.5 125 + 115.0543 120188.9 36 + 117.07 38902.6 11 + 121.0285 563477.5 170 + 128.062 298314.2 90 + 129.0698 95676.1 28 + 141.0703 114526.6 34 + 152.0621 167322 50 + 153.0696 82240.3 24 + 154.0776 171327.2 51 + 164.062 186126.7 56 + 165.0699 2894846.8 876 + 168.9643 51151.9 15 + 175.0389 88535.3 26 + 176.0625 54012.4 16 + 177.0697 273697.6 82 + 178.0777 3299007.2 999 + 179.0855 639145.8 193 + 191.0857 82605 25 + 215.085 150686 45 + 226.0783 119017.6 36 + 228.094 81347.3 24 + 239.0856 1171624 354 + 240.0933 1089188 329 + 241.1012 1435963 434 + 242.9803 368024 111 + 244.9954 58701.6 17 + 252.0933 189632.3 57 + 253.1012 552226.2 167 + 254.1091 664531.4 201 + 255.1168 914647.4 276 + 256.124 39370.8 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094616.txt b/Eawag/MSBNK-Eawag-EQ01094616.txt new file mode 100644 index 00000000000..7f32e29d22b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094616.txt @@ -0,0 +1,133 @@ +ACCESSION: MSBNK-Eawag-EQ01094616 +RECORD_TITLE: Brodifacoum; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10946 +CH$NAME: Brodifacoum +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO3 +CH$EXACT_MASS: 522.0831 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2 +CH$LINK: CAS 13356-08-6 +CH$LINK: CHEBI 81892 +CH$LINK: KEGG C18694 +CH$LINK: PUBCHEM CID:54680676 +CH$LINK: INCHIKEY VEUZZDOCACZPRY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10444663 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-555 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.530 min +MS$FOCUSED_ION: BASE_PEAK 523.0906 +MS$FOCUSED_ION: PRECURSOR_M/Z 523.0903 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0fvr-3940000000-7d62325366c36b5195b4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 -0.34 + 77.0386 C6H5+ 1 77.0386 -0.2 + 79.0541 C6H7+ 1 79.0542 -1.14 + 89.0386 C7H5+ 1 89.0386 -0.09 + 90.0463 C7H6+ 1 90.0464 -0.72 + 91.0542 C7H7+ 1 91.0542 -0.49 + 93.0334 C6H5O+ 1 93.0335 -0.86 + 95.0492 C6H7O+ 1 95.0491 0.22 + 102.0466 C8H6+ 1 102.0464 1.57 + 103.0542 C8H7+ 1 103.0542 0.18 + 107.0494 C7H7O+ 1 107.0491 2.5 + 111.044 C6H7O2+ 1 111.0441 -0.86 + 115.0543 C9H7+ 1 115.0542 0.74 + 121.0284 C7H5O2+ 1 121.0284 -0.04 + 127.0542 C10H7+ 1 127.0542 -0.02 + 128.062 C10H8+ 1 128.0621 -0.3 + 139.0539 C11H7+ 1 139.0542 -2.3 + 141.0697 C11H9+ 1 141.0699 -0.94 + 151.0546 C12H7+ 1 151.0542 2.6 + 152.0621 C12H8+ 1 152.0621 -0.01 + 153.0698 C12H9+ 1 153.0699 -0.19 + 154.0777 C12H10+ 1 154.0777 -0.18 + 163.0542 C13H7+ 1 163.0542 -0.24 + 164.0619 C13H8+ 1 164.0621 -1.15 + 165.0698 C13H9+ 1 165.0699 -0.58 + 168.0574 C12H8O+ 1 168.057 2.35 + 169.0644 C12H9O+ 1 169.0648 -2.25 + 176.062 C14H8+ 1 176.0621 -0.04 + 177.0699 C14H9+ 1 177.0699 -0.12 + 178.0777 C14H10+ 1 178.0777 -0.11 + 179.0854 C14H11+ 1 179.0855 -0.87 + 189.0701 C15H9+ 1 189.0699 1.05 + 202.0779 C16H10+ 1 202.0777 1.1 + 215.0858 C17H11+ 1 215.0855 1.06 + 226.0778 C18H10+ 1 226.0777 0.3 + 227.085 C18H11+ 1 227.0855 -2.37 + 228.0928 C18H12+ 1 228.0934 -2.62 + 239.0854 C19H11+ 1 239.0855 -0.46 + 240.0935 C19H12+ 1 240.0934 0.64 + 241.1014 C19H13+ 1 241.1012 0.78 + 252.0933 C20H12+ 1 252.0934 -0.39 + 253.1011 C20H13+ 1 253.1012 -0.13 + 254.1087 C20H14+ 1 254.109 -1.01 + 255.1169 C20H15+ 1 255.1168 0.26 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 65.0386 840673.8 372 + 77.0386 527844.1 234 + 79.0541 273344.7 121 + 89.0386 39715 17 + 90.0463 45758.5 20 + 91.0542 1053375.8 467 + 93.0334 83674.7 37 + 95.0492 505687.8 224 + 102.0466 75548.5 33 + 103.0542 174332.2 77 + 107.0494 52846.1 23 + 111.044 43927.7 19 + 115.0543 350330 155 + 121.0284 288798.4 128 + 127.0542 50980.8 22 + 128.062 434268.6 192 + 139.0539 97822.4 43 + 141.0697 62611 27 + 151.0546 78335.1 34 + 152.0621 856030.9 379 + 153.0698 372102.1 164 + 154.0777 151274.2 67 + 163.0542 256291 113 + 164.0619 392648.6 174 + 165.0698 2003311.8 888 + 168.0574 53454.1 23 + 169.0644 129831 57 + 176.062 789287.2 349 + 177.0699 682633.1 302 + 178.0777 2253135.5 999 + 179.0854 137395.9 60 + 189.0701 71218.2 31 + 202.0779 133942.6 59 + 215.0858 246274.3 109 + 226.0778 220914.3 97 + 227.085 33192.3 14 + 228.0928 121919.7 54 + 239.0854 2108624.5 934 + 240.0935 320665.3 142 + 241.1014 478441.2 212 + 252.0933 623472.1 276 + 253.1011 575701.7 255 + 254.1087 511274 226 + 255.1169 40065 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094617.txt b/Eawag/MSBNK-Eawag-EQ01094617.txt new file mode 100644 index 00000000000..cb8f19644c9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094617.txt @@ -0,0 +1,137 @@ +ACCESSION: MSBNK-Eawag-EQ01094617 +RECORD_TITLE: Brodifacoum; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10946 +CH$NAME: Brodifacoum +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO3 +CH$EXACT_MASS: 522.0831 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2 +CH$LINK: CAS 13356-08-6 +CH$LINK: CHEBI 81892 +CH$LINK: KEGG C18694 +CH$LINK: PUBCHEM CID:54680676 +CH$LINK: INCHIKEY VEUZZDOCACZPRY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10444663 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-555 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.530 min +MS$FOCUSED_ION: BASE_PEAK 523.0906 +MS$FOCUSED_ION: PRECURSOR_M/Z 523.0903 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0gdr-3930000000-54ae4ff6373d1cb58add +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.023 C5H3+ 1 63.0229 0.42 + 65.0386 C5H5+ 1 65.0386 0.13 + 76.0307 C6H4+ 1 76.0308 -0.96 + 77.0385 C6H5+ 1 77.0386 -0.39 + 78.0466 C6H6+ 1 78.0464 2.7 + 79.0542 C6H7+ 1 79.0542 0.22 + 89.0386 C7H5+ 1 89.0386 0.51 + 90.0463 C7H6+ 1 90.0464 -1.06 + 91.0542 C7H7+ 1 91.0542 -0.49 + 93.0337 C6H5O+ 1 93.0335 2.09 + 95.0492 C6H7O+ 1 95.0491 0.7 + 102.0468 C8H6+ 1 102.0464 3.44 + 103.0541 C8H7+ 1 103.0542 -0.78 + 115.0543 C9H7+ 1 115.0542 0.34 + 121.0288 C7H5O2+ 1 121.0284 3.36 + 126.0462 C10H6+ 1 126.0464 -1.73 + 127.0547 C10H7+ 1 127.0542 3.77 + 128.0621 C10H8+ 1 128.0621 0.42 + 139.0543 C11H7+ 1 139.0542 0.88 + 150.0462 C12H6+ 1 150.0464 -1.05 + 151.0542 C12H7+ 1 151.0542 -0.02 + 152.0621 C12H8+ 1 152.0621 0.19 + 153.0699 C12H9+ 1 153.0699 0.4 + 154.0778 C12H10+ 1 154.0777 0.81 + 163.0542 C13H7+ 1 163.0542 0.04 + 164.0622 C13H8+ 1 164.0621 0.62 + 165.0699 C13H9+ 1 165.0699 0.25 + 168.0569 C12H8O+ 1 168.057 -0.19 + 169.0647 C12H9O+ 1 169.0648 -0.35 + 176.0621 C14H8+ 1 176.0621 0.22 + 177.07 C14H9+ 1 177.0699 0.48 + 178.0778 C14H10+ 1 178.0777 0.4 + 189.0697 C15H9+ 1 189.0699 -0.97 + 202.0777 C16H10+ 1 202.0777 -0.11 + 215.0857 C17H11+ 1 215.0855 0.92 + 226.0776 C18H10+ 1 226.0777 -0.44 + 227.0858 C18H11+ 1 227.0855 1.25 + 228.0931 C18H12+ 1 228.0934 -1.14 + 237.0703 C19H9+ 1 237.0699 1.87 + 238.0781 C19H10+ 1 238.0777 1.82 + 239.0856 C19H11+ 1 239.0855 0.17 + 250.0784 C20H10+ 1 250.0777 2.87 + 251.0859 C20H11+ 1 251.0855 1.36 + 252.0933 C20H12+ 1 252.0934 -0.27 + 253.1004 C20H13+ 1 253.1012 -3.02 + 254.11 C20H14+ 1 254.109 3.97 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 63.023 85092.7 53 + 65.0386 1040821.6 650 + 76.0307 26298 16 + 77.0385 568693.6 355 + 78.0466 42514.1 26 + 79.0542 70501.5 44 + 89.0386 148302.3 92 + 90.0463 32698.9 20 + 91.0542 603935.9 377 + 93.0337 36278.4 22 + 95.0492 480751.7 300 + 102.0468 134183.3 83 + 103.0541 85128.9 53 + 115.0543 654855.8 409 + 121.0288 59625.2 37 + 126.0462 91549.3 57 + 127.0547 107723.2 67 + 128.0621 479863.8 299 + 139.0543 384892.5 240 + 150.0462 173541.3 108 + 151.0542 285566.7 178 + 152.0621 1245001.2 778 + 153.0699 268795.5 167 + 154.0778 43936.9 27 + 163.0542 609552.7 380 + 164.0622 417147.9 260 + 165.0699 886065.1 553 + 168.0569 51909.8 32 + 169.0647 394732.6 246 + 176.0621 1271956.6 794 + 177.07 410831 256 + 178.0778 1015338.4 634 + 189.0697 182518.7 114 + 202.0777 157386.1 98 + 215.0857 141434.4 88 + 226.0776 200574.4 125 + 227.0858 40098.3 25 + 228.0931 51616.8 32 + 237.0703 128245.8 80 + 238.0781 140805.6 87 + 239.0856 1598561.9 999 + 250.0784 90067.8 56 + 251.0859 31821.8 19 + 252.0933 905669.9 565 + 253.1004 186936.2 116 + 254.11 71823.5 44 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094618.txt b/Eawag/MSBNK-Eawag-EQ01094618.txt new file mode 100644 index 00000000000..8af9bc04b59 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094618.txt @@ -0,0 +1,119 @@ +ACCESSION: MSBNK-Eawag-EQ01094618 +RECORD_TITLE: Brodifacoum; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10946 +CH$NAME: Brodifacoum +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO3 +CH$EXACT_MASS: 522.0831 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2 +CH$LINK: CAS 13356-08-6 +CH$LINK: CHEBI 81892 +CH$LINK: KEGG C18694 +CH$LINK: PUBCHEM CID:54680676 +CH$LINK: INCHIKEY VEUZZDOCACZPRY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10444663 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-555 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.530 min +MS$FOCUSED_ION: BASE_PEAK 523.0906 +MS$FOCUSED_ION: PRECURSOR_M/Z 523.0903 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0v00-3930000000-afa287342ca59ea3c5f0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0229 C5H3+ 1 63.0229 0.36 + 65.0386 C5H5+ 1 65.0386 0.01 + 75.0229 C6H3+ 1 75.0229 -0.43 + 76.0309 C6H4+ 1 76.0308 2.05 + 77.0386 C6H5+ 1 77.0386 0.2 + 78.0463 C6H6+ 1 78.0464 -1.6 + 89.0385 C7H5+ 1 89.0386 -0.94 + 91.0543 C7H7+ 1 91.0542 0.52 + 94.0413 C6H6O+ 1 94.0413 -0.64 + 95.0492 C6H7O+ 1 95.0491 0.38 + 102.0464 C8H6+ 1 102.0464 0.23 + 115.0542 C9H7+ 1 115.0542 -0.39 + 126.0465 C10H6+ 1 126.0464 0.87 + 127.0542 C10H7+ 1 127.0542 -0.5 + 128.062 C10H8+ 1 128.0621 -0.65 + 139.0541 C11H7+ 1 139.0542 -0.66 + 150.0465 C12H6+ 1 150.0464 0.68 + 151.0543 C12H7+ 1 151.0542 0.48 + 152.0621 C12H8+ 1 152.0621 0.39 + 153.0697 C12H9+ 1 153.0699 -1.29 + 163.0542 C13H7+ 1 163.0542 -0.24 + 164.062 C13H8+ 1 164.0621 -0.22 + 165.0699 C13H9+ 1 165.0699 0.07 + 168.0573 C12H8O+ 1 168.057 2.17 + 169.0648 C12H9O+ 1 169.0648 0.1 + 176.062 C14H8+ 1 176.0621 -0.3 + 177.0701 C14H9+ 1 177.0699 1.26 + 178.0776 C14H10+ 1 178.0777 -0.71 + 200.0621 C16H8+ 1 200.0621 0.41 + 202.0777 C16H10+ 1 202.0777 0.19 + 213.0704 C17H9+ 1 213.0699 2.27 + 226.0773 C18H10+ 1 226.0777 -1.79 + 237.0696 C19H9+ 1 237.0699 -1.15 + 238.0779 C19H10+ 1 238.0777 0.67 + 239.0856 C19H11+ 1 239.0855 0.17 + 250.0774 C20H10+ 1 250.0777 -1.4 + 252.0934 C20H12+ 1 252.0934 0.04 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 63.0229 211535.4 196 + 65.0386 912782.8 849 + 75.0229 85415.1 79 + 76.0309 96341.3 89 + 77.0386 366223 340 + 78.0463 116194.7 108 + 89.0385 336521.3 313 + 91.0543 250164.9 232 + 94.0413 24880.1 23 + 95.0492 402175.2 374 + 102.0464 247395.5 230 + 115.0542 648183.4 603 + 126.0465 221953.1 206 + 127.0542 115443 107 + 128.062 287599.8 267 + 139.0541 395537.7 367 + 150.0465 638491.7 594 + 151.0543 263335 244 + 152.0621 956807.1 890 + 153.0697 79038 73 + 163.0542 704558.7 655 + 164.062 193701.2 180 + 165.0699 207112.8 192 + 168.0573 41474.3 38 + 169.0648 520070.3 483 + 176.062 1073793.9 999 + 177.0701 215818.7 200 + 178.0776 274843.2 255 + 200.0621 71731.7 66 + 202.0777 71625.4 66 + 213.0704 152328.4 141 + 226.0773 200289.8 186 + 237.0696 498268.5 463 + 238.0779 165778.3 154 + 239.0856 508701.9 473 + 250.0774 342342.2 318 + 252.0934 495686.7 461 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094660.txt b/Eawag/MSBNK-Eawag-EQ01094660.txt new file mode 100644 index 00000000000..ba58728fe40 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094660.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01094660 +RECORD_TITLE: Brodifacoum; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10946 +CH$NAME: Brodifacoum +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO3 +CH$EXACT_MASS: 522.0831 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2 +CH$LINK: CAS 13356-08-6 +CH$LINK: CHEBI 81892 +CH$LINK: KEGG C18694 +CH$LINK: PUBCHEM CID:54680676 +CH$LINK: INCHIKEY VEUZZDOCACZPRY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10444663 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-553 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.514 min +MS$FOCUSED_ION: BASE_PEAK 521.0756 +MS$FOCUSED_ION: PRECURSOR_M/Z 521.0758 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-00di-0000090000-4bb7d8eb7dbbffe4cb58 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 521.0759 C31H22BrO3- 1 521.0758 0.21 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 521.0759 21207014 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094661.txt b/Eawag/MSBNK-Eawag-EQ01094661.txt new file mode 100644 index 00000000000..a579e986c3a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094661.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01094661 +RECORD_TITLE: Brodifacoum; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10946 +CH$NAME: Brodifacoum +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO3 +CH$EXACT_MASS: 522.0831 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2 +CH$LINK: CAS 13356-08-6 +CH$LINK: CHEBI 81892 +CH$LINK: KEGG C18694 +CH$LINK: PUBCHEM CID:54680676 +CH$LINK: INCHIKEY VEUZZDOCACZPRY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10444663 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-553 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.514 min +MS$FOCUSED_ION: BASE_PEAK 521.0756 +MS$FOCUSED_ION: PRECURSOR_M/Z 521.0758 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-00di-0000090000-cc79cd107468bb9fa2cc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9189 Br- 1 78.9189 -0.24 + 93.0347 C6H5O- 1 93.0346 1.33 + 135.0451 C8H7O2- 1 135.0452 -0.21 + 187.0402 C11H7O3- 1 187.0401 0.73 + 219.081 C16H11O- 1 219.0815 -2.62 + 371.045 C23H16Br- 1 371.0441 2.53 + 521.0759 C31H22BrO3- 1 521.0758 0.21 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 78.9189 445530.1 23 + 93.0347 40518.3 2 + 135.0451 177758.7 9 + 187.0402 83659.4 4 + 219.081 37481.9 1 + 371.045 69193.7 3 + 521.0759 19319658 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094662.txt b/Eawag/MSBNK-Eawag-EQ01094662.txt new file mode 100644 index 00000000000..7f3800aa08f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094662.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01094662 +RECORD_TITLE: Brodifacoum; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10946 +CH$NAME: Brodifacoum +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO3 +CH$EXACT_MASS: 522.0831 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2 +CH$LINK: CAS 13356-08-6 +CH$LINK: CHEBI 81892 +CH$LINK: KEGG C18694 +CH$LINK: PUBCHEM CID:54680676 +CH$LINK: INCHIKEY VEUZZDOCACZPRY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10444663 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-553 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.514 min +MS$FOCUSED_ION: BASE_PEAK 521.0756 +MS$FOCUSED_ION: PRECURSOR_M/Z 521.0758 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-00b9-9300040000-0b9652eed43778015fb6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9189 Br- 1 78.9189 -0.15 + 93.0346 C6H5O- 1 93.0346 0.1 + 117.0348 C8H5O- 1 117.0346 1.88 + 119.05 C8H7O- 1 119.0502 -2.22 + 135.0452 C8H7O2- 1 135.0452 0.13 + 143.0502 C10H7O- 1 143.0502 -0.23 + 161.0244 C9H5O3- 1 161.0244 0.16 + 187.04 C11H7O3- 1 187.0401 -0.25 + 217.0667 C16H9O- 1 217.0659 3.81 + 219.0817 C16H11O- 1 219.0815 0.87 + 232.0896 C17H12O- 1 232.0894 0.87 + 245.0613 C17H9O2- 1 245.0608 2.09 + 371.0447 C23H16Br- 1 371.0441 1.63 + 475.0712 C30H20BrO- 1 475.0703 1.87 + 521.0758 C31H22BrO3- 1 521.0758 0.1 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 78.9189 6119267 999 + 93.0346 525629.8 85 + 117.0348 57892.6 9 + 119.05 79463.6 12 + 135.0452 1805318.9 294 + 143.0502 186333.2 30 + 161.0244 126786.1 20 + 187.04 634146.8 103 + 217.0667 31757.4 5 + 219.0817 370127.2 60 + 232.0896 46048.9 7 + 245.0613 37758 6 + 371.0447 313122.1 51 + 475.0712 100072.9 16 + 521.0758 3544922.2 578 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094663.txt b/Eawag/MSBNK-Eawag-EQ01094663.txt new file mode 100644 index 00000000000..6b0f4888313 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094663.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Eawag-EQ01094663 +RECORD_TITLE: Brodifacoum; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10946 +CH$NAME: Brodifacoum +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO3 +CH$EXACT_MASS: 522.0831 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2 +CH$LINK: CAS 13356-08-6 +CH$LINK: CHEBI 81892 +CH$LINK: KEGG C18694 +CH$LINK: PUBCHEM CID:54680676 +CH$LINK: INCHIKEY VEUZZDOCACZPRY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10444663 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-553 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.514 min +MS$FOCUSED_ION: BASE_PEAK 521.0756 +MS$FOCUSED_ION: PRECURSOR_M/Z 521.0758 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-9200000000-7ef2b16cfca1fc6859ba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0138 C2H3O2- 1 59.0139 -0.5 + 78.9189 Br- 1 78.9189 -0.15 + 93.0346 C6H5O- 1 93.0346 0.02 + 115.0554 C9H7- 1 115.0553 0.56 + 117.0346 C8H5O- 1 117.0346 0.18 + 119.0503 C8H7O- 1 119.0502 0.73 + 135.0452 C8H7O2- 1 135.0452 0.24 + 143.0502 C10H7O- 1 143.0502 -0.02 + 161.0242 C9H5O3- 1 161.0244 -1.17 + 187.04 C11H7O3- 1 187.0401 -0.49 + 217.0655 C16H9O- 1 217.0659 -1.68 + 219.0815 C16H11O- 1 219.0815 -0.18 + 371.0437 C23H16Br- 1 371.0441 -0.92 + 521.0773 C31H22BrO3- 1 521.0758 2.91 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 59.0138 74850.5 9 + 78.9189 7592499.5 999 + 93.0346 1177720.6 154 + 115.0554 74170.5 9 + 117.0346 170006 22 + 119.0503 65629.3 8 + 135.0452 1289845.1 169 + 143.0502 665480.8 87 + 161.0242 114199.2 15 + 187.04 378311.7 49 + 217.0655 36714.5 4 + 219.0815 296371.2 38 + 371.0437 40908.1 5 + 521.0773 56508.3 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094664.txt b/Eawag/MSBNK-Eawag-EQ01094664.txt new file mode 100644 index 00000000000..0ad22d5d04f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094664.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01094664 +RECORD_TITLE: Brodifacoum; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10946 +CH$NAME: Brodifacoum +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO3 +CH$EXACT_MASS: 522.0831 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2 +CH$LINK: CAS 13356-08-6 +CH$LINK: CHEBI 81892 +CH$LINK: KEGG C18694 +CH$LINK: PUBCHEM CID:54680676 +CH$LINK: INCHIKEY VEUZZDOCACZPRY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10444663 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-553 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.514 min +MS$FOCUSED_ION: BASE_PEAK 521.0756 +MS$FOCUSED_ION: PRECURSOR_M/Z 521.0758 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-9100000000-4a6de8665d16428d87bb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0139 C2H3O2- 1 59.0139 0.53 + 78.9189 Br- 1 78.9189 0.05 + 92.0269 C6H4O- 1 92.0268 1.03 + 93.0346 C6H5O- 1 93.0346 0.18 + 115.0553 C9H7- 1 115.0553 0.09 + 117.0346 C8H5O- 1 117.0346 0.38 + 119.0499 C8H7O- 1 119.0502 -2.92 + 135.0452 C8H7O2- 1 135.0452 0.13 + 143.0503 C10H7O- 1 143.0502 0.09 + 161.0246 C9H5O3- 1 161.0244 1.3 + 187.0397 C11H7O3- 1 187.0401 -1.72 + 217.0663 C16H9O- 1 217.0659 2.12 + 219.0817 C16H11O- 1 219.0815 0.8 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 59.0139 133301.8 16 + 78.9189 7884267.5 999 + 92.0269 46183.4 5 + 93.0346 1603714.9 203 + 115.0553 91273.6 11 + 117.0346 228780 28 + 119.0499 64744.5 8 + 135.0452 540635 68 + 143.0503 916615.6 116 + 161.0246 45991.6 5 + 187.0397 116164 14 + 217.0663 46675.7 5 + 219.0817 176534.8 22 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094665.txt b/Eawag/MSBNK-Eawag-EQ01094665.txt new file mode 100644 index 00000000000..9abe1bca0a7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094665.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01094665 +RECORD_TITLE: Brodifacoum; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10946 +CH$NAME: Brodifacoum +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO3 +CH$EXACT_MASS: 522.0831 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2 +CH$LINK: CAS 13356-08-6 +CH$LINK: CHEBI 81892 +CH$LINK: KEGG C18694 +CH$LINK: PUBCHEM CID:54680676 +CH$LINK: INCHIKEY VEUZZDOCACZPRY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10444663 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-553 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.514 min +MS$FOCUSED_ION: BASE_PEAK 521.0756 +MS$FOCUSED_ION: PRECURSOR_M/Z 521.0758 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-9100000000-bc349bf87254144c5581 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0138 C2H3O2- 1 59.0139 -0.95 + 65.0397 C5H5- 1 65.0397 -0.3 + 67.019 C4H3O- 1 67.0189 0.8 + 78.9189 Br- 1 78.9189 -0.05 + 92.0268 C6H4O- 1 92.0268 0.11 + 93.0346 C6H5O- 1 93.0346 0.1 + 115.0553 C9H7- 1 115.0553 -0.51 + 117.0346 C8H5O- 1 117.0346 -0.14 + 119.0504 C8H7O- 1 119.0502 1.37 + 135.0452 C8H7O2- 1 135.0452 0.7 + 143.0502 C10H7O- 1 143.0502 -0.13 + 219.0817 C16H11O- 1 219.0815 0.87 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 59.0138 126359.2 16 + 65.0397 52268 6 + 67.019 64925.3 8 + 78.9189 7670435 999 + 92.0268 54154.2 7 + 93.0346 1620737.8 211 + 115.0553 195015.3 25 + 117.0346 220598.7 28 + 119.0504 28964.9 3 + 135.0452 160493.2 20 + 143.0502 840122.9 109 + 219.0817 62435.3 8 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094666.txt b/Eawag/MSBNK-Eawag-EQ01094666.txt new file mode 100644 index 00000000000..bff020d55c4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094666.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01094666 +RECORD_TITLE: Brodifacoum; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10946 +CH$NAME: Brodifacoum +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO3 +CH$EXACT_MASS: 522.0831 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2 +CH$LINK: CAS 13356-08-6 +CH$LINK: CHEBI 81892 +CH$LINK: KEGG C18694 +CH$LINK: PUBCHEM CID:54680676 +CH$LINK: INCHIKEY VEUZZDOCACZPRY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10444663 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-553 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.514 min +MS$FOCUSED_ION: BASE_PEAK 521.0756 +MS$FOCUSED_ION: PRECURSOR_M/Z 521.0758 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-9000000000-56420e38875f08b7a07c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0139 C2H3O2- 1 59.0139 0.47 + 65.0397 C5H5- 1 65.0397 0.87 + 67.0191 C4H3O- 1 67.0189 1.71 + 78.9189 Br- 1 78.9189 -0.15 + 92.0269 C6H4O- 1 92.0268 1.03 + 93.0346 C6H5O- 1 93.0346 0.02 + 115.0553 C9H7- 1 115.0553 -0.51 + 117.0345 C8H5O- 1 117.0346 -0.4 + 143.0502 C10H7O- 1 143.0502 -0.02 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 59.0139 97370.1 13 + 65.0397 125845.8 17 + 67.0191 65436.4 9 + 78.9189 7041597 999 + 92.0269 30189.4 4 + 93.0346 1144319.4 162 + 115.0553 349080.7 49 + 117.0345 102878.7 14 + 143.0502 331965.3 47 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094667.txt b/Eawag/MSBNK-Eawag-EQ01094667.txt new file mode 100644 index 00000000000..2ba7b67b932 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094667.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01094667 +RECORD_TITLE: Brodifacoum; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10946 +CH$NAME: Brodifacoum +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO3 +CH$EXACT_MASS: 522.0831 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2 +CH$LINK: CAS 13356-08-6 +CH$LINK: CHEBI 81892 +CH$LINK: KEGG C18694 +CH$LINK: PUBCHEM CID:54680676 +CH$LINK: INCHIKEY VEUZZDOCACZPRY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10444663 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-553 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.514 min +MS$FOCUSED_ION: BASE_PEAK 521.0756 +MS$FOCUSED_ION: PRECURSOR_M/Z 521.0758 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-9000000000-0c2328416f52ef312306 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0138 C2H3O2- 1 59.0139 -0.89 + 65.0397 C5H5- 1 65.0397 -0.3 + 67.0189 C4H3O- 1 67.0189 0.12 + 78.9189 Br- 1 78.9189 0.05 + 93.0346 C6H5O- 1 93.0346 0.26 + 115.0553 C9H7- 1 115.0553 -0.11 + 117.0346 C8H5O- 1 117.0346 0.38 + 143.0499 C10H7O- 1 143.0502 -2.05 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 59.0138 14752.1 2 + 65.0397 186032.3 26 + 67.0189 66719.3 9 + 78.9189 6987904.5 999 + 93.0346 589109.4 84 + 115.0553 262925 37 + 117.0346 43493.5 6 + 143.0499 78110.6 11 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094668.txt b/Eawag/MSBNK-Eawag-EQ01094668.txt new file mode 100644 index 00000000000..b4d23adf508 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094668.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01094668 +RECORD_TITLE: Brodifacoum; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10946 +CH$NAME: Brodifacoum +CH$NAME: 3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C31H23BrO3 +CH$EXACT_MASS: 522.0831 +CH$SMILES: C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br +CH$IUPAC: InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2 +CH$LINK: CAS 13356-08-6 +CH$LINK: CHEBI 81892 +CH$LINK: KEGG C18694 +CH$LINK: PUBCHEM CID:54680676 +CH$LINK: INCHIKEY VEUZZDOCACZPRY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10444663 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-553 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.514 min +MS$FOCUSED_ION: BASE_PEAK 521.0756 +MS$FOCUSED_ION: PRECURSOR_M/Z 521.0758 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-9000000000-bec850be6104a3e7dab4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0397 C5H5- 1 65.0397 0.17 + 67.019 C4H3O- 1 67.0189 0.23 + 78.9189 Br- 1 78.9189 -0.05 + 93.0345 C6H5O- 1 93.0346 -0.47 + 115.0554 C9H7- 1 115.0553 0.75 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 65.0397 142323.8 21 + 67.019 60640.6 9 + 78.9189 6671431.5 999 + 93.0345 231183.4 34 + 115.0554 141265.8 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094701.txt b/Eawag/MSBNK-Eawag-EQ01094701.txt new file mode 100644 index 00000000000..029861d3fa0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094701.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01094701 +RECORD_TITLE: Chlorophacinone; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10947 +CH$NAME: Chlorophacinone +CH$NAME: 2-[2-(4-chlorophenyl)-2-phenylacetyl]indene-1,3-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H15ClO3 +CH$EXACT_MASS: 374.0710 +CH$SMILES: C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(=O)C3C(=O)C4=CC=CC=C4C3=O +CH$IUPAC: InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H +CH$LINK: CAS 3691-35-8 +CH$LINK: CHEBI 81796 +CH$LINK: KEGG C18514 +CH$LINK: PUBCHEM CID:19402 +CH$LINK: INCHIKEY UDHXJZHVNHGCEC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18286 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-404 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.480 min +MS$FOCUSED_ION: BASE_PEAK 375.0783 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.0782 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-03di-0091000000-8249e18e01d19f584371 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 201.0464 C13H10Cl+ 1 201.0466 -0.54 + 229.0413 C14H10ClO+ 1 229.0415 -0.79 + 235.0754 C16H11O2+ 1 235.0754 -0.01 + 263.0703 C17H11O3+ 1 263.0703 0.07 + 269.0365 C16H10ClO2+ 1 269.0364 0.26 + 297.0313 C17H10ClO3+ 1 297.0313 -0.02 + 357.0676 C23H14ClO2+ 1 357.0677 -0.13 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 201.0464 18168.6 8 + 229.0413 21237.4 9 + 235.0754 560895.8 250 + 263.0703 2235240.2 999 + 269.0365 300299.4 134 + 297.0313 752212.1 336 + 357.0676 479845.2 214 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094702.txt b/Eawag/MSBNK-Eawag-EQ01094702.txt new file mode 100644 index 00000000000..3d4fe87cbdf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094702.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ01094702 +RECORD_TITLE: Chlorophacinone; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10947 +CH$NAME: Chlorophacinone +CH$NAME: 2-[2-(4-chlorophenyl)-2-phenylacetyl]indene-1,3-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H15ClO3 +CH$EXACT_MASS: 374.0710 +CH$SMILES: C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(=O)C3C(=O)C4=CC=CC=C4C3=O +CH$IUPAC: InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H +CH$LINK: CAS 3691-35-8 +CH$LINK: CHEBI 81796 +CH$LINK: KEGG C18514 +CH$LINK: PUBCHEM CID:19402 +CH$LINK: INCHIKEY UDHXJZHVNHGCEC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18286 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-404 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.480 min +MS$FOCUSED_ION: BASE_PEAK 375.0783 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.0782 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-00kr-0091000000-cefae8ab5b688f45de3d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0335 C7H5O+ 1 105.0335 0.24 + 138.9946 C7H4ClO+ 1 138.9945 0.33 + 201.0462 C13H10Cl+ 1 201.0466 -1.98 + 207.0803 C15H11O+ 1 207.0804 -0.57 + 217.0648 C16H9O+ 1 217.0648 -0.15 + 219.0798 C16H11O+ 1 219.0804 -2.7 + 229.0413 C14H10ClO+ 1 229.0415 -0.66 + 235.0752 C16H11O2+ 1 235.0754 -0.66 + 241.0411 C15H10ClO+ 1 241.0415 -1.37 + 245.0595 C17H9O2+ 1 245.0597 -0.71 + 251.0255 C16H8ClO+ 1 251.0258 -1.32 + 261.0547 C17H9O3+ 1 261.0546 0.27 + 262.0625 C17H10O3+ 1 262.0624 0.23 + 263.0701 C17H11O3+ 1 263.0703 -0.51 + 269.0363 C16H10ClO2+ 1 269.0364 -0.19 + 278.1091 C22H14+ 1 278.109 0.35 + 297.0311 C17H10ClO3+ 1 297.0313 -0.54 + 321.0903 C23H13O2+ 1 321.091 -2.29 + 322.0986 C23H14O2+ 1 322.0988 -0.8 + 339.0578 C23H12ClO+ 1 339.0571 1.97 + 357.0673 C23H14ClO2+ 1 357.0677 -1.07 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 105.0335 32065.7 12 + 138.9946 72107.9 28 + 201.0462 151684 59 + 207.0803 169861.2 66 + 217.0648 168923.3 66 + 219.0798 23913.4 9 + 229.0413 58795.1 23 + 235.0752 2550350 999 + 241.0411 67450.4 26 + 245.0595 41365.4 16 + 251.0255 52103.9 20 + 261.0547 20914.6 8 + 262.0625 24457.8 9 + 263.0701 990405.8 387 + 269.0363 1558532.1 610 + 278.1091 45919.6 17 + 297.0311 214365.4 83 + 321.0903 104291.2 40 + 322.0986 209737.5 82 + 339.0578 50757.8 19 + 357.0673 706270.8 276 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094703.txt b/Eawag/MSBNK-Eawag-EQ01094703.txt new file mode 100644 index 00000000000..59039f34e48 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094703.txt @@ -0,0 +1,99 @@ +ACCESSION: MSBNK-Eawag-EQ01094703 +RECORD_TITLE: Chlorophacinone; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10947 +CH$NAME: Chlorophacinone +CH$NAME: 2-[2-(4-chlorophenyl)-2-phenylacetyl]indene-1,3-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H15ClO3 +CH$EXACT_MASS: 374.0710 +CH$SMILES: C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(=O)C3C(=O)C4=CC=CC=C4C3=O +CH$IUPAC: InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H +CH$LINK: CAS 3691-35-8 +CH$LINK: CHEBI 81796 +CH$LINK: KEGG C18514 +CH$LINK: PUBCHEM CID:19402 +CH$LINK: INCHIKEY UDHXJZHVNHGCEC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18286 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-404 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.480 min +MS$FOCUSED_ION: BASE_PEAK 375.0783 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.0782 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-00kr-0091000000-c93d7ea9faf041aa5a3e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0334 C7H5O+ 1 105.0335 -1.21 + 138.9944 C7H4ClO+ 1 138.9945 -0.65 + 165.0695 C13H9+ 1 165.0699 -2.43 + 178.0776 C14H10+ 1 178.0777 -0.62 + 179.0854 C14H11+ 1 179.0855 -0.78 + 191.0855 C15H11+ 1 191.0855 -0.39 + 201.0463 C13H10Cl+ 1 201.0466 -1.23 + 206.0722 C15H10O+ 1 206.0726 -2.13 + 207.0803 C15H11O+ 1 207.0804 -0.57 + 213.0464 C14H10Cl+ 1 213.0466 -0.5 + 217.0647 C16H9O+ 1 217.0648 -0.29 + 219.081 C16H11O+ 1 219.0804 2.52 + 233.0596 C16H9O2+ 1 233.0597 -0.57 + 234.067 C16H10O2+ 1 234.0675 -2.25 + 235.0752 C16H11O2+ 1 235.0754 -0.53 + 241.0414 C15H10ClO+ 1 241.0415 -0.11 + 251.0257 C16H8ClO+ 1 251.0258 -0.65 + 262.0617 C17H10O3+ 1 262.0624 -2.91 + 263.07 C17H11O3+ 1 263.0703 -1.2 + 269.0365 C16H10ClO2+ 1 269.0364 0.26 + 278.109 C22H14+ 1 278.109 0.02 + 294.1041 C22H14O+ 1 294.1039 0.53 + 297.0318 C17H10ClO3+ 1 297.0313 1.72 + 321.0904 C23H13O2+ 1 321.091 -1.91 + 322.0989 C23H14O2+ 1 322.0988 0.33 + 339.0579 C23H12ClO+ 1 339.0571 2.33 + 357.0679 C23H14ClO2+ 1 357.0677 0.47 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 105.0334 97072.2 49 + 138.9944 91891.2 46 + 165.0695 20432.5 10 + 178.0776 45005.9 22 + 179.0854 136764.2 69 + 191.0855 40397.5 20 + 201.0463 145426 74 + 206.0722 19332.6 9 + 207.0803 697660.2 355 + 213.0464 27006.8 13 + 217.0647 500238.5 255 + 219.081 18239.4 9 + 233.0596 296366.5 151 + 234.067 109408.5 55 + 235.0752 1958194.2 999 + 241.0414 292052.5 148 + 251.0257 177434.1 90 + 262.0617 100628.6 51 + 263.07 198149.9 101 + 269.0365 935957 477 + 278.109 100826.5 51 + 294.1041 104959.5 53 + 297.0318 33739 17 + 321.0904 194991 99 + 322.0989 301036 153 + 339.0579 53835.1 27 + 357.0679 238337.7 121 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094704.txt b/Eawag/MSBNK-Eawag-EQ01094704.txt new file mode 100644 index 00000000000..228fe3971b1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094704.txt @@ -0,0 +1,129 @@ +ACCESSION: MSBNK-Eawag-EQ01094704 +RECORD_TITLE: Chlorophacinone; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10947 +CH$NAME: Chlorophacinone +CH$NAME: 2-[2-(4-chlorophenyl)-2-phenylacetyl]indene-1,3-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H15ClO3 +CH$EXACT_MASS: 374.0710 +CH$SMILES: C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(=O)C3C(=O)C4=CC=CC=C4C3=O +CH$IUPAC: InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H +CH$LINK: CAS 3691-35-8 +CH$LINK: CHEBI 81796 +CH$LINK: KEGG C18514 +CH$LINK: PUBCHEM CID:19402 +CH$LINK: INCHIKEY UDHXJZHVNHGCEC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18286 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-404 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.480 min +MS$FOCUSED_ION: BASE_PEAK 375.0783 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.0782 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0as0-0391000000-7142a1b3b8c976197d55 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0336 C7H5O+ 1 105.0335 0.67 + 129.0337 C9H5O+ 1 129.0335 1.56 + 133.0287 C8H5O2+ 1 133.0284 2.57 + 138.9943 C7H4ClO+ 1 138.9945 -1.86 + 157.0283 C10H5O2+ 1 157.0284 -0.61 + 165.0695 C13H9+ 1 165.0699 -2.15 + 166.0779 C13H10+ 1 166.0777 1.28 + 177.0701 C14H9+ 1 177.0699 1.09 + 178.0777 C14H10+ 1 178.0777 -0.11 + 179.0856 C14H11+ 1 179.0855 0.41 + 189.0698 C15H9+ 1 189.0699 -0.41 + 190.0773 C15H10+ 1 190.0777 -2.25 + 191.085 C15H11+ 1 191.0855 -2.63 + 193.0648 C14H9O+ 1 193.0648 0.3 + 201.0469 C13H10Cl+ 1 201.0466 1.89 + 205.0645 C15H9O+ 1 205.0648 -1.24 + 206.0724 C15H10O+ 1 206.0726 -0.87 + 207.0804 C15H11O+ 1 207.0804 -0.27 + 213.0464 C14H10Cl+ 1 213.0466 -0.78 + 217.0648 C16H9O+ 1 217.0648 -0.08 + 218.0723 C16H10O+ 1 218.0726 -1.54 + 223.0309 C15H8Cl+ 1 223.0309 -0.03 + 233.0597 C16H9O2+ 1 233.0597 0.15 + 234.0673 C16H10O2+ 1 234.0675 -0.94 + 235.0753 C16H11O2+ 1 235.0754 -0.34 + 241.0413 C15H10ClO+ 1 241.0415 -0.87 + 245.0606 C17H9O2+ 1 245.0597 3.84 + 251.0258 C16H8ClO+ 1 251.0258 0.02 + 262.0622 C17H10O3+ 1 262.0624 -0.82 + 263.0714 C17H11O3+ 1 263.0703 4.13 + 265.1013 C21H13+ 1 265.1012 0.34 + 266.1087 C21H14+ 1 266.109 -0.96 + 269.0366 C16H10ClO2+ 1 269.0364 0.83 + 276.0939 C22H12+ 1 276.0934 1.98 + 277.101 C22H13+ 1 277.1012 -0.71 + 278.1092 C22H14+ 1 278.109 0.78 + 293.0964 C22H13O+ 1 293.0961 0.99 + 294.1032 C22H14O+ 1 294.1039 -2.27 + 304.0879 C23H12O+ 1 304.0883 -1.08 + 305.0961 C23H13O+ 1 305.0961 0.08 + 321.091 C23H13O2+ 1 321.091 -0.1 + 322.0982 C23H14O2+ 1 322.0988 -1.94 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 105.0336 203874.7 259 + 129.0337 66206.8 84 + 133.0287 32104 40 + 138.9943 97359.4 123 + 157.0283 66331.7 84 + 165.0695 68528.6 87 + 166.0779 130563.2 165 + 177.0701 16382.5 20 + 178.0777 318851.4 405 + 179.0856 490131.1 623 + 189.0698 70220.9 89 + 190.0773 24880.9 31 + 191.085 47953.3 60 + 193.0648 27352.2 34 + 201.0469 67006.8 85 + 205.0645 45320.8 57 + 206.0724 114762.6 145 + 207.0804 697789.8 887 + 213.0464 63904.2 81 + 217.0648 568119 722 + 218.0723 26831.7 34 + 223.0309 19857.1 25 + 233.0597 450282 572 + 234.0673 217604.5 276 + 235.0753 785876.3 999 + 241.0413 235828.9 299 + 245.0606 14861.4 18 + 251.0258 161643.7 205 + 262.0622 74663.7 94 + 263.0714 16429.6 20 + 265.1013 107193.8 136 + 266.1087 27876.7 35 + 269.0366 201591.2 256 + 276.0939 57226.2 72 + 277.101 79714.1 101 + 278.1092 96578.7 122 + 293.0964 109940 139 + 294.1032 143004.6 181 + 304.0879 133921 170 + 305.0961 29136.5 37 + 321.091 278062.5 353 + 322.0982 108100.4 137 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094705.txt b/Eawag/MSBNK-Eawag-EQ01094705.txt new file mode 100644 index 00000000000..8447bc74c18 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094705.txt @@ -0,0 +1,137 @@ +ACCESSION: MSBNK-Eawag-EQ01094705 +RECORD_TITLE: Chlorophacinone; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10947 +CH$NAME: Chlorophacinone +CH$NAME: 2-[2-(4-chlorophenyl)-2-phenylacetyl]indene-1,3-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H15ClO3 +CH$EXACT_MASS: 374.0710 +CH$SMILES: C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(=O)C3C(=O)C4=CC=CC=C4C3=O +CH$IUPAC: InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H +CH$LINK: CAS 3691-35-8 +CH$LINK: CHEBI 81796 +CH$LINK: KEGG C18514 +CH$LINK: PUBCHEM CID:19402 +CH$LINK: INCHIKEY UDHXJZHVNHGCEC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18286 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-404 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.480 min +MS$FOCUSED_ION: BASE_PEAK 375.0783 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.0782 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-0891000000-c0ed67ac6bdba0379ad6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0388 C6H5+ 1 77.0386 2.38 + 95.0491 C6H7O+ 1 95.0491 -0.59 + 105.0336 C7H5O+ 1 105.0335 1.26 + 125.0152 C7H6Cl+ 1 125.0153 -0.49 + 129.0337 C9H5O+ 1 129.0335 1.92 + 131.0491 C9H7O+ 1 131.0491 0.06 + 133.0287 C8H5O2+ 1 133.0284 2.45 + 138.995 C7H4ClO+ 1 138.9945 3.19 + 157.028 C10H5O2+ 1 157.0284 -2.46 + 165.0104 C9H6ClO+ 1 165.0102 1.55 + 165.0701 C13H9+ 1 165.0699 1.09 + 166.0779 C13H10+ 1 166.0777 1.46 + 176.0624 C14H8+ 1 176.0621 2.13 + 177.0693 C14H9+ 1 177.0699 -3.14 + 178.0778 C14H10+ 1 178.0777 0.4 + 179.0855 C14H11+ 1 179.0855 -0.02 + 189.07 C15H9+ 1 189.0699 0.56 + 190.077 C15H10+ 1 190.0777 -3.61 + 191.0854 C15H11+ 1 191.0855 -0.87 + 193.0647 C14H9O+ 1 193.0648 -0.65 + 194.0734 C14H10O+ 1 194.0726 3.92 + 205.0643 C15H9O+ 1 205.0648 -2.21 + 206.073 C15H10O+ 1 206.0726 1.73 + 207.0804 C15H11O+ 1 207.0804 0.02 + 213.047 C14H10Cl+ 1 213.0466 2.15 + 216.0575 C16H8O+ 1 216.057 2.45 + 217.0647 C16H9O+ 1 217.0648 -0.5 + 218.0724 C16H10O+ 1 218.0726 -0.91 + 223.0312 C15H8Cl+ 1 223.0309 1.14 + 233.0598 C16H9O2+ 1 233.0597 0.21 + 234.0675 C16H10O2+ 1 234.0675 -0.1 + 235.0754 C16H11O2+ 1 235.0754 0.05 + 241.0418 C15H10ClO+ 1 241.0415 1.48 + 251.0259 C16H8ClO+ 1 251.0258 0.14 + 262.0615 C17H10O3+ 1 262.0624 -3.73 + 265.1012 C21H13+ 1 265.1012 0 + 266.1088 C21H14+ 1 266.109 -0.85 + 276.0932 C22H12+ 1 276.0934 -0.56 + 277.1006 C22H13+ 1 277.1012 -2.25 + 278.1093 C22H14+ 1 278.109 1.11 + 292.0884 C22H12O+ 1 292.0883 0.41 + 293.0959 C22H13O+ 1 293.0961 -0.78 + 294.1033 C22H14O+ 1 294.1039 -1.96 + 304.0891 C23H12O+ 1 304.0883 2.73 + 305.0968 C23H13O+ 1 305.0961 2.38 + 321.0913 C23H13O2+ 1 321.091 0.94 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 77.0388 30815.2 30 + 95.0491 62220.8 60 + 105.0336 283187.2 276 + 125.0152 18300.1 17 + 129.0337 192647.6 188 + 131.0491 27584 26 + 133.0287 60195.3 58 + 138.995 45029.7 43 + 157.028 68991.6 67 + 165.0104 15197.6 14 + 165.0701 125930.5 123 + 166.0779 146776.5 143 + 176.0624 23259.2 22 + 177.0693 72712 71 + 178.0778 1022553.9 999 + 179.0855 449722.8 439 + 189.07 258276.3 252 + 190.077 21698.4 21 + 191.0854 18168 17 + 193.0647 26507.1 25 + 194.0734 13431.2 13 + 205.0643 146468.7 143 + 206.073 133033.7 129 + 207.0804 366389.4 357 + 213.047 29444.4 28 + 216.0575 12161.8 11 + 217.0647 373056.7 364 + 218.0724 23424 22 + 223.0312 65002 63 + 233.0598 361778.9 353 + 234.0675 127504.6 124 + 235.0754 159450.8 155 + 241.0418 81162.1 79 + 251.0259 105205.7 102 + 262.0615 33317.6 32 + 265.1012 284985.8 278 + 266.1088 31802 31 + 276.0932 169994.9 166 + 277.1006 90962.5 88 + 278.1093 57674.4 56 + 292.0884 54284.1 53 + 293.0959 145136.2 141 + 294.1033 56574.6 55 + 304.0891 116426.3 113 + 305.0968 33634.9 32 + 321.0913 186652.1 182 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094706.txt b/Eawag/MSBNK-Eawag-EQ01094706.txt new file mode 100644 index 00000000000..4ce804f2d34 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094706.txt @@ -0,0 +1,137 @@ +ACCESSION: MSBNK-Eawag-EQ01094706 +RECORD_TITLE: Chlorophacinone; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10947 +CH$NAME: Chlorophacinone +CH$NAME: 2-[2-(4-chlorophenyl)-2-phenylacetyl]indene-1,3-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H15ClO3 +CH$EXACT_MASS: 374.0710 +CH$SMILES: C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(=O)C3C(=O)C4=CC=CC=C4C3=O +CH$IUPAC: InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H +CH$LINK: CAS 3691-35-8 +CH$LINK: CHEBI 81796 +CH$LINK: KEGG C18514 +CH$LINK: PUBCHEM CID:19402 +CH$LINK: INCHIKEY UDHXJZHVNHGCEC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18286 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-404 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.480 min +MS$FOCUSED_ION: BASE_PEAK 375.0783 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.0782 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-0940000000-649a572cad2e23b42a02 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.58 + 77.0386 C6H5+ 1 77.0386 0.4 + 89.0385 C7H5+ 1 89.0386 -0.69 + 91.0541 C7H7+ 1 91.0542 -1.41 + 95.0491 C6H7O+ 1 95.0491 -0.43 + 101.0385 C8H5+ 1 101.0386 -1.16 + 103.0543 C8H7+ 1 103.0542 0.7 + 105.0335 C7H5O+ 1 105.0335 0.09 + 119.0491 C8H7O+ 1 119.0491 -0.48 + 125.0148 C7H6Cl+ 1 125.0153 -3.36 + 129.0334 C9H5O+ 1 129.0335 -0.56 + 131.0496 C9H7O+ 1 131.0491 3.32 + 133.0284 C8H5O2+ 1 133.0284 -0.3 + 137.0154 C8H6Cl+ 1 137.0153 1.02 + 138.9945 C7H4ClO+ 1 138.9945 -0.43 + 165.0099 C9H6ClO+ 1 165.0102 -1.41 + 165.07 C13H9+ 1 165.0699 0.53 + 166.0774 C13H10+ 1 166.0777 -1.66 + 169.0645 C12H9O+ 1 169.0648 -1.97 + 176.062 C14H8+ 1 176.0621 -0.56 + 177.0697 C14H9+ 1 177.0699 -0.9 + 178.0777 C14H10+ 1 178.0777 -0.11 + 179.0852 C14H11+ 1 179.0855 -1.72 + 188.0623 C15H8+ 1 188.0621 1.37 + 189.0698 C15H9+ 1 189.0699 -0.32 + 190.0776 C15H10+ 1 190.0777 -0.32 + 205.0644 C15H9O+ 1 205.0648 -2.14 + 206.0726 C15H10O+ 1 206.0726 -0.13 + 207.0801 C15H11O+ 1 207.0804 -1.74 + 217.0643 C16H9O+ 1 217.0648 -2.4 + 223.0311 C15H8Cl+ 1 223.0309 0.73 + 233.0597 C16H9O2+ 1 233.0597 -0.05 + 234.0681 C16H10O2+ 1 234.0675 2.45 + 235.0757 C16H11O2+ 1 235.0754 1.54 + 251.0258 C16H8ClO+ 1 251.0258 0.08 + 263.0859 C21H11+ 1 263.0855 1.59 + 264.0935 C21H12+ 1 264.0934 0.39 + 265.1011 C21H13+ 1 265.1012 -0.12 + 274.0781 C22H10+ 1 274.0777 1.52 + 275.0848 C22H11+ 1 275.0855 -2.63 + 276.0932 C22H12+ 1 276.0934 -0.56 + 277.1014 C22H13+ 1 277.1012 0.94 + 292.0888 C22H12O+ 1 292.0883 1.77 + 293.0969 C22H13O+ 1 293.0961 2.76 + 320.0837 C23H12O2+ 1 320.0832 1.55 + 321.0904 C23H13O2+ 1 321.091 -1.91 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 53.0385 27479.3 20 + 77.0386 71326 53 + 89.0385 24375 18 + 91.0541 20036.2 15 + 95.0491 120637.4 91 + 101.0385 37778.3 28 + 103.0543 52051.3 39 + 105.0335 232551.5 175 + 119.0491 30700.2 23 + 125.0148 21088.8 15 + 129.0334 200350.9 151 + 131.0496 48689.7 36 + 133.0284 49144.6 37 + 137.0154 35826.2 27 + 138.9945 30152.2 22 + 165.0099 18701.2 14 + 165.07 216877 163 + 166.0774 99146.1 74 + 169.0645 15237.2 11 + 176.062 121139.1 91 + 177.0697 85617.6 64 + 178.0777 1324239.9 999 + 179.0852 189052.3 142 + 188.0623 36475.8 27 + 189.0698 494941.3 373 + 190.0776 23529.3 17 + 205.0644 152409.1 114 + 206.0726 74234.3 56 + 207.0801 92963.8 70 + 217.0643 144421.7 108 + 223.0311 85564 64 + 233.0597 225599 170 + 234.0681 31547.3 23 + 235.0757 16307.7 12 + 251.0258 21270.4 16 + 263.0859 67185.4 50 + 264.0935 34043 25 + 265.1011 358676.7 270 + 274.0781 19503.4 14 + 275.0848 16240.7 12 + 276.0932 265539.4 200 + 277.1014 41379.4 31 + 292.0888 109174.9 82 + 293.0969 89826.1 67 + 320.0837 37352.8 28 + 321.0904 81049.9 61 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094707.txt b/Eawag/MSBNK-Eawag-EQ01094707.txt new file mode 100644 index 00000000000..c9d85d1987a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094707.txt @@ -0,0 +1,125 @@ +ACCESSION: MSBNK-Eawag-EQ01094707 +RECORD_TITLE: Chlorophacinone; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10947 +CH$NAME: Chlorophacinone +CH$NAME: 2-[2-(4-chlorophenyl)-2-phenylacetyl]indene-1,3-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H15ClO3 +CH$EXACT_MASS: 374.0710 +CH$SMILES: C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(=O)C3C(=O)C4=CC=CC=C4C3=O +CH$IUPAC: InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H +CH$LINK: CAS 3691-35-8 +CH$LINK: CHEBI 81796 +CH$LINK: KEGG C18514 +CH$LINK: PUBCHEM CID:19402 +CH$LINK: INCHIKEY UDHXJZHVNHGCEC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18286 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-404 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.480 min +MS$FOCUSED_ION: BASE_PEAK 375.0783 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.0782 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-1930000000-0c8c88e7c443a21f6f6e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 0.68 + 53.0386 C4H5+ 1 53.0386 0.22 + 75.0229 C6H3+ 1 75.0229 0.18 + 77.0386 C6H5+ 1 77.0386 -0.29 + 89.0387 C7H5+ 1 89.0386 1.37 + 91.0545 C7H7+ 1 91.0542 3.11 + 95.0491 C6H7O+ 1 95.0491 -0.03 + 101.0386 C8H5+ 1 101.0386 -0.18 + 102.0463 C8H6+ 1 102.0464 -0.74 + 103.0543 C8H7+ 1 103.0542 0.7 + 115.0543 C9H7+ 1 115.0542 0.21 + 119.0491 C8H7O+ 1 119.0491 -0.54 + 129.0102 C6H6ClO+ 1 129.0102 0.32 + 129.0334 C9H5O+ 1 129.0335 -0.92 + 131.0495 C9H7O+ 1 131.0491 3.09 + 137.0156 C8H6Cl+ 1 137.0153 2.25 + 139.0543 C11H7+ 1 139.0542 0.66 + 151.0547 C12H7+ 1 151.0542 3.21 + 152.0621 C12H8+ 1 152.0621 0.49 + 163.0542 C13H7+ 1 163.0542 0.14 + 164.0624 C13H8+ 1 164.0621 2.29 + 165.0699 C13H9+ 1 165.0699 -0.12 + 169.0647 C12H9O+ 1 169.0648 -0.71 + 176.062 C14H8+ 1 176.0621 -0.39 + 177.0698 C14H9+ 1 177.0699 -0.21 + 178.0777 C14H10+ 1 178.0777 -0.02 + 187.054 C15H7+ 1 187.0542 -1.4 + 188.0619 C15H8+ 1 188.0621 -0.58 + 189.07 C15H9+ 1 189.0699 0.4 + 205.0643 C15H9O+ 1 205.0648 -2.43 + 223.0312 C15H8Cl+ 1 223.0309 1.48 + 239.0859 C19H11+ 1 239.0855 1.39 + 250.0779 C20H10+ 1 250.0777 0.67 + 263.0856 C21H11+ 1 263.0855 0.43 + 264.0931 C21H12+ 1 264.0934 -0.77 + 265.1011 C21H13+ 1 265.1012 -0.35 + 274.0778 C22H10+ 1 274.0777 0.41 + 275.0858 C22H11+ 1 275.0855 1.14 + 276.094 C22H12+ 1 276.0934 2.31 + 292.0891 C22H12O+ 1 292.0883 2.71 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 51.023 61377 76 + 53.0386 41471.7 51 + 75.0229 146048.1 182 + 77.0386 157066.8 196 + 89.0387 45731.2 57 + 91.0545 32368.9 40 + 95.0491 188887.1 235 + 101.0386 118532.5 147 + 102.0463 60484.3 75 + 103.0543 155026.8 193 + 115.0543 25242.5 31 + 119.0491 57930 72 + 129.0102 10660.2 13 + 129.0334 56604.5 70 + 131.0495 21273.9 26 + 137.0156 35267.3 44 + 139.0543 19153.2 23 + 151.0547 27435.4 34 + 152.0621 161793.9 202 + 163.0542 63448.4 79 + 164.0624 40282.8 50 + 165.0699 299287.4 373 + 169.0647 74492.4 93 + 176.062 259599.4 324 + 177.0698 157514.6 196 + 178.0777 800120.2 999 + 187.054 111636.1 139 + 188.0619 140786.2 175 + 189.07 344401.7 430 + 205.0643 107200.9 133 + 223.0312 34210.9 42 + 239.0859 67396.9 84 + 250.0779 39117.4 48 + 263.0856 312483.6 390 + 264.0931 25276.2 31 + 265.1011 170603.5 213 + 274.0778 119148.5 148 + 275.0858 26226.4 32 + 276.094 159405.9 199 + 292.0891 81646.5 101 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094751.txt b/Eawag/MSBNK-Eawag-EQ01094751.txt new file mode 100644 index 00000000000..d1cba003085 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094751.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01094751 +RECORD_TITLE: Chlorophacinone; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10947 +CH$NAME: Chlorophacinone +CH$NAME: 2-[2-(4-chlorophenyl)-2-phenylacetyl]indene-1,3-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H15ClO3 +CH$EXACT_MASS: 374.0710 +CH$SMILES: C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(=O)C3C(=O)C4=CC=CC=C4C3=O +CH$IUPAC: InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H +CH$LINK: CAS 3691-35-8 +CH$LINK: CHEBI 81796 +CH$LINK: KEGG C18514 +CH$LINK: PUBCHEM CID:19402 +CH$LINK: INCHIKEY UDHXJZHVNHGCEC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18286 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-402 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.469 min +MS$FOCUSED_ION: BASE_PEAK 373.0634 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.0637 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-00di-0009000000-ce0a187fc8433cbabbba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 201.0475 C13H10Cl- 1 201.0477 -1 + 373.0637 C23H14ClO3- 1 373.0637 -0.07 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 201.0475 291381.4 5 + 373.0637 50148252 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094752.txt b/Eawag/MSBNK-Eawag-EQ01094752.txt new file mode 100644 index 00000000000..8f70efea0f9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094752.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01094752 +RECORD_TITLE: Chlorophacinone; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10947 +CH$NAME: Chlorophacinone +CH$NAME: 2-[2-(4-chlorophenyl)-2-phenylacetyl]indene-1,3-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H15ClO3 +CH$EXACT_MASS: 374.0710 +CH$SMILES: C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(=O)C3C(=O)C4=CC=CC=C4C3=O +CH$IUPAC: InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H +CH$LINK: CAS 3691-35-8 +CH$LINK: CHEBI 81796 +CH$LINK: KEGG C18514 +CH$LINK: PUBCHEM CID:19402 +CH$LINK: INCHIKEY UDHXJZHVNHGCEC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18286 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-402 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.469 min +MS$FOCUSED_ION: BASE_PEAK 373.0634 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.0637 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0uk9-0198000000-faf0b80bf70017356560 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 145.0295 C9H5O2- 1 145.0295 -0.16 + 160.0167 C9H4O3- 1 160.0166 0.51 + 172.0166 C10H4O3- 1 172.0166 0.15 + 201.0477 C13H10Cl- 1 201.0477 0.44 + 373.0636 C23H14ClO3- 1 373.0637 -0.31 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 145.0295 2801608.2 143 + 160.0167 218063 11 + 172.0166 811392.4 41 + 201.0477 19512830 999 + 373.0636 18186166 931 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094753.txt b/Eawag/MSBNK-Eawag-EQ01094753.txt new file mode 100644 index 00000000000..e9a667c9b08 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094753.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01094753 +RECORD_TITLE: Chlorophacinone; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10947 +CH$NAME: Chlorophacinone +CH$NAME: 2-[2-(4-chlorophenyl)-2-phenylacetyl]indene-1,3-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H15ClO3 +CH$EXACT_MASS: 374.0710 +CH$SMILES: C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(=O)C3C(=O)C4=CC=CC=C4C3=O +CH$IUPAC: InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H +CH$LINK: CAS 3691-35-8 +CH$LINK: CHEBI 81796 +CH$LINK: KEGG C18514 +CH$LINK: PUBCHEM CID:19402 +CH$LINK: INCHIKEY UDHXJZHVNHGCEC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18286 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-402 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.469 min +MS$FOCUSED_ION: BASE_PEAK 373.0634 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.0637 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0udi-0290000000-eef2a7df79ae240506cc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.0271 C8H4O- 1 116.0268 2.48 + 144.0218 C9H4O2- 1 144.0217 0.57 + 145.0295 C9H5O2- 1 145.0295 0.16 + 160.0167 C9H4O3- 1 160.0166 0.79 + 172.0166 C10H4O3- 1 172.0166 0.32 + 201.0477 C13H10Cl- 1 201.0477 0.44 + 373.0636 C23H14ClO3- 1 373.0637 -0.31 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 116.0271 142049.8 8 + 144.0218 868604.8 53 + 145.0295 2903894.2 177 + 160.0167 182272.6 11 + 172.0166 712221.1 43 + 201.0477 16354009 999 + 373.0636 536779.8 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094754.txt b/Eawag/MSBNK-Eawag-EQ01094754.txt new file mode 100644 index 00000000000..53a88eed34e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094754.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01094754 +RECORD_TITLE: Chlorophacinone; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10947 +CH$NAME: Chlorophacinone +CH$NAME: 2-[2-(4-chlorophenyl)-2-phenylacetyl]indene-1,3-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H15ClO3 +CH$EXACT_MASS: 374.0710 +CH$SMILES: C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(=O)C3C(=O)C4=CC=CC=C4C3=O +CH$IUPAC: InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H +CH$LINK: CAS 3691-35-8 +CH$LINK: CHEBI 81796 +CH$LINK: KEGG C18514 +CH$LINK: PUBCHEM CID:19402 +CH$LINK: INCHIKEY UDHXJZHVNHGCEC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18286 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-402 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.469 min +MS$FOCUSED_ION: BASE_PEAK 373.0634 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.0637 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0udj-0940000000-f4e5139b719157ded0e6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0268 C6H4O- 1 92.0268 0.03 + 116.0268 C8H4O- 1 116.0268 0.31 + 144.0216 C9H4O2- 1 144.0217 -0.7 + 145.0295 C9H5O2- 1 145.0295 0.16 + 172.0163 C10H4O3- 1 172.0166 -1.45 + 201.0478 C13H10Cl- 1 201.0477 0.89 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 92.0268 57130.1 23 + 116.0268 1164611.4 479 + 144.0216 957706.6 394 + 145.0295 2355601.5 970 + 172.0163 127959.6 52 + 201.0478 2425604.8 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094755.txt b/Eawag/MSBNK-Eawag-EQ01094755.txt new file mode 100644 index 00000000000..ab50619eb47 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094755.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Eawag-EQ01094755 +RECORD_TITLE: Chlorophacinone; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10947 +CH$NAME: Chlorophacinone +CH$NAME: 2-[2-(4-chlorophenyl)-2-phenylacetyl]indene-1,3-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H15ClO3 +CH$EXACT_MASS: 374.0710 +CH$SMILES: C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(=O)C3C(=O)C4=CC=CC=C4C3=O +CH$IUPAC: InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H +CH$LINK: CAS 3691-35-8 +CH$LINK: CHEBI 81796 +CH$LINK: KEGG C18514 +CH$LINK: PUBCHEM CID:19402 +CH$LINK: INCHIKEY UDHXJZHVNHGCEC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18286 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-402 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.469 min +MS$FOCUSED_ION: BASE_PEAK 373.0634 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.0637 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-014j-1900000000-0a1c8c9f854bef67650e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0318 C7H4- 1 88.0318 -0.93 + 92.027 C6H4O- 1 92.0268 3.02 + 116.0268 C8H4O- 1 116.0268 0.31 + 144.0219 C9H4O2- 1 144.0217 1.32 + 145.0296 C9H5O2- 1 145.0295 0.37 + 201.0478 C13H10Cl- 1 201.0477 0.82 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 88.0318 403235.9 164 + 92.027 109892.6 44 + 116.0268 2442030.2 999 + 144.0219 368816.6 150 + 145.0296 1513551 619 + 201.0478 213622.3 87 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094756.txt b/Eawag/MSBNK-Eawag-EQ01094756.txt new file mode 100644 index 00000000000..594e75b2b99 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094756.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01094756 +RECORD_TITLE: Chlorophacinone; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10947 +CH$NAME: Chlorophacinone +CH$NAME: 2-[2-(4-chlorophenyl)-2-phenylacetyl]indene-1,3-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H15ClO3 +CH$EXACT_MASS: 374.0710 +CH$SMILES: C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(=O)C3C(=O)C4=CC=CC=C4C3=O +CH$IUPAC: InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H +CH$LINK: CAS 3691-35-8 +CH$LINK: CHEBI 81796 +CH$LINK: KEGG C18514 +CH$LINK: PUBCHEM CID:19402 +CH$LINK: INCHIKEY UDHXJZHVNHGCEC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18286 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-402 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.469 min +MS$FOCUSED_ION: BASE_PEAK 373.0634 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.0637 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-014i-3900000000-3dce68578b19ef0c4694 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0318 C7H4- 1 88.0318 -0.84 + 92.027 C6H4O- 1 92.0268 3.1 + 116.0268 C8H4O- 1 116.0268 0.18 + 145.0294 C9H5O2- 1 145.0295 -0.58 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 88.0318 1275157.8 452 + 92.027 122143.8 43 + 116.0268 2817094 999 + 145.0294 1158471.2 410 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094757.txt b/Eawag/MSBNK-Eawag-EQ01094757.txt new file mode 100644 index 00000000000..25dbb2e65df --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094757.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01094757 +RECORD_TITLE: Chlorophacinone; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10947 +CH$NAME: Chlorophacinone +CH$NAME: 2-[2-(4-chlorophenyl)-2-phenylacetyl]indene-1,3-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H15ClO3 +CH$EXACT_MASS: 374.0710 +CH$SMILES: C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(=O)C3C(=O)C4=CC=CC=C4C3=O +CH$IUPAC: InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H +CH$LINK: CAS 3691-35-8 +CH$LINK: CHEBI 81796 +CH$LINK: KEGG C18514 +CH$LINK: PUBCHEM CID:19402 +CH$LINK: INCHIKEY UDHXJZHVNHGCEC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18286 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-402 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.469 min +MS$FOCUSED_ION: BASE_PEAK 373.0634 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.0637 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-000i-9200000000-d1dcb093adb5a07e0b0e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0318 C7H4- 1 88.0318 -0.15 + 116.0267 C8H4O- 1 116.0268 -0.94 + 145.0297 C9H5O2- 1 145.0295 1.63 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 88.0318 4432079 999 + 116.0267 1125499.6 253 + 145.0297 166634.7 37 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094758.txt b/Eawag/MSBNK-Eawag-EQ01094758.txt new file mode 100644 index 00000000000..ed033543eea --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094758.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01094758 +RECORD_TITLE: Chlorophacinone; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10947 +CH$NAME: Chlorophacinone +CH$NAME: 2-[2-(4-chlorophenyl)-2-phenylacetyl]indene-1,3-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H15ClO3 +CH$EXACT_MASS: 374.0710 +CH$SMILES: C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(=O)C3C(=O)C4=CC=CC=C4C3=O +CH$IUPAC: InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H +CH$LINK: CAS 3691-35-8 +CH$LINK: CHEBI 81796 +CH$LINK: KEGG C18514 +CH$LINK: PUBCHEM CID:19402 +CH$LINK: INCHIKEY UDHXJZHVNHGCEC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18286 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-402 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.469 min +MS$FOCUSED_ION: BASE_PEAK 373.0634 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.0637 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-000i-9000000000-7c8fbb6640e0b257b6b4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0318 C7H4- 1 88.0318 -0.32 + 116.0269 C8H4O- 1 116.0268 0.96 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 88.0318 4846282.5 999 + 116.0269 211831.2 43 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094759.txt b/Eawag/MSBNK-Eawag-EQ01094759.txt new file mode 100644 index 00000000000..a7db10ccb7a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094759.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01094759 +RECORD_TITLE: Chlorophacinone; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10947 +CH$NAME: Chlorophacinone +CH$NAME: 2-[2-(4-chlorophenyl)-2-phenylacetyl]indene-1,3-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H15ClO3 +CH$EXACT_MASS: 374.0710 +CH$SMILES: C1=CC=C(C=C1)C(C2=CC=C(C=C2)Cl)C(=O)C3C(=O)C4=CC=CC=C4C3=O +CH$IUPAC: InChI=1S/C23H15ClO3/c24-16-12-10-15(11-13-16)19(14-6-2-1-3-7-14)23(27)20-21(25)17-8-4-5-9-18(17)22(20)26/h1-13,19-20H +CH$LINK: CAS 3691-35-8 +CH$LINK: CHEBI 81796 +CH$LINK: KEGG C18514 +CH$LINK: PUBCHEM CID:19402 +CH$LINK: INCHIKEY UDHXJZHVNHGCEC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18286 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-402 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.469 min +MS$FOCUSED_ION: BASE_PEAK 373.0634 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.0637 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-000i-9000000000-8092a2e2914987314459 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0318 C7H4- 1 88.0318 -0.15 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 88.0318 2933730 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094901.txt b/Eawag/MSBNK-Eawag-EQ01094901.txt new file mode 100644 index 00000000000..cf23b9dc5d1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094901.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ01094901 +RECORD_TITLE: S-Methoprene; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10949 +CH$NAME: S-Methoprene +CH$NAME: (+)-Methoprene;(7S)-Methoprene;ZR 2458 +CH$NAME: propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H34O3 +CH$EXACT_MASS: 310.2508 +CH$SMILES: CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC +CH$IUPAC: InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3 +CH$LINK: CAS 40596-69-8 +CH$LINK: PUBCHEM CID:38532 +CH$LINK: INCHIKEY NFGXHKASABOEEW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35316 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-338 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.124 min +MS$FOCUSED_ION: BASE_PEAK 279.2317 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.2581 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-000f-0940000000-73166d2dbb0b72d1e9f4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0702 C6H9+ 1 81.0699 3.54 + 95.0857 C7H11+ 1 95.0855 1.96 + 97.1013 C7H13+ 1 97.1012 1.07 + 109.1014 C8H13+ 1 109.1012 1.76 + 123.1172 C9H15+ 1 123.1168 2.71 + 125.0598 C7H9O2+ 1 125.0597 0.64 + 127.0755 C7H11O2+ 1 127.0754 0.83 + 135.117 C10H15+ 1 135.1168 1.62 + 137.1325 C10H17+ 1 137.1325 0.29 + 155.1066 C9H15O2+ 1 155.1067 -0.54 + 163.112 C11H15O+ 1 163.1117 1.72 + 167.1069 C10H15O2+ 1 167.1067 1.7 + 177.1637 C13H21+ 1 177.1638 -0.58 + 181.1227 C11H17O2+ 1 181.1223 2.12 + 191.1794 C14H23+ 1 191.1794 0.08 + 201.1643 C15H21+ 1 201.1638 2.57 + 219.1744 C15H23O+ 1 219.1743 0.38 + 237.1849 C15H25O2+ 1 237.1849 -0.12 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 81.0702 186372.5 17 + 95.0857 357977.9 33 + 97.1013 313981.2 29 + 109.1014 346373.6 32 + 123.1172 204620.3 19 + 125.0598 183872.8 17 + 127.0755 300149.8 28 + 135.117 368032.8 34 + 137.1325 1291927.5 121 + 155.1066 309843.1 29 + 163.112 167773.1 15 + 167.1069 218834.1 20 + 177.1637 833669.8 78 + 181.1227 558417.8 52 + 191.1794 10629801 999 + 201.1643 248945.3 23 + 219.1744 3720524.8 349 + 237.1849 4589844.5 431 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094902.txt b/Eawag/MSBNK-Eawag-EQ01094902.txt new file mode 100644 index 00000000000..e07059a014d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094902.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-Eawag-EQ01094902 +RECORD_TITLE: S-Methoprene; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10949 +CH$NAME: S-Methoprene +CH$NAME: (+)-Methoprene;(7S)-Methoprene;ZR 2458 +CH$NAME: propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H34O3 +CH$EXACT_MASS: 310.2508 +CH$SMILES: CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC +CH$IUPAC: InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3 +CH$LINK: CAS 40596-69-8 +CH$LINK: PUBCHEM CID:38532 +CH$LINK: INCHIKEY NFGXHKASABOEEW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35316 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-338 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.124 min +MS$FOCUSED_ION: BASE_PEAK 279.2317 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.2581 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-000f-2910000000-4eb4748556627786e450 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.07 C4H9+ 1 57.0699 1.6 + 69.0699 C5H9+ 1 69.0699 0.19 + 79.0543 C6H7+ 1 79.0542 0.99 + 81.0699 C6H9+ 1 81.0699 0.62 + 83.0854 C6H11+ 1 83.0855 -1.86 + 85.0648 C5H9O+ 1 85.0648 0.34 + 93.0699 C7H9+ 1 93.0699 0.11 + 95.0489 C6H7O+ 1 95.0491 -2.92 + 95.0855 C7H11+ 1 95.0855 -0.36 + 97.0652 C6H9O+ 1 97.0648 4.46 + 97.101 C7H13+ 1 97.1012 -1.75 + 107.0853 C8H11+ 1 107.0855 -2.46 + 109.1011 C8H13+ 1 109.1012 -0.48 + 111.0808 C7H11O+ 1 111.0804 3.03 + 121.1011 C9H13+ 1 121.1012 -0.55 + 123.1168 C9H15+ 1 123.1168 -0.39 + 125.0596 C7H9O2+ 1 125.0597 -0.95 + 127.0757 C7H11O2+ 1 127.0754 2.39 + 135.0804 C9H11O+ 1 135.0804 -0.24 + 135.1168 C10H15+ 1 135.1168 0.15 + 137.0962 C9H13O+ 1 137.0961 1.02 + 137.1324 C10H17+ 1 137.1325 -0.38 + 139.0753 C8H11O2+ 1 139.0754 -0.12 + 145.1011 C11H13+ 1 145.1012 -0.37 + 149.1327 C11H17+ 1 149.1325 1.34 + 155.1069 C9H15O2+ 1 155.1067 1.43 + 163.1115 C11H15O+ 1 163.1117 -1.36 + 167.1065 C10H15O2+ 1 167.1067 -0.95 + 177.1635 C13H21+ 1 177.1638 -1.44 + 181.1225 C11H17O2+ 1 181.1223 0.86 + 191.1794 C14H23+ 1 191.1794 0.08 + 201.1642 C15H21+ 1 201.1638 2.19 + 219.1742 C15H23O+ 1 219.1743 -0.53 + 237.1845 C15H25O2+ 1 237.1849 -1.92 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 57.07 198089.1 30 + 69.0699 878047.7 133 + 79.0543 140217.5 21 + 81.0699 1585565 241 + 83.0854 632245 96 + 85.0648 134878.6 20 + 93.0699 316899.2 48 + 95.0489 175418.4 26 + 95.0855 1571300.8 239 + 97.0652 106445.9 16 + 97.101 647370.1 98 + 107.0853 705603.5 107 + 109.1011 1396774.5 212 + 111.0808 123074.4 18 + 121.1011 1095899.9 166 + 123.1168 686824.9 104 + 125.0596 548191.6 83 + 127.0757 449895.2 68 + 135.0804 163870.6 24 + 135.1168 1819163.8 276 + 137.0962 159679.8 24 + 137.1324 2610699.5 397 + 139.0753 637315 96 + 145.1011 109779.1 16 + 149.1327 359584.3 54 + 155.1069 195269.2 29 + 163.1115 768034.8 116 + 167.1065 374923.6 57 + 177.1635 1066624.1 162 + 181.1225 750812.6 114 + 191.1794 6566038.5 999 + 201.1642 586698.9 89 + 219.1742 1500323.8 228 + 237.1845 660690.2 100 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094903.txt b/Eawag/MSBNK-Eawag-EQ01094903.txt new file mode 100644 index 00000000000..5bb56bcfa79 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094903.txt @@ -0,0 +1,114 @@ +ACCESSION: MSBNK-Eawag-EQ01094903 +RECORD_TITLE: S-Methoprene; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10949 +CH$NAME: S-Methoprene +CH$NAME: (+)-Methoprene;(7S)-Methoprene;ZR 2458 +CH$NAME: propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H34O3 +CH$EXACT_MASS: 310.2508 +CH$SMILES: CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC +CH$IUPAC: InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3 +CH$LINK: CAS 40596-69-8 +CH$LINK: PUBCHEM CID:38532 +CH$LINK: INCHIKEY NFGXHKASABOEEW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35316 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-338 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.124 min +MS$FOCUSED_ION: BASE_PEAK 279.2317 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.2581 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-05um-7900000000-77888f26b6b4e75c442c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 2.08 + 57.0699 C4H9+ 1 57.0699 -0.27 + 67.0543 C5H7+ 1 67.0542 1.31 + 69.0699 C5H9+ 1 69.0699 -0.14 + 71.0857 C5H11+ 1 71.0855 2.02 + 79.0541 C6H7+ 1 79.0542 -2 + 81.0699 C6H9+ 1 81.0699 -0.04 + 83.0855 C6H11+ 1 83.0855 -0.67 + 85.0649 C5H9O+ 1 85.0648 0.7 + 93.0699 C7H9+ 1 93.0699 0.44 + 95.0855 C7H11+ 1 95.0855 0.2 + 97.065 C6H9O+ 1 97.0648 2.42 + 97.101 C7H13+ 1 97.1012 -1.52 + 107.0854 C8H11+ 1 107.0855 -1.11 + 109.0648 C7H9O+ 1 109.0648 -0.33 + 109.1011 C8H13+ 1 109.1012 -0.97 + 111.0806 C7H11O+ 1 111.0804 1.32 + 121.065 C8H9O+ 1 121.0648 1.54 + 121.1013 C9H13+ 1 121.1012 0.97 + 123.081 C8H11O+ 1 123.0804 4.2 + 123.1168 C9H15+ 1 123.1168 0.17 + 125.0596 C7H9O2+ 1 125.0597 -0.46 + 127.0756 C7H11O2+ 1 127.0754 2.15 + 135.0805 C9H11O+ 1 135.0804 0.33 + 135.1168 C10H15+ 1 135.1168 -0.3 + 137.0966 C9H13O+ 1 137.0961 3.69 + 137.1323 C10H17+ 1 137.1325 -1.16 + 139.0757 C8H11O2+ 1 139.0754 2.19 + 145.1016 C11H13+ 1 145.1012 3.2 + 149.1322 C11H17+ 1 149.1325 -2.14 + 159.117 C12H15+ 1 159.1168 0.97 + 163.1119 C11H15O+ 1 163.1117 1.16 + 177.1633 C13H21+ 1 177.1638 -2.74 + 191.1791 C14H23+ 1 191.1794 -1.52 + 219.1742 C15H23O+ 1 219.1743 -0.87 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 55.0543 483643.8 160 + 57.0699 495478.4 164 + 67.0543 437741 145 + 69.0699 2112857.5 702 + 71.0857 116225.3 38 + 79.0541 629390.3 209 + 81.0699 3004770.5 999 + 83.0855 856636 284 + 85.0649 305874.6 101 + 93.0699 1151589.5 382 + 95.0855 2779774.8 924 + 97.065 325279.2 108 + 97.101 795041.2 264 + 107.0854 1671456.5 555 + 109.0648 245883 81 + 109.1011 1604760.2 533 + 111.0806 225824.5 75 + 121.065 220594.4 73 + 121.1013 2158167 717 + 123.081 183045 60 + 123.1168 827145.6 275 + 125.0596 454151.6 150 + 127.0756 129682.2 43 + 135.0805 223610.6 74 + 135.1168 2348992.2 780 + 137.0966 167425.9 55 + 137.1323 1281074.5 425 + 139.0757 404855 134 + 145.1016 350974 116 + 149.1322 513210.6 170 + 159.117 166658 55 + 163.1119 368513.2 122 + 177.1633 651319.4 216 + 191.1791 984809.9 327 + 219.1742 204409.9 67 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094904.txt b/Eawag/MSBNK-Eawag-EQ01094904.txt new file mode 100644 index 00000000000..a43fba61900 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094904.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-Eawag-EQ01094904 +RECORD_TITLE: S-Methoprene; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10949 +CH$NAME: S-Methoprene +CH$NAME: (+)-Methoprene;(7S)-Methoprene;ZR 2458 +CH$NAME: propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H34O3 +CH$EXACT_MASS: 310.2508 +CH$SMILES: CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC +CH$IUPAC: InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3 +CH$LINK: CAS 40596-69-8 +CH$LINK: PUBCHEM CID:38532 +CH$LINK: INCHIKEY NFGXHKASABOEEW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35316 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-338 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.124 min +MS$FOCUSED_ION: BASE_PEAK 279.2317 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.2581 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0apj-9500000000-21bf7e2b9e6b9f5275e3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 0.28 + 57.0699 C4H9+ 1 57.0699 0.4 + 67.0542 C5H7+ 1 67.0542 -0.62 + 69.0699 C5H9+ 1 69.0699 -0.14 + 79.0541 C6H7+ 1 79.0542 -1.04 + 81.0699 C6H9+ 1 81.0699 0.15 + 83.0856 C6H11+ 1 83.0855 0.89 + 85.0648 C5H9O+ 1 85.0648 -0.47 + 91.0543 C7H7+ 1 91.0542 1.15 + 93.0698 C7H9+ 1 93.0699 -0.3 + 95.0491 C6H7O+ 1 95.0491 -0.76 + 95.0855 C7H11+ 1 95.0855 -0.12 + 97.065 C6H9O+ 1 97.0648 2.03 + 97.101 C7H13+ 1 97.1012 -1.44 + 105.0701 C8H9+ 1 105.0699 2.43 + 107.0854 C8H11+ 1 107.0855 -1.03 + 109.0652 C7H9O+ 1 109.0648 3.8 + 109.1011 C8H13+ 1 109.1012 -0.76 + 111.0442 C6H7O2+ 1 111.0441 1.39 + 111.0804 C7H11O+ 1 111.0804 0.01 + 121.0648 C8H9O+ 1 121.0648 0.34 + 121.1012 C9H13+ 1 121.1012 0.4 + 123.08 C8H11O+ 1 123.0804 -3.67 + 123.1168 C9H15+ 1 123.1168 -0.21 + 125.0598 C7H9O2+ 1 125.0597 0.76 + 125.096 C8H13O+ 1 125.0961 -0.41 + 135.0805 C9H11O+ 1 135.0804 0.44 + 135.117 C10H15+ 1 135.1168 1.17 + 137.1325 C10H17+ 1 137.1325 0.4 + 145.1015 C11H13+ 1 145.1012 2.36 + 163.1115 C11H15O+ 1 163.1117 -1.55 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 55.0542 1226044.2 355 + 57.0699 555956.6 161 + 67.0542 1006924.9 292 + 69.0699 2742625.8 795 + 79.0541 1541431.1 447 + 81.0699 3444898.5 999 + 83.0856 534346.3 154 + 85.0648 165205.5 47 + 91.0543 156481 45 + 93.0698 2066133.4 599 + 95.0491 338801.9 98 + 95.0855 2691132.5 780 + 97.065 365988.2 106 + 97.101 323107 93 + 105.0701 216260.4 62 + 107.0854 2141679.2 621 + 109.0652 205738.2 59 + 109.1011 1550839.5 449 + 111.0442 214437.2 62 + 111.0804 343955.2 99 + 121.0648 343773.5 99 + 121.1012 1593204.6 462 + 123.08 146669.9 42 + 123.1168 391236.4 113 + 125.0598 212408.2 61 + 125.096 139202.2 40 + 135.0805 196187.2 56 + 135.117 1252854.2 363 + 137.1325 289584.3 83 + 145.1015 237538.7 68 + 163.1115 115354.9 33 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094905.txt b/Eawag/MSBNK-Eawag-EQ01094905.txt new file mode 100644 index 00000000000..57cf7cae74e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094905.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Eawag-EQ01094905 +RECORD_TITLE: S-Methoprene; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10949 +CH$NAME: S-Methoprene +CH$NAME: (+)-Methoprene;(7S)-Methoprene;ZR 2458 +CH$NAME: propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H34O3 +CH$EXACT_MASS: 310.2508 +CH$SMILES: CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC +CH$IUPAC: InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3 +CH$LINK: CAS 40596-69-8 +CH$LINK: PUBCHEM CID:38532 +CH$LINK: INCHIKEY NFGXHKASABOEEW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35316 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-338 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.124 min +MS$FOCUSED_ION: BASE_PEAK 279.2317 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.2581 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0apm-9200000000-c8b9108e2264b06b6ab0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0388 C4H5+ 1 53.0386 3.94 + 55.0542 C4H7+ 1 55.0542 -0.28 + 57.0699 C4H9+ 1 57.0699 0.87 + 67.0542 C5H7+ 1 67.0542 0.06 + 69.0335 C4H5O+ 1 69.0335 -0.35 + 69.0699 C5H9+ 1 69.0699 0.75 + 77.0389 C6H5+ 1 77.0386 4.16 + 79.0543 C6H7+ 1 79.0542 1.08 + 81.0699 C6H9+ 1 81.0699 0.24 + 83.0856 C6H11+ 1 83.0855 1.35 + 85.0648 C5H9O+ 1 85.0648 -0.02 + 91.0543 C7H7+ 1 91.0542 0.65 + 93.0699 C7H9+ 1 93.0699 -0.22 + 95.0493 C6H7O+ 1 95.0491 2.13 + 95.0856 C7H11+ 1 95.0855 0.28 + 97.065 C6H9O+ 1 97.0648 2.66 + 105.0701 C8H9+ 1 105.0699 1.92 + 107.0856 C8H11+ 1 107.0855 0.68 + 109.0648 C7H9O+ 1 109.0648 0.23 + 109.1011 C8H13+ 1 109.1012 -0.34 + 111.0805 C7H11O+ 1 111.0804 0.7 + 119.0855 C9H11+ 1 119.0855 -0.62 + 121.0649 C8H9O+ 1 121.0648 0.66 + 121.1012 C9H13+ 1 121.1012 0.59 + 123.1168 C9H15+ 1 123.1168 -0.08 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 53.0388 174747.2 51 + 55.0542 1910724 562 + 57.0699 377895.9 111 + 67.0542 1552730.6 457 + 69.0335 166830.2 49 + 69.0699 2100688 618 + 77.0389 192699.1 56 + 79.0543 2007029.1 590 + 81.0699 3393385.2 999 + 83.0856 405799.2 119 + 85.0648 189694.9 55 + 91.0543 661518.2 194 + 93.0699 2186913.8 643 + 95.0493 344494.7 101 + 95.0856 2210567.8 650 + 97.065 312595.6 92 + 105.0701 361134.6 106 + 107.0856 1558924.5 458 + 109.0648 233485.9 68 + 109.1011 862220.1 253 + 111.0805 149382.4 43 + 119.0855 187659.3 55 + 121.0649 254509.7 74 + 121.1012 864623.6 254 + 123.1168 135529.2 39 +// diff --git a/Eawag/MSBNK-Eawag-EQ01094906.txt b/Eawag/MSBNK-Eawag-EQ01094906.txt new file mode 100644 index 00000000000..c913774796f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01094906.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ01094906 +RECORD_TITLE: S-Methoprene; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 10949 +CH$NAME: S-Methoprene +CH$NAME: (+)-Methoprene;(7S)-Methoprene;ZR 2458 +CH$NAME: propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H34O3 +CH$EXACT_MASS: 310.2508 +CH$SMILES: CC(C)OC(=O)C=C(C)C=CCC(C)CCCC(C)(C)OC +CH$IUPAC: InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3 +CH$LINK: CAS 40596-69-8 +CH$LINK: PUBCHEM CID:38532 +CH$LINK: INCHIKEY NFGXHKASABOEEW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35316 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-338 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.124 min +MS$FOCUSED_ION: BASE_PEAK 279.2317 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.2581 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0aru-9100000000-10dea44110acbacc79d6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 2.86 + 55.0543 C4H7+ 1 55.0542 0.55 + 57.0699 C4H9+ 1 57.0699 0.07 + 65.0386 C5H5+ 1 65.0386 0.38 + 67.0543 C5H7+ 1 67.0542 0.52 + 69.0335 C4H5O+ 1 69.0335 0.43 + 69.07 C5H9+ 1 69.0699 1.19 + 77.0386 C6H5+ 1 77.0386 0.2 + 79.0542 C6H7+ 1 79.0542 -0.27 + 81.0699 C6H9+ 1 81.0699 0.15 + 91.0542 C7H7+ 1 91.0542 0.23 + 93.0698 C7H9+ 1 93.0699 -0.3 + 95.0856 C7H11+ 1 95.0855 0.84 + 97.0651 C6H9O+ 1 97.0648 2.74 + 105.0697 C8H9+ 1 105.0699 -1.49 + 107.0856 C8H11+ 1 107.0855 0.25 + 109.1012 C8H13+ 1 109.1012 -0.06 + 119.0858 C9H11+ 1 119.0855 2.13 + 121.0645 C8H9O+ 1 121.0648 -2.62 + 121.1013 C9H13+ 1 121.1012 1.22 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 53.0387 315780.6 118 + 55.0543 2296299.5 859 + 57.0699 201348.2 75 + 65.0386 239083.9 89 + 67.0543 1854567.4 694 + 69.0335 151656.7 56 + 69.07 1295852.8 485 + 77.0386 409197 153 + 79.0542 2285323.8 855 + 81.0699 2668875.5 999 + 91.0542 1138629 426 + 93.0698 1708026.2 639 + 95.0856 1202351.8 450 + 97.0651 196901.2 73 + 105.0697 664120.4 248 + 107.0856 943930.8 353 + 109.1012 240286.5 89 + 119.0858 154196.6 57 + 121.0645 150329.4 56 + 121.1013 421739.3 157 +// diff --git a/Eawag/MSBNK-Eawag-EQ01141601.txt b/Eawag/MSBNK-Eawag-EQ01141601.txt new file mode 100644 index 00000000000..46e630cf67a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01141601.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01141601 +RECORD_TITLE: Diroximel Fumarate; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11416 +CH$NAME: Diroximel Fumarate +CH$NAME: 4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl but-2-enedioate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13NO6 +CH$EXACT_MASS: 255.0743 +CH$SMILES: COC(=O)C=CC(=O)OCCN1C(=O)CCC1=O +CH$IUPAC: InChI=1S/C11H13NO6/c1-17-10(15)4-5-11(16)18-7-6-12-8(13)2-3-9(12)14/h4-5H,2-3,6-7H2,1H3 +CH$LINK: PUBCHEM CID:129317826 +CH$LINK: INCHIKEY YIMYDTCOUQIDMT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-282 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.112 min +MS$FOCUSED_ION: BASE_PEAK 126.0548 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0816 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-0900000000-e1426f9fd27d78079bdb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.06 C5H8NO+ 1 98.06 -0.36 + 113.023 C5H5O3+ 1 113.0233 -2.4 + 126.0549 C6H8NO2+ 1 126.055 -0.79 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 98.06 399563.4 1 + 113.023 1826122.5 7 + 126.0549 236195296 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01141602.txt b/Eawag/MSBNK-Eawag-EQ01141602.txt new file mode 100644 index 00000000000..7d33f20a81a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01141602.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01141602 +RECORD_TITLE: Diroximel Fumarate; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11416 +CH$NAME: Diroximel Fumarate +CH$NAME: 4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl but-2-enedioate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13NO6 +CH$EXACT_MASS: 255.0743 +CH$SMILES: COC(=O)C=CC(=O)OCCN1C(=O)CCC1=O +CH$IUPAC: InChI=1S/C11H13NO6/c1-17-10(15)4-5-11(16)18-7-6-12-8(13)2-3-9(12)14/h4-5H,2-3,6-7H2,1H3 +CH$LINK: PUBCHEM CID:129317826 +CH$LINK: INCHIKEY YIMYDTCOUQIDMT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-282 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.112 min +MS$FOCUSED_ION: BASE_PEAK 126.0548 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0816 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-0900000000-83dfda72877f827f68dd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -3.53 + 85.0283 C4H5O2+ 1 85.0284 -1.45 + 98.0599 C5H8NO+ 1 98.06 -0.98 + 113.0233 C5H5O3+ 1 113.0233 -0.24 + 126.0548 C6H8NO2+ 1 126.055 -1.03 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 55.054 717441.8 3 + 85.0283 899145.1 4 + 98.0599 6833845 32 + 113.0233 7044379 33 + 126.0548 209275328 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01141603.txt b/Eawag/MSBNK-Eawag-EQ01141603.txt new file mode 100644 index 00000000000..0a6c2eb4c97 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01141603.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01141603 +RECORD_TITLE: Diroximel Fumarate; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11416 +CH$NAME: Diroximel Fumarate +CH$NAME: 4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl but-2-enedioate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13NO6 +CH$EXACT_MASS: 255.0743 +CH$SMILES: COC(=O)C=CC(=O)OCCN1C(=O)CCC1=O +CH$IUPAC: InChI=1S/C11H13NO6/c1-17-10(15)4-5-11(16)18-7-6-12-8(13)2-3-9(12)14/h4-5H,2-3,6-7H2,1H3 +CH$LINK: PUBCHEM CID:129317826 +CH$LINK: INCHIKEY YIMYDTCOUQIDMT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-282 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.112 min +MS$FOCUSED_ION: BASE_PEAK 126.0548 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0816 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-2900000000-67f0d40f80925c4c6027 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0023 C3HO+ 1 53.0022 1.87 + 55.0178 C3H3O+ 1 55.0178 -0.96 + 55.0542 C4H7+ 1 55.0542 -0.07 + 56.0495 C3H6N+ 1 56.0495 1.13 + 70.065 C4H8N+ 1 70.0651 -1.57 + 85.0284 C4H5O2+ 1 85.0284 0.26 + 98.06 C5H8NO+ 1 98.06 -0.44 + 113.0233 C5H5O3+ 1 113.0233 -0.57 + 126.0549 C6H8NO2+ 1 126.055 -0.73 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 53.0023 698803.7 4 + 55.0178 2827156.2 18 + 55.0542 4814853 31 + 56.0495 397532.9 2 + 70.065 1784516.5 11 + 85.0284 5883305.5 38 + 98.06 24739984 163 + 113.0233 11599372 76 + 126.0549 150790912 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01141604.txt b/Eawag/MSBNK-Eawag-EQ01141604.txt new file mode 100644 index 00000000000..fca549ee0d7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01141604.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Eawag-EQ01141604 +RECORD_TITLE: Diroximel Fumarate; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11416 +CH$NAME: Diroximel Fumarate +CH$NAME: 4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl but-2-enedioate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13NO6 +CH$EXACT_MASS: 255.0743 +CH$SMILES: COC(=O)C=CC(=O)OCCN1C(=O)CCC1=O +CH$IUPAC: InChI=1S/C11H13NO6/c1-17-10(15)4-5-11(16)18-7-6-12-8(13)2-3-9(12)14/h4-5H,2-3,6-7H2,1H3 +CH$LINK: PUBCHEM CID:129317826 +CH$LINK: INCHIKEY YIMYDTCOUQIDMT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-282 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.112 min +MS$FOCUSED_ION: BASE_PEAK 126.0548 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0816 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-6900000000-cd287a9d783d618afe4a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0021 C3HO+ 1 53.0022 -1.22 + 55.0178 C3H3O+ 1 55.0178 -0.47 + 55.0542 C4H7+ 1 55.0542 -0.49 + 56.0496 C3H6N+ 1 56.0495 1.47 + 70.0651 C4H8N+ 1 70.0651 -0.15 + 85.0284 C4H5O2+ 1 85.0284 -0.64 + 98.06 C5H8NO+ 1 98.06 -0.75 + 113.0232 C5H5O3+ 1 113.0233 -0.64 + 126.0548 C6H8NO2+ 1 126.055 -0.91 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 53.0021 2951379.5 41 + 55.0178 10111665 141 + 55.0542 6766570 94 + 56.0496 1789830.2 24 + 70.0651 2259922 31 + 85.0284 11543688 161 + 98.06 25408078 354 + 113.0232 9851499 137 + 126.0548 71594328 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01141605.txt b/Eawag/MSBNK-Eawag-EQ01141605.txt new file mode 100644 index 00000000000..3905f2f54bf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01141605.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01141605 +RECORD_TITLE: Diroximel Fumarate; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11416 +CH$NAME: Diroximel Fumarate +CH$NAME: 4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl but-2-enedioate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13NO6 +CH$EXACT_MASS: 255.0743 +CH$SMILES: COC(=O)C=CC(=O)OCCN1C(=O)CCC1=O +CH$IUPAC: InChI=1S/C11H13NO6/c1-17-10(15)4-5-11(16)18-7-6-12-8(13)2-3-9(12)14/h4-5H,2-3,6-7H2,1H3 +CH$LINK: PUBCHEM CID:129317826 +CH$LINK: INCHIKEY YIMYDTCOUQIDMT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-282 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.112 min +MS$FOCUSED_ION: BASE_PEAK 126.0548 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0816 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0a6s-9300000000-7b5325ac514e5756df67 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0021 C3HO+ 1 53.0022 -1 + 55.0178 C3H3O+ 1 55.0178 -0.54 + 55.0542 C4H7+ 1 55.0542 -0.28 + 56.0494 C3H6N+ 1 56.0495 -0.5 + 59.0129 C2H3O2+ 1 59.0128 2.06 + 70.0289 C3H4NO+ 1 70.0287 2.04 + 70.0651 C4H8N+ 1 70.0651 -0.7 + 72.0444 C3H6NO+ 1 72.0444 -0.02 + 85.0284 C4H5O2+ 1 85.0284 -0.28 + 98.06 C5H8NO+ 1 98.06 -0.67 + 113.0232 C5H5O3+ 1 113.0233 -1.18 + 126.0549 C6H8NO2+ 1 126.055 -0.79 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 53.0021 6367017.5 252 + 55.0178 17964128 713 + 55.0542 6034323.5 239 + 56.0494 5006361.5 198 + 59.0129 955388.2 37 + 70.0289 469602.6 18 + 70.0651 2975078 118 + 72.0444 408652.5 16 + 85.0284 11769885 467 + 98.06 16586682 658 + 113.0232 4544276.5 180 + 126.0549 25168462 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01141606.txt b/Eawag/MSBNK-Eawag-EQ01141606.txt new file mode 100644 index 00000000000..779dbfb1ab3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01141606.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01141606 +RECORD_TITLE: Diroximel Fumarate; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11416 +CH$NAME: Diroximel Fumarate +CH$NAME: 4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl but-2-enedioate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13NO6 +CH$EXACT_MASS: 255.0743 +CH$SMILES: COC(=O)C=CC(=O)OCCN1C(=O)CCC1=O +CH$IUPAC: InChI=1S/C11H13NO6/c1-17-10(15)4-5-11(16)18-7-6-12-8(13)2-3-9(12)14/h4-5H,2-3,6-7H2,1H3 +CH$LINK: PUBCHEM CID:129317826 +CH$LINK: INCHIKEY YIMYDTCOUQIDMT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-282 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.112 min +MS$FOCUSED_ION: BASE_PEAK 126.0548 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0816 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0a4i-9100000000-89bfca48468cad291c87 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0022 C3HO+ 1 53.0022 0 + 55.0178 C3H3O+ 1 55.0178 -0.4 + 55.0542 C4H7+ 1 55.0542 -0.07 + 56.0495 C3H6N+ 1 56.0495 -0.16 + 59.0127 C2H3O2+ 1 59.0128 -0.72 + 70.0288 C3H4NO+ 1 70.0287 0.73 + 70.0651 C4H8N+ 1 70.0651 -0.59 + 72.0443 C3H6NO+ 1 72.0444 -0.65 + 85.0284 C4H5O2+ 1 85.0284 -0.37 + 98.06 C5H8NO+ 1 98.06 -0.21 + 113.0232 C5H5O3+ 1 113.0233 -0.64 + 126.0549 C6H8NO2+ 1 126.055 -0.73 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 53.0022 8940253 352 + 55.0178 25328164 999 + 55.0542 4009430.8 158 + 56.0495 8471909 334 + 59.0127 850445.3 33 + 70.0288 958508.3 37 + 70.0651 2332802.8 92 + 72.0443 1239554.2 48 + 85.0284 10521659 414 + 98.06 7677914 302 + 113.0232 1599000.5 63 + 126.0549 8586431 338 +// diff --git a/Eawag/MSBNK-Eawag-EQ01141607.txt b/Eawag/MSBNK-Eawag-EQ01141607.txt new file mode 100644 index 00000000000..a0603fe4e37 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01141607.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01141607 +RECORD_TITLE: Diroximel Fumarate; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11416 +CH$NAME: Diroximel Fumarate +CH$NAME: 4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl but-2-enedioate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13NO6 +CH$EXACT_MASS: 255.0743 +CH$SMILES: COC(=O)C=CC(=O)OCCN1C(=O)CCC1=O +CH$IUPAC: InChI=1S/C11H13NO6/c1-17-10(15)4-5-11(16)18-7-6-12-8(13)2-3-9(12)14/h4-5H,2-3,6-7H2,1H3 +CH$LINK: PUBCHEM CID:129317826 +CH$LINK: INCHIKEY YIMYDTCOUQIDMT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-282 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.112 min +MS$FOCUSED_ION: BASE_PEAK 126.0548 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0816 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0a4i-9000000000-f8c50b3963e7760ebd0b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0022 C3HO+ 1 53.0022 0 + 55.0178 C3H3O+ 1 55.0178 -0.05 + 55.0543 C4H7+ 1 55.0542 0.69 + 56.0494 C3H6N+ 1 56.0495 -0.5 + 59.0128 C2H3O2+ 1 59.0128 1.16 + 70.0288 C3H4NO+ 1 70.0287 0.3 + 70.0651 C4H8N+ 1 70.0651 0.07 + 72.0444 C3H6NO+ 1 72.0444 0.73 + 85.0283 C4H5O2+ 1 85.0284 -0.91 + 98.0601 C5H8NO+ 1 98.06 0.18 + 126.0551 C6H8NO2+ 1 126.055 1.27 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 53.0022 9952407 454 + 55.0178 21896808 999 + 55.0543 1097922.2 50 + 56.0494 8763292 399 + 59.0128 353363.9 16 + 70.0288 554733.6 25 + 70.0651 580537 26 + 72.0444 968898.8 44 + 85.0283 3758981.8 171 + 98.0601 868611.9 39 + 126.0551 453947.3 20 +// diff --git a/Eawag/MSBNK-Eawag-EQ01141608.txt b/Eawag/MSBNK-Eawag-EQ01141608.txt new file mode 100644 index 00000000000..c83e9ca6a92 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01141608.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01141608 +RECORD_TITLE: Diroximel Fumarate; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11416 +CH$NAME: Diroximel Fumarate +CH$NAME: 4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl but-2-enedioate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13NO6 +CH$EXACT_MASS: 255.0743 +CH$SMILES: COC(=O)C=CC(=O)OCCN1C(=O)CCC1=O +CH$IUPAC: InChI=1S/C11H13NO6/c1-17-10(15)4-5-11(16)18-7-6-12-8(13)2-3-9(12)14/h4-5H,2-3,6-7H2,1H3 +CH$LINK: PUBCHEM CID:129317826 +CH$LINK: INCHIKEY YIMYDTCOUQIDMT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-282 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.112 min +MS$FOCUSED_ION: BASE_PEAK 126.0548 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0816 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0pb9-9000000000-245e5558a37e33552df8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0022 C3HO+ 1 53.0022 0 + 55.0178 C3H3O+ 1 55.0178 -0.26 + 56.0495 C3H6N+ 1 56.0495 -0.44 + 59.0128 C2H3O2+ 1 59.0128 1.03 + 70.0288 C3H4NO+ 1 70.0287 0.62 + 72.0444 C3H6NO+ 1 72.0444 0.41 + 85.0285 C4H5O2+ 1 85.0284 0.62 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 53.0022 9604180 713 + 55.0178 13449885 999 + 56.0495 5428134 403 + 59.0128 279478.8 20 + 70.0288 516421.2 38 + 72.0444 628157.4 46 + 85.0285 1067830.1 79 +// diff --git a/Eawag/MSBNK-Eawag-EQ01141609.txt b/Eawag/MSBNK-Eawag-EQ01141609.txt new file mode 100644 index 00000000000..4fabd8c4bca --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01141609.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-Eawag-EQ01141609 +RECORD_TITLE: Diroximel Fumarate; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11416 +CH$NAME: Diroximel Fumarate +CH$NAME: 4-O-[2-(2,5-dioxopyrrolidin-1-yl)ethyl] 1-O-methyl but-2-enedioate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13NO6 +CH$EXACT_MASS: 255.0743 +CH$SMILES: COC(=O)C=CC(=O)OCCN1C(=O)CCC1=O +CH$IUPAC: InChI=1S/C11H13NO6/c1-17-10(15)4-5-11(16)18-7-6-12-8(13)2-3-9(12)14/h4-5H,2-3,6-7H2,1H3 +CH$LINK: PUBCHEM CID:129317826 +CH$LINK: INCHIKEY YIMYDTCOUQIDMT-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-282 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.112 min +MS$FOCUSED_ION: BASE_PEAK 126.0548 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0816 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0pb9-9000000000-0272219d2084a917f2af +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0022 C3HO+ 1 53.0022 -0.21 + 55.0178 C3H3O+ 1 55.0178 -0.05 + 56.0495 C3H6N+ 1 56.0495 0.59 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 53.0022 7197754 999 + 55.0178 5833075.5 809 + 56.0495 2517981.2 349 +// diff --git a/Eawag/MSBNK-Eawag-EQ01141901.txt b/Eawag/MSBNK-Eawag-EQ01141901.txt new file mode 100644 index 00000000000..2e64fad520f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01141901.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ01141901 +RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11419 +CH$NAME: Chloralose +CH$NAME: Glucochloralose +CH$NAME: 1-[6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11Cl3O6 +CH$EXACT_MASS: 307.9621 +CH$SMILES: C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O +CH$IUPAC: InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2 +CH$LINK: CAS 15879-93-3 +CH$LINK: PUBCHEM CID:85991 +CH$LINK: INCHIKEY OJYGBLRPYBAHRT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77572 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-336 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.863 min +MS$FOCUSED_ION: BASE_PEAK 308.9692 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.9694 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-00ba-3940000000-c0121bd09a60628c2564 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0335 C3H5O+ 1 57.0335 0.42 + 69.0337 C4H5O+ 1 69.0335 2.64 + 71.0125 C3H3O2+ 1 71.0128 -3.43 + 73.0285 C3H5O2+ 1 73.0284 1.17 + 81.0335 C5H5O+ 1 81.0335 -0.12 + 85.0284 C4H5O2+ 1 85.0284 -0.28 + 91.0389 C3H7O3+ 1 91.039 -0.47 + 97.0283 C5H5O2+ 1 97.0284 -1.42 + 99.044 C5H7O2+ 1 99.0441 -0.43 + 103.0392 C4H7O3+ 1 103.039 2.13 + 109.0284 C6H5O2+ 1 109.0284 -0.25 + 117.0104 C5H6ClO+ 1 117.0102 1.7 + 127.0389 C6H7O3+ 1 127.039 -0.48 + 138.9715 C4H5Cl2O+ 1 138.9712 2.21 + 145.0495 C6H9O4+ 1 145.0495 -0.44 + 198.9481 C6H6Cl3O+ 1 198.9479 1.25 + 216.9226 C5H4Cl3O3+ 1 216.9221 2.56 + 228.922 C6H4Cl3O3+ 1 228.9221 -0.37 + 230.9373 C6H6Cl3O3+ 1 230.9377 -1.67 + 272.9483 C8H8Cl3O4+ 1 272.9483 0.09 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 57.0335 74520.2 14 + 69.0337 304357.1 60 + 71.0125 53180.8 10 + 73.0285 126158.7 25 + 81.0335 475535.5 94 + 85.0284 1662645.4 331 + 91.0389 286237.2 57 + 97.0283 481828 95 + 99.044 469476 93 + 103.0392 317875.2 63 + 109.0284 2040515.8 406 + 117.0104 86474.1 17 + 127.0389 4366513.5 869 + 138.9715 112036.9 22 + 145.0495 4576620 911 + 198.9481 152306.2 30 + 216.9226 131228.9 26 + 228.922 837461.1 166 + 230.9373 169721.6 33 + 272.9483 5014241 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01141902.txt b/Eawag/MSBNK-Eawag-EQ01141902.txt new file mode 100644 index 00000000000..1b07566f26f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01141902.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-Eawag-EQ01141902 +RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11419 +CH$NAME: Chloralose +CH$NAME: Glucochloralose +CH$NAME: 1-[6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11Cl3O6 +CH$EXACT_MASS: 307.9621 +CH$SMILES: C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O +CH$IUPAC: InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2 +CH$LINK: CAS 15879-93-3 +CH$LINK: PUBCHEM CID:85991 +CH$LINK: INCHIKEY OJYGBLRPYBAHRT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77572 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-336 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.863 min +MS$FOCUSED_ION: BASE_PEAK 308.9692 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.9694 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0571-9710000000-b58c69d5e3b364e654a7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.92 + 55.018 C3H3O+ 1 55.0178 3.62 + 57.0334 C3H5O+ 1 57.0335 -1.26 + 61.0284 C2H5O2+ 1 61.0284 -0.79 + 69.0334 C4H5O+ 1 69.0335 -1.12 + 71.0128 C3H3O2+ 1 71.0128 0.22 + 71.0491 C4H7O+ 1 71.0491 -0.22 + 73.0286 C3H5O2+ 1 73.0284 2.63 + 81.0334 C5H5O+ 1 81.0335 -0.97 + 82.945 CHCl2+ 1 82.945 0.76 + 83.049 C5H7O+ 1 83.0491 -1.39 + 84.0207 C4H4O2+ 1 84.0206 1.87 + 85.0284 C4H5O2+ 1 85.0284 -0.55 + 87.0438 C4H7O2+ 1 87.0441 -2.64 + 89.0155 C4H6Cl+ 1 89.0153 2.48 + 91.0391 C3H7O3+ 1 91.039 1.46 + 97.0283 C5H5O2+ 1 97.0284 -1.5 + 99.0441 C5H7O2+ 1 99.0441 0.03 + 101.0234 C4H5O3+ 1 101.0233 1 + 102.9947 C4H4ClO+ 1 102.9945 2.16 + 103.0388 C4H7O3+ 1 103.039 -1.35 + 108.9606 C3H3Cl2+ 1 108.9606 -0.02 + 109.0283 C6H5O2+ 1 109.0284 -0.74 + 117.0102 C5H6ClO+ 1 117.0102 0.26 + 127.0389 C6H7O3+ 1 127.039 -0.9 + 134.9762 C5H5Cl2+ 1 134.9763 -0.67 + 138.9717 C4H5Cl2O+ 1 138.9712 3.31 + 145.0494 C6H9O4+ 1 145.0495 -0.86 + 152.9504 C4H3Cl2O2+ 1 152.9505 -0.61 + 198.9475 C6H6Cl3O+ 1 198.9479 -1.82 + 216.922 C5H4Cl3O3+ 1 216.9221 -0.39 + 228.9222 C6H4Cl3O3+ 1 228.9221 0.63 + 272.9483 C8H8Cl3O4+ 1 272.9483 0.09 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 53.0386 72348.3 20 + 55.018 59652.4 16 + 57.0334 345821.4 97 + 61.0284 214798.6 60 + 69.0334 1237403.9 348 + 71.0128 202036.3 56 + 71.0491 324197 91 + 73.0286 303727.4 85 + 81.0334 1632167.1 459 + 82.945 107078.5 30 + 83.049 208261.5 58 + 84.0207 85218.6 23 + 85.0284 3002920 845 + 87.0438 79879.6 22 + 89.0155 161355.1 45 + 91.0391 178457.1 50 + 97.0283 906520 255 + 99.0441 864424.6 243 + 101.0234 147199.2 41 + 102.9947 144351.7 40 + 103.0388 544934.6 153 + 108.9606 131942.3 37 + 109.0283 2303582.2 648 + 117.0102 128505.7 36 + 127.0389 3547755 999 + 134.9762 94061.1 26 + 138.9717 134218 37 + 145.0494 1045348.4 294 + 152.9504 84513.7 23 + 198.9475 97224.8 27 + 216.922 166597.5 46 + 228.9222 999091.4 281 + 272.9483 503976.3 141 +// diff --git a/Eawag/MSBNK-Eawag-EQ01141903.txt b/Eawag/MSBNK-Eawag-EQ01141903.txt new file mode 100644 index 00000000000..bd803a18e2f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01141903.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-Eawag-EQ01141903 +RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11419 +CH$NAME: Chloralose +CH$NAME: Glucochloralose +CH$NAME: 1-[6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11Cl3O6 +CH$EXACT_MASS: 307.9621 +CH$SMILES: C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O +CH$IUPAC: InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2 +CH$LINK: CAS 15879-93-3 +CH$LINK: PUBCHEM CID:85991 +CH$LINK: INCHIKEY OJYGBLRPYBAHRT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77572 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-336 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.863 min +MS$FOCUSED_ION: BASE_PEAK 308.9692 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.9694 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-05ns-9200000000-3911a3fedebc413144fb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.24 + 55.018 C3H3O+ 1 55.0178 2.93 + 57.0335 C3H5O+ 1 57.0335 -0.39 + 61.0284 C2H5O2+ 1 61.0284 -0.41 + 69.0335 C4H5O+ 1 69.0335 -0.57 + 71.0126 C3H3O2+ 1 71.0128 -2.68 + 71.0491 C4H7O+ 1 71.0491 -0.01 + 73.0284 C3H5O2+ 1 73.0284 0.12 + 74.9996 C3H4Cl+ 1 74.9996 -0.25 + 76.979 C2H2ClO+ 1 76.9789 1.89 + 81.0335 C5H5O+ 1 81.0335 -0.4 + 82.9447 CHCl2+ 1 82.945 -3.48 + 83.0126 C4H3O2+ 1 83.0128 -1.38 + 83.0492 C5H7O+ 1 83.0491 0.63 + 84.0206 C4H4O2+ 1 84.0206 0.14 + 85.0284 C4H5O2+ 1 85.0284 -0.55 + 87.0441 C4H7O2+ 1 87.0441 0.43 + 89.0151 C4H6Cl+ 1 89.0153 -1.63 + 91.0388 C3H7O3+ 1 91.039 -1.47 + 97.0284 C5H5O2+ 1 97.0284 -0.32 + 99.0439 C5H7O2+ 1 99.0441 -1.35 + 101.0231 C4H5O3+ 1 101.0233 -1.8 + 102.9944 C4H4ClO+ 1 102.9945 -0.8 + 103.039 C4H7O3+ 1 103.039 0.06 + 108.9605 C3H3Cl2+ 1 108.9606 -1.21 + 109.0284 C6H5O2+ 1 109.0284 0.03 + 118.9894 C4H4ClO2+ 1 118.9894 -0.68 + 127.0389 C6H7O3+ 1 127.039 -0.54 + 134.9759 C5H5Cl2+ 1 134.9763 -2.7 + 152.9504 C4H3Cl2O2+ 1 152.9505 -0.21 + 180.9461 C5H3Cl2O3+ 1 180.9454 3.75 + 200.9274 C5H4Cl3O2+ 1 200.9271 1.46 + 228.922 C6H4Cl3O3+ 1 228.9221 -0.17 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 53.0385 379564.4 124 + 55.018 183478.6 60 + 57.0335 691407.6 226 + 61.0284 326504.7 107 + 69.0335 2160923.8 709 + 71.0126 260613.2 85 + 71.0491 395056.1 129 + 73.0284 312768.2 102 + 74.9996 206117.6 67 + 76.979 100016.6 32 + 81.0335 2359937 774 + 82.9447 252619.1 82 + 83.0126 212046.9 69 + 83.0492 130745.2 42 + 84.0206 231186.1 75 + 85.0284 3043973.2 999 + 87.0441 93276.7 30 + 89.0151 203578.4 66 + 91.0388 85314.3 27 + 97.0284 1230319.1 403 + 99.0439 712776.9 233 + 101.0231 99779.8 32 + 102.9944 124376.7 40 + 103.039 401427.3 131 + 108.9605 410233.6 134 + 109.0284 1240594.2 407 + 118.9894 105432.9 34 + 127.0389 1332781.8 437 + 134.9759 56975.5 18 + 152.9504 83042.8 27 + 180.9461 71142.9 23 + 200.9274 87798.5 28 + 228.922 177824.5 58 +// diff --git a/Eawag/MSBNK-Eawag-EQ01141904.txt b/Eawag/MSBNK-Eawag-EQ01141904.txt new file mode 100644 index 00000000000..61f6c0923b9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01141904.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ01141904 +RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11419 +CH$NAME: Chloralose +CH$NAME: Glucochloralose +CH$NAME: 1-[6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11Cl3O6 +CH$EXACT_MASS: 307.9621 +CH$SMILES: C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O +CH$IUPAC: InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2 +CH$LINK: CAS 15879-93-3 +CH$LINK: PUBCHEM CID:85991 +CH$LINK: INCHIKEY OJYGBLRPYBAHRT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77572 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-336 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.863 min +MS$FOCUSED_ION: BASE_PEAK 308.9692 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.9694 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-05o9-9100000000-f3807dc77439e08ddd68 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.45 + 55.0178 C3H3O+ 1 55.0178 -0.82 + 55.0543 C4H7+ 1 55.0542 0.48 + 57.0335 C3H5O+ 1 57.0335 -0.25 + 61.0284 C2H5O2+ 1 61.0284 0.4 + 69.0335 C4H5O+ 1 69.0335 -0.24 + 71.0128 C3H3O2+ 1 71.0128 1.08 + 71.0491 C4H7O+ 1 71.0491 -0.54 + 73.0283 C3H5O2+ 1 73.0284 -1.24 + 74.9997 C3H4Cl+ 1 74.9996 1.07 + 81.0335 C5H5O+ 1 81.0335 -0.03 + 82.945 CHCl2+ 1 82.945 -0.07 + 83.0129 C4H3O2+ 1 83.0128 1.83 + 83.0492 C5H7O+ 1 83.0491 1.09 + 84.0207 C4H4O2+ 1 84.0206 1.69 + 85.0284 C4H5O2+ 1 85.0284 -0.55 + 89.0153 C4H6Cl+ 1 89.0153 0.17 + 97.0284 C5H5O2+ 1 97.0284 -0.08 + 98.9998 C5H4Cl+ 1 98.9996 1.6 + 99.0442 C5H7O2+ 1 99.0441 1.19 + 101.0234 C4H5O3+ 1 101.0233 0.54 + 103.039 C4H7O3+ 1 103.039 0.35 + 108.9606 C3H3Cl2+ 1 108.9606 -0.09 + 109.028 C6H5O2+ 1 109.0284 -3.4 + 124.9559 C3H3Cl2O+ 1 124.9555 3.16 + 127.039 C6H7O3+ 1 127.039 0.48 + 142.9217 C3H2Cl3+ 1 142.9217 0.25 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 53.0385 654503.6 271 + 55.0178 384087.9 159 + 55.0543 81813 33 + 57.0335 988967 409 + 61.0284 332839.9 137 + 69.0335 2410182.2 999 + 71.0128 292920.5 121 + 71.0491 370315 153 + 73.0283 432238.9 179 + 74.9997 196516.5 81 + 81.0335 2272951.2 942 + 82.945 464710.7 192 + 83.0129 161155.4 66 + 83.0492 157357.9 65 + 84.0207 200471.6 83 + 85.0284 1908791 791 + 89.0153 109457 45 + 97.0284 831034.6 344 + 98.9998 94405.8 39 + 99.0442 347444.8 144 + 101.0234 132742.3 55 + 103.039 195787 81 + 108.9606 478341 198 + 109.028 385294.9 159 + 124.9559 101177 41 + 127.039 333148.7 138 + 142.9217 102244.9 42 +// diff --git a/Eawag/MSBNK-Eawag-EQ01141905.txt b/Eawag/MSBNK-Eawag-EQ01141905.txt new file mode 100644 index 00000000000..3bcb61cf9a3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01141905.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Eawag-EQ01141905 +RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11419 +CH$NAME: Chloralose +CH$NAME: Glucochloralose +CH$NAME: 1-[6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11Cl3O6 +CH$EXACT_MASS: 307.9621 +CH$SMILES: C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O +CH$IUPAC: InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2 +CH$LINK: CAS 15879-93-3 +CH$LINK: PUBCHEM CID:85991 +CH$LINK: INCHIKEY OJYGBLRPYBAHRT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77572 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-336 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.863 min +MS$FOCUSED_ION: BASE_PEAK 308.9692 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.9694 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-05o9-9000000000-efd00ed200d5768c97c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.3 + 55.0178 C3H3O+ 1 55.0178 -1.3 + 55.0541 C4H7+ 1 55.0542 -2.15 + 57.0335 C3H5O+ 1 57.0335 -0.72 + 60.9841 C2H2Cl+ 1 60.984 2.07 + 61.0284 C2H5O2+ 1 61.0284 -0.66 + 62.9998 C2H4Cl+ 1 62.9996 2.83 + 69.0335 C4H5O+ 1 69.0335 -0.57 + 71.0126 C3H3O2+ 1 71.0128 -2.14 + 71.0493 C4H7O+ 1 71.0491 1.82 + 73.0284 C3H5O2+ 1 73.0284 -0.72 + 74.9995 C3H4Cl+ 1 74.9996 -1.27 + 81.0334 C5H5O+ 1 81.0335 -0.59 + 82.945 CHCl2+ 1 82.945 -0.35 + 83.0127 C4H3O2+ 1 83.0128 -0.65 + 84.0206 C4H4O2+ 1 84.0206 0.23 + 85.0284 C4H5O2+ 1 85.0284 -0.19 + 97.0283 C5H5O2+ 1 97.0284 -1.03 + 98.9997 C5H4Cl+ 1 98.9996 1.45 + 99.044 C5H7O2+ 1 99.0441 -0.97 + 101.0235 C4H5O3+ 1 101.0233 1.37 + 103.0391 C4H7O3+ 1 103.039 1.39 + 108.9604 C3H3Cl2+ 1 108.9606 -2.05 + 116.9059 CCl3+ 1 116.906 -0.89 + 124.9552 C3H3Cl2O+ 1 124.9555 -2.51 + 127.0394 C6H7O3+ 1 127.039 3.6 + 142.9216 C3H2Cl3+ 1 142.9217 -0.61 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 53.0386 883933.6 419 + 55.0178 311754.9 147 + 55.0541 60683 28 + 57.0335 823088.4 390 + 60.9841 105625.4 50 + 61.0284 290669.1 137 + 62.9998 49066.2 23 + 69.0335 2106078.8 999 + 71.0126 252097.8 119 + 71.0493 203563.5 96 + 73.0284 324770.2 154 + 74.9995 177676.5 84 + 81.0334 1592619.8 755 + 82.945 577759.9 274 + 83.0127 117025 55 + 84.0206 165136.5 78 + 85.0284 1186996.2 563 + 97.0283 510864 242 + 98.9997 58770.9 27 + 99.044 148544.7 70 + 101.0235 93134.4 44 + 103.0391 43481.5 20 + 108.9604 335109.6 158 + 116.9059 87069.8 41 + 124.9552 52039.4 24 + 127.0394 52989.9 25 + 142.9216 73436.2 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ01141906.txt b/Eawag/MSBNK-Eawag-EQ01141906.txt new file mode 100644 index 00000000000..d9738123073 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01141906.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ01141906 +RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11419 +CH$NAME: Chloralose +CH$NAME: Glucochloralose +CH$NAME: 1-[6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11Cl3O6 +CH$EXACT_MASS: 307.9621 +CH$SMILES: C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O +CH$IUPAC: InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2 +CH$LINK: CAS 15879-93-3 +CH$LINK: PUBCHEM CID:85991 +CH$LINK: INCHIKEY OJYGBLRPYBAHRT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77572 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-336 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.863 min +MS$FOCUSED_ION: BASE_PEAK 308.9692 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.9694 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0kur-9000000000-af78f5961987e2c07644 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.02 + 55.0178 C3H3O+ 1 55.0178 0.02 + 57.0335 C3H5O+ 1 57.0335 -0.12 + 61.0283 C2H5O2+ 1 61.0284 -2.1 + 69.0334 C4H5O+ 1 69.0335 -0.68 + 71.0127 C3H3O2+ 1 71.0128 -1.39 + 71.0491 C4H7O+ 1 71.0491 -0.11 + 72.9839 C3H2Cl+ 1 72.984 -0.68 + 73.0283 C3H5O2+ 1 73.0284 -0.82 + 74.9996 C3H4Cl+ 1 74.9996 0.26 + 81.0335 C5H5O+ 1 81.0335 -0.12 + 82.9449 CHCl2+ 1 82.945 -0.99 + 84.021 C4H4O2+ 1 84.0206 4.41 + 85.0283 C4H5O2+ 1 85.0284 -0.82 + 97.0283 C5H5O2+ 1 97.0284 -0.87 + 116.9059 CCl3+ 1 116.906 -0.69 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 53.0386 1068522.9 678 + 55.0178 289210.6 183 + 57.0335 691526.8 438 + 61.0283 209016 132 + 69.0334 1574014.6 999 + 71.0127 306917.4 194 + 71.0491 72421.9 45 + 72.9839 101316.2 64 + 73.0283 250900.7 159 + 74.9996 160942.9 102 + 81.0335 998586.7 633 + 82.9449 676760.9 429 + 84.021 68876.5 43 + 85.0283 586861.2 372 + 97.0283 284507.5 180 + 116.9059 47944.6 30 +// diff --git a/Eawag/MSBNK-Eawag-EQ01141907.txt b/Eawag/MSBNK-Eawag-EQ01141907.txt new file mode 100644 index 00000000000..0a989568668 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01141907.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ01141907 +RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11419 +CH$NAME: Chloralose +CH$NAME: Glucochloralose +CH$NAME: 1-[6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11Cl3O6 +CH$EXACT_MASS: 307.9621 +CH$SMILES: C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O +CH$IUPAC: InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2 +CH$LINK: CAS 15879-93-3 +CH$LINK: PUBCHEM CID:85991 +CH$LINK: INCHIKEY OJYGBLRPYBAHRT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77572 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-336 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.863 min +MS$FOCUSED_ION: BASE_PEAK 308.9692 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.9694 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0kur-9000000000-3465cddf0a0b2552a4fd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -0.73 + 55.0178 C3H3O+ 1 55.0178 -1.02 + 57.0334 C3H5O+ 1 57.0335 -1.79 + 60.984 C2H2Cl+ 1 60.984 1.2 + 61.0285 C2H5O2+ 1 61.0284 0.84 + 69.0335 C4H5O+ 1 69.0335 -0.35 + 71.0127 C3H3O2+ 1 71.0128 -0.75 + 72.9841 C3H2Cl+ 1 72.984 2.25 + 73.0286 C3H5O2+ 1 73.0284 2.52 + 81.0335 C5H5O+ 1 81.0335 -0.12 + 82.9449 CHCl2+ 1 82.945 -1.54 + 85.0284 C4H5O2+ 1 85.0284 -0.1 + 116.9057 CCl3+ 1 116.906 -2.26 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 53.0385 685550.7 999 + 55.0178 244398.1 356 + 57.0334 273007.7 397 + 60.984 178656.2 260 + 61.0285 106778.6 155 + 69.0335 663688.7 967 + 71.0127 154397.9 224 + 72.9841 86978.6 126 + 73.0286 94565.4 137 + 81.0335 340825.4 496 + 82.9449 557995.1 813 + 85.0284 100764.8 146 + 116.9057 55159.9 80 +// diff --git a/Eawag/MSBNK-Eawag-EQ01141951.txt b/Eawag/MSBNK-Eawag-EQ01141951.txt new file mode 100644 index 00000000000..d2419ca44c6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01141951.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ01141951 +RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11419 +CH$NAME: Chloralose +CH$NAME: Glucochloralose +CH$NAME: 1-[6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11Cl3O6 +CH$EXACT_MASS: 307.9621 +CH$SMILES: C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O +CH$IUPAC: InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2 +CH$LINK: CAS 15879-93-3 +CH$LINK: PUBCHEM CID:85991 +CH$LINK: INCHIKEY OJYGBLRPYBAHRT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77572 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-334 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.852 min +MS$FOCUSED_ION: BASE_PEAK 352.9601 +MS$FOCUSED_ION: PRECURSOR_M/Z 306.9548 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-03di-1900000000-f8aae33fd80ddf899040 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0138 C2H3O2- 1 59.0139 -0.09 + 71.0138 C3H3O2- 1 71.0139 -0.74 + 73.0294 C3H5O2- 1 73.0295 -1.28 + 85.0293 C4H5O2- 1 85.0295 -2.12 + 87.0089 C3H3O3- 1 87.0088 1.57 + 89.0245 C3H5O3- 1 89.0244 0.59 + 99.009 C4H3O3- 1 99.0088 1.91 + 101.0244 C4H5O3- 1 101.0244 0.24 + 113.0244 C5H5O3- 1 113.0244 -0.15 + 116.9073 CCl3- 1 116.9071 1.27 + 143.035 C6H7O4- 1 143.035 -0.08 + 159.03 C6H7O5- 1 159.0299 0.43 + 161.0455 C6H9O5- 1 161.0455 -0.23 + 189.0405 C7H9O6- 1 189.0405 0.34 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 59.0138 624424.8 49 + 71.0138 1620879.1 127 + 73.0294 346078.3 27 + 85.0293 369710.3 29 + 87.0089 111363.3 8 + 89.0245 344311.6 27 + 99.009 189795.8 14 + 101.0244 2535968.8 200 + 113.0244 1350594.9 106 + 116.9073 1225456 96 + 143.035 843797.5 66 + 159.03 846675.9 66 + 161.0455 12656060 999 + 189.0405 4070360.8 321 +// diff --git a/Eawag/MSBNK-Eawag-EQ01141952.txt b/Eawag/MSBNK-Eawag-EQ01141952.txt new file mode 100644 index 00000000000..4bfa7ebc592 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01141952.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Eawag-EQ01141952 +RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11419 +CH$NAME: Chloralose +CH$NAME: Glucochloralose +CH$NAME: 1-[6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11Cl3O6 +CH$EXACT_MASS: 307.9621 +CH$SMILES: C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O +CH$IUPAC: InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2 +CH$LINK: CAS 15879-93-3 +CH$LINK: PUBCHEM CID:85991 +CH$LINK: INCHIKEY OJYGBLRPYBAHRT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77572 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-334 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.852 min +MS$FOCUSED_ION: BASE_PEAK 352.9601 +MS$FOCUSED_ION: PRECURSOR_M/Z 306.9548 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0h90-7900000000-f6f2cf9a8e8a0d187254 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0191 C3H3O- 1 55.0189 3.26 + 57.0346 C3H5O- 1 57.0346 0.75 + 59.0138 C2H3O2- 1 59.0139 -0.15 + 71.0139 C3H3O2- 1 71.0139 0.01 + 73.0295 C3H5O2- 1 73.0295 -0.44 + 83.0137 C4H3O2- 1 83.0139 -1.28 + 85.0295 C4H5O2- 1 85.0295 -0.41 + 87.0092 C3H3O3- 1 87.0088 4.99 + 89.0245 C3H5O3- 1 89.0244 1.28 + 95.0143 C5H3O2- 1 95.0139 4.77 + 99.0087 C4H3O3- 1 99.0088 -1.02 + 101.0244 C4H5O3- 1 101.0244 0.24 + 113.0244 C5H5O3- 1 113.0244 -0.29 + 116.9071 CCl3- 1 116.9071 -0.04 + 143.0354 C6H7O4- 1 143.035 2.7 + 159.0301 C6H7O5- 1 159.0299 1.3 + 161.0455 C6H9O5- 1 161.0455 -0.04 + 189.0408 C7H9O6- 1 189.0405 1.71 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 55.0191 113293.9 21 + 57.0346 93823.9 17 + 59.0138 2171562.2 408 + 71.0139 5314520 999 + 73.0295 1703234 320 + 83.0137 396371.1 74 + 85.0295 1735240.9 326 + 87.0092 122486.5 23 + 89.0245 394024.3 74 + 95.0143 236757.9 44 + 99.0087 487491.2 91 + 101.0244 4677796 879 + 113.0244 3477889.5 653 + 116.9071 3163694.5 594 + 143.0354 323936.3 60 + 159.0301 853767.4 160 + 161.0455 2667393.2 501 + 189.0408 279443.2 52 +// diff --git a/Eawag/MSBNK-Eawag-EQ01141953.txt b/Eawag/MSBNK-Eawag-EQ01141953.txt new file mode 100644 index 00000000000..40cb68447f4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01141953.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ01141953 +RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11419 +CH$NAME: Chloralose +CH$NAME: Glucochloralose +CH$NAME: 1-[6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11Cl3O6 +CH$EXACT_MASS: 307.9621 +CH$SMILES: C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O +CH$IUPAC: InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2 +CH$LINK: CAS 15879-93-3 +CH$LINK: PUBCHEM CID:85991 +CH$LINK: INCHIKEY OJYGBLRPYBAHRT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77572 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-334 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.852 min +MS$FOCUSED_ION: BASE_PEAK 352.9601 +MS$FOCUSED_ION: PRECURSOR_M/Z 306.9548 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-05fr-9400000000-9406039d4c11039580e5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.019 C3H3O- 1 55.0189 0.42 + 57.0346 C3H5O- 1 57.0346 0.28 + 59.0139 C2H3O2- 1 59.0139 0.11 + 71.0139 C3H3O2- 1 71.0139 0.12 + 73.0295 C3H5O2- 1 73.0295 0.29 + 83.0138 C4H3O2- 1 83.0139 -0.27 + 85.0295 C4H5O2- 1 85.0295 0.4 + 95.0139 C5H3O2- 1 95.0139 0.76 + 101.0245 C4H5O3- 1 101.0244 0.39 + 113.0245 C5H5O3- 1 113.0244 0.39 + 116.9072 CCl3- 1 116.9071 1 + 159.0296 C6H7O5- 1 159.0299 -1.87 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 55.019 612694.6 120 + 57.0346 352109.7 69 + 59.0139 3084157.5 607 + 71.0139 5068172 999 + 73.0295 1753624.6 345 + 83.0138 750027.1 147 + 85.0295 2970228 585 + 95.0139 645791.4 127 + 101.0245 2551293 502 + 113.0245 1916968.4 377 + 116.9072 2428742.2 478 + 159.0296 134695.8 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ01141954.txt b/Eawag/MSBNK-Eawag-EQ01141954.txt new file mode 100644 index 00000000000..6a8ad0a90b2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01141954.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Eawag-EQ01141954 +RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11419 +CH$NAME: Chloralose +CH$NAME: Glucochloralose +CH$NAME: 1-[6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11Cl3O6 +CH$EXACT_MASS: 307.9621 +CH$SMILES: C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O +CH$IUPAC: InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2 +CH$LINK: CAS 15879-93-3 +CH$LINK: PUBCHEM CID:85991 +CH$LINK: INCHIKEY OJYGBLRPYBAHRT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77572 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-334 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.852 min +MS$FOCUSED_ION: BASE_PEAK 352.9601 +MS$FOCUSED_ION: PRECURSOR_M/Z 306.9548 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-05fr-9100000000-14bf49ac9d20b7b81b81 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0189 C3H3O- 1 55.0189 0.07 + 57.0345 C3H5O- 1 57.0346 -1.52 + 59.0139 C2H3O2- 1 59.0139 0.17 + 71.0139 C3H3O2- 1 71.0139 0.12 + 73.0295 C3H5O2- 1 73.0295 -0.13 + 83.0139 C4H3O2- 1 83.0139 0.38 + 85.0295 C4H5O2- 1 85.0295 0.4 + 95.0137 C5H3O2- 1 95.0139 -1.33 + 99.0089 C4H3O3- 1 99.0088 1.75 + 101.0244 C4H5O3- 1 101.0244 0.31 + 113.0243 C5H5O3- 1 113.0244 -0.83 + 116.9072 CCl3- 1 116.9071 0.42 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 55.0189 1153623.8 269 + 57.0345 636481.1 148 + 59.0139 3206063.2 747 + 71.0139 4283641.5 999 + 73.0295 1471803.9 343 + 83.0139 720516.4 168 + 85.0295 2441029.8 569 + 95.0137 397285.8 92 + 99.0089 170448.8 39 + 101.0244 1140416.2 265 + 113.0243 519312.6 121 + 116.9072 1285667.8 299 +// diff --git a/Eawag/MSBNK-Eawag-EQ01141955.txt b/Eawag/MSBNK-Eawag-EQ01141955.txt new file mode 100644 index 00000000000..34d039d4e19 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01141955.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ01141955 +RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11419 +CH$NAME: Chloralose +CH$NAME: Glucochloralose +CH$NAME: 1-[6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11Cl3O6 +CH$EXACT_MASS: 307.9621 +CH$SMILES: C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O +CH$IUPAC: InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2 +CH$LINK: CAS 15879-93-3 +CH$LINK: PUBCHEM CID:85991 +CH$LINK: INCHIKEY OJYGBLRPYBAHRT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77572 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-334 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.852 min +MS$FOCUSED_ION: BASE_PEAK 352.9601 +MS$FOCUSED_ION: PRECURSOR_M/Z 306.9548 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0ab9-9000000000-79020949c2acdaf688f5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0189 C3H3O- 1 55.0189 0.14 + 57.0346 C3H5O- 1 57.0346 1.02 + 59.0138 C2H3O2- 1 59.0139 -0.22 + 71.0138 C3H3O2- 1 71.0139 -0.1 + 73.0295 C3H5O2- 1 73.0295 -0.23 + 83.014 C4H3O2- 1 83.0139 1.85 + 85.0296 C4H5O2- 1 85.0295 0.58 + 101.0245 C4H5O3- 1 101.0244 1.22 + 116.9071 CCl3- 1 116.9071 -0.23 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 55.0189 1459794.4 555 + 57.0346 550371.8 209 + 59.0138 2535140.2 965 + 71.0138 2623619.2 999 + 73.0295 732621.3 278 + 83.014 463998 176 + 85.0296 1446614.5 550 + 101.0245 325062.1 123 + 116.9071 366636.2 139 +// diff --git a/Eawag/MSBNK-Eawag-EQ01141956.txt b/Eawag/MSBNK-Eawag-EQ01141956.txt new file mode 100644 index 00000000000..d12b2aa82c4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01141956.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01141956 +RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11419 +CH$NAME: Chloralose +CH$NAME: Glucochloralose +CH$NAME: 1-[6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11Cl3O6 +CH$EXACT_MASS: 307.9621 +CH$SMILES: C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O +CH$IUPAC: InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2 +CH$LINK: CAS 15879-93-3 +CH$LINK: PUBCHEM CID:85991 +CH$LINK: INCHIKEY OJYGBLRPYBAHRT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77572 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-334 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.852 min +MS$FOCUSED_ION: BASE_PEAK 352.9601 +MS$FOCUSED_ION: PRECURSOR_M/Z 306.9548 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0a4i-9000000000-33062a80a88fa5ac51c7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0189 C3H3O- 1 55.0189 -0.27 + 57.0346 C3H5O- 1 57.0346 0.82 + 59.0139 C2H3O2- 1 59.0139 -0.02 + 71.0139 C3H3O2- 1 71.0139 0.44 + 73.0295 C3H5O2- 1 73.0295 -0.23 + 85.0298 C4H5O2- 1 85.0295 3.63 + 116.9074 CCl3- 1 116.9071 2.83 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 55.0189 1533349.5 785 + 57.0346 458998.6 235 + 59.0139 1949347.6 999 + 71.0139 1702752.6 872 + 73.0295 231407.6 118 + 85.0298 337581.4 173 + 116.9074 124312.5 63 +// diff --git a/Eawag/MSBNK-Eawag-EQ01141957.txt b/Eawag/MSBNK-Eawag-EQ01141957.txt new file mode 100644 index 00000000000..8fdd868b1ea --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01141957.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01141957 +RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11419 +CH$NAME: Chloralose +CH$NAME: Glucochloralose +CH$NAME: 1-[6-hydroxy-2-(trichloromethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]ethane-1,2-diol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11Cl3O6 +CH$EXACT_MASS: 307.9621 +CH$SMILES: C(C(C1C(C2C(O1)OC(O2)C(Cl)(Cl)Cl)O)O)O +CH$IUPAC: InChI=1S/C8H11Cl3O6/c9-8(10,11)7-16-5-3(14)4(2(13)1-12)15-6(5)17-7/h2-7,12-14H,1H2 +CH$LINK: CAS 15879-93-3 +CH$LINK: PUBCHEM CID:85991 +CH$LINK: INCHIKEY OJYGBLRPYBAHRT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77572 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-334 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.852 min +MS$FOCUSED_ION: BASE_PEAK 352.9601 +MS$FOCUSED_ION: PRECURSOR_M/Z 306.9548 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0a4i-9000000000-5994d8b892d513b44334 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0189 C3H3O- 1 55.0189 -0.69 + 57.0346 C3H5O- 1 57.0346 -0.05 + 59.0138 C2H3O2- 1 59.0139 -1.12 + 71.0141 C3H3O2- 1 71.0139 2.91 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 55.0189 818435.1 989 + 57.0346 94105 113 + 59.0138 826625.9 999 + 71.0141 327072.9 395 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142001.txt b/Eawag/MSBNK-Eawag-EQ01142001.txt new file mode 100644 index 00000000000..10216ceaf27 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142001.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01142001 +RECORD_TITLE: TCMTB (Busan); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11420 +CH$NAME: TCMTB (Busan) +CH$NAME: 2-(Thiocyanomethylthio)benzothiazole +CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6N2S3 +CH$EXACT_MASS: 237.9693 +CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N +CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 +CH$LINK: CAS 21564-17-0 +CH$LINK: PUBCHEM CID:30692 +CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28480 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.597 min +MS$FOCUSED_ION: BASE_PEAK 238.9763 +MS$FOCUSED_ION: PRECURSOR_M/Z 238.9766 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-0920000000-2f2a1de18772b6f712bf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 179.9934 C8H6NS2+ 1 179.9936 -1.11 + 211.9657 C8H6NS3+ 1 211.9657 -0.09 + 238.9765 C9H7N2S3+ 1 238.9766 -0.42 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 179.9934 314647200 999 + 211.9657 23687448 75 + 238.9765 78430432 249 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142002.txt b/Eawag/MSBNK-Eawag-EQ01142002.txt new file mode 100644 index 00000000000..6a4733211c9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142002.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01142002 +RECORD_TITLE: TCMTB (Busan); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11420 +CH$NAME: TCMTB (Busan) +CH$NAME: 2-(Thiocyanomethylthio)benzothiazole +CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6N2S3 +CH$EXACT_MASS: 237.9693 +CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N +CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 +CH$LINK: CAS 21564-17-0 +CH$LINK: PUBCHEM CID:30692 +CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28480 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.597 min +MS$FOCUSED_ION: BASE_PEAK 238.9763 +MS$FOCUSED_ION: PRECURSOR_M/Z 238.9766 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-0900000000-32d2795224e9820487ea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.9905 C2H2NS+ 1 71.9902 3.13 + 104.0493 C7H6N+ 1 104.0495 -1.85 + 136.0214 C7H6NS+ 1 136.0215 -0.83 + 179.9934 C8H6NS2+ 1 179.9936 -0.94 + 211.9659 C8H6NS3+ 1 211.9657 0.85 + 238.9768 C9H7N2S3+ 1 238.9766 0.99 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 71.9905 2377338.2 6 + 104.0493 1289359.4 3 + 136.0214 5264671 13 + 179.9934 394624736 999 + 211.9659 7988309 20 + 238.9768 1474041 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142003.txt b/Eawag/MSBNK-Eawag-EQ01142003.txt new file mode 100644 index 00000000000..415977bcafd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142003.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ01142003 +RECORD_TITLE: TCMTB (Busan); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11420 +CH$NAME: TCMTB (Busan) +CH$NAME: 2-(Thiocyanomethylthio)benzothiazole +CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6N2S3 +CH$EXACT_MASS: 237.9693 +CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N +CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 +CH$LINK: CAS 21564-17-0 +CH$LINK: PUBCHEM CID:30692 +CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28480 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.597 min +MS$FOCUSED_ION: BASE_PEAK 238.9763 +MS$FOCUSED_ION: PRECURSOR_M/Z 238.9766 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-0900000000-1258df24c5476e5507b0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.9903 C2H2NS+ 1 71.9902 0.59 + 104.0494 C7H6N+ 1 104.0495 -0.32 + 116.0495 C8H6N+ 1 116.0495 0.47 + 136.0214 C7H6NS+ 1 136.0215 -0.83 + 152.9825 C7H5S2+ 1 152.9827 -1.51 + 166.9851 C7H5NS2+ 1 166.9858 -3.97 + 167.9938 C7H6NS2+ 1 167.9936 1.15 + 179.9934 C8H6NS2+ 1 179.9936 -1.03 + 211.9655 C8H6NS3+ 1 211.9657 -0.88 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 71.9903 5959110.5 19 + 104.0494 5978400 19 + 116.0495 2673929 8 + 136.0214 59297844 193 + 152.9825 1256761.9 4 + 166.9851 3387385.8 11 + 167.9938 1730932.4 5 + 179.9934 306389184 999 + 211.9655 2271264 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142004.txt b/Eawag/MSBNK-Eawag-EQ01142004.txt new file mode 100644 index 00000000000..6cd170c22b9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142004.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ01142004 +RECORD_TITLE: TCMTB (Busan); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11420 +CH$NAME: TCMTB (Busan) +CH$NAME: 2-(Thiocyanomethylthio)benzothiazole +CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6N2S3 +CH$EXACT_MASS: 237.9693 +CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N +CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 +CH$LINK: CAS 21564-17-0 +CH$LINK: PUBCHEM CID:30692 +CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28480 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.597 min +MS$FOCUSED_ION: BASE_PEAK 238.9763 +MS$FOCUSED_ION: PRECURSOR_M/Z 238.9766 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-002r-0900000000-cb391aa5af96ba14ef8c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.9902 C2H2NS+ 1 71.9902 -0.36 + 77.0388 C6H5+ 1 77.0386 3.37 + 104.0494 C7H6N+ 1 104.0495 -0.39 + 109.0104 C6H5S+ 1 109.0106 -2.44 + 116.0495 C8H6N+ 1 116.0495 0.01 + 122.0185 C7H6S+ 1 122.0185 0.02 + 136.0215 C7H6NS+ 1 136.0215 -0.61 + 152.9824 C7H5S2+ 1 152.9827 -2.21 + 166.986 C7H5NS2+ 1 166.9858 0.96 + 167.9932 C7H6NS2+ 1 167.9936 -2.39 + 179.9935 C8H6NS2+ 1 179.9936 -0.43 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 71.9902 7067351.5 50 + 77.0388 723857.7 5 + 104.0494 6780547.5 48 + 109.0104 1200297 8 + 116.0495 8584505 61 + 122.0185 2062874.2 14 + 136.0215 139713680 999 + 152.9824 1741517 12 + 166.986 8407150 60 + 167.9932 1773963.6 12 + 179.9935 127965152 914 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142005.txt b/Eawag/MSBNK-Eawag-EQ01142005.txt new file mode 100644 index 00000000000..2a603c3dfd6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142005.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ01142005 +RECORD_TITLE: TCMTB (Busan); LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11420 +CH$NAME: TCMTB (Busan) +CH$NAME: 2-(Thiocyanomethylthio)benzothiazole +CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6N2S3 +CH$EXACT_MASS: 237.9693 +CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N +CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 +CH$LINK: CAS 21564-17-0 +CH$LINK: PUBCHEM CID:30692 +CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28480 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.597 min +MS$FOCUSED_ION: BASE_PEAK 238.9763 +MS$FOCUSED_ION: PRECURSOR_M/Z 238.9766 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-000i-0900000000-27b44f2d1d4a2e0b9d0b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.9902 C2H2NS+ 1 71.9902 -0.36 + 77.0386 C6H5+ 1 77.0386 0.5 + 104.0494 C7H6N+ 1 104.0495 -0.39 + 105.0446 C6H5N2+ 1 105.0447 -0.78 + 109.0106 C6H5S+ 1 109.0106 -0.83 + 116.0494 C8H6N+ 1 116.0495 -0.64 + 122.0183 C7H6S+ 1 122.0185 -1.79 + 136.0215 C7H6NS+ 1 136.0215 -0.39 + 148.0214 C8H6NS+ 1 148.0215 -0.72 + 152.9828 C7H5S2+ 1 152.9827 0.49 + 166.9856 C7H5NS2+ 1 166.9858 -0.96 + 167.9936 C7H6NS2+ 1 167.9936 0.06 + 179.9936 C8H6NS2+ 1 179.9936 -0.18 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 71.9902 8670757 50 + 77.0386 2788549.5 16 + 104.0494 3512249.5 20 + 105.0446 1392733.8 8 + 109.0106 9298930 53 + 116.0494 13763676 79 + 122.0183 3161492.8 18 + 136.0215 172082192 999 + 148.0214 1313780.9 7 + 152.9828 2498684.2 14 + 166.9856 10868447 63 + 167.9936 1661598 9 + 179.9936 34970044 203 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142006.txt b/Eawag/MSBNK-Eawag-EQ01142006.txt new file mode 100644 index 00000000000..71bcb5f1684 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142006.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ01142006 +RECORD_TITLE: TCMTB (Busan); LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11420 +CH$NAME: TCMTB (Busan) +CH$NAME: 2-(Thiocyanomethylthio)benzothiazole +CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6N2S3 +CH$EXACT_MASS: 237.9693 +CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N +CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 +CH$LINK: CAS 21564-17-0 +CH$LINK: PUBCHEM CID:30692 +CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28480 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.597 min +MS$FOCUSED_ION: BASE_PEAK 238.9763 +MS$FOCUSED_ION: PRECURSOR_M/Z 238.9766 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-000i-1900000000-7c0f981ae90c96fe0037 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.09 + 65.0385 C5H5+ 1 65.0386 -0.68 + 71.9902 C2H2NS+ 1 71.9902 -0.47 + 77.0385 C6H5+ 1 77.0386 -0.39 + 78.0464 C6H6+ 1 78.0464 0.54 + 89.0385 C7H5+ 1 89.0386 -1.11 + 91.0414 C6H5N+ 1 91.0417 -3.26 + 104.0494 C7H6N+ 1 104.0495 -0.75 + 105.0449 C6H5N2+ 1 105.0447 2.05 + 109.0106 C6H5S+ 1 109.0106 -0.48 + 116.0494 C8H6N+ 1 116.0495 -0.71 + 121.0104 C7H5S+ 1 121.0106 -2.13 + 122.0184 C7H6S+ 1 122.0185 -0.48 + 123.0135 C6H5NS+ 1 123.0137 -2.11 + 135.0138 C7H5NS+ 1 135.0137 0.39 + 136.0214 C7H6NS+ 1 136.0215 -0.72 + 148.0219 C8H6NS+ 1 148.0215 2.48 + 152.9826 C7H5S2+ 1 152.9827 -1.01 + 166.9856 C7H5NS2+ 1 166.9858 -1.41 + 179.9936 C8H6NS2+ 1 179.9936 -0.01 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 53.0386 1141699.8 8 + 65.0385 936650.9 7 + 71.9902 9324269 73 + 77.0385 7796587.5 61 + 78.0464 1120002.6 8 + 89.0385 3001170.5 23 + 91.0414 1565958.6 12 + 104.0494 1489155.2 11 + 105.0449 2807310.5 21 + 109.0106 28778050 225 + 116.0494 10782982 84 + 121.0104 1427715 11 + 122.0184 2263571.8 17 + 123.0135 1938877.8 15 + 135.0138 806636.5 6 + 136.0214 127480264 999 + 148.0219 1333322.1 10 + 152.9826 1355982.9 10 + 166.9856 9958553 78 + 179.9936 6872655 53 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142007.txt b/Eawag/MSBNK-Eawag-EQ01142007.txt new file mode 100644 index 00000000000..d87d45ad474 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142007.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Eawag-EQ01142007 +RECORD_TITLE: TCMTB (Busan); LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11420 +CH$NAME: TCMTB (Busan) +CH$NAME: 2-(Thiocyanomethylthio)benzothiazole +CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6N2S3 +CH$EXACT_MASS: 237.9693 +CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N +CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 +CH$LINK: CAS 21564-17-0 +CH$LINK: PUBCHEM CID:30692 +CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28480 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.597 min +MS$FOCUSED_ION: BASE_PEAK 238.9763 +MS$FOCUSED_ION: PRECURSOR_M/Z 238.9766 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0a4r-5900000000-1d494384b9a44f098b8d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 -0.46 + 53.0386 C4H5+ 1 53.0386 0.42 + 63.0229 C5H3+ 1 63.0229 -0.49 + 63.9436 S2+ 1 63.9436 0.78 + 65.0385 C5H5+ 1 65.0386 -0.44 + 68.9795 C3HS+ 1 68.9793 2.17 + 71.9902 C2H2NS+ 1 71.9902 -0.26 + 77.0385 C6H5+ 1 77.0386 -0.39 + 89.0386 C7H5+ 1 89.0386 0 + 91.0416 C6H5N+ 1 91.0417 -0.15 + 96.0029 C5H4S+ 1 96.0028 1.23 + 103.0418 C7H5N+ 1 103.0417 1.44 + 105.0449 C6H5N2+ 1 105.0447 1.32 + 108.0029 C6H4S+ 1 108.0028 0.65 + 109.0106 C6H5S+ 1 109.0106 -0.2 + 116.0494 C8H6N+ 1 116.0495 -0.91 + 121.0104 C7H5S+ 1 121.0106 -2.26 + 123.0137 C6H5NS+ 1 123.0137 -0.56 + 135.0141 C7H5NS+ 1 135.0137 3.1 + 136.0215 C7H6NS+ 1 136.0215 -0.27 + 166.9861 C7H5NS2+ 1 166.9858 1.69 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 51.0229 4068939.5 87 + 53.0386 2093686.1 45 + 63.0229 804075.1 17 + 63.9436 1116948.9 24 + 65.0385 16114125 348 + 68.9795 1437000.9 31 + 71.9902 7152362 154 + 77.0385 16622932 359 + 89.0386 7428476.5 160 + 91.0416 2844607.2 61 + 96.0029 2261813.2 48 + 103.0418 1114898.8 24 + 105.0449 6011929.5 129 + 108.0029 1865151 40 + 109.0106 46243304 999 + 116.0494 4290456 92 + 121.0104 3679638 79 + 123.0137 3953248.2 85 + 135.0141 1713944.4 37 + 136.0215 33753800 729 + 166.9861 2306657 49 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142008.txt b/Eawag/MSBNK-Eawag-EQ01142008.txt new file mode 100644 index 00000000000..12c7315741b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142008.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ01142008 +RECORD_TITLE: TCMTB (Busan); LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11420 +CH$NAME: TCMTB (Busan) +CH$NAME: 2-(Thiocyanomethylthio)benzothiazole +CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6N2S3 +CH$EXACT_MASS: 237.9693 +CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N +CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 +CH$LINK: CAS 21564-17-0 +CH$LINK: PUBCHEM CID:30692 +CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28480 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.597 min +MS$FOCUSED_ION: BASE_PEAK 238.9763 +MS$FOCUSED_ION: PRECURSOR_M/Z 238.9766 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-066r-9400000000-80ad82d8c1d292745172 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0152 C4H2+ 1 50.0151 2.31 + 51.0229 C4H3+ 1 51.0229 -0.69 + 53.0386 C4H5+ 1 53.0386 0.13 + 63.0228 C5H3+ 1 63.0229 -1.28 + 63.9436 S2+ 1 63.9436 -0.29 + 64.0308 C5H4+ 1 64.0308 0.43 + 65.0385 C5H5+ 1 65.0386 -0.79 + 68.9793 C3HS+ 1 68.9793 -0.16 + 71.9902 C2H2NS+ 1 71.9902 -0.26 + 77.0385 C6H5+ 1 77.0386 -0.49 + 78.0465 C6H6+ 1 78.0464 1.13 + 89.0386 C7H5+ 1 89.0386 -0.17 + 90.0338 C6H4N+ 1 90.0338 -0.78 + 91.0417 C6H5N+ 1 91.0417 0.01 + 94.9951 C5H3S+ 1 94.995 0.99 + 96.0028 C5H4S+ 1 96.0028 0.04 + 103.0418 C7H5N+ 1 103.0417 1.59 + 105.0446 C6H5N2+ 1 105.0447 -1 + 108.0028 C6H4S+ 1 108.0028 -0.55 + 109.0106 C6H5S+ 1 109.0106 -0.62 + 116.0497 C8H6N+ 1 116.0495 1.52 + 121.0107 C7H5S+ 1 121.0106 0.71 + 123.0138 C6H5NS+ 1 123.0137 0.92 + 136.0217 C7H6NS+ 1 136.0215 1.07 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 50.0152 965048.4 25 + 51.0229 12253646 324 + 53.0386 1784160 47 + 63.0228 3581080.2 94 + 63.9436 987618.6 26 + 64.0308 1052651.9 27 + 65.0385 37739720 999 + 68.9793 6947713 183 + 71.9902 4346212.5 115 + 77.0385 14760664 390 + 78.0465 2017111.9 53 + 89.0386 6391173.5 169 + 90.0338 1431113 37 + 91.0417 1335265.8 35 + 94.9951 953396.2 25 + 96.0028 3332864.8 88 + 103.0418 921540.4 24 + 105.0446 3875990.2 102 + 108.0028 3709895.2 98 + 109.0106 29174952 772 + 116.0497 770227.6 20 + 121.0107 3272688 86 + 123.0138 1790996.8 47 + 136.0217 5546389.5 146 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142009.txt b/Eawag/MSBNK-Eawag-EQ01142009.txt new file mode 100644 index 00000000000..55ce0ef2351 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142009.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ01142009 +RECORD_TITLE: TCMTB (Busan); LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11420 +CH$NAME: TCMTB (Busan) +CH$NAME: 2-(Thiocyanomethylthio)benzothiazole +CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6N2S3 +CH$EXACT_MASS: 237.9693 +CH$SMILES: C1=CC=C2C(=C1)N=C(S2)SCSC#N +CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 +CH$LINK: CAS 21564-17-0 +CH$LINK: PUBCHEM CID:30692 +CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28480 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.597 min +MS$FOCUSED_ION: BASE_PEAK 238.9763 +MS$FOCUSED_ION: PRECURSOR_M/Z 238.9766 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-014i-9100000000-6ec961e498fa98c9269f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.015 C4H2+ 1 50.0151 -1.35 + 51.0229 C4H3+ 1 51.0229 -0.54 + 53.0386 C4H5+ 1 53.0386 -0.23 + 63.0229 C5H3+ 1 63.0229 -0.73 + 63.9435 S2+ 1 63.9436 -1.61 + 64.0309 C5H4+ 1 64.0308 1.62 + 65.0386 C5H5+ 1 65.0386 -0.21 + 68.9793 C3HS+ 1 68.9793 -0.49 + 71.9903 C2H2NS+ 1 71.9902 0.06 + 75.0231 C6H3+ 1 75.0229 2.91 + 77.0386 C6H5+ 1 77.0386 -0.09 + 78.0466 C6H6+ 1 78.0464 2.3 + 81.9873 C4H2S+ 1 81.9872 1.12 + 89.0384 C7H5+ 1 89.0386 -1.71 + 90.0338 C6H4N+ 1 90.0338 0.24 + 91.0419 C6H5N+ 1 91.0417 2.61 + 94.995 C5H3S+ 1 94.995 -0.46 + 96.0026 C5H4S+ 1 96.0028 -2.11 + 105.0449 C6H5N2+ 1 105.0447 2.05 + 108.0029 C6H4S+ 1 108.0028 0.87 + 109.0106 C6H5S+ 1 109.0106 -0.69 + 121.011 C7H5S+ 1 121.0106 2.91 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 50.015 3712854.2 97 + 51.0229 19539860 511 + 53.0386 763215.3 19 + 63.0229 6813097.5 178 + 63.9435 999974.9 26 + 64.0309 1482405.4 38 + 65.0386 38140788 999 + 68.9793 14658442 383 + 71.9903 3282073.5 85 + 75.0231 504978.7 13 + 77.0386 5989381 156 + 78.0466 1058089.1 27 + 81.9873 2223130.5 58 + 89.0384 2679724.2 70 + 90.0338 836291.8 21 + 91.0419 580912.4 15 + 94.995 1855845.6 48 + 96.0026 2469789 64 + 105.0449 2182908 57 + 108.0029 3799832.8 99 + 109.0106 10338808 270 + 121.011 1449436 37 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142101.txt b/Eawag/MSBNK-Eawag-EQ01142101.txt new file mode 100644 index 00000000000..05746c8324d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142101.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01142101 +RECORD_TITLE: Ethyl 3-(N-butylacetamido)propanoate; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11421 +CH$NAME: Ethyl 3-(N-butylacetamido)propanoate +CH$NAME: Ethyl butylacetylaminopropionate +CH$NAME: ethyl 3-[acetyl(butyl)amino]propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H21NO3 +CH$EXACT_MASS: 215.1521 +CH$SMILES: CCCCN(CCC(=O)OCC)C(=O)C +CH$IUPAC: InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3 +CH$LINK: CAS 5334-18-9 +CH$LINK: CHEBI 81991 +CH$LINK: KEGG C18830 +CH$LINK: PUBCHEM CID:104150 +CH$LINK: INCHIKEY VZRKEAFHFMSHCD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 94028 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-241 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.563 min +MS$FOCUSED_ION: BASE_PEAK 216.1592 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.1594 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-00xr-0950000000-0b5d6bccb901fb4b910c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0967 C5H12N+ 1 86.0964 3.59 + 128.107 C7H14NO+ 1 128.107 0.08 + 170.1175 C9H16NO2+ 1 170.1176 -0.24 + 174.1485 C9H20NO2+ 1 174.1489 -1.83 + 216.1594 C11H22NO3+ 1 216.1594 0.02 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 86.0967 6611449 7 + 128.107 36247688 41 + 170.1175 878966336 999 + 174.1485 27341526 31 + 216.1594 599620288 681 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142102.txt b/Eawag/MSBNK-Eawag-EQ01142102.txt new file mode 100644 index 00000000000..ffbce7654e7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142102.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01142102 +RECORD_TITLE: Ethyl 3-(N-butylacetamido)propanoate; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11421 +CH$NAME: Ethyl 3-(N-butylacetamido)propanoate +CH$NAME: Ethyl butylacetylaminopropionate +CH$NAME: ethyl 3-[acetyl(butyl)amino]propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H21NO3 +CH$EXACT_MASS: 215.1521 +CH$SMILES: CCCCN(CCC(=O)OCC)C(=O)C +CH$IUPAC: InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3 +CH$LINK: CAS 5334-18-9 +CH$LINK: CHEBI 81991 +CH$LINK: KEGG C18830 +CH$LINK: PUBCHEM CID:104150 +CH$LINK: INCHIKEY VZRKEAFHFMSHCD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 94028 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-241 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.563 min +MS$FOCUSED_ION: BASE_PEAK 216.1592 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.1594 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-00di-1900000000-a0dfbcc80784fa526fdc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0964 C5H12N+ 1 86.0964 -0.39 + 128.1069 C7H14NO+ 1 128.107 -0.76 + 170.1174 C9H16NO2+ 1 170.1176 -0.69 + 174.1489 C9H20NO2+ 1 174.1489 0.18 + 216.1595 C11H22NO3+ 1 216.1594 0.59 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 86.0964 182714480 209 + 128.1069 392175328 448 + 170.1174 873027392 999 + 174.1489 89475648 102 + 216.1595 46747688 53 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142103.txt b/Eawag/MSBNK-Eawag-EQ01142103.txt new file mode 100644 index 00000000000..5f9e4e411d2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142103.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01142103 +RECORD_TITLE: Ethyl 3-(N-butylacetamido)propanoate; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11421 +CH$NAME: Ethyl 3-(N-butylacetamido)propanoate +CH$NAME: Ethyl butylacetylaminopropionate +CH$NAME: ethyl 3-[acetyl(butyl)amino]propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H21NO3 +CH$EXACT_MASS: 215.1521 +CH$SMILES: CCCCN(CCC(=O)OCC)C(=O)C +CH$IUPAC: InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3 +CH$LINK: CAS 5334-18-9 +CH$LINK: CHEBI 81991 +CH$LINK: KEGG C18830 +CH$LINK: PUBCHEM CID:104150 +CH$LINK: INCHIKEY VZRKEAFHFMSHCD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 94028 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-241 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.563 min +MS$FOCUSED_ION: BASE_PEAK 216.1592 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.1594 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-002r-9700000000-2388401ecd3ec042085f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0287 C3H5O2+ 1 73.0284 3.46 + 86.0964 C5H12N+ 1 86.0964 -0.48 + 116.1071 C6H14NO+ 1 116.107 1.09 + 128.1069 C7H14NO+ 1 128.107 -0.64 + 170.1175 C9H16NO2+ 1 170.1176 -0.06 + 174.1488 C9H20NO2+ 1 174.1489 -0.43 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 73.0287 2975586.2 3 + 86.0964 761560960 999 + 116.1071 7622549.5 9 + 128.1069 416353664 546 + 170.1175 182976080 240 + 174.1488 67408896 88 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142104.txt b/Eawag/MSBNK-Eawag-EQ01142104.txt new file mode 100644 index 00000000000..6dd35f1a8bd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142104.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01142104 +RECORD_TITLE: Ethyl 3-(N-butylacetamido)propanoate; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11421 +CH$NAME: Ethyl 3-(N-butylacetamido)propanoate +CH$NAME: Ethyl butylacetylaminopropionate +CH$NAME: ethyl 3-[acetyl(butyl)amino]propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H21NO3 +CH$EXACT_MASS: 215.1521 +CH$SMILES: CCCCN(CCC(=O)OCC)C(=O)C +CH$IUPAC: InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3 +CH$LINK: CAS 5334-18-9 +CH$LINK: CHEBI 81991 +CH$LINK: KEGG C18830 +CH$LINK: PUBCHEM CID:104150 +CH$LINK: INCHIKEY VZRKEAFHFMSHCD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 94028 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-241 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.563 min +MS$FOCUSED_ION: BASE_PEAK 216.1592 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.1594 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-000i-9100000000-1dc6fe5122401b5adddb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.12 + 57.07 C4H9+ 1 57.0699 1.47 + 61.0285 C2H5O2+ 1 61.0284 1.34 + 73.0284 C3H5O2+ 1 73.0284 -0.72 + 86.0964 C5H12N+ 1 86.0964 -0.66 + 116.1068 C6H14NO+ 1 116.107 -1.28 + 128.1069 C7H14NO+ 1 128.107 -1 + 170.1176 C9H16NO2+ 1 170.1176 0.12 + 174.1487 C9H20NO2+ 1 174.1489 -0.87 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 55.0178 6133858 6 + 57.07 7527898.5 8 + 61.0285 4545740.5 4 + 73.0284 7488096.5 8 + 86.0964 921625856 999 + 116.1068 5140590 5 + 128.1069 114340880 123 + 170.1176 16297549 17 + 174.1487 15329049 16 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142105.txt b/Eawag/MSBNK-Eawag-EQ01142105.txt new file mode 100644 index 00000000000..5146f90a99b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142105.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01142105 +RECORD_TITLE: Ethyl 3-(N-butylacetamido)propanoate; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11421 +CH$NAME: Ethyl 3-(N-butylacetamido)propanoate +CH$NAME: Ethyl butylacetylaminopropionate +CH$NAME: ethyl 3-[acetyl(butyl)amino]propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H21NO3 +CH$EXACT_MASS: 215.1521 +CH$SMILES: CCCCN(CCC(=O)OCC)C(=O)C +CH$IUPAC: InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3 +CH$LINK: CAS 5334-18-9 +CH$LINK: CHEBI 81991 +CH$LINK: KEGG C18830 +CH$LINK: PUBCHEM CID:104150 +CH$LINK: INCHIKEY VZRKEAFHFMSHCD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 94028 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-241 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.563 min +MS$FOCUSED_ION: BASE_PEAK 216.1592 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.1594 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-000i-9000000000-a14f97b78541a2b61e6a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.018 C3H3O+ 1 55.0178 2.03 + 57.0698 C4H9+ 1 57.0699 -1.07 + 60.0444 C2H6NO+ 1 60.0444 0.17 + 61.0284 C2H5O2+ 1 61.0284 -0.22 + 72.0443 C3H6NO+ 1 72.0444 -0.65 + 73.0282 C3H5O2+ 1 73.0284 -2.6 + 86.0964 C5H12N+ 1 86.0964 0.05 + 116.1072 C6H14NO+ 1 116.107 1.42 + 128.1068 C7H14NO+ 1 128.107 -1.35 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 55.018 12481083 20 + 57.0698 31172030 50 + 60.0444 5509006 8 + 61.0284 5951156.5 9 + 72.0443 4569981.5 7 + 73.0282 11211419 18 + 86.0964 618656960 999 + 116.1072 8068643.5 13 + 128.1068 21536528 34 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142106.txt b/Eawag/MSBNK-Eawag-EQ01142106.txt new file mode 100644 index 00000000000..85844354070 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142106.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ01142106 +RECORD_TITLE: Ethyl 3-(N-butylacetamido)propanoate; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11421 +CH$NAME: Ethyl 3-(N-butylacetamido)propanoate +CH$NAME: Ethyl butylacetylaminopropionate +CH$NAME: ethyl 3-[acetyl(butyl)amino]propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H21NO3 +CH$EXACT_MASS: 215.1521 +CH$SMILES: CCCCN(CCC(=O)OCC)C(=O)C +CH$IUPAC: InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3 +CH$LINK: CAS 5334-18-9 +CH$LINK: CHEBI 81991 +CH$LINK: KEGG C18830 +CH$LINK: PUBCHEM CID:104150 +CH$LINK: INCHIKEY VZRKEAFHFMSHCD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 94028 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-241 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.563 min +MS$FOCUSED_ION: BASE_PEAK 216.1592 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.1594 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-000i-9000000000-adf2cd8f271bb29f1788 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 0.57 + 57.0699 C4H9+ 1 57.0699 0.2 + 60.0446 C2H6NO+ 1 60.0444 3.35 + 61.0285 C2H5O2+ 1 61.0284 1.09 + 72.0446 C3H6NO+ 1 72.0444 2.74 + 73.0284 C3H5O2+ 1 73.0284 0.43 + 86.0964 C5H12N+ 1 86.0964 0.14 + 116.1069 C6H14NO+ 1 116.107 -1.01 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 55.0179 22383596 71 + 57.0699 79702472 255 + 60.0446 5414312.5 17 + 61.0285 4692409 15 + 72.0446 6526042 20 + 73.0284 15359946 49 + 86.0964 311500384 999 + 116.1069 4628231.5 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142107.txt b/Eawag/MSBNK-Eawag-EQ01142107.txt new file mode 100644 index 00000000000..61e1199c2d6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142107.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01142107 +RECORD_TITLE: Ethyl 3-(N-butylacetamido)propanoate; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11421 +CH$NAME: Ethyl 3-(N-butylacetamido)propanoate +CH$NAME: Ethyl butylacetylaminopropionate +CH$NAME: ethyl 3-[acetyl(butyl)amino]propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H21NO3 +CH$EXACT_MASS: 215.1521 +CH$SMILES: CCCCN(CCC(=O)OCC)C(=O)C +CH$IUPAC: InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3 +CH$LINK: CAS 5334-18-9 +CH$LINK: CHEBI 81991 +CH$LINK: KEGG C18830 +CH$LINK: PUBCHEM CID:104150 +CH$LINK: INCHIKEY VZRKEAFHFMSHCD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 94028 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-241 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.563 min +MS$FOCUSED_ION: BASE_PEAK 216.1592 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.1594 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0a4i-9000000000-b6fe714a4094965053d0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 0.5 + 57.0699 C4H9+ 1 57.0699 0.13 + 60.0445 C2H6NO+ 1 60.0444 1.69 + 72.0444 C3H6NO+ 1 72.0444 0.62 + 73.0285 C3H5O2+ 1 73.0284 1.37 + 86.0964 C5H12N+ 1 86.0964 -0.13 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 55.0179 25187902 229 + 57.0699 109826488 999 + 60.0445 3071418.8 27 + 72.0444 3873216.5 35 + 73.0285 11060591 100 + 86.0964 36101696 328 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142108.txt b/Eawag/MSBNK-Eawag-EQ01142108.txt new file mode 100644 index 00000000000..e6787cdf665 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142108.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01142108 +RECORD_TITLE: Ethyl 3-(N-butylacetamido)propanoate; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11421 +CH$NAME: Ethyl 3-(N-butylacetamido)propanoate +CH$NAME: Ethyl butylacetylaminopropionate +CH$NAME: ethyl 3-[acetyl(butyl)amino]propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H21NO3 +CH$EXACT_MASS: 215.1521 +CH$SMILES: CCCCN(CCC(=O)OCC)C(=O)C +CH$IUPAC: InChI=1S/C11H21NO3/c1-4-6-8-12(10(3)13)9-7-11(14)15-5-2/h4-9H2,1-3H3 +CH$LINK: CAS 5334-18-9 +CH$LINK: CHEBI 81991 +CH$LINK: KEGG C18830 +CH$LINK: PUBCHEM CID:104150 +CH$LINK: INCHIKEY VZRKEAFHFMSHCD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 94028 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-241 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.563 min +MS$FOCUSED_ION: BASE_PEAK 216.1592 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.1594 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0a4i-9000000000-358d004925fb8e6c5541 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 1.06 + 57.0699 C4H9+ 1 57.0699 0.6 + 73.0285 C3H5O2+ 1 73.0284 1.27 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 55.0179 20996722 381 + 57.0699 54919344 999 + 73.0285 3880715.2 70 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142201.txt b/Eawag/MSBNK-Eawag-EQ01142201.txt new file mode 100644 index 00000000000..50a96ffc9a0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142201.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01142201 +RECORD_TITLE: N-Acetylcaprolactam; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11422 +CH$NAME: N-Acetylcaprolactam +CH$NAME: 1-acetylazepan-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H13NO2 +CH$EXACT_MASS: 155.0946 +CH$SMILES: CC(=O)N1CCCCCC1=O +CH$IUPAC: InChI=1S/C8H13NO2/c1-7(10)9-6-4-2-3-5-8(9)11/h2-6H2,1H3 +CH$LINK: CAS 1888-91-1 +CH$LINK: CHEBI 182373 +CH$LINK: PUBCHEM CID:15904 +CH$LINK: INCHIKEY QISSLHPKTCLLDL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15115 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-180 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.594 min +MS$FOCUSED_ION: BASE_PEAK 156.1019 +MS$FOCUSED_ION: PRECURSOR_M/Z 156.1019 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0bt9-0900000000-4853d3c763c7aebc822d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.0808 C6H10N+ 1 96.0808 0.47 + 114.0913 C6H12NO+ 1 114.0913 -0.74 + 156.1018 C8H14NO2+ 1 156.1019 -0.59 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 96.0808 8638785 22 + 114.0913 242014288 631 + 156.1018 382628832 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142202.txt b/Eawag/MSBNK-Eawag-EQ01142202.txt new file mode 100644 index 00000000000..6e17f20e946 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142202.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01142202 +RECORD_TITLE: N-Acetylcaprolactam; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11422 +CH$NAME: N-Acetylcaprolactam +CH$NAME: 1-acetylazepan-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H13NO2 +CH$EXACT_MASS: 155.0946 +CH$SMILES: CC(=O)N1CCCCCC1=O +CH$IUPAC: InChI=1S/C8H13NO2/c1-7(10)9-6-4-2-3-5-8(9)11/h2-6H2,1H3 +CH$LINK: CAS 1888-91-1 +CH$LINK: CHEBI 182373 +CH$LINK: PUBCHEM CID:15904 +CH$LINK: INCHIKEY QISSLHPKTCLLDL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15115 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-180 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.594 min +MS$FOCUSED_ION: BASE_PEAK 156.1019 +MS$FOCUSED_ION: PRECURSOR_M/Z 156.1019 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-03di-0900000000-e331f333b92256e87945 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.0807 C6H10N+ 1 96.0808 -0.95 + 114.0912 C6H12NO+ 1 114.0913 -1.27 + 156.1018 C8H14NO2+ 1 156.1019 -0.79 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 96.0807 11697447 22 + 114.0912 515500864 999 + 156.1018 104292656 202 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142203.txt b/Eawag/MSBNK-Eawag-EQ01142203.txt new file mode 100644 index 00000000000..f5fb553306f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142203.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01142203 +RECORD_TITLE: N-Acetylcaprolactam; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11422 +CH$NAME: N-Acetylcaprolactam +CH$NAME: 1-acetylazepan-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H13NO2 +CH$EXACT_MASS: 155.0946 +CH$SMILES: CC(=O)N1CCCCCC1=O +CH$IUPAC: InChI=1S/C8H13NO2/c1-7(10)9-6-4-2-3-5-8(9)11/h2-6H2,1H3 +CH$LINK: CAS 1888-91-1 +CH$LINK: CHEBI 182373 +CH$LINK: PUBCHEM CID:15904 +CH$LINK: INCHIKEY QISSLHPKTCLLDL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15115 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-180 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.594 min +MS$FOCUSED_ION: BASE_PEAK 156.1019 +MS$FOCUSED_ION: PRECURSOR_M/Z 156.1019 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-03di-0900000000-42091528e4c3fec4a463 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0178 C2H3O+ 1 43.0178 -1.88 + 69.0698 C5H9+ 1 69.0699 -0.8 + 79.0541 C6H7+ 1 79.0542 -2.2 + 96.0807 C6H10N+ 1 96.0808 -0.64 + 114.0912 C6H12NO+ 1 114.0913 -1.14 + 156.1019 C8H14NO2+ 1 156.1019 -0.3 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 43.0178 1888772.6 3 + 69.0698 2169608.8 3 + 79.0541 2028085.9 3 + 96.0807 10998022 19 + 114.0912 553774464 999 + 156.1019 13729647 24 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142204.txt b/Eawag/MSBNK-Eawag-EQ01142204.txt new file mode 100644 index 00000000000..46bb1953bbd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142204.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ01142204 +RECORD_TITLE: N-Acetylcaprolactam; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11422 +CH$NAME: N-Acetylcaprolactam +CH$NAME: 1-acetylazepan-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H13NO2 +CH$EXACT_MASS: 155.0946 +CH$SMILES: CC(=O)N1CCCCCC1=O +CH$IUPAC: InChI=1S/C8H13NO2/c1-7(10)9-6-4-2-3-5-8(9)11/h2-6H2,1H3 +CH$LINK: CAS 1888-91-1 +CH$LINK: CHEBI 182373 +CH$LINK: PUBCHEM CID:15904 +CH$LINK: INCHIKEY QISSLHPKTCLLDL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15115 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-180 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.594 min +MS$FOCUSED_ION: BASE_PEAK 156.1019 +MS$FOCUSED_ION: PRECURSOR_M/Z 156.1019 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-03di-0900000000-1c560f6b8621eb589096 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0178 C2H3O+ 1 43.0178 -1.17 + 43.0541 C3H7+ 1 43.0542 -1.81 + 68.0495 C4H6N+ 1 68.0495 0.17 + 69.0699 C5H9+ 1 69.0699 0.75 + 71.0855 C5H11+ 1 71.0855 -0.45 + 79.0542 C6H7+ 1 79.0542 0.12 + 86.0965 C5H12N+ 1 86.0964 0.67 + 96.0807 C6H10N+ 1 96.0808 -0.32 + 97.0647 C6H9O+ 1 97.0648 -0.49 + 114.0912 C6H12NO+ 1 114.0913 -0.8 + 156.1019 C8H14NO2+ 1 156.1019 -0.01 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 43.0178 4336386.5 8 + 43.0541 501678.9 1 + 68.0495 1590245.1 3 + 69.0699 9825351 19 + 71.0855 1123641.9 2 + 79.0542 9976778 20 + 86.0965 1349125.6 2 + 96.0807 14040092 28 + 97.0647 3032121.5 6 + 114.0912 492739616 999 + 156.1019 1057880.5 2 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142205.txt b/Eawag/MSBNK-Eawag-EQ01142205.txt new file mode 100644 index 00000000000..a9e3f890b3d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142205.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ01142205 +RECORD_TITLE: N-Acetylcaprolactam; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11422 +CH$NAME: N-Acetylcaprolactam +CH$NAME: 1-acetylazepan-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H13NO2 +CH$EXACT_MASS: 155.0946 +CH$SMILES: CC(=O)N1CCCCCC1=O +CH$IUPAC: InChI=1S/C8H13NO2/c1-7(10)9-6-4-2-3-5-8(9)11/h2-6H2,1H3 +CH$LINK: CAS 1888-91-1 +CH$LINK: CHEBI 182373 +CH$LINK: PUBCHEM CID:15904 +CH$LINK: INCHIKEY QISSLHPKTCLLDL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15115 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-180 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.594 min +MS$FOCUSED_ION: BASE_PEAK 156.1019 +MS$FOCUSED_ION: PRECURSOR_M/Z 156.1019 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-03di-2900000000-3946ee957a6b717cfc8b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 0.34 + 43.0178 C2H3O+ 1 43.0178 -0.55 + 43.0542 C3H7+ 1 43.0542 0.31 + 44.013 CH2NO+ 1 44.0131 -0.96 + 46.0288 CH4NO+ 1 46.0287 1.9 + 55.0179 C3H3O+ 1 55.0178 0.43 + 55.0543 C4H7+ 1 55.0542 2.15 + 67.054 C5H7+ 1 67.0542 -2.67 + 68.0494 C4H6N+ 1 68.0495 -0.84 + 69.0699 C5H9+ 1 69.0699 -0.03 + 70.0652 C4H8N+ 1 70.0651 0.5 + 71.0491 C4H7O+ 1 71.0491 0.1 + 71.0856 C5H11+ 1 71.0855 0.84 + 72.0807 C4H10N+ 1 72.0808 -0.87 + 79.0542 C6H7+ 1 79.0542 -0.07 + 86.0965 C5H12N+ 1 86.0964 0.31 + 96.0807 C6H10N+ 1 96.0808 -0.32 + 97.0648 C6H9O+ 1 97.0648 -0.33 + 114.0912 C6H12NO+ 1 114.0913 -0.87 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 41.0386 1757246.8 5 + 43.0178 6544078 19 + 43.0542 2291537.5 7 + 44.013 4706034 14 + 46.0288 791199 2 + 55.0179 2024135.9 6 + 55.0543 3214168.2 9 + 67.054 1994070.9 6 + 68.0494 2159603.2 6 + 69.0699 23422254 71 + 70.0652 729847.1 2 + 71.0491 1170950.1 3 + 71.0856 2337446 7 + 72.0807 1955316.9 5 + 79.0542 24077088 73 + 86.0965 2081448 6 + 96.0807 19709108 60 + 97.0648 6410572 19 + 114.0912 326976640 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142206.txt b/Eawag/MSBNK-Eawag-EQ01142206.txt new file mode 100644 index 00000000000..f9cd08bc0ea --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142206.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Eawag-EQ01142206 +RECORD_TITLE: N-Acetylcaprolactam; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11422 +CH$NAME: N-Acetylcaprolactam +CH$NAME: 1-acetylazepan-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H13NO2 +CH$EXACT_MASS: 155.0946 +CH$SMILES: CC(=O)N1CCCCCC1=O +CH$IUPAC: InChI=1S/C8H13NO2/c1-7(10)9-6-4-2-3-5-8(9)11/h2-6H2,1H3 +CH$LINK: CAS 1888-91-1 +CH$LINK: CHEBI 182373 +CH$LINK: PUBCHEM CID:15904 +CH$LINK: INCHIKEY QISSLHPKTCLLDL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15115 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-180 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.594 min +MS$FOCUSED_ION: BASE_PEAK 156.1019 +MS$FOCUSED_ION: PRECURSOR_M/Z 156.1019 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-03di-7900000000-b38b411da1b925043e03 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 0.34 + 43.0178 C2H3O+ 1 43.0178 -0.11 + 43.0542 C3H7+ 1 43.0542 0.22 + 44.0131 CH2NO+ 1 44.0131 -0.44 + 46.0288 CH4NO+ 1 46.0287 0.57 + 55.0179 C3H3O+ 1 55.0178 1.4 + 55.0542 C4H7+ 1 55.0542 0.21 + 67.0541 C5H7+ 1 67.0542 -2.1 + 68.0495 C4H6N+ 1 68.0495 0.51 + 69.0699 C5H9+ 1 69.0699 -0.03 + 70.0651 C4H8N+ 1 70.0651 -0.59 + 71.049 C4H7O+ 1 71.0491 -1.51 + 71.0855 C5H11+ 1 71.0855 -0.77 + 72.0806 C4H10N+ 1 72.0808 -2.14 + 77.0383 C6H5+ 1 77.0386 -3.76 + 79.0542 C6H7+ 1 79.0542 0.02 + 86.0965 C5H12N+ 1 86.0964 1.29 + 96.0808 C6H10N+ 1 96.0808 0.08 + 97.0648 C6H9O+ 1 97.0648 -0.25 + 114.0913 C6H12NO+ 1 114.0913 -0.54 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 41.0386 4391760.5 23 + 43.0178 9500188 51 + 43.0542 5308534 28 + 44.0131 11615810 63 + 46.0288 1204119.5 6 + 55.0179 5305736 28 + 55.0542 8521056 46 + 67.0541 4401828.5 23 + 68.0495 3949266 21 + 69.0699 33044628 179 + 70.0651 1158033.2 6 + 71.049 1724122 9 + 71.0855 3014651.2 16 + 72.0806 3170114.8 17 + 77.0383 865200.3 4 + 79.0542 34596780 187 + 86.0965 2965924 16 + 96.0808 21375904 116 + 97.0648 6935384 37 + 114.0913 184040656 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142207.txt b/Eawag/MSBNK-Eawag-EQ01142207.txt new file mode 100644 index 00000000000..22d2749dd75 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142207.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Eawag-EQ01142207 +RECORD_TITLE: N-Acetylcaprolactam; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11422 +CH$NAME: N-Acetylcaprolactam +CH$NAME: 1-acetylazepan-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H13NO2 +CH$EXACT_MASS: 155.0946 +CH$SMILES: CC(=O)N1CCCCCC1=O +CH$IUPAC: InChI=1S/C8H13NO2/c1-7(10)9-6-4-2-3-5-8(9)11/h2-6H2,1H3 +CH$LINK: CAS 1888-91-1 +CH$LINK: CHEBI 182373 +CH$LINK: PUBCHEM CID:15904 +CH$LINK: INCHIKEY QISSLHPKTCLLDL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15115 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-180 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.594 min +MS$FOCUSED_ION: BASE_PEAK 156.1019 +MS$FOCUSED_ION: PRECURSOR_M/Z 156.1019 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-06r6-9100000000-8a9cc5c84c9a271db384 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 -0.22 + 42.0338 C2H4N+ 1 42.0338 -1.74 + 43.0178 C2H3O+ 1 43.0178 -0.64 + 43.0542 C3H7+ 1 43.0542 -0.31 + 44.0131 CH2NO+ 1 44.0131 -0.61 + 53.0387 C4H5+ 1 53.0386 2.07 + 54.0338 C3H4N+ 1 54.0338 0.01 + 55.0178 C3H3O+ 1 55.0178 -0.05 + 55.0542 C4H7+ 1 55.0542 -0.28 + 60.0444 C2H6NO+ 1 60.0444 0.81 + 67.0542 C5H7+ 1 67.0542 -0.05 + 68.0496 C4H6N+ 1 68.0495 1.18 + 69.0699 C5H9+ 1 69.0699 0.08 + 70.0651 C4H8N+ 1 70.0651 -0.15 + 71.0492 C4H7O+ 1 71.0491 1.07 + 71.0858 C5H11+ 1 71.0855 3.63 + 72.0809 C4H10N+ 1 72.0808 1.03 + 77.0387 C6H5+ 1 77.0386 0.99 + 79.0542 C6H7+ 1 79.0542 -0.27 + 81.0573 C5H7N+ 1 81.0573 -0.47 + 86.0965 C5H12N+ 1 86.0964 0.67 + 95.0496 C6H7O+ 1 95.0491 4.54 + 96.0807 C6H10N+ 1 96.0808 -0.64 + 97.0649 C6H9O+ 1 97.0648 1.56 + 114.0913 C6H12NO+ 1 114.0913 -0.34 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 41.0386 10656254 351 + 42.0338 1276713.8 42 + 43.0178 13337507 440 + 43.0542 6957262 229 + 44.0131 26005760 858 + 53.0387 1074381.6 35 + 54.0338 512702.8 16 + 55.0178 9731146 321 + 55.0542 21094026 696 + 60.0444 655795.4 21 + 67.0542 4641661 153 + 68.0496 3559131 117 + 69.0699 24245908 800 + 70.0651 1529084.4 50 + 71.0492 1439316 47 + 71.0858 1024214.6 33 + 72.0809 2728883 90 + 77.0387 2375540.5 78 + 79.0542 23175736 765 + 81.0573 1112690.8 36 + 86.0965 1848697.5 61 + 95.0496 1612851.8 53 + 96.0807 10715827 353 + 97.0649 2478760.5 81 + 114.0913 30263868 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142208.txt b/Eawag/MSBNK-Eawag-EQ01142208.txt new file mode 100644 index 00000000000..020a63fe5dd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142208.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Eawag-EQ01142208 +RECORD_TITLE: N-Acetylcaprolactam; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11422 +CH$NAME: N-Acetylcaprolactam +CH$NAME: 1-acetylazepan-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H13NO2 +CH$EXACT_MASS: 155.0946 +CH$SMILES: CC(=O)N1CCCCCC1=O +CH$IUPAC: InChI=1S/C8H13NO2/c1-7(10)9-6-4-2-3-5-8(9)11/h2-6H2,1H3 +CH$LINK: CAS 1888-91-1 +CH$LINK: CHEBI 182373 +CH$LINK: PUBCHEM CID:15904 +CH$LINK: INCHIKEY QISSLHPKTCLLDL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15115 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-180 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.594 min +MS$FOCUSED_ION: BASE_PEAK 156.1019 +MS$FOCUSED_ION: PRECURSOR_M/Z 156.1019 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0006-9000000000-1c40b1ee535dfbbcd0b3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 -0.03 + 42.0338 C2H4N+ 1 42.0338 -1.1 + 43.0178 C2H3O+ 1 43.0178 -0.29 + 43.0542 C3H7+ 1 43.0542 -0.93 + 44.0131 CH2NO+ 1 44.0131 -0.18 + 53.0385 C4H5+ 1 53.0386 -2.03 + 54.0339 C3H4N+ 1 54.0338 1.77 + 55.0178 C3H3O+ 1 55.0178 -0.05 + 55.0542 C4H7+ 1 55.0542 0.07 + 56.0495 C3H6N+ 1 56.0495 1.2 + 67.0541 C5H7+ 1 67.0542 -1.87 + 68.0495 C4H6N+ 1 68.0495 0.51 + 69.0699 C5H9+ 1 69.0699 0.19 + 70.0653 C4H8N+ 1 70.0651 2.14 + 77.0386 C6H5+ 1 77.0386 0.8 + 79.0543 C6H7+ 1 79.0542 0.41 + 95.0493 C6H7O+ 1 95.0491 1.89 + 96.0805 C6H10N+ 1 96.0808 -2.78 + 114.0912 C6H12NO+ 1 114.0913 -1.34 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 41.0386 11484991 351 + 42.0338 1054368.1 32 + 43.0178 17066934 522 + 43.0542 3809315.8 116 + 44.0131 32615958 999 + 53.0385 2326061.2 71 + 54.0339 535914.3 16 + 55.0178 8310305.5 254 + 55.0542 19726078 604 + 56.0495 570970 17 + 67.0541 2256284.8 69 + 68.0495 1855136.8 56 + 69.0699 8661207 265 + 70.0653 731361.5 22 + 77.0386 2745451 84 + 79.0543 7580678.5 232 + 95.0493 1689266.2 51 + 96.0805 2078673.1 63 + 114.0912 2752187.2 84 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142209.txt b/Eawag/MSBNK-Eawag-EQ01142209.txt new file mode 100644 index 00000000000..22eef5af7ac --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142209.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Eawag-EQ01142209 +RECORD_TITLE: N-Acetylcaprolactam; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11422 +CH$NAME: N-Acetylcaprolactam +CH$NAME: 1-acetylazepan-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H13NO2 +CH$EXACT_MASS: 155.0946 +CH$SMILES: CC(=O)N1CCCCCC1=O +CH$IUPAC: InChI=1S/C8H13NO2/c1-7(10)9-6-4-2-3-5-8(9)11/h2-6H2,1H3 +CH$LINK: CAS 1888-91-1 +CH$LINK: CHEBI 182373 +CH$LINK: PUBCHEM CID:15904 +CH$LINK: INCHIKEY QISSLHPKTCLLDL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15115 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-180 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.594 min +MS$FOCUSED_ION: BASE_PEAK 156.1019 +MS$FOCUSED_ION: PRECURSOR_M/Z 156.1019 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0006-9000000000-a0d3e4206b6ef271cb55 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 -0.59 + 42.0339 C2H4N+ 1 42.0338 1.35 + 43.0178 C2H3O+ 1 43.0178 -0.2 + 43.0543 C3H7+ 1 43.0542 0.67 + 44.0131 CH2NO+ 1 44.0131 -0.35 + 53.0386 C4H5+ 1 53.0386 0.49 + 55.0179 C3H3O+ 1 55.0178 0.29 + 55.0542 C4H7+ 1 55.0542 -0.62 + 67.0543 C5H7+ 1 67.0542 1.77 + 69.07 C5H9+ 1 69.0699 1.41 + 77.0386 C6H5+ 1 77.0386 -0.09 + 79.0543 C6H7+ 1 79.0542 1.37 + 95.0492 C6H7O+ 1 95.0491 0.21 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 41.0386 2812899.5 103 + 42.0339 763005.7 28 + 43.0178 16247178 596 + 43.0543 1141181.9 41 + 44.0131 27199014 999 + 53.0386 2267005.2 83 + 55.0179 5195142.5 190 + 55.0542 11911231 437 + 67.0543 1223244.8 44 + 69.07 1398090.1 51 + 77.0386 1852050.2 68 + 79.0543 1579593.4 58 + 95.0492 1706965.9 62 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142401.txt b/Eawag/MSBNK-Eawag-EQ01142401.txt new file mode 100644 index 00000000000..d6f9c02b5f8 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142401.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01142401 +RECORD_TITLE: 2-Butyl-1-2-benzisothiazolin-3-one; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11424 +CH$NAME: 2-Butyl-1-2-benzisothiazolin-3-one +CH$NAME: 1,2-Benzisothiazol-3(2H)-one, 2-butyl- +CH$NAME: 2-butyl-1,2-benzothiazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13NOS +CH$EXACT_MASS: 207.0718 +CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 +CH$LINK: CAS 4299-07-4 +CH$LINK: PUBCHEM CID:9837171 +CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8012892 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-233 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.954 min +MS$FOCUSED_ION: BASE_PEAK 208.0789 +MS$FOCUSED_ION: PRECURSOR_M/Z 208.0791 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0a4i-0090000000-c55fac68748425438df3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 152.0164 C7H6NOS+ 1 152.0165 -0.25 + 208.079 C11H14NOS+ 1 208.0791 -0.38 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 152.0164 58305092 32 + 208.079 1775131136 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142402.txt b/Eawag/MSBNK-Eawag-EQ01142402.txt new file mode 100644 index 00000000000..6c07523223d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142402.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01142402 +RECORD_TITLE: 2-Butyl-1-2-benzisothiazolin-3-one; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11424 +CH$NAME: 2-Butyl-1-2-benzisothiazolin-3-one +CH$NAME: 1,2-Benzisothiazol-3(2H)-one, 2-butyl- +CH$NAME: 2-butyl-1,2-benzothiazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13NOS +CH$EXACT_MASS: 207.0718 +CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 +CH$LINK: CAS 4299-07-4 +CH$LINK: PUBCHEM CID:9837171 +CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8012892 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-233 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.954 min +MS$FOCUSED_ION: BASE_PEAK 208.0789 +MS$FOCUSED_ION: PRECURSOR_M/Z 208.0791 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0pb9-0590000000-7f06a174546162f6b45f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.13 + 152.0164 C7H6NOS+ 1 152.0165 -0.15 + 208.0791 C11H14NOS+ 1 208.0791 -0.02 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.0699 55208728 53 + 152.0164 651695808 626 + 208.0791 1039492224 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142403.txt b/Eawag/MSBNK-Eawag-EQ01142403.txt new file mode 100644 index 00000000000..3bac9a115f3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142403.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01142403 +RECORD_TITLE: 2-Butyl-1-2-benzisothiazolin-3-one; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11424 +CH$NAME: 2-Butyl-1-2-benzisothiazolin-3-one +CH$NAME: 1,2-Benzisothiazol-3(2H)-one, 2-butyl- +CH$NAME: 2-butyl-1,2-benzothiazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13NOS +CH$EXACT_MASS: 207.0718 +CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 +CH$LINK: CAS 4299-07-4 +CH$LINK: PUBCHEM CID:9837171 +CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8012892 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-233 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.954 min +MS$FOCUSED_ION: BASE_PEAK 208.0789 +MS$FOCUSED_ION: PRECURSOR_M/Z 208.0791 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0udi-1910000000-8da02532e899e1a9038a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0 + 152.0164 C7H6NOS+ 1 152.0165 -0.25 + 208.0792 C11H14NOS+ 1 208.0791 0.5 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.0699 165322128 159 + 152.0164 1032866112 999 + 208.0792 192578848 186 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142404.txt b/Eawag/MSBNK-Eawag-EQ01142404.txt new file mode 100644 index 00000000000..5e67add3e25 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142404.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Eawag-EQ01142404 +RECORD_TITLE: 2-Butyl-1-2-benzisothiazolin-3-one; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11424 +CH$NAME: 2-Butyl-1-2-benzisothiazolin-3-one +CH$NAME: 1,2-Benzisothiazol-3(2H)-one, 2-butyl- +CH$NAME: 2-butyl-1,2-benzothiazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13NOS +CH$EXACT_MASS: 207.0718 +CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 +CH$LINK: CAS 4299-07-4 +CH$LINK: PUBCHEM CID:9837171 +CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8012892 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-233 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.954 min +MS$FOCUSED_ION: BASE_PEAK 208.0789 +MS$FOCUSED_ION: PRECURSOR_M/Z 208.0791 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0udi-1900000000-94472a79338925ceb667 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.13 + 105.0334 C7H5O+ 1 105.0335 -0.47 + 109.0105 C6H5S+ 1 109.0106 -0.97 + 134.006 C7H4NS+ 1 134.0059 0.61 + 152.0164 C7H6NOS+ 1 152.0165 -0.46 + 208.0795 C11H14NOS+ 1 208.0791 2.18 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 57.0699 152620688 177 + 105.0334 6814873.5 7 + 109.0105 33548058 39 + 134.006 7534844.5 8 + 152.0164 858991296 999 + 208.0795 15219067 17 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142405.txt b/Eawag/MSBNK-Eawag-EQ01142405.txt new file mode 100644 index 00000000000..d35eabf87e2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142405.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01142405 +RECORD_TITLE: 2-Butyl-1-2-benzisothiazolin-3-one; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11424 +CH$NAME: 2-Butyl-1-2-benzisothiazolin-3-one +CH$NAME: 1,2-Benzisothiazol-3(2H)-one, 2-butyl- +CH$NAME: 2-butyl-1,2-benzothiazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13NOS +CH$EXACT_MASS: 207.0718 +CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 +CH$LINK: CAS 4299-07-4 +CH$LINK: PUBCHEM CID:9837171 +CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8012892 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-233 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.954 min +MS$FOCUSED_ION: BASE_PEAK 208.0789 +MS$FOCUSED_ION: PRECURSOR_M/Z 208.0791 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0udi-1900000000-204d8f89e7d225611dcf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.27 + 80.0494 C5H6N+ 1 80.0495 -0.44 + 105.0336 C7H5O+ 1 105.0335 1.5 + 109.0106 C6H5S+ 1 109.0106 -0.27 + 124.0217 C6H6NS+ 1 124.0215 0.99 + 134.0058 C7H4NS+ 1 134.0059 -0.64 + 152.0164 C7H6NOS+ 1 152.0165 -0.56 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 57.0699 99902344 168 + 80.0494 5974171.5 10 + 105.0336 25059138 42 + 109.0106 96107352 162 + 124.0217 2862300 4 + 134.0058 34017420 57 + 152.0164 592616320 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142406.txt b/Eawag/MSBNK-Eawag-EQ01142406.txt new file mode 100644 index 00000000000..5be4b41fedd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142406.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ01142406 +RECORD_TITLE: 2-Butyl-1-2-benzisothiazolin-3-one; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11424 +CH$NAME: 2-Butyl-1-2-benzisothiazolin-3-one +CH$NAME: 1,2-Benzisothiazol-3(2H)-one, 2-butyl- +CH$NAME: 2-butyl-1,2-benzothiazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13NOS +CH$EXACT_MASS: 207.0718 +CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 +CH$LINK: CAS 4299-07-4 +CH$LINK: PUBCHEM CID:9837171 +CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8012892 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-233 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.954 min +MS$FOCUSED_ION: BASE_PEAK 208.0789 +MS$FOCUSED_ION: PRECURSOR_M/Z 208.0791 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0zfr-1900000000-835fdf542bce4be603bb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.2 + 80.0495 C5H6N+ 1 80.0495 0.32 + 90.0337 C6H4N+ 1 90.0338 -1.29 + 105.0335 C7H5O+ 1 105.0335 -0.17 + 109.0106 C6H5S+ 1 109.0106 -0.2 + 124.0219 C6H6NS+ 1 124.0215 2.59 + 134.0059 C7H4NS+ 1 134.0059 -0.3 + 152.0164 C7H6NOS+ 1 152.0165 -0.25 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 57.0699 52514936 160 + 80.0495 19251584 58 + 90.0337 6632455 20 + 105.0335 53854560 165 + 109.0106 140972512 431 + 124.0219 4366449.5 13 + 134.0059 74364272 227 + 152.0164 326059744 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142407.txt b/Eawag/MSBNK-Eawag-EQ01142407.txt new file mode 100644 index 00000000000..9cc148a271c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142407.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ01142407 +RECORD_TITLE: 2-Butyl-1-2-benzisothiazolin-3-one; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11424 +CH$NAME: 2-Butyl-1-2-benzisothiazolin-3-one +CH$NAME: 1,2-Benzisothiazol-3(2H)-one, 2-butyl- +CH$NAME: 2-butyl-1,2-benzothiazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13NOS +CH$EXACT_MASS: 207.0718 +CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 +CH$LINK: CAS 4299-07-4 +CH$LINK: PUBCHEM CID:9837171 +CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8012892 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-233 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.954 min +MS$FOCUSED_ION: BASE_PEAK 208.0789 +MS$FOCUSED_ION: PRECURSOR_M/Z 208.0791 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0a59-5900000000-6e0f9d0703fda86965f7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.2 + 57.0699 C4H9+ 1 57.0699 0.2 + 63.0229 C5H3+ 1 63.0229 -0.13 + 65.0386 C5H5+ 1 65.0386 -0.09 + 77.0386 C6H5+ 1 77.0386 -0.29 + 80.0495 C5H6N+ 1 80.0495 -0.16 + 90.0338 C6H4N+ 1 90.0338 0.07 + 95.0491 C6H7O+ 1 95.0491 -0.19 + 97.0107 C5H5S+ 1 97.0106 0.59 + 105.0336 C7H5O+ 1 105.0335 0.7 + 106.9955 C6H3S+ 1 106.995 4.59 + 109.0107 C6H5S+ 1 109.0106 0.08 + 134.0057 C7H4NS+ 1 134.0059 -1.21 + 152.0165 C7H6NOS+ 1 152.0165 -0.05 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 53.0386 8600338 89 + 57.0699 9429896 98 + 63.0229 9696183 100 + 65.0386 21962316 228 + 77.0386 20986542 218 + 80.0495 34665800 360 + 90.0338 43909068 456 + 95.0491 13385215 139 + 97.0107 3550325 36 + 105.0336 55014940 572 + 106.9955 11185300 116 + 109.0107 95993152 999 + 134.0057 84497816 879 + 152.0165 50652852 527 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142408.txt b/Eawag/MSBNK-Eawag-EQ01142408.txt new file mode 100644 index 00000000000..9cbf1bf0ef0 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142408.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ01142408 +RECORD_TITLE: 2-Butyl-1-2-benzisothiazolin-3-one; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11424 +CH$NAME: 2-Butyl-1-2-benzisothiazolin-3-one +CH$NAME: 1,2-Benzisothiazol-3(2H)-one, 2-butyl- +CH$NAME: 2-butyl-1,2-benzothiazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13NOS +CH$EXACT_MASS: 207.0718 +CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 +CH$LINK: CAS 4299-07-4 +CH$LINK: PUBCHEM CID:9837171 +CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8012892 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-233 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.954 min +MS$FOCUSED_ION: BASE_PEAK 208.0789 +MS$FOCUSED_ION: PRECURSOR_M/Z 208.0791 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0cec-9400000000-f9fd12a9b3af8da1cc86 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0231 C4H3+ 1 51.0229 3.87 + 53.0386 C4H5+ 1 53.0386 1.28 + 63.0229 C5H3+ 1 63.0229 -0.97 + 64.0182 C4H2N+ 1 64.0182 1.07 + 65.0386 C5H5+ 1 65.0386 0.14 + 68.9795 C3HS+ 1 68.9793 1.83 + 77.0386 C6H5+ 1 77.0386 -0.09 + 80.0495 C5H6N+ 1 80.0495 0.32 + 90.0338 C6H4N+ 1 90.0338 0.15 + 95.0492 C6H7O+ 1 95.0491 0.29 + 105.0338 C7H5O+ 1 105.0335 2.88 + 106.9946 C6H3S+ 1 106.995 -3.97 + 108.0029 C6H4S+ 1 108.0028 0.51 + 109.0106 C6H5S+ 1 109.0106 -0.34 + 134.0058 C7H4NS+ 1 134.0059 -0.42 + 152.0172 C7H6NOS+ 1 152.0165 4.56 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 51.0231 3323986 64 + 53.0386 12865003 250 + 63.0229 29442564 573 + 64.0182 4763193.5 92 + 65.0386 30666590 597 + 68.9795 7362737.5 143 + 77.0386 27700500 539 + 80.0495 29505506 574 + 90.0338 51282900 999 + 95.0492 16953598 330 + 105.0338 18675764 363 + 106.9946 12923982 251 + 108.0029 7043300.5 137 + 109.0106 26010052 506 + 134.0058 26611232 518 + 152.0172 4843057.5 94 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142409.txt b/Eawag/MSBNK-Eawag-EQ01142409.txt new file mode 100644 index 00000000000..f344773eaab --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142409.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ01142409 +RECORD_TITLE: 2-Butyl-1-2-benzisothiazolin-3-one; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11424 +CH$NAME: 2-Butyl-1-2-benzisothiazolin-3-one +CH$NAME: 1,2-Benzisothiazol-3(2H)-one, 2-butyl- +CH$NAME: 2-butyl-1,2-benzothiazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13NOS +CH$EXACT_MASS: 207.0718 +CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 +CH$LINK: CAS 4299-07-4 +CH$LINK: PUBCHEM CID:9837171 +CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8012892 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-233 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.954 min +MS$FOCUSED_ION: BASE_PEAK 208.0789 +MS$FOCUSED_ION: PRECURSOR_M/Z 208.0791 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0j4l-9000000000-e0ae861efec6152bf46b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0231 C4H3+ 1 51.0229 2.45 + 53.0386 C4H5+ 1 53.0386 -0.37 + 63.0229 C5H3+ 1 63.0229 -0.43 + 64.0182 C4H2N+ 1 64.0182 0.35 + 65.0386 C5H5+ 1 65.0386 0.14 + 68.9793 C3HS+ 1 68.9793 -0.05 + 77.0386 C6H5+ 1 77.0386 0.4 + 80.0494 C5H6N+ 1 80.0495 -1.21 + 90.0338 C6H4N+ 1 90.0338 -0.78 + 95.0493 C6H7O+ 1 95.0491 1.57 + 106.9952 C6H3S+ 1 106.995 2.24 + 108.0027 C6H4S+ 1 108.0028 -0.76 + 109.0109 C6H5S+ 1 109.0106 2.53 + 134.0057 C7H4NS+ 1 134.0059 -1.55 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 51.0231 11925859 276 + 53.0386 20182660 467 + 63.0229 43123028 999 + 64.0182 14901972 345 + 65.0386 34129256 790 + 68.9793 14438149 334 + 77.0386 24803020 574 + 80.0494 15912374 368 + 90.0338 31649636 733 + 95.0493 18744248 434 + 106.9952 5266949.5 122 + 108.0027 3279045 75 + 109.0109 6788590 157 + 134.0057 3750343.2 86 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142501.txt b/Eawag/MSBNK-Eawag-EQ01142501.txt new file mode 100644 index 00000000000..e9278a9ce7b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142501.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-Eawag-EQ01142501 +RECORD_TITLE: Pyrithione; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11425 +CH$NAME: Pyrithione +CH$NAME: 1-hydroxypyridine-2-thione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H5NOS +CH$EXACT_MASS: 127.0092 +CH$SMILES: C1=CC(=S)N(C=C1)O +CH$IUPAC: InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H +CH$LINK: CAS 1121-30-8 +CH$LINK: CHEBI 36578 +CH$LINK: PUBCHEM CID:1570 +CH$LINK: INCHIKEY YBBJKCMMCRQZMA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1514 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-152 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.993 min +MS$FOCUSED_ION: BASE_PEAK 128.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 128.0165 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-0900000000-63a6d5106ff0b63e8513 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 110.0059 C5H4NS+ 1 110.0059 -0.18 + 128.0164 C5H6NOS+ 1 128.0165 -0.53 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 110.0059 347778.6 1 + 128.0164 225072144 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142502.txt b/Eawag/MSBNK-Eawag-EQ01142502.txt new file mode 100644 index 00000000000..78ddd95cf84 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142502.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Eawag-EQ01142502 +RECORD_TITLE: Pyrithione; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11425 +CH$NAME: Pyrithione +CH$NAME: 1-hydroxypyridine-2-thione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H5NOS +CH$EXACT_MASS: 127.0092 +CH$SMILES: C1=CC(=S)N(C=C1)O +CH$IUPAC: InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H +CH$LINK: CAS 1121-30-8 +CH$LINK: CHEBI 36578 +CH$LINK: PUBCHEM CID:1570 +CH$LINK: INCHIKEY YBBJKCMMCRQZMA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1514 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-152 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.993 min +MS$FOCUSED_ION: BASE_PEAK 128.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 128.0165 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-0900000000-54683248249c5a81e602 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 110.0059 C5H4NS+ 1 110.0059 0.17 + 111.014 C5H5NS+ 1 111.0137 2.77 + 128.0164 C5H6NOS+ 1 128.0165 -0.41 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 110.0059 4527374.5 21 + 111.014 1043582.9 5 + 128.0164 206635104 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142503.txt b/Eawag/MSBNK-Eawag-EQ01142503.txt new file mode 100644 index 00000000000..6e8a70e3def --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142503.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Eawag-EQ01142503 +RECORD_TITLE: Pyrithione; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11425 +CH$NAME: Pyrithione +CH$NAME: 1-hydroxypyridine-2-thione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H5NOS +CH$EXACT_MASS: 127.0092 +CH$SMILES: C1=CC(=S)N(C=C1)O +CH$IUPAC: InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H +CH$LINK: CAS 1121-30-8 +CH$LINK: CHEBI 36578 +CH$LINK: PUBCHEM CID:1570 +CH$LINK: INCHIKEY YBBJKCMMCRQZMA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1514 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-152 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.993 min +MS$FOCUSED_ION: BASE_PEAK 128.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 128.0165 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-0900000000-5f59d92f8c936ccd76e5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0418 C4H5N+ 1 67.0417 2.95 + 82.9952 C4H3S+ 1 82.995 1.89 + 110.0059 C5H4NS+ 1 110.0059 -0.04 + 111.0137 C5H5NS+ 1 111.0137 0.16 + 128.0164 C5H6NOS+ 1 128.0165 -0.41 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 67.0418 330061.2 2 + 82.9952 2276156.2 13 + 110.0059 22983034 141 + 111.0137 7748412 47 + 128.0164 162553696 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142504.txt b/Eawag/MSBNK-Eawag-EQ01142504.txt new file mode 100644 index 00000000000..a3ef1e7a221 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142504.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Eawag-EQ01142504 +RECORD_TITLE: Pyrithione; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11425 +CH$NAME: Pyrithione +CH$NAME: 1-hydroxypyridine-2-thione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H5NOS +CH$EXACT_MASS: 127.0092 +CH$SMILES: C1=CC(=S)N(C=C1)O +CH$IUPAC: InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H +CH$LINK: CAS 1121-30-8 +CH$LINK: CHEBI 36578 +CH$LINK: PUBCHEM CID:1570 +CH$LINK: INCHIKEY YBBJKCMMCRQZMA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1514 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-152 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.993 min +MS$FOCUSED_ION: BASE_PEAK 128.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 128.0165 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-01t9-0900000000-60af3770b7857dee0f43 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0416 C4H5N+ 1 67.0417 -0.47 + 68.9794 C3HS+ 1 68.9793 0.73 + 82.995 C4H3S+ 1 82.995 -0.13 + 96.0445 C5H6NO+ 1 96.0444 1.6 + 110.0058 C5H4NS+ 1 110.0059 -0.67 + 111.0137 C5H5NS+ 1 111.0137 -0.39 + 128.0164 C5H6NOS+ 1 128.0165 -0.77 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 67.0416 3035346.2 31 + 68.9794 345645.6 3 + 82.995 9927656 101 + 96.0445 194239.4 1 + 110.0058 42732896 436 + 111.0137 21938428 224 + 128.0164 97734400 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142505.txt b/Eawag/MSBNK-Eawag-EQ01142505.txt new file mode 100644 index 00000000000..78b30190d85 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142505.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01142505 +RECORD_TITLE: Pyrithione; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11425 +CH$NAME: Pyrithione +CH$NAME: 1-hydroxypyridine-2-thione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H5NOS +CH$EXACT_MASS: 127.0092 +CH$SMILES: C1=CC(=S)N(C=C1)O +CH$IUPAC: InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H +CH$LINK: CAS 1121-30-8 +CH$LINK: CHEBI 36578 +CH$LINK: PUBCHEM CID:1570 +CH$LINK: INCHIKEY YBBJKCMMCRQZMA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1514 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-152 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.993 min +MS$FOCUSED_ION: BASE_PEAK 128.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 128.0165 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-03fr-2900000000-79ea1ee013b0fdfc0f1b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.0341 C4H4N+ 1 66.0338 3.72 + 67.0417 C4H5N+ 1 67.0417 0.22 + 68.9794 C3HS+ 1 68.9793 1.17 + 78.0341 C5H4N+ 1 78.0338 3.51 + 82.995 C4H3S+ 1 82.995 0.24 + 83.9904 C3H2NS+ 1 83.9902 1.87 + 96.0446 C5H6NO+ 1 96.0444 2.39 + 110.0059 C5H4NS+ 1 110.0059 -0.25 + 111.0137 C5H5NS+ 1 111.0137 -0.25 + 128.0164 C5H6NOS+ 1 128.0165 -0.29 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 66.0341 327651.8 6 + 67.0417 12499922 262 + 68.9794 1275920.4 26 + 78.0341 665913.4 13 + 82.995 20892154 438 + 83.9904 228494.3 4 + 96.0446 692178.5 14 + 110.0059 44095172 926 + 111.0137 30145846 633 + 128.0164 47543556 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142506.txt b/Eawag/MSBNK-Eawag-EQ01142506.txt new file mode 100644 index 00000000000..c5d7f5a83c7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142506.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ01142506 +RECORD_TITLE: Pyrithione; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11425 +CH$NAME: Pyrithione +CH$NAME: 1-hydroxypyridine-2-thione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H5NOS +CH$EXACT_MASS: 127.0092 +CH$SMILES: C1=CC(=S)N(C=C1)O +CH$IUPAC: InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H +CH$LINK: CAS 1121-30-8 +CH$LINK: CHEBI 36578 +CH$LINK: PUBCHEM CID:1570 +CH$LINK: INCHIKEY YBBJKCMMCRQZMA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1514 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-152 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.993 min +MS$FOCUSED_ION: BASE_PEAK 128.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 128.0165 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-03xr-7900000000-14761dd41cb051e44326 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.93 + 66.0337 C4H4N+ 1 66.0338 -1.36 + 67.0417 C4H5N+ 1 67.0417 0.44 + 68.9794 C3HS+ 1 68.9793 0.62 + 78.0337 C5H4N+ 1 78.0338 -1.28 + 82.995 C4H3S+ 1 82.995 0.42 + 83.9902 C3H2NS+ 1 83.9902 -0.77 + 96.0445 C5H6NO+ 1 96.0444 0.96 + 110.0059 C5H4NS+ 1 110.0059 0.1 + 111.0137 C5H5NS+ 1 111.0137 0.09 + 128.0165 C5H6NOS+ 1 128.0165 0.07 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 56.0494 160003.6 5 + 66.0337 867126.8 29 + 67.0417 29807076 999 + 68.9794 1706841 57 + 78.0337 965345.1 32 + 82.995 25092496 840 + 83.9902 540724.1 18 + 96.0445 1810168.2 60 + 110.0059 28398756 951 + 111.0137 27064832 907 + 128.0165 16235842 544 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142507.txt b/Eawag/MSBNK-Eawag-EQ01142507.txt new file mode 100644 index 00000000000..28f43d9deac --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142507.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ01142507 +RECORD_TITLE: Pyrithione; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11425 +CH$NAME: Pyrithione +CH$NAME: 1-hydroxypyridine-2-thione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H5NOS +CH$EXACT_MASS: 127.0092 +CH$SMILES: C1=CC(=S)N(C=C1)O +CH$IUPAC: InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H +CH$LINK: CAS 1121-30-8 +CH$LINK: CHEBI 36578 +CH$LINK: PUBCHEM CID:1570 +CH$LINK: INCHIKEY YBBJKCMMCRQZMA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1514 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-152 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.993 min +MS$FOCUSED_ION: BASE_PEAK 128.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 128.0165 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-014i-9100000000-d76e31c7c594835336c8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0261 C2H3N+ 1 41.026 1.71 + 44.9793 CHS+ 1 44.9793 -0.33 + 51.0229 C4H3+ 1 51.0229 -0.61 + 52.0183 C3H2N+ 1 52.0182 2.28 + 56.0494 C3H6N+ 1 56.0495 -0.71 + 66.0338 C4H4N+ 1 66.0338 0.26 + 67.0417 C4H5N+ 1 67.0417 0.22 + 68.9794 C3HS+ 1 68.9793 0.18 + 78.0338 C5H4N+ 1 78.0338 0.29 + 82.995 C4H3S+ 1 82.995 0.24 + 83.9902 C3H2NS+ 1 83.9902 -0.31 + 84.0029 C4H4S+ 1 84.0028 1.2 + 96.0444 C5H6NO+ 1 96.0444 0.09 + 110.0059 C5H4NS+ 1 110.0059 0.17 + 111.0137 C5H5NS+ 1 111.0137 -0.05 + 128.0166 C5H6NOS+ 1 128.0165 1.26 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 41.0261 238132.6 3 + 44.9793 358140.1 5 + 51.0229 826516.7 13 + 52.0183 281780.7 4 + 56.0494 356226.1 5 + 66.0338 1734909.8 27 + 67.0417 62870648 999 + 68.9794 2553909.2 40 + 78.0338 3689267.2 58 + 82.995 16852620 267 + 83.9902 1428878.2 22 + 84.0029 160721.2 2 + 96.0444 3492953.2 55 + 110.0059 8328082 132 + 111.0137 9848965 156 + 128.0166 1669995.8 26 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142508.txt b/Eawag/MSBNK-Eawag-EQ01142508.txt new file mode 100644 index 00000000000..4f5280639c3 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142508.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ01142508 +RECORD_TITLE: Pyrithione; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11425 +CH$NAME: Pyrithione +CH$NAME: 1-hydroxypyridine-2-thione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H5NOS +CH$EXACT_MASS: 127.0092 +CH$SMILES: C1=CC(=S)N(C=C1)O +CH$IUPAC: InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H +CH$LINK: CAS 1121-30-8 +CH$LINK: CHEBI 36578 +CH$LINK: PUBCHEM CID:1570 +CH$LINK: INCHIKEY YBBJKCMMCRQZMA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1514 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-152 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.993 min +MS$FOCUSED_ION: BASE_PEAK 128.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 128.0165 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-014i-9000000000-1dbbc12809fa2f70641d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.026 C2H3N+ 1 41.026 0.41 + 44.9793 CHS+ 1 44.9793 -2.02 + 51.023 C4H3+ 1 51.0229 0.73 + 52.0182 C3H2N+ 1 52.0182 -0.29 + 57.9872 C2H2S+ 1 57.9872 0.39 + 66.0338 C4H4N+ 1 66.0338 -0.32 + 67.0417 C4H5N+ 1 67.0417 0.44 + 68.9794 C3HS+ 1 68.9793 0.95 + 78.0339 C5H4N+ 1 78.0338 1.07 + 82.995 C4H3S+ 1 82.995 0.6 + 83.9902 C3H2NS+ 1 83.9902 -0.4 + 84.0028 C4H4S+ 1 84.0028 -0.53 + 96.0444 C5H6NO+ 1 96.0444 0.09 + 110.0059 C5H4NS+ 1 110.0059 0.31 + 111.0137 C5H5NS+ 1 111.0137 -0.46 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 41.026 1260610.5 21 + 44.9793 482568.3 8 + 51.023 3074470.2 52 + 52.0182 286116.5 4 + 57.9872 302189 5 + 66.0338 757053.8 12 + 67.0417 58879972 999 + 68.9794 1732947.5 29 + 78.0339 5201622 88 + 82.995 5298159 89 + 83.9902 1384652.5 23 + 84.0028 343153.3 5 + 96.0444 3127936.2 53 + 110.0059 2062898.4 35 + 111.0137 1635987.6 27 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142509.txt b/Eawag/MSBNK-Eawag-EQ01142509.txt new file mode 100644 index 00000000000..d7ba1f34270 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142509.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ01142509 +RECORD_TITLE: Pyrithione; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11425 +CH$NAME: Pyrithione +CH$NAME: 1-hydroxypyridine-2-thione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H5NOS +CH$EXACT_MASS: 127.0092 +CH$SMILES: C1=CC(=S)N(C=C1)O +CH$IUPAC: InChI=1S/C5H5NOS/c7-6-4-2-1-3-5(6)8/h1-4,7H +CH$LINK: CAS 1121-30-8 +CH$LINK: CHEBI 36578 +CH$LINK: PUBCHEM CID:1570 +CH$LINK: INCHIKEY YBBJKCMMCRQZMA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1514 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-152 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.993 min +MS$FOCUSED_ION: BASE_PEAK 128.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 128.0165 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-014i-9000000000-a6c2459455bf20bff307 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.026 C2H3N+ 1 41.026 -0.15 + 44.9793 CHS+ 1 44.9793 -0.75 + 51.0229 C4H3+ 1 51.0229 0.36 + 52.0182 C3H2N+ 1 52.0182 1.18 + 52.0307 C4H4+ 1 52.0308 -0.93 + 57.9871 C2H2S+ 1 57.9872 -0.6 + 66.0339 C4H4N+ 1 66.0338 0.61 + 67.0417 C4H5N+ 1 67.0417 0.56 + 68.9794 C3HS+ 1 68.9793 0.84 + 78.0339 C5H4N+ 1 78.0338 0.58 + 82.995 C4H3S+ 1 82.995 -0.5 + 83.9903 C3H2NS+ 1 83.9902 1.14 + 96.0444 C5H6NO+ 1 96.0444 -0.31 + 110.0059 C5H4NS+ 1 110.0059 0.31 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 41.026 2941594.2 64 + 44.9793 489481 10 + 51.0229 6050130 132 + 52.0182 673480.3 14 + 52.0307 227331.7 4 + 57.9871 677223.6 14 + 66.0339 581910.7 12 + 67.0417 45678780 999 + 68.9794 1836841.6 40 + 78.0339 4842650 105 + 82.995 2056581.1 44 + 83.9903 786964.8 17 + 96.0444 2269327.2 49 + 110.0059 991734.3 21 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142701.txt b/Eawag/MSBNK-Eawag-EQ01142701.txt new file mode 100644 index 00000000000..254154e6e44 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142701.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ01142701 +RECORD_TITLE: Eicosatrienoic acid; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11427 +CH$NAME: Eicosatrienoic acid +CH$NAME: Eicosa-11,14,17-trienoic acid +CH$NAME: icosa-11,14,17-trienoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H34O2 +CH$EXACT_MASS: 306.2559 +CH$SMILES: CCC=CCC=CCC=CCCCCCCCCCC(=O)O +CH$IUPAC: InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22) +CH$LINK: CAS 2091-27-2 +CH$LINK: PUBCHEM CID:3210 +CH$LINK: INCHIKEY AHANXAKGNAKFSK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3098 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-334 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.864 min +MS$FOCUSED_ION: BASE_PEAK 329.2449 +MS$FOCUSED_ION: PRECURSOR_M/Z 307.2632 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0a4i-1109000000-5b879f388dda167d4f90 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0541 C5H7+ 1 67.0542 -2.33 + 69.0696 C5H9+ 1 69.0699 -4.45 + 81.0699 C6H9+ 1 81.0699 0.53 + 83.0856 C6H11+ 1 83.0855 0.62 + 95.0855 C7H11+ 1 95.0855 -0.61 + 97.1011 C7H13+ 1 97.1012 -1.2 + 109.1011 C8H13+ 1 109.1012 -0.83 + 111.1166 C8H15+ 1 111.1168 -2.47 + 123.1167 C9H15+ 1 123.1168 -0.7 + 137.1324 C10H17+ 1 137.1325 -0.72 + 151.1121 C10H15O+ 1 151.1117 2.34 + 151.1478 C11H19+ 1 151.1481 -1.86 + 161.132 C12H17+ 1 161.1325 -2.89 + 165.1634 C12H21+ 1 165.1638 -2.02 + 193.1589 C13H21O+ 1 193.1587 0.87 + 195.1385 C12H19O2+ 1 195.138 2.89 + 209.1534 C13H21O2+ 1 209.1536 -0.85 + 223.1687 C14H23O2+ 1 223.1693 -2.62 + 237.1849 C15H25O2+ 1 237.1849 -0.12 + 251.2003 C16H27O2+ 1 251.2006 -1.06 + 265.2157 C17H29O2+ 1 265.2162 -1.73 + 271.242 C20H31+ 1 271.242 -0.24 + 289.2524 C20H33O+ 1 289.2526 -0.77 + 307.2631 C20H35O2+ 1 307.2632 -0.34 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 67.0541 33715.1 10 + 69.0696 8084.8 2 + 81.0699 99338.7 32 + 83.0856 33938.6 11 + 95.0855 146185.4 47 + 97.1011 41805.8 13 + 109.1011 173576.7 56 + 111.1166 29520.6 9 + 123.1167 196591.7 63 + 137.1324 112047.2 36 + 151.1121 10456 3 + 151.1478 55992.5 18 + 161.132 6998.9 2 + 165.1634 22462.3 7 + 193.1589 29682.4 9 + 195.1385 13526.1 4 + 209.1534 20542.1 6 + 223.1687 34359.1 11 + 237.1849 42013.7 13 + 251.2003 44579.5 14 + 265.2157 23947.8 7 + 271.242 30758.6 10 + 289.2524 101309.8 32 + 307.2631 3070174.5 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142702.txt b/Eawag/MSBNK-Eawag-EQ01142702.txt new file mode 100644 index 00000000000..ee0815dafed --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142702.txt @@ -0,0 +1,114 @@ +ACCESSION: MSBNK-Eawag-EQ01142702 +RECORD_TITLE: Eicosatrienoic acid; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11427 +CH$NAME: Eicosatrienoic acid +CH$NAME: Eicosa-11,14,17-trienoic acid +CH$NAME: icosa-11,14,17-trienoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H34O2 +CH$EXACT_MASS: 306.2559 +CH$SMILES: CCC=CCC=CCC=CCCCCCCCCCC(=O)O +CH$IUPAC: InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22) +CH$LINK: CAS 2091-27-2 +CH$LINK: PUBCHEM CID:3210 +CH$LINK: INCHIKEY AHANXAKGNAKFSK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3098 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-334 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.864 min +MS$FOCUSED_ION: BASE_PEAK 329.2449 +MS$FOCUSED_ION: PRECURSOR_M/Z 307.2632 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0a5a-9702000000-7b5b94269879196b8267 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 1.18 + 57.07 C4H9+ 1 57.0699 2.61 + 67.0542 C5H7+ 1 67.0542 -0.62 + 69.0699 C5H9+ 1 69.0699 0.53 + 79.0543 C6H7+ 1 79.0542 0.7 + 81.0698 C6H9+ 1 81.0699 -0.6 + 83.0854 C6H11+ 1 83.0855 -1.31 + 93.0697 C7H9+ 1 93.0699 -2.27 + 95.0854 C7H11+ 1 95.0855 -0.85 + 97.1011 C7H13+ 1 97.1012 -0.65 + 107.0857 C8H11+ 1 107.0855 1.6 + 109.1011 C8H13+ 1 109.1012 -0.9 + 111.1167 C8H15+ 1 111.1168 -1.58 + 119.0855 C9H11+ 1 119.0855 -0.62 + 121.1014 C9H13+ 1 121.1012 2.1 + 123.1167 C9H15+ 1 123.1168 -1.14 + 133.1011 C10H13+ 1 133.1012 -0.21 + 135.1168 C10H15+ 1 135.1168 -0.41 + 137.0963 C9H13O+ 1 137.0961 1.68 + 137.1323 C10H17+ 1 137.1325 -1.16 + 145.1005 C11H13+ 1 145.1012 -4.37 + 147.1165 C11H15+ 1 147.1168 -2.31 + 149.1325 C11H17+ 1 149.1325 -0.09 + 151.1115 C10H15O+ 1 151.1117 -1.6 + 151.1476 C11H19+ 1 151.1481 -3.37 + 165.1638 C12H21+ 1 165.1638 0.11 + 175.1483 C13H19+ 1 175.1481 1.2 + 189.1636 C14H21+ 1 189.1638 -0.76 + 209.1533 C13H21O2+ 1 209.1536 -1.36 + 223.1692 C14H23O2+ 1 223.1693 -0.36 + 237.1846 C15H25O2+ 1 237.1849 -1.47 + 251.1999 C16H27O2+ 1 251.2006 -2.7 + 265.2166 C17H29O2+ 1 265.2162 1.49 + 289.2524 C20H33O+ 1 289.2526 -0.77 + 307.2633 C20H35O2+ 1 307.2632 0.36 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 55.0543 27298.3 40 + 57.07 7833.5 11 + 67.0542 346350.9 512 + 69.0699 72521.3 107 + 79.0543 9277 13 + 81.0698 595590.9 881 + 83.0854 79114.9 117 + 93.0697 15020.2 22 + 95.0854 675215.9 999 + 97.1011 58665.6 86 + 107.0857 18615.5 27 + 109.1011 590078.4 873 + 111.1167 21447.9 31 + 119.0855 18800.8 27 + 121.1014 29865.7 44 + 123.1167 471438.3 697 + 133.1011 36311.9 53 + 135.1168 31517.7 46 + 137.0963 16719.6 24 + 137.1323 182053.6 269 + 145.1005 7586.5 11 + 147.1165 25377.6 37 + 149.1325 27754.3 41 + 151.1115 20970.9 31 + 151.1476 52415.6 77 + 165.1638 15200.1 22 + 175.1483 20720.7 30 + 189.1636 15273.8 22 + 209.1533 23756.5 35 + 223.1692 25181.9 37 + 237.1846 21661.1 32 + 251.1999 39458.4 58 + 265.2166 17372.4 25 + 289.2524 66893.3 98 + 307.2633 507664.1 751 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142703.txt b/Eawag/MSBNK-Eawag-EQ01142703.txt new file mode 100644 index 00000000000..4419122cd82 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142703.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Eawag-EQ01142703 +RECORD_TITLE: Eicosatrienoic acid; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11427 +CH$NAME: Eicosatrienoic acid +CH$NAME: Eicosa-11,14,17-trienoic acid +CH$NAME: icosa-11,14,17-trienoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H34O2 +CH$EXACT_MASS: 306.2559 +CH$SMILES: CCC=CCC=CCC=CCCCCCCCCCC(=O)O +CH$IUPAC: InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22) +CH$LINK: CAS 2091-27-2 +CH$LINK: PUBCHEM CID:3210 +CH$LINK: INCHIKEY AHANXAKGNAKFSK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3098 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-334 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.864 min +MS$FOCUSED_ION: BASE_PEAK 329.2449 +MS$FOCUSED_ION: PRECURSOR_M/Z 307.2632 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-067j-9300000000-1ba25369f70b4a434976 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.76 + 57.0699 C4H9+ 1 57.0699 -0.27 + 67.0542 C5H7+ 1 67.0542 -0.62 + 69.0698 C5H9+ 1 69.0699 -1.13 + 79.0541 C6H7+ 1 79.0542 -1.42 + 81.0698 C6H9+ 1 81.0699 -0.41 + 83.0855 C6H11+ 1 83.0855 -0.85 + 93.0698 C7H9+ 1 93.0699 -0.46 + 95.0855 C7H11+ 1 95.0855 -0.61 + 97.0645 C6H9O+ 1 97.0648 -3.16 + 97.101 C7H13+ 1 97.1012 -1.83 + 105.0697 C8H9+ 1 105.0699 -1.71 + 107.0852 C8H11+ 1 107.0855 -2.67 + 109.1011 C8H13+ 1 109.1012 -0.83 + 119.0855 C9H11+ 1 119.0855 -0.17 + 121.1013 C9H13+ 1 121.1012 0.84 + 123.1168 C9H15+ 1 123.1168 -0.52 + 131.0852 C10H11+ 1 131.0855 -2.68 + 133.101 C10H13+ 1 133.1012 -1.02 + 135.1172 C10H15+ 1 135.1168 2.75 + 137.0961 C9H13O+ 1 137.0961 0.13 + 137.1323 C10H17+ 1 137.1325 -1.5 + 147.1169 C11H15+ 1 147.1168 0.29 + 149.1323 C11H17+ 1 149.1325 -1.11 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 55.0542 79288.6 88 + 57.0699 28801.8 32 + 67.0542 819038.8 918 + 69.0698 122934.7 137 + 79.0541 25190.6 28 + 81.0698 891274.6 999 + 83.0855 67245.6 75 + 93.0698 29566.2 33 + 95.0855 790572.2 886 + 97.0645 12349.4 13 + 97.101 57340.8 64 + 105.0697 15025.4 16 + 107.0852 37380.9 41 + 109.1011 548996.8 615 + 119.0855 20721.5 23 + 121.1013 40789.2 45 + 123.1168 223032.8 249 + 131.0852 11901.1 13 + 133.101 40185.5 45 + 135.1172 31035.7 34 + 137.0961 12677.6 14 + 137.1323 68077.5 76 + 147.1169 19350.1 21 + 149.1323 17770.8 19 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142704.txt b/Eawag/MSBNK-Eawag-EQ01142704.txt new file mode 100644 index 00000000000..26169322980 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142704.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Eawag-EQ01142704 +RECORD_TITLE: Eicosatrienoic acid; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11427 +CH$NAME: Eicosatrienoic acid +CH$NAME: Eicosa-11,14,17-trienoic acid +CH$NAME: icosa-11,14,17-trienoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H34O2 +CH$EXACT_MASS: 306.2559 +CH$SMILES: CCC=CCC=CCC=CCCCCCCCCCC(=O)O +CH$IUPAC: InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22) +CH$LINK: CAS 2091-27-2 +CH$LINK: PUBCHEM CID:3210 +CH$LINK: INCHIKEY AHANXAKGNAKFSK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3098 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-334 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.864 min +MS$FOCUSED_ION: BASE_PEAK 329.2449 +MS$FOCUSED_ION: PRECURSOR_M/Z 307.2632 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-015a-9100000000-f61a8b53f333efbbca51 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.42 + 57.0698 C4H9+ 1 57.0699 -1.27 + 65.0384 C5H5+ 1 65.0386 -2.32 + 67.0542 C5H7+ 1 67.0542 -0.62 + 69.0698 C5H9+ 1 69.0699 -1.35 + 71.0492 C4H7O+ 1 71.0491 1.07 + 79.0542 C6H7+ 1 79.0542 -0.46 + 81.0699 C6H9+ 1 81.0699 -0.32 + 83.0854 C6H11+ 1 83.0855 -1.59 + 85.0648 C5H9O+ 1 85.0648 -0.02 + 91.0542 C7H7+ 1 91.0542 0.07 + 93.0697 C7H9+ 1 93.0699 -1.69 + 95.0854 C7H11+ 1 95.0855 -0.93 + 97.1011 C7H13+ 1 97.1012 -1.2 + 105.0698 C8H9+ 1 105.0699 -0.47 + 107.0854 C8H11+ 1 107.0855 -1.46 + 109.1011 C8H13+ 1 109.1012 -0.48 + 119.0857 C9H11+ 1 119.0855 1.43 + 121.1009 C9H13+ 1 121.1012 -2 + 123.1166 C9H15+ 1 123.1168 -1.51 + 131.0852 C10H11+ 1 131.0855 -2.33 + 137.1327 C10H17+ 1 137.1325 1.84 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 55.0542 147012.1 131 + 57.0698 21661.3 19 + 65.0384 14372.2 12 + 67.0542 1120420.6 999 + 69.0698 108051 96 + 71.0492 8506.1 7 + 79.0542 73642 65 + 81.0699 942118 840 + 83.0854 53240.7 47 + 85.0648 7007.4 6 + 91.0542 30487 27 + 93.0697 69843.6 62 + 95.0854 668455.1 596 + 97.1011 17269.4 15 + 105.0698 21371.1 19 + 107.0854 43257.2 38 + 109.1011 276293.8 246 + 119.0857 16161.2 14 + 121.1009 22404.8 19 + 123.1166 63778.1 56 + 131.0852 10288.5 9 + 137.1327 16177.9 14 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142705.txt b/Eawag/MSBNK-Eawag-EQ01142705.txt new file mode 100644 index 00000000000..5a74a84f46f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142705.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Eawag-EQ01142705 +RECORD_TITLE: Eicosatrienoic acid; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11427 +CH$NAME: Eicosatrienoic acid +CH$NAME: Eicosa-11,14,17-trienoic acid +CH$NAME: icosa-11,14,17-trienoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H34O2 +CH$EXACT_MASS: 306.2559 +CH$SMILES: CCC=CCC=CCC=CCCCCCCCCCC(=O)O +CH$IUPAC: InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22) +CH$LINK: CAS 2091-27-2 +CH$LINK: PUBCHEM CID:3210 +CH$LINK: INCHIKEY AHANXAKGNAKFSK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3098 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-334 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.864 min +MS$FOCUSED_ION: BASE_PEAK 329.2449 +MS$FOCUSED_ION: PRECURSOR_M/Z 307.2632 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0159-9000000000-642c58d17ed6c7aadffc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.2 + 55.0542 C4H7+ 1 55.0542 -0.62 + 57.0698 C4H9+ 1 57.0699 -1.54 + 65.0383 C5H5+ 1 65.0386 -3.61 + 67.0542 C5H7+ 1 67.0542 -0.62 + 69.0699 C5H9+ 1 69.0699 -0.03 + 79.0542 C6H7+ 1 79.0542 -0.46 + 81.0698 C6H9+ 1 81.0699 -0.51 + 83.0855 C6H11+ 1 83.0855 -0.39 + 91.0544 C7H7+ 1 91.0542 1.57 + 93.0697 C7H9+ 1 93.0699 -1.53 + 95.0854 C7H11+ 1 95.0855 -0.85 + 107.0854 C8H11+ 1 107.0855 -0.89 + 109.1012 C8H13+ 1 109.1012 0.64 + 121.1008 C9H13+ 1 121.1012 -3.13 + 123.1166 C9H15+ 1 123.1168 -1.45 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 53.0386 17482.3 13 + 55.0542 229979.6 177 + 57.0698 21553.1 16 + 65.0383 38720.6 29 + 67.0542 1294662.6 999 + 69.0699 106538 82 + 79.0542 145318.5 112 + 81.0698 943912.8 728 + 83.0855 23692.9 18 + 91.0544 27088.6 20 + 93.0697 78263 60 + 95.0854 484515.7 373 + 107.0854 34626.7 26 + 109.1012 99269 76 + 121.1008 11050.8 8 + 123.1166 8951.8 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ01142706.txt b/Eawag/MSBNK-Eawag-EQ01142706.txt new file mode 100644 index 00000000000..499571b5d4e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01142706.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ01142706 +RECORD_TITLE: Eicosatrienoic acid; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11427 +CH$NAME: Eicosatrienoic acid +CH$NAME: Eicosa-11,14,17-trienoic acid +CH$NAME: icosa-11,14,17-trienoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H34O2 +CH$EXACT_MASS: 306.2559 +CH$SMILES: CCC=CCC=CCC=CCCCCCCCCCC(=O)O +CH$IUPAC: InChI=1S/C20H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10H,2,5,8,11-19H2,1H3,(H,21,22) +CH$LINK: CAS 2091-27-2 +CH$LINK: PUBCHEM CID:3210 +CH$LINK: INCHIKEY AHANXAKGNAKFSK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3098 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-334 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.864 min +MS$FOCUSED_ION: BASE_PEAK 329.2449 +MS$FOCUSED_ION: PRECURSOR_M/Z 307.2632 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0159-9000000000-ef0351d6642d9ee1965e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.09 + 55.0542 C4H7+ 1 55.0542 -0.21 + 57.0698 C4H9+ 1 57.0699 -0.94 + 65.0386 C5H5+ 1 65.0386 0.61 + 67.0542 C5H7+ 1 67.0542 -0.39 + 69.0699 C5H9+ 1 69.0699 0.41 + 79.0542 C6H7+ 1 79.0542 0.12 + 81.0699 C6H9+ 1 81.0699 -0.13 + 91.0543 C7H7+ 1 91.0542 1.24 + 93.0699 C7H9+ 1 93.0699 -0.22 + 95.0493 C6H7O+ 1 95.0491 1.73 + 95.0855 C7H11+ 1 95.0855 -0.04 + 105.0701 C8H9+ 1 105.0699 1.7 + 107.0856 C8H11+ 1 107.0855 1.1 + 109.101 C8H13+ 1 109.1012 -1.87 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 53.0386 40966.2 33 + 55.0542 265375.2 216 + 57.0698 18233.8 14 + 65.0386 55838.5 45 + 67.0542 1224099.2 999 + 69.0699 65192.6 53 + 79.0542 248612.8 202 + 81.0699 694931.9 567 + 91.0543 43624 35 + 93.0699 65418.4 53 + 95.0493 13008.5 10 + 95.0855 251499.8 205 + 105.0701 24680.1 20 + 107.0856 8243.4 6 + 109.101 39736.2 32 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143001.txt b/Eawag/MSBNK-Eawag-EQ01143001.txt new file mode 100644 index 00000000000..fca558b6c88 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143001.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01143001 +RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11430 +CH$NAME: Uvinul-LR +CH$NAME: 2-ethoxyethyl 2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H26N2O4 +CH$EXACT_MASS: 322.1893 +CH$SMILES: CCOCCOC(=O)C(=C1CCCC(=C1)NCCCOC)C#N +CH$IUPAC: InChI=1S/C17H26N2O4/c1-3-22-10-11-23-17(20)16(13-18)14-6-4-7-15(12-14)19-8-5-9-21-2/h12,19H,3-11H2,1-2H3 +CH$LINK: PUBCHEM CID:78041312 +CH$LINK: INCHIKEY NPNDSRGIZUPLNP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.721 min +MS$FOCUSED_ION: BASE_PEAK 233.1283 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-001i-0092000000-9c9fe8c72576eb8f4a5e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 233.1285 C13H17N2O2+ 1 233.1285 0.11 + 323.1968 C17H27N2O4+ 1 323.1965 0.83 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 233.1285 386984608 999 + 323.1968 124674832 321 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143002.txt b/Eawag/MSBNK-Eawag-EQ01143002.txt new file mode 100644 index 00000000000..54649367f0a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143002.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01143002 +RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11430 +CH$NAME: Uvinul-LR +CH$NAME: 2-ethoxyethyl 2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H26N2O4 +CH$EXACT_MASS: 322.1893 +CH$SMILES: CCOCCOC(=O)C(=C1CCCC(=C1)NCCCOC)C#N +CH$IUPAC: InChI=1S/C17H26N2O4/c1-3-22-10-11-23-17(20)16(13-18)14-6-4-7-15(12-14)19-8-5-9-21-2/h12,19H,3-11H2,1-2H3 +CH$LINK: PUBCHEM CID:78041312 +CH$LINK: INCHIKEY NPNDSRGIZUPLNP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.721 min +MS$FOCUSED_ION: BASE_PEAK 233.1283 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-001i-0090000000-56053210efee956ec855 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.065 C4H9O+ 1 73.0648 3.03 + 146.0602 C9H8NO+ 1 146.06 0.87 + 201.1018 C12H13N2O+ 1 201.1022 -2.22 + 233.1284 C13H17N2O2+ 1 233.1285 -0.15 + 323.1966 C17H27N2O4+ 1 323.1965 0.35 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 73.065 1909264 4 + 146.0602 1133658 2 + 201.1018 2500476.8 5 + 233.1284 462193216 999 + 323.1966 30242050 65 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143003.txt b/Eawag/MSBNK-Eawag-EQ01143003.txt new file mode 100644 index 00000000000..cef55a77400 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143003.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01143003 +RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11430 +CH$NAME: Uvinul-LR +CH$NAME: 2-ethoxyethyl 2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H26N2O4 +CH$EXACT_MASS: 322.1893 +CH$SMILES: CCOCCOC(=O)C(=C1CCCC(=C1)NCCCOC)C#N +CH$IUPAC: InChI=1S/C17H26N2O4/c1-3-22-10-11-23-17(20)16(13-18)14-6-4-7-15(12-14)19-8-5-9-21-2/h12,19H,3-11H2,1-2H3 +CH$LINK: PUBCHEM CID:78041312 +CH$LINK: INCHIKEY NPNDSRGIZUPLNP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.721 min +MS$FOCUSED_ION: BASE_PEAK 233.1283 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-001i-0090000000-208d67b5a59f9b40189b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0648 C4H9O+ 1 73.0648 0.11 + 146.06 C9H8NO+ 1 146.06 0.04 + 147.0916 C9H11N2+ 1 147.0917 -0.61 + 149.1073 C9H13N2+ 1 149.1073 -0.15 + 161.0713 C9H9N2O+ 1 161.0709 2.03 + 173.071 C10H9N2O+ 1 173.0709 0.56 + 173.1074 C11H13N2+ 1 173.1073 0.16 + 175.1232 C11H15N2+ 1 175.123 1.06 + 201.1024 C12H13N2O+ 1 201.1022 0.67 + 233.1285 C13H17N2O2+ 1 233.1285 0.38 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 73.0648 6956624 20 + 146.06 21183774 63 + 147.0916 4045935.2 12 + 149.1073 2767614 8 + 161.0713 781855.9 2 + 173.071 5673220 16 + 173.1074 1620858.1 4 + 175.1232 5097812 15 + 201.1024 48454704 145 + 233.1285 333729408 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143004.txt b/Eawag/MSBNK-Eawag-EQ01143004.txt new file mode 100644 index 00000000000..3444e50c840 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143004.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ01143004 +RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11430 +CH$NAME: Uvinul-LR +CH$NAME: 2-ethoxyethyl 2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H26N2O4 +CH$EXACT_MASS: 322.1893 +CH$SMILES: CCOCCOC(=O)C(=C1CCCC(=C1)NCCCOC)C#N +CH$IUPAC: InChI=1S/C17H26N2O4/c1-3-22-10-11-23-17(20)16(13-18)14-6-4-7-15(12-14)19-8-5-9-21-2/h12,19H,3-11H2,1-2H3 +CH$LINK: PUBCHEM CID:78041312 +CH$LINK: INCHIKEY NPNDSRGIZUPLNP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.721 min +MS$FOCUSED_ION: BASE_PEAK 233.1283 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0f89-0590000000-11ff52a873864b3b801f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0648 C4H9O+ 1 73.0648 0 + 79.0546 C6H7+ 1 79.0542 4.37 + 91.0542 C7H7+ 1 91.0542 -0.77 + 106.0648 C7H8N+ 1 106.0651 -2.96 + 116.0494 C8H6N+ 1 116.0495 -0.64 + 118.0655 C8H8N+ 1 118.0651 3.01 + 133.076 C8H9N2+ 1 133.076 -0.06 + 145.0761 C9H9N2+ 1 145.076 0.51 + 146.06 C9H8NO+ 1 146.06 -0.07 + 147.0918 C9H11N2+ 1 147.0917 1.16 + 149.1074 C9H13N2+ 1 149.1073 0.46 + 158.0841 C10H10N2+ 1 158.0838 1.28 + 161.0706 C9H9N2O+ 1 161.0709 -2.14 + 173.0709 C10H9N2O+ 1 173.0709 -0.15 + 173.1073 C11H13N2+ 1 173.1073 -0.28 + 175.1225 C11H15N2+ 1 175.123 -2.51 + 201.1023 C12H13N2O+ 1 201.1022 0.29 + 233.1286 C13H17N2O2+ 1 233.1285 0.44 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 73.0648 10527315 108 + 79.0546 1534600.1 15 + 91.0542 2272388.2 23 + 106.0648 861577.2 8 + 116.0494 3587678 37 + 118.0655 4156702.8 42 + 133.076 1239044.5 12 + 145.0761 11156734 115 + 146.06 36752724 379 + 147.0918 8950672 92 + 149.1074 1388342.4 14 + 158.0841 1171113.1 12 + 161.0706 3686822.8 38 + 173.0709 32482636 335 + 173.1073 6674701 68 + 175.1225 4776452 49 + 201.1023 88593136 913 + 233.1286 96857472 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143005.txt b/Eawag/MSBNK-Eawag-EQ01143005.txt new file mode 100644 index 00000000000..d97c40953bc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143005.txt @@ -0,0 +1,101 @@ +ACCESSION: MSBNK-Eawag-EQ01143005 +RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11430 +CH$NAME: Uvinul-LR +CH$NAME: 2-ethoxyethyl 2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H26N2O4 +CH$EXACT_MASS: 322.1893 +CH$SMILES: CCOCCOC(=O)C(=C1CCCC(=C1)NCCCOC)C#N +CH$IUPAC: InChI=1S/C17H26N2O4/c1-3-22-10-11-23-17(20)16(13-18)14-6-4-7-15(12-14)19-8-5-9-21-2/h12,19H,3-11H2,1-2H3 +CH$LINK: PUBCHEM CID:78041312 +CH$LINK: INCHIKEY NPNDSRGIZUPLNP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.721 min +MS$FOCUSED_ION: BASE_PEAK 233.1283 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0g4j-1920000000-60ee58c97f0294e39e1f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0648 C4H9O+ 1 73.0648 0.53 + 79.0542 C6H7+ 1 79.0542 0.22 + 91.0543 C7H7+ 1 91.0542 1.32 + 92.0496 C6H6N+ 1 92.0495 1.03 + 104.0495 C7H6N+ 1 104.0495 0.56 + 105.0448 C6H5N2+ 1 105.0447 0.31 + 106.0655 C7H8N+ 1 106.0651 3.16 + 116.0496 C8H6N+ 1 116.0495 1 + 117.0574 C8H7N+ 1 117.0573 1.13 + 118.0651 C8H8N+ 1 118.0651 -0.16 + 120.0448 C7H6NO+ 1 120.0444 3.36 + 120.0809 C8H10N+ 1 120.0808 0.93 + 128.0498 C9H6N+ 1 128.0495 2.85 + 130.0651 C9H8N+ 1 130.0651 -0.34 + 131.073 C9H9N+ 1 131.073 0.25 + 132.045 C8H6NO+ 1 132.0444 4.25 + 132.0807 C9H10N+ 1 132.0808 -0.66 + 133.076 C8H9N2+ 1 133.076 -0.51 + 143.0603 C9H7N2+ 1 143.0604 -0.59 + 144.0445 C9H6NO+ 1 144.0444 0.43 + 145.076 C9H9N2+ 1 145.076 -0.02 + 146.06 C9H8NO+ 1 146.06 -0.49 + 147.0918 C9H11N2+ 1 147.0917 0.64 + 158.0838 C10H10N2+ 1 158.0838 -0.36 + 161.0705 C9H9N2O+ 1 161.0709 -2.99 + 173.0711 C10H9N2O+ 1 173.0709 0.82 + 173.1069 C11H13N2+ 1 173.1073 -2.4 + 175.1229 C11H15N2+ 1 175.123 -0.16 + 201.1023 C12H13N2O+ 1 201.1022 0.52 + 233.1283 C13H17N2O2+ 1 233.1285 -0.61 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 73.0648 6045874 137 + 79.0542 4137493.5 94 + 91.0543 7633559.5 173 + 92.0496 922434.2 20 + 104.0495 2864143 65 + 105.0448 2504135.5 56 + 106.0655 2003300.2 45 + 116.0496 14564698 331 + 117.0574 2252812.8 51 + 118.0651 11761449 267 + 120.0448 1034021.8 23 + 120.0809 1677565 38 + 128.0498 1147090 26 + 130.0651 1176232.6 26 + 131.073 947297 21 + 132.045 1638334.4 37 + 132.0807 1265058.4 28 + 133.076 2370799 53 + 143.0603 1919806.1 43 + 144.0445 2070536 47 + 145.076 19741560 448 + 146.06 18301526 416 + 147.0918 8428649 191 + 158.0838 1655957.1 37 + 161.0705 3727358.5 84 + 173.0711 43938600 999 + 173.1069 7857951 178 + 175.1229 1504174.4 34 + 201.1023 40404340 918 + 233.1283 10745017 244 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143006.txt b/Eawag/MSBNK-Eawag-EQ01143006.txt new file mode 100644 index 00000000000..8de79406a7c --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143006.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Eawag-EQ01143006 +RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11430 +CH$NAME: Uvinul-LR +CH$NAME: 2-ethoxyethyl 2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H26N2O4 +CH$EXACT_MASS: 322.1893 +CH$SMILES: CCOCCOC(=O)C(=C1CCCC(=C1)NCCCOC)C#N +CH$IUPAC: InChI=1S/C17H26N2O4/c1-3-22-10-11-23-17(20)16(13-18)14-6-4-7-15(12-14)19-8-5-9-21-2/h12,19H,3-11H2,1-2H3 +CH$LINK: PUBCHEM CID:78041312 +CH$LINK: INCHIKEY NPNDSRGIZUPLNP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.721 min +MS$FOCUSED_ION: BASE_PEAK 233.1283 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-014j-2900000000-b210ad22be906aa9da43 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0339 C3H4N+ 1 54.0338 1.56 + 73.0649 C4H9O+ 1 73.0648 0.84 + 77.0387 C6H5+ 1 77.0386 1.99 + 79.0542 C6H7+ 1 79.0542 -0.17 + 89.0384 C7H5+ 1 89.0386 -2.4 + 91.0542 C7H7+ 1 91.0542 0.15 + 92.0497 C6H6N+ 1 92.0495 2.61 + 103.0543 C8H7+ 1 103.0542 1.12 + 104.0492 C7H6N+ 1 104.0495 -2.59 + 105.0446 C6H5N2+ 1 105.0447 -0.86 + 106.0657 C7H8N+ 1 106.0651 4.95 + 116.0495 C8H6N+ 1 116.0495 0.34 + 117.0448 C7H5N2+ 1 117.0447 0.31 + 117.0574 C8H7N+ 1 117.0573 1.07 + 118.065 C8H8N+ 1 118.0651 -1 + 120.0445 C7H6NO+ 1 120.0444 1.01 + 120.0811 C8H10N+ 1 120.0808 2.78 + 128.0501 C9H6N+ 1 128.0495 5 + 130.0651 C9H8N+ 1 130.0651 -0.46 + 131.0606 C8H7N2+ 1 131.0604 1.91 + 132.0444 C8H6NO+ 1 132.0444 0.32 + 132.0685 C8H8N2+ 1 132.0682 2.36 + 133.0764 C8H9N2+ 1 133.076 2.93 + 135.0553 C7H7N2O+ 1 135.0553 0.26 + 143.0604 C9H7N2+ 1 143.0604 0.37 + 144.0444 C9H6NO+ 1 144.0444 0.11 + 145.0761 C9H9N2+ 1 145.076 0.19 + 146.06 C9H8NO+ 1 146.06 -0.49 + 147.0919 C9H11N2+ 1 147.0917 1.26 + 161.0713 C9H9N2O+ 1 161.0709 2.31 + 173.071 C10H9N2O+ 1 173.0709 0.21 + 173.1072 C11H13N2+ 1 173.1073 -0.72 + 201.1025 C12H13N2O+ 1 201.1022 1.27 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 54.0339 1107131.1 42 + 73.0649 2256413.8 87 + 77.0387 1530345.6 59 + 79.0542 6301188.5 243 + 89.0384 4056362.2 156 + 91.0542 16843902 651 + 92.0497 1496736.5 57 + 103.0543 1610340.1 62 + 104.0492 4335457.5 167 + 105.0446 4379956 169 + 106.0657 3080472.5 119 + 116.0495 25830064 999 + 117.0448 1977179.4 76 + 117.0574 5519556 213 + 118.065 11515944 445 + 120.0445 1466391.4 56 + 120.0811 1357010 52 + 128.0501 1525113.2 58 + 130.0651 1153574.2 44 + 131.0606 1702584.8 65 + 132.0444 1728673.2 66 + 132.0685 1644947.9 63 + 133.0764 1582164.8 61 + 135.0553 1841431.8 71 + 143.0604 2370949 91 + 144.0444 2104165.2 81 + 145.0761 12153349 470 + 146.06 5603851 216 + 147.0919 5467260.5 211 + 161.0713 1926955.8 74 + 173.071 18469170 714 + 173.1072 1943138.8 75 + 201.1025 8402567 324 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143007.txt b/Eawag/MSBNK-Eawag-EQ01143007.txt new file mode 100644 index 00000000000..1e038f8dc7d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143007.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ01143007 +RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11430 +CH$NAME: Uvinul-LR +CH$NAME: 2-ethoxyethyl 2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H26N2O4 +CH$EXACT_MASS: 322.1893 +CH$SMILES: CCOCCOC(=O)C(=C1CCCC(=C1)NCCCOC)C#N +CH$IUPAC: InChI=1S/C17H26N2O4/c1-3-22-10-11-23-17(20)16(13-18)14-6-4-7-15(12-14)19-8-5-9-21-2/h12,19H,3-11H2,1-2H3 +CH$LINK: PUBCHEM CID:78041312 +CH$LINK: INCHIKEY NPNDSRGIZUPLNP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.721 min +MS$FOCUSED_ION: BASE_PEAK 233.1283 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-014u-9600000000-a663a24029b8a28b2db9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.85 + 63.0229 C5H3+ 1 63.0229 0.18 + 65.0386 C5H5+ 1 65.0386 0.26 + 77.0386 C6H5+ 1 77.0386 0.8 + 78.0341 C5H4N+ 1 78.0338 3.12 + 78.0464 C6H6+ 1 78.0464 -0.34 + 79.0543 C6H7+ 1 79.0542 0.31 + 80.0496 C5H6N+ 1 80.0495 1.18 + 89.0385 C7H5+ 1 89.0386 -0.34 + 90.0339 C6H4N+ 1 90.0338 1 + 90.0464 C7H6+ 1 90.0464 0.04 + 91.0543 C7H7+ 1 91.0542 0.4 + 93.0574 C6H7N+ 1 93.0573 0.8 + 95.0492 C6H7O+ 1 95.0491 0.85 + 104.0496 C7H6N+ 1 104.0495 1 + 105.045 C6H5N2+ 1 105.0447 2.27 + 106.0654 C7H8N+ 1 106.0651 2.29 + 116.0495 C8H6N+ 1 116.0495 0.28 + 117.0452 C7H5N2+ 1 117.0447 3.7 + 117.0574 C8H7N+ 1 117.0573 0.48 + 118.0528 C7H6N2+ 1 118.0525 1.93 + 118.0654 C8H8N+ 1 118.0651 1.91 + 131.0607 C8H7N2+ 1 131.0604 2.14 + 143.0605 C9H7N2+ 1 143.0604 1.12 + 145.076 C9H9N2+ 1 145.076 0.09 + 157.0761 C10H9N2+ 1 157.076 0.4 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 53.0386 978150.2 50 + 63.0229 2080730.1 108 + 65.0386 4624256 241 + 77.0386 4670777.5 243 + 78.0341 1109389.6 57 + 78.0464 1713997.9 89 + 79.0543 5893690.5 307 + 80.0496 1563964 81 + 89.0385 16846464 878 + 90.0339 2470012 128 + 90.0464 1333322 69 + 91.0543 19163262 999 + 93.0574 888199.8 46 + 95.0492 2851148.8 148 + 104.0496 2986516.8 155 + 105.045 5228119 272 + 106.0654 2955501.2 154 + 116.0495 18684156 974 + 117.0452 1743204.2 90 + 117.0574 5996029 312 + 118.0528 1789757.5 93 + 118.0654 3829266.8 199 + 131.0607 1630420.8 84 + 143.0605 2604358.2 135 + 145.076 2071241 107 + 157.0761 784567.4 40 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143008.txt b/Eawag/MSBNK-Eawag-EQ01143008.txt new file mode 100644 index 00000000000..80719315557 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143008.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ01143008 +RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11430 +CH$NAME: Uvinul-LR +CH$NAME: 2-ethoxyethyl 2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H26N2O4 +CH$EXACT_MASS: 322.1893 +CH$SMILES: CCOCCOC(=O)C(=C1CCCC(=C1)NCCCOC)C#N +CH$IUPAC: InChI=1S/C17H26N2O4/c1-3-22-10-11-23-17(20)16(13-18)14-6-4-7-15(12-14)19-8-5-9-21-2/h12,19H,3-11H2,1-2H3 +CH$LINK: PUBCHEM CID:78041312 +CH$LINK: INCHIKEY NPNDSRGIZUPLNP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.721 min +MS$FOCUSED_ION: BASE_PEAK 233.1283 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-00ku-9200000000-a0e47860f0755e74270d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.21 + 53.0385 C4H5+ 1 53.0386 -0.52 + 54.0339 C3H4N+ 1 54.0338 1.28 + 63.023 C5H3+ 1 63.0229 0.66 + 64.0183 C4H2N+ 1 64.0182 1.78 + 65.0385 C5H5+ 1 65.0386 -1.03 + 77.0386 C6H5+ 1 77.0386 0.3 + 78.034 C5H4N+ 1 78.0338 2.34 + 78.0465 C6H6+ 1 78.0464 0.74 + 79.0544 C6H7+ 1 79.0542 1.76 + 80.0493 C5H6N+ 1 80.0495 -1.59 + 89.0386 C7H5+ 1 89.0386 0 + 90.0465 C7H6+ 1 90.0464 0.71 + 91.0542 C7H7+ 1 91.0542 -0.6 + 93.0575 C6H7N+ 1 93.0573 1.86 + 95.0489 C6H7O+ 1 95.0491 -2.36 + 104.0497 C7H6N+ 1 104.0495 2.54 + 105.0447 C6H5N2+ 1 105.0447 0.09 + 106.0652 C7H8N+ 1 106.0651 0.93 + 116.0495 C8H6N+ 1 116.0495 0.28 + 117.0574 C8H7N+ 1 117.0573 0.74 + 118.0648 C8H8N+ 1 118.0651 -3.13 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 51.0229 3453011 156 + 53.0385 1515014.2 68 + 54.0339 1049629.4 47 + 63.023 6455177 292 + 64.0183 906810.5 41 + 65.0385 10381420 470 + 77.0386 6501801 294 + 78.034 1735231.5 78 + 78.0465 2156046.5 97 + 79.0544 2871977.8 130 + 80.0493 1715116.1 77 + 89.0386 22057304 999 + 90.0465 2870915.2 130 + 91.0542 11508240 521 + 93.0575 1234765.9 55 + 95.0489 3386394.5 153 + 104.0497 2005514 90 + 105.0447 3526235 159 + 106.0652 1350622.8 61 + 116.0495 7452069.5 337 + 117.0574 3698811.5 167 + 118.0648 1578898.9 71 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143009.txt b/Eawag/MSBNK-Eawag-EQ01143009.txt new file mode 100644 index 00000000000..11c8ef74508 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143009.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Eawag-EQ01143009 +RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11430 +CH$NAME: Uvinul-LR +CH$NAME: 2-ethoxyethyl 2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H26N2O4 +CH$EXACT_MASS: 322.1893 +CH$SMILES: CCOCCOC(=O)C(=C1CCCC(=C1)NCCCOC)C#N +CH$IUPAC: InChI=1S/C17H26N2O4/c1-3-22-10-11-23-17(20)16(13-18)14-6-4-7-15(12-14)19-8-5-9-21-2/h12,19H,3-11H2,1-2H3 +CH$LINK: PUBCHEM CID:78041312 +CH$LINK: INCHIKEY NPNDSRGIZUPLNP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-351 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.721 min +MS$FOCUSED_ION: BASE_PEAK 233.1283 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1965 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-029l-9000000000-aa940b0648bf000b1f29 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 1.78 + 53.0387 C4H5+ 1 53.0386 1.5 + 63.0229 C5H3+ 1 63.0229 -0.37 + 64.0183 C4H2N+ 1 64.0182 1.9 + 65.0386 C5H5+ 1 65.0386 0.03 + 77.0384 C6H5+ 1 77.0386 -1.98 + 78.0337 C5H4N+ 1 78.0338 -1.57 + 78.0466 C6H6+ 1 78.0464 1.91 + 79.0541 C6H7+ 1 79.0542 -2.1 + 89.0387 C7H5+ 1 89.0386 1.2 + 90.0339 C6H4N+ 1 90.0338 1.34 + 90.0468 C7H6+ 1 90.0464 4.7 + 91.0544 C7H7+ 1 91.0542 1.66 + 95.0493 C6H7O+ 1 95.0491 1.41 + 105.0449 C6H5N2+ 1 105.0447 1.32 + 116.0497 C8H6N+ 1 116.0495 2.18 + 117.0574 C8H7N+ 1 117.0573 0.87 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 51.023 5057742.5 404 + 53.0387 1529386.9 122 + 63.0229 9480720 758 + 64.0183 1897710.8 151 + 65.0386 8471372 677 + 77.0384 4106932.8 328 + 78.0337 1099665.2 87 + 78.0466 1861044.2 148 + 79.0541 864535.9 69 + 89.0387 12483914 999 + 90.0339 1091840.5 87 + 90.0468 1854388.5 148 + 91.0544 4656571.5 372 + 95.0493 3364770.8 269 + 105.0449 1744625.2 139 + 116.0497 1836029.9 146 + 117.0574 1808900.5 144 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143051.txt b/Eawag/MSBNK-Eawag-EQ01143051.txt new file mode 100644 index 00000000000..d4e050ab0df --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143051.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01143051 +RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11430 +CH$NAME: Uvinul-LR +CH$NAME: 2-ethoxyethyl 2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H26N2O4 +CH$EXACT_MASS: 322.1893 +CH$SMILES: CCOCCOC(=O)C(=C1CCCC(=C1)NCCCOC)C#N +CH$IUPAC: InChI=1S/C17H26N2O4/c1-3-22-10-11-23-17(20)16(13-18)14-6-4-7-15(12-14)19-8-5-9-21-2/h12,19H,3-11H2,1-2H3 +CH$LINK: PUBCHEM CID:78041312 +CH$LINK: INCHIKEY NPNDSRGIZUPLNP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-349 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.732 min +MS$FOCUSED_ION: BASE_PEAK 321.1817 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-00di-0009000000-4ebf9762060b80e13209 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 321.182 C17H25N2O4- 1 321.182 -0.03 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 321.182 550712448 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143052.txt b/Eawag/MSBNK-Eawag-EQ01143052.txt new file mode 100644 index 00000000000..d267c84ceaf --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143052.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01143052 +RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11430 +CH$NAME: Uvinul-LR +CH$NAME: 2-ethoxyethyl 2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H26N2O4 +CH$EXACT_MASS: 322.1893 +CH$SMILES: CCOCCOC(=O)C(=C1CCCC(=C1)NCCCOC)C#N +CH$IUPAC: InChI=1S/C17H26N2O4/c1-3-22-10-11-23-17(20)16(13-18)14-6-4-7-15(12-14)19-8-5-9-21-2/h12,19H,3-11H2,1-2H3 +CH$LINK: PUBCHEM CID:78041312 +CH$LINK: INCHIKEY NPNDSRGIZUPLNP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-349 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.732 min +MS$FOCUSED_ION: BASE_PEAK 321.1817 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-00di-0009000000-15230b8b818476e20080 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 204.1267 C12H16N2O- 1 204.1268 -0.42 + 205.1343 C12H17N2O- 1 205.1346 -1.67 + 231.114 C13H15N2O2- 1 231.1139 0.54 + 249.1254 C13H17N2O3- 1 249.1245 3.56 + 262.1315 C14H18N2O3- 1 262.1323 -3.16 + 321.1819 C17H25N2O4- 1 321.182 -0.13 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 204.1267 12320918 27 + 205.1343 5203480 11 + 231.114 7298480 16 + 249.1254 1258796.8 2 + 262.1315 627157.7 1 + 321.1819 452321536 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143053.txt b/Eawag/MSBNK-Eawag-EQ01143053.txt new file mode 100644 index 00000000000..cc78ec6ee9a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143053.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Eawag-EQ01143053 +RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11430 +CH$NAME: Uvinul-LR +CH$NAME: 2-ethoxyethyl 2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H26N2O4 +CH$EXACT_MASS: 322.1893 +CH$SMILES: CCOCCOC(=O)C(=C1CCCC(=C1)NCCCOC)C#N +CH$IUPAC: InChI=1S/C17H26N2O4/c1-3-22-10-11-23-17(20)16(13-18)14-6-4-7-15(12-14)19-8-5-9-21-2/h12,19H,3-11H2,1-2H3 +CH$LINK: PUBCHEM CID:78041312 +CH$LINK: INCHIKEY NPNDSRGIZUPLNP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-349 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.732 min +MS$FOCUSED_ION: BASE_PEAK 321.1817 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-00di-0279000000-6679b103c4f34db0aa9d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.9984 C3NO- 1 65.9985 -1.61 + 76.0192 C5H2N- 1 76.0193 -1.35 + 92.0505 C6H6N- 1 92.0506 -0.98 + 104.0385 C6H4N2- 1 104.038 4.73 + 116.0502 C8H6N- 1 116.0506 -2.85 + 118.0538 C7H6N2- 1 118.0536 1.26 + 128.1079 C7H14NO- 1 128.1081 -1.52 + 132.0694 C8H8N2- 1 132.0693 0.62 + 133.0772 C8H9N2- 1 133.0771 0.75 + 145.077 C9H9N2- 1 145.0771 -0.54 + 146.0849 C9H10N2- 1 146.0849 -0.13 + 159.0559 C9H7N2O- 1 159.0564 -3.12 + 159.0922 C10H11N2- 1 159.0928 -3.37 + 161.0719 C9H9N2O- 1 161.072 -0.99 + 173.1077 C11H13N2- 1 173.1084 -4.14 + 175.0516 C9H7N2O2- 1 175.0513 1.81 + 203.1189 C12H15N2O- 1 203.119 -0.51 + 204.1267 C12H16N2O- 1 204.1268 -0.72 + 205.1344 C12H17N2O- 1 205.1346 -1.23 + 208.0979 C11H14NO3- 1 208.0979 -0.08 + 231.1137 C13H15N2O2- 1 231.1139 -0.71 + 233.1293 C13H17N2O2- 1 233.1296 -1.21 + 249.1245 C13H17N2O3- 1 249.1245 0.07 + 321.1818 C17H25N2O4- 1 321.182 -0.7 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 65.9984 4314084.5 35 + 76.0192 809782.3 6 + 92.0505 1794014.2 14 + 104.0385 738015.9 6 + 116.0502 1072708 8 + 118.0538 2136868.5 17 + 128.1079 1043588.9 8 + 132.0694 1468530 12 + 133.0772 6749580.5 55 + 145.077 4435230.5 36 + 146.0849 6291357.5 52 + 159.0559 2910753.2 24 + 159.0922 607503.2 5 + 161.0719 2133013.2 17 + 173.1077 2909823.2 24 + 175.0516 802676.2 6 + 203.1189 763505.8 6 + 204.1267 40573368 336 + 205.1344 19221194 159 + 208.0979 851157.2 7 + 231.1137 34577956 286 + 233.1293 2118448.2 17 + 249.1245 6437497.5 53 + 321.1818 120452936 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143054.txt b/Eawag/MSBNK-Eawag-EQ01143054.txt new file mode 100644 index 00000000000..7f0f2e74714 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143054.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Eawag-EQ01143054 +RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11430 +CH$NAME: Uvinul-LR +CH$NAME: 2-ethoxyethyl 2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H26N2O4 +CH$EXACT_MASS: 322.1893 +CH$SMILES: CCOCCOC(=O)C(=C1CCCC(=C1)NCCCOC)C#N +CH$IUPAC: InChI=1S/C17H26N2O4/c1-3-22-10-11-23-17(20)16(13-18)14-6-4-7-15(12-14)19-8-5-9-21-2/h12,19H,3-11H2,1-2H3 +CH$LINK: PUBCHEM CID:78041312 +CH$LINK: INCHIKEY NPNDSRGIZUPLNP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-349 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.732 min +MS$FOCUSED_ION: BASE_PEAK 321.1817 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-015a-2930000000-b371d727fe821ae60def +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0141 C2H3O2- 1 59.0139 3.86 + 61.0297 C2H5O2- 1 61.0295 2.55 + 65.9985 C3NO- 1 65.9985 -0.45 + 76.0194 C5H2N- 1 76.0193 1.56 + 89.0148 C5HN2- 1 89.0145 2.66 + 92.0506 C6H6N- 1 92.0506 0.67 + 104.0377 C6H4N2- 1 104.038 -2.97 + 116.0506 C8H6N- 1 116.0506 0.5 + 117.0458 C7H5N2- 1 117.0458 -0.28 + 118.0536 C7H6N2- 1 118.0536 -0.16 + 128.1083 C7H14NO- 1 128.1081 1.58 + 130.0172 C7H2N2O- 1 130.0173 -0.27 + 131.0617 C8H7N2- 1 131.0615 1.56 + 132.0689 C8H8N2- 1 132.0693 -2.84 + 133.0771 C8H9N2- 1 133.0771 0.18 + 134.0608 C8H8NO- 1 134.0611 -2.5 + 144.0689 C9H8N2- 1 144.0693 -2.54 + 145.077 C9H9N2- 1 145.0771 -0.54 + 146.0848 C9H10N2- 1 146.0849 -0.86 + 158.0487 C9H6N2O- 1 158.0486 0.91 + 159.0563 C9H7N2O- 1 159.0564 -0.53 + 159.0929 C10H11N2- 1 159.0928 1.05 + 161.0727 C9H9N2O- 1 161.072 4.13 + 163.0875 C9H11N2O- 1 163.0877 -1.23 + 173.1089 C11H13N2- 1 173.1084 2.64 + 203.1196 C12H15N2O- 1 203.119 3.25 + 204.1267 C12H16N2O- 1 204.1268 -0.42 + 205.1343 C12H17N2O- 1 205.1346 -1.52 + 208.0983 C11H14NO3- 1 208.0979 1.98 + 231.1136 C13H15N2O2- 1 231.1139 -1.37 + 249.1249 C13H17N2O3- 1 249.1245 1.85 + 321.1831 C17H25N2O4- 1 321.182 3.58 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 59.0141 1732706.2 106 + 61.0297 1036450 63 + 65.9985 14333782 883 + 76.0194 1291032.2 79 + 89.0148 1869039 115 + 92.0506 4080185.8 251 + 104.0377 3201723.2 197 + 116.0506 2334373.8 143 + 117.0458 7983345.5 492 + 118.0536 16203779 999 + 128.1083 2241078.5 138 + 130.0172 2350851.2 144 + 131.0617 2307544.2 142 + 132.0689 3889325 239 + 133.0771 10108183 623 + 134.0608 953127.5 58 + 144.0689 610188.2 37 + 145.077 14145993 872 + 146.0848 15668317 965 + 158.0487 1453172 89 + 159.0563 5117367 315 + 159.0929 1161470.6 71 + 161.0727 1537869.9 94 + 163.0875 1792157 110 + 173.1089 1618994.8 99 + 203.1196 1939689.4 119 + 204.1267 7301721 450 + 205.1343 6910009.5 426 + 208.0983 1214265.2 74 + 231.1136 13371470 824 + 249.1249 2209564.2 136 + 321.1831 4735095 291 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143055.txt b/Eawag/MSBNK-Eawag-EQ01143055.txt new file mode 100644 index 00000000000..b02e8a06a25 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143055.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-Eawag-EQ01143055 +RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11430 +CH$NAME: Uvinul-LR +CH$NAME: 2-ethoxyethyl 2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H26N2O4 +CH$EXACT_MASS: 322.1893 +CH$SMILES: CCOCCOC(=O)C(=C1CCCC(=C1)NCCCOC)C#N +CH$IUPAC: InChI=1S/C17H26N2O4/c1-3-22-10-11-23-17(20)16(13-18)14-6-4-7-15(12-14)19-8-5-9-21-2/h12,19H,3-11H2,1-2H3 +CH$LINK: PUBCHEM CID:78041312 +CH$LINK: INCHIKEY NPNDSRGIZUPLNP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-349 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.732 min +MS$FOCUSED_ION: BASE_PEAK 321.1817 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-014i-3900000000-c0949986929bb9375e73 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.014 C2H3O2- 1 59.0139 2.17 + 61.0296 C2H5O2- 1 61.0295 1.55 + 65.9985 C3NO- 1 65.9985 -0.57 + 76.0194 C5H2N- 1 76.0193 1.36 + 89.0146 C5HN2- 1 89.0145 0.52 + 90.0351 C6H4N- 1 90.0349 1.46 + 92.0505 C6H6N- 1 92.0506 -0.49 + 104.0378 C6H4N2- 1 104.038 -1.5 + 105.0461 C6H5N2- 1 105.0458 2.43 + 117.0458 C7H5N2- 1 117.0458 -0.15 + 118.0537 C7H6N2- 1 118.0536 0.35 + 128.1083 C7H14NO- 1 128.1081 1.46 + 130.0171 C7H2N2O- 1 130.0173 -1.21 + 130.0538 C8H6N2- 1 130.0536 1.07 + 131.0613 C8H7N2- 1 131.0615 -1.24 + 132.0691 C8H8N2- 1 132.0693 -1.22 + 133.0769 C8H9N2- 1 133.0771 -1.77 + 134.0616 C8H8NO- 1 134.0611 3.42 + 143.0616 C9H7N2- 1 143.0615 1.2 + 144.0697 C9H8N2- 1 144.0693 2.55 + 145.077 C9H9N2- 1 145.0771 -0.65 + 146.085 C9H10N2- 1 146.0849 0.18 + 159.0567 C9H7N2O- 1 159.0564 2.25 + 159.093 C10H11N2- 1 159.0928 1.33 + 161.0719 C9H9N2O- 1 161.072 -1.08 + 162.0926 C10H12NO- 1 162.0924 0.71 + 163.088 C9H11N2O- 1 163.0877 1.85 + 173.1076 C11H13N2- 1 173.1084 -4.58 + 175.0511 C9H7N2O2- 1 175.0513 -0.98 + 203.1195 C12H15N2O- 1 203.119 2.72 + 231.1143 C13H15N2O2- 1 231.1139 1.53 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 59.014 2117209.8 107 + 61.0296 709682.7 36 + 65.9985 17803304 903 + 76.0194 1268797.1 64 + 89.0146 4723811 239 + 90.0351 873921.4 44 + 92.0505 5018783.5 254 + 104.0378 4730594 240 + 105.0461 963174.6 48 + 117.0458 19278658 978 + 118.0537 19675432 999 + 128.1083 1261851.6 64 + 130.0171 2745306 139 + 130.0538 1242058.5 63 + 131.0613 2406530.8 122 + 132.0691 3183418 161 + 133.0769 6636825 336 + 134.0616 1449124.5 73 + 143.0616 595966.9 30 + 144.0697 1494239.4 75 + 145.077 12501410 634 + 146.085 8799597 446 + 159.0567 2066536.6 104 + 159.093 1287793.1 65 + 161.0719 682218.8 34 + 162.0926 654620.7 33 + 163.088 1131576 57 + 173.1076 660206.6 33 + 175.0511 1506225.6 76 + 203.1195 1290706 65 + 231.1143 1986314.2 100 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143056.txt b/Eawag/MSBNK-Eawag-EQ01143056.txt new file mode 100644 index 00000000000..174d19adb7e --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143056.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ01143056 +RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11430 +CH$NAME: Uvinul-LR +CH$NAME: 2-ethoxyethyl 2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H26N2O4 +CH$EXACT_MASS: 322.1893 +CH$SMILES: CCOCCOC(=O)C(=C1CCCC(=C1)NCCCOC)C#N +CH$IUPAC: InChI=1S/C17H26N2O4/c1-3-22-10-11-23-17(20)16(13-18)14-6-4-7-15(12-14)19-8-5-9-21-2/h12,19H,3-11H2,1-2H3 +CH$LINK: PUBCHEM CID:78041312 +CH$LINK: INCHIKEY NPNDSRGIZUPLNP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-349 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.732 min +MS$FOCUSED_ION: BASE_PEAK 321.1817 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-014i-5900000000-7fc917f3a4b219f6f2a0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.56 + 59.0138 C2H3O2- 1 59.0139 -0.54 + 63.0115 C4HN- 1 63.0114 1.46 + 64.0192 C4H2N- 1 64.0193 -1.55 + 65.9985 C3NO- 1 65.9985 -0.68 + 76.0193 C5H2N- 1 76.0193 0.96 + 89.0145 C5HN2- 1 89.0145 -0.34 + 90.0349 C6H4N- 1 90.0349 -0.23 + 92.0506 C6H6N- 1 92.0506 -0.15 + 102.022 C6H2N2- 1 102.0223 -2.96 + 104.0379 C6H4N2- 1 104.038 -0.55 + 105.0455 C6H5N2- 1 105.0458 -2.73 + 116.0509 C8H6N- 1 116.0506 3.19 + 117.0457 C7H5N2- 1 117.0458 -0.67 + 118.0536 C7H6N2- 1 118.0536 -0.36 + 130.0176 C7H2N2O- 1 130.0173 2.54 + 130.054 C8H6N2- 1 130.0536 2.83 + 131.0615 C8H7N2- 1 131.0615 -0.07 + 132.0692 C8H8N2- 1 132.0693 -0.65 + 133.0771 C8H9N2- 1 133.0771 -0.51 + 134.0612 C8H8NO- 1 134.0611 0.46 + 143.0621 C9H7N2- 1 143.0615 4.51 + 145.077 C9H9N2- 1 145.0771 -0.96 + 146.0844 C9H10N2- 1 146.0849 -3.89 + 159.0564 C9H7N2O- 1 159.0564 0.14 + 163.0876 C9H11N2O- 1 163.0877 -0.39 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 50.0036 1317307.2 60 + 59.0138 3019633 139 + 63.0115 955456.7 44 + 64.0192 722652.9 33 + 65.9985 18358818 848 + 76.0193 1032464.9 47 + 89.0145 9305082 429 + 90.0349 1213860.6 56 + 92.0506 7247664.5 334 + 102.022 953813.3 44 + 104.0379 5098234 235 + 105.0455 2734292.5 126 + 116.0509 981546.1 45 + 117.0457 21623858 999 + 118.0536 13207173 610 + 130.0176 1728806 79 + 130.054 1391539.2 64 + 131.0615 2836695 131 + 132.0692 1423405.9 65 + 133.0771 4733479 218 + 134.0612 749874.2 34 + 143.0621 876000.4 40 + 145.077 8496424 392 + 146.0844 2857713.2 132 + 159.0564 1191081.5 55 + 163.0876 1214019.9 56 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143057.txt b/Eawag/MSBNK-Eawag-EQ01143057.txt new file mode 100644 index 00000000000..c5a25cecbef --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143057.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Eawag-EQ01143057 +RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11430 +CH$NAME: Uvinul-LR +CH$NAME: 2-ethoxyethyl 2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H26N2O4 +CH$EXACT_MASS: 322.1893 +CH$SMILES: CCOCCOC(=O)C(=C1CCCC(=C1)NCCCOC)C#N +CH$IUPAC: InChI=1S/C17H26N2O4/c1-3-22-10-11-23-17(20)16(13-18)14-6-4-7-15(12-14)19-8-5-9-21-2/h12,19H,3-11H2,1-2H3 +CH$LINK: PUBCHEM CID:78041312 +CH$LINK: INCHIKEY NPNDSRGIZUPLNP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-349 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.732 min +MS$FOCUSED_ION: BASE_PEAK 321.1817 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-014r-9200000000-e672a93b9e90435c6ae0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 0.21 + 59.0137 C2H3O2- 1 59.0139 -2.09 + 63.0115 C4HN- 1 63.0114 1.58 + 64.0194 C4H2N- 1 64.0193 2.27 + 65.9985 C3NO- 1 65.9985 -0.45 + 76.0194 C5H2N- 1 76.0193 1.56 + 89.0144 C5HN2- 1 89.0145 -0.94 + 90.035 C6H4N- 1 90.0349 0.7 + 92.0505 C6H6N- 1 92.0506 -0.49 + 104.038 C6H4N2- 1 104.038 -0.4 + 104.0506 C7H6N- 1 104.0506 0.16 + 105.0458 C6H5N2- 1 105.0458 0.11 + 117.0457 C7H5N2- 1 117.0458 -0.8 + 118.0537 C7H6N2- 1 118.0536 0.61 + 131.0619 C8H7N2- 1 131.0615 2.95 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 50.0036 1809330.6 107 + 59.0137 2698866.8 160 + 63.0115 1753166.9 104 + 64.0194 2071769 123 + 65.9985 16815228 999 + 76.0194 1006237.3 59 + 89.0144 15566938 924 + 90.035 1643198.9 97 + 92.0505 3249419 193 + 104.038 1128513.2 67 + 104.0506 594747.7 35 + 105.0458 922874 54 + 117.0457 8954849 532 + 118.0537 1758452.2 104 + 131.0619 938839.5 55 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143058.txt b/Eawag/MSBNK-Eawag-EQ01143058.txt new file mode 100644 index 00000000000..d09dddfe8a4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143058.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01143058 +RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11430 +CH$NAME: Uvinul-LR +CH$NAME: 2-ethoxyethyl 2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H26N2O4 +CH$EXACT_MASS: 322.1893 +CH$SMILES: CCOCCOC(=O)C(=C1CCCC(=C1)NCCCOC)C#N +CH$IUPAC: InChI=1S/C17H26N2O4/c1-3-22-10-11-23-17(20)16(13-18)14-6-4-7-15(12-14)19-8-5-9-21-2/h12,19H,3-11H2,1-2H3 +CH$LINK: PUBCHEM CID:78041312 +CH$LINK: INCHIKEY NPNDSRGIZUPLNP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-349 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.732 min +MS$FOCUSED_ION: BASE_PEAK 321.1817 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-014r-9000000000-d2c68db8372566329250 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -1.09 + 59.014 C2H3O2- 1 59.0139 2.56 + 62.0035 C4N- 1 62.0036 -1.52 + 63.0114 C4HN- 1 63.0114 -0.36 + 64.0193 C4H2N- 1 64.0193 0.6 + 65.9985 C3NO- 1 65.9985 -0.68 + 76.0195 C5H2N- 1 76.0193 2.97 + 89.0145 C5HN2- 1 89.0145 -0.51 + 90.0352 C6H4N- 1 90.0349 2.56 + 92.0506 C6H6N- 1 92.0506 0.09 + 117.0455 C7H5N2- 1 117.0458 -3.15 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 50.0036 3721102.5 254 + 59.014 1526026 104 + 62.0035 1159191.5 79 + 63.0114 2370818.8 161 + 64.0193 2855700.8 195 + 65.9985 14621638 999 + 76.0195 689338.5 47 + 89.0145 13690894 935 + 90.0352 699425.8 47 + 92.0506 834609.2 57 + 117.0455 2306514 157 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143059.txt b/Eawag/MSBNK-Eawag-EQ01143059.txt new file mode 100644 index 00000000000..c4143a7db50 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143059.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Eawag-EQ01143059 +RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11430 +CH$NAME: Uvinul-LR +CH$NAME: 2-ethoxyethyl 2-cyano-2-[3-(3-methoxypropylamino)cyclohex-2-en-1-ylidene]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H26N2O4 +CH$EXACT_MASS: 322.1893 +CH$SMILES: CCOCCOC(=O)C(=C1CCCC(=C1)NCCCOC)C#N +CH$IUPAC: InChI=1S/C17H26N2O4/c1-3-22-10-11-23-17(20)16(13-18)14-6-4-7-15(12-14)19-8-5-9-21-2/h12,19H,3-11H2,1-2H3 +CH$LINK: PUBCHEM CID:78041312 +CH$LINK: INCHIKEY NPNDSRGIZUPLNP-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-349 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.732 min +MS$FOCUSED_ION: BASE_PEAK 321.1817 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.182 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-02ti-9000000000-62e7be78494df4c6f466 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0036 C3N- 1 50.0036 -0.63 + 59.014 C2H3O2- 1 59.0139 2.05 + 62.0035 C4N- 1 62.0036 -1.34 + 63.0113 C4HN- 1 63.0114 -2.3 + 64.0194 C4H2N- 1 64.0193 2.62 + 65.9985 C3NO- 1 65.9985 -0.57 + 89.0145 C5HN2- 1 89.0145 -0.77 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 50.0036 3256935 251 + 59.014 834372.1 64 + 62.0035 2605261.2 201 + 63.0113 2262768.2 174 + 64.0194 2139932 165 + 65.9985 12921819 999 + 89.0145 9666737 747 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143101.txt b/Eawag/MSBNK-Eawag-EQ01143101.txt new file mode 100644 index 00000000000..5ddeb368aff --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143101.txt @@ -0,0 +1,41 @@ +ACCESSION: MSBNK-Eawag-EQ01143101 +RECORD_TITLE: Metolachlor-TP SYN547977; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11431 +CH$NAME: Metolachlor-TP SYN547977 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H20ClNO3 +CH$EXACT_MASS: 297.1132 +CH$SMILES: ClCC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O +CH$IUPAC: InChI=1S/C15H20ClNO3/c1-10-6-5-7-13(12(3)18)15(10)17(14(19)8-16)11(2)9-20-4/h5-7,11H,8-9H2,1-4H3 +CH$LINK: INCHIKEY JQPYVRCWJNISTB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.762 min +MS$FOCUSED_ION: BASE_PEAK 298.1202 +MS$FOCUSED_ION: PRECURSOR_M/Z 298.1204 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-014i-0090000000-acede51d8ebc526c42dc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 266.0943 C14H17ClNO2+ 1 266.0942 0.2 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 266.0943 689641856 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143102.txt b/Eawag/MSBNK-Eawag-EQ01143102.txt new file mode 100644 index 00000000000..200f4e58dea --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143102.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Eawag-EQ01143102 +RECORD_TITLE: Metolachlor-TP SYN547977; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11431 +CH$NAME: Metolachlor-TP SYN547977 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H20ClNO3 +CH$EXACT_MASS: 297.1132 +CH$SMILES: ClCC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O +CH$IUPAC: InChI=1S/C15H20ClNO3/c1-10-6-5-7-13(12(3)18)15(10)17(14(19)8-16)11(2)9-20-4/h5-7,11H,8-9H2,1-4H3 +CH$LINK: INCHIKEY JQPYVRCWJNISTB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.762 min +MS$FOCUSED_ION: BASE_PEAK 298.1202 +MS$FOCUSED_ION: PRECURSOR_M/Z 298.1204 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-014i-0090000000-589357a375f713bd0ab9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0647 C4H9O+ 1 73.0648 -1.77 + 172.112 C12H14N+ 1 172.1121 -0.5 + 186.1273 C13H16N+ 1 186.1277 -2.04 + 190.1227 C12H16NO+ 1 190.1226 0.28 + 208.0532 C11H11ClNO+ 1 208.0524 4.19 + 266.0942 C14H17ClNO2+ 1 266.0942 -0.14 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 73.0647 4177264.8 5 + 172.112 14284701 17 + 186.1273 9807998 12 + 190.1227 27305396 34 + 208.0532 4042105.2 5 + 266.0942 800324864 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143103.txt b/Eawag/MSBNK-Eawag-EQ01143103.txt new file mode 100644 index 00000000000..24291799e45 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143103.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Eawag-EQ01143103 +RECORD_TITLE: Metolachlor-TP SYN547977; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11431 +CH$NAME: Metolachlor-TP SYN547977 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H20ClNO3 +CH$EXACT_MASS: 297.1132 +CH$SMILES: ClCC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O +CH$IUPAC: InChI=1S/C15H20ClNO3/c1-10-6-5-7-13(12(3)18)15(10)17(14(19)8-16)11(2)9-20-4/h5-7,11H,8-9H2,1-4H3 +CH$LINK: INCHIKEY JQPYVRCWJNISTB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.762 min +MS$FOCUSED_ION: BASE_PEAK 298.1202 +MS$FOCUSED_ION: PRECURSOR_M/Z 298.1204 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-014i-0890000000-8d607cdaa7a595160710 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0648 C4H9O+ 1 73.0648 0.53 + 131.0729 C9H9N+ 1 131.073 -0.09 + 132.0809 C9H10N+ 1 132.0808 0.84 + 134.06 C8H8NO+ 1 134.06 -0.46 + 134.0964 C9H12N+ 1 134.0964 0.16 + 144.0804 C10H10N+ 1 144.0808 -2.71 + 145.0885 C10H11N+ 1 145.0886 -0.46 + 146.0963 C10H12N+ 1 146.0964 -0.65 + 147.1042 C10H13N+ 1 147.1043 -0.21 + 148.1122 C10H14N+ 1 148.1121 0.73 + 150.0914 C9H12NO+ 1 150.0913 0.11 + 157.0888 C11H11N+ 1 157.0886 1.35 + 158.0964 C11H12N+ 1 158.0964 -0.09 + 162.1277 C11H16N+ 1 162.1277 -0.11 + 171.104 C12H13N+ 1 171.1043 -1.68 + 172.1121 C12H14N+ 1 172.1121 0.12 + 174.0915 C11H12NO+ 1 174.0913 0.73 + 184.0523 C9H11ClNO+ 2 184.0524 -0.19 + 186.1279 C13H16N+ 1 186.1277 0.83 + 190.1227 C12H16NO+ 1 190.1226 0.12 + 208.0526 C11H11ClNO+ 2 208.0524 1.11 + 248.0843 C14H15ClNO+ 1 248.0837 2.58 + 266.0944 C14H17ClNO2+ 1 266.0942 0.55 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 73.0648 9009837 26 + 131.0729 2720170.8 7 + 132.0809 6152018.5 18 + 134.06 6899724.5 20 + 134.0964 4068250 11 + 144.0804 8396786 24 + 145.0885 2816053.2 8 + 146.0963 10007008 29 + 147.1042 6104421.5 17 + 148.1122 29592930 86 + 150.0914 2178682.2 6 + 157.0888 5819169 17 + 158.0964 5284232 15 + 162.1277 5225601 15 + 171.104 11535572 33 + 172.1121 154089584 451 + 174.0915 2359171 6 + 184.0523 4368254 12 + 186.1279 39297008 115 + 190.1227 64532028 188 + 208.0526 29004912 84 + 248.0843 7627557.5 22 + 266.0944 341138208 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143104.txt b/Eawag/MSBNK-Eawag-EQ01143104.txt new file mode 100644 index 00000000000..f35b2ef5355 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143104.txt @@ -0,0 +1,101 @@ +ACCESSION: MSBNK-Eawag-EQ01143104 +RECORD_TITLE: Metolachlor-TP SYN547977; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11431 +CH$NAME: Metolachlor-TP SYN547977 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H20ClNO3 +CH$EXACT_MASS: 297.1132 +CH$SMILES: ClCC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O +CH$IUPAC: InChI=1S/C15H20ClNO3/c1-10-6-5-7-13(12(3)18)15(10)17(14(19)8-16)11(2)9-20-4/h5-7,11H,8-9H2,1-4H3 +CH$LINK: INCHIKEY JQPYVRCWJNISTB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.762 min +MS$FOCUSED_ION: BASE_PEAK 298.1202 +MS$FOCUSED_ION: PRECURSOR_M/Z 298.1204 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-00di-0910000000-03a0794cd8b28d15a75d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0647 C4H9O+ 1 73.0648 -0.62 + 76.9788 C2H2ClO+ 1 76.9789 -1.18 + 105.0698 C8H9+ 1 105.0699 -0.77 + 107.0725 C7H9N+ 1 107.073 -4.36 + 108.0809 C7H10N+ 1 108.0808 1.61 + 130.065 C9H8N+ 1 130.0651 -1.16 + 131.0732 C9H9N+ 1 131.073 1.77 + 132.0805 C9H10N+ 1 132.0808 -2.28 + 134.06 C8H8NO+ 1 134.06 -0.34 + 134.0966 C9H12N+ 1 134.0964 1.53 + 144.0804 C10H10N+ 1 144.0808 -2.81 + 146.0962 C10H12N+ 1 146.0964 -1.59 + 147.1043 C10H13N+ 1 147.1043 0 + 148.1121 C10H14N+ 1 148.1121 0.32 + 150.0914 C9H12NO+ 1 150.0913 0.11 + 154.0655 C11H8N+ 1 154.0651 2.3 + 157.0884 C11H11N+ 1 157.0886 -1.18 + 158.0969 C11H12N+ 1 158.0964 2.81 + 160.0757 C10H10NO+ 1 160.0757 -0.19 + 162.1278 C11H16N+ 1 162.1277 0.46 + 170.0964 C12H12N+ 1 170.0964 0 + 171.1046 C12H13N+ 1 171.1043 1.98 + 172.1121 C12H14N+ 1 172.1121 -0.05 + 173.0833 C11H11NO+ 1 173.0835 -1.4 + 174.0915 C11H12NO+ 1 174.0913 1 + 184.0525 C9H11ClNO+ 2 184.0524 0.97 + 186.128 C13H16N+ 1 186.1277 1.65 + 190.1225 C12H16NO+ 1 190.1226 -0.76 + 208.0522 C11H11ClNO+ 2 208.0524 -0.58 + 248.0835 C14H15ClNO+ 1 248.0837 -0.87 + 266.0944 C14H17ClNO2+ 1 266.0942 0.55 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 73.0647 12771368 51 + 76.9788 6958879.5 28 + 105.0698 16276597 65 + 107.0725 1725008.9 6 + 108.0809 3194705.2 12 + 130.065 2843812.2 11 + 131.0732 10770187 43 + 132.0805 15175920 61 + 134.06 15792241 63 + 134.0966 8375224 33 + 144.0804 15271734 61 + 146.0962 9591945 38 + 147.1043 7183608 28 + 148.1121 51275444 206 + 150.0914 3199787.5 12 + 154.0655 2622664.2 10 + 157.0884 17842840 71 + 158.0969 4423313 17 + 160.0757 2811747.5 11 + 162.1278 6082571.5 24 + 170.0964 3275002.8 13 + 171.1046 12900031 51 + 172.1121 248070672 999 + 173.0833 3464042.2 13 + 174.0915 6383106.5 25 + 184.0525 6196164.5 24 + 186.128 15520591 62 + 190.1225 20272906 81 + 208.0522 50494524 203 + 248.0835 5910584 23 + 266.0944 47613788 191 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143105.txt b/Eawag/MSBNK-Eawag-EQ01143105.txt new file mode 100644 index 00000000000..4512dec2ba2 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143105.txt @@ -0,0 +1,115 @@ +ACCESSION: MSBNK-Eawag-EQ01143105 +RECORD_TITLE: Metolachlor-TP SYN547977; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11431 +CH$NAME: Metolachlor-TP SYN547977 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H20ClNO3 +CH$EXACT_MASS: 297.1132 +CH$SMILES: ClCC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O +CH$IUPAC: InChI=1S/C15H20ClNO3/c1-10-6-5-7-13(12(3)18)15(10)17(14(19)8-16)11(2)9-20-4/h5-7,11H,8-9H2,1-4H3 +CH$LINK: INCHIKEY JQPYVRCWJNISTB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.762 min +MS$FOCUSED_ION: BASE_PEAK 298.1202 +MS$FOCUSED_ION: PRECURSOR_M/Z 298.1204 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-00di-0900000000-da662714a07b10453c69 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.049 C3H7O+ 1 59.0491 -2.02 + 73.0649 C4H9O+ 1 73.0648 1.47 + 76.9789 C2H2ClO+ 1 76.9789 0.2 + 79.0543 C6H7+ 1 79.0542 0.41 + 91.0542 C7H7+ 1 91.0542 -0.02 + 103.0542 C8H7+ 1 103.0542 0.16 + 105.0699 C8H9+ 1 105.0699 0.47 + 106.0653 C7H8N+ 1 106.0651 1.79 + 107.0728 C7H9N+ 1 107.073 -1.44 + 108.0807 C7H10N+ 1 108.0808 -0.79 + 117.0574 C8H7N+ 1 117.0573 0.81 + 119.073 C8H9N+ 1 119.073 0.04 + 120.0808 C8H10N+ 1 120.0808 0.04 + 130.0656 C9H8N+ 1 130.0651 3.3 + 131.0732 C9H9N+ 1 131.073 1.54 + 132.081 C9H10N+ 1 132.0808 1.65 + 133.0886 C9H11N+ 1 133.0886 0.04 + 134.0603 C8H8NO+ 1 134.06 1.93 + 134.0962 C9H12N+ 1 134.0964 -2 + 144.0808 C10H10N+ 1 144.0808 0.05 + 146.0965 C10H12N+ 1 146.0964 0.29 + 147.1041 C10H13N+ 1 147.1043 -1.15 + 148.112 C10H14N+ 1 148.1121 -0.19 + 150.091 C9H12NO+ 1 150.0913 -2.53 + 154.0652 C11H8N+ 1 154.0651 0.22 + 156.081 C11H10N+ 1 156.0808 1.24 + 157.0888 C11H11N+ 1 157.0886 1.06 + 158.0965 C11H12N+ 1 158.0964 0.39 + 160.0759 C10H10NO+ 1 160.0757 1.53 + 162.1278 C11H16N+ 1 162.1277 0.74 + 170.0969 C12H12N+ 1 170.0964 2.51 + 171.1042 C12H13N+ 1 171.1043 -0.16 + 172.1121 C12H14N+ 1 172.1121 0.21 + 173.083 C11H11NO+ 1 173.0835 -2.9 + 174.0914 C11H12NO+ 1 174.0913 0.29 + 184.0525 C9H11ClNO+ 2 184.0524 0.97 + 190.1229 C12H16NO+ 1 190.1226 1.4 + 208.0528 C11H11ClNO+ 2 208.0524 2.06 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 59.049 2165217 10 + 73.0649 12787539 62 + 76.9789 7007521.5 34 + 79.0543 4482103.5 21 + 91.0542 4305474.5 21 + 103.0542 2027958.9 9 + 105.0699 45854964 223 + 106.0653 4210656.5 20 + 107.0728 4854809.5 23 + 108.0807 8427759 41 + 117.0574 4394964.5 21 + 119.073 1599834.2 7 + 120.0808 18530774 90 + 130.0656 9303607 45 + 131.0732 14844168 72 + 132.081 17214100 84 + 133.0886 4162226 20 + 134.0603 15609497 76 + 134.0962 9326409 45 + 144.0808 17667230 86 + 146.0965 7662646 37 + 147.1041 2716432.5 13 + 148.112 32777916 159 + 150.091 1988143.6 9 + 154.0652 7520511 36 + 156.081 5480793.5 26 + 157.0888 33388164 162 + 158.0965 5348651 26 + 160.0759 2656030.8 12 + 162.1278 2742925.8 13 + 170.0969 4324857.5 21 + 171.1042 11213105 54 + 172.1121 204719568 999 + 173.083 4740779.5 23 + 174.0914 5774607 28 + 184.0525 3657691.5 17 + 190.1229 2923116.8 14 + 208.0528 21420180 104 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143106.txt b/Eawag/MSBNK-Eawag-EQ01143106.txt new file mode 100644 index 00000000000..d9ed6052e29 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143106.txt @@ -0,0 +1,111 @@ +ACCESSION: MSBNK-Eawag-EQ01143106 +RECORD_TITLE: Metolachlor-TP SYN547977; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11431 +CH$NAME: Metolachlor-TP SYN547977 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H20ClNO3 +CH$EXACT_MASS: 297.1132 +CH$SMILES: ClCC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O +CH$IUPAC: InChI=1S/C15H20ClNO3/c1-10-6-5-7-13(12(3)18)15(10)17(14(19)8-16)11(2)9-20-4/h5-7,11H,8-9H2,1-4H3 +CH$LINK: INCHIKEY JQPYVRCWJNISTB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.762 min +MS$FOCUSED_ION: BASE_PEAK 298.1202 +MS$FOCUSED_ION: PRECURSOR_M/Z 298.1204 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-05fr-0900000000-ee9e9481a139dec8db7c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0648 C4H9O+ 1 73.0648 -0.41 + 76.9791 C2H2ClO+ 1 76.9789 2.58 + 77.0386 C6H5+ 1 77.0386 0.7 + 79.0544 C6H7+ 1 79.0542 1.66 + 91.0543 C7H7+ 1 91.0542 0.57 + 95.0491 C6H7O+ 1 95.0491 -0.03 + 103.0543 C8H7+ 1 103.0542 0.53 + 105.0699 C8H9+ 1 105.0699 -0.04 + 106.065 C7H8N+ 1 106.0651 -0.94 + 107.0729 C7H9N+ 1 107.073 -0.22 + 108.081 C7H10N+ 1 108.0808 2.17 + 115.0545 C9H7+ 1 115.0542 1.96 + 117.0575 C8H7N+ 1 117.0573 1.59 + 118.065 C8H8N+ 1 118.0651 -0.74 + 119.0731 C8H9N+ 1 119.073 1.33 + 120.0809 C8H10N+ 1 120.0808 1.38 + 129.07 C10H9+ 1 129.0699 0.69 + 130.0654 C9H8N+ 1 130.0651 1.89 + 131.0731 C9H9N+ 1 131.073 1.07 + 132.0807 C9H10N+ 1 132.0808 -0.43 + 133.089 C9H11N+ 1 133.0886 2.67 + 134.06 C8H8NO+ 1 134.06 -0.46 + 134.0966 C9H12N+ 1 134.0964 1.07 + 142.0654 C10H8N+ 1 142.0651 2.06 + 144.0809 C10H10N+ 1 144.0808 0.68 + 146.0964 C10H12N+ 1 146.0964 -0.02 + 148.1118 C10H14N+ 1 148.1121 -1.64 + 154.0651 C11H8N+ 1 154.0651 0.03 + 156.0804 C11H10N+ 1 156.0808 -2.28 + 157.0887 C11H11N+ 1 157.0886 0.38 + 160.0759 C10H10NO+ 1 160.0757 1.15 + 170.0969 C12H12N+ 1 170.0964 2.78 + 172.1121 C12H14N+ 1 172.1121 0.21 + 173.0836 C11H11NO+ 1 173.0835 0.63 + 174.091 C11H12NO+ 1 174.0913 -1.72 + 208.052 C11H11ClNO+ 2 208.0524 -1.97 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 73.0648 8339673.5 64 + 76.9791 6943445.5 53 + 77.0386 3409220.2 26 + 79.0544 13282090 102 + 91.0543 9034265 69 + 95.0491 2098310.2 16 + 103.0543 8204720 63 + 105.0699 52129084 403 + 106.065 7185880.5 55 + 107.0729 8287796.5 64 + 108.081 13369485 103 + 115.0545 4386812.5 33 + 117.0575 10655957 82 + 118.065 4047454.5 31 + 119.0731 4456986.5 34 + 120.0809 20218598 156 + 129.07 5692011 44 + 130.0654 13102654 101 + 131.0731 14574317 112 + 132.0807 18165454 140 + 133.089 3060949.8 23 + 134.06 10268767 79 + 134.0966 6299201 48 + 142.0654 3318932.5 25 + 144.0809 17645500 136 + 146.0964 4053307.2 31 + 148.1118 11272798 87 + 154.0651 13096263 101 + 156.0804 7678759.5 59 + 157.0887 41141816 318 + 160.0759 3226401.2 24 + 170.0969 5536976 42 + 172.1121 129013240 999 + 173.0836 2041427.4 15 + 174.091 3461286 26 + 208.052 4585030.5 35 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143107.txt b/Eawag/MSBNK-Eawag-EQ01143107.txt new file mode 100644 index 00000000000..25130373fa9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143107.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Eawag-EQ01143107 +RECORD_TITLE: Metolachlor-TP SYN547977; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11431 +CH$NAME: Metolachlor-TP SYN547977 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H20ClNO3 +CH$EXACT_MASS: 297.1132 +CH$SMILES: ClCC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O +CH$IUPAC: InChI=1S/C15H20ClNO3/c1-10-6-5-7-13(12(3)18)15(10)17(14(19)8-16)11(2)9-20-4/h5-7,11H,8-9H2,1-4H3 +CH$LINK: INCHIKEY JQPYVRCWJNISTB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.762 min +MS$FOCUSED_ION: BASE_PEAK 298.1202 +MS$FOCUSED_ION: PRECURSOR_M/Z 298.1204 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0a6r-3900000000-88938f36c8045c1dcb09 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 1.35 + 65.0385 C5H5+ 1 65.0386 -1.26 + 73.065 C4H9O+ 2 73.0648 2.3 + 77.0385 C6H5+ 1 77.0386 -1.48 + 79.0542 C6H7+ 1 79.0542 -0.36 + 91.0542 C7H7+ 1 91.0542 -0.19 + 93.0573 C6H7N+ 1 93.0573 -0.43 + 95.0491 C6H7O+ 1 95.0491 -0.03 + 103.0543 C8H7+ 1 103.0542 1.04 + 105.0698 C8H9+ 1 105.0699 -0.69 + 106.0652 C7H8N+ 1 106.0651 0.42 + 107.0728 C7H9N+ 1 107.073 -1.22 + 108.0808 C7H10N+ 1 108.0808 0.48 + 115.0544 C9H7+ 1 115.0542 1.23 + 116.0621 C9H8+ 1 116.0621 0.84 + 117.0572 C8H7N+ 1 117.0573 -0.69 + 118.0652 C8H8N+ 1 118.0651 0.94 + 119.0732 C8H9N+ 1 119.073 1.77 + 120.0804 C8H10N+ 1 120.0808 -3.07 + 128.0626 C10H8+ 1 128.0621 4.62 + 129.0699 C10H9+ 1 129.0699 0.22 + 130.0651 C9H8N+ 1 130.0651 -0.34 + 131.0729 C9H9N+ 1 131.073 -0.33 + 132.0808 C9H10N+ 1 132.0808 0.03 + 134.0596 C8H8NO+ 1 134.06 -3.3 + 142.0653 C10H8N+ 1 142.0651 1.53 + 143.073 C10H9N+ 1 143.073 0.56 + 144.0808 C10H10N+ 1 144.0808 0.15 + 154.0654 C11H8N+ 1 154.0651 1.91 + 156.081 C11H10N+ 1 156.0808 1.34 + 157.0886 C11H11N+ 1 157.0886 -0.21 + 170.0961 C12H12N+ 1 170.0964 -1.79 + 171.1046 C12H13N+ 1 171.1043 2.25 + 172.1122 C12H14N+ 1 172.1121 0.83 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 53.0386 4998766 147 + 65.0385 2105733.8 62 + 73.065 2415288.5 71 + 77.0385 17151146 506 + 79.0542 30371988 896 + 91.0542 26995476 797 + 93.0573 9374017 276 + 95.0491 7805097.5 230 + 103.0543 18573608 548 + 105.0698 22455790 663 + 106.0652 7845686.5 231 + 107.0728 3632096.5 107 + 108.0808 4511995.5 133 + 115.0544 16630227 491 + 116.0621 7847433 231 + 117.0572 17248866 509 + 118.0652 5394028.5 159 + 119.0732 5514715.5 162 + 120.0804 9132319 269 + 128.0626 3998539 118 + 129.0699 5164258.5 152 + 130.0651 17699500 522 + 131.0729 7999508 236 + 132.0808 8610790 254 + 134.0596 2411184 71 + 142.0653 6672485.5 197 + 143.073 2391917.2 70 + 144.0808 7909417.5 233 + 154.0654 8552713 252 + 156.081 19002068 561 + 157.0886 33832124 999 + 170.0961 6600897.5 194 + 171.1046 9256638 273 + 172.1122 20382196 601 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143108.txt b/Eawag/MSBNK-Eawag-EQ01143108.txt new file mode 100644 index 00000000000..982034a993d --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143108.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Eawag-EQ01143108 +RECORD_TITLE: Metolachlor-TP SYN547977; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11431 +CH$NAME: Metolachlor-TP SYN547977 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H20ClNO3 +CH$EXACT_MASS: 297.1132 +CH$SMILES: ClCC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O +CH$IUPAC: InChI=1S/C15H20ClNO3/c1-10-6-5-7-13(12(3)18)15(10)17(14(19)8-16)11(2)9-20-4/h5-7,11H,8-9H2,1-4H3 +CH$LINK: INCHIKEY JQPYVRCWJNISTB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.762 min +MS$FOCUSED_ION: BASE_PEAK 298.1202 +MS$FOCUSED_ION: PRECURSOR_M/Z 298.1204 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-016u-8900000000-ac19c4763aee728f5652 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.023 C4H3+ 1 51.0229 0.81 + 53.0387 C4H5+ 1 53.0386 2.21 + 65.0387 C5H5+ 1 65.0386 2.02 + 77.0386 C6H5+ 1 77.0386 -0.19 + 79.0542 C6H7+ 1 79.0542 -0.36 + 89.0387 C7H5+ 1 89.0386 1.54 + 90.0463 C7H6+ 1 90.0464 -1.15 + 91.0543 C7H7+ 1 91.0542 0.99 + 93.0574 C6H7N+ 1 93.0573 0.88 + 95.0491 C6H7O+ 1 95.0491 -0.43 + 103.0542 C8H7+ 1 103.0542 -0.29 + 105.07 C8H9+ 1 105.0699 1.05 + 106.0652 C7H8N+ 1 106.0651 0.49 + 115.0543 C9H7+ 1 115.0542 0.7 + 116.0619 C9H8+ 1 116.0621 -1.66 + 117.0572 C8H7N+ 1 117.0573 -1.08 + 118.0654 C8H8N+ 1 118.0651 1.91 + 128.062 C10H8+ 1 128.0621 -0.03 + 129.0702 C10H9+ 1 129.0699 2.23 + 130.0652 C9H8N+ 1 130.0651 0.95 + 131.0731 C9H9N+ 1 131.073 1.19 + 142.0654 C10H8N+ 1 142.0651 2.06 + 144.0809 C10H10N+ 1 144.0808 0.58 + 154.0656 C11H8N+ 1 154.0651 3.2 + 156.0808 C11H10N+ 1 156.0808 -0.03 + 157.0885 C11H11N+ 1 157.0886 -0.5 + 170.0966 C12H12N+ 1 170.0964 1.26 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 51.023 7020574 226 + 53.0387 6011873 193 + 65.0387 11767648 378 + 77.0386 31022686 999 + 79.0542 20349568 655 + 89.0387 4649130 149 + 90.0463 3681247 118 + 91.0543 30172698 971 + 93.0574 6792216.5 218 + 95.0491 16874878 543 + 103.0542 11927637 384 + 105.07 6149509.5 198 + 106.0652 5252626.5 169 + 115.0543 22901068 737 + 116.0619 4417050.5 142 + 117.0572 16831712 542 + 118.0654 4492726 144 + 128.062 6405633 206 + 129.0702 4416168.5 142 + 130.0652 15806402 509 + 131.0731 2329265 75 + 142.0654 6665620.5 214 + 144.0809 2708751.2 87 + 154.0656 5444138 175 + 156.0808 16643548 535 + 157.0885 9705234 312 + 170.0966 2482087 79 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143109.txt b/Eawag/MSBNK-Eawag-EQ01143109.txt new file mode 100644 index 00000000000..49b87ce2729 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143109.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Eawag-EQ01143109 +RECORD_TITLE: Metolachlor-TP SYN547977; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11431 +CH$NAME: Metolachlor-TP SYN547977 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H20ClNO3 +CH$EXACT_MASS: 297.1132 +CH$SMILES: ClCC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O +CH$IUPAC: InChI=1S/C15H20ClNO3/c1-10-6-5-7-13(12(3)18)15(10)17(14(19)8-16)11(2)9-20-4/h5-7,11H,8-9H2,1-4H3 +CH$LINK: INCHIKEY JQPYVRCWJNISTB-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.762 min +MS$FOCUSED_ION: BASE_PEAK 298.1202 +MS$FOCUSED_ION: PRECURSOR_M/Z 298.1204 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-00or-9400000000-00020b1d494b4c2e3dde +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.43 + 53.0386 C4H5+ 1 53.0386 1.14 + 65.0386 C5H5+ 1 65.0386 0.61 + 77.0386 C6H5+ 1 77.0386 0.4 + 79.0541 C6H7+ 1 79.0542 -1.62 + 89.0387 C7H5+ 1 89.0386 1.2 + 90.0464 C7H6+ 1 90.0464 -0.05 + 91.0542 C7H7+ 1 91.0542 -0.44 + 93.0574 C6H7N+ 1 93.0573 1.12 + 95.0492 C6H7O+ 2 95.0491 0.37 + 103.0543 C8H7+ 1 103.0542 0.38 + 106.0651 C7H8N+ 1 106.0651 0.06 + 115.0543 C9H7+ 1 115.0542 0.56 + 117.0574 C8H7N+ 1 117.0573 0.74 + 118.0651 C8H8N+ 1 118.0651 -0.29 + 128.062 C10H8+ 1 128.0621 -0.51 + 130.0653 C9H8N+ 1 130.0651 1.42 + 142.0648 C10H8N+ 1 142.0651 -2.56 + 154.0652 C11H8N+ 1 154.0651 0.22 + 156.081 C11H10N+ 1 156.0808 1.63 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 51.0229 17243378 691 + 53.0386 5527830 221 + 65.0386 20429754 819 + 77.0386 24913782 999 + 79.0541 9193223 368 + 89.0387 11708917 469 + 90.0464 7680320.5 307 + 91.0542 18819226 754 + 93.0574 3451211.2 138 + 95.0492 17135668 687 + 103.0543 7400608 296 + 106.0651 3052900.2 122 + 115.0543 21447348 860 + 117.0574 7720353 309 + 118.0651 1564527.9 62 + 128.062 8438951 338 + 130.0653 9935586 398 + 142.0648 2169878 87 + 154.0652 4057790.2 162 + 156.081 5774176.5 231 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143201.txt b/Eawag/MSBNK-Eawag-EQ01143201.txt new file mode 100644 index 00000000000..d27f0ca4936 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143201.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01143201 +RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11432 +CH$NAME: Lauroyl Lysine +CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H36N2O3 +CH$EXACT_MASS: 328.2726 +CH$SMILES: CCCCCCCCCCCC(=O)NCCCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-15-12-11-13-16(19)18(22)23/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23) +CH$LINK: CAS 52315-75-0 +CH$LINK: PUBCHEM CID:11313447 +CH$LINK: INCHIKEY GYDYJUYZBRGMCC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9488414 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-357 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.161 min +MS$FOCUSED_ION: BASE_PEAK 329.2798 +MS$FOCUSED_ION: PRECURSOR_M/Z 329.2799 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-0009000000-8d07ff0109d56bc9af16 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.0807 C5H10N+ 1 84.0808 -0.39 + 266.248 C17H32NO+ 1 266.2478 0.5 + 283.2739 C17H35N2O+ 1 283.2744 -1.79 + 329.2798 C18H37N2O3+ 1 329.2799 -0.09 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 84.0807 585626.8 7 + 266.248 2925288.8 39 + 283.2739 808461.3 10 + 329.2798 74212376 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143202.txt b/Eawag/MSBNK-Eawag-EQ01143202.txt new file mode 100644 index 00000000000..78b949454f9 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143202.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Eawag-EQ01143202 +RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11432 +CH$NAME: Lauroyl Lysine +CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H36N2O3 +CH$EXACT_MASS: 328.2726 +CH$SMILES: CCCCCCCCCCCC(=O)NCCCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-15-12-11-13-16(19)18(22)23/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23) +CH$LINK: CAS 52315-75-0 +CH$LINK: PUBCHEM CID:11313447 +CH$LINK: INCHIKEY GYDYJUYZBRGMCC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9488414 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-357 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.161 min +MS$FOCUSED_ION: BASE_PEAK 329.2798 +MS$FOCUSED_ION: PRECURSOR_M/Z 329.2799 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-001i-9222000000-d0789bde6b3e52b8871f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.0808 C5H10N+ 1 84.0808 0.16 + 101.1073 C5H13N2+ 1 101.1073 0.12 + 112.0756 C6H10NO+ 1 112.0757 -0.58 + 129.1021 C6H13N2O+ 1 129.1022 -0.72 + 130.0862 C6H12NO2+ 1 130.0863 -0.19 + 147.1129 C6H15N2O2+ 1 147.1128 0.46 + 266.2479 C17H32NO+ 1 266.2478 0.38 + 329.2801 C18H37N2O3+ 1 329.2799 0.56 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 84.0808 40604040 999 + 101.1073 249231.9 6 + 112.0756 190330.9 4 + 129.1021 1570253 38 + 130.0862 3921352 96 + 147.1129 4759490 117 + 266.2479 10887431 267 + 329.2801 11324581 278 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143203.txt b/Eawag/MSBNK-Eawag-EQ01143203.txt new file mode 100644 index 00000000000..572d2dbdec4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143203.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Eawag-EQ01143203 +RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11432 +CH$NAME: Lauroyl Lysine +CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H36N2O3 +CH$EXACT_MASS: 328.2726 +CH$SMILES: CCCCCCCCCCCC(=O)NCCCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-15-12-11-13-16(19)18(22)23/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23) +CH$LINK: CAS 52315-75-0 +CH$LINK: PUBCHEM CID:11313447 +CH$LINK: INCHIKEY GYDYJUYZBRGMCC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9488414 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-357 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.161 min +MS$FOCUSED_ION: BASE_PEAK 329.2798 +MS$FOCUSED_ION: PRECURSOR_M/Z 329.2799 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-001i-9200000000-d8050f0aa2feb4de22c7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.34 + 67.0544 C5H7+ 1 67.0542 2.45 + 71.0856 C5H11+ 1 71.0855 1.05 + 81.07 C6H9+ 1 81.0699 1.94 + 83.0855 C6H11+ 1 83.0855 -0.67 + 84.0808 C5H10N+ 1 84.0808 0.25 + 85.1011 C6H13+ 1 85.1012 -0.66 + 95.0856 C7H11+ 1 95.0855 1 + 101.1074 C5H13N2+ 1 101.1073 0.42 + 109.1011 C8H13+ 1 109.1012 -0.27 + 112.0759 C6H10NO+ 1 112.0757 1.74 + 129.1023 C6H13N2O+ 1 129.1022 0.46 + 130.0862 C6H12NO2+ 1 130.0863 -0.07 + 147.1128 C6H15N2O2+ 1 147.1128 -0.06 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 57.0699 1289242.2 26 + 67.0544 152494.1 3 + 71.0856 702907.2 14 + 81.07 168603.4 3 + 83.0855 165391.8 3 + 84.0808 48764432 999 + 85.1011 644987.6 13 + 95.0856 662762.7 13 + 101.1074 108810.9 2 + 109.1011 394072 8 + 112.0759 308790.3 6 + 129.1023 1148225.2 23 + 130.0862 8248447 168 + 147.1128 2413487.2 49 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143204.txt b/Eawag/MSBNK-Eawag-EQ01143204.txt new file mode 100644 index 00000000000..3a208e5470f --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143204.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ01143204 +RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11432 +CH$NAME: Lauroyl Lysine +CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H36N2O3 +CH$EXACT_MASS: 328.2726 +CH$SMILES: CCCCCCCCCCCC(=O)NCCCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-15-12-11-13-16(19)18(22)23/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23) +CH$LINK: CAS 52315-75-0 +CH$LINK: PUBCHEM CID:11313447 +CH$LINK: INCHIKEY GYDYJUYZBRGMCC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9488414 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-357 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.161 min +MS$FOCUSED_ION: BASE_PEAK 329.2798 +MS$FOCUSED_ION: PRECURSOR_M/Z 329.2799 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-001i-9000000000-d791c0bf985e5ae93ffb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.9 + 56.0495 C3H6N+ 1 56.0495 0.52 + 57.0699 C4H9+ 1 57.0699 0.4 + 67.0543 C5H7+ 1 67.0542 0.63 + 71.0856 C5H11+ 1 71.0855 1.7 + 81.0698 C6H9+ 1 81.0699 -1.17 + 83.0856 C6H11+ 1 83.0855 0.71 + 84.0808 C5H10N+ 1 84.0808 0.06 + 85.101 C6H13+ 1 85.1012 -1.91 + 95.0856 C7H11+ 1 95.0855 0.44 + 109.1012 C8H13+ 1 109.1012 -0.06 + 112.0755 C6H10NO+ 1 112.0757 -1.33 + 129.1022 C6H13N2O+ 1 129.1022 -0.01 + 130.0862 C6H12NO2+ 1 130.0863 -0.31 + 147.1126 C6H15N2O2+ 1 147.1128 -1.31 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 55.0543 315707.5 6 + 56.0495 455779.5 8 + 57.0699 3112724 60 + 67.0543 451557.3 8 + 71.0856 1160292.6 22 + 81.0698 452796.4 8 + 83.0856 206984.1 4 + 84.0808 51667936 999 + 85.101 561822.7 10 + 95.0856 844510 16 + 109.1012 307670.7 5 + 112.0755 193459.1 3 + 129.1022 464337.4 8 + 130.0862 4721130.5 91 + 147.1126 362992.9 7 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143205.txt b/Eawag/MSBNK-Eawag-EQ01143205.txt new file mode 100644 index 00000000000..ccf6a1ce7a1 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143205.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Eawag-EQ01143205 +RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11432 +CH$NAME: Lauroyl Lysine +CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H36N2O3 +CH$EXACT_MASS: 328.2726 +CH$SMILES: CCCCCCCCCCCC(=O)NCCCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-15-12-11-13-16(19)18(22)23/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23) +CH$LINK: CAS 52315-75-0 +CH$LINK: PUBCHEM CID:11313447 +CH$LINK: INCHIKEY GYDYJUYZBRGMCC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9488414 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-357 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.161 min +MS$FOCUSED_ION: BASE_PEAK 329.2798 +MS$FOCUSED_ION: PRECURSOR_M/Z 329.2799 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-001i-9000000000-e421cff78c30752d9bdd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.83 + 56.0495 C3H6N+ 1 56.0495 0.18 + 57.0699 C4H9+ 1 57.0699 0 + 67.0543 C5H7+ 1 67.0542 0.4 + 69.0698 C5H9+ 1 69.0699 -0.58 + 71.0855 C5H11+ 1 71.0855 -0.23 + 81.0698 C6H9+ 1 81.0699 -0.88 + 83.0857 C6H11+ 1 83.0855 1.63 + 84.0808 C5H10N+ 1 84.0808 -0.03 + 85.0647 C5H9O+ 1 85.0648 -1.19 + 85.1013 C6H13+ 1 85.1012 1.76 + 95.0854 C7H11+ 1 95.0855 -1.33 + 109.101 C8H13+ 1 109.1012 -1.45 + 112.0754 C6H10NO+ 1 112.0757 -2.28 + 130.0862 C6H12NO2+ 1 130.0863 -0.66 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 55.0542 604205.9 13 + 56.0495 1283720.1 28 + 57.0699 3295938 73 + 67.0543 900382.3 20 + 69.0698 113481.7 2 + 71.0855 820279.9 18 + 81.0698 366258.8 8 + 83.0857 127644.7 2 + 84.0808 44931412 999 + 85.0647 200308.7 4 + 85.1013 231853.7 5 + 95.0854 620076 13 + 109.101 217371.8 4 + 112.0754 229854.3 5 + 130.0862 1347977.4 29 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143206.txt b/Eawag/MSBNK-Eawag-EQ01143206.txt new file mode 100644 index 00000000000..6dafec9cb45 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143206.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01143206 +RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11432 +CH$NAME: Lauroyl Lysine +CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H36N2O3 +CH$EXACT_MASS: 328.2726 +CH$SMILES: CCCCCCCCCCCC(=O)NCCCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-15-12-11-13-16(19)18(22)23/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23) +CH$LINK: CAS 52315-75-0 +CH$LINK: PUBCHEM CID:11313447 +CH$LINK: INCHIKEY GYDYJUYZBRGMCC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9488414 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-357 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.161 min +MS$FOCUSED_ION: BASE_PEAK 329.2798 +MS$FOCUSED_ION: PRECURSOR_M/Z 329.2799 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-001i-9000000000-89658bb67a223d11ae07 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.9 + 56.0495 C3H6N+ 1 56.0495 -0.1 + 57.0699 C4H9+ 1 57.0699 0.47 + 67.0542 C5H7+ 1 67.0542 0.29 + 71.0855 C5H11+ 1 71.0855 -0.02 + 81.0698 C6H9+ 1 81.0699 -0.79 + 84.0808 C5H10N+ 1 84.0808 0.16 + 85.0651 C5H9O+ 1 85.0648 4.1 + 95.0853 C7H11+ 1 95.0855 -2.05 + 130.0862 C6H12NO2+ 1 130.0863 -0.07 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 55.0543 1088688.8 27 + 56.0495 2629016.2 65 + 57.0699 3532508 88 + 67.0542 1618262 40 + 71.0855 514025.3 12 + 81.0698 442423.1 11 + 84.0808 40101940 999 + 85.0651 141031.7 3 + 95.0853 585931.3 14 + 130.0862 156656.7 3 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143207.txt b/Eawag/MSBNK-Eawag-EQ01143207.txt new file mode 100644 index 00000000000..c24f123320a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143207.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ01143207 +RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11432 +CH$NAME: Lauroyl Lysine +CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H36N2O3 +CH$EXACT_MASS: 328.2726 +CH$SMILES: CCCCCCCCCCCC(=O)NCCCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-15-12-11-13-16(19)18(22)23/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23) +CH$LINK: CAS 52315-75-0 +CH$LINK: PUBCHEM CID:11313447 +CH$LINK: INCHIKEY GYDYJUYZBRGMCC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9488414 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-357 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.161 min +MS$FOCUSED_ION: BASE_PEAK 329.2798 +MS$FOCUSED_ION: PRECURSOR_M/Z 329.2799 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-001i-9000000000-613f5f08083819e1f7e8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 0.07 + 56.0495 C3H6N+ 1 56.0495 0.25 + 57.0699 C4H9+ 1 57.0699 0.47 + 65.0385 C5H5+ 1 65.0386 -1.03 + 67.0543 C5H7+ 1 67.0542 0.52 + 69.0573 C4H7N+ 1 69.0573 -0.65 + 79.0542 C6H7+ 1 79.0542 -0.85 + 81.0699 C6H9+ 1 81.0699 0.53 + 82.0651 C5H8N+ 1 82.0651 0.24 + 84.0808 C5H10N+ 1 84.0808 0.06 + 95.0855 C7H11+ 1 95.0855 0.2 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 55.0542 1369851.2 63 + 56.0495 7018351 324 + 57.0699 1742130.2 80 + 65.0385 185013.6 8 + 67.0543 1907051.1 88 + 69.0573 206488.6 9 + 79.0542 166644.2 7 + 81.0699 267180.2 12 + 82.0651 153169.5 7 + 84.0808 21573742 999 + 95.0855 104682.6 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143208.txt b/Eawag/MSBNK-Eawag-EQ01143208.txt new file mode 100644 index 00000000000..d53b31da9dc --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143208.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01143208 +RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11432 +CH$NAME: Lauroyl Lysine +CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H36N2O3 +CH$EXACT_MASS: 328.2726 +CH$SMILES: CCCCCCCCCCCC(=O)NCCCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-15-12-11-13-16(19)18(22)23/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23) +CH$LINK: CAS 52315-75-0 +CH$LINK: PUBCHEM CID:11313447 +CH$LINK: INCHIKEY GYDYJUYZBRGMCC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9488414 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-357 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.161 min +MS$FOCUSED_ION: BASE_PEAK 329.2798 +MS$FOCUSED_ION: PRECURSOR_M/Z 329.2799 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0a59-9000000000-55c47519164bfa09055a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 2.21 + 55.0542 C4H7+ 1 55.0542 -0.62 + 56.0495 C3H6N+ 1 56.0495 0.04 + 57.0699 C4H9+ 1 57.0699 0.53 + 65.0387 C5H5+ 1 65.0386 2.26 + 67.0543 C5H7+ 1 67.0542 0.4 + 68.0495 C4H6N+ 1 68.0495 0.62 + 69.0573 C4H7N+ 1 69.0573 -0.1 + 82.0653 C5H8N+ 1 82.0651 2.38 + 84.0808 C5H10N+ 1 84.0808 0.25 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 53.0387 134039.8 17 + 55.0542 1474424 188 + 56.0495 7052770 901 + 57.0699 513035.2 65 + 65.0387 278852.5 35 + 67.0543 1538340.2 196 + 68.0495 132330.4 16 + 69.0573 401401.3 51 + 82.0653 188166.2 24 + 84.0808 7817052 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143209.txt b/Eawag/MSBNK-Eawag-EQ01143209.txt new file mode 100644 index 00000000000..af1eeb535dd --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143209.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Eawag-EQ01143209 +RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11432 +CH$NAME: Lauroyl Lysine +CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H36N2O3 +CH$EXACT_MASS: 328.2726 +CH$SMILES: CCCCCCCCCCCC(=O)NCCCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-15-12-11-13-16(19)18(22)23/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23) +CH$LINK: CAS 52315-75-0 +CH$LINK: PUBCHEM CID:11313447 +CH$LINK: INCHIKEY GYDYJUYZBRGMCC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9488414 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-357 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.161 min +MS$FOCUSED_ION: BASE_PEAK 329.2798 +MS$FOCUSED_ION: PRECURSOR_M/Z 329.2799 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0a4i-9000000000-e4ea16a2dff0b809e634 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 1.21 + 55.0543 C4H7+ 1 55.0542 0.48 + 56.0495 C3H6N+ 1 56.0495 0.11 + 65.0387 C5H5+ 1 65.0386 2.14 + 67.0541 C5H7+ 1 67.0542 -2.44 + 68.0495 C4H6N+ 1 68.0495 0.85 + 69.0572 C4H7N+ 1 69.0573 -1.64 + 82.0652 C5H8N+ 1 82.0651 0.89 + 84.0808 C5H10N+ 1 84.0808 0.06 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 53.0386 133287.5 29 + 55.0543 802481.4 177 + 56.0495 4508266.5 999 + 65.0387 210129.7 46 + 67.0541 564488.6 125 + 68.0495 166499 36 + 69.0572 431499.1 95 + 82.0652 126768.1 28 + 84.0808 2044129.9 452 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143251.txt b/Eawag/MSBNK-Eawag-EQ01143251.txt new file mode 100644 index 00000000000..69b5a266cb7 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143251.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Eawag-EQ01143251 +RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11432 +CH$NAME: Lauroyl Lysine +CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H36N2O3 +CH$EXACT_MASS: 328.2726 +CH$SMILES: CCCCCCCCCCCC(=O)NCCCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-15-12-11-13-16(19)18(22)23/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23) +CH$LINK: CAS 52315-75-0 +CH$LINK: PUBCHEM CID:11313447 +CH$LINK: INCHIKEY GYDYJUYZBRGMCC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9488414 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.151 min +MS$FOCUSED_ION: BASE_PEAK 327.2653 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.2653 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-0009000000-67a1ac7bcef55e229a9a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 327.2655 C18H35N2O3- 1 327.2653 0.47 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 327.2655 18397096 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143252.txt b/Eawag/MSBNK-Eawag-EQ01143252.txt new file mode 100644 index 00000000000..d434ff4c351 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143252.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01143252 +RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11432 +CH$NAME: Lauroyl Lysine +CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H36N2O3 +CH$EXACT_MASS: 328.2726 +CH$SMILES: CCCCCCCCCCCC(=O)NCCCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-15-12-11-13-16(19)18(22)23/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23) +CH$LINK: CAS 52315-75-0 +CH$LINK: PUBCHEM CID:11313447 +CH$LINK: INCHIKEY GYDYJUYZBRGMCC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9488414 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.151 min +MS$FOCUSED_ION: BASE_PEAK 327.2653 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.2653 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-0009000000-ab3f7f6b9be5d17ede09 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 145.0982 C6H13N2O2- 1 145.0983 -0.3 + 198.1869 C12H24NO- 1 198.1863 2.65 + 283.2755 C17H35N2O- 1 283.2755 -0.12 + 327.2654 C18H35N2O3- 1 327.2653 0.29 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 145.0982 930299.2 58 + 198.1869 20823.9 1 + 283.2755 77397.7 4 + 327.2654 15780232 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143253.txt b/Eawag/MSBNK-Eawag-EQ01143253.txt new file mode 100644 index 00000000000..386714e6ccb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143253.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Eawag-EQ01143253 +RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11432 +CH$NAME: Lauroyl Lysine +CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H36N2O3 +CH$EXACT_MASS: 328.2726 +CH$SMILES: CCCCCCCCCCCC(=O)NCCCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-15-12-11-13-16(19)18(22)23/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23) +CH$LINK: CAS 52315-75-0 +CH$LINK: PUBCHEM CID:11313447 +CH$LINK: INCHIKEY GYDYJUYZBRGMCC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9488414 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.151 min +MS$FOCUSED_ION: BASE_PEAK 327.2653 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.2653 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004j-0819000000-0c8be91aac41b6d188eb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0773 C5H9N2- 1 97.0771 2.16 + 128.0715 C6H10NO2- 1 128.0717 -1.45 + 145.0982 C6H13N2O2- 1 145.0983 -0.2 + 198.1861 C12H24NO- 1 198.1863 -0.97 + 254.249 C16H32NO- 1 254.2489 0.18 + 266.248 C17H32NO- 1 266.2489 -3.6 + 279.2448 C17H31N2O- 1 279.2442 2.24 + 281.2594 C17H33N2O- 1 281.2598 -1.45 + 283.2754 C17H35N2O- 1 283.2755 -0.44 + 327.2653 C18H35N2O3- 1 327.2653 0.01 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 97.0773 53383.8 9 + 128.0715 118087.1 20 + 145.0982 5009072 889 + 198.1861 377929.2 67 + 254.249 24525.7 4 + 266.248 49403.3 8 + 279.2448 75305.2 13 + 281.2594 119402.5 21 + 283.2754 625126.8 110 + 327.2653 5626358 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143254.txt b/Eawag/MSBNK-Eawag-EQ01143254.txt new file mode 100644 index 00000000000..c6b89868a1a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143254.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Eawag-EQ01143254 +RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11432 +CH$NAME: Lauroyl Lysine +CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H36N2O3 +CH$EXACT_MASS: 328.2726 +CH$SMILES: CCCCCCCCCCCC(=O)NCCCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-15-12-11-13-16(19)18(22)23/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23) +CH$LINK: CAS 52315-75-0 +CH$LINK: PUBCHEM CID:11313447 +CH$LINK: INCHIKEY GYDYJUYZBRGMCC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9488414 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.151 min +MS$FOCUSED_ION: BASE_PEAK 327.2653 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.2653 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0002-0900000000-151b420e0b48d6967d5b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0299 C2H4NO- 1 58.0298 0.83 + 97.0772 C5H9N2- 1 97.0771 0.75 + 99.0929 C5H11N2- 1 99.0928 1.17 + 128.0718 C6H10NO2- 1 128.0717 0.93 + 145.0982 C6H13N2O2- 1 145.0983 -0.41 + 198.1864 C12H24NO- 1 198.1863 0.26 + 254.2491 C16H32NO- 1 254.2489 0.6 + 279.2441 C17H31N2O- 1 279.2442 -0.28 + 281.2607 C17H33N2O- 1 281.2598 2.89 + 283.2757 C17H35N2O- 1 283.2755 0.85 + 327.2654 C18H35N2O3- 1 327.2653 0.38 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 58.0299 33338.3 11 + 97.0772 65297.3 21 + 99.0929 21541.6 7 + 128.0718 94126 31 + 145.0982 3021293.5 999 + 198.1864 306124.9 101 + 254.2491 38570.7 12 + 279.2441 67891.5 22 + 281.2607 40770.5 13 + 283.2757 142982.9 47 + 327.2654 266696.5 88 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143255.txt b/Eawag/MSBNK-Eawag-EQ01143255.txt new file mode 100644 index 00000000000..ad646f0fac4 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143255.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Eawag-EQ01143255 +RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11432 +CH$NAME: Lauroyl Lysine +CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H36N2O3 +CH$EXACT_MASS: 328.2726 +CH$SMILES: CCCCCCCCCCCC(=O)NCCCCC(C(=O)O)N +CH$IUPAC: InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-15-12-11-13-16(19)18(22)23/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23) +CH$LINK: CAS 52315-75-0 +CH$LINK: PUBCHEM CID:11313447 +CH$LINK: INCHIKEY GYDYJUYZBRGMCC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9488414 +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.151 min +MS$FOCUSED_ION: BASE_PEAK 327.2653 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.2653 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0002-0900000000-823fe036dfd76e90ed25 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0299 C2H4NO- 1 58.0298 1.88 + 97.0773 C5H9N2- 1 97.0771 2.01 + 145.0982 C6H13N2O2- 1 145.0983 -0.62 + 198.1864 C12H24NO- 1 198.1863 0.26 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 58.0299 24092.6 25 + 97.0773 25235 26 + 145.0982 937926.4 999 + 198.1864 61852.2 65 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143301.txt b/Eawag/MSBNK-Eawag-EQ01143301.txt new file mode 100644 index 00000000000..9744fbe9880 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143301.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-Eawag-EQ01143301 +RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11433 +CH$NAME: Metolachlor-TP SYN542490 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21NO6S +CH$EXACT_MASS: 343.1090 +CH$SMILES: O=S(=O)(O)CC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O +CH$IUPAC: InChI=1S/C15H21NO6S/c1-10-6-5-7-13(12(3)17)15(10)16(11(2)8-22-4)14(18)9-23(19,20)21/h5-7,11H,8-9H2,1-4H3,(H,19,20,21) +CH$LINK: INCHIKEY PJFBPRJNNJJYAR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.668 min +MS$FOCUSED_ION: BASE_PEAK 344.1159 +MS$FOCUSED_ION: PRECURSOR_M/Z 344.1162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-03di-0009000000-1679fc84aa9f4a560020 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 222.1493 C13H20NO2+ 1 222.1489 1.83 + 246.1492 C15H20NO2+ 1 246.1489 1.47 + 312.0899 C14H18NO5S+ 1 312.09 -0.3 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 222.1493 2972230.8 12 + 246.1492 4233038.5 17 + 312.0899 240556704 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143302.txt b/Eawag/MSBNK-Eawag-EQ01143302.txt new file mode 100644 index 00000000000..268c6c961fa --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143302.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01143302 +RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11433 +CH$NAME: Metolachlor-TP SYN542490 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21NO6S +CH$EXACT_MASS: 343.1090 +CH$SMILES: O=S(=O)(O)CC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O +CH$IUPAC: InChI=1S/C15H21NO6S/c1-10-6-5-7-13(12(3)17)15(10)16(11(2)8-22-4)14(18)9-23(19,20)21/h5-7,11H,8-9H2,1-4H3,(H,19,20,21) +CH$LINK: INCHIKEY PJFBPRJNNJJYAR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.668 min +MS$FOCUSED_ION: BASE_PEAK 344.1159 +MS$FOCUSED_ION: PRECURSOR_M/Z 344.1162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-03di-0089000000-c486ea5478d469af6a8e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0649 C4H9O+ 1 73.0648 2.09 + 150.0909 C9H12NO+ 1 150.0913 -3.14 + 172.1122 C12H14N+ 2 172.1121 0.74 + 174.0915 C11H12NO+ 2 174.0913 1.17 + 190.1226 C12H16NO+ 2 190.1226 -0.2 + 214.1226 C14H16NO+ 2 214.1226 -0.38 + 222.1488 C13H20NO2+ 1 222.1489 -0.29 + 232.1333 C14H18NO2+ 1 232.1332 0.22 + 246.1484 C15H20NO2+ 1 246.1489 -1.94 + 252.0689 C12H14NO3S+ 1 252.0689 -0.04 + 294.0794 C14H16NO4S+ 1 294.0795 -0.3 + 312.09 C14H18NO5S+ 1 312.09 -0.1 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 73.0649 2050215.5 16 + 150.0909 949865.1 7 + 172.1122 2229399.5 17 + 174.0915 2125170.2 16 + 190.1226 3700078.8 29 + 214.1226 56942348 448 + 222.1488 4003073 31 + 232.1333 17389098 136 + 246.1484 800098.2 6 + 252.0689 22440436 176 + 294.0794 21953692 172 + 312.09 126920440 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143303.txt b/Eawag/MSBNK-Eawag-EQ01143303.txt new file mode 100644 index 00000000000..aa5deef2197 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143303.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Eawag-EQ01143303 +RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11433 +CH$NAME: Metolachlor-TP SYN542490 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21NO6S +CH$EXACT_MASS: 343.1090 +CH$SMILES: O=S(=O)(O)CC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O +CH$IUPAC: InChI=1S/C15H21NO6S/c1-10-6-5-7-13(12(3)17)15(10)16(11(2)8-22-4)14(18)9-23(19,20)21/h5-7,11H,8-9H2,1-4H3,(H,19,20,21) +CH$LINK: INCHIKEY PJFBPRJNNJJYAR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.668 min +MS$FOCUSED_ION: BASE_PEAK 344.1159 +MS$FOCUSED_ION: PRECURSOR_M/Z 344.1162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-03di-0390000000-6e3476c7c236bad885c9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0648 C4H9O+ 1 73.0648 0.21 + 132.0806 C9H10N+ 1 132.0808 -1.59 + 146.0968 C10H12N+ 2 146.0964 2.48 + 148.1122 C10H14N+ 2 148.1121 1.04 + 156.0805 C11H10N+ 1 156.0808 -1.5 + 160.0757 C10H10NO+ 2 160.0757 0.29 + 171.1042 C12H13N+ 2 171.1043 -0.25 + 172.1121 C12H14N+ 2 172.1121 -0.14 + 173.0833 C11H11NO+ 1 173.0835 -1.4 + 174.0914 C11H12NO+ 2 174.0913 0.21 + 175.0994 C11H13NO+ 2 175.0992 1.36 + 178.0678 C10H12NS+ 1 178.0685 -4.07 + 188.1071 C12H14NO+ 2 188.107 0.74 + 190.123 C12H16NO+ 2 190.1226 1.65 + 210.0585 C10H12NO2S+ 1 210.0583 0.7 + 214.1227 C14H16NO+ 2 214.1226 0.12 + 216.102 C13H14NO2+ 2 216.1019 0.54 + 222.1495 C13H20NO2+ 1 222.1489 3 + 232.1333 C14H18NO2+ 1 232.1332 0.22 + 246.1122 C14H16NO3+ 2 246.1125 -1.16 + 252.0689 C12H14NO3S+ 1 252.0689 0.14 + 254.049 C11H12NO4S+ 1 254.0482 3.32 + 294.0795 C14H16NO4S+ 1 294.0795 0.11 + 312.0903 C14H18NO5S+ 1 312.09 0.78 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 73.0648 6758105 85 + 132.0806 1303984 16 + 146.0968 2343782 29 + 148.1122 3355632 42 + 156.0805 2399034.8 30 + 160.0757 1456359.5 18 + 171.1042 697405.1 8 + 172.1121 14846788 188 + 173.0833 2149048 27 + 174.0914 11498072 145 + 175.0994 2980761.2 37 + 178.0678 543274.9 6 + 188.1071 7764316.5 98 + 190.123 5837141.5 73 + 210.0585 1615071.6 20 + 214.1227 78851496 999 + 216.102 5429500 68 + 222.1495 932597.4 11 + 232.1333 23369066 296 + 246.1122 2402124.5 30 + 252.0689 41857032 530 + 254.049 1111530.8 14 + 294.0795 6078113.5 77 + 312.0903 8170180 103 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143304.txt b/Eawag/MSBNK-Eawag-EQ01143304.txt new file mode 100644 index 00000000000..d242c301449 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143304.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-Eawag-EQ01143304 +RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11433 +CH$NAME: Metolachlor-TP SYN542490 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21NO6S +CH$EXACT_MASS: 343.1090 +CH$SMILES: O=S(=O)(O)CC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O +CH$IUPAC: InChI=1S/C15H21NO6S/c1-10-6-5-7-13(12(3)17)15(10)16(11(2)8-22-4)14(18)9-23(19,20)21/h5-7,11H,8-9H2,1-4H3,(H,19,20,21) +CH$LINK: INCHIKEY PJFBPRJNNJJYAR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.668 min +MS$FOCUSED_ION: BASE_PEAK 344.1159 +MS$FOCUSED_ION: PRECURSOR_M/Z 344.1162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0229-0930000000-44f51c7879b7008a14d7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0648 C4H9O+ 1 73.0648 -0.31 + 105.0702 C8H9+ 1 105.0699 3.16 + 106.0652 C7H8N+ 1 106.0651 0.28 + 108.0809 C7H10N+ 2 108.0808 1.46 + 118.0652 C8H8N+ 1 118.0651 0.29 + 120.0806 C8H10N+ 1 120.0808 -1.1 + 129.0696 C10H9+ 1 129.0699 -2.39 + 131.0729 C9H9N+ 1 131.073 -0.56 + 132.0807 C9H10N+ 1 132.0808 -0.32 + 134.0603 C8H8NO+ 2 134.06 1.71 + 134.0964 C9H12N+ 1 134.0964 -0.41 + 144.0807 C10H10N+ 1 144.0808 -0.48 + 145.0885 C10H11N+ 1 145.0886 -0.78 + 146.0963 C10H12N+ 1 146.0964 -0.65 + 148.1119 C10H14N+ 1 148.1121 -1.02 + 150.0915 C9H12NO+ 2 150.0913 0.82 + 156.0808 C11H10N+ 2 156.0808 -0.03 + 157.0888 C11H11N+ 2 157.0886 1.15 + 160.0758 C10H10NO+ 2 160.0757 0.48 + 160.1119 C11H14N+ 1 160.1121 -1.29 + 170.0268 C7H8NO2S+ 1 170.027 -1.06 + 170.0962 C12H12N+ 1 170.0964 -1.07 + 171.1041 C12H13N+ 1 171.1043 -1.14 + 172.112 C12H14N+ 2 172.1121 -0.32 + 173.0836 C11H11NO+ 2 173.0835 0.54 + 174.0913 C11H12NO+ 2 174.0913 0.03 + 175.0992 C11H13NO+ 2 175.0992 -0.04 + 178.0692 C10H12NS+ 1 178.0685 3.73 + 188.107 C12H14NO+ 2 188.107 0.01 + 190.1222 C12H16NO+ 1 190.1226 -2.21 + 198.0914 C13H12NO+ 2 198.0913 0.23 + 210.0579 C10H12NO2S+ 1 210.0583 -1.99 + 214.1226 C14H16NO+ 2 214.1226 -0.09 + 216.102 C13H14NO2+ 2 216.1019 0.26 + 232.1335 C14H18NO2+ 1 232.1332 1.21 + 246.1118 C14H16NO3+ 1 246.1125 -2.58 + 252.0689 C12H14NO3S+ 1 252.0689 -0.16 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 73.0648 7560543.5 269 + 105.0702 741063.4 26 + 106.0652 942945.2 33 + 108.0809 1826869.2 65 + 118.0652 1368365.5 48 + 120.0806 974564.6 34 + 129.0696 2234065.5 79 + 131.0729 3521744.8 125 + 132.0807 5214483 185 + 134.0603 1817348.8 64 + 134.0964 884320.1 31 + 144.0807 1234576.1 43 + 145.0885 1064525.1 37 + 146.0963 6590928 234 + 148.1119 6361811.5 226 + 150.0915 2140560.5 76 + 156.0808 13393827 476 + 157.0888 1646972.4 58 + 160.0758 7265687 258 + 160.1119 2488282.2 88 + 170.0268 771891.4 27 + 170.0962 2761411.8 98 + 171.1041 1910174 67 + 172.112 28065092 999 + 173.0836 4445861 158 + 174.0913 26830570 955 + 175.0992 5987604.5 213 + 178.0692 925310.9 32 + 188.107 11246816 400 + 190.1222 1716656 61 + 198.0914 2948501.2 104 + 210.0579 2677093.8 95 + 214.1226 26512392 943 + 216.102 7132382.5 253 + 232.1335 5822584.5 207 + 246.1118 1400384.9 49 + 252.0689 9659232 343 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143305.txt b/Eawag/MSBNK-Eawag-EQ01143305.txt new file mode 100644 index 00000000000..aaaf0f12f42 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143305.txt @@ -0,0 +1,111 @@ +ACCESSION: MSBNK-Eawag-EQ01143305 +RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11433 +CH$NAME: Metolachlor-TP SYN542490 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21NO6S +CH$EXACT_MASS: 343.1090 +CH$SMILES: O=S(=O)(O)CC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O +CH$IUPAC: InChI=1S/C15H21NO6S/c1-10-6-5-7-13(12(3)17)15(10)16(11(2)8-22-4)14(18)9-23(19,20)21/h5-7,11H,8-9H2,1-4H3,(H,19,20,21) +CH$LINK: INCHIKEY PJFBPRJNNJJYAR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.668 min +MS$FOCUSED_ION: BASE_PEAK 344.1159 +MS$FOCUSED_ION: PRECURSOR_M/Z 344.1162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-00di-0900000000-283cc567f5321f2adae5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0647 C4H9O+ 1 73.0648 -0.83 + 105.0699 C8H9+ 1 105.0699 0.54 + 106.0653 C7H8N+ 2 106.0651 1.72 + 107.073 C7H9N+ 1 107.073 0.92 + 108.0808 C7H10N+ 1 108.0808 0.05 + 117.0572 C8H7N+ 1 117.0573 -0.56 + 118.0651 C8H8N+ 1 118.0651 0.04 + 120.0806 C8H10N+ 1 120.0808 -1.16 + 128.0624 C10H8+ 1 128.0621 2.95 + 129.0698 C10H9+ 1 129.0699 -0.49 + 130.0649 C9H8N+ 1 130.0651 -1.4 + 131.073 C9H9N+ 1 131.073 0.02 + 132.0808 C9H10N+ 2 132.0808 0.26 + 134.0964 C9H12N+ 1 134.0964 -0.52 + 144.0811 C10H10N+ 2 144.0808 2.38 + 145.0885 C10H11N+ 1 145.0886 -0.35 + 146.0963 C10H12N+ 1 146.0964 -0.75 + 148.1122 C10H14N+ 2 148.1121 1.04 + 154.0652 C11H8N+ 2 154.0651 0.22 + 156.0807 C11H10N+ 1 156.0808 -0.72 + 157.0887 C11H11N+ 2 157.0886 0.47 + 158.097 C5H18O3S+ 2 158.0971 -0.98 + 160.0756 C10H10NO+ 2 160.0757 -0.47 + 160.1118 C11H14N+ 1 160.1121 -1.86 + 162.092 C4H18O4S+ 2 162.092 -0.08 + 170.0966 C12H12N+ 2 170.0964 1.17 + 171.1044 C12H13N+ 2 171.1043 0.73 + 172.1121 C12H14N+ 2 172.1121 0.39 + 173.0833 C11H11NO+ 1 173.0835 -1.13 + 174.0913 C11H12NO+ 2 174.0913 -0.41 + 175.0992 C11H13NO+ 2 175.0992 0.05 + 188.1072 C12H14NO+ 2 188.107 0.98 + 198.091 C13H12NO+ 1 198.0913 -1.77 + 210.058 C10H12NO2S+ 1 210.0583 -1.69 + 214.1226 C14H16NO+ 2 214.1226 -0.3 + 216.1012 C13H14NO2+ 1 216.1019 -3.06 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 73.0647 4489088 186 + 105.0699 3440097.8 142 + 106.0653 2143196.5 88 + 107.073 1008749.2 41 + 108.0808 2179953.2 90 + 117.0572 1114925 46 + 118.0651 2036544.6 84 + 120.0806 2963508.2 123 + 128.0624 487055.1 20 + 129.0698 5652810 234 + 130.0649 1303820.4 54 + 131.073 5109521.5 212 + 132.0808 9068670 376 + 134.0964 1680527.9 69 + 144.0811 2123300.8 88 + 145.0885 2700044.5 112 + 146.0963 6831294 283 + 148.1122 4153088.5 172 + 154.0652 1050799.8 43 + 156.0807 13123078 544 + 157.0887 3108790.8 129 + 158.097 1505582 62 + 160.0756 10444070 433 + 160.1118 4016326.5 166 + 162.092 847357.6 35 + 170.0966 5093200 211 + 171.1044 1633326 67 + 172.1121 24065076 999 + 173.0833 3732658 154 + 174.0913 17626210 731 + 175.0992 2436526.8 101 + 188.1072 5894602.5 244 + 198.091 1864833.2 77 + 210.058 452083.1 18 + 214.1226 4854339.5 201 + 216.1012 2851591.8 118 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143306.txt b/Eawag/MSBNK-Eawag-EQ01143306.txt new file mode 100644 index 00000000000..d243ce8ec29 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143306.txt @@ -0,0 +1,125 @@ +ACCESSION: MSBNK-Eawag-EQ01143306 +RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11433 +CH$NAME: Metolachlor-TP SYN542490 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21NO6S +CH$EXACT_MASS: 343.1090 +CH$SMILES: O=S(=O)(O)CC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O +CH$IUPAC: InChI=1S/C15H21NO6S/c1-10-6-5-7-13(12(3)17)15(10)16(11(2)8-22-4)14(18)9-23(19,20)21/h5-7,11H,8-9H2,1-4H3,(H,19,20,21) +CH$LINK: INCHIKEY PJFBPRJNNJJYAR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.668 min +MS$FOCUSED_ION: BASE_PEAK 344.1159 +MS$FOCUSED_ION: PRECURSOR_M/Z 344.1162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-05gi-0900000000-c04c029da84b60f75f0d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0649 C4H9O+ 1 73.0648 1.15 + 79.0544 C6H7+ 1 79.0542 1.66 + 91.0544 C7H7+ 1 91.0542 1.41 + 103.0543 C8H7+ 1 103.0542 0.53 + 105.0699 C8H9+ 1 105.0699 0.54 + 106.0651 C7H8N+ 1 106.0651 -0.01 + 107.0729 C7H9N+ 1 107.073 -0.08 + 108.0809 C7H10N+ 1 108.0808 0.69 + 116.0498 C8H6N+ 2 116.0495 2.58 + 117.0574 C8H7N+ 1 117.0573 0.48 + 118.0649 C8H8N+ 1 118.0651 -2.1 + 119.0491 C8H7O+ 1 119.0491 -0.04 + 119.0732 C8H9N+ 2 119.073 1.84 + 120.0808 C8H10N+ 1 120.0808 0.17 + 128.0619 C10H8+ 1 128.0621 -1.1 + 129.07 C10H9+ 1 129.0699 0.81 + 130.0652 C9H8N+ 2 130.0651 0.48 + 131.073 C9H9N+ 2 131.073 0.49 + 132.0808 C9H10N+ 2 132.0808 0.38 + 133.0886 C9H11N+ 1 133.0886 -0.19 + 134.0602 C8H8NO+ 2 134.06 1.14 + 134.0961 C9H12N+ 1 134.0964 -2.57 + 141.0571 C10H7N+ 1 141.0573 -1.29 + 144.0805 C10H10N+ 1 144.0808 -1.86 + 145.0888 C10H11N+ 2 145.0886 1.22 + 146.0601 C9H8NO+ 2 146.06 0.35 + 146.0965 C10H12N+ 2 146.0964 0.6 + 147.0682 C9H9NO+ 2 147.0679 2.34 + 148.1122 C10H14N+ 2 148.1121 0.84 + 154.0653 C11H8N+ 2 154.0651 0.92 + 155.0735 C5H15O3S+ 2 155.0736 -0.67 + 156.0806 C11H10N+ 1 156.0808 -1.01 + 157.0889 C11H11N+ 2 157.0886 1.83 + 158.0604 C4H14O4S+ 2 158.0607 -1.99 + 158.0968 C5H18O3S+ 2 158.0971 -2.14 + 160.0758 C10H10NO+ 2 160.0757 0.39 + 160.1122 C11H14N+ 2 160.1121 0.81 + 170.0965 C12H12N+ 2 170.0964 0.54 + 171.1044 C12H13N+ 2 171.1043 0.82 + 172.1121 C12H14N+ 2 172.1121 -0.14 + 173.0836 C11H11NO+ 2 173.0835 0.28 + 174.0912 C11H12NO+ 2 174.0913 -0.58 + 216.1019 C13H14NO2+ 2 216.1019 -0.24 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 73.0649 2994077.8 189 + 79.0544 1615072.4 102 + 91.0544 2062806.1 130 + 103.0543 1131058.9 71 + 105.0699 5774055 364 + 106.0651 2525019.5 159 + 107.0729 612350.2 38 + 108.0809 2527673.5 159 + 116.0498 2026198 127 + 117.0574 3391827 214 + 118.0649 2949488 186 + 119.0491 955452.6 60 + 119.0732 779529.2 49 + 120.0808 2539364.8 160 + 128.0619 2678759 169 + 129.07 7995314 505 + 130.0652 4147813.2 261 + 131.073 6260912.5 395 + 132.0808 9411259 594 + 133.0886 535770.2 33 + 134.0602 1974093.4 124 + 134.0961 1087412.2 68 + 141.0571 704348.4 44 + 144.0805 4304763 271 + 145.0888 4850868 306 + 146.0601 1172169.6 74 + 146.0965 5524540.5 348 + 147.0682 718442.9 45 + 148.1122 1210891.8 76 + 154.0653 1561671.4 98 + 155.0735 715324.5 45 + 156.0806 9412573 594 + 157.0889 6088704 384 + 158.0604 1296365.6 81 + 158.0968 1166843.8 73 + 160.0758 9263055 585 + 160.1122 3575036 225 + 170.0965 6446072.5 407 + 171.1044 1533126.8 96 + 172.1121 15815563 999 + 173.0836 1371865.5 86 + 174.0912 6897070.5 435 + 216.1019 703964.7 44 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143307.txt b/Eawag/MSBNK-Eawag-EQ01143307.txt new file mode 100644 index 00000000000..1af6b0c1aeb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143307.txt @@ -0,0 +1,129 @@ +ACCESSION: MSBNK-Eawag-EQ01143307 +RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11433 +CH$NAME: Metolachlor-TP SYN542490 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21NO6S +CH$EXACT_MASS: 343.1090 +CH$SMILES: O=S(=O)(O)CC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O +CH$IUPAC: InChI=1S/C15H21NO6S/c1-10-6-5-7-13(12(3)17)15(10)16(11(2)8-22-4)14(18)9-23(19,20)21/h5-7,11H,8-9H2,1-4H3,(H,19,20,21) +CH$LINK: INCHIKEY PJFBPRJNNJJYAR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.668 min +MS$FOCUSED_ION: BASE_PEAK 344.1159 +MS$FOCUSED_ION: PRECURSOR_M/Z 344.1162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0563-1900000000-fc84ce4b295a5ceaf9f6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0387 C4H5+ 1 53.0386 2.72 + 65.0387 C5H5+ 1 65.0386 2.14 + 73.0648 C4H9O+ 1 73.0648 0.63 + 77.0387 C6H5+ 1 77.0386 0.99 + 79.0543 C6H7+ 1 79.0542 1.28 + 91.0543 C7H7+ 1 91.0542 0.65 + 93.0573 C6H7N+ 1 93.0573 -0.43 + 95.0493 C6H7O+ 1 95.0491 1.57 + 103.0541 C8H7+ 1 103.0542 -1.32 + 104.0497 C7H6N+ 2 104.0495 2.62 + 105.0698 C8H9+ 1 105.0699 -0.26 + 106.0652 C7H8N+ 1 106.0651 1.14 + 108.0807 C7H10N+ 1 108.0808 -0.72 + 115.0542 C9H7+ 1 115.0542 -0.1 + 116.0497 C8H6N+ 2 116.0495 1.59 + 116.0622 C9H8+ 1 116.0621 0.91 + 117.0574 C8H7N+ 1 117.0573 0.68 + 118.065 C8H8N+ 1 118.0651 -0.87 + 119.0496 C8H7O+ 1 119.0491 4 + 120.0807 C8H10N+ 1 120.0808 -0.59 + 127.0541 C10H7+ 1 127.0542 -1.18 + 128.0506 C3H12O3S+ 1 128.0502 3.53 + 128.0619 C10H8+ 1 128.0621 -0.86 + 129.0697 C10H9+ 1 129.0699 -1.2 + 130.0651 C9H8N+ 1 130.0651 -0.11 + 131.0729 C9H9N+ 1 131.073 -0.68 + 132.0807 C9H10N+ 1 132.0808 -0.2 + 134.0603 C8H8NO+ 2 134.06 1.59 + 140.0496 C10H6N+ 2 140.0495 1.19 + 141.0575 C10H7N+ 2 141.0573 1.31 + 142.0658 C4H14O3S+ 2 142.0658 -0.01 + 143.0733 C10H9N+ 2 143.073 2.27 + 144.0807 C10H10N+ 1 144.0808 -0.69 + 145.0885 C10H11N+ 1 145.0886 -0.56 + 154.0651 C11H8N+ 2 154.0651 -0.47 + 155.0736 C5H15O3S+ 2 155.0736 -0.57 + 156.0809 C11H10N+ 2 156.0808 0.56 + 157.0886 C11H11N+ 2 157.0886 -0.11 + 158.0605 C4H14O4S+ 2 158.0607 -1.32 + 158.0962 C11H12N+ 1 158.0964 -1.25 + 160.0756 C10H10NO+ 2 160.0757 -0.47 + 170.0967 C12H12N+ 2 170.0964 1.53 + 171.1048 C12H13N+ 2 171.1043 3.05 + 172.1122 C12H14N+ 2 172.1121 0.66 + 174.0915 C11H12NO+ 2 174.0913 1.08 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 53.0387 531917.4 53 + 65.0387 731671.6 74 + 73.0648 684422 69 + 77.0387 2577462 260 + 79.0543 4588559 464 + 91.0543 7907688.5 799 + 93.0573 783632.1 79 + 95.0493 1482770.6 149 + 103.0541 3904279.2 394 + 104.0497 428889.2 43 + 105.0698 5407238 546 + 106.0652 1958050.6 198 + 108.0807 1159290.9 117 + 115.0542 4503841 455 + 116.0497 2830086.2 286 + 116.0622 1142176.4 115 + 117.0574 7623325.5 771 + 118.065 2923613 295 + 119.0496 1021625.7 103 + 120.0807 1986882.8 200 + 127.0541 497207.1 50 + 128.0506 793043.5 80 + 128.0619 4844978.5 490 + 129.0697 3649152.5 369 + 130.0651 9877386 999 + 131.0729 5775076.5 584 + 132.0807 4314199 436 + 134.0603 589690.3 59 + 140.0496 449762.5 45 + 141.0575 1270734.8 128 + 142.0658 2157582 218 + 143.0733 527385 53 + 144.0807 5774257.5 584 + 145.0885 3289091.8 332 + 154.0651 2490003.8 251 + 155.0736 921830.2 93 + 156.0809 4761933.5 481 + 157.0886 5376150.5 543 + 158.0605 662646 67 + 158.0962 645264.9 65 + 160.0756 2884966.5 291 + 170.0967 3404600.2 344 + 171.1048 1384802.6 140 + 172.1122 3395546.8 343 + 174.0915 835561.4 84 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143308.txt b/Eawag/MSBNK-Eawag-EQ01143308.txt new file mode 100644 index 00000000000..f4977da36e6 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143308.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Eawag-EQ01143308 +RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11433 +CH$NAME: Metolachlor-TP SYN542490 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21NO6S +CH$EXACT_MASS: 343.1090 +CH$SMILES: O=S(=O)(O)CC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O +CH$IUPAC: InChI=1S/C15H21NO6S/c1-10-6-5-7-13(12(3)17)15(10)16(11(2)8-22-4)14(18)9-23(19,20)21/h5-7,11H,8-9H2,1-4H3,(H,19,20,21) +CH$LINK: INCHIKEY PJFBPRJNNJJYAR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.668 min +MS$FOCUSED_ION: BASE_PEAK 344.1159 +MS$FOCUSED_ION: PRECURSOR_M/Z 344.1162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-017l-5900000000-267d556641b3a33d906e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0229 C4H3+ 1 51.0229 0.21 + 53.0387 C4H5+ 1 53.0386 2.14 + 65.0386 C5H5+ 1 65.0386 1.08 + 77.0387 C6H5+ 1 77.0386 1.19 + 79.0543 C6H7+ 1 79.0542 0.6 + 89.0387 C7H5+ 1 89.0386 1.29 + 90.0464 C7H6+ 1 90.0464 0.21 + 91.0542 C7H7+ 1 91.0542 -0.44 + 93.0575 C6H7N+ 1 93.0573 2.27 + 95.0492 C6H7O+ 1 95.0491 0.61 + 102.0464 C8H6+ 1 102.0464 0.36 + 103.0542 C8H7+ 1 103.0542 -0.44 + 106.0651 C7H8N+ 1 106.0651 -0.01 + 115.0543 C9H7+ 1 115.0542 0.3 + 116.0495 C8H6N+ 1 116.0495 0.54 + 117.0573 C8H7N+ 1 117.0573 0.35 + 118.0653 C8H8N+ 2 118.0651 1.26 + 127.0543 C10H7+ 1 127.0542 0.2 + 128.0505 C3H12O3S+ 1 128.0502 2.34 + 128.0618 C10H8+ 1 128.0621 -1.82 + 129.0701 C10H9+ 1 129.0699 1.87 + 130.0652 C9H8N+ 2 130.0651 0.48 + 131.0725 C9H9N+ 1 131.073 -3.35 + 132.0808 C9H10N+ 2 132.0808 0.49 + 140.0496 C10H6N+ 2 140.0495 1.19 + 141.0576 C10H7N+ 2 141.0573 2.39 + 142.065 C10H8N+ 1 142.0651 -0.84 + 143.073 C10H9N+ 2 143.073 0.67 + 144.0807 C10H10N+ 1 144.0808 -0.38 + 145.0888 C10H11N+ 2 145.0886 1.43 + 154.065 C11H8N+ 1 154.0651 -0.96 + 156.081 C11H10N+ 2 156.0808 1.14 + 170.0967 C12H12N+ 2 170.0964 1.89 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 51.0229 1051393.9 92 + 53.0387 1252367 109 + 65.0386 3948843.8 345 + 77.0387 6215313.5 544 + 79.0543 3937713.2 344 + 89.0387 2176217.2 190 + 90.0464 1839449.8 161 + 91.0542 11407162 999 + 93.0575 1121610.6 98 + 95.0492 3136492 274 + 102.0464 478086.4 41 + 103.0542 4735444 414 + 106.0651 1263257.9 110 + 115.0543 7308455 640 + 116.0495 2035455.1 178 + 117.0573 8007950 701 + 118.0653 1702390.2 149 + 127.0543 784541.4 68 + 128.0505 834460.9 73 + 128.0618 4980668 436 + 129.0701 1220258.8 106 + 130.0652 10381846 909 + 131.0725 2277591 199 + 132.0808 725186.4 63 + 140.0496 1168977.1 102 + 141.0576 937901.3 82 + 142.065 1373589.1 120 + 143.073 946686.2 82 + 144.0807 5573326 488 + 145.0888 578702.1 50 + 154.065 2092595.4 183 + 156.081 2760002.5 241 + 170.0967 584273.1 51 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143309.txt b/Eawag/MSBNK-Eawag-EQ01143309.txt new file mode 100644 index 00000000000..c1345197674 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143309.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Eawag-EQ01143309 +RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11433 +CH$NAME: Metolachlor-TP SYN542490 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21NO6S +CH$EXACT_MASS: 343.1090 +CH$SMILES: O=S(=O)(O)CC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O +CH$IUPAC: InChI=1S/C15H21NO6S/c1-10-6-5-7-13(12(3)17)15(10)16(11(2)8-22-4)14(18)9-23(19,20)21/h5-7,11H,8-9H2,1-4H3,(H,19,20,21) +CH$LINK: INCHIKEY PJFBPRJNNJJYAR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-372 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.668 min +MS$FOCUSED_ION: BASE_PEAK 344.1159 +MS$FOCUSED_ION: PRECURSOR_M/Z 344.1162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-014l-9500000000-571c82b2cab782a0a681 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0228 C4H3+ 1 51.0229 -1.66 + 53.0386 C4H5+ 1 53.0386 0.63 + 65.0386 C5H5+ 1 65.0386 -0.09 + 77.0386 C6H5+ 1 77.0386 0.1 + 79.0544 C6H7+ 1 79.0542 2.72 + 89.0386 C7H5+ 1 89.0386 0.69 + 90.0465 C7H6+ 1 90.0464 1.39 + 91.0543 C7H7+ 1 91.0542 0.4 + 95.0491 C6H7O+ 1 95.0491 -0.27 + 103.0542 C8H7+ 1 103.0542 -0.29 + 104.0498 C7H6N+ 2 104.0495 2.98 + 115.0544 C9H7+ 1 115.0542 1.49 + 117.0573 C8H7N+ 1 117.0573 0.09 + 128.0507 C3H12O3S+ 1 128.0502 4.13 + 128.0622 C10H8+ 1 128.0621 1.28 + 130.0651 C9H8N+ 1 130.0651 -0.57 + 142.0654 C10H8N+ 2 142.0651 1.74 + 154.0651 C11H8N+ 2 154.0651 -0.07 + 156.0805 C11H10N+ 1 156.0808 -1.6 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 51.0228 2398566.2 316 + 53.0386 1215928.2 160 + 65.0386 6553545.5 863 + 77.0386 6492037 855 + 79.0544 1746948.5 230 + 89.0386 4623608.5 609 + 90.0465 3013467 397 + 91.0543 7580049.5 999 + 95.0491 4282405.5 564 + 103.0542 3718045.8 490 + 104.0498 755211.1 99 + 115.0544 5304991 699 + 117.0573 3669416.8 483 + 128.0507 833552.5 109 + 128.0622 2623894.5 345 + 130.0651 5129981 676 + 142.0654 539686.4 71 + 154.0651 1451745.8 191 + 156.0805 598632.4 78 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143351.txt b/Eawag/MSBNK-Eawag-EQ01143351.txt new file mode 100644 index 00000000000..ab6e61c7439 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143351.txt @@ -0,0 +1,43 @@ +ACCESSION: MSBNK-Eawag-EQ01143351 +RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11433 +CH$NAME: Metolachlor-TP SYN542490 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21NO6S +CH$EXACT_MASS: 343.1090 +CH$SMILES: O=S(=O)(O)CC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O +CH$IUPAC: InChI=1S/C15H21NO6S/c1-10-6-5-7-13(12(3)17)15(10)16(11(2)8-22-4)14(18)9-23(19,20)21/h5-7,11H,8-9H2,1-4H3,(H,19,20,21) +CH$LINK: INCHIKEY PJFBPRJNNJJYAR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.678 min +MS$FOCUSED_ION: BASE_PEAK 342.1014 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.1017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0006-0009000000-139b0fb4de9e238549c8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 192.0339 C6H10NO4S- 1 192.0336 1.58 + 342.1018 C15H20NO6S- 1 342.1017 0.31 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 192.0339 3178836.2 2 + 342.1018 1497691392 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143352.txt b/Eawag/MSBNK-Eawag-EQ01143352.txt new file mode 100644 index 00000000000..f134425d5cb --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143352.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Eawag-EQ01143352 +RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11433 +CH$NAME: Metolachlor-TP SYN542490 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21NO6S +CH$EXACT_MASS: 343.1090 +CH$SMILES: O=S(=O)(O)CC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O +CH$IUPAC: InChI=1S/C15H21NO6S/c1-10-6-5-7-13(12(3)17)15(10)16(11(2)8-22-4)14(18)9-23(19,20)21/h5-7,11H,8-9H2,1-4H3,(H,19,20,21) +CH$LINK: INCHIKEY PJFBPRJNNJJYAR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.678 min +MS$FOCUSED_ION: BASE_PEAK 342.1014 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.1017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-0006-0309000000-7c5e61a9f122320f93af +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 76.9705 CHO2S- 1 76.9703 2.48 + 79.9575 O3S- 1 79.9574 1.09 + 94.981 CH3O3S- 1 94.9808 2.14 + 118.9681 C2HNO3S- 1 118.9683 -0.99 + 119.9761 C2H2NO3S- 1 119.9761 -0.21 + 120.9601 C2HO4S- 1 120.9601 0.18 + 149.0608 C9H9O2- 1 149.0608 0.01 + 192.0336 C6H10NO4S- 1 192.0336 -0.09 + 220.1342 C13H18NO2- 1 220.1343 -0.67 + 262.1448 C15H20NO3- 1 262.1449 -0.14 + 270.0438 C11H12NO5S- 1 270.0442 -1.4 + 342.1017 C15H20NO6S- 1 342.1017 0.13 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 76.9705 3908716.8 3 + 79.9575 26137098 25 + 94.981 6417026 6 + 118.9681 21336838 20 + 119.9761 42070500 40 + 120.9601 106944944 102 + 149.0608 61250504 58 + 192.0336 131779912 126 + 220.1342 4837928 4 + 262.1448 7199616 6 + 270.0438 4496199.5 4 + 342.1017 1039041408 999 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143353.txt b/Eawag/MSBNK-Eawag-EQ01143353.txt new file mode 100644 index 00000000000..d40d30ce26b --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143353.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Eawag-EQ01143353 +RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11433 +CH$NAME: Metolachlor-TP SYN542490 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21NO6S +CH$EXACT_MASS: 343.1090 +CH$SMILES: O=S(=O)(O)CC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O +CH$IUPAC: InChI=1S/C15H21NO6S/c1-10-6-5-7-13(12(3)17)15(10)16(11(2)8-22-4)14(18)9-23(19,20)21/h5-7,11H,8-9H2,1-4H3,(H,19,20,21) +CH$LINK: INCHIKEY PJFBPRJNNJJYAR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.678 min +MS$FOCUSED_ION: BASE_PEAK 342.1014 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.1017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-00vm-3901000000-749569d70786d03612e6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 76.9703 CHO2S- 1 76.9703 0.3 + 79.9574 O3S- 1 79.9574 -0.15 + 80.9652 HO3S- 1 80.9652 0.57 + 93.973 CH2O3S- 1 93.973 -0.31 + 94.9808 CH3O3S- 1 94.9808 -0.11 + 118.9682 C2HNO3S- 1 118.9683 -0.41 + 119.9761 C2H2NO3S- 1 119.9761 -0.27 + 120.9601 C2HO4S- 1 120.9601 -0.07 + 149.0607 C9H9O2- 1 149.0608 -0.5 + 170.0976 C12H12N- 2 170.0975 0.42 + 192.0335 C6H10NO4S- 1 192.0336 -0.72 + 220.1347 C13H18NO2- 1 220.1343 1.97 + 262.1454 C15H20NO3- 1 262.1449 1.95 + 270.045 C11H12NO5S- 1 270.0442 3.01 + 342.1016 C15H20NO6S- 1 342.1017 -0.31 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 76.9703 37015740 133 + 79.9574 253388464 915 + 80.9652 7063060.5 25 + 93.973 4174970.5 15 + 94.9808 22620888 81 + 118.9682 106499264 384 + 119.9761 91537656 330 + 120.9601 213405584 771 + 149.0607 276501888 999 + 170.0976 5724346.5 20 + 192.0335 68556384 247 + 220.1347 20038212 72 + 262.1454 12811377 46 + 270.045 7280627.5 26 + 342.1016 120231464 434 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143354.txt b/Eawag/MSBNK-Eawag-EQ01143354.txt new file mode 100644 index 00000000000..fd432443e55 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143354.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01143354 +RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11433 +CH$NAME: Metolachlor-TP SYN542490 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21NO6S +CH$EXACT_MASS: 343.1090 +CH$SMILES: O=S(=O)(O)CC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O +CH$IUPAC: InChI=1S/C15H21NO6S/c1-10-6-5-7-13(12(3)17)15(10)16(11(2)8-22-4)14(18)9-23(19,20)21/h5-7,11H,8-9H2,1-4H3,(H,19,20,21) +CH$LINK: INCHIKEY PJFBPRJNNJJYAR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.678 min +MS$FOCUSED_ION: BASE_PEAK 342.1014 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.1017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004j-8900000000-aff01106728e4be50e75 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 76.9702 CHO2S- 1 76.9703 -0.4 + 79.9573 O3S- 1 79.9574 -0.24 + 80.9652 HO3S- 1 80.9652 -0.19 + 93.9731 CH2O3S- 1 93.973 1.23 + 94.9808 CH3O3S- 1 94.9808 -0.67 + 107.0502 C7H7O- 1 107.0502 -0.67 + 118.9682 C2HNO3S- 1 118.9683 -0.16 + 119.9761 C2H2NO3S- 1 119.9761 -0.14 + 120.9601 C2HO4S- 1 120.9601 -0.01 + 149.0607 C9H9O2- 1 149.0608 -0.4 + 170.0972 C12H12N- 1 170.0975 -1.64 + 172.0767 C11H10NO- 2 172.0768 -0.62 + 192.0336 C6H10NO4S- 1 192.0336 -0.01 + 220.134 C13H18NO2- 1 220.1343 -1.15 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 76.9702 74341048 179 + 79.9573 414591776 999 + 80.9652 5628915 13 + 93.9731 8704220 20 + 94.9808 15722012 37 + 107.0502 14470358 34 + 118.9682 76257408 183 + 119.9761 45584208 109 + 120.9601 110487448 266 + 149.0607 261069200 629 + 170.0972 10455491 25 + 172.0767 4661443 11 + 192.0336 3794849 9 + 220.134 5121695.5 12 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143355.txt b/Eawag/MSBNK-Eawag-EQ01143355.txt new file mode 100644 index 00000000000..2d91c860353 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143355.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Eawag-EQ01143355 +RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11433 +CH$NAME: Metolachlor-TP SYN542490 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21NO6S +CH$EXACT_MASS: 343.1090 +CH$SMILES: O=S(=O)(O)CC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O +CH$IUPAC: InChI=1S/C15H21NO6S/c1-10-6-5-7-13(12(3)17)15(10)16(11(2)8-22-4)14(18)9-23(19,20)21/h5-7,11H,8-9H2,1-4H3,(H,19,20,21) +CH$LINK: INCHIKEY PJFBPRJNNJJYAR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.678 min +MS$FOCUSED_ION: BASE_PEAK 342.1014 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.1017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-9500000000-812aa4000834f9a9d458 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0138 C2H3O2- 1 59.0139 -0.15 + 76.9703 CHO2S- 1 76.9703 0.1 + 79.9574 O3S- 1 79.9574 -0.05 + 80.9649 HO3S- 1 80.9652 -3.01 + 93.9729 CH2O3S- 1 93.973 -0.96 + 94.9809 CH3O3S- 1 94.9808 0.62 + 107.0503 C7H7O- 1 107.0502 0.18 + 118.9682 C2HNO3S- 1 118.9683 -0.22 + 119.9761 C2H2NO3S- 1 119.9761 -0.27 + 120.9601 C2HO4S- 1 120.9601 -0.2 + 149.0607 C9H9O2- 1 149.0608 -0.4 + 170.0976 C12H12N- 2 170.0975 0.69 + 172.0767 C11H10NO- 2 172.0768 -0.71 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 59.0138 12019601 24 + 76.9703 102939064 207 + 79.9574 494917888 999 + 80.9649 3057574.8 6 + 93.9729 13639169 27 + 94.9809 7277746 14 + 107.0503 54231584 109 + 118.9682 64419776 130 + 119.9761 18348342 37 + 120.9601 47751532 96 + 149.0607 157304736 317 + 170.0976 8584466 17 + 172.0767 3034860.5 6 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143356.txt b/Eawag/MSBNK-Eawag-EQ01143356.txt new file mode 100644 index 00000000000..515f9687c32 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143356.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Eawag-EQ01143356 +RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11433 +CH$NAME: Metolachlor-TP SYN542490 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21NO6S +CH$EXACT_MASS: 343.1090 +CH$SMILES: O=S(=O)(O)CC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O +CH$IUPAC: InChI=1S/C15H21NO6S/c1-10-6-5-7-13(12(3)17)15(10)16(11(2)8-22-4)14(18)9-23(19,20)21/h5-7,11H,8-9H2,1-4H3,(H,19,20,21) +CH$LINK: INCHIKEY PJFBPRJNNJJYAR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.678 min +MS$FOCUSED_ION: BASE_PEAK 342.1014 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.1017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-9300000000-6ebbfcb00b5f30a7dc69 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0138 C2H3O2- 1 59.0139 -0.86 + 63.9625 O2S- 1 63.9624 0.72 + 76.9703 CHO2S- 1 76.9703 0 + 79.9574 O3S- 1 79.9574 -0.15 + 80.9651 HO3S- 1 80.9652 -0.66 + 93.973 CH2O3S- 1 93.973 -0.31 + 94.9809 CH3O3S- 1 94.9808 0.38 + 106.042 C7H6O- 1 106.0424 -3.98 + 107.0503 C7H7O- 1 107.0502 0.68 + 118.9683 C2HNO3S- 1 118.9683 0.03 + 119.9765 C2H2NO3S- 1 119.9761 3.29 + 120.9599 C2HO4S- 1 120.9601 -1.33 + 149.0607 C9H9O2- 1 149.0608 -0.6 + 172.0765 C11H10NO- 1 172.0768 -1.86 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 59.0138 19702926 34 + 63.9625 7049802.5 12 + 76.9703 96518472 169 + 79.9574 569547648 999 + 80.9651 3608541 6 + 93.973 17654968 30 + 94.9809 4359538 7 + 106.042 4724905 8 + 107.0503 92346840 161 + 118.9683 41409684 72 + 119.9765 8418279 14 + 120.9599 18617372 32 + 149.0607 74460952 130 + 172.0765 7559057.5 13 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143357.txt b/Eawag/MSBNK-Eawag-EQ01143357.txt new file mode 100644 index 00000000000..3ec7bb36284 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143357.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Eawag-EQ01143357 +RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11433 +CH$NAME: Metolachlor-TP SYN542490 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21NO6S +CH$EXACT_MASS: 343.1090 +CH$SMILES: O=S(=O)(O)CC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O +CH$IUPAC: InChI=1S/C15H21NO6S/c1-10-6-5-7-13(12(3)17)15(10)16(11(2)8-22-4)14(18)9-23(19,20)21/h5-7,11H,8-9H2,1-4H3,(H,19,20,21) +CH$LINK: INCHIKEY PJFBPRJNNJJYAR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.678 min +MS$FOCUSED_ION: BASE_PEAK 342.1014 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.1017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-9100000000-da22fd4531d5ffc6ff9c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0139 C2H3O2- 1 59.0139 0.11 + 63.9624 O2S- 1 63.9624 -0.83 + 76.9702 CHO2S- 1 76.9703 -0.49 + 79.9573 O3S- 1 79.9574 -0.43 + 80.9654 HO3S- 1 80.9652 2.36 + 93.973 CH2O3S- 1 93.973 0.18 + 106.0424 C7H6O- 1 106.0424 -0.09 + 107.0502 C7H7O- 1 107.0502 -0.18 + 118.9681 C2HNO3S- 1 118.9683 -1.7 + 149.0607 C9H9O2- 1 149.0608 -0.91 + 172.0764 C11H10NO- 1 172.0768 -2.31 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 59.0139 13408629 25 + 63.9624 11175811 21 + 76.9702 55882208 105 + 79.9573 531083072 999 + 80.9654 3832700.5 7 + 93.973 18142158 34 + 106.0424 9643802 18 + 107.0502 62231568 117 + 118.9681 9767704 18 + 149.0607 4022633.5 7 + 172.0764 2142893 4 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143358.txt b/Eawag/MSBNK-Eawag-EQ01143358.txt new file mode 100644 index 00000000000..7424a4181c5 --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143358.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Eawag-EQ01143358 +RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11433 +CH$NAME: Metolachlor-TP SYN542490 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21NO6S +CH$EXACT_MASS: 343.1090 +CH$SMILES: O=S(=O)(O)CC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O +CH$IUPAC: InChI=1S/C15H21NO6S/c1-10-6-5-7-13(12(3)17)15(10)16(11(2)8-22-4)14(18)9-23(19,20)21/h5-7,11H,8-9H2,1-4H3,(H,19,20,21) +CH$LINK: INCHIKEY PJFBPRJNNJJYAR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.678 min +MS$FOCUSED_ION: BASE_PEAK 342.1014 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.1017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-9000000000-74ae31f199cba1c44464 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0138 C2H3O2- 1 59.0139 -0.09 + 63.9624 O2S- 1 63.9624 -1.07 + 76.9704 CHO2S- 1 76.9703 1.49 + 79.9573 O3S- 1 79.9574 -0.43 + 93.973 CH2O3S- 1 93.973 -0.15 + 106.0426 C7H6O- 1 106.0424 1.85 + 107.0501 C7H7O- 1 107.0502 -1.24 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 59.0138 3813612.8 9 + 63.9624 14208074 34 + 76.9704 17199308 41 + 79.9573 409718880 999 + 93.973 12275233 29 + 106.0426 4843838.5 11 + 107.0501 14850597 36 +// diff --git a/Eawag/MSBNK-Eawag-EQ01143359.txt b/Eawag/MSBNK-Eawag-EQ01143359.txt new file mode 100644 index 00000000000..9e46796fb5a --- /dev/null +++ b/Eawag/MSBNK-Eawag-EQ01143359.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Eawag-EQ01143359 +RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- +DATE: 2023.06.16 +AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] +LICENSE: CC BY-SA +COPYRIGHT: Copyright (C) Eawag 2023 +COMMENT: CONFIDENCE standard compound +COMMENT: UCHEM_ID 11433 +CH$NAME: Metolachlor-TP SYN542490 +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21NO6S +CH$EXACT_MASS: 343.1090 +CH$SMILES: O=S(=O)(O)CC(=O)N(C(C)COC)c1c(C)cccc1C(C)=O +CH$IUPAC: InChI=1S/C15H21NO6S/c1-10-6-5-7-13(12(3)17)15(10)16(11(2)8-22-4)14(18)9-23(19,20)21/h5-7,11H,8-9H2,1-4H3,(H,19,20,21) +CH$LINK: INCHIKEY PJFBPRJNNJJYAR-UHFFFAOYSA-N +AC$INSTRUMENT: Exploris 240 Orbitrap Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-QFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 17500 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters +AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.678 min +MS$FOCUSED_ION: BASE_PEAK 342.1014 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.1017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1 +PK$SPLASH: splash10-004i-9000000000-5b4e3efa4c24a3ed308e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9625 O2S- 1 63.9624 0.48 + 76.9703 CHO2S- 1 76.9703 0.1 + 79.9573 O3S- 1 79.9574 -0.53 + 93.9733 CH2O3S- 1 93.973 2.7 + 107.0502 C7H7O- 1 107.0502 -0.25 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 63.9625 17835992 72 + 76.9703 4411758 17 + 79.9573 245396608 999 + 93.9733 4669073 19 + 107.0502 2983543.8 12 +// From 78b5e7d62eeb8dc0952948096f411656b6468576 Mon Sep 17 00:00:00 2001 From: Michele Stravs Date: Thu, 10 Aug 2023 13:54:13 +0200 Subject: [PATCH 13/24] fixed problematic records --- Eawag/MSBNK-Eawag-EQ01034501.txt | 2 +- Eawag/MSBNK-Eawag-EQ01034502.txt | 2 +- Eawag/MSBNK-Eawag-EQ01034503.txt | 2 +- Eawag/MSBNK-Eawag-EQ01034504.txt | 2 +- Eawag/MSBNK-Eawag-EQ01034505.txt | 2 +- Eawag/MSBNK-Eawag-EQ01094901.txt | 2 +- Eawag/MSBNK-Eawag-EQ01094902.txt | 2 +- Eawag/MSBNK-Eawag-EQ01094903.txt | 2 +- Eawag/MSBNK-Eawag-EQ01094904.txt | 2 +- Eawag/MSBNK-Eawag-EQ01094905.txt | 2 +- Eawag/MSBNK-Eawag-EQ01094906.txt | 2 +- Eawag/MSBNK-Eawag-EQ01141601.txt | 2 +- Eawag/MSBNK-Eawag-EQ01141602.txt | 2 +- Eawag/MSBNK-Eawag-EQ01141603.txt | 2 +- Eawag/MSBNK-Eawag-EQ01141604.txt | 2 +- Eawag/MSBNK-Eawag-EQ01141605.txt | 2 +- Eawag/MSBNK-Eawag-EQ01141606.txt | 2 +- Eawag/MSBNK-Eawag-EQ01141607.txt | 2 +- Eawag/MSBNK-Eawag-EQ01141608.txt | 2 +- Eawag/MSBNK-Eawag-EQ01141609.txt | 2 +- Eawag/MSBNK-Eawag-EQ01141901.txt | 2 +- Eawag/MSBNK-Eawag-EQ01141902.txt | 2 +- Eawag/MSBNK-Eawag-EQ01141903.txt | 2 +- Eawag/MSBNK-Eawag-EQ01141904.txt | 2 +- Eawag/MSBNK-Eawag-EQ01141905.txt | 2 +- Eawag/MSBNK-Eawag-EQ01141906.txt | 2 +- Eawag/MSBNK-Eawag-EQ01141907.txt | 2 +- Eawag/MSBNK-Eawag-EQ01141951.txt | 2 +- Eawag/MSBNK-Eawag-EQ01141952.txt | 2 +- Eawag/MSBNK-Eawag-EQ01141953.txt | 2 +- Eawag/MSBNK-Eawag-EQ01141954.txt | 2 +- Eawag/MSBNK-Eawag-EQ01141955.txt | 2 +- Eawag/MSBNK-Eawag-EQ01141956.txt | 2 +- Eawag/MSBNK-Eawag-EQ01141957.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142001.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142002.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142003.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142004.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142005.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142006.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142007.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142008.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142009.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142101.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142102.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142103.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142104.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142105.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142106.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142107.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142108.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142201.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142202.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142203.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142204.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142205.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142206.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142207.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142208.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142209.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142401.txt | 4 ++-- Eawag/MSBNK-Eawag-EQ01142402.txt | 4 ++-- Eawag/MSBNK-Eawag-EQ01142403.txt | 4 ++-- Eawag/MSBNK-Eawag-EQ01142404.txt | 4 ++-- Eawag/MSBNK-Eawag-EQ01142405.txt | 4 ++-- Eawag/MSBNK-Eawag-EQ01142406.txt | 4 ++-- Eawag/MSBNK-Eawag-EQ01142407.txt | 4 ++-- Eawag/MSBNK-Eawag-EQ01142408.txt | 4 ++-- Eawag/MSBNK-Eawag-EQ01142409.txt | 4 ++-- Eawag/MSBNK-Eawag-EQ01142501.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142502.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142503.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142504.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142505.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142506.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142507.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142508.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142509.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142701.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142702.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142703.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142704.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142705.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142706.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143001.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143002.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143003.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143004.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143005.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143006.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143007.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143008.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143009.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143051.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143052.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143053.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143054.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143055.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143056.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143057.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143058.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143059.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143101.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143102.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143103.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143104.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143105.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143106.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143107.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143108.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143109.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143201.txt | 4 ++-- Eawag/MSBNK-Eawag-EQ01143202.txt | 4 ++-- Eawag/MSBNK-Eawag-EQ01143203.txt | 4 ++-- Eawag/MSBNK-Eawag-EQ01143204.txt | 4 ++-- Eawag/MSBNK-Eawag-EQ01143205.txt | 4 ++-- Eawag/MSBNK-Eawag-EQ01143206.txt | 4 ++-- Eawag/MSBNK-Eawag-EQ01143207.txt | 4 ++-- Eawag/MSBNK-Eawag-EQ01143208.txt | 4 ++-- Eawag/MSBNK-Eawag-EQ01143209.txt | 4 ++-- Eawag/MSBNK-Eawag-EQ01143251.txt | 4 ++-- Eawag/MSBNK-Eawag-EQ01143252.txt | 4 ++-- Eawag/MSBNK-Eawag-EQ01143253.txt | 4 ++-- Eawag/MSBNK-Eawag-EQ01143254.txt | 4 ++-- Eawag/MSBNK-Eawag-EQ01143255.txt | 4 ++-- Eawag/MSBNK-Eawag-EQ01143301.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143302.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143303.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143304.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143305.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143306.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143307.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143308.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143309.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143351.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143352.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143353.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143354.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143355.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143356.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143357.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143358.txt | 2 +- Eawag/MSBNK-Eawag-EQ01143359.txt | 2 +- 143 files changed, 166 insertions(+), 166 deletions(-) diff --git a/Eawag/MSBNK-Eawag-EQ01034501.txt b/Eawag/MSBNK-Eawag-EQ01034501.txt index 1f394ffd0f5..bcf32fffb59 100644 --- a/Eawag/MSBNK-Eawag-EQ01034501.txt +++ b/Eawag/MSBNK-Eawag-EQ01034501.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01034501 RECORD_TITLE: Triethylene Glycol Monododecyl Ether; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01034502.txt b/Eawag/MSBNK-Eawag-EQ01034502.txt index aa7241dae63..cb48699fb3d 100644 --- a/Eawag/MSBNK-Eawag-EQ01034502.txt +++ b/Eawag/MSBNK-Eawag-EQ01034502.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01034502 RECORD_TITLE: Triethylene Glycol Monododecyl Ether; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01034503.txt b/Eawag/MSBNK-Eawag-EQ01034503.txt index 8b96bd2f009..582c5c83fcd 100644 --- a/Eawag/MSBNK-Eawag-EQ01034503.txt +++ b/Eawag/MSBNK-Eawag-EQ01034503.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01034503 RECORD_TITLE: Triethylene Glycol Monododecyl Ether; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01034504.txt b/Eawag/MSBNK-Eawag-EQ01034504.txt index c20a5bf8764..ac3ff5ca5cf 100644 --- a/Eawag/MSBNK-Eawag-EQ01034504.txt +++ b/Eawag/MSBNK-Eawag-EQ01034504.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01034504 RECORD_TITLE: Triethylene Glycol Monododecyl Ether; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01034505.txt b/Eawag/MSBNK-Eawag-EQ01034505.txt index 940e5146dad..5882d10143e 100644 --- a/Eawag/MSBNK-Eawag-EQ01034505.txt +++ b/Eawag/MSBNK-Eawag-EQ01034505.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01034505 RECORD_TITLE: Triethylene Glycol Monododecyl Ether; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01094901.txt b/Eawag/MSBNK-Eawag-EQ01094901.txt index cf23b9dc5d1..4b8edce6277 100644 --- a/Eawag/MSBNK-Eawag-EQ01094901.txt +++ b/Eawag/MSBNK-Eawag-EQ01094901.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01094901 RECORD_TITLE: S-Methoprene; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01094902.txt b/Eawag/MSBNK-Eawag-EQ01094902.txt index e07059a014d..b9e96c9a1de 100644 --- a/Eawag/MSBNK-Eawag-EQ01094902.txt +++ b/Eawag/MSBNK-Eawag-EQ01094902.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01094902 RECORD_TITLE: S-Methoprene; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01094903.txt b/Eawag/MSBNK-Eawag-EQ01094903.txt index 5bb56bcfa79..b5eeac81226 100644 --- a/Eawag/MSBNK-Eawag-EQ01094903.txt +++ b/Eawag/MSBNK-Eawag-EQ01094903.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01094903 RECORD_TITLE: S-Methoprene; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01094904.txt b/Eawag/MSBNK-Eawag-EQ01094904.txt index a43fba61900..4efc20d9aa7 100644 --- a/Eawag/MSBNK-Eawag-EQ01094904.txt +++ b/Eawag/MSBNK-Eawag-EQ01094904.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01094904 RECORD_TITLE: S-Methoprene; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01094905.txt b/Eawag/MSBNK-Eawag-EQ01094905.txt index 57cf7cae74e..2d66a60213b 100644 --- a/Eawag/MSBNK-Eawag-EQ01094905.txt +++ b/Eawag/MSBNK-Eawag-EQ01094905.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01094905 RECORD_TITLE: S-Methoprene; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01094906.txt b/Eawag/MSBNK-Eawag-EQ01094906.txt index c913774796f..68bd2fe51d1 100644 --- a/Eawag/MSBNK-Eawag-EQ01094906.txt +++ b/Eawag/MSBNK-Eawag-EQ01094906.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01094906 RECORD_TITLE: S-Methoprene; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01141601.txt b/Eawag/MSBNK-Eawag-EQ01141601.txt index 46e630cf67a..eef6826d064 100644 --- a/Eawag/MSBNK-Eawag-EQ01141601.txt +++ b/Eawag/MSBNK-Eawag-EQ01141601.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01141601 RECORD_TITLE: Diroximel Fumarate; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01141602.txt b/Eawag/MSBNK-Eawag-EQ01141602.txt index 7d33f20a81a..b6f8278c820 100644 --- a/Eawag/MSBNK-Eawag-EQ01141602.txt +++ b/Eawag/MSBNK-Eawag-EQ01141602.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01141602 RECORD_TITLE: Diroximel Fumarate; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01141603.txt b/Eawag/MSBNK-Eawag-EQ01141603.txt index 0a6c2eb4c97..4dff0c670c7 100644 --- a/Eawag/MSBNK-Eawag-EQ01141603.txt +++ b/Eawag/MSBNK-Eawag-EQ01141603.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01141603 RECORD_TITLE: Diroximel Fumarate; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01141604.txt b/Eawag/MSBNK-Eawag-EQ01141604.txt index fca549ee0d7..2f8eafce7c6 100644 --- a/Eawag/MSBNK-Eawag-EQ01141604.txt +++ b/Eawag/MSBNK-Eawag-EQ01141604.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01141604 RECORD_TITLE: Diroximel Fumarate; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01141605.txt b/Eawag/MSBNK-Eawag-EQ01141605.txt index 3905f2f54bf..5fa57312d73 100644 --- a/Eawag/MSBNK-Eawag-EQ01141605.txt +++ b/Eawag/MSBNK-Eawag-EQ01141605.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01141605 RECORD_TITLE: Diroximel Fumarate; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01141606.txt b/Eawag/MSBNK-Eawag-EQ01141606.txt index 779dbfb1ab3..aa10bdd18d4 100644 --- a/Eawag/MSBNK-Eawag-EQ01141606.txt +++ b/Eawag/MSBNK-Eawag-EQ01141606.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01141606 RECORD_TITLE: Diroximel Fumarate; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01141607.txt b/Eawag/MSBNK-Eawag-EQ01141607.txt index a0603fe4e37..e96354e4606 100644 --- a/Eawag/MSBNK-Eawag-EQ01141607.txt +++ b/Eawag/MSBNK-Eawag-EQ01141607.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01141607 RECORD_TITLE: Diroximel Fumarate; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01141608.txt b/Eawag/MSBNK-Eawag-EQ01141608.txt index c83e9ca6a92..0eb429c1da0 100644 --- a/Eawag/MSBNK-Eawag-EQ01141608.txt +++ b/Eawag/MSBNK-Eawag-EQ01141608.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01141608 RECORD_TITLE: Diroximel Fumarate; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01141609.txt b/Eawag/MSBNK-Eawag-EQ01141609.txt index 4fabd8c4bca..305ef5567b9 100644 --- a/Eawag/MSBNK-Eawag-EQ01141609.txt +++ b/Eawag/MSBNK-Eawag-EQ01141609.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01141609 RECORD_TITLE: Diroximel Fumarate; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01141901.txt b/Eawag/MSBNK-Eawag-EQ01141901.txt index 2e64fad520f..531854091ff 100644 --- a/Eawag/MSBNK-Eawag-EQ01141901.txt +++ b/Eawag/MSBNK-Eawag-EQ01141901.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01141901 RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01141902.txt b/Eawag/MSBNK-Eawag-EQ01141902.txt index 1b07566f26f..47230ec18ac 100644 --- a/Eawag/MSBNK-Eawag-EQ01141902.txt +++ b/Eawag/MSBNK-Eawag-EQ01141902.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01141902 RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01141903.txt b/Eawag/MSBNK-Eawag-EQ01141903.txt index bd803a18e2f..f40859f133c 100644 --- a/Eawag/MSBNK-Eawag-EQ01141903.txt +++ b/Eawag/MSBNK-Eawag-EQ01141903.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01141903 RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01141904.txt b/Eawag/MSBNK-Eawag-EQ01141904.txt index 61f6c0923b9..6d1d9394401 100644 --- a/Eawag/MSBNK-Eawag-EQ01141904.txt +++ b/Eawag/MSBNK-Eawag-EQ01141904.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01141904 RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01141905.txt b/Eawag/MSBNK-Eawag-EQ01141905.txt index 3bcb61cf9a3..1078d21fbfb 100644 --- a/Eawag/MSBNK-Eawag-EQ01141905.txt +++ b/Eawag/MSBNK-Eawag-EQ01141905.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01141905 RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01141906.txt b/Eawag/MSBNK-Eawag-EQ01141906.txt index d9738123073..0aa2765dd35 100644 --- a/Eawag/MSBNK-Eawag-EQ01141906.txt +++ b/Eawag/MSBNK-Eawag-EQ01141906.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01141906 RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01141907.txt b/Eawag/MSBNK-Eawag-EQ01141907.txt index 0a989568668..b0ce7ccd9a6 100644 --- a/Eawag/MSBNK-Eawag-EQ01141907.txt +++ b/Eawag/MSBNK-Eawag-EQ01141907.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01141907 RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01141951.txt b/Eawag/MSBNK-Eawag-EQ01141951.txt index d2419ca44c6..de6730e08b5 100644 --- a/Eawag/MSBNK-Eawag-EQ01141951.txt +++ b/Eawag/MSBNK-Eawag-EQ01141951.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01141951 RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01141952.txt b/Eawag/MSBNK-Eawag-EQ01141952.txt index 4bfa7ebc592..134fb7feb0a 100644 --- a/Eawag/MSBNK-Eawag-EQ01141952.txt +++ b/Eawag/MSBNK-Eawag-EQ01141952.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01141952 RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01141953.txt b/Eawag/MSBNK-Eawag-EQ01141953.txt index 40cb68447f4..c32fc73a10c 100644 --- a/Eawag/MSBNK-Eawag-EQ01141953.txt +++ b/Eawag/MSBNK-Eawag-EQ01141953.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01141953 RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01141954.txt b/Eawag/MSBNK-Eawag-EQ01141954.txt index 6a8ad0a90b2..0b17e6a15dd 100644 --- a/Eawag/MSBNK-Eawag-EQ01141954.txt +++ b/Eawag/MSBNK-Eawag-EQ01141954.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01141954 RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01141955.txt b/Eawag/MSBNK-Eawag-EQ01141955.txt index 34d039d4e19..603d951d755 100644 --- a/Eawag/MSBNK-Eawag-EQ01141955.txt +++ b/Eawag/MSBNK-Eawag-EQ01141955.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01141955 RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01141956.txt b/Eawag/MSBNK-Eawag-EQ01141956.txt index d12b2aa82c4..c064f8e86f3 100644 --- a/Eawag/MSBNK-Eawag-EQ01141956.txt +++ b/Eawag/MSBNK-Eawag-EQ01141956.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01141956 RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01141957.txt b/Eawag/MSBNK-Eawag-EQ01141957.txt index 8fdd868b1ea..8429e0afef2 100644 --- a/Eawag/MSBNK-Eawag-EQ01141957.txt +++ b/Eawag/MSBNK-Eawag-EQ01141957.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01141957 RECORD_TITLE: Chloralose; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142001.txt b/Eawag/MSBNK-Eawag-EQ01142001.txt index 10216ceaf27..7a65f55aea8 100644 --- a/Eawag/MSBNK-Eawag-EQ01142001.txt +++ b/Eawag/MSBNK-Eawag-EQ01142001.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142001 RECORD_TITLE: TCMTB (Busan); LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142002.txt b/Eawag/MSBNK-Eawag-EQ01142002.txt index 6a4733211c9..3b913045ff3 100644 --- a/Eawag/MSBNK-Eawag-EQ01142002.txt +++ b/Eawag/MSBNK-Eawag-EQ01142002.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142002 RECORD_TITLE: TCMTB (Busan); LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142003.txt b/Eawag/MSBNK-Eawag-EQ01142003.txt index 415977bcafd..3c58007c82a 100644 --- a/Eawag/MSBNK-Eawag-EQ01142003.txt +++ b/Eawag/MSBNK-Eawag-EQ01142003.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142003 RECORD_TITLE: TCMTB (Busan); LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142004.txt b/Eawag/MSBNK-Eawag-EQ01142004.txt index 6cd170c22b9..79abff6f096 100644 --- a/Eawag/MSBNK-Eawag-EQ01142004.txt +++ b/Eawag/MSBNK-Eawag-EQ01142004.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142004 RECORD_TITLE: TCMTB (Busan); LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142005.txt b/Eawag/MSBNK-Eawag-EQ01142005.txt index 2a603c3dfd6..30a4cf498fb 100644 --- a/Eawag/MSBNK-Eawag-EQ01142005.txt +++ b/Eawag/MSBNK-Eawag-EQ01142005.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142005 RECORD_TITLE: TCMTB (Busan); LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142006.txt b/Eawag/MSBNK-Eawag-EQ01142006.txt index 71bcb5f1684..bc4aab7e548 100644 --- a/Eawag/MSBNK-Eawag-EQ01142006.txt +++ b/Eawag/MSBNK-Eawag-EQ01142006.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142006 RECORD_TITLE: TCMTB (Busan); LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142007.txt b/Eawag/MSBNK-Eawag-EQ01142007.txt index d87d45ad474..ebc24a553d2 100644 --- a/Eawag/MSBNK-Eawag-EQ01142007.txt +++ b/Eawag/MSBNK-Eawag-EQ01142007.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142007 RECORD_TITLE: TCMTB (Busan); LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142008.txt b/Eawag/MSBNK-Eawag-EQ01142008.txt index 12c7315741b..e69aafe726c 100644 --- a/Eawag/MSBNK-Eawag-EQ01142008.txt +++ b/Eawag/MSBNK-Eawag-EQ01142008.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142008 RECORD_TITLE: TCMTB (Busan); LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142009.txt b/Eawag/MSBNK-Eawag-EQ01142009.txt index 55ce0ef2351..8285c233161 100644 --- a/Eawag/MSBNK-Eawag-EQ01142009.txt +++ b/Eawag/MSBNK-Eawag-EQ01142009.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142009 RECORD_TITLE: TCMTB (Busan); LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142101.txt b/Eawag/MSBNK-Eawag-EQ01142101.txt index 05746c8324d..6193b4bc549 100644 --- a/Eawag/MSBNK-Eawag-EQ01142101.txt +++ b/Eawag/MSBNK-Eawag-EQ01142101.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142101 RECORD_TITLE: Ethyl 3-(N-butylacetamido)propanoate; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142102.txt b/Eawag/MSBNK-Eawag-EQ01142102.txt index ffbce7654e7..db7de5ee91d 100644 --- a/Eawag/MSBNK-Eawag-EQ01142102.txt +++ b/Eawag/MSBNK-Eawag-EQ01142102.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142102 RECORD_TITLE: Ethyl 3-(N-butylacetamido)propanoate; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142103.txt b/Eawag/MSBNK-Eawag-EQ01142103.txt index 5f9e4e411d2..0d5830e45e2 100644 --- a/Eawag/MSBNK-Eawag-EQ01142103.txt +++ b/Eawag/MSBNK-Eawag-EQ01142103.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142103 RECORD_TITLE: Ethyl 3-(N-butylacetamido)propanoate; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142104.txt b/Eawag/MSBNK-Eawag-EQ01142104.txt index 6dd35f1a8bd..b6ad5ba4aca 100644 --- a/Eawag/MSBNK-Eawag-EQ01142104.txt +++ b/Eawag/MSBNK-Eawag-EQ01142104.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142104 RECORD_TITLE: Ethyl 3-(N-butylacetamido)propanoate; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142105.txt b/Eawag/MSBNK-Eawag-EQ01142105.txt index 5146f90a99b..533e21c259b 100644 --- a/Eawag/MSBNK-Eawag-EQ01142105.txt +++ b/Eawag/MSBNK-Eawag-EQ01142105.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142105 RECORD_TITLE: Ethyl 3-(N-butylacetamido)propanoate; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142106.txt b/Eawag/MSBNK-Eawag-EQ01142106.txt index 85844354070..ddb19d652b5 100644 --- a/Eawag/MSBNK-Eawag-EQ01142106.txt +++ b/Eawag/MSBNK-Eawag-EQ01142106.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142106 RECORD_TITLE: Ethyl 3-(N-butylacetamido)propanoate; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142107.txt b/Eawag/MSBNK-Eawag-EQ01142107.txt index 61e1199c2d6..79faa45307c 100644 --- a/Eawag/MSBNK-Eawag-EQ01142107.txt +++ b/Eawag/MSBNK-Eawag-EQ01142107.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142107 RECORD_TITLE: Ethyl 3-(N-butylacetamido)propanoate; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142108.txt b/Eawag/MSBNK-Eawag-EQ01142108.txt index e6787cdf665..7966d7f9986 100644 --- a/Eawag/MSBNK-Eawag-EQ01142108.txt +++ b/Eawag/MSBNK-Eawag-EQ01142108.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142108 RECORD_TITLE: Ethyl 3-(N-butylacetamido)propanoate; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142201.txt b/Eawag/MSBNK-Eawag-EQ01142201.txt index 50a96ffc9a0..f4fc57f1435 100644 --- a/Eawag/MSBNK-Eawag-EQ01142201.txt +++ b/Eawag/MSBNK-Eawag-EQ01142201.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142201 RECORD_TITLE: N-Acetylcaprolactam; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142202.txt b/Eawag/MSBNK-Eawag-EQ01142202.txt index 6e17f20e946..4acc9fb8bea 100644 --- a/Eawag/MSBNK-Eawag-EQ01142202.txt +++ b/Eawag/MSBNK-Eawag-EQ01142202.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142202 RECORD_TITLE: N-Acetylcaprolactam; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142203.txt b/Eawag/MSBNK-Eawag-EQ01142203.txt index f5fb553306f..afdfec51efb 100644 --- a/Eawag/MSBNK-Eawag-EQ01142203.txt +++ b/Eawag/MSBNK-Eawag-EQ01142203.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142203 RECORD_TITLE: N-Acetylcaprolactam; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142204.txt b/Eawag/MSBNK-Eawag-EQ01142204.txt index 46bb1953bbd..e26d4611ccc 100644 --- a/Eawag/MSBNK-Eawag-EQ01142204.txt +++ b/Eawag/MSBNK-Eawag-EQ01142204.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142204 RECORD_TITLE: N-Acetylcaprolactam; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142205.txt b/Eawag/MSBNK-Eawag-EQ01142205.txt index a9e3f890b3d..d3cd290d01a 100644 --- a/Eawag/MSBNK-Eawag-EQ01142205.txt +++ b/Eawag/MSBNK-Eawag-EQ01142205.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142205 RECORD_TITLE: N-Acetylcaprolactam; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142206.txt b/Eawag/MSBNK-Eawag-EQ01142206.txt index f9cd08bc0ea..7d3d4d44fc9 100644 --- a/Eawag/MSBNK-Eawag-EQ01142206.txt +++ b/Eawag/MSBNK-Eawag-EQ01142206.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142206 RECORD_TITLE: N-Acetylcaprolactam; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142207.txt b/Eawag/MSBNK-Eawag-EQ01142207.txt index 22d2749dd75..441e6e796f4 100644 --- a/Eawag/MSBNK-Eawag-EQ01142207.txt +++ b/Eawag/MSBNK-Eawag-EQ01142207.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142207 RECORD_TITLE: N-Acetylcaprolactam; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142208.txt b/Eawag/MSBNK-Eawag-EQ01142208.txt index 020a63fe5dd..778abf8dce3 100644 --- a/Eawag/MSBNK-Eawag-EQ01142208.txt +++ b/Eawag/MSBNK-Eawag-EQ01142208.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142208 RECORD_TITLE: N-Acetylcaprolactam; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142209.txt b/Eawag/MSBNK-Eawag-EQ01142209.txt index 22eef5af7ac..db5e28d6e37 100644 --- a/Eawag/MSBNK-Eawag-EQ01142209.txt +++ b/Eawag/MSBNK-Eawag-EQ01142209.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142209 RECORD_TITLE: N-Acetylcaprolactam; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142401.txt b/Eawag/MSBNK-Eawag-EQ01142401.txt index d6f9c02b5f8..c415ab8c0d8 100644 --- a/Eawag/MSBNK-Eawag-EQ01142401.txt +++ b/Eawag/MSBNK-Eawag-EQ01142401.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142401 RECORD_TITLE: 2-Butyl-1-2-benzisothiazolin-3-one; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 @@ -14,7 +14,7 @@ CH$FORMULA: C11H13NOS CH$EXACT_MASS: 207.0718 CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1 CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 -CH$LINK: CAS 4299-07-4 +CH$LINK: CAS 04.07.4299 CH$LINK: PUBCHEM CID:9837171 CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8012892 diff --git a/Eawag/MSBNK-Eawag-EQ01142402.txt b/Eawag/MSBNK-Eawag-EQ01142402.txt index 6c07523223d..fb149c79500 100644 --- a/Eawag/MSBNK-Eawag-EQ01142402.txt +++ b/Eawag/MSBNK-Eawag-EQ01142402.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142402 RECORD_TITLE: 2-Butyl-1-2-benzisothiazolin-3-one; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 @@ -14,7 +14,7 @@ CH$FORMULA: C11H13NOS CH$EXACT_MASS: 207.0718 CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1 CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 -CH$LINK: CAS 4299-07-4 +CH$LINK: CAS 04.07.4299 CH$LINK: PUBCHEM CID:9837171 CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8012892 diff --git a/Eawag/MSBNK-Eawag-EQ01142403.txt b/Eawag/MSBNK-Eawag-EQ01142403.txt index 3bac9a115f3..57b8d4e8b83 100644 --- a/Eawag/MSBNK-Eawag-EQ01142403.txt +++ b/Eawag/MSBNK-Eawag-EQ01142403.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142403 RECORD_TITLE: 2-Butyl-1-2-benzisothiazolin-3-one; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 @@ -14,7 +14,7 @@ CH$FORMULA: C11H13NOS CH$EXACT_MASS: 207.0718 CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1 CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 -CH$LINK: CAS 4299-07-4 +CH$LINK: CAS 04.07.4299 CH$LINK: PUBCHEM CID:9837171 CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8012892 diff --git a/Eawag/MSBNK-Eawag-EQ01142404.txt b/Eawag/MSBNK-Eawag-EQ01142404.txt index 5e67add3e25..b78e499d62e 100644 --- a/Eawag/MSBNK-Eawag-EQ01142404.txt +++ b/Eawag/MSBNK-Eawag-EQ01142404.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142404 RECORD_TITLE: 2-Butyl-1-2-benzisothiazolin-3-one; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 @@ -14,7 +14,7 @@ CH$FORMULA: C11H13NOS CH$EXACT_MASS: 207.0718 CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1 CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 -CH$LINK: CAS 4299-07-4 +CH$LINK: CAS 04.07.4299 CH$LINK: PUBCHEM CID:9837171 CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8012892 diff --git a/Eawag/MSBNK-Eawag-EQ01142405.txt b/Eawag/MSBNK-Eawag-EQ01142405.txt index d35eabf87e2..f070acaa3ce 100644 --- a/Eawag/MSBNK-Eawag-EQ01142405.txt +++ b/Eawag/MSBNK-Eawag-EQ01142405.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142405 RECORD_TITLE: 2-Butyl-1-2-benzisothiazolin-3-one; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 @@ -14,7 +14,7 @@ CH$FORMULA: C11H13NOS CH$EXACT_MASS: 207.0718 CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1 CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 -CH$LINK: CAS 4299-07-4 +CH$LINK: CAS 04.07.4299 CH$LINK: PUBCHEM CID:9837171 CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8012892 diff --git a/Eawag/MSBNK-Eawag-EQ01142406.txt b/Eawag/MSBNK-Eawag-EQ01142406.txt index 5be4b41fedd..0d3f4bc399f 100644 --- a/Eawag/MSBNK-Eawag-EQ01142406.txt +++ b/Eawag/MSBNK-Eawag-EQ01142406.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142406 RECORD_TITLE: 2-Butyl-1-2-benzisothiazolin-3-one; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 @@ -14,7 +14,7 @@ CH$FORMULA: C11H13NOS CH$EXACT_MASS: 207.0718 CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1 CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 -CH$LINK: CAS 4299-07-4 +CH$LINK: CAS 04.07.4299 CH$LINK: PUBCHEM CID:9837171 CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8012892 diff --git a/Eawag/MSBNK-Eawag-EQ01142407.txt b/Eawag/MSBNK-Eawag-EQ01142407.txt index 9cc148a271c..5ffa8f76547 100644 --- a/Eawag/MSBNK-Eawag-EQ01142407.txt +++ b/Eawag/MSBNK-Eawag-EQ01142407.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142407 RECORD_TITLE: 2-Butyl-1-2-benzisothiazolin-3-one; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 @@ -14,7 +14,7 @@ CH$FORMULA: C11H13NOS CH$EXACT_MASS: 207.0718 CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1 CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 -CH$LINK: CAS 4299-07-4 +CH$LINK: CAS 04.07.4299 CH$LINK: PUBCHEM CID:9837171 CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8012892 diff --git a/Eawag/MSBNK-Eawag-EQ01142408.txt b/Eawag/MSBNK-Eawag-EQ01142408.txt index 9cbf1bf0ef0..00cccec67a2 100644 --- a/Eawag/MSBNK-Eawag-EQ01142408.txt +++ b/Eawag/MSBNK-Eawag-EQ01142408.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142408 RECORD_TITLE: 2-Butyl-1-2-benzisothiazolin-3-one; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 @@ -14,7 +14,7 @@ CH$FORMULA: C11H13NOS CH$EXACT_MASS: 207.0718 CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1 CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 -CH$LINK: CAS 4299-07-4 +CH$LINK: CAS 04.07.4299 CH$LINK: PUBCHEM CID:9837171 CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8012892 diff --git a/Eawag/MSBNK-Eawag-EQ01142409.txt b/Eawag/MSBNK-Eawag-EQ01142409.txt index f344773eaab..74b619b6c47 100644 --- a/Eawag/MSBNK-Eawag-EQ01142409.txt +++ b/Eawag/MSBNK-Eawag-EQ01142409.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142409 RECORD_TITLE: 2-Butyl-1-2-benzisothiazolin-3-one; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 @@ -14,7 +14,7 @@ CH$FORMULA: C11H13NOS CH$EXACT_MASS: 207.0718 CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1 CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 -CH$LINK: CAS 4299-07-4 +CH$LINK: CAS 04.07.4299 CH$LINK: PUBCHEM CID:9837171 CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8012892 diff --git a/Eawag/MSBNK-Eawag-EQ01142501.txt b/Eawag/MSBNK-Eawag-EQ01142501.txt index e9278a9ce7b..82a8e3130ba 100644 --- a/Eawag/MSBNK-Eawag-EQ01142501.txt +++ b/Eawag/MSBNK-Eawag-EQ01142501.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142501 RECORD_TITLE: Pyrithione; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142502.txt b/Eawag/MSBNK-Eawag-EQ01142502.txt index 78ddd95cf84..99d0df941e6 100644 --- a/Eawag/MSBNK-Eawag-EQ01142502.txt +++ b/Eawag/MSBNK-Eawag-EQ01142502.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142502 RECORD_TITLE: Pyrithione; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142503.txt b/Eawag/MSBNK-Eawag-EQ01142503.txt index 6e8a70e3def..77faa854d79 100644 --- a/Eawag/MSBNK-Eawag-EQ01142503.txt +++ b/Eawag/MSBNK-Eawag-EQ01142503.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142503 RECORD_TITLE: Pyrithione; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142504.txt b/Eawag/MSBNK-Eawag-EQ01142504.txt index a3ef1e7a221..be00219991e 100644 --- a/Eawag/MSBNK-Eawag-EQ01142504.txt +++ b/Eawag/MSBNK-Eawag-EQ01142504.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142504 RECORD_TITLE: Pyrithione; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142505.txt b/Eawag/MSBNK-Eawag-EQ01142505.txt index 78b30190d85..17abff3b37d 100644 --- a/Eawag/MSBNK-Eawag-EQ01142505.txt +++ b/Eawag/MSBNK-Eawag-EQ01142505.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142505 RECORD_TITLE: Pyrithione; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142506.txt b/Eawag/MSBNK-Eawag-EQ01142506.txt index c5d7f5a83c7..57e7a95682e 100644 --- a/Eawag/MSBNK-Eawag-EQ01142506.txt +++ b/Eawag/MSBNK-Eawag-EQ01142506.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142506 RECORD_TITLE: Pyrithione; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142507.txt b/Eawag/MSBNK-Eawag-EQ01142507.txt index 28f43d9deac..b41e8c03b39 100644 --- a/Eawag/MSBNK-Eawag-EQ01142507.txt +++ b/Eawag/MSBNK-Eawag-EQ01142507.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142507 RECORD_TITLE: Pyrithione; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142508.txt b/Eawag/MSBNK-Eawag-EQ01142508.txt index 4f5280639c3..8035d68f5df 100644 --- a/Eawag/MSBNK-Eawag-EQ01142508.txt +++ b/Eawag/MSBNK-Eawag-EQ01142508.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142508 RECORD_TITLE: Pyrithione; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142509.txt b/Eawag/MSBNK-Eawag-EQ01142509.txt index d7ba1f34270..762c987918e 100644 --- a/Eawag/MSBNK-Eawag-EQ01142509.txt +++ b/Eawag/MSBNK-Eawag-EQ01142509.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142509 RECORD_TITLE: Pyrithione; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142701.txt b/Eawag/MSBNK-Eawag-EQ01142701.txt index 254154e6e44..c761cdd420e 100644 --- a/Eawag/MSBNK-Eawag-EQ01142701.txt +++ b/Eawag/MSBNK-Eawag-EQ01142701.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142701 RECORD_TITLE: Eicosatrienoic acid; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142702.txt b/Eawag/MSBNK-Eawag-EQ01142702.txt index ee0815dafed..3cd72080ccd 100644 --- a/Eawag/MSBNK-Eawag-EQ01142702.txt +++ b/Eawag/MSBNK-Eawag-EQ01142702.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142702 RECORD_TITLE: Eicosatrienoic acid; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142703.txt b/Eawag/MSBNK-Eawag-EQ01142703.txt index 4419122cd82..1f97d12d480 100644 --- a/Eawag/MSBNK-Eawag-EQ01142703.txt +++ b/Eawag/MSBNK-Eawag-EQ01142703.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142703 RECORD_TITLE: Eicosatrienoic acid; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142704.txt b/Eawag/MSBNK-Eawag-EQ01142704.txt index 26169322980..23a925b957b 100644 --- a/Eawag/MSBNK-Eawag-EQ01142704.txt +++ b/Eawag/MSBNK-Eawag-EQ01142704.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142704 RECORD_TITLE: Eicosatrienoic acid; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142705.txt b/Eawag/MSBNK-Eawag-EQ01142705.txt index 5a74a84f46f..363d2faadb5 100644 --- a/Eawag/MSBNK-Eawag-EQ01142705.txt +++ b/Eawag/MSBNK-Eawag-EQ01142705.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142705 RECORD_TITLE: Eicosatrienoic acid; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01142706.txt b/Eawag/MSBNK-Eawag-EQ01142706.txt index 499571b5d4e..201d7bdabc1 100644 --- a/Eawag/MSBNK-Eawag-EQ01142706.txt +++ b/Eawag/MSBNK-Eawag-EQ01142706.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01142706 RECORD_TITLE: Eicosatrienoic acid; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143001.txt b/Eawag/MSBNK-Eawag-EQ01143001.txt index fca558b6c88..dc70a36bea6 100644 --- a/Eawag/MSBNK-Eawag-EQ01143001.txt +++ b/Eawag/MSBNK-Eawag-EQ01143001.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143001 RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143002.txt b/Eawag/MSBNK-Eawag-EQ01143002.txt index 54649367f0a..b283c9d359e 100644 --- a/Eawag/MSBNK-Eawag-EQ01143002.txt +++ b/Eawag/MSBNK-Eawag-EQ01143002.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143002 RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143003.txt b/Eawag/MSBNK-Eawag-EQ01143003.txt index cef55a77400..5266fa4118a 100644 --- a/Eawag/MSBNK-Eawag-EQ01143003.txt +++ b/Eawag/MSBNK-Eawag-EQ01143003.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143003 RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143004.txt b/Eawag/MSBNK-Eawag-EQ01143004.txt index 3444e50c840..b54218aef82 100644 --- a/Eawag/MSBNK-Eawag-EQ01143004.txt +++ b/Eawag/MSBNK-Eawag-EQ01143004.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143004 RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143005.txt b/Eawag/MSBNK-Eawag-EQ01143005.txt index d97c40953bc..9251edcb21e 100644 --- a/Eawag/MSBNK-Eawag-EQ01143005.txt +++ b/Eawag/MSBNK-Eawag-EQ01143005.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143005 RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143006.txt b/Eawag/MSBNK-Eawag-EQ01143006.txt index 8de79406a7c..10a27ed390a 100644 --- a/Eawag/MSBNK-Eawag-EQ01143006.txt +++ b/Eawag/MSBNK-Eawag-EQ01143006.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143006 RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143007.txt b/Eawag/MSBNK-Eawag-EQ01143007.txt index 1e038f8dc7d..a8aaceec707 100644 --- a/Eawag/MSBNK-Eawag-EQ01143007.txt +++ b/Eawag/MSBNK-Eawag-EQ01143007.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143007 RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143008.txt b/Eawag/MSBNK-Eawag-EQ01143008.txt index 80719315557..6ebdca297dd 100644 --- a/Eawag/MSBNK-Eawag-EQ01143008.txt +++ b/Eawag/MSBNK-Eawag-EQ01143008.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143008 RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143009.txt b/Eawag/MSBNK-Eawag-EQ01143009.txt index 11c8ef74508..50e93deb6e4 100644 --- a/Eawag/MSBNK-Eawag-EQ01143009.txt +++ b/Eawag/MSBNK-Eawag-EQ01143009.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143009 RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143051.txt b/Eawag/MSBNK-Eawag-EQ01143051.txt index d4e050ab0df..8524e8682bd 100644 --- a/Eawag/MSBNK-Eawag-EQ01143051.txt +++ b/Eawag/MSBNK-Eawag-EQ01143051.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143051 RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143052.txt b/Eawag/MSBNK-Eawag-EQ01143052.txt index d267c84ceaf..04c04142620 100644 --- a/Eawag/MSBNK-Eawag-EQ01143052.txt +++ b/Eawag/MSBNK-Eawag-EQ01143052.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143052 RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143053.txt b/Eawag/MSBNK-Eawag-EQ01143053.txt index cc78ec6ee9a..c1d7854d446 100644 --- a/Eawag/MSBNK-Eawag-EQ01143053.txt +++ b/Eawag/MSBNK-Eawag-EQ01143053.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143053 RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143054.txt b/Eawag/MSBNK-Eawag-EQ01143054.txt index 7f0f2e74714..9d104b32c65 100644 --- a/Eawag/MSBNK-Eawag-EQ01143054.txt +++ b/Eawag/MSBNK-Eawag-EQ01143054.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143054 RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143055.txt b/Eawag/MSBNK-Eawag-EQ01143055.txt index b02e8a06a25..3817e213639 100644 --- a/Eawag/MSBNK-Eawag-EQ01143055.txt +++ b/Eawag/MSBNK-Eawag-EQ01143055.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143055 RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143056.txt b/Eawag/MSBNK-Eawag-EQ01143056.txt index 174d19adb7e..cbebff406f1 100644 --- a/Eawag/MSBNK-Eawag-EQ01143056.txt +++ b/Eawag/MSBNK-Eawag-EQ01143056.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143056 RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143057.txt b/Eawag/MSBNK-Eawag-EQ01143057.txt index c5a25cecbef..4e6d90b9441 100644 --- a/Eawag/MSBNK-Eawag-EQ01143057.txt +++ b/Eawag/MSBNK-Eawag-EQ01143057.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143057 RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143058.txt b/Eawag/MSBNK-Eawag-EQ01143058.txt index d09dddfe8a4..131978b1228 100644 --- a/Eawag/MSBNK-Eawag-EQ01143058.txt +++ b/Eawag/MSBNK-Eawag-EQ01143058.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143058 RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143059.txt b/Eawag/MSBNK-Eawag-EQ01143059.txt index c4143a7db50..c783db18560 100644 --- a/Eawag/MSBNK-Eawag-EQ01143059.txt +++ b/Eawag/MSBNK-Eawag-EQ01143059.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143059 RECORD_TITLE: Uvinul-LR; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143101.txt b/Eawag/MSBNK-Eawag-EQ01143101.txt index 5ddeb368aff..59cecc3b2cf 100644 --- a/Eawag/MSBNK-Eawag-EQ01143101.txt +++ b/Eawag/MSBNK-Eawag-EQ01143101.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143101 RECORD_TITLE: Metolachlor-TP SYN547977; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143102.txt b/Eawag/MSBNK-Eawag-EQ01143102.txt index 200f4e58dea..4f8f15d493c 100644 --- a/Eawag/MSBNK-Eawag-EQ01143102.txt +++ b/Eawag/MSBNK-Eawag-EQ01143102.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143102 RECORD_TITLE: Metolachlor-TP SYN547977; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143103.txt b/Eawag/MSBNK-Eawag-EQ01143103.txt index 24291799e45..6a677c75df7 100644 --- a/Eawag/MSBNK-Eawag-EQ01143103.txt +++ b/Eawag/MSBNK-Eawag-EQ01143103.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143103 RECORD_TITLE: Metolachlor-TP SYN547977; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143104.txt b/Eawag/MSBNK-Eawag-EQ01143104.txt index f35b2ef5355..bbecc5fb7df 100644 --- a/Eawag/MSBNK-Eawag-EQ01143104.txt +++ b/Eawag/MSBNK-Eawag-EQ01143104.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143104 RECORD_TITLE: Metolachlor-TP SYN547977; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143105.txt b/Eawag/MSBNK-Eawag-EQ01143105.txt index 4512dec2ba2..b9f7aaa9afb 100644 --- a/Eawag/MSBNK-Eawag-EQ01143105.txt +++ b/Eawag/MSBNK-Eawag-EQ01143105.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143105 RECORD_TITLE: Metolachlor-TP SYN547977; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143106.txt b/Eawag/MSBNK-Eawag-EQ01143106.txt index d9ed6052e29..f4752402e1c 100644 --- a/Eawag/MSBNK-Eawag-EQ01143106.txt +++ b/Eawag/MSBNK-Eawag-EQ01143106.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143106 RECORD_TITLE: Metolachlor-TP SYN547977; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143107.txt b/Eawag/MSBNK-Eawag-EQ01143107.txt index 25130373fa9..07632c04f26 100644 --- a/Eawag/MSBNK-Eawag-EQ01143107.txt +++ b/Eawag/MSBNK-Eawag-EQ01143107.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143107 RECORD_TITLE: Metolachlor-TP SYN547977; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143108.txt b/Eawag/MSBNK-Eawag-EQ01143108.txt index 982034a993d..98985d1d3b9 100644 --- a/Eawag/MSBNK-Eawag-EQ01143108.txt +++ b/Eawag/MSBNK-Eawag-EQ01143108.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143108 RECORD_TITLE: Metolachlor-TP SYN547977; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143109.txt b/Eawag/MSBNK-Eawag-EQ01143109.txt index 49b87ce2729..89fa561a1c8 100644 --- a/Eawag/MSBNK-Eawag-EQ01143109.txt +++ b/Eawag/MSBNK-Eawag-EQ01143109.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143109 RECORD_TITLE: Metolachlor-TP SYN547977; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143201.txt b/Eawag/MSBNK-Eawag-EQ01143201.txt index d27f0ca4936..9b2f4f59928 100644 --- a/Eawag/MSBNK-Eawag-EQ01143201.txt +++ b/Eawag/MSBNK-Eawag-EQ01143201.txt @@ -1,13 +1,13 @@ ACCESSION: MSBNK-Eawag-EQ01143201 RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 11432 CH$NAME: Lauroyl Lysine -CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: N6-Dodecanoyllysine CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H36N2O3 diff --git a/Eawag/MSBNK-Eawag-EQ01143202.txt b/Eawag/MSBNK-Eawag-EQ01143202.txt index 78b949454f9..42f8e8c4fa1 100644 --- a/Eawag/MSBNK-Eawag-EQ01143202.txt +++ b/Eawag/MSBNK-Eawag-EQ01143202.txt @@ -1,13 +1,13 @@ ACCESSION: MSBNK-Eawag-EQ01143202 RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 11432 CH$NAME: Lauroyl Lysine -CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: N6-Dodecanoyllysine CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H36N2O3 diff --git a/Eawag/MSBNK-Eawag-EQ01143203.txt b/Eawag/MSBNK-Eawag-EQ01143203.txt index 572d2dbdec4..b2835374042 100644 --- a/Eawag/MSBNK-Eawag-EQ01143203.txt +++ b/Eawag/MSBNK-Eawag-EQ01143203.txt @@ -1,13 +1,13 @@ ACCESSION: MSBNK-Eawag-EQ01143203 RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 11432 CH$NAME: Lauroyl Lysine -CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: N6-Dodecanoyllysine CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H36N2O3 diff --git a/Eawag/MSBNK-Eawag-EQ01143204.txt b/Eawag/MSBNK-Eawag-EQ01143204.txt index 3a208e5470f..5887df4fe8a 100644 --- a/Eawag/MSBNK-Eawag-EQ01143204.txt +++ b/Eawag/MSBNK-Eawag-EQ01143204.txt @@ -1,13 +1,13 @@ ACCESSION: MSBNK-Eawag-EQ01143204 RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 11432 CH$NAME: Lauroyl Lysine -CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: N6-Dodecanoyllysine CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H36N2O3 diff --git a/Eawag/MSBNK-Eawag-EQ01143205.txt b/Eawag/MSBNK-Eawag-EQ01143205.txt index ccf6a1ce7a1..ad9898979e1 100644 --- a/Eawag/MSBNK-Eawag-EQ01143205.txt +++ b/Eawag/MSBNK-Eawag-EQ01143205.txt @@ -1,13 +1,13 @@ ACCESSION: MSBNK-Eawag-EQ01143205 RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 11432 CH$NAME: Lauroyl Lysine -CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: N6-Dodecanoyllysine CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H36N2O3 diff --git a/Eawag/MSBNK-Eawag-EQ01143206.txt b/Eawag/MSBNK-Eawag-EQ01143206.txt index 6dafec9cb45..e888c12c373 100644 --- a/Eawag/MSBNK-Eawag-EQ01143206.txt +++ b/Eawag/MSBNK-Eawag-EQ01143206.txt @@ -1,13 +1,13 @@ ACCESSION: MSBNK-Eawag-EQ01143206 RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 11432 CH$NAME: Lauroyl Lysine -CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: N6-Dodecanoyllysine CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H36N2O3 diff --git a/Eawag/MSBNK-Eawag-EQ01143207.txt b/Eawag/MSBNK-Eawag-EQ01143207.txt index c24f123320a..c1f6075014a 100644 --- a/Eawag/MSBNK-Eawag-EQ01143207.txt +++ b/Eawag/MSBNK-Eawag-EQ01143207.txt @@ -1,13 +1,13 @@ ACCESSION: MSBNK-Eawag-EQ01143207 RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 11432 CH$NAME: Lauroyl Lysine -CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: N6-Dodecanoyllysine CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H36N2O3 diff --git a/Eawag/MSBNK-Eawag-EQ01143208.txt b/Eawag/MSBNK-Eawag-EQ01143208.txt index d53b31da9dc..35e8f67e1c0 100644 --- a/Eawag/MSBNK-Eawag-EQ01143208.txt +++ b/Eawag/MSBNK-Eawag-EQ01143208.txt @@ -1,13 +1,13 @@ ACCESSION: MSBNK-Eawag-EQ01143208 RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 11432 CH$NAME: Lauroyl Lysine -CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: N6-Dodecanoyllysine CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H36N2O3 diff --git a/Eawag/MSBNK-Eawag-EQ01143209.txt b/Eawag/MSBNK-Eawag-EQ01143209.txt index af1eeb535dd..26a612e35f7 100644 --- a/Eawag/MSBNK-Eawag-EQ01143209.txt +++ b/Eawag/MSBNK-Eawag-EQ01143209.txt @@ -1,13 +1,13 @@ ACCESSION: MSBNK-Eawag-EQ01143209 RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 11432 CH$NAME: Lauroyl Lysine -CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: N6-Dodecanoyllysine CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H36N2O3 diff --git a/Eawag/MSBNK-Eawag-EQ01143251.txt b/Eawag/MSBNK-Eawag-EQ01143251.txt index 69b5a266cb7..304ec8016bb 100644 --- a/Eawag/MSBNK-Eawag-EQ01143251.txt +++ b/Eawag/MSBNK-Eawag-EQ01143251.txt @@ -1,13 +1,13 @@ ACCESSION: MSBNK-Eawag-EQ01143251 RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 11432 CH$NAME: Lauroyl Lysine -CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: N6-Dodecanoyllysine CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H36N2O3 diff --git a/Eawag/MSBNK-Eawag-EQ01143252.txt b/Eawag/MSBNK-Eawag-EQ01143252.txt index d434ff4c351..2afeb342da1 100644 --- a/Eawag/MSBNK-Eawag-EQ01143252.txt +++ b/Eawag/MSBNK-Eawag-EQ01143252.txt @@ -1,13 +1,13 @@ ACCESSION: MSBNK-Eawag-EQ01143252 RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 11432 CH$NAME: Lauroyl Lysine -CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: N6-Dodecanoyllysine CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H36N2O3 diff --git a/Eawag/MSBNK-Eawag-EQ01143253.txt b/Eawag/MSBNK-Eawag-EQ01143253.txt index 386714e6ccb..12b4ee6f363 100644 --- a/Eawag/MSBNK-Eawag-EQ01143253.txt +++ b/Eawag/MSBNK-Eawag-EQ01143253.txt @@ -1,13 +1,13 @@ ACCESSION: MSBNK-Eawag-EQ01143253 RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 11432 CH$NAME: Lauroyl Lysine -CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: N6-Dodecanoyllysine CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H36N2O3 diff --git a/Eawag/MSBNK-Eawag-EQ01143254.txt b/Eawag/MSBNK-Eawag-EQ01143254.txt index c6b89868a1a..6c428030bfa 100644 --- a/Eawag/MSBNK-Eawag-EQ01143254.txt +++ b/Eawag/MSBNK-Eawag-EQ01143254.txt @@ -1,13 +1,13 @@ ACCESSION: MSBNK-Eawag-EQ01143254 RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 11432 CH$NAME: Lauroyl Lysine -CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: N6-Dodecanoyllysine CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H36N2O3 diff --git a/Eawag/MSBNK-Eawag-EQ01143255.txt b/Eawag/MSBNK-Eawag-EQ01143255.txt index ad646f0fac4..849fa5900fd 100644 --- a/Eawag/MSBNK-Eawag-EQ01143255.txt +++ b/Eawag/MSBNK-Eawag-EQ01143255.txt @@ -1,13 +1,13 @@ ACCESSION: MSBNK-Eawag-EQ01143255 RECORD_TITLE: Lauroyl Lysine; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 11432 CH$NAME: Lauroyl Lysine -CH$NAME: N~6~-Dodecanoyllysine +CH$NAME: N6-Dodecanoyllysine CH$NAME: 2-amino-6-(dodecanoylamino)hexanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H36N2O3 diff --git a/Eawag/MSBNK-Eawag-EQ01143301.txt b/Eawag/MSBNK-Eawag-EQ01143301.txt index 9744fbe9880..b0bba673d03 100644 --- a/Eawag/MSBNK-Eawag-EQ01143301.txt +++ b/Eawag/MSBNK-Eawag-EQ01143301.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143301 RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143302.txt b/Eawag/MSBNK-Eawag-EQ01143302.txt index 268c6c961fa..8d4e45bfa57 100644 --- a/Eawag/MSBNK-Eawag-EQ01143302.txt +++ b/Eawag/MSBNK-Eawag-EQ01143302.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143302 RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143303.txt b/Eawag/MSBNK-Eawag-EQ01143303.txt index aa5deef2197..7ef0aaf600c 100644 --- a/Eawag/MSBNK-Eawag-EQ01143303.txt +++ b/Eawag/MSBNK-Eawag-EQ01143303.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143303 RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143304.txt b/Eawag/MSBNK-Eawag-EQ01143304.txt index d242c301449..b2162741415 100644 --- a/Eawag/MSBNK-Eawag-EQ01143304.txt +++ b/Eawag/MSBNK-Eawag-EQ01143304.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143304 RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143305.txt b/Eawag/MSBNK-Eawag-EQ01143305.txt index aaaf0f12f42..e585cedb1aa 100644 --- a/Eawag/MSBNK-Eawag-EQ01143305.txt +++ b/Eawag/MSBNK-Eawag-EQ01143305.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143305 RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143306.txt b/Eawag/MSBNK-Eawag-EQ01143306.txt index d243ce8ec29..1a823adbbbd 100644 --- a/Eawag/MSBNK-Eawag-EQ01143306.txt +++ b/Eawag/MSBNK-Eawag-EQ01143306.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143306 RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143307.txt b/Eawag/MSBNK-Eawag-EQ01143307.txt index 1af6b0c1aeb..3f347117026 100644 --- a/Eawag/MSBNK-Eawag-EQ01143307.txt +++ b/Eawag/MSBNK-Eawag-EQ01143307.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143307 RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143308.txt b/Eawag/MSBNK-Eawag-EQ01143308.txt index f4977da36e6..c46ae0a511e 100644 --- a/Eawag/MSBNK-Eawag-EQ01143308.txt +++ b/Eawag/MSBNK-Eawag-EQ01143308.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143308 RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143309.txt b/Eawag/MSBNK-Eawag-EQ01143309.txt index c1345197674..79c48a4b47f 100644 --- a/Eawag/MSBNK-Eawag-EQ01143309.txt +++ b/Eawag/MSBNK-Eawag-EQ01143309.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143309 RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M+H]+ -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143351.txt b/Eawag/MSBNK-Eawag-EQ01143351.txt index ab6e61c7439..1b1a7c770d8 100644 --- a/Eawag/MSBNK-Eawag-EQ01143351.txt +++ b/Eawag/MSBNK-Eawag-EQ01143351.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143351 RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143352.txt b/Eawag/MSBNK-Eawag-EQ01143352.txt index f134425d5cb..cc33f07f914 100644 --- a/Eawag/MSBNK-Eawag-EQ01143352.txt +++ b/Eawag/MSBNK-Eawag-EQ01143352.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143352 RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 30%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143353.txt b/Eawag/MSBNK-Eawag-EQ01143353.txt index d40d30ce26b..0c81710337f 100644 --- a/Eawag/MSBNK-Eawag-EQ01143353.txt +++ b/Eawag/MSBNK-Eawag-EQ01143353.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143353 RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 45%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143354.txt b/Eawag/MSBNK-Eawag-EQ01143354.txt index fd432443e55..738eeecb1a1 100644 --- a/Eawag/MSBNK-Eawag-EQ01143354.txt +++ b/Eawag/MSBNK-Eawag-EQ01143354.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143354 RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 60%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143355.txt b/Eawag/MSBNK-Eawag-EQ01143355.txt index 2d91c860353..d2d43eecaef 100644 --- a/Eawag/MSBNK-Eawag-EQ01143355.txt +++ b/Eawag/MSBNK-Eawag-EQ01143355.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143355 RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143356.txt b/Eawag/MSBNK-Eawag-EQ01143356.txt index 515f9687c32..c5c556ecaa6 100644 --- a/Eawag/MSBNK-Eawag-EQ01143356.txt +++ b/Eawag/MSBNK-Eawag-EQ01143356.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143356 RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143357.txt b/Eawag/MSBNK-Eawag-EQ01143357.txt index 3ec7bb36284..00cddcc62b7 100644 --- a/Eawag/MSBNK-Eawag-EQ01143357.txt +++ b/Eawag/MSBNK-Eawag-EQ01143357.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143357 RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 120%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143358.txt b/Eawag/MSBNK-Eawag-EQ01143358.txt index 7424a4181c5..0040f902304 100644 --- a/Eawag/MSBNK-Eawag-EQ01143358.txt +++ b/Eawag/MSBNK-Eawag-EQ01143358.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143358 RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 150%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 diff --git a/Eawag/MSBNK-Eawag-EQ01143359.txt b/Eawag/MSBNK-Eawag-EQ01143359.txt index 9e46796fb5a..7fa64b34c84 100644 --- a/Eawag/MSBNK-Eawag-EQ01143359.txt +++ b/Eawag/MSBNK-Eawag-EQ01143359.txt @@ -1,6 +1,6 @@ ACCESSION: MSBNK-Eawag-EQ01143359 RECORD_TITLE: Metolachlor-TP SYN542490; LC-ESI-QFT; MS2; CE: 180%; R=17500; [M-H]- -DATE: 2023.06.16 +DATE: 2023.08.10 AUTHORS: B. Beck [dtc,com], J. Hollender [dtc] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2023 From 1c5b24ef1ad20d294e252f8ae2f1cf89d0492574 Mon Sep 17 00:00:00 2001 From: Tobias Schulze Date: Sun, 13 Aug 2023 09:15:01 +0200 Subject: [PATCH 14/24] Add new UFZ WANA ESI pos spectra of 2018 mixes --- UFZ/MSBNK-UFZ-WANA000201AD6CPH.txt | 48 ++++ UFZ/MSBNK-UFZ-WANA000203B085PH.txt | 52 ++++ UFZ/MSBNK-UFZ-WANA000205070APH.txt | 58 ++++ UFZ/MSBNK-UFZ-WANA000211C9CFPH.txt | 80 ++++++ UFZ/MSBNK-UFZ-WANA000213D9F1PH.txt | 98 +++++++ UFZ/MSBNK-UFZ-WANA0002155BE0PH.txt | 92 +++++++ UFZ/MSBNK-UFZ-WANA0002213166PH.txt | 124 +++++++++ UFZ/MSBNK-UFZ-WANA0002237762PH.txt | 128 +++++++++ UFZ/MSBNK-UFZ-WANA000225AF82PH.txt | 110 ++++++++ UFZ/MSBNK-UFZ-WANA0003213166PH.txt | 195 ++++++++++++++ UFZ/MSBNK-UFZ-WANA0003237762PH.txt | 199 ++++++++++++++ UFZ/MSBNK-UFZ-WANA000325AF82PH.txt | 197 ++++++++++++++ UFZ/MSBNK-UFZ-WANA000501AD6CPH.txt | 54 ++++ UFZ/MSBNK-UFZ-WANA000503B085PH.txt | 54 ++++ UFZ/MSBNK-UFZ-WANA000505070APH.txt | 58 ++++ UFZ/MSBNK-UFZ-WANA000611C9CFPH.txt | 69 +++++ UFZ/MSBNK-UFZ-WANA000613D9F1PH.txt | 67 +++++ UFZ/MSBNK-UFZ-WANA0006155BE0PH.txt | 65 +++++ UFZ/MSBNK-UFZ-WANA0006213166PH.txt | 77 ++++++ UFZ/MSBNK-UFZ-WANA0006237762PH.txt | 77 ++++++ UFZ/MSBNK-UFZ-WANA000625AF82PH.txt | 63 +++++ UFZ/MSBNK-UFZ-WANA001201AD6CPH.txt | 48 ++++ UFZ/MSBNK-UFZ-WANA001203B085PH.txt | 48 ++++ UFZ/MSBNK-UFZ-WANA001205070APH.txt | 52 ++++ UFZ/MSBNK-UFZ-WANA001211C9CFPH.txt | 66 +++++ UFZ/MSBNK-UFZ-WANA001213D9F1PH.txt | 124 +++++++++ UFZ/MSBNK-UFZ-WANA0012155BE0PH.txt | 150 +++++++++++ UFZ/MSBNK-UFZ-WANA001301AD6CPH.txt | 62 +++++ UFZ/MSBNK-UFZ-WANA001303B085PH.txt | 72 +++++ UFZ/MSBNK-UFZ-WANA001305070APH.txt | 74 +++++ UFZ/MSBNK-UFZ-WANA001601AD6CPH.txt | 50 ++++ UFZ/MSBNK-UFZ-WANA001603B085PH.txt | 50 ++++ UFZ/MSBNK-UFZ-WANA001605070APH.txt | 50 ++++ UFZ/MSBNK-UFZ-WANA001611C9CFPH.txt | 58 ++++ UFZ/MSBNK-UFZ-WANA001613D9F1PH.txt | 58 ++++ UFZ/MSBNK-UFZ-WANA0016155BE0PH.txt | 58 ++++ UFZ/MSBNK-UFZ-WANA0016213166PH.txt | 60 +++++ UFZ/MSBNK-UFZ-WANA0016237762PH.txt | 68 +++++ UFZ/MSBNK-UFZ-WANA001625AF82PH.txt | 64 +++++ UFZ/MSBNK-UFZ-WANA001701AD6CPH.txt | 52 ++++ UFZ/MSBNK-UFZ-WANA001703B085PH.txt | 52 ++++ UFZ/MSBNK-UFZ-WANA001705070APH.txt | 56 ++++ UFZ/MSBNK-UFZ-WANA001711C9CFPH.txt | 56 ++++ UFZ/MSBNK-UFZ-WANA001713D9F1PH.txt | 66 +++++ UFZ/MSBNK-UFZ-WANA0017155BE0PH.txt | 66 +++++ UFZ/MSBNK-UFZ-WANA0017213166PH.txt | 72 +++++ UFZ/MSBNK-UFZ-WANA0017237762PH.txt | 86 ++++++ UFZ/MSBNK-UFZ-WANA001725AF82PH.txt | 86 ++++++ UFZ/MSBNK-UFZ-WANA002403B085PH.txt | 49 ++++ UFZ/MSBNK-UFZ-WANA0024237762PH.txt | 49 ++++ UFZ/MSBNK-UFZ-WANA002425AF82PH.txt | 49 ++++ UFZ/MSBNK-UFZ-WANA003001AD6CPH.txt | 48 ++++ UFZ/MSBNK-UFZ-WANA003003B085PH.txt | 56 ++++ UFZ/MSBNK-UFZ-WANA003005070APH.txt | 58 ++++ UFZ/MSBNK-UFZ-WANA0030213166PH.txt | 84 ++++++ UFZ/MSBNK-UFZ-WANA0030237762PH.txt | 86 ++++++ UFZ/MSBNK-UFZ-WANA003025AF82PH.txt | 78 ++++++ UFZ/MSBNK-UFZ-WANA003311C9CFPH.txt | 70 +++++ UFZ/MSBNK-UFZ-WANA003313D9F1PH.txt | 88 ++++++ UFZ/MSBNK-UFZ-WANA0033155BE0PH.txt | 86 ++++++ UFZ/MSBNK-UFZ-WANA0033213166PH.txt | 84 ++++++ UFZ/MSBNK-UFZ-WANA0033237762PH.txt | 94 +++++++ UFZ/MSBNK-UFZ-WANA003325AF82PH.txt | 90 +++++++ UFZ/MSBNK-UFZ-WANA003611C9CFPH.txt | 54 ++++ UFZ/MSBNK-UFZ-WANA003613D9F1PH.txt | 54 ++++ UFZ/MSBNK-UFZ-WANA0036155BE0PH.txt | 52 ++++ UFZ/MSBNK-UFZ-WANA0036213166PH.txt | 62 +++++ UFZ/MSBNK-UFZ-WANA0036237762PH.txt | 66 +++++ UFZ/MSBNK-UFZ-WANA003625AF82PH.txt | 64 +++++ UFZ/MSBNK-UFZ-WANA003711C9CFPH.txt | 131 +++++++++ UFZ/MSBNK-UFZ-WANA003713D9F1PH.txt | 123 +++++++++ UFZ/MSBNK-UFZ-WANA0037155BE0PH.txt | 113 ++++++++ UFZ/MSBNK-UFZ-WANA003911C9CFPH.txt | 106 ++++++++ UFZ/MSBNK-UFZ-WANA003913D9F1PH.txt | 94 +++++++ UFZ/MSBNK-UFZ-WANA0039155BE0PH.txt | 94 +++++++ UFZ/MSBNK-UFZ-WANA0039213166PH.txt | 60 +++++ UFZ/MSBNK-UFZ-WANA0039237762PH.txt | 104 +++++++ UFZ/MSBNK-UFZ-WANA003925AF82PH.txt | 102 +++++++ UFZ/MSBNK-UFZ-WANA004001AD6CPH.txt | 52 ++++ UFZ/MSBNK-UFZ-WANA004003B085PH.txt | 56 ++++ UFZ/MSBNK-UFZ-WANA004005070APH.txt | 64 +++++ UFZ/MSBNK-UFZ-WANA004011C9CFPH.txt | 98 +++++++ UFZ/MSBNK-UFZ-WANA004013D9F1PH.txt | 136 ++++++++++ UFZ/MSBNK-UFZ-WANA0040155BE0PH.txt | 136 ++++++++++ UFZ/MSBNK-UFZ-WANA0040213166PH.txt | 188 +++++++++++++ UFZ/MSBNK-UFZ-WANA0040237762PH.txt | 202 ++++++++++++++ UFZ/MSBNK-UFZ-WANA004025AF82PH.txt | 170 ++++++++++++ UFZ/MSBNK-UFZ-WANA004301AD6CPH.txt | 50 ++++ UFZ/MSBNK-UFZ-WANA004303B085PH.txt | 54 ++++ UFZ/MSBNK-UFZ-WANA004305070APH.txt | 64 +++++ UFZ/MSBNK-UFZ-WANA004311C9CFPH.txt | 90 +++++++ UFZ/MSBNK-UFZ-WANA004313D9F1PH.txt | 90 +++++++ UFZ/MSBNK-UFZ-WANA0043155BE0PH.txt | 84 ++++++ UFZ/MSBNK-UFZ-WANA004501AD6CPH.txt | 47 ++++ UFZ/MSBNK-UFZ-WANA004503B085PH.txt | 47 ++++ UFZ/MSBNK-UFZ-WANA004505070APH.txt | 47 ++++ UFZ/MSBNK-UFZ-WANA004511C9CFPH.txt | 53 ++++ UFZ/MSBNK-UFZ-WANA004513D9F1PH.txt | 59 ++++ UFZ/MSBNK-UFZ-WANA0045155BE0PH.txt | 63 +++++ UFZ/MSBNK-UFZ-WANA0045213166PH.txt | 83 ++++++ UFZ/MSBNK-UFZ-WANA0045237762PH.txt | 87 ++++++ UFZ/MSBNK-UFZ-WANA004525AF82PH.txt | 85 ++++++ UFZ/MSBNK-UFZ-WANA005211C9CFPH.txt | 58 ++++ UFZ/MSBNK-UFZ-WANA005213D9F1PH.txt | 60 +++++ UFZ/MSBNK-UFZ-WANA0052155BE0PH.txt | 60 +++++ UFZ/MSBNK-UFZ-WANA0052213166PH.txt | 54 ++++ UFZ/MSBNK-UFZ-WANA0052237762PH.txt | 52 ++++ UFZ/MSBNK-UFZ-WANA005225AF82PH.txt | 50 ++++ UFZ/MSBNK-UFZ-WANA005501AD6CPH.txt | 51 ++++ UFZ/MSBNK-UFZ-WANA005503B085PH.txt | 49 ++++ UFZ/MSBNK-UFZ-WANA005505070APH.txt | 49 ++++ UFZ/MSBNK-UFZ-WANA005513D9F1PH.txt | 49 ++++ UFZ/MSBNK-UFZ-WANA006101AD6CPH.txt | 49 ++++ UFZ/MSBNK-UFZ-WANA006103B085PH.txt | 65 +++++ UFZ/MSBNK-UFZ-WANA006105070APH.txt | 71 +++++ UFZ/MSBNK-UFZ-WANA006111C9CFPH.txt | 87 ++++++ UFZ/MSBNK-UFZ-WANA006113D9F1PH.txt | 91 +++++++ UFZ/MSBNK-UFZ-WANA0061155BE0PH.txt | 91 +++++++ UFZ/MSBNK-UFZ-WANA0061213166PH.txt | 97 +++++++ UFZ/MSBNK-UFZ-WANA0061237762PH.txt | 95 +++++++ UFZ/MSBNK-UFZ-WANA006125AF82PH.txt | 91 +++++++ UFZ/MSBNK-UFZ-WANA006311C9CFPH.txt | 72 +++++ UFZ/MSBNK-UFZ-WANA006313D9F1PH.txt | 74 +++++ UFZ/MSBNK-UFZ-WANA0063155BE0PH.txt | 70 +++++ UFZ/MSBNK-UFZ-WANA006401AD6CPH.txt | 48 ++++ UFZ/MSBNK-UFZ-WANA006403B085PH.txt | 50 ++++ UFZ/MSBNK-UFZ-WANA006405070APH.txt | 58 ++++ UFZ/MSBNK-UFZ-WANA006501AD6CPH.txt | 64 +++++ UFZ/MSBNK-UFZ-WANA006503B085PH.txt | 68 +++++ UFZ/MSBNK-UFZ-WANA006505070APH.txt | 80 ++++++ UFZ/MSBNK-UFZ-WANA006511C9CFPH.txt | 104 +++++++ UFZ/MSBNK-UFZ-WANA006513D9F1PH.txt | 110 ++++++++ UFZ/MSBNK-UFZ-WANA0065155BE0PH.txt | 102 +++++++ UFZ/MSBNK-UFZ-WANA0065213166PH.txt | 118 ++++++++ UFZ/MSBNK-UFZ-WANA0065237762PH.txt | 122 +++++++++ UFZ/MSBNK-UFZ-WANA006525AF82PH.txt | 112 ++++++++ UFZ/MSBNK-UFZ-WANA006701AD6CPH.txt | 60 +++++ UFZ/MSBNK-UFZ-WANA006703B085PH.txt | 62 +++++ UFZ/MSBNK-UFZ-WANA006705070APH.txt | 56 ++++ UFZ/MSBNK-UFZ-WANA007301AD6CPH.txt | 46 ++++ UFZ/MSBNK-UFZ-WANA007303B085PH.txt | 46 ++++ UFZ/MSBNK-UFZ-WANA007305070APH.txt | 46 ++++ 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UFZ/MSBNK-UFZ-WANA411513D9F1PH.txt create mode 100644 UFZ/MSBNK-UFZ-WANA4115155BE0PH.txt create mode 100644 UFZ/MSBNK-UFZ-WANA4115213166PH.txt create mode 100644 UFZ/MSBNK-UFZ-WANA4115237762PH.txt create mode 100644 UFZ/MSBNK-UFZ-WANA411525AF82PH.txt create mode 100644 UFZ/MSBNK-UFZ-WANA411701AD6CPH.txt create mode 100644 UFZ/MSBNK-UFZ-WANA411703B085PH.txt create mode 100644 UFZ/MSBNK-UFZ-WANA411705070APH.txt create mode 100644 UFZ/MSBNK-UFZ-WANA411711C9CFPH.txt create mode 100644 UFZ/MSBNK-UFZ-WANA411713D9F1PH.txt create mode 100644 UFZ/MSBNK-UFZ-WANA4117155BE0PH.txt create mode 100644 UFZ/MSBNK-UFZ-WANA4117213166PH.txt create mode 100644 UFZ/MSBNK-UFZ-WANA4117237762PH.txt create mode 100644 UFZ/MSBNK-UFZ-WANA411725AF82PH.txt diff --git a/UFZ/MSBNK-UFZ-WANA000201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA000201AD6CPH.txt new file mode 100644 index 00000000000..e7a2a8d3332 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA000201AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA000201AD6CPH +RECORD_TITLE: Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ciprofloxacin +CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H18FN3O3 +CH$EXACT_MASS: 331.133219656 +CH$SMILES: OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCNCC2)C1=O +CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +CH$LINK: CAS 86393-32-0 +CH$LINK: CHEBI 100241 +CH$LINK: KEGG C05349 +CH$LINK: PUBCHEM CID:2764 +CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2662 +CH$LINK: COMPTOX DTXSID8022824 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.025 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.1405 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1311348 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0009000000-f419837b3ad104aac7c0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 332.1415 C17H19FN3O3+ 1 332.1405 3.01 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 332.1415 222173.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA000203B085PH.txt b/UFZ/MSBNK-UFZ-WANA000203B085PH.txt new file mode 100644 index 00000000000..c319299ed18 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA000203B085PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA000203B085PH +RECORD_TITLE: Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ciprofloxacin +CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H18FN3O3 +CH$EXACT_MASS: 331.133219656 +CH$SMILES: OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCNCC2)C1=O +CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +CH$LINK: CAS 86393-32-0 +CH$LINK: CHEBI 100241 +CH$LINK: KEGG C05349 +CH$LINK: PUBCHEM CID:2764 +CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2662 +CH$LINK: COMPTOX DTXSID8022824 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.025 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.1405 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1311348 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0019000000-85ab116b6b70d56cb666 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 288.1516 C16H19FN3O+ 1 288.1507 3.25 + 314.1302 C17H17FN3O2+ 1 314.1299 0.97 + 332.1414 C17H19FN3O3+ 1 332.1405 2.74 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 288.1516 39041.5 116 + 314.1302 4546.7 13 + 332.1414 334951.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA000205070APH.txt b/UFZ/MSBNK-UFZ-WANA000205070APH.txt new file mode 100644 index 00000000000..b44ef987b17 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA000205070APH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA000205070APH +RECORD_TITLE: Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ciprofloxacin +CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H18FN3O3 +CH$EXACT_MASS: 331.133219656 +CH$SMILES: OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCNCC2)C1=O +CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +CH$LINK: CAS 86393-32-0 +CH$LINK: CHEBI 100241 +CH$LINK: KEGG C05349 +CH$LINK: PUBCHEM CID:2764 +CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2662 +CH$LINK: COMPTOX DTXSID8022824 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.025 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.1405 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1311348 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0019-0097000000-347463ba5f8d4cd6f960 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 231.0936 C13H12FN2O+ 1 231.0928 3.35 + 245.1094 C14H14FN2O+ 1 245.1085 3.76 + 268.1457 C13H19FN3O2+ 2 268.1456 0.52 + 288.1516 C16H19FN3O+ 1 288.1507 3.35 + 314.1309 C17H17FN3O2+ 1 314.1299 3.01 + 332.1414 C17H19FN3O3+ 1 332.1405 2.83 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 231.0936 3449.9 12 + 245.1094 39030.9 142 + 268.1457 8672 31 + 288.1516 273281.8 999 + 314.1309 41244.8 150 + 332.1414 229360.8 838 +// diff --git a/UFZ/MSBNK-UFZ-WANA000211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA000211C9CFPH.txt new file mode 100644 index 00000000000..b3ee7889377 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA000211C9CFPH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA000211C9CFPH +RECORD_TITLE: Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ciprofloxacin +CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H18FN3O3 +CH$EXACT_MASS: 331.133219656 +CH$SMILES: OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCNCC2)C1=O +CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +CH$LINK: CAS 86393-32-0 +CH$LINK: CHEBI 100241 +CH$LINK: KEGG C05349 +CH$LINK: PUBCHEM CID:2764 +CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2662 +CH$LINK: COMPTOX DTXSID8022824 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.188 min +MS$FOCUSED_ION: BASE_PEAK 218.0851 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.1405 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1285445.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000j-0092000000-458d855589c118746809 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0653 C4H8N+ 1 70.0651 1.87 + 203.0625 C11H8FN2O+ 1 203.0615 4.78 + 204.0699 C11H9FN2O+ 1 204.0693 2.9 + 205.0779 C11H10FN2O+ 1 205.0772 3.42 + 217.0778 C12H10FN2O+ 1 217.0772 2.73 + 218.0852 C12H11FN2O+ 1 218.085 0.97 + 219.0931 C12H12FN2O+ 1 219.0928 1.33 + 227.1062 C13H13N3O+ 3 227.1053 3.74 + 231.0936 C13H12FN2O+ 1 231.0928 3.33 + 232.0876 C17H12O+ 3 232.0883 -2.72 + 240.1126 C14H14N3O+ 1 240.1131 -2.08 + 245.1092 C14H14FN2O+ 1 245.1085 3.12 + 268.1452 C13H19FN3O2+ 2 268.1456 -1.44 + 286.1362 C16H17FN3O+ 1 286.135 4.14 + 288.1515 C16H19FN3O+ 1 288.1507 2.96 + 314.1307 C17H17FN3O2+ 1 314.1299 2.33 + 332.1412 C17H19FN3O3+ 1 332.1405 2.2 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 70.0653 4316.4 22 + 203.0625 5062.4 26 + 204.0699 9180.6 47 + 205.0779 9318.4 48 + 217.0778 1549.5 8 + 218.0852 1759.4 9 + 219.0931 2949.3 15 + 227.1062 1453 7 + 231.0936 17966.5 93 + 232.0876 1563.7 8 + 240.1126 1923.8 10 + 245.1092 139201.8 723 + 268.1452 24088.5 125 + 286.1362 8008.8 41 + 288.1515 192161.3 999 + 314.1307 46285.5 240 + 332.1412 56306.5 292 +// diff --git a/UFZ/MSBNK-UFZ-WANA000213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA000213D9F1PH.txt new file mode 100644 index 00000000000..da8a956da08 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA000213D9F1PH.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-UFZ-WANA000213D9F1PH +RECORD_TITLE: Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ciprofloxacin +CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H18FN3O3 +CH$EXACT_MASS: 331.133219656 +CH$SMILES: OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCNCC2)C1=O +CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +CH$LINK: CAS 86393-32-0 +CH$LINK: CHEBI 100241 +CH$LINK: KEGG C05349 +CH$LINK: PUBCHEM CID:2764 +CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2662 +CH$LINK: COMPTOX DTXSID8022824 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.188 min +MS$FOCUSED_ION: BASE_PEAK 218.0851 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.1405 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1285445.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0091000000-a8fcc04494973db692d1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0652 C3H8N+ 1 58.0651 0.71 + 70.0653 C4H8N+ 1 70.0651 1.98 + 163.0674 C9H8FN2+ 1 163.0666 4.99 + 184.0641 C8H9FN2O2+ 1 184.0643 -0.69 + 189.0463 C10H6FN2O+ 1 189.0459 2.07 + 191.0624 C10H8FN2O+ 1 191.0615 4.55 + 203.0623 C11H8FN2O+ 1 203.0615 3.65 + 203.075 C12H10FNO+ 1 203.0741 4.47 + 203.0985 C12H12FN2+ 1 203.0979 3.01 + 204.0701 C11H9FN2O+ 1 204.0693 3.72 + 205.0779 C11H10FN2O+ 1 205.0772 3.79 + 217.0781 C12H10FN2O+ 1 217.0772 4.2 + 218.0857 C12H11FN2O+ 1 218.085 3.35 + 219.0934 C12H12FN2O+ 1 219.0928 2.65 + 227.1051 C13H13N3O+ 1 227.1053 -0.89 + 231.0571 C12H8FN2O2+ 1 231.0564 3.1 + 231.0936 C13H12FN2O+ 1 231.0928 3.59 + 232.0894 C17H12O+ 2 232.0883 4.77 + 240.1141 C14H14N3O+ 3 240.1131 4.08 + 245.1094 C14H14FN2O+ 1 245.1085 3.62 + 268.1453 C13H19FN3O2+ 2 268.1456 -0.99 + 286.1363 C16H17FN3O+ 1 286.135 4.57 + 288.1516 C16H19FN3O+ 1 288.1507 3.38 + 294.1243 C14H17FN3O3+ 2 294.1248 -1.79 + 314.1308 C17H17FN3O2+ 1 314.1299 2.62 + 332.1414 C17H19FN3O3+ 1 332.1405 2.75 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 58.0652 1725.8 11 + 70.0653 9667.6 61 + 163.0674 2233.5 14 + 184.0641 1113.7 7 + 189.0463 1805 11 + 191.0624 7891.1 50 + 203.0623 16669 106 + 203.075 2046.2 13 + 203.0985 1373.5 8 + 204.0701 26974.9 172 + 205.0779 22603.4 144 + 217.0781 4948.5 31 + 218.0857 3463.1 22 + 219.0934 3395.9 21 + 227.1051 3492.5 22 + 231.0571 12404.4 79 + 231.0936 24572.1 157 + 232.0894 1585.6 10 + 240.1141 3426.7 21 + 245.1094 156132 999 + 268.1453 17949 114 + 286.1363 5718.4 36 + 288.1516 50315.4 321 + 294.1243 1431.9 9 + 314.1308 35199.6 225 + 332.1414 23883.3 152 +// diff --git a/UFZ/MSBNK-UFZ-WANA0002155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0002155BE0PH.txt new file mode 100644 index 00000000000..8d8d921d2df --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0002155BE0PH.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-UFZ-WANA0002155BE0PH +RECORD_TITLE: Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ciprofloxacin +CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H18FN3O3 +CH$EXACT_MASS: 331.133219656 +CH$SMILES: OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCNCC2)C1=O +CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +CH$LINK: CAS 86393-32-0 +CH$LINK: CHEBI 100241 +CH$LINK: KEGG C05349 +CH$LINK: PUBCHEM CID:2764 +CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2662 +CH$LINK: COMPTOX DTXSID8022824 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.188 min +MS$FOCUSED_ION: BASE_PEAK 218.0851 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.1405 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1285445.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f7k-0090000000-306c61b5ba77c03b81c5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0652 C3H8N+ 1 58.0651 1.03 + 70.0653 C4H8N+ 1 70.0651 2.63 + 163.0672 C9H8FN2+ 1 163.0666 3.59 + 184.064 C8H9FN2O2+ 2 184.0643 -1.61 + 189.0468 C10H6FN2O+ 1 189.0459 4.82 + 191.0622 C10H8FN2O+ 1 191.0615 3.67 + 203.0623 C11H8FN2O+ 1 203.0615 3.73 + 203.0743 C12H10FNO+ 1 203.0741 1.01 + 203.0988 C12H12FN2+ 1 203.0979 4.29 + 204.07 C11H9FN2O+ 1 204.0693 3.43 + 205.0779 C11H10FN2O+ 1 205.0772 3.57 + 217.078 C12H10FN2O+ 1 217.0772 3.71 + 218.086 C12H11FN2O+ 1 218.085 4.4 + 219.0939 C12H12FN2O+ 1 219.0928 4.81 + 231.0572 C12H8FN2O2+ 1 231.0564 3.37 + 231.0936 C13H12FN2O+ 1 231.0928 3.53 + 232.0889 C17H12O+ 3 232.0883 2.74 + 245.1093 C14H14FN2O+ 1 245.1085 3.43 + 286.1344 C16H17FN3O+ 1 286.135 -2.04 + 288.1513 C16H19FN3O+ 1 288.1507 2.22 + 294.1258 C14H17FN3O3+ 1 294.1248 3.29 + 314.1306 C17H17FN3O2+ 1 314.1299 2.04 + 332.1414 C17H19FN3O3+ 1 332.1405 2.66 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 58.0652 1700.5 21 + 70.0653 6257.1 77 + 163.0672 2707 33 + 184.064 2457.9 30 + 189.0468 6680.9 83 + 191.0622 10130.6 125 + 203.0623 25526 317 + 203.0743 1711.4 21 + 203.0988 1439.1 17 + 204.07 30041.3 373 + 205.0779 23045.8 286 + 217.078 7289 90 + 218.086 2498.2 31 + 219.0939 2776 34 + 231.0572 41571.3 516 + 231.0936 19340.8 240 + 232.0889 1308.8 16 + 245.1093 80332.8 999 + 286.1344 1400.1 17 + 288.1513 6987 86 + 294.1258 2031.2 25 + 314.1306 15858.4 197 + 332.1414 9541.7 118 +// diff --git a/UFZ/MSBNK-UFZ-WANA0002213166PH.txt b/UFZ/MSBNK-UFZ-WANA0002213166PH.txt new file mode 100644 index 00000000000..0e9b39a1f4a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0002213166PH.txt @@ -0,0 +1,124 @@ +ACCESSION: MSBNK-UFZ-WANA0002213166PH +RECORD_TITLE: Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ciprofloxacin +CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H18FN3O3 +CH$EXACT_MASS: 331.133219656 +CH$SMILES: OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCNCC2)C1=O +CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +CH$LINK: CAS 86393-32-0 +CH$LINK: CHEBI 100241 +CH$LINK: KEGG C05349 +CH$LINK: PUBCHEM CID:2764 +CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2662 +CH$LINK: COMPTOX DTXSID8022824 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.236 min +MS$FOCUSED_ION: BASE_PEAK 218.0851 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.1405 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1388999.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f89-0390000000-8fc2cf28de0189e72cba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.07 + 70.0653 C4H8N+ 1 70.0651 2.19 + 135.0484 C8H6FN+ 1 135.0479 3.73 + 136.0563 C8H7FN+ 1 136.0557 4.15 + 156.0685 C10H8N2+ 1 156.0682 1.61 + 161.0512 C9H6FN2+ 1 161.051 1.3 + 163.0671 C9H8FN2+ 1 163.0666 2.89 + 169.0768 C8H10FN2O+ 2 169.0772 -2.19 + 174.0718 C11H9FN+ 1 174.0714 2.72 + 175.0673 C10H8FN2+ 1 175.0666 4.12 + 176.0508 C10H7FNO+ 1 176.0506 0.92 + 176.075 C10H9FN2+ 1 176.0744 3.32 + 182.0847 C9H11FN2O+ 2 182.085 -1.76 + 184.0636 C8H9FN2O2+ 2 184.0643 -3.42 + 185.0717 C11H9N2O+ 2 185.0709 4.18 + 187.0673 C11H8FN2+ 1 187.0666 3.64 + 188.0511 C11H7FNO+ 1 188.0506 2.6 + 189.0465 C10H6FN2O+ 1 189.0459 3.25 + 189.083 C11H10FN2+ 1 189.0823 4.18 + 191.0621 C10H8FN2O+ 1 191.0615 3.31 + 201.083 C12H10FN2+ 1 201.0823 3.54 + 202.0546 C11H7FN2O+ 1 202.0537 4.4 + 202.0668 C12H9FNO+ 1 202.0663 2.5 + 202.0905 C12H11FN2+ 1 202.0901 2.02 + 203.0622 C11H8FN2O+ 1 203.0615 3.41 + 203.0746 C12H10FNO+ 1 203.0741 2.72 + 204.07 C11H9FN2O+ 1 204.0693 3.26 + 205.0778 C11H10FN2O+ 1 205.0772 3.02 + 215.0623 C12H8FN2O+ 1 215.0615 3.44 + 216.07 C12H9FN2O+ 1 216.0693 2.94 + 217.0778 C12H10FN2O+ 1 217.0772 2.8 + 226.0982 C10H13FN3O2+ 3 226.0986 -1.99 + 229.0778 C13H10FN2O+ 1 229.0772 2.86 + 231.0572 C12H8FN2O2+ 1 231.0564 3.21 + 231.0936 C13H12FN2O+ 1 231.0928 3.44 + 245.1092 C14H14FN2O+ 1 245.1085 2.99 + 268.1453 C13H19FN3O2+ 2 268.1456 -1.02 + 314.131 C17H17FN3O2+ 1 314.1299 3.36 + 332.1412 C17H19FN3O3+ 1 332.1405 1.99 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 56.0494 2651.8 24 + 70.0653 9024.6 84 + 135.0484 5976.6 56 + 136.0563 11027.7 103 + 156.0685 3121.7 29 + 161.0512 1836.4 17 + 163.0671 5129.1 48 + 169.0768 4398.2 41 + 174.0718 3040.3 28 + 175.0673 4744.1 44 + 176.0508 2829.5 26 + 176.075 15107.6 141 + 182.0847 2276.6 21 + 184.0636 4883.4 45 + 185.0717 3157.5 29 + 187.0673 2602.3 24 + 188.0511 2230.3 20 + 189.0465 27038.2 253 + 189.083 9173.6 86 + 191.0621 14899.6 139 + 201.083 1878 17 + 202.0546 3164.4 29 + 202.0668 6170.8 57 + 202.0905 3460.9 32 + 203.0622 54138.7 508 + 203.0746 4933.4 46 + 204.07 45049.5 422 + 205.0778 38193 358 + 215.0623 4384.7 41 + 216.07 3773.1 35 + 217.0778 9487.3 89 + 226.0982 1397.2 13 + 229.0778 6906 64 + 231.0572 106448.6 999 + 231.0936 18947.5 177 + 245.1092 54514.8 511 + 268.1453 1025.6 9 + 314.131 6942.1 65 + 332.1412 3818.2 35 +// diff --git a/UFZ/MSBNK-UFZ-WANA0002237762PH.txt b/UFZ/MSBNK-UFZ-WANA0002237762PH.txt new file mode 100644 index 00000000000..127ee22586e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0002237762PH.txt @@ -0,0 +1,128 @@ +ACCESSION: MSBNK-UFZ-WANA0002237762PH +RECORD_TITLE: Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ciprofloxacin +CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H18FN3O3 +CH$EXACT_MASS: 331.133219656 +CH$SMILES: OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCNCC2)C1=O +CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +CH$LINK: CAS 86393-32-0 +CH$LINK: CHEBI 100241 +CH$LINK: KEGG C05349 +CH$LINK: PUBCHEM CID:2764 +CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2662 +CH$LINK: COMPTOX DTXSID8022824 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.236 min +MS$FOCUSED_ION: BASE_PEAK 218.0851 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.1405 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1388999.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f89-0590000000-4627daa16a92729e90e0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.63 + 70.0653 C4H8N+ 1 70.0651 2.73 + 135.0484 C8H6FN+ 1 135.0479 3.96 + 136.0562 C8H7FN+ 1 136.0557 3.93 + 148.0562 C9H7FN+ 1 148.0557 3.65 + 154.0658 C8H9FNO+ 2 154.0663 -3.31 + 155.061 C7H8FN2O+ 2 155.0615 -3.08 + 156.0685 C10H8N2+ 1 156.0682 2.1 + 161.0515 C9H6FN2+ 1 161.051 3.48 + 162.0357 C9H5FNO+ 1 162.035 4.54 + 163.067 C9H8FN2+ 1 163.0666 2.61 + 164.051 C9H7FNO+ 1 164.0506 2.45 + 169.0769 C8H10FN2O+ 2 169.0772 -1.83 + 174.072 C11H9FN+ 1 174.0714 3.86 + 175.0673 C10H8FN2+ 1 175.0666 3.94 + 176.0514 C10H7FNO+ 1 176.0506 4.48 + 176.0751 C10H9FN2+ 1 176.0744 3.58 + 177.0578 C10H8FNO+ 2 177.0584 -3.39 + 182.0847 C9H11FN2O+ 2 182.085 -1.68 + 184.064 C8H9FN2O2+ 1 184.0643 -1.18 + 185.0715 C11H9N2O+ 2 185.0709 2.94 + 187.0671 C11H8FN2+ 1 187.0666 2.66 + 189.0465 C10H6FN2O+ 1 189.0459 3.33 + 189.083 C11H10FN2+ 1 189.0823 3.69 + 191.0623 C10H8FN2O+ 1 191.0615 3.95 + 201.0822 C12H10FN2+ 1 201.0823 -0.49 + 202.0536 C11H7FN2O+ 1 202.0537 -0.51 + 202.0665 C12H9FNO+ 1 202.0663 1.37 + 202.0904 C12H11FN2+ 1 202.0901 1.41 + 203.0621 C11H8FN2O+ 1 203.0615 3.04 + 203.0744 C12H10FNO+ 1 203.0741 1.59 + 204.0699 C11H9FN2O+ 1 204.0693 2.81 + 205.0778 C11H10FN2O+ 1 205.0772 3.02 + 215.0622 C12H8FN2O+ 1 215.0615 3.09 + 216.0702 C12H9FN2O+ 1 216.0693 4 + 217.0781 C12H10FN2O+ 1 217.0772 4.48 + 226.0983 C10H13FN3O2+ 3 226.0986 -1.52 + 229.0776 C13H10FN2O+ 1 229.0772 1.72 + 231.0571 C12H8FN2O2+ 1 231.0564 2.95 + 231.0932 C13H12FN2O+ 1 231.0928 1.72 + 245.1092 C14H14FN2O+ 1 245.1085 2.93 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 56.0495 1599 18 + 70.0653 4130.6 48 + 135.0484 5140.5 60 + 136.0562 8786.1 104 + 148.0562 6220.5 73 + 154.0658 1992.3 23 + 155.061 2582.6 30 + 156.0685 2978.9 35 + 161.0515 1689.3 20 + 162.0357 2030.1 24 + 163.067 2158.3 25 + 164.051 1439 17 + 169.0769 3699.8 43 + 174.072 3756.5 44 + 175.0673 4651.5 55 + 176.0514 2967.4 35 + 176.0751 13553.6 160 + 177.0578 1417.2 16 + 182.0847 3277.4 38 + 184.064 3102 36 + 185.0715 1961.1 23 + 187.0671 2765.7 32 + 189.0465 28354.4 336 + 189.083 6543.6 77 + 191.0623 10202.8 121 + 201.0822 1297.5 15 + 202.0536 1608.7 19 + 202.0665 5561.2 65 + 202.0904 1182.3 14 + 203.0621 46221.5 548 + 203.0744 3082.6 36 + 204.0699 17920.2 212 + 205.0778 21641.4 256 + 215.0622 2564.8 30 + 216.0702 1425.7 16 + 217.0781 4754.2 56 + 226.0983 1526.6 18 + 229.0776 4505.4 53 + 231.0571 84218.6 999 + 231.0932 6405.6 75 + 245.1092 11284.3 133 +// diff --git a/UFZ/MSBNK-UFZ-WANA000225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA000225AF82PH.txt new file mode 100644 index 00000000000..8dc70cfa083 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA000225AF82PH.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-UFZ-WANA000225AF82PH +RECORD_TITLE: Ciprofloxacin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ciprofloxacin +CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H18FN3O3 +CH$EXACT_MASS: 331.133219656 +CH$SMILES: OC(=O)C1=CN(C2CC2)C2=C(C=C(F)C(=C2)N2CCNCC2)C1=O +CH$IUPAC: InChI=1S/C17H18FN3O3/c18-13-7-11-14(8-15(13)20-5-3-19-4-6-20)21(10-1-2-10)9-12(16(11)22)17(23)24/h7-10,19H,1-6H2,(H,23,24) +CH$LINK: CAS 86393-32-0 +CH$LINK: CHEBI 100241 +CH$LINK: KEGG C05349 +CH$LINK: PUBCHEM CID:2764 +CH$LINK: INCHIKEY MYSWGUAQZAJSOK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2662 +CH$LINK: COMPTOX DTXSID8022824 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.236 min +MS$FOCUSED_ION: BASE_PEAK 218.0851 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.1405 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1388999.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f8i-0690000000-6894ad5c423ed8f8bb7a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0653 C4H8N+ 1 70.0651 2.73 + 135.0483 C8H6FN+ 1 135.0479 2.83 + 136.0563 C8H7FN+ 1 136.0557 4.38 + 148.0561 C9H7FN+ 1 148.0557 2.73 + 154.0657 C8H9FNO+ 2 154.0663 -3.61 + 155.0611 C7H8FN2O+ 2 155.0615 -2.79 + 156.0684 C10H8N2+ 1 156.0682 1.32 + 161.0515 C9H6FN2+ 1 161.051 3.39 + 162.0352 C9H5FNO+ 1 162.035 1.71 + 164.0508 C9H7FNO+ 1 164.0506 0.96 + 174.0715 C11H9FN+ 1 174.0714 0.97 + 175.0673 C10H8FN2+ 1 175.0666 3.94 + 176.075 C10H9FN2+ 1 176.0744 3.32 + 177.0592 C10H8FNO+ 1 177.0584 4.02 + 185.0705 C11H9N2O+ 1 185.0709 -2.34 + 187.0674 C11H8FN2+ 1 187.0666 4.29 + 188.0514 C11H7FNO+ 1 188.0506 3.98 + 189.0464 C10H6FN2O+ 1 189.0459 3.01 + 189.0824 C11H10FN2+ 1 189.0823 0.87 + 191.0623 C10H8FN2O+ 1 191.0615 4.03 + 201.0825 C12H10FN2+ 1 201.0823 1.11 + 202.0671 C12H9FNO+ 1 202.0663 4.09 + 202.0897 C12H11FN2+ 1 202.0901 -1.76 + 203.0621 C11H8FN2O+ 1 203.0615 2.96 + 203.0739 C12H10FNO+ 2 203.0741 -0.81 + 204.0697 C11H9FN2O+ 1 204.0693 1.76 + 205.0777 C11H10FN2O+ 1 205.0772 2.8 + 215.0621 C12H8FN2O+ 1 215.0615 2.52 + 217.0782 C12H10FN2O+ 1 217.0772 4.97 + 229.0781 C13H10FN2O+ 1 229.0772 3.92 + 231.0571 C12H8FN2O2+ 1 231.0564 2.68 + 245.1087 C14H14FN2O+ 1 245.1085 0.81 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 70.0653 2001.4 42 + 135.0483 4761.3 100 + 136.0563 5293 112 + 148.0561 7130.7 150 + 154.0657 3580.9 75 + 155.0611 2028.9 42 + 156.0684 2167.2 45 + 161.0515 1482.4 31 + 162.0352 3618.3 76 + 164.0508 1143 24 + 174.0715 3493.7 73 + 175.0673 6126 129 + 176.075 7926.7 167 + 177.0592 1158.2 24 + 185.0705 1922.9 40 + 187.0674 2573.3 54 + 188.0514 2004 42 + 189.0464 19149.6 405 + 189.0824 2136.9 45 + 191.0623 4690.8 99 + 201.0825 1594.6 33 + 202.0671 2603.6 55 + 202.0897 1170.1 24 + 203.0621 28830.4 610 + 203.0739 1721.9 36 + 204.0697 3569.2 75 + 205.0777 11001.8 232 + 215.0621 2201.1 46 + 217.0782 2439.6 51 + 229.0781 2404.2 50 + 231.0571 47197.3 999 + 245.1087 1595.5 33 +// diff --git a/UFZ/MSBNK-UFZ-WANA0003213166PH.txt b/UFZ/MSBNK-UFZ-WANA0003213166PH.txt new file mode 100644 index 00000000000..1edd57e1b29 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0003213166PH.txt @@ -0,0 +1,195 @@ +ACCESSION: MSBNK-UFZ-WANA0003213166PH +RECORD_TITLE: Phenazone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Phenazone +CH$NAME: Antipyrine +CH$NAME: 1,5-dimethyl-2-phenylpyrazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H12N2O +CH$EXACT_MASS: 188.094963004 +CH$SMILES: CN1N(C(=O)C=C1C)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +CH$LINK: CAS 60-80-0 +CH$LINK: CHEBI 31225 +CH$LINK: KEGG C13244 +CH$LINK: PUBCHEM CID:2206 +CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2121 +CH$LINK: COMPTOX DTXSID6021117 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.809 min +MS$FOCUSED_ION: BASE_PEAK 189.1031 +MS$FOCUSED_ION: PRECURSOR_M/Z 189.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20516604 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052r-2900000000-ebeab8ff00616a759d7c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0177 C3H3O+ 1 55.0178 -2.98 + 55.0541 C4H7+ 1 55.0542 -2.44 + 56.0493 C3H6N+ 1 56.0495 -2.71 + 58.065 C3H8N+ 1 58.0651 -2.47 + 65.0385 C5H5+ 1 65.0386 -1.15 + 68.0494 C4H6N+ 1 68.0495 -0.99 + 69.0573 C4H7N+ 1 69.0573 0.18 + 70.0651 C4H8N+ 1 70.0651 -0.86 + 77.0386 C6H5+ 1 77.0386 0.88 + 79.0543 C6H7+ 1 79.0542 1.38 + 81.0448 C4H5N2+ 1 81.0447 1.07 + 83.0604 C4H7N2+ 1 83.0604 0.79 + 86.0602 C4H8NO+ 1 86.06 1.81 + 91.0544 C7H7+ 1 91.0542 1.61 + 92.0495 C6H6N+ 1 92.0495 0.78 + 93.0337 C6H5O+ 1 93.0335 1.9 + 93.0575 C6H7N+ 1 93.0573 2.16 + 94.0653 C6H8N+ 1 94.0651 1.97 + 95.0494 C6H7O+ 1 95.0491 2.32 + 95.0605 C5H7N2+ 1 95.0604 1.65 + 96.0445 C5H6NO+ 1 96.0444 1.44 + 96.0684 C5H8N2+ 1 96.0682 1.7 + 98.0602 C5H8NO+ 1 98.06 1.47 + 103.0544 C8H7+ 1 103.0542 1.63 + 104.0497 C7H6N+ 1 104.0495 1.71 + 105.0337 C7H5O+ 1 105.0335 1.75 + 105.0449 C6H5N2+ 1 105.0447 1.79 + 105.0574 C7H7N+ 1 105.0573 1.25 + 105.0701 C8H9+ 1 105.0699 2.17 + 106.0653 C7H8N+ 1 106.0651 1.53 + 107.0607 C6H7N2+ 1 107.0604 3.1 + 107.0726 C7H9N+ 1 107.073 -3.12 + 111.0557 C5H7N2O+ 1 111.0553 3.28 + 115.0544 C9H7+ 1 115.0542 1.52 + 117.0575 C8H7N+ 1 117.0573 1.72 + 117.0701 C9H9+ 1 117.0699 1.63 + 118.0653 C8H8N+ 1 118.0651 1.44 + 120.0809 C8H10N+ 1 120.0808 1.35 + 121.0763 C7H9N2+ 1 121.076 1.99 + 128.0492 C9H6N+ 1 128.0495 -2.21 + 129.0575 C9H7N+ 1 129.0573 1.48 + 129.0701 C10H9+ 1 129.0699 1.69 + 130.0654 C9H8N+ 1 130.0651 1.93 + 131.0605 C8H7N2+ 1 131.0604 1.01 + 131.0731 C9H9N+ 1 131.073 1.46 + 132.0683 C8H8N2+ 1 132.0682 1.01 + 132.081 C9H10N+ 1 132.0808 1.33 + 133.0524 C8H7NO+ 1 133.0522 1.16 + 133.0763 C8H9N2+ 1 133.076 2.15 + 133.0891 C9H11N+ 1 133.0886 3.62 + 134.0966 C9H12N+ 1 134.0964 1.55 + 135.0552 C7H7N2O+ 1 135.0553 -0.41 + 143.0735 C10H9N+ 1 143.073 4.17 + 144.081 C10H10N+ 1 144.0808 1.81 + 145.0651 C10H9O+ 1 145.0648 1.94 + 145.0762 C9H9N2+ 1 145.076 1.29 + 145.0891 C10H11N+ 1 145.0886 3.58 + 146.0841 C9H10N2+ 1 146.0838 1.91 + 146.0967 C10H12N+ 1 146.0964 1.78 + 147.0919 C9H11N2+ 1 147.0917 1.58 + 148.0759 C9H10NO+ 1 148.0757 1.4 + 149.0711 C8H9N2O+ 1 149.0709 1.31 + 155.0601 C10H7N2+ 1 155.0604 -1.91 + 157.0525 C10H7NO+ 1 157.0522 1.54 + 158.0606 C10H8NO+ 1 158.06 3.36 + 159.0557 C9H7N2O+ 1 159.0553 2.39 + 159.092 C10H11N2+ 1 159.0917 2.05 + 160.0999 C10H12N2+ 1 160.0995 2.32 + 161.1076 C10H13N2+ 1 161.1073 1.74 + 162.0906 C10H12NO+ 1 162.0913 -4.63 + 172.076 C11H10NO+ 1 172.0757 1.88 + 173.0711 C10H9N2O+ 1 173.0709 1.18 + 174.079 C10H10N2O+ 1 174.0788 1.61 + 189.1025 C11H13N2O+ 1 189.1022 1.61 +PK$NUM_PEAK: 74 +PK$PEAK: m/z int. rel.int. + 55.0177 20719.8 11 + 55.0541 9928.9 5 + 56.0493 474958.1 265 + 58.065 436032 243 + 65.0385 56294.9 31 + 68.0494 22801.4 12 + 69.0573 14535.1 8 + 70.0651 27251.7 15 + 77.0386 68334.9 38 + 79.0543 11257.8 6 + 81.0448 37116.3 20 + 83.0604 4000 2 + 86.0602 9624.4 5 + 91.0544 102915.9 57 + 92.0495 26058.3 14 + 93.0337 28385.8 15 + 93.0575 7497.5 4 + 94.0653 16988.6 9 + 95.0494 14478.6 8 + 95.0605 43277 24 + 96.0445 37025.5 20 + 96.0684 243586.9 136 + 98.0602 98204.7 54 + 103.0544 33259.9 18 + 104.0497 568178.5 317 + 105.0337 29273.3 16 + 105.0449 26630.6 14 + 105.0574 17345.2 9 + 105.0701 33920.5 18 + 106.0653 347007.9 193 + 107.0607 4629.6 2 + 107.0726 3842.9 2 + 111.0557 16156.7 9 + 115.0544 27053.5 15 + 117.0575 57048.6 31 + 117.0701 148847.1 83 + 118.0653 230380.2 128 + 120.0809 187880 104 + 121.0763 6205.9 3 + 128.0492 4827.7 2 + 129.0575 17715.7 9 + 129.0701 4247.1 2 + 130.0654 247905 138 + 131.0605 36483.1 20 + 131.0731 306415.8 171 + 132.0683 25176.1 14 + 132.081 147256.1 82 + 133.0524 46340 25 + 133.0763 36750.5 20 + 133.0891 4794.7 2 + 134.0966 49689.7 27 + 135.0552 8989.6 5 + 143.0735 9051.4 5 + 144.081 281472.6 157 + 145.0651 119928.5 66 + 145.0762 59357.3 33 + 145.0891 18749.2 10 + 146.0841 287766.9 160 + 146.0967 61529.6 34 + 147.0919 508852.4 284 + 148.0759 32142.5 17 + 149.0711 44441.9 24 + 155.0601 5545.1 3 + 157.0525 42922.4 23 + 158.0606 16595 9 + 159.0557 9862.8 5 + 159.092 12294.8 6 + 160.0999 19789.9 11 + 161.1076 255540.4 142 + 162.0906 5567.3 3 + 172.076 49999.5 27 + 173.0711 9360.1 5 + 174.079 248511.6 138 + 189.1025 1788549.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0003237762PH.txt b/UFZ/MSBNK-UFZ-WANA0003237762PH.txt new file mode 100644 index 00000000000..5ce2611d121 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0003237762PH.txt @@ -0,0 +1,199 @@ +ACCESSION: MSBNK-UFZ-WANA0003237762PH +RECORD_TITLE: Phenazone; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Phenazone +CH$NAME: Antipyrine +CH$NAME: 1,5-dimethyl-2-phenylpyrazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H12N2O +CH$EXACT_MASS: 188.094963004 +CH$SMILES: CN1N(C(=O)C=C1C)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +CH$LINK: CAS 60-80-0 +CH$LINK: CHEBI 31225 +CH$LINK: KEGG C13244 +CH$LINK: PUBCHEM CID:2206 +CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2121 +CH$LINK: COMPTOX DTXSID6021117 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: 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b/UFZ/MSBNK-UFZ-WANA000325AF82PH.txt @@ -0,0 +1,197 @@ +ACCESSION: MSBNK-UFZ-WANA000325AF82PH +RECORD_TITLE: Phenazone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Phenazone +CH$NAME: Antipyrine +CH$NAME: 1,5-dimethyl-2-phenylpyrazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H12N2O +CH$EXACT_MASS: 188.094963004 +CH$SMILES: CN1N(C(=O)C=C1C)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C11H12N2O/c1-9-8-11(14)13(12(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3 +CH$LINK: CAS 60-80-0 +CH$LINK: CHEBI 31225 +CH$LINK: KEGG C13244 +CH$LINK: PUBCHEM CID:2206 +CH$LINK: INCHIKEY VEQOALNAAJBPNY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2121 +CH$LINK: COMPTOX DTXSID6021117 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: 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155.0604 7038 14 + 157.0524 21037 44 + 158.0602 4482.5 9 + 159.0555 16091.4 33 + 159.092 5967.7 12 + 160.1001 5462.4 11 + 161.1076 33198.6 69 + 172.0757 13063 27 + 173.0711 19220.3 40 + 174.079 70854.5 148 + 189.1025 138343.8 290 +// diff --git a/UFZ/MSBNK-UFZ-WANA000501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA000501AD6CPH.txt new file mode 100644 index 00000000000..4e78ce14c04 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA000501AD6CPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA000501AD6CPH +RECORD_TITLE: Dichlorvos; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dichlorvos +CH$NAME: 2,2-dichloroethenyl dimethyl phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C4H7Cl2O4P +CH$EXACT_MASS: 219.945900694 +CH$SMILES: COP(=O)(OC)OC=C(Cl)Cl +CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +CH$LINK: CAS 62-73-7 +CH$LINK: CHEBI 34690 +CH$LINK: KEGG C14430 +CH$LINK: PUBCHEM CID:3039 +CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2931 +CH$LINK: COMPTOX DTXSID5020449 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.334 min +MS$FOCUSED_ION: BASE_PEAK 237.1242 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.9532 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 250431.3 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0090000000-796793fe611ffae6e614 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0053 C3H6ClO2+ 2 109.0051 2.32 + 127.0162 C3H8ClO3+ 1 127.0156 4.27 + 144.9824 C3H7Cl2O2+ 1 144.9818 4.73 + 220.954 C4H8Cl2O4P+ 1 220.9532 3.8 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 109.0053 1931.5 10 + 127.0162 3089.7 16 + 144.9824 1244.7 6 + 220.954 186362.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA000503B085PH.txt b/UFZ/MSBNK-UFZ-WANA000503B085PH.txt new file mode 100644 index 00000000000..de499fa96b6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA000503B085PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA000503B085PH +RECORD_TITLE: Dichlorvos; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dichlorvos +CH$NAME: 2,2-dichloroethenyl dimethyl phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C4H7Cl2O4P +CH$EXACT_MASS: 219.945900694 +CH$SMILES: COP(=O)(OC)OC=C(Cl)Cl +CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +CH$LINK: CAS 62-73-7 +CH$LINK: CHEBI 34690 +CH$LINK: KEGG C14430 +CH$LINK: PUBCHEM CID:3039 +CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2931 +CH$LINK: COMPTOX DTXSID5020449 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.334 min +MS$FOCUSED_ION: BASE_PEAK 237.1242 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.9532 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 250431.3 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0290000000-8e889e97f3439d7fde54 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0055 C3H6ClO2+ 1 109.0051 3.44 + 127.016 C3H8ClO3+ 2 127.0156 3.13 + 144.9822 C3H7Cl2O2+ 2 144.9818 3.04 + 220.954 C4H8Cl2O4P+ 1 220.9532 3.87 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 109.0055 13496.8 27 + 127.016 81029 164 + 144.9822 18998.2 38 + 220.954 493150 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA000505070APH.txt b/UFZ/MSBNK-UFZ-WANA000505070APH.txt new file mode 100644 index 00000000000..4b44841d427 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA000505070APH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA000505070APH +RECORD_TITLE: Dichlorvos; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dichlorvos +CH$NAME: 2,2-dichloroethenyl dimethyl phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C4H7Cl2O4P +CH$EXACT_MASS: 219.945900694 +CH$SMILES: COP(=O)(OC)OC=C(Cl)Cl +CH$IUPAC: InChI=1S/C4H7Cl2O4P/c1-8-11(7,9-2)10-3-4(5)6/h3H,1-2H3 +CH$LINK: CAS 62-73-7 +CH$LINK: CHEBI 34690 +CH$LINK: KEGG C14430 +CH$LINK: PUBCHEM CID:3039 +CH$LINK: INCHIKEY OEBRKCOSUFCWJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2931 +CH$LINK: COMPTOX DTXSID5020449 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.334 min +MS$FOCUSED_ION: BASE_PEAK 237.1242 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.9532 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 250431.3 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00fr-0970000000-b227d8e8ce7cf3025b8b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 76.9791 C2H2ClO+ 1 76.9789 2.73 + 78.9945 C2H4ClO+ 2 78.9945 -0.72 + 109.0053 C3H6ClO2+ 2 109.0051 2.18 + 127.0159 C3H8ClO3+ 2 127.0156 2.34 + 144.9821 C3H7Cl2O2+ 2 144.9818 2.62 + 220.9539 C4H8Cl2O4P+ 1 220.9532 3.25 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 76.9791 1743.9 4 + 78.9945 4323.8 10 + 109.0053 68049.4 165 + 127.0159 400867.8 973 + 144.9821 51476.2 124 + 220.9539 411402.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA000611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA000611C9CFPH.txt new file mode 100644 index 00000000000..05258929f7a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA000611C9CFPH.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-UFZ-WANA000611C9CFPH +RECORD_TITLE: Azinphos methyl; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Azinphos methyl +CH$NAME: Azinphos-methyl +CH$NAME: 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H12N3O3PS2 +CH$EXACT_MASS: 317.005769874 +CH$SMILES: COP(=S)(OC)SCN1N=NC2=CC=CC=C2C1=O +CH$IUPAC: InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 +CH$LINK: CAS 86-50-0 +CH$LINK: CHEBI 2953 +CH$LINK: KEGG C11018 +CH$LINK: PUBCHEM CID:2268 +CH$LINK: INCHIKEY CJJOSEISRRTUQB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2181 +CH$LINK: COMPTOX DTXSID3020122 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.764 min +MS$FOCUSED_ION: BASE_PEAK 339.9961 +MS$FOCUSED_ION: PRECURSOR_M/Z 318.013 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2109922.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dl-0900000000-bccfcd8e0f0939078d86 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0389 C2H8NP+ 2 77.0389 -0.15 + 78.9947 CH4O2P+ 1 78.9943 4.72 + 104.0501 CH12O3S+ 2 104.0502 -1.03 + 105.034 C3H8NOP+ 2 105.0338 1.71 + 124.9826 C2H6O2PS+ 1 124.9821 4.37 + 132.045 C4H9N2OP+ 2 132.0447 2.15 + 135.0446 C4H10NO2P+ 2 135.0444 1.81 + 142.9933 C2H8O3PS+ 1 142.9926 4.48 + 148.0224 C2H12O3S2+ 2 148.0222 1.39 + 157.0089 C3H10O3PS+ 1 157.0083 4.1 + 167.0169 C4H10NO2PS+ 2 167.0164 2.48 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 77.0389 1716.9 18 + 78.9947 2556.8 27 + 104.0501 4426.9 48 + 105.034 4135.3 45 + 124.9826 91475.2 999 + 132.045 19136.6 208 + 135.0446 1016.5 11 + 142.9933 49321.2 538 + 148.0224 910.2 9 + 157.0089 1493.8 16 + 167.0169 14315.2 156 +// diff --git a/UFZ/MSBNK-UFZ-WANA000613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA000613D9F1PH.txt new file mode 100644 index 00000000000..acba83729fe --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA000613D9F1PH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA000613D9F1PH +RECORD_TITLE: Azinphos methyl; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Azinphos methyl +CH$NAME: Azinphos-methyl +CH$NAME: 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H12N3O3PS2 +CH$EXACT_MASS: 317.005769874 +CH$SMILES: COP(=S)(OC)SCN1N=NC2=CC=CC=C2C1=O +CH$IUPAC: InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 +CH$LINK: CAS 86-50-0 +CH$LINK: CHEBI 2953 +CH$LINK: KEGG C11018 +CH$LINK: PUBCHEM CID:2268 +CH$LINK: INCHIKEY CJJOSEISRRTUQB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2181 +CH$LINK: COMPTOX DTXSID3020122 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.764 min +MS$FOCUSED_ION: BASE_PEAK 339.9961 +MS$FOCUSED_ION: PRECURSOR_M/Z 318.013 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2109922.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-ec5c632da934d15ec987 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0389 C2H8NP+ 2 77.0389 -0.06 + 78.9946 CH4O2P+ 1 78.9943 3.56 + 104.05 CH12O3S+ 2 104.0502 -1.4 + 105.0339 C3H8NOP+ 2 105.0338 0.98 + 105.0449 C2H8N3P+ 3 105.045 -0.93 + 124.9825 C2H6O2PS+ 1 124.9821 3.76 + 132.0449 C4H9N2OP+ 2 132.0447 1.8 + 142.9932 C2H8O3PS+ 1 142.9926 3.95 + 157.0085 C3H10O3PS+ 1 157.0083 1.57 + 167.0169 C4H10NO2PS+ 2 167.0164 2.67 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 77.0389 2168.2 38 + 78.9946 4460.2 80 + 104.05 4141 74 + 105.0339 3839 68 + 105.0449 1009.1 18 + 124.9825 55686 999 + 132.0449 7502.3 134 + 142.9932 25913.5 464 + 157.0085 1095.4 19 + 167.0169 6160.4 110 +// diff --git a/UFZ/MSBNK-UFZ-WANA0006155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0006155BE0PH.txt new file mode 100644 index 00000000000..7a46ff19588 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0006155BE0PH.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-UFZ-WANA0006155BE0PH +RECORD_TITLE: Azinphos methyl; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Azinphos methyl +CH$NAME: Azinphos-methyl +CH$NAME: 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H12N3O3PS2 +CH$EXACT_MASS: 317.005769874 +CH$SMILES: COP(=S)(OC)SCN1N=NC2=CC=CC=C2C1=O +CH$IUPAC: InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 +CH$LINK: CAS 86-50-0 +CH$LINK: CHEBI 2953 +CH$LINK: KEGG C11018 +CH$LINK: PUBCHEM CID:2268 +CH$LINK: INCHIKEY CJJOSEISRRTUQB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2181 +CH$LINK: COMPTOX DTXSID3020122 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.764 min +MS$FOCUSED_ION: BASE_PEAK 339.9961 +MS$FOCUSED_ION: PRECURSOR_M/Z 318.013 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2109922.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-1900000000-5d69610fb2fb29410ec8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0389 C2H8NP+ 2 77.0389 -0.25 + 78.9946 CH4O2P+ 1 78.9943 3.85 + 104.05 CH12O3S+ 2 104.0502 -1.47 + 105.0341 C3H8NOP+ 1 105.0338 2.73 + 105.0451 C2H8N3P+ 3 105.045 0.96 + 124.9826 C2H6O2PS+ 1 124.9821 4.31 + 132.045 C4H9N2OP+ 2 132.0447 1.92 + 142.9932 C2H8O3PS+ 1 142.9926 4.27 + 167.0171 C4H10NO2PS+ 1 167.0164 3.76 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 77.0389 4577.3 120 + 78.9946 7898.3 208 + 104.05 3759 99 + 105.0341 3940.8 104 + 105.0451 2258.7 59 + 124.9826 37804.6 999 + 132.045 4006.7 105 + 142.9932 16344 431 + 167.0171 3630.4 95 +// diff --git a/UFZ/MSBNK-UFZ-WANA0006213166PH.txt b/UFZ/MSBNK-UFZ-WANA0006213166PH.txt new file mode 100644 index 00000000000..10416477a68 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0006213166PH.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-UFZ-WANA0006213166PH +RECORD_TITLE: Azinphos methyl; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Azinphos methyl +CH$NAME: Azinphos-methyl +CH$NAME: 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H12N3O3PS2 +CH$EXACT_MASS: 317.005769874 +CH$SMILES: COP(=S)(OC)SCN1N=NC2=CC=CC=C2C1=O +CH$IUPAC: InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 +CH$LINK: CAS 86-50-0 +CH$LINK: CHEBI 2953 +CH$LINK: KEGG C11018 +CH$LINK: PUBCHEM CID:2268 +CH$LINK: INCHIKEY CJJOSEISRRTUQB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2181 +CH$LINK: COMPTOX DTXSID3020122 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.747 min +MS$FOCUSED_ION: BASE_PEAK 339.9962 +MS$FOCUSED_ION: PRECURSOR_M/Z 318.013 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3320069.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00fu-3900000000-52c8c3d8c52d3aff2a43 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0185 C2H6S+ 1 62.0185 0.8 + 77.0389 C2H8NP+ 2 77.0389 0.11 + 78.9947 CH4O2P+ 1 78.9943 4.49 + 93.0104 C2H6O2P+ 1 93.01 3.95 + 95.0495 C2H10NOP+ 2 95.0495 0.18 + 104.0501 CH12O3S+ 2 104.0502 -1.05 + 105.034 C3H8NOP+ 2 105.0338 1.47 + 105.0452 H11NO3S+ 3 105.0454 -1.74 + 124.9826 C2H6O2PS+ 1 124.9821 4.63 + 130.0406 CH10N2O3S+ 1 130.0407 -0.29 + 132.045 C4H9N2OP+ 2 132.0447 2.4 + 142.9933 C2H8O3PS+ 1 142.9926 4.82 + 151.9934 C3H7NO2PS+ 2 151.993 2.84 + 167.017 C4H10NO2PS+ 1 167.0164 3.38 + 167.9702 C3H7NOPS2+ 2 167.9701 0.49 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 62.0185 2851.9 61 + 77.0389 12127.2 261 + 78.9947 23875.5 514 + 93.0104 1891.1 40 + 95.0495 2933.1 63 + 104.0501 5858.8 126 + 105.034 5346.6 115 + 105.0452 8531.7 183 + 124.9826 46353.7 999 + 130.0406 5086.1 109 + 132.045 3477.9 74 + 142.9933 26001.2 560 + 151.9934 2669.4 57 + 167.017 4823.5 103 + 167.9702 1591.5 34 +// diff --git a/UFZ/MSBNK-UFZ-WANA0006237762PH.txt b/UFZ/MSBNK-UFZ-WANA0006237762PH.txt new file mode 100644 index 00000000000..e2b0f84dd35 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0006237762PH.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-UFZ-WANA0006237762PH +RECORD_TITLE: Azinphos methyl; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Azinphos methyl +CH$NAME: Azinphos-methyl +CH$NAME: 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H12N3O3PS2 +CH$EXACT_MASS: 317.005769874 +CH$SMILES: COP(=S)(OC)SCN1N=NC2=CC=CC=C2C1=O +CH$IUPAC: InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 +CH$LINK: CAS 86-50-0 +CH$LINK: CHEBI 2953 +CH$LINK: KEGG C11018 +CH$LINK: PUBCHEM CID:2268 +CH$LINK: INCHIKEY CJJOSEISRRTUQB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2181 +CH$LINK: COMPTOX DTXSID3020122 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.747 min +MS$FOCUSED_ION: BASE_PEAK 339.9962 +MS$FOCUSED_ION: PRECURSOR_M/Z 318.013 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3320069.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00b9-5900000000-9fd244df16ac8b2febe8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0188 C2H6S+ 1 62.0185 4.55 + 77.0389 C2H8NP+ 2 77.0389 0.01 + 78.9947 CH4O2P+ 1 78.9943 4.1 + 93.0103 C2H6O2P+ 1 93.01 2.8 + 95.0497 C2H10NOP+ 1 95.0495 2.91 + 104.05 CH12O3S+ 2 104.0502 -1.49 + 105.0339 C3H8NOP+ 2 105.0338 0.97 + 105.0452 H11NO3S+ 3 105.0454 -1.67 + 124.9826 C2H6O2PS+ 1 124.9821 4.38 + 130.0404 CH10N2O3S+ 2 130.0407 -2.28 + 132.0448 C4H9N2OP+ 2 132.0447 0.43 + 142.9932 C2H8O3PS+ 1 142.9926 3.96 + 151.9935 C3H7NO2PS+ 1 151.993 3.65 + 167.0164 C4H10NO2PS+ 2 167.0164 -0.27 + 167.9709 C3H7NOPS2+ 1 167.9701 4.58 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 62.0188 1653.5 73 + 77.0389 13130.3 583 + 78.9947 22474.2 999 + 93.0103 1612.9 71 + 95.0497 2295.7 102 + 104.05 5434.5 241 + 105.0339 4695.8 208 + 105.0452 11798.9 524 + 124.9826 20758.4 922 + 130.0404 4206.9 187 + 132.0448 1703 75 + 142.9932 11952 531 + 151.9935 3418.7 151 + 167.0164 1236.5 54 + 167.9709 1444.5 64 +// diff --git a/UFZ/MSBNK-UFZ-WANA000625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA000625AF82PH.txt new file mode 100644 index 00000000000..84b28aa792c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA000625AF82PH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA000625AF82PH +RECORD_TITLE: Azinphos methyl; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Azinphos methyl +CH$NAME: Azinphos-methyl +CH$NAME: 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H12N3O3PS2 +CH$EXACT_MASS: 317.005769874 +CH$SMILES: COP(=S)(OC)SCN1N=NC2=CC=CC=C2C1=O +CH$IUPAC: InChI=1S/C10H12N3O3PS2/c1-15-17(18,16-2)19-7-13-10(14)8-5-3-4-6-9(8)11-12-13/h3-6H,7H2,1-2H3 +CH$LINK: CAS 86-50-0 +CH$LINK: CHEBI 2953 +CH$LINK: KEGG C11018 +CH$LINK: PUBCHEM CID:2268 +CH$LINK: INCHIKEY CJJOSEISRRTUQB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2181 +CH$LINK: COMPTOX DTXSID3020122 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.747 min +MS$FOCUSED_ION: BASE_PEAK 339.9962 +MS$FOCUSED_ION: PRECURSOR_M/Z 318.013 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3320069.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-7900000000-b8d20f70f7824011db87 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0389 C2H8NP+ 2 77.0389 0.11 + 78.9947 CH4O2P+ 1 78.9943 4.49 + 105.0453 H11NO3S+ 2 105.0454 -0.72 + 124.9827 C2H6O2PS+ 1 124.9821 4.75 + 130.0407 CH10N2O3S+ 2 130.0407 0.54 + 142.9933 C2H8O3PS+ 1 142.9926 4.61 + 151.9932 C3H7NO2PS+ 2 151.993 1.74 + 167.9699 C3H7NOPS2+ 2 167.9701 -1.23 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 77.0389 6961.4 587 + 78.9947 11845.3 999 + 105.0453 6151.6 518 + 124.9827 6826.4 575 + 130.0407 2991.7 252 + 142.9933 4881 411 + 151.9932 1998 168 + 167.9699 1126.6 95 +// diff --git a/UFZ/MSBNK-UFZ-WANA001201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA001201AD6CPH.txt new file mode 100644 index 00000000000..875278e94a6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA001201AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA001201AD6CPH +RECORD_TITLE: Propyphenazone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propyphenazone +CH$NAME: 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H18N2O +CH$EXACT_MASS: 230.141913196 +CH$SMILES: CC(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 +CH$LINK: CAS 479-92-5 +CH$LINK: CHEBI 135538 +CH$LINK: KEGG D01380 +CH$LINK: PUBCHEM CID:3778 +CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3646 +CH$LINK: COMPTOX DTXSID6023529 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.582 min +MS$FOCUSED_ION: BASE_PEAK 231.1502 +MS$FOCUSED_ION: PRECURSOR_M/Z 231.1492 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 23774632 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0090000000-582c7b688cf37825c7eb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 231.1494 C14H19N2O+ 1 231.1492 0.81 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 231.1494 9898511 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA001203B085PH.txt b/UFZ/MSBNK-UFZ-WANA001203B085PH.txt new file mode 100644 index 00000000000..3ca69b87a0f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA001203B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA001203B085PH +RECORD_TITLE: Propyphenazone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propyphenazone +CH$NAME: 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H18N2O +CH$EXACT_MASS: 230.141913196 +CH$SMILES: CC(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 +CH$LINK: CAS 479-92-5 +CH$LINK: CHEBI 135538 +CH$LINK: KEGG D01380 +CH$LINK: PUBCHEM CID:3778 +CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3646 +CH$LINK: COMPTOX DTXSID6023529 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.582 min +MS$FOCUSED_ION: BASE_PEAK 231.1502 +MS$FOCUSED_ION: PRECURSOR_M/Z 231.1492 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 23774632 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0090000000-861bfc343605ed95b971 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 231.1495 C14H19N2O+ 1 231.1492 1.47 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 231.1495 3926951 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA001205070APH.txt b/UFZ/MSBNK-UFZ-WANA001205070APH.txt new file mode 100644 index 00000000000..ced555251d2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA001205070APH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA001205070APH +RECORD_TITLE: Propyphenazone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propyphenazone +CH$NAME: 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H18N2O +CH$EXACT_MASS: 230.141913196 +CH$SMILES: CC(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 +CH$LINK: CAS 479-92-5 +CH$LINK: CHEBI 135538 +CH$LINK: KEGG D01380 +CH$LINK: PUBCHEM CID:3778 +CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3646 +CH$LINK: COMPTOX DTXSID6023529 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.582 min +MS$FOCUSED_ION: BASE_PEAK 231.1502 +MS$FOCUSED_ION: PRECURSOR_M/Z 231.1492 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 23774632 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0090000000-b40e5318e19d307cca5c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 189.1024 C11H13N2O+ 1 189.1022 0.89 + 216.1261 C13H16N2O+ 1 216.1257 1.57 + 231.1495 C14H19N2O+ 1 231.1492 1.34 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 189.1024 18084.6 5 + 216.1261 4056.5 1 + 231.1495 3185620.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA001211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA001211C9CFPH.txt new file mode 100644 index 00000000000..7c318d92507 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA001211C9CFPH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA001211C9CFPH +RECORD_TITLE: Propyphenazone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propyphenazone +CH$NAME: 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H18N2O +CH$EXACT_MASS: 230.141913196 +CH$SMILES: CC(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 +CH$LINK: CAS 479-92-5 +CH$LINK: CHEBI 135538 +CH$LINK: KEGG D01380 +CH$LINK: PUBCHEM CID:3778 +CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3646 +CH$LINK: COMPTOX DTXSID6023529 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.557 min +MS$FOCUSED_ION: BASE_PEAK 231.1503 +MS$FOCUSED_ION: PRECURSOR_M/Z 231.1492 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 68017216 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0090000000-c08b9193edb444452795 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.44 + 110.0966 C7H12N+ 1 110.0964 1.4 + 112.1122 C7H14N+ 1 112.1121 0.76 + 138.0914 C8H12NO+ 1 138.0913 0.31 + 160.0994 C10H12N2+ 1 160.0995 -0.66 + 189.1024 C11H13N2O+ 1 189.1022 1.07 + 201.1026 C12H13N2O+ 1 201.1022 1.89 + 203.1546 C13H19N2+ 1 203.1543 1.55 + 216.1258 C13H16N2O+ 1 216.1257 0.51 + 231.1494 C14H19N2O+ 1 231.1492 0.92 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 56.0493 207508 6 + 110.0966 33840.1 1 + 112.1122 201719.2 6 + 138.0914 82916.3 2 + 160.0994 38814.6 1 + 189.1024 1711270.2 51 + 201.1026 118152.2 3 + 203.1546 111633.5 3 + 216.1258 177278.7 5 + 231.1494 33381962 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA001213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA001213D9F1PH.txt new file mode 100644 index 00000000000..7e1f6e5148b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA001213D9F1PH.txt @@ -0,0 +1,124 @@ +ACCESSION: MSBNK-UFZ-WANA001213D9F1PH +RECORD_TITLE: Propyphenazone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propyphenazone +CH$NAME: 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H18N2O +CH$EXACT_MASS: 230.141913196 +CH$SMILES: CC(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 +CH$LINK: CAS 479-92-5 +CH$LINK: CHEBI 135538 +CH$LINK: KEGG D01380 +CH$LINK: PUBCHEM CID:3778 +CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3646 +CH$LINK: COMPTOX DTXSID6023529 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.557 min +MS$FOCUSED_ION: BASE_PEAK 231.1503 +MS$FOCUSED_ION: PRECURSOR_M/Z 231.1492 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 68017216 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0290000000-7bab9438f476318f054e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.1 + 58.065 C3H8N+ 1 58.0651 -2.71 + 70.0653 C4H8N+ 1 70.0651 2.08 + 81.0697 C6H9+ 1 81.0699 -1.96 + 95.0731 C6H9N+ 1 95.073 1.46 + 96.081 C6H10N+ 1 96.0808 2.38 + 97.0886 C6H11N+ 1 97.0886 -0.41 + 98.0599 C5H8NO+ 1 98.06 -0.95 + 100.1122 C6H14N+ 1 100.1121 1.1 + 110.0966 C7H12N+ 1 110.0964 1.26 + 112.0759 C6H10NO+ 1 112.0757 1.72 + 112.1122 C7H14N+ 1 112.1121 1.1 + 118.0653 C8H8N+ 1 118.0651 1.63 + 120.0446 C7H6NO+ 1 120.0444 1.74 + 120.0809 C8H10N+ 1 120.0808 1.22 + 124.076 C7H10NO+ 1 124.0757 2.22 + 128.1071 C7H14NO+ 1 128.107 0.59 + 130.0648 C9H8N+ 1 130.0651 -2.77 + 131.0731 C9H9N+ 1 131.073 1.21 + 132.0813 C9H10N+ 1 132.0808 3.86 + 134.0963 C9H12N+ 1 134.0964 -1.2 + 138.0916 C8H12NO+ 1 138.0913 1.86 + 144.0811 C10H10N+ 1 144.0808 2.22 + 146.084 C9H10N2+ 1 146.0838 1.16 + 146.0966 C10H12N+ 1 146.0964 1.45 + 147.0917 C9H11N2+ 1 147.0917 0.21 + 148.0756 C9H10NO+ 1 148.0757 -0.58 + 148.1119 C10H14N+ 1 148.1121 -0.94 + 160.0759 C10H10NO+ 1 160.0757 1 + 160.0998 C10H12N2+ 1 160.0995 2.11 + 161.1074 C10H13N2+ 1 161.1073 0.67 + 172.1123 C12H14N+ 1 172.1121 1.58 + 188.095 C11H12N2O+ 1 188.0944 3.01 + 189.1025 C11H13N2O+ 1 189.1022 1.39 + 201.1026 C12H13N2O+ 1 201.1022 1.89 + 203.1547 C13H19N2+ 1 203.1543 2.15 + 215.1177 C13H15N2O+ 1 215.1179 -0.77 + 216.1261 C13H16N2O+ 1 216.1257 1.64 + 231.1495 C14H19N2O+ 1 231.1492 1.45 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 56.0493 1029711.5 50 + 58.065 62863.9 3 + 70.0653 24411.5 1 + 81.0697 28575.5 1 + 95.0731 37143.9 1 + 96.081 75322.7 3 + 97.0886 35308.8 1 + 98.0599 58792.2 2 + 100.1122 44103 2 + 110.0966 155015 7 + 112.0759 95453.8 4 + 112.1122 647125.4 31 + 118.0653 53973.4 2 + 120.0446 58531.1 2 + 120.0809 183248.7 8 + 124.076 119927.7 5 + 128.1071 21851 1 + 130.0648 22255.4 1 + 131.0731 66515.9 3 + 132.0813 26331.8 1 + 134.0963 32621.4 1 + 138.0916 167039.5 8 + 144.0811 104045.4 5 + 146.084 72736.6 3 + 146.0966 284920.9 13 + 147.0917 44908.3 2 + 148.0756 29127.3 1 + 148.1119 24354.2 1 + 160.0759 27651.3 1 + 160.0998 105658 5 + 161.1074 154978 7 + 172.1123 78062.8 3 + 188.095 58197.9 2 + 189.1025 4318761.5 211 + 201.1026 637276.4 31 + 203.1547 154213 7 + 215.1177 48128.3 2 + 216.1261 336129.8 16 + 231.1495 20407856 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0012155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0012155BE0PH.txt new file mode 100644 index 00000000000..bc76774ad47 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0012155BE0PH.txt @@ -0,0 +1,150 @@ +ACCESSION: MSBNK-UFZ-WANA0012155BE0PH +RECORD_TITLE: Propyphenazone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propyphenazone +CH$NAME: 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H18N2O +CH$EXACT_MASS: 230.141913196 +CH$SMILES: CC(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3 +CH$LINK: CAS 479-92-5 +CH$LINK: CHEBI 135538 +CH$LINK: KEGG D01380 +CH$LINK: PUBCHEM CID:3778 +CH$LINK: INCHIKEY PXWLVJLKJGVOKE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3646 +CH$LINK: COMPTOX DTXSID6023529 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.557 min +MS$FOCUSED_ION: BASE_PEAK 231.1503 +MS$FOCUSED_ION: PRECURSOR_M/Z 231.1492 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 68017216 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-2890000000-7bf502cebcb90ae1b3ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.58 + 58.0649 C3H8N+ 1 58.0651 -3.04 + 70.065 C4H8N+ 1 70.0651 -1.62 + 79.0543 C6H7+ 1 79.0542 0.45 + 81.0699 C6H9+ 1 81.0699 -0.27 + 82.0652 C5H8N+ 1 82.0651 0.72 + 93.0699 C7H9+ 1 93.0699 0.75 + 94.0651 C6H8N+ 1 94.0651 0.03 + 95.073 C6H9N+ 1 95.073 0.9 + 96.0809 C6H10N+ 1 96.0808 1.19 + 97.0888 C6H11N+ 1 97.0886 1.71 + 98.0601 C5H8NO+ 1 98.06 0.53 + 100.1124 C6H14N+ 1 100.1121 3.38 + 104.0495 C7H6N+ 1 104.0495 0.4 + 106.0649 C7H8N+ 1 106.0651 -2.28 + 110.0965 C7H12N+ 1 110.0964 0.85 + 112.0757 C6H10NO+ 1 112.0757 0.43 + 112.1122 C7H14N+ 1 112.1121 0.76 + 118.0652 C8H8N+ 1 118.0651 0.79 + 120.0445 C7H6NO+ 1 120.0444 0.91 + 120.0809 C8H10N+ 1 120.0808 1.22 + 123.0916 C7H11N2+ 1 123.0917 -0.97 + 124.0758 C7H10NO+ 1 124.0757 1.11 + 128.107 C7H14NO+ 1 128.107 -0.24 + 130.0654 C9H8N+ 1 130.0651 2.04 + 131.073 C9H9N+ 1 131.073 0.74 + 132.081 C9H10N+ 1 132.0808 1.55 + 133.0762 C8H9N2+ 1 133.076 1.45 + 134.0968 C9H12N+ 1 134.0964 2.44 + 138.0915 C8H12NO+ 1 138.0913 0.86 + 142.0656 C10H8N+ 1 142.0651 3.11 + 144.081 C10H10N+ 1 144.0808 1.47 + 146.084 C9H10N2+ 1 146.0838 1.16 + 146.0966 C10H12N+ 1 146.0964 1.24 + 147.0921 C9H11N2+ 1 147.0917 2.81 + 148.0758 C9H10NO+ 1 148.0757 1.07 + 148.1123 C10H14N+ 1 148.1121 1.43 + 160.0761 C10H10NO+ 1 160.0757 2.81 + 160.0996 C10H12N2+ 1 160.0995 0.87 + 161.1076 C10H13N2+ 1 161.1073 1.62 + 172.0759 C11H10NO+ 1 172.0757 1.01 + 172.1124 C12H14N+ 1 172.1121 2.11 + 174.0789 C10H10N2O+ 1 174.0788 0.85 + 187.0863 C11H11N2O+ 1 187.0866 -1.55 + 187.1232 C12H15N2+ 1 187.123 1.34 + 188.0948 C11H12N2O+ 1 188.0944 1.96 + 189.1025 C11H13N2O+ 1 189.1022 1.15 + 201.1025 C12H13N2O+ 1 201.1022 1.43 + 203.1545 C13H19N2+ 1 203.1543 1.1 + 215.118 C13H15N2O+ 1 215.1179 0.5 + 216.126 C13H16N2O+ 1 216.1257 1.15 + 231.1495 C14H19N2O+ 1 231.1492 1.19 +PK$NUM_PEAK: 52 +PK$PEAK: m/z int. rel.int. + 56.0493 2268805.8 225 + 58.0649 92433.1 9 + 70.065 50535.5 5 + 79.0543 48187.6 4 + 81.0699 87095.6 8 + 82.0652 79775.2 7 + 93.0699 20559.4 2 + 94.0651 46622.4 4 + 95.073 143043.5 14 + 96.0809 248389.7 24 + 97.0888 80163.2 7 + 98.0601 114100.6 11 + 100.1124 77866.5 7 + 104.0495 84580 8 + 106.0649 27221.8 2 + 110.0965 314599.5 31 + 112.0757 129023.9 12 + 112.1122 1048753 104 + 118.0652 196373.7 19 + 120.0445 184525.5 18 + 120.0809 446068.4 44 + 123.0916 28539.3 2 + 124.0758 335712.9 33 + 128.107 66992.6 6 + 130.0654 72946.9 7 + 131.073 207224.2 20 + 132.081 114602.1 11 + 133.0762 87406.3 8 + 134.0968 79886.2 7 + 138.0915 207460.6 20 + 142.0656 47928.5 4 + 144.081 323400.7 32 + 146.084 160410.8 15 + 146.0966 700002.6 69 + 147.0921 94460.7 9 + 148.0758 80912.6 8 + 148.1123 95185.5 9 + 160.0761 47337.3 4 + 160.0996 152713.9 15 + 161.1076 259911.8 25 + 172.0759 76298.9 7 + 172.1124 142868 14 + 174.0789 61628 6 + 187.0863 37713.4 3 + 187.1232 23474.1 2 + 188.0948 116605.4 11 + 189.1025 5015351.5 499 + 201.1025 1261213.2 125 + 203.1545 133095.5 13 + 215.118 83827.4 8 + 216.126 291083.7 28 + 231.1495 10036342 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA001301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA001301AD6CPH.txt new file mode 100644 index 00000000000..4c1b7fc1e7c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA001301AD6CPH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA001301AD6CPH +RECORD_TITLE: Dimethoate; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dimethoate +CH$NAME: 2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H12NO3PS2 +CH$EXACT_MASS: 228.999621874 +CH$SMILES: CNC(=O)CSP(=S)(OC)OC +CH$IUPAC: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) +CH$LINK: CAS 60-51-5 +CH$LINK: CHEBI 34714 +CH$LINK: KEGG C14326 +CH$LINK: PUBCHEM CID:3082 +CH$LINK: INCHIKEY MCWXGJITAZMZEV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2973 +CH$LINK: COMPTOX DTXSID7020479 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.621 min +MS$FOCUSED_ION: BASE_PEAK 230.0075 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.0069 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10259958 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000t-0930000000-beeded5c9e0dc9f4aa0a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0215 C3H6NS+ 1 88.0215 -1.1 + 124.982 C2H6O2PS+ 1 124.9821 -0.44 + 142.9927 C2H8O3PS+ 1 142.9926 0.58 + 156.954 C2H6O2PS2+ 1 156.9541 -0.75 + 170.9698 C3H8O2PS2+ 1 170.9698 -0.17 + 197.9808 C4H9NO2PS2+ 1 197.9807 0.51 + 198.9646 C4H8O3PS2+ 1 198.9647 -0.38 + 230.0067 C5H13NO3PS2+ 1 230.0069 -0.69 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 88.0215 99954.3 119 + 124.982 36090.3 43 + 142.9927 11242.2 13 + 156.954 6513.9 7 + 170.9698 231584.5 277 + 197.9808 19440.3 23 + 198.9646 832454.9 999 + 230.0067 477675.1 573 +// diff --git a/UFZ/MSBNK-UFZ-WANA001303B085PH.txt b/UFZ/MSBNK-UFZ-WANA001303B085PH.txt new file mode 100644 index 00000000000..f43e7052c15 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA001303B085PH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA001303B085PH +RECORD_TITLE: Dimethoate; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dimethoate +CH$NAME: 2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H12NO3PS2 +CH$EXACT_MASS: 228.999621874 +CH$SMILES: CNC(=O)CSP(=S)(OC)OC +CH$IUPAC: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) +CH$LINK: CAS 60-51-5 +CH$LINK: CHEBI 34714 +CH$LINK: KEGG C14326 +CH$LINK: PUBCHEM CID:3082 +CH$LINK: INCHIKEY MCWXGJITAZMZEV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2973 +CH$LINK: COMPTOX DTXSID7020479 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.621 min +MS$FOCUSED_ION: BASE_PEAK 230.0075 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.0069 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10259958 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-006t-1900000000-bdd1b183f14807fcd502 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0104 C2H5S+ 1 61.0106 -4.54 + 78.9941 CH4O2P+ 1 78.9943 -3.02 + 88.0215 C3H6NS+ 1 88.0215 -0.66 + 119.9934 C3H6NS2+ 1 119.9936 -1.8 + 124.982 C2H6O2PS+ 1 124.9821 -0.26 + 142.9926 C2H8O3PS+ 1 142.9926 -0.28 + 156.9541 C2H6O2PS2+ 1 156.9541 -0.45 + 157.0082 C3H10O3PS+ 1 157.0083 -0.69 + 158.9703 C2H8O2PS2+ 1 158.9698 3.48 + 170.9698 C3H8O2PS2+ 1 170.9698 0.1 + 197.9807 C4H9NO2PS2+ 1 197.9807 0.28 + 198.9647 C4H8O3PS2+ 1 198.9647 -0.07 + 230.0068 C5H13NO3PS2+ 1 230.0069 -0.29 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 61.0104 10045.5 9 + 78.9941 2868.1 2 + 88.0215 305909.8 294 + 119.9934 2246.9 2 + 124.982 206344.2 198 + 142.9926 103737.2 99 + 156.9541 14529.5 13 + 157.0082 2136.9 2 + 158.9703 1740.6 1 + 170.9698 496078.3 477 + 197.9807 57637.1 55 + 198.9647 1037498.2 999 + 230.0068 137487.7 132 +// diff --git a/UFZ/MSBNK-UFZ-WANA001305070APH.txt b/UFZ/MSBNK-UFZ-WANA001305070APH.txt new file mode 100644 index 00000000000..b5c25a7e962 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA001305070APH.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-UFZ-WANA001305070APH +RECORD_TITLE: Dimethoate; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dimethoate +CH$NAME: 2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H12NO3PS2 +CH$EXACT_MASS: 228.999621874 +CH$SMILES: CNC(=O)CSP(=S)(OC)OC +CH$IUPAC: InChI=1S/C5H12NO3PS2/c1-6-5(7)4-12-10(11,8-2)9-3/h4H2,1-3H3,(H,6,7) +CH$LINK: CAS 60-51-5 +CH$LINK: CHEBI 34714 +CH$LINK: KEGG C14326 +CH$LINK: PUBCHEM CID:3082 +CH$LINK: INCHIKEY MCWXGJITAZMZEV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2973 +CH$LINK: COMPTOX DTXSID7020479 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.621 min +MS$FOCUSED_ION: BASE_PEAK 230.0075 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.0069 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10259958 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-1900000000-0bb26542e65bb6029927 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0104 C2H5S+ 1 61.0106 -4.79 + 78.9942 CH4O2P+ 1 78.9943 -1.77 + 88.0215 C3H6NS+ 1 88.0215 -0.49 + 119.9937 C3H6NS2+ 1 119.9936 0.55 + 124.982 C2H6O2PS+ 1 124.9821 -0.14 + 140.9591 C2H6OPS2+ 1 140.9592 -0.59 + 142.9926 C2H8O3PS+ 1 142.9926 0.04 + 156.9542 C2H6O2PS2+ 1 156.9541 0.13 + 157.0084 C3H10O3PS+ 1 157.0083 0.97 + 158.9693 C2H8O2PS2+ 1 158.9698 -2.85 + 170.9698 C3H8O2PS2+ 1 170.9698 0.1 + 197.9808 C4H9NO2PS2+ 1 197.9807 0.36 + 198.9647 C4H8O3PS2+ 1 198.9647 0.01 + 230.0068 C5H13NO3PS2+ 1 230.0069 -0.36 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 61.0104 17833 30 + 78.9942 6143.5 10 + 88.0215 339697.8 587 + 119.9937 10626.7 18 + 124.982 460542.5 796 + 140.9591 3054.3 5 + 142.9926 251504.2 434 + 156.9542 38022.3 65 + 157.0084 2308.3 3 + 158.9693 3071 5 + 170.9698 577904.4 999 + 197.9808 54787.1 94 + 198.9647 532949.5 921 + 230.0068 13195.1 22 +// diff --git a/UFZ/MSBNK-UFZ-WANA001601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA001601AD6CPH.txt new file mode 100644 index 00000000000..93199b99af7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA001601AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA001601AD6CPH +RECORD_TITLE: Diuron; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diuron +CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H10Cl2N2O +CH$EXACT_MASS: 232.0170183 +CH$SMILES: CN(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-54-1 +CH$LINK: CHEBI 116509 +CH$LINK: KEGG C18428 +CH$LINK: PUBCHEM CID:3120 +CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3008 +CH$LINK: COMPTOX DTXSID0020446 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.002 min +MS$FOCUSED_ION: BASE_PEAK 192.139 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.0243 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17721650 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0090000000-59e81b62448168b09781 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0442 C3H6NO+ 1 72.0444 -2.9 + 233.0243 C9H11Cl2N2O+ 1 233.0243 -0.11 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 72.0442 26254.9 17 + 233.0243 1467282.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA001603B085PH.txt b/UFZ/MSBNK-UFZ-WANA001603B085PH.txt new file mode 100644 index 00000000000..ca8cb684b53 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA001603B085PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA001603B085PH +RECORD_TITLE: Diuron; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diuron +CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H10Cl2N2O +CH$EXACT_MASS: 232.0170183 +CH$SMILES: CN(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-54-1 +CH$LINK: CHEBI 116509 +CH$LINK: KEGG C18428 +CH$LINK: PUBCHEM CID:3120 +CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3008 +CH$LINK: COMPTOX DTXSID0020446 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.002 min +MS$FOCUSED_ION: BASE_PEAK 192.139 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.0243 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17721650 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-1090000000-c387849b52d5b53a06e9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0442 C3H6NO+ 1 72.0444 -2.69 + 233.0242 C9H11Cl2N2O+ 1 233.0243 -0.24 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 72.0442 207658.6 126 + 233.0242 1641934.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA001605070APH.txt b/UFZ/MSBNK-UFZ-WANA001605070APH.txt new file mode 100644 index 00000000000..5c3bcbc9ef9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA001605070APH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA001605070APH +RECORD_TITLE: Diuron; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diuron +CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H10Cl2N2O +CH$EXACT_MASS: 232.0170183 +CH$SMILES: CN(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-54-1 +CH$LINK: CHEBI 116509 +CH$LINK: KEGG C18428 +CH$LINK: PUBCHEM CID:3120 +CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3008 +CH$LINK: COMPTOX DTXSID0020446 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.002 min +MS$FOCUSED_ION: BASE_PEAK 192.139 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.0243 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17721650 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0089-5090000000-5813fe5a0c30f9081deb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0442 C3H6NO+ 1 72.0444 -2.58 + 233.0243 C9H11Cl2N2O+ 1 233.0243 -0.05 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 72.0442 617953.6 651 + 233.0243 947820.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA001611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA001611C9CFPH.txt new file mode 100644 index 00000000000..2a95ccca0dd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA001611C9CFPH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA001611C9CFPH +RECORD_TITLE: Diuron; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diuron +CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H10Cl2N2O +CH$EXACT_MASS: 232.0170183 +CH$SMILES: CN(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-54-1 +CH$LINK: CHEBI 116509 +CH$LINK: KEGG C18428 +CH$LINK: PUBCHEM CID:3120 +CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3008 +CH$LINK: COMPTOX DTXSID0020446 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.116 min +MS$FOCUSED_ION: BASE_PEAK 192.1388 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.0243 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5676850 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9020000000-2db35ff6190764a3a524 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -3.81 + 72.0443 C3H6NO+ 1 72.0444 -1.25 + 83.0855 C6H11+ 1 83.0855 -0.05 + 159.9716 C6H4Cl2N+ 2 159.9715 0.74 + 187.9665 C7H4Cl2NO+ 1 187.9664 0.22 + 233.0244 C9H11Cl2N2O+ 1 233.0243 0.52 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 55.054 3435.5 8 + 72.0443 406249.8 999 + 83.0855 12952.9 31 + 159.9716 4390.3 10 + 187.9665 10744.9 26 + 233.0244 125748.4 309 +// diff --git a/UFZ/MSBNK-UFZ-WANA001613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA001613D9F1PH.txt new file mode 100644 index 00000000000..a4a17557223 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA001613D9F1PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA001613D9F1PH +RECORD_TITLE: Diuron; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diuron +CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H10Cl2N2O +CH$EXACT_MASS: 232.0170183 +CH$SMILES: CN(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-54-1 +CH$LINK: CHEBI 116509 +CH$LINK: KEGG C18428 +CH$LINK: PUBCHEM CID:3120 +CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3008 +CH$LINK: COMPTOX DTXSID0020446 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.116 min +MS$FOCUSED_ION: BASE_PEAK 192.1388 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.0243 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5676850 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9000000000-a30e32708fdd72627e09 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -1.73 + 72.0445 C3H6NO+ 1 72.0444 0.97 + 83.0857 C6H11+ 1 83.0855 2.16 + 159.9719 C6H4Cl2N+ 1 159.9715 2.45 + 187.9669 C7H4Cl2NO+ 1 187.9664 2.49 + 233.0249 C9H11Cl2N2O+ 1 233.0243 2.68 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 55.0541 17612.8 40 + 72.0445 435765.7 999 + 83.0857 39691.5 90 + 159.9719 14509 33 + 187.9669 12748.2 29 + 233.0249 22532 51 +// diff --git a/UFZ/MSBNK-UFZ-WANA0016155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0016155BE0PH.txt new file mode 100644 index 00000000000..5b0a3062707 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0016155BE0PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA0016155BE0PH +RECORD_TITLE: Diuron; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diuron +CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H10Cl2N2O +CH$EXACT_MASS: 232.0170183 +CH$SMILES: CN(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-54-1 +CH$LINK: CHEBI 116509 +CH$LINK: KEGG C18428 +CH$LINK: PUBCHEM CID:3120 +CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3008 +CH$LINK: COMPTOX DTXSID0020446 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.116 min +MS$FOCUSED_ION: BASE_PEAK 192.1388 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.0243 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5676850 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9000000000-f6b203f16d9a99e9f8f3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -1.94 + 72.0445 C3H6NO+ 1 72.0444 1.08 + 83.0857 C6H11+ 1 83.0855 2.06 + 159.9719 C6H4Cl2N+ 1 159.9715 2.36 + 187.9671 C7H4Cl2NO+ 1 187.9664 3.38 + 233.0253 C9H11Cl2N2O+ 1 233.0243 4.45 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 55.0541 34986.4 91 + 72.0445 381976.8 999 + 83.0857 45764.1 119 + 159.9719 25618.9 67 + 187.9671 7429.1 19 + 233.0253 2559.5 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA0016213166PH.txt b/UFZ/MSBNK-UFZ-WANA0016213166PH.txt new file mode 100644 index 00000000000..0a7743984eb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0016213166PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA0016213166PH +RECORD_TITLE: Diuron; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diuron +CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H10Cl2N2O +CH$EXACT_MASS: 232.0170183 +CH$SMILES: CN(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-54-1 +CH$LINK: CHEBI 116509 +CH$LINK: KEGG C18428 +CH$LINK: PUBCHEM CID:3120 +CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3008 +CH$LINK: COMPTOX DTXSID0020446 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.050 min +MS$FOCUSED_ION: BASE_PEAK 192.1389 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.0243 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14459623 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9000000000-1b0988ca46fdf0221f1e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -4.86 + 72.0442 C3H6NO+ 1 72.0444 -2.12 + 83.0854 C6H11+ 1 83.0855 -1.75 + 132.9607 C5H3Cl2+ 1 132.9606 0.25 + 152.9982 C4H7Cl2N2+ 2 152.9981 0.57 + 159.9715 C6H4Cl2N+ 2 159.9715 -0.39 + 187.9665 C7H4Cl2NO+ 1 187.9664 0.28 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 55.054 44964.6 26 + 72.0442 1724154.5 999 + 83.0854 38913.7 22 + 132.9607 7790.9 4 + 152.9982 6963.3 4 + 159.9715 162753.1 94 + 187.9665 16364.9 9 +// diff --git a/UFZ/MSBNK-UFZ-WANA0016237762PH.txt b/UFZ/MSBNK-UFZ-WANA0016237762PH.txt new file mode 100644 index 00000000000..c105d99896e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0016237762PH.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-UFZ-WANA0016237762PH +RECORD_TITLE: Diuron; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diuron +CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H10Cl2N2O +CH$EXACT_MASS: 232.0170183 +CH$SMILES: CN(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-54-1 +CH$LINK: CHEBI 116509 +CH$LINK: KEGG C18428 +CH$LINK: PUBCHEM CID:3120 +CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3008 +CH$LINK: COMPTOX DTXSID0020446 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.050 min +MS$FOCUSED_ION: BASE_PEAK 192.1389 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.0243 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14459623 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9100000000-278983db8fde0073ab2d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -4.79 + 72.0443 C3H6NO+ 1 72.0444 -1.69 + 83.0855 C6H11+ 1 83.0855 -0.56 + 92.0495 C6H6N+ 1 92.0495 0.37 + 123.9943 C9O+ 2 123.9944 -0.58 + 125.0028 C6H4ClN+ 1 125.0027 1.27 + 132.9606 C5H3Cl2+ 1 132.9606 -0.55 + 152.998 C4H7Cl2N2+ 2 152.9981 -0.83 + 159.9715 C6H4Cl2N+ 2 159.9715 -0.1 + 172.9669 C6H3Cl2N2+ 2 172.9668 0.49 + 187.9666 C7H4Cl2NO+ 1 187.9664 0.61 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 55.054 45419.5 45 + 72.0443 997976.9 999 + 83.0855 20534.9 20 + 92.0495 9414.9 9 + 123.9943 3370 3 + 125.0028 6576.1 6 + 132.9606 15759.9 15 + 152.998 6540 6 + 159.9715 92861.6 92 + 172.9669 8538.5 8 + 187.9666 3886.7 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA001625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA001625AF82PH.txt new file mode 100644 index 00000000000..159ad7e1bf2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA001625AF82PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA001625AF82PH +RECORD_TITLE: Diuron; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diuron +CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H10Cl2N2O +CH$EXACT_MASS: 232.0170183 +CH$SMILES: CN(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-54-1 +CH$LINK: CHEBI 116509 +CH$LINK: KEGG C18428 +CH$LINK: PUBCHEM CID:3120 +CH$LINK: INCHIKEY XMTQQYYKAHVGBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3008 +CH$LINK: COMPTOX DTXSID0020446 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.050 min +MS$FOCUSED_ION: BASE_PEAK 192.1389 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.0243 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14459623 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9100000000-c4e02293e9cf35df2966 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -4.24 + 72.0443 C3H6NO+ 1 72.0444 -1.38 + 83.0855 C6H11+ 1 83.0855 0.17 + 92.0494 C6H6N+ 1 92.0495 -0.29 + 123.9944 C9O+ 2 123.9944 0.47 + 125.0028 C6H4ClN+ 2 125.0027 0.9 + 132.9606 C5H3Cl2+ 1 132.9606 0.02 + 159.9717 C6H4Cl2N+ 2 159.9715 0.76 + 172.9667 C6H3Cl2N2+ 2 172.9668 -0.21 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 55.054 56920.2 68 + 72.0443 831738.2 999 + 83.0855 17987.4 21 + 92.0494 14568.4 17 + 123.9944 3059.2 3 + 125.0028 11793.1 14 + 132.9606 26633.5 31 + 159.9717 65361.3 78 + 172.9667 7873.1 9 +// diff --git a/UFZ/MSBNK-UFZ-WANA001701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA001701AD6CPH.txt new file mode 100644 index 00000000000..f46a73dc4fe --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA001701AD6CPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA001701AD6CPH +RECORD_TITLE: Isoproturon; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Isoproturon +CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H18N2O +CH$EXACT_MASS: 206.141913196 +CH$SMILES: CC(C)C1=CC=C(NC(=O)N(C)C)C=C1 +CH$IUPAC: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +CH$LINK: CAS 34123-59-6 +CH$LINK: CHEBI 6049 +CH$LINK: KEGG C11005 +CH$LINK: PUBCHEM CID:36679 +CH$LINK: INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 33695 +CH$LINK: COMPTOX DTXSID1042077 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.004 min +MS$FOCUSED_ION: BASE_PEAK 207.1497 +MS$FOCUSED_ION: PRECURSOR_M/Z 207.1492 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 59568168 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0090000000-5e25ab339f28c1a655fb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0442 C3H6NO+ 1 72.0444 -2.37 + 165.1021 C9H13N2O+ 1 165.1022 -0.85 + 207.1491 C12H19N2O+ 1 207.1492 -0.35 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 72.0442 343709.7 14 + 165.1021 71199.4 2 + 207.1491 23950054 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA001703B085PH.txt b/UFZ/MSBNK-UFZ-WANA001703B085PH.txt new file mode 100644 index 00000000000..d513d076b95 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA001703B085PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA001703B085PH +RECORD_TITLE: Isoproturon; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Isoproturon +CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H18N2O +CH$EXACT_MASS: 206.141913196 +CH$SMILES: CC(C)C1=CC=C(NC(=O)N(C)C)C=C1 +CH$IUPAC: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +CH$LINK: CAS 34123-59-6 +CH$LINK: CHEBI 6049 +CH$LINK: KEGG C11005 +CH$LINK: PUBCHEM CID:36679 +CH$LINK: INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 33695 +CH$LINK: COMPTOX DTXSID1042077 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.004 min +MS$FOCUSED_ION: BASE_PEAK 207.1497 +MS$FOCUSED_ION: PRECURSOR_M/Z 207.1492 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 59568168 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0090000000-c9abe00ce37cb5696979 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0442 C3H6NO+ 1 72.0444 -2.58 + 165.1022 C9H13N2O+ 1 165.1022 -0.3 + 207.1491 C12H19N2O+ 1 207.1492 -0.42 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 72.0442 600621.3 60 + 165.1022 187633.8 18 + 207.1491 9886212 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA001705070APH.txt b/UFZ/MSBNK-UFZ-WANA001705070APH.txt new file mode 100644 index 00000000000..4b2ec74e2be --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA001705070APH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA001705070APH +RECORD_TITLE: Isoproturon; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Isoproturon +CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H18N2O +CH$EXACT_MASS: 206.141913196 +CH$SMILES: CC(C)C1=CC=C(NC(=O)N(C)C)C=C1 +CH$IUPAC: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +CH$LINK: CAS 34123-59-6 +CH$LINK: CHEBI 6049 +CH$LINK: KEGG C11005 +CH$LINK: PUBCHEM CID:36679 +CH$LINK: INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 33695 +CH$LINK: COMPTOX DTXSID1042077 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.004 min +MS$FOCUSED_ION: BASE_PEAK 207.1497 +MS$FOCUSED_ION: PRECURSOR_M/Z 207.1492 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 59568168 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-2090000000-44cd068dbe337ac74947 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0442 C3H6NO+ 1 72.0444 -3 + 134.0962 C9H12N+ 1 134.0964 -2 + 162.0911 C10H12NO+ 1 162.0913 -1.65 + 165.1022 C9H13N2O+ 1 165.1022 -0.39 + 207.1491 C12H19N2O+ 1 207.1492 -0.65 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 72.0442 1795986.6 262 + 134.0962 7496.9 1 + 162.0911 28983.3 4 + 165.1022 721283.9 105 + 207.1491 6838809.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA001711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA001711C9CFPH.txt new file mode 100644 index 00000000000..1dfab9ac48b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA001711C9CFPH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA001711C9CFPH +RECORD_TITLE: Isoproturon; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Isoproturon +CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H18N2O +CH$EXACT_MASS: 206.141913196 +CH$SMILES: CC(C)C1=CC=C(NC(=O)N(C)C)C=C1 +CH$IUPAC: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +CH$LINK: CAS 34123-59-6 +CH$LINK: CHEBI 6049 +CH$LINK: KEGG C11005 +CH$LINK: PUBCHEM CID:36679 +CH$LINK: INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 33695 +CH$LINK: COMPTOX DTXSID1042077 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.872 min +MS$FOCUSED_ION: BASE_PEAK 116.9861 +MS$FOCUSED_ION: PRECURSOR_M/Z 207.1492 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 459425.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05fr-9370000000-2a4975cd4ab451fd3d25 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0445 C3H6NO+ 1 72.0444 1.71 + 134.0969 C9H12N+ 1 134.0964 3.69 + 162.0917 C10H12NO+ 1 162.0913 2.48 + 165.1027 C9H13N2O+ 1 165.1022 2.82 + 207.1497 C12H19N2O+ 1 207.1492 2.57 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 72.0445 244609.9 999 + 134.0969 3138 12 + 162.0917 5231.9 21 + 165.1027 75697 309 + 207.1497 215176.7 878 +// diff --git a/UFZ/MSBNK-UFZ-WANA001713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA001713D9F1PH.txt new file mode 100644 index 00000000000..45d847c0def --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA001713D9F1PH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA001713D9F1PH +RECORD_TITLE: Isoproturon; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Isoproturon +CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H18N2O +CH$EXACT_MASS: 206.141913196 +CH$SMILES: CC(C)C1=CC=C(NC(=O)N(C)C)C=C1 +CH$IUPAC: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +CH$LINK: CAS 34123-59-6 +CH$LINK: CHEBI 6049 +CH$LINK: KEGG C11005 +CH$LINK: PUBCHEM CID:36679 +CH$LINK: INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 33695 +CH$LINK: COMPTOX DTXSID1042077 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.872 min +MS$FOCUSED_ION: BASE_PEAK 116.9861 +MS$FOCUSED_ION: PRECURSOR_M/Z 207.1492 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 459425.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9210000000-0c0905c92bc93c1c5344 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0443 C3H6NO+ 1 72.0444 -1.78 + 92.0497 C6H6N+ 1 92.0495 2.62 + 107.0856 C8H11+ 1 107.0855 0.85 + 117.0696 C9H9+ 1 117.0699 -2.03 + 120.0443 C7H6NO+ 1 120.0444 -0.74 + 134.0964 C9H12N+ 1 134.0964 -0.07 + 147.0916 C9H11N2+ 1 147.0917 -0.72 + 162.0914 C10H12NO+ 1 162.0913 0.22 + 165.1022 C9H13N2O+ 1 165.1022 -0.05 + 207.1492 C12H19N2O+ 1 207.1492 0.14 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 72.0443 1330350.5 999 + 92.0497 1696.9 1 + 107.0856 1979.7 1 + 117.0696 1378.1 1 + 120.0443 11585.4 8 + 134.0964 72548.8 54 + 147.0916 7049.8 5 + 162.0914 37959.7 28 + 165.1022 304935.7 228 + 207.1492 260905.2 195 +// diff --git a/UFZ/MSBNK-UFZ-WANA0017155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0017155BE0PH.txt new file mode 100644 index 00000000000..49c2aff4f1c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0017155BE0PH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA0017155BE0PH +RECORD_TITLE: Isoproturon; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Isoproturon +CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H18N2O +CH$EXACT_MASS: 206.141913196 +CH$SMILES: CC(C)C1=CC=C(NC(=O)N(C)C)C=C1 +CH$IUPAC: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +CH$LINK: CAS 34123-59-6 +CH$LINK: CHEBI 6049 +CH$LINK: KEGG C11005 +CH$LINK: PUBCHEM CID:36679 +CH$LINK: INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 33695 +CH$LINK: COMPTOX DTXSID1042077 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.872 min +MS$FOCUSED_ION: BASE_PEAK 116.9861 +MS$FOCUSED_ION: PRECURSOR_M/Z 207.1492 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 459425.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9200000000-4f2b7e8fbac62a25e2de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0442 C3H6NO+ 1 72.0444 -2.21 + 92.0494 C6H6N+ 1 92.0495 -0.44 + 107.0856 C8H11+ 1 107.0855 0.28 + 117.0699 C9H9+ 1 117.0699 -0.21 + 120.0444 C7H6NO+ 1 120.0444 -0.04 + 134.0964 C9H12N+ 1 134.0964 -0.29 + 147.0916 C9H11N2+ 1 147.0917 -0.31 + 162.0913 C10H12NO+ 1 162.0913 -0.06 + 165.1022 C9H13N2O+ 1 165.1022 -0.23 + 207.1492 C12H19N2O+ 1 207.1492 -0.15 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 72.0442 4985652.5 999 + 92.0494 13057.8 2 + 107.0856 30917 6 + 117.0699 14349.4 2 + 120.0444 60519.1 12 + 134.0964 464570.3 93 + 147.0916 49409.1 9 + 162.0913 87167.9 17 + 165.1022 503560.5 100 + 207.1492 173082.9 34 +// diff --git a/UFZ/MSBNK-UFZ-WANA0017213166PH.txt b/UFZ/MSBNK-UFZ-WANA0017213166PH.txt new file mode 100644 index 00000000000..27f5c95cabb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0017213166PH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA0017213166PH +RECORD_TITLE: Isoproturon; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Isoproturon +CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H18N2O +CH$EXACT_MASS: 206.141913196 +CH$SMILES: CC(C)C1=CC=C(NC(=O)N(C)C)C=C1 +CH$IUPAC: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +CH$LINK: CAS 34123-59-6 +CH$LINK: CHEBI 6049 +CH$LINK: KEGG C11005 +CH$LINK: PUBCHEM CID:36679 +CH$LINK: INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 33695 +CH$LINK: COMPTOX DTXSID1042077 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.022 min +MS$FOCUSED_ION: BASE_PEAK 207.1497 +MS$FOCUSED_ION: PRECURSOR_M/Z 207.1492 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 40492572 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9100000000-0cf74ad3ec35346ba7f7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0442 C3H6NO+ 1 72.0444 -2.22 + 91.0542 C7H7+ 1 91.0542 -0.57 + 92.0494 C6H6N+ 1 92.0495 -0.71 + 93.0699 C7H9+ 1 93.0699 0.57 + 107.0855 C8H11+ 1 107.0855 -0.23 + 117.0697 C9H9+ 1 117.0699 -1.57 + 119.0731 C8H9N+ 1 119.073 0.98 + 120.0443 C7H6NO+ 1 120.0444 -0.61 + 134.0964 C9H12N+ 1 134.0964 -0.5 + 147.0915 C9H11N2+ 1 147.0917 -1.22 + 162.0913 C10H12NO+ 1 162.0913 -0.4 + 165.1022 C9H13N2O+ 1 165.1022 -0.36 + 207.1487 C12H19N2O+ 1 207.1492 -2.32 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 72.0442 7884121.5 999 + 91.0542 87098 11 + 92.0494 29494.4 3 + 93.0699 24755.5 3 + 107.0855 103671.8 13 + 117.0697 32881.9 4 + 119.0731 24219.6 3 + 120.0443 95752.3 12 + 134.0964 793636.7 100 + 147.0915 88161.1 11 + 162.0913 66454 8 + 165.1022 257763.4 32 + 207.1487 31891.9 4 +// diff --git a/UFZ/MSBNK-UFZ-WANA0017237762PH.txt b/UFZ/MSBNK-UFZ-WANA0017237762PH.txt new file mode 100644 index 00000000000..c5816b7c5c6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0017237762PH.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-UFZ-WANA0017237762PH +RECORD_TITLE: Isoproturon; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Isoproturon +CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H18N2O +CH$EXACT_MASS: 206.141913196 +CH$SMILES: CC(C)C1=CC=C(NC(=O)N(C)C)C=C1 +CH$IUPAC: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +CH$LINK: CAS 34123-59-6 +CH$LINK: CHEBI 6049 +CH$LINK: KEGG C11005 +CH$LINK: PUBCHEM CID:36679 +CH$LINK: INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 33695 +CH$LINK: COMPTOX DTXSID1042077 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.022 min +MS$FOCUSED_ION: BASE_PEAK 207.1497 +MS$FOCUSED_ION: PRECURSOR_M/Z 207.1492 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 40492572 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9100000000-679d067c5be80bc84e0f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0442 C3H6NO+ 1 72.0444 -2.33 + 77.0383 C6H5+ 1 77.0386 -3.09 + 79.0541 C6H7+ 1 79.0542 -1.42 + 91.0542 C7H7+ 1 91.0542 -0.57 + 92.0494 C6H6N+ 1 92.0495 -0.63 + 93.0577 C6H7N+ 1 93.0573 4.62 + 93.0698 C7H9+ 1 93.0699 -0.66 + 94.0652 C6H8N+ 1 94.0651 0.26 + 106.0648 C7H8N+ 1 106.0651 -2.72 + 107.0854 C8H11+ 1 107.0855 -0.73 + 115.0538 C9H7+ 1 115.0542 -4.05 + 117.0698 C9H9+ 1 117.0699 -0.65 + 119.0728 C8H9N+ 1 119.073 -1.01 + 119.0852 C9H11+ 1 119.0855 -2.7 + 120.0443 C7H6NO+ 1 120.0444 -0.93 + 132.0806 C9H10N+ 1 132.0808 -0.98 + 134.0963 C9H12N+ 1 134.0964 -0.61 + 147.0916 C9H11N2+ 1 147.0917 -0.29 + 162.0912 C10H12NO+ 1 162.0913 -0.68 + 165.1022 C9H13N2O+ 1 165.1022 -0.08 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 72.0442 4922994.5 999 + 77.0383 12976.3 2 + 79.0541 7612.5 1 + 91.0542 119762.9 24 + 92.0494 41066.8 8 + 93.0577 8336.3 1 + 93.0698 22047.2 4 + 94.0652 7317.4 1 + 106.0648 10978.8 2 + 107.0854 105500.8 21 + 115.0538 10469.9 2 + 117.0698 46719.6 9 + 119.0728 44093.9 8 + 119.0852 7964 1 + 120.0443 59451.5 12 + 132.0806 10469.3 2 + 134.0963 407478.5 82 + 147.0916 57186 11 + 162.0912 22084.6 4 + 165.1022 42294.6 8 +// diff --git a/UFZ/MSBNK-UFZ-WANA001725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA001725AF82PH.txt new file mode 100644 index 00000000000..b4b87e330f2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA001725AF82PH.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-UFZ-WANA001725AF82PH +RECORD_TITLE: Isoproturon; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Isoproturon +CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H18N2O +CH$EXACT_MASS: 206.141913196 +CH$SMILES: CC(C)C1=CC=C(NC(=O)N(C)C)C=C1 +CH$IUPAC: InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15) +CH$LINK: CAS 34123-59-6 +CH$LINK: CHEBI 6049 +CH$LINK: KEGG C11005 +CH$LINK: PUBCHEM CID:36679 +CH$LINK: INCHIKEY PUIYMUZLKQOUOZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 33695 +CH$LINK: COMPTOX DTXSID1042077 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.022 min +MS$FOCUSED_ION: BASE_PEAK 207.1497 +MS$FOCUSED_ION: PRECURSOR_M/Z 207.1492 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 40492572 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9100000000-5e6e6a5d7fa9cdc2b6e8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0442 C3H6NO+ 1 72.0444 -2.12 + 77.0385 C6H5+ 1 77.0386 -0.91 + 79.0541 C6H7+ 1 79.0542 -1.42 + 91.0542 C7H7+ 1 91.0542 -0.74 + 92.0494 C6H6N+ 1 92.0495 -0.79 + 93.0572 C6H7N+ 1 93.0573 -1.28 + 93.0698 C7H9+ 1 93.0699 -0.49 + 94.0651 C6H8N+ 1 94.0651 -0.47 + 106.0651 C7H8N+ 1 106.0651 -0.13 + 107.0855 C8H11+ 1 107.0855 -0.65 + 115.0541 C9H7+ 1 115.0542 -1 + 117.0699 C9H9+ 1 117.0699 0.06 + 119.0729 C8H9N+ 1 119.073 -0.05 + 119.0855 C9H11+ 1 119.0855 -0.07 + 120.0444 C7H6NO+ 1 120.0444 0.08 + 132.081 C9H10N+ 1 132.0808 1.56 + 134.0964 C9H12N+ 1 134.0964 -0.27 + 147.0914 C9H11N2+ 1 147.0917 -1.74 + 162.0914 C10H12NO+ 1 162.0913 0.45 + 165.102 C9H13N2O+ 1 165.1022 -1.19 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 72.0442 3116206.2 999 + 77.0385 16852.1 5 + 79.0541 10148.6 3 + 91.0542 123440.5 39 + 92.0494 30526.9 9 + 93.0572 4321 1 + 93.0698 11920.3 3 + 94.0651 7510 2 + 106.0651 12048.6 3 + 107.0855 80725.3 25 + 115.0541 9979.6 3 + 117.0699 26628.1 8 + 119.0729 57496.5 18 + 119.0855 5828.1 1 + 120.0444 26679.7 8 + 132.081 7561.1 2 + 134.0964 182586.7 58 + 147.0914 25214.2 8 + 162.0914 4107.6 1 + 165.102 6032.2 1 +// diff --git a/UFZ/MSBNK-UFZ-WANA002403B085PH.txt b/UFZ/MSBNK-UFZ-WANA002403B085PH.txt new file mode 100644 index 00000000000..821926ac4a7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA002403B085PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA002403B085PH +RECORD_TITLE: Erythromycin; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Erythromycin +CH$NAME: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C37H67NO13 +CH$EXACT_MASS: 733.461241204 +CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O +CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +CH$LINK: CAS 114-07-8 +CH$LINK: CHEBI 42355 +CH$LINK: KEGG C01912 +CH$LINK: LIPIDMAPS LMPK04000006 +CH$LINK: PUBCHEM CID:12560 +CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: CHEMSPIDER 12041 +CH$LINK: COMPTOX DTXSID4022991 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-745 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.227 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 734.4685 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 175833 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0000090000-4fe56140653799cc9311 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 576.373 C29H54NO10+ 2 576.3742 -2.14 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 576.373 1203.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0024237762PH.txt b/UFZ/MSBNK-UFZ-WANA0024237762PH.txt new file mode 100644 index 00000000000..332b566caca --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0024237762PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA0024237762PH +RECORD_TITLE: Erythromycin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Erythromycin +CH$NAME: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C37H67NO13 +CH$EXACT_MASS: 733.461241204 +CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O +CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +CH$LINK: CAS 114-07-8 +CH$LINK: CHEBI 42355 +CH$LINK: KEGG C01912 +CH$LINK: LIPIDMAPS LMPK04000006 +CH$LINK: PUBCHEM CID:12560 +CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: CHEMSPIDER 12041 +CH$LINK: COMPTOX DTXSID4022991 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-745 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.218 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 734.4685 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 622547.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0000009000-e74d32a903572bdb4636 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 633.4476 C33H63NO10+ 1 633.4446 4.72 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 633.4476 2715.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA002425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA002425AF82PH.txt new file mode 100644 index 00000000000..b09178106a8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA002425AF82PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA002425AF82PH +RECORD_TITLE: Erythromycin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Erythromycin +CH$NAME: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C37H67NO13 +CH$EXACT_MASS: 733.461241204 +CH$SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O +CH$IUPAC: InChI=1S/C37H67NO13/c1-14-25-37(10,45)30(41)20(4)27(39)18(2)16-35(8,44)32(51-34-28(40)24(38(11)12)15-19(3)47-34)21(5)29(22(6)33(43)49-25)50-26-17-36(9,46-13)31(42)23(7)48-26/h18-26,28-32,34,40-42,44-45H,14-17H2,1-13H3/t18-,19-,20+,21+,22-,23+,24+,25-,26+,28-,29+,30-,31+,32-,34+,35-,36-,37-/m1/s1 +CH$LINK: CAS 114-07-8 +CH$LINK: CHEBI 42355 +CH$LINK: KEGG C01912 +CH$LINK: LIPIDMAPS LMPK04000006 +CH$LINK: PUBCHEM CID:12560 +CH$LINK: INCHIKEY ULGZDMOVFRHVEP-RWJQBGPGSA-N +CH$LINK: CHEMSPIDER 12041 +CH$LINK: COMPTOX DTXSID4022991 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-745 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.218 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 734.4685 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 622547.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0000009000-e661987d26e53312e3ec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 633.447 C33H63NO10+ 1 633.4446 3.75 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 633.447 3869.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA003001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA003001AD6CPH.txt new file mode 100644 index 00000000000..f04258bd6b0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA003001AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA003001AD6CPH +RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cyclophosphamide +CH$NAME: N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H15Cl2N2O2P +CH$EXACT_MASS: 260.02481971 +CH$SMILES: ClCCN(CCCl)P1(=O)NCCCO1 +CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) +CH$LINK: CAS 50-18-0 +CH$LINK: CHEBI 4027 +CH$LINK: KEGG D07760 +CH$LINK: PUBCHEM CID:2907 +CH$LINK: INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2804 +CH$LINK: COMPTOX DTXSID5020364 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.509 min +MS$FOCUSED_ION: BASE_PEAK 261.0333 +MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6051350 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-b3ba38523f00357de016 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 261.0322 C7H16Cl2N2O2P+ 1 261.0321 0.28 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 261.0322 653669.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA003003B085PH.txt b/UFZ/MSBNK-UFZ-WANA003003B085PH.txt new file mode 100644 index 00000000000..b1d60876b20 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA003003B085PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA003003B085PH +RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cyclophosphamide +CH$NAME: N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H15Cl2N2O2P +CH$EXACT_MASS: 260.02481971 +CH$SMILES: ClCCN(CCCl)P1(=O)NCCCO1 +CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) +CH$LINK: CAS 50-18-0 +CH$LINK: CHEBI 4027 +CH$LINK: KEGG D07760 +CH$LINK: PUBCHEM CID:2907 +CH$LINK: INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2804 +CH$LINK: COMPTOX DTXSID5020364 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.509 min +MS$FOCUSED_ION: BASE_PEAK 261.0333 +MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6051350 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-ad46337abfc9955104b7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 106.0421 ClH12N2P+ 3 106.0421 -0.19 + 140.0033 Cl2H11N2P+ 3 140.0031 1.02 + 142.0193 Cl2H13N2P+ 1 142.0188 3.45 + 233.0015 C5H12Cl2N2O2P+ 1 233.0008 2.97 + 261.0326 C7H16Cl2N2O2P+ 1 261.0321 1.91 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 106.0421 5600.7 8 + 140.0033 4002.1 6 + 142.0193 2405 3 + 233.0015 5030.6 7 + 261.0326 637894.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA003005070APH.txt b/UFZ/MSBNK-UFZ-WANA003005070APH.txt new file mode 100644 index 00000000000..a0fb138f7e4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA003005070APH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA003005070APH +RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cyclophosphamide +CH$NAME: N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H15Cl2N2O2P +CH$EXACT_MASS: 260.02481971 +CH$SMILES: ClCCN(CCCl)P1(=O)NCCCO1 +CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) +CH$LINK: CAS 50-18-0 +CH$LINK: CHEBI 4027 +CH$LINK: KEGG D07760 +CH$LINK: PUBCHEM CID:2907 +CH$LINK: INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2804 +CH$LINK: COMPTOX DTXSID5020364 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.509 min +MS$FOCUSED_ION: BASE_PEAK 261.0333 +MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6051350 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0290000000-67a18415f37cebbd074a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 106.0423 ClH12N2P+ 2 106.0421 1.4 + 110.0003 C2H5ClNO2+ 1 110.0003 -0.24 + 140.0034 Cl2H11N2P+ 2 140.0031 1.89 + 142.0191 Cl2H13N2P+ 2 142.0188 2.48 + 233.0017 C5H12Cl2N2O2P+ 1 233.0008 4.08 + 261.033 C7H16Cl2N2O2P+ 1 261.0321 3.43 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 106.0423 27641 87 + 110.0003 1853.8 5 + 140.0034 32020.4 100 + 142.0191 19060.9 60 + 233.0017 28427.6 89 + 261.033 316724.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0030213166PH.txt b/UFZ/MSBNK-UFZ-WANA0030213166PH.txt new file mode 100644 index 00000000000..41d81649049 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0030213166PH.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-UFZ-WANA0030213166PH +RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cyclophosphamide +CH$NAME: N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H15Cl2N2O2P +CH$EXACT_MASS: 260.02481971 +CH$SMILES: ClCCN(CCCl)P1(=O)NCCCO1 +CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) +CH$LINK: CAS 50-18-0 +CH$LINK: CHEBI 4027 +CH$LINK: KEGG D07760 +CH$LINK: PUBCHEM CID:2907 +CH$LINK: INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2804 +CH$LINK: COMPTOX DTXSID5020364 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.502 min +MS$FOCUSED_ION: BASE_PEAK 261.0332 +MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9886308 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-2900000000-778579302d8e20923977 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.88 + 58.0649 C3H8N+ 1 58.0651 -4.51 + 62.9994 CH4OP+ 2 62.9994 -0.66 + 70.065 C4H8N+ 1 70.0651 -1.84 + 78.0104 C2H5ClN+ 2 78.0105 -1.04 + 94.0052 CH5NO2P+ 3 94.0052 0.03 + 102.0103 C3H5NOP+ 4 102.0103 -0.12 + 104.0261 C4H7ClN+ 4 104.0262 -0.06 + 106.0418 C4H9ClN+ 4 106.0418 -0.49 + 110.0001 C2H5ClNO2+ 1 110.0003 -2.06 + 111.9716 C2H4Cl2N+ 2 111.9715 0.87 + 112.0157 C2H7ClNO2+ 1 112.016 -2.42 + 120.0208 C3H7NO2P+ 4 120.0209 -0.36 + 124.0155 C3H7ClNO2+ 1 124.016 -3.86 + 138.0315 C4H9ClNO2+ 3 138.0316 -1.09 + 140.0028 C4H8Cl2N+ 5 140.0028 -0.41 + 141.9819 C2H6ClNO2P+ 3 141.9819 -0.3 + 142.0184 C4H10Cl2N+ 5 142.0185 -0.53 + 233.0002 C5H12Cl2N2O2P+ 1 233.0008 -2.45 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 56.0492 105634.2 201 + 58.0649 67939.6 129 + 62.9994 86206.3 164 + 70.065 15820.6 30 + 78.0104 19281.1 36 + 94.0052 7109.6 13 + 102.0103 11108.5 21 + 104.0261 10060.2 19 + 106.0418 109846.3 209 + 110.0001 33138.1 63 + 111.9716 2114 4 + 112.0157 15548.7 29 + 120.0208 89184.8 170 + 124.0155 2445.5 4 + 138.0315 71974.6 137 + 140.0028 523005.4 999 + 141.9819 24204.1 46 + 142.0184 135855.4 259 + 233.0002 5562.3 10 +// diff --git a/UFZ/MSBNK-UFZ-WANA0030237762PH.txt b/UFZ/MSBNK-UFZ-WANA0030237762PH.txt new file mode 100644 index 00000000000..975c420f31b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0030237762PH.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-UFZ-WANA0030237762PH +RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cyclophosphamide +CH$NAME: N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H15Cl2N2O2P +CH$EXACT_MASS: 260.02481971 +CH$SMILES: ClCCN(CCCl)P1(=O)NCCCO1 +CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) +CH$LINK: CAS 50-18-0 +CH$LINK: CHEBI 4027 +CH$LINK: KEGG D07760 +CH$LINK: PUBCHEM CID:2907 +CH$LINK: INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2804 +CH$LINK: COMPTOX DTXSID5020364 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.502 min +MS$FOCUSED_ION: BASE_PEAK 261.0332 +MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9886308 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052f-4900000000-04546da2186f6a6f0235 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -0.79 + 56.0492 C3H6N+ 1 56.0495 -4.82 + 57.057 C3H7N+ 1 57.0573 -4.56 + 58.0649 C3H8N+ 1 58.0651 -4.37 + 62.9994 CH4OP+ 2 62.9994 -0.66 + 70.065 C4H8N+ 1 70.0651 -1.95 + 91.9897 C2H3ClNO+ 3 91.9898 -0.87 + 94.0053 CH5NO2P+ 3 94.0052 0.68 + 102.0103 C3H5NOP+ 3 102.0103 -0.57 + 104.0262 C4H7ClN+ 3 104.0262 0.46 + 106.0418 C4H9ClN+ 4 106.0418 -0.49 + 110.0001 C2H5ClNO2+ 1 110.0003 -2.27 + 111.9716 C2H4Cl2N+ 2 111.9715 0.8 + 112.0158 C2H7ClNO2+ 1 112.016 -2.01 + 120.0208 C3H7NO2P+ 4 120.0209 -0.36 + 124.0159 C3H7ClNO2+ 2 124.016 -0.84 + 138.0315 C4H9ClNO2+ 3 138.0316 -1.2 + 140.0028 C4H8Cl2N+ 5 140.0028 -0.3 + 141.9818 C2H6ClNO2P+ 3 141.9819 -0.51 + 142.0184 C4H10Cl2N+ 5 142.0185 -0.31 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 54.0338 1387.3 5 + 56.0492 89069.2 370 + 57.057 2821.4 11 + 58.0649 47781.6 198 + 62.9994 103182.3 429 + 70.065 11067 46 + 91.9897 2721.6 11 + 94.0053 3868.5 16 + 102.0103 9777.5 40 + 104.0262 12501.8 52 + 106.0418 46921.8 195 + 110.0001 14902.6 62 + 111.9716 1854.2 7 + 112.0158 11399.2 47 + 120.0208 43410.3 180 + 124.0159 3385.9 14 + 138.0315 25075.6 104 + 140.0028 240114 999 + 141.9818 14568.2 60 + 142.0184 61345.5 255 +// diff --git a/UFZ/MSBNK-UFZ-WANA003025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA003025AF82PH.txt new file mode 100644 index 00000000000..5048b9247ea --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA003025AF82PH.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-UFZ-WANA003025AF82PH +RECORD_TITLE: Cyclophosphamide; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cyclophosphamide +CH$NAME: N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H15Cl2N2O2P +CH$EXACT_MASS: 260.02481971 +CH$SMILES: ClCCN(CCCl)P1(=O)NCCCO1 +CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-5-11(6-3-9)14(12)10-4-1-7-13-14/h1-7H2,(H,10,12) +CH$LINK: CAS 50-18-0 +CH$LINK: CHEBI 4027 +CH$LINK: KEGG D07760 +CH$LINK: PUBCHEM CID:2907 +CH$LINK: INCHIKEY CMSMOCZEIVJLDB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2804 +CH$LINK: COMPTOX DTXSID5020364 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.502 min +MS$FOCUSED_ION: BASE_PEAK 261.0332 +MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9886308 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-06r6-9700000000-bcdc92a65c609a1e06c4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -0.29 + 56.0494 C3H6N+ 1 56.0495 -2.09 + 57.0573 C3H7N+ 1 57.0573 -0.75 + 58.065 C3H8N+ 1 58.0651 -2.08 + 62.9995 C2H4Cl+ 2 62.9996 -0.86 + 70.0651 C4H8N+ 2 70.0651 -0.1 + 78.0106 C2H5ClN+ 2 78.0105 1.21 + 91.9898 C2H3ClNO+ 2 91.9898 0.29 + 106.042 ClH12N2P+ 3 106.0421 -1.12 + 110.0004 C2H5ClNO2+ 1 110.0003 0.51 + 111.9718 C2H4Cl2N+ 2 111.9715 2.64 + 112.016 C2H7ClNO2+ 1 112.016 0.51 + 120.0211 C4H7ClNO+ 5 120.0211 0.65 + 124.0159 C3H7ClNO2+ 2 124.016 -0.72 + 140.0031 Cl2H11N2P+ 3 140.0031 -0.23 + 142.0188 Cl2H13N2P+ 3 142.0188 -0.03 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 54.0338 1707.5 19 + 56.0494 57440.2 644 + 57.0573 2530.2 28 + 58.065 27620.9 309 + 62.9995 89032.5 999 + 70.0651 6903.6 77 + 78.0106 12712.2 142 + 91.9898 3481.1 39 + 106.042 19944.9 223 + 110.0004 5190.3 58 + 111.9718 2307.2 25 + 112.016 8425.8 94 + 120.0211 18876.5 211 + 124.0159 1685.5 18 + 140.0031 88862 997 + 142.0188 18934.2 212 +// diff --git a/UFZ/MSBNK-UFZ-WANA003311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA003311C9CFPH.txt new file mode 100644 index 00000000000..cef3d3720e7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA003311C9CFPH.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-UFZ-WANA003311C9CFPH +RECORD_TITLE: Diazinon; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diazinon +CH$NAME: diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H21N2O3PS +CH$EXACT_MASS: 304.101050162 +CH$SMILES: CCOP(=S)(OCC)OC1=CC(C)=NC(=N1)C(C)C +CH$IUPAC: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +CH$LINK: CAS 333-41-5 +CH$LINK: CHEBI 34682 +CH$LINK: KEGG D07856 +CH$LINK: PUBCHEM CID:3017 +CH$LINK: INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2909 +CH$LINK: COMPTOX DTXSID9020407 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.492 min +MS$FOCUSED_ION: BASE_PEAK 305.1093 +MS$FOCUSED_ION: PRECURSOR_M/Z 305.1083 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 47252096 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0gb9-0900000000-6984911eceab0dfdc829 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.9507 H2O2PS+ 1 96.9508 -0.2 + 109.0047 C2H6O3P+ 1 109.0049 -1.53 + 114.9613 H4O3PS+ 1 114.9613 -0.26 + 124.982 C2H6O2PS+ 1 124.9821 -0.15 + 153.1022 C8H13N2O+ 1 153.1022 -0.17 + 169.0794 C8H13N2S+ 1 169.0794 -0.1 + 181.1335 C10H17N2O+ 1 181.1335 0.03 + 197.1104 C10H17N2S+ 1 197.1107 -1.48 + 206.0938 C12H14O3+ 2 206.0937 0.48 + 231.0346 C12H9NO2S+ 2 231.0349 -0.97 + 249.0461 C8H14N2O3PS+ 2 249.0457 1.52 + 305.1084 C12H22N2O3PS+ 1 305.1083 0.24 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 96.9507 1018698.6 91 + 109.0047 80399.7 7 + 114.9613 920254.3 82 + 124.982 237213.3 21 + 153.1022 6443238 578 + 169.0794 11124326 999 + 181.1335 385241 34 + 197.1104 59912.4 5 + 206.0938 52458.3 4 + 231.0346 41373.6 3 + 249.0461 53042.3 4 + 305.1084 1088357.1 97 +// diff --git a/UFZ/MSBNK-UFZ-WANA003313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA003313D9F1PH.txt new file mode 100644 index 00000000000..408f05fe9a8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA003313D9F1PH.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-UFZ-WANA003313D9F1PH +RECORD_TITLE: Diazinon; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diazinon +CH$NAME: diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H21N2O3PS +CH$EXACT_MASS: 304.101050162 +CH$SMILES: CCOP(=S)(OCC)OC1=CC(C)=NC(=N1)C(C)C +CH$IUPAC: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +CH$LINK: CAS 333-41-5 +CH$LINK: CHEBI 34682 +CH$LINK: KEGG D07856 +CH$LINK: PUBCHEM CID:3017 +CH$LINK: INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2909 +CH$LINK: COMPTOX DTXSID9020407 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.492 min +MS$FOCUSED_ION: BASE_PEAK 305.1093 +MS$FOCUSED_ION: PRECURSOR_M/Z 305.1083 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 47252096 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0gb9-1900000000-10b80106ad719a0190e5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.065 C4H8N+ 1 70.0651 -1.84 + 80.9737 H2O3P+ 1 80.9736 0.89 + 84.0444 C4H6NO+ 2 84.0444 -0.44 + 96.9508 H2O2PS+ 1 96.9508 -0.04 + 98.0965 C6H12N+ 2 98.0964 0.36 + 100.0215 C4H6NS+ 2 100.0215 0.02 + 109.0049 C2H6O3P+ 1 109.0049 -0.06 + 110.9664 CH4O2PS+ 1 110.9664 -0.28 + 114.9613 H4O3PS+ 1 114.9613 -0.06 + 124.9821 C2H6O2PS+ 1 124.9821 -0.03 + 128.9773 CH6O3PS+ 1 128.977 2.65 + 142.9927 C2H8O3PS+ 1 142.9926 0.85 + 153.1022 C8H13N2O+ 1 153.1022 0.03 + 167.0641 C8H11N2S+ 1 167.0637 2.08 + 169.0794 C8H13N2S+ 1 169.0794 -0.01 + 181.1336 C10H17N2O+ 1 181.1335 0.19 + 197.1109 C10H17N2S+ 1 197.1107 0.84 + 206.0945 C8H17NO3P+ 2 206.0941 2.31 + 231.0346 C12H9NO2S+ 2 231.0349 -0.97 + 249.0457 C8H14N2O3PS+ 2 249.0457 -0.08 + 305.1079 C12H22N2O3PS+ 1 305.1083 -1.26 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 70.065 17361.5 3 + 80.9737 7935.2 1 + 84.0444 100275.9 17 + 96.9508 1009737.4 179 + 98.0965 19101.6 3 + 100.0215 105232.7 18 + 109.0049 133042.3 23 + 110.9664 17002.8 3 + 114.9613 759758.1 135 + 124.9821 131845 23 + 128.9773 8674.9 1 + 142.9927 17821.2 3 + 153.1022 3314238 589 + 167.0641 13566.1 2 + 169.0794 5614310 999 + 181.1336 89855.1 15 + 197.1109 28463.2 5 + 206.0945 8542 1 + 231.0346 20023.6 3 + 249.0457 10814 1 + 305.1079 46344.6 8 +// diff --git a/UFZ/MSBNK-UFZ-WANA0033155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0033155BE0PH.txt new file mode 100644 index 00000000000..ad93634d995 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0033155BE0PH.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-UFZ-WANA0033155BE0PH +RECORD_TITLE: Diazinon; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diazinon +CH$NAME: diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H21N2O3PS +CH$EXACT_MASS: 304.101050162 +CH$SMILES: CCOP(=S)(OCC)OC1=CC(C)=NC(=N1)C(C)C +CH$IUPAC: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +CH$LINK: CAS 333-41-5 +CH$LINK: CHEBI 34682 +CH$LINK: KEGG D07856 +CH$LINK: PUBCHEM CID:3017 +CH$LINK: INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2909 +CH$LINK: COMPTOX DTXSID9020407 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.492 min +MS$FOCUSED_ION: BASE_PEAK 305.1093 +MS$FOCUSED_ION: PRECURSOR_M/Z 305.1083 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 47252096 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0gb9-1900000000-447274a27843c6eff64b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.065 C4H8N+ 1 70.0651 -1.29 + 80.9737 H2O3P+ 1 80.9736 0.98 + 84.0444 C4H6NO+ 2 84.0444 0.28 + 96.9508 H2O2PS+ 1 96.9508 0.59 + 98.0964 C6H12N+ 2 98.0964 -0.18 + 100.0216 C4H6NS+ 2 100.0215 0.48 + 109.005 C2H6O3P+ 1 109.0049 0.5 + 110.9665 CH4O2PS+ 1 110.9664 0.75 + 114.9614 H4O3PS+ 1 114.9613 0.54 + 124.9822 C2H6O2PS+ 1 124.9821 0.77 + 128.9771 CH6O3PS+ 1 128.977 0.99 + 142.9929 C2H8O3PS+ 1 142.9926 1.6 + 152.0532 C4H13N2PS+ 2 152.0532 0.12 + 153.1024 C8H13N2O+ 1 153.1022 0.73 + 154.0561 C7H10N2S+ 1 154.0559 1.05 + 167.0642 C8H11N2S+ 1 167.0637 2.45 + 169.0795 C8H13N2S+ 1 169.0794 0.71 + 181.1339 C10H17N2O+ 1 181.1335 2.05 + 197.1105 C10H17N2S+ 1 197.1107 -0.86 + 231.0351 C8H12N2O2PS+ 2 231.0352 -0.27 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 70.065 82746.7 25 + 80.9737 13768.4 4 + 84.0444 263887.8 81 + 96.9508 898201.5 276 + 98.0964 18856.7 5 + 100.0216 352961 108 + 109.005 139931.1 43 + 110.9665 17481.4 5 + 114.9614 656783.2 202 + 124.9822 52020.3 16 + 128.9771 7778.9 2 + 142.9929 6081.4 1 + 152.0532 3990.5 1 + 153.1024 1825941.4 562 + 154.0561 9866.5 3 + 167.0642 15211.3 4 + 169.0795 3243729 999 + 181.1339 16660.5 5 + 197.1105 9893.4 3 + 231.0351 11214.2 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA0033213166PH.txt b/UFZ/MSBNK-UFZ-WANA0033213166PH.txt new file mode 100644 index 00000000000..906f7ffbd65 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0033213166PH.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-UFZ-WANA0033213166PH +RECORD_TITLE: Diazinon; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diazinon +CH$NAME: diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H21N2O3PS +CH$EXACT_MASS: 304.101050162 +CH$SMILES: CCOP(=S)(OCC)OC1=CC(C)=NC(=N1)C(C)C +CH$IUPAC: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +CH$LINK: CAS 333-41-5 +CH$LINK: CHEBI 34682 +CH$LINK: KEGG D07856 +CH$LINK: PUBCHEM CID:3017 +CH$LINK: INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2909 +CH$LINK: COMPTOX DTXSID9020407 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.467 min +MS$FOCUSED_ION: BASE_PEAK 305.1092 +MS$FOCUSED_ION: PRECURSOR_M/Z 305.1083 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 72933768 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0gb9-2900000000-94adc3dfa931b353225c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.9947 C2H3S+ 1 58.995 -4.34 + 70.065 C4H8N+ 1 70.0651 -2.06 + 80.9737 H2O3P+ 1 80.9736 0.56 + 84.0444 C4H6NO+ 2 84.0444 -0.41 + 90.9944 C2H4O2P+ 1 90.9943 0.7 + 96.9507 H2O2PS+ 1 96.9508 -0.19 + 100.0215 C4H6NS+ 2 100.0215 -0.18 + 109.0049 C2H6O3P+ 1 109.0049 -0.21 + 110.9664 CH4O2PS+ 1 110.9664 -0.22 + 114.9613 H4O3PS+ 1 114.9613 -0.24 + 124.982 C2H6O2PS+ 1 124.9821 -0.44 + 128.0524 C6H10NS+ 1 128.0528 -3.63 + 128.9769 CH6O3PS+ 2 128.977 -0.89 + 152.0529 C8H10NS+ 2 152.0528 0.38 + 153.1022 C8H13N2O+ 1 153.1022 -0.05 + 154.0559 C7H10N2S+ 1 154.0559 -0.22 + 167.0641 C8H11N2S+ 1 167.0637 1.98 + 168.0724 C8H12N2S+ 2 168.0716 4.87 + 169.0794 C8H13N2S+ 1 169.0794 0.16 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 58.9947 46382 4 + 70.065 949548.5 96 + 80.9737 115785.4 11 + 84.0444 2322127.8 236 + 90.9944 54523.3 5 + 96.9507 3975981 404 + 100.0215 3699039.5 376 + 109.0049 571425.8 58 + 110.9664 74019.6 7 + 114.9613 2999863.8 305 + 124.982 87131.9 8 + 128.0524 27167.1 2 + 128.9769 52091.1 5 + 152.0529 22275.3 2 + 153.1022 4969780.5 505 + 154.0559 112036.7 11 + 167.0641 46772.9 4 + 168.0724 27156 2 + 169.0794 9819935 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0033237762PH.txt b/UFZ/MSBNK-UFZ-WANA0033237762PH.txt new file mode 100644 index 00000000000..64439a9ba8e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0033237762PH.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-UFZ-WANA0033237762PH +RECORD_TITLE: Diazinon; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diazinon +CH$NAME: diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H21N2O3PS +CH$EXACT_MASS: 304.101050162 +CH$SMILES: CCOP(=S)(OCC)OC1=CC(C)=NC(=N1)C(C)C +CH$IUPAC: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +CH$LINK: CAS 333-41-5 +CH$LINK: CHEBI 34682 +CH$LINK: KEGG D07856 +CH$LINK: PUBCHEM CID:3017 +CH$LINK: INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2909 +CH$LINK: COMPTOX DTXSID9020407 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.467 min +MS$FOCUSED_ION: BASE_PEAK 305.1092 +MS$FOCUSED_ION: PRECURSOR_M/Z 305.1083 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 72933768 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0uxs-4900000000-b2c18bee577e15317ee3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.9948 C2H3S+ 1 58.995 -4.02 + 64.9784 H2O2P+ 1 64.9787 -4.78 + 67.0416 C4H5N+ 1 67.0417 -1.41 + 70.065 C4H8N+ 1 70.0651 -1.84 + 78.9401 OPS+ 1 78.9402 -1.33 + 80.9736 H2O3P+ 1 80.9736 -0.48 + 82.995 C4H3S+ 2 82.995 -0.21 + 84.0444 C4H6NO+ 2 84.0444 -0.23 + 87.0917 C4H11N2+ 1 87.0917 -0.03 + 90.9943 C2H4O2P+ 1 90.9943 -0.64 + 96.9508 H2O2PS+ 1 96.9508 0.13 + 100.0215 C4H6NS+ 2 100.0215 -0.03 + 109.0049 C2H6O3P+ 1 109.0049 -0.07 + 110.9664 CH4O2PS+ 1 110.9664 -0.15 + 114.9613 H4O3PS+ 1 114.9613 -0.04 + 124.9819 C2H6O2PS+ 1 124.9821 -1.17 + 128.0525 C6H10NS+ 2 128.0528 -2.44 + 128.9768 CH6O3PS+ 2 128.977 -1.24 + 138.0791 C7H10N2O+ 1 138.0788 2.13 + 153.1023 C8H13N2O+ 1 153.1022 0.25 + 154.0559 C7H10N2S+ 1 154.0559 0.07 + 167.064 C8H11N2S+ 1 167.0637 1.25 + 168.0714 C8H12N2S+ 1 168.0716 -0.94 + 169.0795 C8H13N2S+ 1 169.0794 0.34 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 58.9948 53676.7 15 + 64.9784 16206 4 + 67.0416 59003.1 17 + 70.065 1011589.2 300 + 78.9401 15280.5 4 + 80.9736 119587.5 35 + 82.995 28465.6 8 + 84.0444 1693726.1 503 + 87.0917 14040.8 4 + 90.9943 38254.2 11 + 96.9508 2488566.2 740 + 100.0215 3147567.8 936 + 109.0049 336812.7 100 + 110.9664 47942.1 14 + 114.9613 1792468.5 533 + 124.9819 21496.8 6 + 128.0525 13666.5 4 + 128.9768 28354.9 8 + 138.0791 16946.4 5 + 153.1023 1591036.6 473 + 154.0559 132462.1 39 + 167.064 26250.3 7 + 168.0714 16305.5 4 + 169.0795 3359017.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA003325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA003325AF82PH.txt new file mode 100644 index 00000000000..b63bcb67e8f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA003325AF82PH.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-UFZ-WANA003325AF82PH +RECORD_TITLE: Diazinon; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diazinon +CH$NAME: diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H21N2O3PS +CH$EXACT_MASS: 304.101050162 +CH$SMILES: CCOP(=S)(OCC)OC1=CC(C)=NC(=N1)C(C)C +CH$IUPAC: InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3 +CH$LINK: CAS 333-41-5 +CH$LINK: CHEBI 34682 +CH$LINK: KEGG D07856 +CH$LINK: PUBCHEM CID:3017 +CH$LINK: INCHIKEY FHIVAFMUCKRCQO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2909 +CH$LINK: COMPTOX DTXSID9020407 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.467 min +MS$FOCUSED_ION: BASE_PEAK 305.1092 +MS$FOCUSED_ION: PRECURSOR_M/Z 305.1083 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 72933768 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udj-6900000000-e590068b3a68facb0021 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.9948 C2H3S+ 1 58.995 -3.63 + 64.9785 H2O2P+ 1 64.9787 -2.19 + 67.0415 C4H5N+ 1 67.0417 -1.75 + 70.065 C4H8N+ 1 70.0651 -1.73 + 78.9401 OPS+ 1 78.9402 -0.75 + 80.9736 H2O3P+ 1 80.9736 0.18 + 82.995 C4H3S+ 2 82.995 0.25 + 84.0444 C4H6NO+ 2 84.0444 -0.23 + 87.0918 C4H11N2+ 1 87.0917 1.81 + 90.9943 C2H4O2P+ 1 90.9943 -0.55 + 96.9508 H2O2PS+ 1 96.9508 0.21 + 100.0216 C4H6NS+ 2 100.0215 0.05 + 109.0049 C2H6O3P+ 1 109.0049 -0.07 + 110.9665 CH4O2PS+ 1 110.9664 0.88 + 114.9613 H4O3PS+ 1 114.9613 -0.04 + 128.053 C6H10NS+ 2 128.0528 1.14 + 128.977 CH6O3PS+ 1 128.977 0.06 + 138.0787 C7H10N2O+ 1 138.0788 -0.63 + 153.1023 C8H13N2O+ 1 153.1022 0.25 + 154.0559 C7H10N2S+ 1 154.0559 -0.32 + 168.0713 C8H12N2S+ 1 168.0716 -1.75 + 169.0795 C8H13N2S+ 1 169.0794 0.43 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 58.9948 47360.1 22 + 64.9785 29531 13 + 67.0415 69847.4 32 + 70.065 824528.4 385 + 78.9401 32535.4 15 + 80.9736 98403.9 46 + 82.995 32267.1 15 + 84.0444 1129492.5 528 + 87.0918 9099.3 4 + 90.9943 31194.5 14 + 96.9508 1638144.9 765 + 100.0216 2136785.2 999 + 109.0049 209525.3 97 + 110.9665 38713 18 + 114.9613 1194639.1 558 + 128.053 13697.9 6 + 128.977 18169.6 8 + 138.0787 9680.8 4 + 153.1023 458681.4 214 + 154.0559 84474 39 + 168.0713 11036.4 5 + 169.0795 1039240.2 485 +// diff --git a/UFZ/MSBNK-UFZ-WANA003611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA003611C9CFPH.txt new file mode 100644 index 00000000000..721c9577f56 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA003611C9CFPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA003611C9CFPH +RECORD_TITLE: Chlorotoluron; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Chlorotoluron +CH$NAME: 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H13ClN2O +CH$EXACT_MASS: 212.071640716 +CH$SMILES: CN(C)C(=O)NC1=CC(Cl)=C(C)C=C1 +CH$IUPAC: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) +CH$LINK: CAS 15545-48-9 +CH$LINK: CHEBI 81981 +CH$LINK: KEGG C18817 +CH$LINK: PUBCHEM CID:27375 +CH$LINK: INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 25472 +CH$LINK: COMPTOX DTXSID8052853 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.526 min +MS$FOCUSED_ION: BASE_PEAK 213.0792 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.0789 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 31470052 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9040000000-74930b22ee72ab300f2c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0441 C3H6NO+ 1 72.0444 -3.69 + 140.0259 C10H4O+ 2 140.0257 1.57 + 168.0208 C8H7ClNO+ 1 168.0211 -1.58 + 213.0786 C10H14ClN2O+ 1 213.0789 -1.63 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 72.0441 4528559 999 + 140.0259 82395.3 18 + 168.0208 169404.7 37 + 213.0786 2249299.8 496 +// diff --git a/UFZ/MSBNK-UFZ-WANA003613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA003613D9F1PH.txt new file mode 100644 index 00000000000..182c52a2fbd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA003613D9F1PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA003613D9F1PH +RECORD_TITLE: Chlorotoluron; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Chlorotoluron +CH$NAME: 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H13ClN2O +CH$EXACT_MASS: 212.071640716 +CH$SMILES: CN(C)C(=O)NC1=CC(Cl)=C(C)C=C1 +CH$IUPAC: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) +CH$LINK: CAS 15545-48-9 +CH$LINK: CHEBI 81981 +CH$LINK: KEGG C18817 +CH$LINK: PUBCHEM CID:27375 +CH$LINK: INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 25472 +CH$LINK: COMPTOX DTXSID8052853 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.526 min +MS$FOCUSED_ION: BASE_PEAK 213.0792 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.0789 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 31470052 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9000000000-72a40d5f8276f488bc27 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0441 C3H6NO+ 1 72.0444 -3.9 + 140.0258 C10H4O+ 2 140.0257 1.24 + 168.0207 C8H7ClNO+ 1 168.0211 -2.04 + 213.0785 C10H14ClN2O+ 1 213.0789 -1.85 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 72.0441 6438800.5 999 + 140.0258 311661.2 48 + 168.0207 288788.8 44 + 213.0785 649242.8 100 +// diff --git a/UFZ/MSBNK-UFZ-WANA0036155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0036155BE0PH.txt new file mode 100644 index 00000000000..014255d6ca2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0036155BE0PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA0036155BE0PH +RECORD_TITLE: Chlorotoluron; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Chlorotoluron +CH$NAME: 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H13ClN2O +CH$EXACT_MASS: 212.071640716 +CH$SMILES: CN(C)C(=O)NC1=CC(Cl)=C(C)C=C1 +CH$IUPAC: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) +CH$LINK: CAS 15545-48-9 +CH$LINK: CHEBI 81981 +CH$LINK: KEGG C18817 +CH$LINK: PUBCHEM CID:27375 +CH$LINK: INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 25472 +CH$LINK: COMPTOX DTXSID8052853 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.526 min +MS$FOCUSED_ION: BASE_PEAK 213.0792 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.0789 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 31470052 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9000000000-8606b2368715fc4b7fd3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0442 C3H6NO+ 1 72.0444 -3.16 + 168.0209 C8H7ClNO+ 1 168.0211 -1.22 + 213.0786 C10H14ClN2O+ 1 213.0789 -1.27 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 72.0442 6256443.5 999 + 168.0209 219781.3 35 + 213.0786 93930.9 14 +// diff --git a/UFZ/MSBNK-UFZ-WANA0036213166PH.txt b/UFZ/MSBNK-UFZ-WANA0036213166PH.txt new file mode 100644 index 00000000000..db9cdc6e01e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0036213166PH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA0036213166PH +RECORD_TITLE: Chlorotoluron; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Chlorotoluron +CH$NAME: 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H13ClN2O +CH$EXACT_MASS: 212.071640716 +CH$SMILES: CN(C)C(=O)NC1=CC(Cl)=C(C)C=C1 +CH$IUPAC: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) +CH$LINK: CAS 15545-48-9 +CH$LINK: CHEBI 81981 +CH$LINK: KEGG C18817 +CH$LINK: PUBCHEM CID:27375 +CH$LINK: INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 25472 +CH$LINK: COMPTOX DTXSID8052853 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.488 min +MS$FOCUSED_ION: BASE_PEAK 213.0793 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.0789 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8039637 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9100000000-6fcdf75d17459966b16f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0442 C3H6NO+ 1 72.0444 -3.18 + 104.0494 C7H6N+ 1 104.0495 -1.08 + 113.0151 C6H6Cl+ 1 113.0153 -1.37 + 125.0151 C7H6Cl+ 1 125.0153 -1.62 + 133.052 C8H7NO+ 2 133.0522 -1.25 + 140.026 C7H7ClN+ 2 140.0262 -1.44 + 153.0214 C7H6ClN2+ 2 153.0214 -0.08 + 168.0209 C8H7ClNO+ 1 168.0211 -0.87 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 72.0442 1909819 999 + 104.0494 8979.8 4 + 113.0151 6589.8 3 + 125.0151 13225.5 6 + 133.052 6542.2 3 + 140.026 197318.8 103 + 153.0214 12442.9 6 + 168.0209 33094.3 17 +// diff --git a/UFZ/MSBNK-UFZ-WANA0036237762PH.txt b/UFZ/MSBNK-UFZ-WANA0036237762PH.txt new file mode 100644 index 00000000000..837b2618dfc --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0036237762PH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA0036237762PH +RECORD_TITLE: Chlorotoluron; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Chlorotoluron +CH$NAME: 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H13ClN2O +CH$EXACT_MASS: 212.071640716 +CH$SMILES: CN(C)C(=O)NC1=CC(Cl)=C(C)C=C1 +CH$IUPAC: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) +CH$LINK: CAS 15545-48-9 +CH$LINK: CHEBI 81981 +CH$LINK: KEGG C18817 +CH$LINK: PUBCHEM CID:27375 +CH$LINK: INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 25472 +CH$LINK: COMPTOX DTXSID8052853 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.488 min +MS$FOCUSED_ION: BASE_PEAK 213.0793 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.0789 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8039637 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9100000000-ecc2fea0a370823ba3b0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0442 C3H6NO+ 1 72.0444 -2.96 + 77.0383 C6H5+ 1 77.0386 -3.28 + 89.0386 C7H5+ 1 89.0386 0.38 + 104.0493 C7H6N+ 1 104.0495 -1.44 + 113.0151 C6H6Cl+ 1 113.0153 -1.51 + 125.0151 C7H6Cl+ 1 125.0153 -1.2 + 133.0521 C8H7NO+ 2 133.0522 -0.56 + 140.026 C7H7ClN+ 2 140.0262 -1.22 + 153.0213 C7H6ClN2+ 2 153.0214 -0.68 + 168.0209 C8H7ClNO+ 1 168.0211 -1.14 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 72.0442 4969418.5 999 + 77.0383 17721.8 3 + 89.0386 9386.2 1 + 104.0493 66221.9 13 + 113.0151 40217 8 + 125.0151 77838.2 15 + 133.0521 14926 3 + 140.026 479284.1 96 + 153.0213 32537 6 + 168.0209 41528.2 8 +// diff --git a/UFZ/MSBNK-UFZ-WANA003625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA003625AF82PH.txt new file mode 100644 index 00000000000..419b7eaac99 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA003625AF82PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA003625AF82PH +RECORD_TITLE: Chlorotoluron; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Chlorotoluron +CH$NAME: 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H13ClN2O +CH$EXACT_MASS: 212.071640716 +CH$SMILES: CN(C)C(=O)NC1=CC(Cl)=C(C)C=C1 +CH$IUPAC: InChI=1S/C10H13ClN2O/c1-7-4-5-8(6-9(7)11)12-10(14)13(2)3/h4-6H,1-3H3,(H,12,14) +CH$LINK: CAS 15545-48-9 +CH$LINK: CHEBI 81981 +CH$LINK: KEGG C18817 +CH$LINK: PUBCHEM CID:27375 +CH$LINK: INCHIKEY JXCGFZXSOMJFOA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 25472 +CH$LINK: COMPTOX DTXSID8052853 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.488 min +MS$FOCUSED_ION: BASE_PEAK 213.0793 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.0789 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8039637 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9100000000-e9b2f4c20e57e02e9ce8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0442 C3H6NO+ 1 72.0444 -2.75 + 77.0385 C6H5+ 1 77.0386 -0.71 + 89.0383 C7H5+ 1 89.0386 -2.79 + 104.0493 C7H6N+ 1 104.0495 -1.3 + 113.0151 C6H6Cl+ 1 113.0153 -0.97 + 125.0151 C7H6Cl+ 1 125.0153 -1.56 + 133.0522 C8H7NO+ 2 133.0522 0.13 + 140.026 C7H7ClN+ 2 140.0262 -0.9 + 153.0213 C7H6ClN2+ 2 153.0214 -0.48 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 72.0442 9087899 999 + 77.0385 43785.2 4 + 89.0383 45332.2 4 + 104.0493 176071.5 19 + 113.0151 110038.5 12 + 125.0151 188431.9 20 + 133.0522 30609 3 + 140.026 628484.2 69 + 153.0213 63131.9 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA003711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA003711C9CFPH.txt new file mode 100644 index 00000000000..e26071f4a4b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA003711C9CFPH.txt @@ -0,0 +1,131 @@ +ACCESSION: MSBNK-UFZ-WANA003711C9CFPH +RECORD_TITLE: Paroxetine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Paroxetine +CH$NAME: 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20FNO3 +CH$EXACT_MASS: 329.14272172 +CH$SMILES: FC1=CC=C(C=C1)C1CCNCC1COC1=CC2=C(OCO2)C=C1 +CH$IUPAC: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 +CH$LINK: CAS 827-88-3 +CH$LINK: CHEBI 94410 +CH$LINK: PUBCHEM CID:4691 +CH$LINK: INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4529 +CH$LINK: COMPTOX DTXSID101002856 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.665 min +MS$FOCUSED_ION: BASE_PEAK 455.2916 +MS$FOCUSED_ION: PRECURSOR_M/Z 330.15 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 28460548 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-007o-3903000000-344b61d3241d7e0898b9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.24 + 57.0572 C3H7N+ 1 57.0573 -2.46 + 58.065 C3H8N+ 1 58.0651 -2.58 + 68.0494 C4H6N+ 1 68.0495 -1.44 + 70.0651 C4H8N+ 1 70.0651 -0.96 + 71.0729 C4H9N+ 1 71.073 -0.15 + 82.0652 C5H8N+ 1 82.0651 0.34 + 83.0729 C5H9N+ 1 83.073 -0.2 + 84.0809 C5H10N+ 1 84.0808 0.91 + 86.0601 C4H8NO+ 1 86.06 0.64 + 93.0336 C6H5O+ 1 93.0335 1.17 + 96.0809 C6H10N+ 1 96.0808 1.27 + 97.0887 C6H11N+ 1 97.0886 1.01 + 109.0284 C6H5O2+ 1 109.0284 -0.13 + 109.0449 C7H6F+ 1 109.0448 1.03 + 123.0442 C7H7O2+ 1 123.0441 1.24 + 123.0606 C8H8F+ 1 123.0605 1.02 + 135.0443 C8H7O2+ 1 135.0441 2.07 + 135.0606 C9H8F+ 1 135.0605 0.97 + 136.0684 C9H9F+ 1 136.0683 1.19 + 137.0763 C9H10F+ 1 137.0761 1.17 + 138.0714 C8H9FN+ 1 138.0714 0.52 + 139.0391 C7H7O3+ 1 139.039 1.29 + 147.0606 C10H8F+ 1 147.0605 1.05 + 148.0685 C10H9F+ 1 148.0683 1.24 + 149.0762 C10H10F+ 1 149.0761 0.41 + 150.0716 C9H9FN+ 1 150.0714 1.85 + 151.0392 C8H7O3+ 1 151.039 1.24 + 161.0601 C10H9O2+ 2 161.0597 2.16 + 161.0763 C11H10F+ 1 161.0761 1.05 + 163.092 C11H12F+ 1 163.0918 1.31 + 164.0871 C10H11FN+ 1 164.087 0.85 + 175.092 C12H12F+ 1 175.0918 1.5 + 176.0998 C12H13F+ 1 176.0996 1.41 + 177.0549 C10H9O3+ 1 177.0546 1.7 + 178.1029 C11H13FN+ 1 178.1027 1.34 + 190.103 C12H13FN+ 1 190.1027 1.69 + 192.1186 C12H15FN+ 1 192.1183 1.3 + 193.1263 C12H16FN+ 1 193.1261 0.75 + 208.1136 C12H15FNO+ 1 208.1132 1.71 + 234.1128 C13H16NO3+ 1 234.1125 1.45 + 313.1241 C19H18FO3+ 1 313.1234 2.09 + 330.1503 C19H21FNO3+ 1 330.15 0.99 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 56.0493 31452.4 23 + 57.0572 8639.7 6 + 58.065 6072.3 4 + 68.0494 30450.8 22 + 70.0651 744533.2 546 + 71.0729 5755.5 4 + 82.0652 9394.3 6 + 83.0729 5353.4 3 + 84.0809 17371.8 12 + 86.0601 13980 10 + 93.0336 4751.5 3 + 96.0809 9245.1 6 + 97.0887 42838.9 31 + 109.0284 6778 4 + 109.0449 69838.9 51 + 123.0442 92726.7 68 + 123.0606 128492.5 94 + 135.0443 5531.9 4 + 135.0606 45705.3 33 + 136.0684 16429.7 12 + 137.0763 29103.3 21 + 138.0714 12608.4 9 + 139.0391 29743.6 21 + 147.0606 14045.1 10 + 148.0685 4383.6 3 + 149.0762 13354.4 9 + 150.0716 20541.9 15 + 151.0392 207514 152 + 161.0601 3995.7 2 + 161.0763 31231.4 22 + 163.092 137106.6 100 + 164.0871 22855.3 16 + 175.092 14693.8 10 + 176.0998 50755.6 37 + 177.0549 4383.8 3 + 178.1029 123684.3 90 + 190.103 15573.6 11 + 192.1186 1360171 999 + 193.1263 76187.3 55 + 208.1136 17698.7 12 + 234.1128 3504.7 2 + 313.1241 15470.2 11 + 330.1503 1067837.9 784 +// diff --git a/UFZ/MSBNK-UFZ-WANA003713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA003713D9F1PH.txt new file mode 100644 index 00000000000..3644396fed6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA003713D9F1PH.txt @@ -0,0 +1,123 @@ +ACCESSION: MSBNK-UFZ-WANA003713D9F1PH +RECORD_TITLE: Paroxetine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Paroxetine +CH$NAME: 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20FNO3 +CH$EXACT_MASS: 329.14272172 +CH$SMILES: FC1=CC=C(C=C1)C1CCNCC1COC1=CC2=C(OCO2)C=C1 +CH$IUPAC: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 +CH$LINK: CAS 827-88-3 +CH$LINK: CHEBI 94410 +CH$LINK: PUBCHEM CID:4691 +CH$LINK: INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4529 +CH$LINK: COMPTOX DTXSID101002856 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.665 min +MS$FOCUSED_ION: BASE_PEAK 455.2916 +MS$FOCUSED_ION: PRECURSOR_M/Z 330.15 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 28460548 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dl-5900000000-792dec1d33ef749aabb6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.78 + 57.0572 C3H7N+ 1 57.0573 -2.06 + 58.0649 C3H8N+ 1 58.0651 -3.56 + 68.0494 C4H6N+ 1 68.0495 -1.33 + 70.065 C4H8N+ 1 70.0651 -1.29 + 71.0728 C4H9N+ 1 71.073 -1.44 + 82.0652 C5H8N+ 1 82.0651 0.62 + 83.0729 C5H9N+ 1 83.073 -0.47 + 84.0808 C5H10N+ 1 84.0808 0.45 + 86.0601 C4H8NO+ 1 86.06 0.82 + 93.0336 C6H5O+ 1 93.0335 0.76 + 96.081 C6H10N+ 1 96.0808 2.06 + 97.0887 C6H11N+ 1 97.0886 0.53 + 109.0283 C6H5O2+ 1 109.0284 -0.83 + 109.0449 C7H6F+ 1 109.0448 0.89 + 123.0441 C7H7O2+ 1 123.0441 0.55 + 123.0605 C8H8F+ 1 123.0605 0.59 + 135.0606 C9H8F+ 1 135.0605 0.75 + 136.0684 C9H9F+ 1 136.0683 0.85 + 137.0761 C9H10F+ 1 137.0761 0.17 + 138.0713 C8H9FN+ 1 138.0714 -0.15 + 139.0391 C7H7O3+ 1 139.039 0.96 + 147.0606 C10H8F+ 1 147.0605 0.84 + 148.0685 C10H9F+ 1 148.0683 1.24 + 149.0763 C10H10F+ 1 149.0761 1.23 + 150.0716 C9H9FN+ 1 150.0714 1.34 + 150.0837 C10H11F+ 1 150.0839 -1.73 + 151.0391 C8H7O3+ 1 151.039 1.04 + 161.0762 C11H10F+ 1 161.0761 0.48 + 163.0919 C11H12F+ 1 163.0918 0.93 + 164.0873 C10H11FN+ 1 164.087 1.59 + 175.0924 C12H12F+ 1 175.0918 3.51 + 176.0997 C12H13F+ 1 176.0996 0.46 + 178.1028 C11H13FN+ 1 178.1027 0.83 + 190.1025 C12H13FN+ 1 190.1027 -0.88 + 192.1185 C12H15FN+ 1 192.1183 1.06 + 193.1265 C12H16FN+ 1 193.1261 1.78 + 208.1138 C12H15FNO+ 1 208.1132 2.88 + 330.1503 C19H21FNO3+ 1 330.15 0.8 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 56.0493 24690 49 + 57.0572 5129 10 + 58.0649 2452.8 4 + 68.0494 23209.2 46 + 70.065 497237.8 999 + 71.0728 4964.1 9 + 82.0652 8517.7 17 + 83.0729 3548.8 7 + 84.0808 9707.2 19 + 86.0601 4895.2 9 + 93.0336 3882.8 7 + 96.081 5296.6 10 + 97.0887 21966.8 44 + 109.0283 6383.1 12 + 109.0449 47848.2 96 + 123.0441 33059.5 66 + 123.0605 75242.2 151 + 135.0606 37432.3 75 + 136.0684 19706.6 39 + 137.0761 6467.7 12 + 138.0713 5889.8 11 + 139.0391 13839.9 27 + 147.0606 12651.4 25 + 148.0685 7256.8 14 + 149.0763 8316.6 16 + 150.0716 15747.7 31 + 150.0837 2503.8 5 + 151.0391 86625.1 174 + 161.0762 27113.8 54 + 163.0919 99630.8 200 + 164.0873 16070.7 32 + 175.0924 3810.5 7 + 176.0997 19980.5 40 + 178.1028 56060.6 112 + 190.1025 4259.2 8 + 192.1185 371071.2 745 + 193.1265 13522.3 27 + 208.1138 1801.3 3 + 330.1503 67372.4 135 +// diff --git a/UFZ/MSBNK-UFZ-WANA0037155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0037155BE0PH.txt new file mode 100644 index 00000000000..9fec64d3ada --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0037155BE0PH.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-UFZ-WANA0037155BE0PH +RECORD_TITLE: Paroxetine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Paroxetine +CH$NAME: 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20FNO3 +CH$EXACT_MASS: 329.14272172 +CH$SMILES: FC1=CC=C(C=C1)C1CCNCC1COC1=CC2=C(OCO2)C=C1 +CH$IUPAC: InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2 +CH$LINK: CAS 827-88-3 +CH$LINK: CHEBI 94410 +CH$LINK: PUBCHEM CID:4691 +CH$LINK: INCHIKEY AHOUBRCZNHFOSL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4529 +CH$LINK: COMPTOX DTXSID101002856 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.665 min +MS$FOCUSED_ION: BASE_PEAK 455.2916 +MS$FOCUSED_ION: PRECURSOR_M/Z 330.15 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 28460548 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-8900000000-26cebee6d6591d13bb44 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -0.92 + 57.0572 C3H7N+ 1 57.0573 -1.13 + 58.0651 C3H8N+ 1 58.0651 0.18 + 68.0495 C4H6N+ 1 68.0495 1.03 + 70.0652 C4H8N+ 1 70.0651 1.32 + 71.0731 C4H9N+ 1 71.073 2 + 82.0654 C5H8N+ 1 82.0651 3.04 + 83.0732 C5H9N+ 1 83.073 2.93 + 84.081 C5H10N+ 1 84.0808 2.9 + 86.0604 C4H8NO+ 1 86.06 4.46 + 93.0338 C6H5O+ 1 93.0335 2.81 + 96.081 C6H10N+ 1 96.0808 2.38 + 97.0889 C6H11N+ 1 97.0886 3.44 + 103.0545 C8H7+ 1 103.0542 2.17 + 109.0287 C6H5O2+ 1 109.0284 2.81 + 109.0452 C7H6F+ 1 109.0448 3.41 + 123.0445 C7H7O2+ 1 123.0441 3.28 + 123.0608 C8H8F+ 1 123.0605 3 + 135.0609 C9H8F+ 1 135.0605 3.23 + 136.0688 C9H9F+ 1 136.0683 3.54 + 139.0393 C7H7O3+ 1 139.039 2.16 + 147.061 C10H8F+ 1 147.0605 3.95 + 148.0687 C10H9F+ 1 148.0683 3.1 + 149.0765 C10H10F+ 1 149.0761 2.46 + 150.0717 C9H9FN+ 1 150.0714 2.36 + 150.0846 C10H11F+ 1 150.0839 4.47 + 151.0395 C8H7O3+ 1 151.039 3.26 + 161.0766 C11H10F+ 1 161.0761 3.04 + 163.0923 C11H12F+ 1 163.0918 3.18 + 164.0876 C10H11FN+ 1 164.087 3.64 + 176.1001 C12H13F+ 1 176.0996 3.15 + 178.1032 C11H13FN+ 1 178.1027 3.31 + 192.1189 C12H15FN+ 1 192.1183 3.29 + 330.1513 C19H21FNO3+ 1 330.15 4.04 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 56.0494 13472.1 43 + 57.0572 2193.2 7 + 58.0651 2261.2 7 + 68.0495 12682.2 40 + 70.0652 309838.4 999 + 71.0731 2694.7 8 + 82.0654 6918.3 22 + 83.0732 2583.8 8 + 84.081 4739.6 15 + 86.0604 2173.6 7 + 93.0338 3589.4 11 + 96.081 3438.1 11 + 97.0889 6642.8 21 + 103.0545 1859.9 5 + 109.0287 5028.4 16 + 109.0452 30039 96 + 123.0445 11382.5 36 + 123.0608 44081.4 142 + 135.0609 35619.5 114 + 136.0688 16640.8 53 + 139.0393 3636.6 11 + 147.061 8954.6 28 + 148.0687 6971.3 22 + 149.0765 5505.6 17 + 150.0717 8921.4 28 + 150.0846 1618.5 5 + 151.0395 31730 102 + 161.0766 18419.9 59 + 163.0923 50149 161 + 164.0876 6227.4 20 + 176.1001 3243.6 10 + 178.1032 18937.9 61 + 192.1189 77161.4 248 + 330.1513 2023.8 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA003911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA003911C9CFPH.txt new file mode 100644 index 00000000000..12824204039 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA003911C9CFPH.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-UFZ-WANA003911C9CFPH +RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propranolol +CH$NAME: 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H21NO2 +CH$EXACT_MASS: 259.157228912 +CH$SMILES: CC(C)NCC(O)COC1=C2C=CC=CC2=CC=C1 +CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +CH$LINK: CAS 318-98-9 +CH$LINK: CHEBI 8499 +CH$LINK: KEGG C07407 +CH$LINK: PUBCHEM CID:4946 +CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4777 +CH$LINK: COMPTOX DTXSID6023525 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.042 min +MS$FOCUSED_ION: BASE_PEAK 116.9862 +MS$FOCUSED_ION: PRECURSOR_M/Z 260.1645 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 572954.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03xr-6960000000-a535f324a8d43fa7656c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.24 + 58.0651 C3H8N+ 1 58.0651 0.05 + 60.0809 C3H10N+ 1 60.0808 1.26 + 72.0809 C4H10N+ 1 72.0808 2.33 + 74.0602 C3H8NO+ 1 74.06 2.57 + 84.0811 C5H10N+ 1 84.0808 4.35 + 86.0967 C5H12N+ 1 86.0964 3.73 + 90.0553 C3H8NO2+ 1 90.055 4.01 + 98.0968 C6H12N+ 1 98.0964 3.86 + 100.1125 C6H14N+ 1 100.1121 3.92 + 102.0918 C5H12NO+ 1 102.0913 4.72 + 116.1074 C6H14NO+ 1 116.107 3.65 + 129.0703 C10H9+ 1 129.0699 3.45 + 132.1024 C6H14NO2+ 1 132.1019 3.66 + 141.0704 C11H9+ 1 141.0699 3.65 + 143.0497 C10H7O+ 1 143.0491 4.19 + 145.0653 C10H9O+ 1 145.0648 3.5 + 153.0704 C12H9+ 1 153.0699 3.62 + 155.0861 C12H11+ 1 155.0855 3.75 + 157.0654 C11H9O+ 1 157.0648 3.64 + 165.0706 C13H9+ 1 165.0699 4.1 + 168.0575 C12H8O+ 1 168.057 3.44 + 171.0813 C12H11O+ 1 171.0804 4.83 + 183.0811 C13H11O+ 1 183.0804 3.59 + 187.1125 C13H15O+ 1 187.1117 4.29 + 200.1076 C13H14NO+ 1 200.107 2.86 + 218.1183 C13H16NO2+ 1 218.1176 3.56 + 225.1275 C16H17O+ 1 225.1274 0.67 + 242.1547 C16H20NO+ 1 242.1539 3.22 + 260.1654 C16H22NO2+ 1 260.1645 3.34 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 56.0495 38788.1 84 + 58.0651 59232.8 128 + 60.0809 3556.5 7 + 72.0809 99387.5 216 + 74.0602 95214.7 207 + 84.0811 1524.2 3 + 86.0967 30100.7 65 + 90.0553 1936.1 4 + 98.0968 133169.4 289 + 100.1125 7430 16 + 102.0918 857.3 1 + 116.1074 300590.6 653 + 129.0703 6573 14 + 132.1024 5753.3 12 + 141.0704 10899 23 + 143.0497 2024.2 4 + 145.0653 8413.9 18 + 153.0704 1604.6 3 + 155.0861 28130.3 61 + 157.0654 88508.6 192 + 165.0706 6491.6 14 + 168.0575 2361.9 5 + 171.0813 2730.2 5 + 183.0811 214744.7 467 + 187.1125 914 1 + 200.1076 1152.9 2 + 218.1183 45314.2 98 + 225.1275 1311 2 + 242.1547 3825.2 8 + 260.1654 459275 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA003913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA003913D9F1PH.txt new file mode 100644 index 00000000000..bf32126144d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA003913D9F1PH.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-UFZ-WANA003913D9F1PH +RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propranolol +CH$NAME: 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H21NO2 +CH$EXACT_MASS: 259.157228912 +CH$SMILES: CC(C)NCC(O)COC1=C2C=CC=CC2=CC=C1 +CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +CH$LINK: CAS 318-98-9 +CH$LINK: CHEBI 8499 +CH$LINK: KEGG C07407 +CH$LINK: PUBCHEM CID:4946 +CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4777 +CH$LINK: COMPTOX DTXSID6023525 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.042 min +MS$FOCUSED_ION: BASE_PEAK 116.9862 +MS$FOCUSED_ION: PRECURSOR_M/Z 260.1645 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 572954.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0aw9-7910000000-72578a03cb0ff84de3dc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.6 + 58.0649 C3H8N+ 1 58.0651 -4.16 + 60.0805 C3H10N+ 1 60.0808 -4.14 + 72.0806 C4H10N+ 1 72.0808 -1.8 + 74.0599 C3H8NO+ 1 74.06 -1.45 + 84.0807 C5H10N+ 1 84.0808 -1.18 + 86.0964 C5H12N+ 1 86.0964 -0.34 + 98.0964 C6H12N+ 1 98.0964 -0.18 + 100.1121 C6H14N+ 1 100.1121 -0.12 + 115.054 C9H7+ 1 115.0542 -2.27 + 116.1069 C6H14NO+ 1 116.107 -0.36 + 129.0698 C10H9+ 1 129.0699 -0.46 + 141.07 C11H9+ 1 141.0699 0.84 + 143.049 C10H7O+ 1 143.0491 -1.25 + 145.0648 C10H9O+ 1 145.0648 0.35 + 153.0699 C12H9+ 1 153.0699 -0.07 + 155.0855 C12H11+ 1 155.0855 -0.19 + 157.0648 C11H9O+ 1 157.0648 -0.24 + 165.0698 C13H9+ 1 165.0699 -0.24 + 168.0573 C12H8O+ 1 168.057 1.99 + 171.0809 C12H11O+ 1 171.0804 2.69 + 183.0804 C13H11O+ 1 183.0804 -0.08 + 218.1176 C13H16NO2+ 1 218.1176 0.13 + 260.1644 C16H22NO2+ 1 260.1645 -0.3 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 56.0492 968553.2 289 + 58.0649 982737.7 293 + 60.0805 49628.4 14 + 72.0806 1927935.8 576 + 74.0599 1884841.6 563 + 84.0807 75364.8 22 + 86.0964 190811.9 57 + 98.0964 1737556.1 519 + 100.1121 319594.4 95 + 115.054 20022.5 5 + 116.1069 3342419 999 + 129.0698 148005.5 44 + 141.07 183488.4 54 + 143.049 83848.2 25 + 145.0648 267021.7 79 + 153.0699 89396.9 26 + 155.0855 1006335.1 300 + 157.0648 1385835.2 414 + 165.0698 255612.5 76 + 168.0573 52384.3 15 + 171.0809 52698.6 15 + 183.0804 2509641.5 750 + 218.1176 226097.1 67 + 260.1644 1012084.1 302 +// diff --git a/UFZ/MSBNK-UFZ-WANA0039155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0039155BE0PH.txt new file mode 100644 index 00000000000..2e6fb567ed2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0039155BE0PH.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-UFZ-WANA0039155BE0PH +RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propranolol +CH$NAME: 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H21NO2 +CH$EXACT_MASS: 259.157228912 +CH$SMILES: CC(C)NCC(O)COC1=C2C=CC=CC2=CC=C1 +CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +CH$LINK: CAS 318-98-9 +CH$LINK: CHEBI 8499 +CH$LINK: KEGG C07407 +CH$LINK: PUBCHEM CID:4946 +CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4777 +CH$LINK: COMPTOX DTXSID6023525 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.042 min +MS$FOCUSED_ION: BASE_PEAK 116.9862 +MS$FOCUSED_ION: PRECURSOR_M/Z 260.1645 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 572954.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0ab9-7900000000-5cef2c8a1fa74bbd97df +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.19 + 58.0649 C3H8N+ 1 58.0651 -3.76 + 60.0806 C3H10N+ 1 60.0808 -3.06 + 72.0807 C4H10N+ 1 72.0808 -1.27 + 74.06 C3H8NO+ 1 74.06 -1.14 + 84.0808 C5H10N+ 1 84.0808 -0.27 + 86.0964 C5H12N+ 1 86.0964 0.01 + 98.0965 C6H12N+ 1 98.0964 0.36 + 100.1121 C6H14N+ 1 100.1121 0.03 + 115.0542 C9H7+ 1 115.0542 -0.35 + 116.107 C6H14NO+ 1 116.107 0.17 + 129.0699 C10H9+ 1 129.0699 0.25 + 141.0699 C11H9+ 1 141.0699 0.52 + 143.0491 C10H7O+ 1 143.0491 -0.39 + 145.0649 C10H9O+ 1 145.0648 0.77 + 153.0699 C12H9+ 1 153.0699 0.33 + 155.0856 C12H11+ 1 155.0855 0.4 + 157.0648 C11H9O+ 1 157.0648 0.24 + 165.07 C13H9+ 1 165.0699 0.5 + 168.0569 C12H8O+ 1 168.057 -0.28 + 171.0804 C12H11O+ 1 171.0804 -0.44 + 183.0805 C13H11O+ 1 183.0804 0.42 + 218.118 C13H16NO2+ 1 218.1176 1.81 + 260.1648 C16H22NO2+ 1 260.1645 1.22 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 56.0492 2238898 702 + 58.0649 1390322.1 436 + 60.0806 79094.4 24 + 72.0807 2895253 908 + 74.06 3184337.8 999 + 84.0808 191664.4 60 + 86.0964 135784.6 42 + 98.0965 1901570 596 + 100.1121 839835.4 263 + 115.0542 79773.3 25 + 116.107 3179351.8 997 + 129.0699 665969 208 + 141.0699 335253.2 105 + 143.0491 171960.6 53 + 145.0649 559371.6 175 + 153.0699 294195.8 92 + 155.0856 2675050.8 839 + 157.0648 2200767.8 690 + 165.07 688716 216 + 168.0569 172412.2 54 + 171.0804 109340.7 34 + 183.0805 2032234 637 + 218.118 41928.5 13 + 260.1648 145128.8 45 +// diff --git a/UFZ/MSBNK-UFZ-WANA0039213166PH.txt b/UFZ/MSBNK-UFZ-WANA0039213166PH.txt new file mode 100644 index 00000000000..d7e447d33ab --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0039213166PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA0039213166PH +RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propranolol +CH$NAME: 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H21NO2 +CH$EXACT_MASS: 259.157228912 +CH$SMILES: CC(C)NCC(O)COC1=C2C=CC=CC2=CC=C1 +CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +CH$LINK: CAS 318-98-9 +CH$LINK: CHEBI 8499 +CH$LINK: KEGG C07407 +CH$LINK: PUBCHEM CID:4946 +CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4777 +CH$LINK: COMPTOX DTXSID6023525 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.010 min +MS$FOCUSED_ION: BASE_PEAK 180.1752 +MS$FOCUSED_ION: PRECURSOR_M/Z 260.1645 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 106144.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0ab9-9500000000-b01762a0777e21485f83 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.08 + 58.0653 C3H8N+ 1 58.0651 2.26 + 72.081 C4H10N+ 1 72.0808 2.74 + 74.0603 C3H8NO+ 1 74.06 3.17 + 116.1075 C6H14NO+ 1 116.107 4.58 + 155.0862 C12H11+ 1 155.0855 4.65 + 157.0652 C11H9O+ 1 157.0648 2.59 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 56.0495 6614.6 766 + 58.0653 1220.1 141 + 72.081 4540 525 + 74.0603 8625.7 999 + 116.1075 3757.6 435 + 155.0862 5818.5 673 + 157.0652 2479 287 +// diff --git a/UFZ/MSBNK-UFZ-WANA0039237762PH.txt b/UFZ/MSBNK-UFZ-WANA0039237762PH.txt new file mode 100644 index 00000000000..e74affb347a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0039237762PH.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-UFZ-WANA0039237762PH +RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propranolol +CH$NAME: 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H21NO2 +CH$EXACT_MASS: 259.157228912 +CH$SMILES: CC(C)NCC(O)COC1=C2C=CC=CC2=CC=C1 +CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +CH$LINK: CAS 318-98-9 +CH$LINK: CHEBI 8499 +CH$LINK: KEGG C07407 +CH$LINK: PUBCHEM CID:4946 +CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4777 +CH$LINK: COMPTOX DTXSID6023525 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.010 min +MS$FOCUSED_ION: BASE_PEAK 180.1752 +MS$FOCUSED_ION: PRECURSOR_M/Z 260.1645 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 106144.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0ab9-7900000000-49ceedb847fbeca8f2db +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 -0.12 + 58.0651 C3H8N+ 1 58.0651 0.29 + 72.081 C4H10N+ 1 72.0808 2.63 + 74.0602 C3H8NO+ 1 74.06 2.75 + 77.0388 C6H5+ 1 77.0386 3.35 + 84.0811 C5H10N+ 1 84.0808 4.11 + 86.0969 C5H12N+ 1 86.0964 4.99 + 91.0546 C7H7+ 1 91.0542 4.63 + 98.0968 C6H12N+ 1 98.0964 4.11 + 100.1125 C6H14N+ 1 100.1121 3.94 + 115.0547 C9H7+ 1 115.0542 4.17 + 116.1074 C6H14NO+ 1 116.107 3.8 + 117.0703 C9H9+ 1 117.0699 3.71 + 127.0546 C10H7+ 1 127.0542 3.15 + 128.0626 C10H8+ 1 128.0621 4.2 + 129.0704 C10H9+ 1 129.0699 4.05 + 141.0705 C11H9+ 1 141.0699 4.12 + 143.0498 C10H7O+ 1 143.0491 4.43 + 144.0573 C10H8O+ 1 144.057 2.06 + 145.0654 C10H9O+ 1 145.0648 4.04 + 152.0621 C12H8+ 1 152.0621 0.45 + 153.0705 C12H9+ 1 153.0699 4.13 + 154.0782 C12H10+ 1 154.0777 3.1 + 155.0861 C12H11+ 1 155.0855 3.86 + 157.0654 C11H9O+ 1 157.0648 3.85 + 165.0705 C13H9+ 1 165.0699 3.7 + 168.0576 C12H8O+ 1 168.057 3.98 + 171.081 C12H11O+ 1 171.0804 3.12 + 183.0812 C13H11O+ 1 183.0804 4.1 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 56.0495 178764.8 999 + 58.0651 91636.5 512 + 72.081 138963.5 776 + 74.0602 165705.9 926 + 77.0388 2058.5 11 + 84.0811 18010.3 100 + 86.0969 1301.1 7 + 91.0546 2703.2 15 + 98.0968 35960.2 200 + 100.1125 68932.7 385 + 115.0547 35596.3 198 + 116.1074 51329.8 286 + 117.0703 10578.3 59 + 127.0546 3365.3 18 + 128.0626 21952.5 122 + 129.0704 129618.8 724 + 141.0705 18653.7 104 + 143.0498 7284.7 40 + 144.0573 3052.2 17 + 145.0654 40605.2 226 + 152.0621 1701.9 9 + 153.0705 57034.2 318 + 154.0782 20162.9 112 + 155.0861 163465.8 913 + 157.0654 77518.7 433 + 165.0705 58510.4 326 + 168.0576 17173 95 + 171.081 3661 20 + 183.0812 16095.6 89 +// diff --git a/UFZ/MSBNK-UFZ-WANA003925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA003925AF82PH.txt new file mode 100644 index 00000000000..910cb9482da --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA003925AF82PH.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-UFZ-WANA003925AF82PH +RECORD_TITLE: Propranolol; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propranolol +CH$NAME: 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H21NO2 +CH$EXACT_MASS: 259.157228912 +CH$SMILES: CC(C)NCC(O)COC1=C2C=CC=CC2=CC=C1 +CH$IUPAC: InChI=1S/C16H21NO2/c1-12(2)17-10-14(18)11-19-16-9-5-7-13-6-3-4-8-15(13)16/h3-9,12,14,17-18H,10-11H2,1-2H3 +CH$LINK: CAS 318-98-9 +CH$LINK: CHEBI 8499 +CH$LINK: KEGG C07407 +CH$LINK: PUBCHEM CID:4946 +CH$LINK: INCHIKEY AQHHHDLHHXJYJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4777 +CH$LINK: COMPTOX DTXSID6023525 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.010 min +MS$FOCUSED_ION: BASE_PEAK 180.1752 +MS$FOCUSED_ION: PRECURSOR_M/Z 260.1645 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 106144.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0adi-6900000000-d69e0ee46c1390cc8e2e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.27 + 58.0649 C3H8N+ 1 58.0651 -3.91 + 72.0807 C4H10N+ 1 72.0808 -1.28 + 74.06 C3H8NO+ 1 74.06 -0.95 + 77.0387 C6H5+ 1 77.0386 1.17 + 84.0808 C5H10N+ 1 84.0808 0.03 + 91.0541 C7H7+ 1 91.0542 -1.66 + 98.0964 C6H12N+ 1 98.0964 -0.25 + 100.1121 C6H14N+ 1 100.1121 0.13 + 115.0543 C9H7+ 1 115.0542 0.26 + 116.107 C6H14NO+ 1 116.107 0.31 + 117.0699 C9H9+ 1 117.0699 0.52 + 127.0544 C10H7+ 1 127.0542 1.41 + 128.0621 C10H8+ 1 128.0621 0.51 + 129.0699 C10H9+ 1 129.0699 0.27 + 141.0699 C11H9+ 1 141.0699 -0.1 + 143.049 C10H7O+ 1 143.0491 -0.69 + 144.0567 C10H8O+ 1 144.057 -1.86 + 145.0649 C10H9O+ 1 145.0648 0.47 + 152.0622 C12H8+ 1 152.0621 0.95 + 153.0699 C12H9+ 1 153.0699 0.44 + 154.0778 C12H10+ 1 154.0777 0.62 + 155.0856 C12H11+ 1 155.0855 0.22 + 157.0648 C11H9O+ 1 157.0648 -0.23 + 165.0699 C13H9+ 1 165.0699 0.28 + 168.0571 C12H8O+ 1 168.057 0.89 + 181.0649 C13H9O+ 1 181.0648 0.76 + 183.0806 C13H11O+ 1 183.0804 0.85 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 56.0492 1257151.9 999 + 58.0649 555022.4 441 + 72.0807 651760.2 517 + 74.06 803777.8 638 + 77.0387 20737.3 16 + 84.0808 90684.8 72 + 91.0541 23977.6 19 + 98.0964 95101.2 75 + 100.1121 361369.6 287 + 115.0543 358084.4 284 + 116.107 128225.4 101 + 117.0699 109988.6 87 + 127.0544 54453.3 43 + 128.0621 366921.8 291 + 129.0699 927955.6 737 + 141.0699 113819.3 90 + 143.049 21342.4 16 + 144.0567 32283.7 25 + 145.0649 246796.8 196 + 152.0622 26971.4 21 + 153.0699 431823.5 343 + 154.0778 175421.1 139 + 155.0856 659101.5 523 + 157.0648 276137.8 219 + 165.0699 361518.2 287 + 168.0571 120555.2 95 + 181.0649 21458.3 17 + 183.0806 19150.5 15 +// diff --git a/UFZ/MSBNK-UFZ-WANA004001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA004001AD6CPH.txt new file mode 100644 index 00000000000..2aa2e6ddfef --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA004001AD6CPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA004001AD6CPH +RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Verapamil +CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H38N2O4 +CH$EXACT_MASS: 454.283157696 +CH$SMILES: COC1=CC=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1OC +CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +CH$LINK: CAS 52-53-9 +CH$LINK: CHEBI 9948 +CH$LINK: KEGG C07188 +CH$LINK: PUBCHEM CID:2520 +CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2425 +CH$LINK: COMPTOX DTXSID9041152 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-470 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.685 min +MS$FOCUSED_ION: BASE_PEAK 455.2916 +MS$FOCUSED_ION: PRECURSOR_M/Z 455.2904 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25343650 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0000900000-ee1a92b4d143e890a340 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 150.0675 C9H10O2+ 1 150.0675 -0.06 + 165.0913 C10H13O2+ 1 165.091 1.66 + 455.2905 C27H39N2O4+ 1 455.2904 0.07 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 150.0675 9744.2 5 + 165.0913 17829.3 9 + 455.2905 1874657.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA004003B085PH.txt b/UFZ/MSBNK-UFZ-WANA004003B085PH.txt new file mode 100644 index 00000000000..fb65bac3d9c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA004003B085PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA004003B085PH +RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Verapamil +CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H38N2O4 +CH$EXACT_MASS: 454.283157696 +CH$SMILES: COC1=CC=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1OC +CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +CH$LINK: CAS 52-53-9 +CH$LINK: CHEBI 9948 +CH$LINK: KEGG C07188 +CH$LINK: PUBCHEM CID:2520 +CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2425 +CH$LINK: COMPTOX DTXSID9041152 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-470 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.685 min +MS$FOCUSED_ION: BASE_PEAK 455.2916 +MS$FOCUSED_ION: PRECURSOR_M/Z 455.2904 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25343650 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0100900000-2a93dd448c4c31d17a6f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 150.0678 C9H10O2+ 1 150.0675 1.57 + 165.0911 C10H13O2+ 1 165.091 0.37 + 166.0948 C5H14N2O4+ 1 166.0948 -0.12 + 303.2064 C18H27N2O2+ 1 303.2067 -0.95 + 455.2904 C27H39N2O4+ 1 455.2904 -0.13 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 150.0678 10404.6 8 + 165.0911 212287.4 170 + 166.0948 16313.1 13 + 303.2064 35697.5 28 + 455.2904 1240513 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA004005070APH.txt b/UFZ/MSBNK-UFZ-WANA004005070APH.txt new file mode 100644 index 00000000000..2de9f5938e5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA004005070APH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA004005070APH +RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Verapamil +CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H38N2O4 +CH$EXACT_MASS: 454.283157696 +CH$SMILES: COC1=CC=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1OC +CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +CH$LINK: CAS 52-53-9 +CH$LINK: CHEBI 9948 +CH$LINK: KEGG C07188 +CH$LINK: PUBCHEM CID:2520 +CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2425 +CH$LINK: COMPTOX DTXSID9041152 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-470 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.685 min +MS$FOCUSED_ION: BASE_PEAK 455.2916 +MS$FOCUSED_ION: PRECURSOR_M/Z 455.2904 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25343650 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0901100000-dec6412e22f740e5be2a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 150.0676 C9H10O2+ 1 150.0675 0.25 + 151.0747 C9H11O2+ 1 151.0754 -4.42 + 165.0911 C10H13O2+ 1 165.091 0.65 + 166.0943 C5H14N2O4+ 1 166.0948 -2.97 + 260.1646 C16H22NO2+ 1 260.1645 0.42 + 261.1604 C15H21N2O2+ 1 261.1598 2.48 + 264.1955 C16H26NO2+ 1 264.1958 -1.05 + 303.2069 C18H27N2O2+ 1 303.2067 0.56 + 455.2905 C27H39N2O4+ 1 455.2904 0.14 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 150.0676 27931.1 15 + 151.0747 3640.7 2 + 165.0911 1794397.9 999 + 166.0943 159930.8 89 + 260.1646 36416 20 + 261.1604 12572.7 6 + 264.1955 5521.9 3 + 303.2069 366442 204 + 455.2905 336681.7 187 +// diff --git a/UFZ/MSBNK-UFZ-WANA004011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA004011C9CFPH.txt new file mode 100644 index 00000000000..496b07e6981 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA004011C9CFPH.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-UFZ-WANA004011C9CFPH +RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Verapamil +CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H38N2O4 +CH$EXACT_MASS: 454.283157696 +CH$SMILES: COC1=CC=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1OC +CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +CH$LINK: CAS 52-53-9 +CH$LINK: CHEBI 9948 +CH$LINK: KEGG C07188 +CH$LINK: PUBCHEM CID:2520 +CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2425 +CH$LINK: COMPTOX DTXSID9041152 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-470 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.741 min +MS$FOCUSED_ION: BASE_PEAK 278.1915 +MS$FOCUSED_ION: PRECURSOR_M/Z 455.2904 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7013928.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0901000000-52eab470dee5b79fa3f5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.065 C3H8N+ 1 58.0651 -2.71 + 86.0965 C5H12N+ 1 86.0964 1.08 + 96.0808 C6H10N+ 1 96.0808 0 + 105.07 C8H9+ 1 105.0699 1.24 + 122.0966 C8H12N+ 1 122.0964 1.76 + 133.065 C9H9O+ 1 133.0648 1.35 + 134.0728 C9H10O+ 1 134.0726 1.46 + 135.0807 C9H11O+ 1 135.0804 1.67 + 139.0758 C8H11O2+ 1 139.0754 2.87 + 150.0678 C9H10O2+ 1 150.0675 1.5 + 151.0711 C4H11N2O4+ 1 151.0713 -1.48 + 151.0755 C9H11O2+ 1 151.0754 1.18 + 158.2962 C10H38+ 1 158.2968 -4.04 + 164.0835 C10H12O2+ 1 164.0832 1.64 + 165.0912 C10H13O2+ 1 165.091 1.26 + 166.0944 C5H14N2O4+ 1 166.0948 -2.55 + 177.0913 C11H13O2+ 1 177.091 1.48 + 194.1177 C11H16NO2+ 1 194.1176 0.9 + 218.1179 C13H16NO2+ 1 218.1176 1.53 + 233.1538 C15H21O2+ 1 233.1536 0.68 + 243.1383 C16H19O2+ 1 243.138 1.61 + 245.1414 C15H19NO2+ 1 245.141 1.5 + 260.1649 C16H22NO2+ 1 260.1645 1.46 + 261.1602 C15H21N2O2+ 1 261.1598 1.65 + 264.1962 C16H26NO2+ 1 264.1958 1.46 + 303.2071 C18H27N2O2+ 1 303.2067 1.3 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 58.065 18640.6 6 + 86.0965 5788.8 1 + 96.0808 5836.7 1 + 105.07 9195.1 3 + 122.0966 7754.2 2 + 133.065 10786.1 3 + 134.0728 3234.4 1 + 135.0807 8265.5 2 + 139.0758 3426.8 1 + 150.0678 165587.8 56 + 151.0711 10375.1 3 + 151.0755 28637.1 9 + 158.2962 3499.6 1 + 164.0835 3608.3 1 + 165.0912 2943113.2 999 + 166.0944 265778.8 90 + 177.0913 20575 6 + 194.1177 4273.4 1 + 218.1179 7628.3 2 + 233.1538 5921.3 2 + 243.1383 7303.6 2 + 245.1414 4635.6 1 + 260.1649 135242.2 45 + 261.1602 52181 17 + 264.1962 4368.1 1 + 303.2071 515027.9 174 +// diff --git a/UFZ/MSBNK-UFZ-WANA004013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA004013D9F1PH.txt new file mode 100644 index 00000000000..8873683fbbc --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA004013D9F1PH.txt @@ -0,0 +1,136 @@ +ACCESSION: MSBNK-UFZ-WANA004013D9F1PH +RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Verapamil +CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H38N2O4 +CH$EXACT_MASS: 454.283157696 +CH$SMILES: COC1=CC=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1OC +CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +CH$LINK: CAS 52-53-9 +CH$LINK: CHEBI 9948 +CH$LINK: KEGG C07188 +CH$LINK: PUBCHEM CID:2520 +CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2425 +CH$LINK: COMPTOX DTXSID9041152 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-470 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.741 min +MS$FOCUSED_ION: BASE_PEAK 278.1915 +MS$FOCUSED_ION: PRECURSOR_M/Z 455.2904 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7013928.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-3756b97b313d7d1588a6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.065 C3H8N+ 1 58.0651 -1.66 + 79.0543 C6H7+ 1 79.0542 0.65 + 84.0811 C5H10N+ 1 84.0808 3.36 + 86.0966 C5H12N+ 1 86.0964 2.41 + 96.081 C6H10N+ 1 96.0808 2.22 + 103.0544 C8H7+ 1 103.0542 1.72 + 105.0701 C8H9+ 1 105.0699 2.19 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194.1185 C11H16NO2+ 1 194.1176 4.75 + 203.0938 C12H13NO2+ 1 203.0941 -1.31 + 217.1102 C13H15NO2+ 1 217.1097 2.37 + 218.1181 C13H16NO2+ 1 218.1176 2.51 + 233.1545 C15H21O2+ 1 233.1536 4.02 + 243.1381 C16H19O2+ 1 243.138 0.48 + 245.1413 C15H19NO2+ 1 245.141 1.13 + 260.1651 C16H22NO2+ 1 260.1645 2.28 + 261.1605 C15H21N2O2+ 1 261.1598 2.93 + 303.2074 C18H27N2O2+ 1 303.2067 2.3 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 58.065 26373.9 23 + 79.0543 2789 2 + 84.0811 2738.1 2 + 86.0966 4737.2 4 + 96.081 7605.4 6 + 103.0544 3762.5 3 + 105.0701 33232 28 + 110.0968 2935.4 2 + 118.0414 2327.6 2 + 120.0571 3947 3 + 121.0649 3001 2 + 122.0967 13407.3 11 + 123.0799 1286.6 1 + 133.0651 30576.1 26 + 134.0729 17680.5 15 + 135.0445 3966.9 3 + 135.0807 21861.5 19 + 136.052 3321.1 2 + 137.0601 2870.6 2 + 137.0965 2264.1 1 + 138.0676 2966.5 2 + 139.0758 7203.8 6 + 149.0597 1790.8 1 + 150.0679 223495.9 195 + 151.0753 37377.3 32 + 152.0832 4960.2 4 + 164.0838 3299 2 + 165.0913 1144890.9 999 + 166.0945 65601 57 + 175.076 1398.2 1 + 177.0913 27649.5 24 + 178.0947 2211.8 1 + 179.107 2051.7 1 + 186.0921 1503.4 1 + 191.1067 2951.5 2 + 194.1185 2290.4 1 + 203.0938 1523.5 1 + 217.1102 3560.1 3 + 218.1181 17705.7 15 + 233.1545 3504.2 3 + 243.1381 6261.3 5 + 245.1413 5510 4 + 260.1651 73313.8 63 + 261.1605 26233.4 22 + 303.2074 83031.4 72 +// diff --git a/UFZ/MSBNK-UFZ-WANA0040155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0040155BE0PH.txt new file mode 100644 index 00000000000..47849695a31 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0040155BE0PH.txt @@ -0,0 +1,136 @@ +ACCESSION: MSBNK-UFZ-WANA0040155BE0PH +RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Verapamil +CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H38N2O4 +CH$EXACT_MASS: 454.283157696 +CH$SMILES: COC1=CC=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1OC +CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +CH$LINK: CAS 52-53-9 +CH$LINK: CHEBI 9948 +CH$LINK: KEGG C07188 +CH$LINK: PUBCHEM CID:2520 +CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2425 +CH$LINK: COMPTOX DTXSID9041152 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: 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C11H16NO2+ 1 194.1176 2.63 + 202.0869 C12H12NO2+ 1 202.0863 3.13 + 203.0946 C12H13NO2+ 1 203.0941 2.68 + 217.1107 C13H15NO2+ 1 217.1097 4.27 + 218.1183 C13H16NO2+ 1 218.1176 3.28 + 243.1389 C16H19O2+ 1 243.138 4 + 245.1417 C15H19NO2+ 1 245.141 2.68 + 260.1651 C16H22NO2+ 1 260.1645 2.28 + 261.1604 C15H21N2O2+ 1 261.1598 2.46 + 303.2078 C18H27N2O2+ 1 303.2067 3.61 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 58.0651 24865.2 42 + 79.0544 9972.7 17 + 84.0809 5111.9 8 + 86.0967 4907.4 8 + 96.0811 8301.6 14 + 103.0546 11549.1 19 + 105.0702 75141.4 128 + 110.0967 2063.3 3 + 118.0418 7172.7 12 + 120.0574 9409.4 16 + 121.0652 14143.5 24 + 122.0968 10536.7 18 + 123.081 1349.2 2 + 131.0497 2679.2 4 + 133.0652 53371.2 91 + 134.0731 39254.5 67 + 135.0445 15331.3 26 + 135.0809 27778.5 47 + 136.0523 4446 7 + 137.0603 5673.1 9 + 137.096 1854.2 3 + 138.068 5633.2 9 + 139.0759 5423 9 + 146.0732 1885.2 3 + 149.0603 4540.7 7 + 150.068 270247.3 462 + 151.0758 38569.3 66 + 152.0838 5477.4 9 + 164.0838 3797.5 6 + 165.0915 583114.2 999 + 166.0949 3407.7 5 + 177.0915 25540 43 + 179.1067 2001.5 3 + 186.0917 1933.7 3 + 191.1075 4997.9 8 + 194.1181 2035.4 3 + 202.0869 2480.6 4 + 203.0946 2621.6 4 + 217.1107 5095 8 + 218.1183 16747.1 28 + 243.1389 2977.8 5 + 245.1417 3677.8 6 + 260.1651 21259.5 36 + 261.1604 10613.4 18 + 303.2078 9674.3 16 +// diff --git a/UFZ/MSBNK-UFZ-WANA0040213166PH.txt b/UFZ/MSBNK-UFZ-WANA0040213166PH.txt new file mode 100644 index 00000000000..464b0364219 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0040213166PH.txt @@ -0,0 +1,188 @@ +ACCESSION: MSBNK-UFZ-WANA0040213166PH +RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Verapamil +CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H38N2O4 +CH$EXACT_MASS: 454.283157696 +CH$SMILES: COC1=CC=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1OC +CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +CH$LINK: CAS 52-53-9 +CH$LINK: CHEBI 9948 +CH$LINK: KEGG C07188 +CH$LINK: PUBCHEM CID:2520 +CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2425 +CH$LINK: COMPTOX DTXSID9041152 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-470 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.741 min +MS$FOCUSED_ION: BASE_PEAK 278.1915 +MS$FOCUSED_ION: PRECURSOR_M/Z 455.2904 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9106437 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0uxr-0900000000-357511bf771c6ab8a798 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0334 C3H5O+ 1 57.0335 -2.32 + 58.065 C3H8N+ 1 58.0651 -2.34 + 77.0387 C6H5+ 1 77.0386 1.67 + 79.0543 C6H7+ 1 79.0542 0.8 + 80.0498 C5H6N+ 1 80.0495 3.99 + 80.0577 CH8N2O2+ 1 80.058 -4.69 + 84.0809 C5H10N+ 1 84.0808 1.03 + 86.0965 C5H12N+ 1 86.0964 0.38 + 90.0465 C7H6+ 1 90.0464 1.13 + 91.0544 C7H7+ 1 91.0542 1.44 + 92.0622 C7H8+ 1 92.0621 1.91 + 93.0699 C7H9+ 1 93.0699 0.49 + 94.0654 C6H8N+ 1 94.0651 3.02 + 95.0856 C7H11+ 1 95.0855 1.19 + 96.0809 C6H10N+ 1 96.0808 1.67 + 103.0544 C8H7+ 1 103.0542 1.55 + 104.0579 C3H8N2O2+ 1 104.058 -1.08 + 104.0622 C8H8+ 1 104.0621 1.24 + 105.0701 C8H9+ 1 105.0699 1.74 + 106.0734 C3H10N2O2+ 1 106.0737 -2.94 + 107.0493 C7H7O+ 1 107.0491 1.21 + 108.0571 C7H8O+ 1 108.057 1.48 + 109.065 C7H9O+ 1 109.0648 1.6 + 115.0542 C9H7+ 1 115.0542 0.19 + 117.07 C9H9+ 1 117.0699 1.24 + 118.0415 C8H6O+ 1 118.0413 1.49 + 119.0493 C8H7O+ 1 119.0491 1.6 + 120.0572 C8H8O+ 1 120.057 1.65 + 121.065 C8H9O+ 1 121.0648 1.38 + 122.0684 C3H10N2O3+ 1 122.0686 -1.67 + 122.0728 C8H10O+ 1 122.0726 1.12 + 122.0965 C8H12N+ 1 122.0964 0.7 + 123.0806 C8H11O+ 1 123.0804 1.67 + 124.0519 C7H8O2+ 1 124.0519 0.37 + 131.0493 C9H7O+ 1 131.0491 1.38 + 132.0573 C9H8O+ 1 132.057 2.42 + 133.065 C9H9O+ 1 133.0648 1.83 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188.0706 0.43 + 191.1071 C12H15O2+ 1 191.1067 2.49 + 202.0867 C12H12NO2+ 1 202.0863 2.36 + 203.0947 C12H13NO2+ 1 203.0941 3.03 + 218.118 C13H16NO2+ 1 218.1176 1.95 + 245.142 C15H19NO2+ 1 245.141 3.8 + 260.1645 C16H22NO2+ 1 260.1645 0.05 +PK$NUM_PEAK: 71 +PK$PEAK: m/z int. rel.int. + 57.0334 3952.7 3 + 58.065 95806 90 + 77.0387 8653.7 8 + 79.0543 94467.5 89 + 80.0498 3308.5 3 + 80.0577 3745.5 3 + 84.0809 28061.6 26 + 86.0965 13585.4 12 + 90.0465 4529.6 4 + 91.0544 35785.6 33 + 92.0622 4261.4 4 + 93.0699 3792.7 3 + 94.0654 8625.6 8 + 95.0856 8124 7 + 96.0809 19605.3 18 + 103.0544 109124.3 102 + 104.0579 3919.1 3 + 104.0622 23079.6 21 + 105.0701 386889.7 365 + 106.0734 22469.8 21 + 107.0493 56330.7 53 + 108.0571 6397.8 6 + 109.065 9066.4 8 + 115.0542 4961.2 4 + 117.07 6928 6 + 118.0415 56271.4 53 + 119.0493 41497.5 39 + 120.0572 55279.9 52 + 121.065 114873.2 108 + 122.0684 6241.9 5 + 122.0728 44246.2 41 + 122.0965 27008.7 25 + 123.0806 7564.6 7 + 124.0519 13164.1 12 + 131.0493 20498.4 19 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MSBNK-UFZ-WANA0040237762PH +RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Verapamil +CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H38N2O4 +CH$EXACT_MASS: 454.283157696 +CH$SMILES: COC1=CC=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1OC +CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +CH$LINK: CAS 52-53-9 +CH$LINK: CHEBI 9948 +CH$LINK: KEGG C07188 +CH$LINK: PUBCHEM CID:2520 +CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2425 +CH$LINK: COMPTOX DTXSID9041152 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-470 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.741 min +MS$FOCUSED_ION: BASE_PEAK 278.1915 +MS$FOCUSED_ION: PRECURSOR_M/Z 455.2904 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9106437 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-1900000000-9783402f815025129656 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0332 C3H5O+ 1 57.0335 -4.53 + 58.065 C3H8N+ 1 58.0651 -1.75 + 77.0387 C6H5+ 1 77.0386 1.47 + 78.0466 C6H6+ 1 78.0464 2.75 + 79.0543 C6H7+ 1 79.0542 1.38 + 80.0495 C5H6N+ 1 80.0495 0.75 + 80.0577 CH8N2O2+ 1 80.058 -3.83 + 81.0698 C6H9+ 1 81.0699 -0.69 + 84.081 C5H10N+ 1 84.0808 2.39 + 86.0966 C5H12N+ 1 86.0964 1.98 + 90.0465 C7H6+ 1 90.0464 1.13 + 91.0544 C7H7+ 1 91.0542 2.36 + 92.0622 C7H8+ 1 92.0621 1.58 + 93.0701 C7H9+ 1 93.0699 2.54 + 94.0415 C6H6O+ 1 94.0413 1.7 + 94.0651 C6H8N+ 1 94.0651 0.18 + 95.0494 C6H7O+ 1 95.0491 2.4 + 95.0857 C7H11+ 1 95.0855 2.07 + 96.081 C6H10N+ 1 96.0808 2.06 + 102.0465 C8H6+ 1 102.0464 1.05 + 103.0544 C8H7+ 1 103.0542 2.14 + 104.0577 C3H8N2O2+ 1 104.058 -2.99 + 104.0623 C8H8+ 1 104.0621 2.49 + 105.0449 C6H5N2+ 1 105.0447 2.01 + 105.0701 C8H9+ 1 105.0699 2.17 + 106.0735 C3H10N2O2+ 1 106.0737 -2.08 + 107.0493 C7H7O+ 1 107.0491 1.78 + 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81.0698 1980.1 5 + 84.081 13723.5 40 + 86.0966 7019.4 20 + 90.0465 4832.9 14 + 91.0544 25478.7 75 + 92.0622 4879.6 14 + 93.0701 7391.4 21 + 94.0415 2700.9 7 + 94.0651 3973.6 11 + 95.0494 3815.2 11 + 95.0857 3284.8 9 + 96.081 4221.5 12 + 102.0465 1168.5 3 + 103.0544 74641.8 220 + 104.0577 4096.5 12 + 104.0623 17240.4 51 + 105.0449 9507.9 28 + 105.0701 154286.3 456 + 106.0735 9656.5 28 + 107.0493 49464.5 146 + 108.0572 4435.9 13 + 109.0651 6320.6 18 + 115.0543 2338.1 6 + 117.07 2697.2 7 + 118.0416 35679 105 + 119.0494 36096.8 106 + 120.0572 40044.4 118 + 121.065 79509.5 235 + 122.0685 5449.2 16 + 122.0728 24764.4 73 + 122.0966 4452.6 13 + 123.0445 3676.1 10 + 123.0807 3559.7 10 + 124.0521 5704.8 16 + 131.0494 15966.6 47 + 132.0572 7313.7 21 + 133.0651 78403 232 + 133.0764 8298.4 24 + 134.0729 147923.7 437 + 135.0443 112286.9 332 + 135.0805 31704.6 93 + 136.0517 9613.1 28 + 136.0838 2783.3 8 + 137.0599 16953.8 50 + 137.0967 2327.2 6 + 138.0678 13190.7 39 + 139.0756 4433.4 13 + 146.0606 1656 4 + 146.0729 9474.8 28 + 149.0601 23410.1 69 + 150.0678 337432.7 999 + 151.0749 54735.1 162 + 152.083 9984.6 29 + 159.0803 1933.5 5 + 160.0757 1775.5 5 + 160.0885 3094 9 + 162.0681 2019.5 5 + 164.084 3508 10 + 165.0913 185006.4 547 + 166.0947 18539.3 54 + 172.0757 3413.2 10 + 174.0919 3110.2 9 + 176.071 9107.6 26 + 177.0913 13322.6 39 + 186.0917 1773.7 5 + 187.0994 5393 15 + 188.0707 2125.9 6 + 191.107 6181.8 18 + 202.0869 6699.3 19 + 203.0947 4251 12 + 218.1179 4146.8 12 +// diff --git a/UFZ/MSBNK-UFZ-WANA004025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA004025AF82PH.txt new file mode 100644 index 00000000000..4ef67cf745c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA004025AF82PH.txt @@ -0,0 +1,170 @@ +ACCESSION: MSBNK-UFZ-WANA004025AF82PH +RECORD_TITLE: Verapamil; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Verapamil +CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H38N2O4 +CH$EXACT_MASS: 454.283157696 +CH$SMILES: COC1=CC=C(CCN(C)CCCC(C#N)(C(C)C)C2=CC(OC)=C(OC)C=C2)C=C1OC +CH$IUPAC: InChI=1S/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3 +CH$LINK: CAS 52-53-9 +CH$LINK: CHEBI 9948 +CH$LINK: KEGG C07188 +CH$LINK: PUBCHEM CID:2520 +CH$LINK: INCHIKEY SGTNSNPWRIOYBX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2425 +CH$LINK: COMPTOX DTXSID9041152 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-470 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.741 min +MS$FOCUSED_ION: BASE_PEAK 278.1915 +MS$FOCUSED_ION: PRECURSOR_M/Z 455.2904 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9106437 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0zfr-1900000000-3ce83ce9c6accbaaa7f6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.7 + 77.0387 C6H5+ 1 77.0386 2.16 + 78.0465 C6H6+ 1 78.0464 1.38 + 79.0544 C6H7+ 1 79.0542 2.44 + 81.07 C6H9+ 1 81.0699 1.76 + 84.0811 C5H10N+ 1 84.0808 3.39 + 86.0967 C5H12N+ 1 86.0964 3.31 + 90.0467 C7H6+ 1 90.0464 3.5 + 91.0545 C7H7+ 1 91.0542 3.03 + 92.0623 C7H8+ 1 92.0621 2.33 + 93.0702 C7H9+ 1 93.0699 3.36 + 94.0416 C6H6O+ 1 94.0413 3.41 + 95.0495 C6H7O+ 1 95.0491 4.25 + 102.0468 C8H6+ 1 102.0464 3.89 + 103.0546 C8H7+ 1 103.0542 3.18 + 104.0624 C8H8+ 1 104.0621 3.37 + 105.0451 C6H5N2+ 1 105.0447 3.32 + 105.0702 C8H9+ 1 105.0699 3.26 + 107.0495 C7H7O+ 1 107.0491 2.92 + 108.0574 C7H8O+ 1 108.057 3.6 + 109.0652 C7H9O+ 1 109.0648 3.35 + 115.0543 C9H7+ 1 115.0542 0.92 + 117.0704 C9H9+ 1 117.0699 4.3 + 118.0417 C8H6O+ 1 118.0413 3.43 + 119.0495 C8H7O+ 1 119.0491 3.33 + 120.0574 C8H8O+ 1 120.057 3.37 + 121.0651 C8H9O+ 1 121.0648 2.9 + 122.073 C8H10O+ 1 122.0726 2.75 + 122.0968 C8H12N+ 1 122.0964 2.76 + 123.0444 C7H7O2+ 1 123.0441 3.17 + 123.0806 C8H11O+ 1 123.0804 1.67 + 124.0522 C7H8O2+ 1 124.0519 2.58 + 131.0495 C9H7O+ 1 131.0491 3.01 + 132.0574 C9H8O+ 1 132.057 3.34 + 133.0653 C9H9O+ 1 133.0648 3.55 + 134.0731 C9H10O+ 1 134.0726 3.3 + 135.0445 C8H7O2+ 1 135.0441 3 + 135.0808 C9H11O+ 1 135.0804 2.38 + 136.0522 C8H8O2+ 1 136.0519 2.2 + 137.0601 C8H9O2+ 1 137.0597 3.18 + 138.068 C8H10O2+ 1 138.0675 3.04 + 139.0756 C8H11O2+ 1 139.0754 1.59 + 146.0603 C9H8NO+ 1 146.06 1.53 + 146.0731 C10H10O+ 1 146.0726 3.6 + 149.0602 C9H9O2+ 1 149.0597 3.58 + 150.068 C9H10O2+ 1 150.0675 3.04 + 151.0757 C9H11O2+ 1 151.0754 2.31 + 152.0835 C9H12O2+ 1 152.0832 1.78 + 158.2718 C8H34N2+ 1 158.2717 0.93 + 159.0812 C11H11O+ 1 159.0804 4.46 + 160.0759 C10H10NO+ 1 160.0757 1.31 + 160.0886 C11H12O+ 1 160.0883 1.86 + 162.0683 C10H10O2+ 1 162.0675 4.82 + 164.0839 C10H12O2+ 1 164.0832 4.58 + 165.0915 C10H13O2+ 1 165.091 3.08 + 172.076 C11H10NO+ 1 172.0757 1.97 + 174.0922 C11H12NO+ 1 174.0913 4.75 + 176.0711 C10H10NO2+ 1 176.0706 2.85 + 177.0917 C11H13O2+ 1 177.091 3.84 + 187.0995 C12H13NO+ 1 187.0992 1.93 + 188.0713 C11H10NO2+ 1 188.0706 3.59 + 191.1074 C12H15O2+ 1 191.1067 3.93 +PK$NUM_PEAK: 62 +PK$PEAK: m/z int. rel.int. + 58.0651 19135 146 + 77.0387 10156.6 77 + 78.0465 4338.5 33 + 79.0544 63661.6 487 + 81.07 1722 13 + 84.0811 10168.3 77 + 86.0967 2584.6 19 + 90.0467 5418.1 41 + 91.0545 31334.7 240 + 92.0623 5995.8 45 + 93.0702 8488.6 65 + 94.0416 2207.2 16 + 95.0495 4342.7 33 + 102.0468 2817.5 21 + 103.0546 58141 445 + 104.0624 19753.5 151 + 105.0451 14698.7 112 + 105.0702 79642.5 610 + 107.0495 54358.6 416 + 108.0574 3015.8 23 + 109.0652 4640.4 35 + 115.0543 1954.6 14 + 117.0704 1811.9 13 + 118.0417 26761.9 204 + 119.0495 33990.6 260 + 120.0574 29224.8 223 + 121.0651 67602.5 517 + 122.073 16888.5 129 + 122.0968 1401.6 10 + 123.0444 3026.7 23 + 123.0806 1545.2 11 + 124.0522 4205.8 32 + 131.0495 13726.7 105 + 132.0574 3464.8 26 + 133.0653 33027.6 252 + 134.0731 88394.4 677 + 135.0445 91208.3 698 + 135.0808 9744.6 74 + 136.0522 5458.4 41 + 137.0601 9204.4 70 + 138.068 7276.3 55 + 139.0756 2053.5 15 + 146.0603 1800.2 13 + 146.0731 5881.9 45 + 149.0602 17319.9 132 + 150.068 130427.4 999 + 151.0757 21328.4 163 + 152.0835 2890.7 22 + 158.2718 2105.6 16 + 159.0812 1365.3 10 + 160.0759 1353.9 10 + 160.0886 2038.7 15 + 162.0683 1351.3 10 + 164.0839 1435.9 10 + 165.0915 39331.3 301 + 172.076 3337.2 25 + 174.0922 2309.8 17 + 176.0711 4416.9 33 + 177.0917 4037.9 30 + 187.0995 1841.1 14 + 188.0713 2488.1 19 + 191.1074 1888.1 14 +// diff --git a/UFZ/MSBNK-UFZ-WANA004301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA004301AD6CPH.txt new file mode 100644 index 00000000000..0b16a9f052f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA004301AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA004301AD6CPH +RECORD_TITLE: Myclobutanil; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Myclobutanil +CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H17ClN4 +CH$EXACT_MASS: 288.114174224 +CH$SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +CH$LINK: CAS 1993-05-1 +CH$LINK: CHEBI 83729 +CH$LINK: KEGG C18477 +CH$LINK: PUBCHEM CID:6336 +CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6096 +CH$LINK: COMPTOX DTXSID8024315 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.366 min +MS$FOCUSED_ION: BASE_PEAK 289.1224 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.1215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15709582 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0090000000-dd25d9f446649bfd3493 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0397 C2H4N3+ 1 70.04 -3.26 + 289.1214 C15H18ClN4+ 1 289.1215 -0.22 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 70.0397 33579.9 9 + 289.1214 3420732 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA004303B085PH.txt b/UFZ/MSBNK-UFZ-WANA004303B085PH.txt new file mode 100644 index 00000000000..b834ed568c1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA004303B085PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA004303B085PH +RECORD_TITLE: Myclobutanil; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Myclobutanil +CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H17ClN4 +CH$EXACT_MASS: 288.114174224 +CH$SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +CH$LINK: CAS 1993-05-1 +CH$LINK: CHEBI 83729 +CH$LINK: KEGG C18477 +CH$LINK: PUBCHEM CID:6336 +CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6096 +CH$LINK: COMPTOX DTXSID8024315 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.366 min +MS$FOCUSED_ION: BASE_PEAK 289.1224 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.1215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15709582 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-1090000000-cad3d58e3693cfa16352 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0397 C2H4N3+ 1 70.04 -3.59 + 125.0153 C7H6Cl+ 1 125.0153 0.69 + 220.0883 C13H15ClN+ 1 220.0888 -2.08 + 289.1213 C15H18ClN4+ 1 289.1215 -0.64 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 70.0397 873829.2 191 + 125.0153 25201.7 5 + 220.0883 54456.9 11 + 289.1213 4568943 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA004305070APH.txt b/UFZ/MSBNK-UFZ-WANA004305070APH.txt new file mode 100644 index 00000000000..ee84d40c532 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA004305070APH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA004305070APH +RECORD_TITLE: Myclobutanil; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Myclobutanil +CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H17ClN4 +CH$EXACT_MASS: 288.114174224 +CH$SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +CH$LINK: CAS 1993-05-1 +CH$LINK: CHEBI 83729 +CH$LINK: KEGG C18477 +CH$LINK: PUBCHEM CID:6336 +CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6096 +CH$LINK: COMPTOX DTXSID8024315 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.366 min +MS$FOCUSED_ION: BASE_PEAK 289.1224 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.1215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15709582 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dr-9160000000-8061a40cbb6241d53f1c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0397 C2H4N3+ 1 70.04 -3.7 + 125.0152 C7H6Cl+ 1 125.0153 -0.83 + 151.0308 C9H8Cl+ 1 151.0309 -0.76 + 166.0417 C9H9ClN+ 1 166.0418 -0.7 + 178.0415 C10H9ClN+ 1 178.0418 -1.92 + 193.0777 C12H14Cl+ 1 193.0779 -0.65 + 203.0622 C13H12Cl+ 1 203.0622 0.14 + 220.0887 C13H15ClN+ 1 220.0888 -0.41 + 289.1213 C15H18ClN4+ 1 289.1215 -0.43 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 70.0397 6807020 999 + 125.0152 703662.8 103 + 151.0308 175255.7 25 + 166.0417 43595.3 6 + 178.0415 39571.2 5 + 193.0777 156989.5 23 + 203.0622 65655.9 9 + 220.0887 482549.1 70 + 289.1213 3990651.8 585 +// diff --git a/UFZ/MSBNK-UFZ-WANA004311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA004311C9CFPH.txt new file mode 100644 index 00000000000..780295481e6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA004311C9CFPH.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-UFZ-WANA004311C9CFPH +RECORD_TITLE: Myclobutanil; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Myclobutanil +CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H17ClN4 +CH$EXACT_MASS: 288.114174224 +CH$SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +CH$LINK: CAS 1993-05-1 +CH$LINK: CHEBI 83729 +CH$LINK: KEGG C18477 +CH$LINK: PUBCHEM CID:6336 +CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6096 +CH$LINK: COMPTOX DTXSID8024315 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.366 min +MS$FOCUSED_ION: BASE_PEAK 289.1223 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.1215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14227899 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9310000000-c6d853b6d2698537acf7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -3.58 + 70.0398 C2H4N3+ 1 70.04 -2.74 + 81.0698 C6H9+ 1 81.0699 -1.49 + 82.0651 C5H8N+ 1 82.0651 0.25 + 83.0477 C3H5N3+ 1 83.0478 -0.77 + 95.073 C6H9N+ 1 95.073 0.17 + 125.0152 C7H6Cl+ 1 125.0153 -0.72 + 139.0309 C8H8Cl+ 1 139.0309 0.04 + 150.0105 C8H5ClN+ 1 150.0105 0.01 + 151.0308 C9H8Cl+ 1 151.0309 -0.62 + 164.026 C9H7ClN+ 1 164.0262 -0.74 + 165.0339 C9H8ClN+ 1 165.034 -0.74 + 166.0418 C9H9ClN+ 1 166.0418 0.28 + 167.0858 C13H11+ 1 167.0855 1.58 + 168.0934 C13H12+ 1 168.0934 0.21 + 178.0419 C10H9ClN+ 1 178.0418 0.31 + 185.1201 C13H15N+ 1 185.1199 0.9 + 192.0573 C11H11ClN+ 1 192.0575 -0.69 + 193.0778 C12H14Cl+ 1 193.0779 -0.46 + 203.062 C13H12Cl+ 1 203.0622 -0.86 + 220.0887 C13H15ClN+ 1 220.0888 -0.46 + 289.1214 C15H18ClN4+ 1 289.1215 -0.29 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 57.0697 8113.6 2 + 70.0398 2780653.5 999 + 81.0698 9050.2 3 + 82.0651 8062.5 2 + 83.0477 15688 5 + 95.073 8525.1 3 + 125.0152 724879.1 260 + 139.0309 6194.6 2 + 150.0105 8562.1 3 + 151.0308 215725 77 + 164.026 63463.7 22 + 165.0339 16813.8 6 + 166.0418 31996.1 11 + 167.0858 5253.4 1 + 168.0934 11179.8 4 + 178.0419 44981.4 16 + 185.1201 12168.6 4 + 192.0573 12544.5 4 + 193.0778 78362.8 28 + 203.062 48325.5 17 + 220.0887 174321 62 + 289.1214 213221.2 76 +// diff --git a/UFZ/MSBNK-UFZ-WANA004313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA004313D9F1PH.txt new file mode 100644 index 00000000000..e508be69950 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA004313D9F1PH.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-UFZ-WANA004313D9F1PH +RECORD_TITLE: Myclobutanil; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Myclobutanil +CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H17ClN4 +CH$EXACT_MASS: 288.114174224 +CH$SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +CH$LINK: CAS 1993-05-1 +CH$LINK: CHEBI 83729 +CH$LINK: KEGG C18477 +CH$LINK: PUBCHEM CID:6336 +CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6096 +CH$LINK: COMPTOX DTXSID8024315 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.366 min +MS$FOCUSED_ION: BASE_PEAK 289.1223 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.1215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14227899 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9600000000-475dfd30bf7fc1adec5c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0398 C2H4N3+ 1 70.04 -3.17 + 81.0699 C6H9+ 1 81.0699 0.3 + 82.0651 C5H8N+ 1 82.0651 -0.68 + 83.0478 C3H5N3+ 1 83.0478 -0.4 + 95.0726 C6H9N+ 1 95.073 -4.16 + 125.0151 C7H6Cl+ 1 125.0153 -1.27 + 130.065 C9H8N+ 1 130.0651 -1.01 + 139.0308 C8H8Cl+ 1 139.0309 -0.95 + 150.0105 C8H5ClN+ 1 150.0105 -0.09 + 151.0307 C9H8Cl+ 1 151.0309 -1.02 + 164.026 C9H7ClN+ 1 164.0262 -1.2 + 165.0339 C9H8ClN+ 1 165.034 -0.37 + 166.0418 C9H9ClN+ 1 166.0418 0.18 + 167.0847 C13H11+ 1 167.0855 -4.72 + 168.0932 C13H12+ 1 168.0934 -0.78 + 178.0417 C10H9ClN+ 1 178.0418 -0.81 + 185.1191 C13H15N+ 1 185.1199 -4.37 + 192.0572 C11H11ClN+ 1 192.0575 -1.09 + 193.0779 C12H14Cl+ 1 193.0779 0.02 + 203.0622 C13H12Cl+ 1 203.0622 -0.18 + 220.0885 C13H15ClN+ 1 220.0888 -0.94 + 289.1215 C15H18ClN4+ 1 289.1215 0.34 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 70.0398 7759362.5 999 + 81.0699 40781.6 5 + 82.0651 27521 3 + 83.0478 64854.7 8 + 95.0726 55805.6 7 + 125.0151 3707577.8 477 + 130.065 25554.1 3 + 139.0308 24525.7 3 + 150.0105 55252.8 7 + 151.0307 1062009.2 136 + 164.026 323001.7 41 + 165.0339 76897.2 9 + 166.0418 113618.4 14 + 167.0847 25776 3 + 168.0932 86495.8 11 + 178.0417 181919.1 23 + 185.1191 30664.7 3 + 192.0572 44139 5 + 193.0779 109715.2 14 + 203.0622 96637.9 12 + 220.0885 154422.4 19 + 289.1215 30889.4 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA0043155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0043155BE0PH.txt new file mode 100644 index 00000000000..9c71278905c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0043155BE0PH.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-UFZ-WANA0043155BE0PH +RECORD_TITLE: Myclobutanil; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Myclobutanil +CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H17ClN4 +CH$EXACT_MASS: 288.114174224 +CH$SMILES: CCCCC(CN1C=NC=N1)(C#N)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3 +CH$LINK: CAS 1993-05-1 +CH$LINK: CHEBI 83729 +CH$LINK: KEGG C18477 +CH$LINK: PUBCHEM CID:6336 +CH$LINK: INCHIKEY HZJKXKUJVSEEFU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6096 +CH$LINK: COMPTOX DTXSID8024315 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.366 min +MS$FOCUSED_ION: BASE_PEAK 289.1223 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.1215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14227899 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00fr-9800000000-f25db0691dd926db5b01 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -3.72 + 70.0398 C2H4N3+ 1 70.04 -2.41 + 81.0698 C6H9+ 1 81.0699 -0.55 + 82.0653 C5H8N+ 1 82.0651 2.48 + 83.0478 C3H5N3+ 1 83.0478 -0.31 + 125.0152 C7H6Cl+ 1 125.0153 -0.48 + 130.065 C9H8N+ 1 130.0651 -0.9 + 139.0304 C8H8Cl+ 1 139.0309 -3.91 + 150.0106 C8H5ClN+ 1 150.0105 0.52 + 151.0309 C9H8Cl+ 1 151.0309 -0.21 + 164.0261 C9H7ClN+ 1 164.0262 -0.09 + 165.034 C9H8ClN+ 1 165.034 0.1 + 166.0416 C9H9ClN+ 1 166.0418 -1.01 + 168.0934 C13H12+ 1 168.0934 0.3 + 178.0417 C10H9ClN+ 1 178.0418 -0.46 + 192.057 C11H11ClN+ 1 192.0575 -2.52 + 193.078 C12H14Cl+ 1 193.0779 0.81 + 203.063 C13H12Cl+ 1 203.0622 3.8 + 220.0881 C13H15ClN+ 1 220.0888 -2.89 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 57.0697 47425.1 6 + 70.0398 7454410.5 999 + 81.0698 49223.1 6 + 82.0653 32425.4 4 + 83.0478 92193.8 12 + 125.0152 5007959 671 + 130.065 65939.5 8 + 139.0304 43619 5 + 150.0106 111632.7 14 + 151.0309 1215995 162 + 164.0261 462856.7 62 + 165.034 68960.6 9 + 166.0416 69958.7 9 + 168.0934 64890.3 8 + 178.0417 171255.8 22 + 192.057 24428.2 3 + 193.078 30893 4 + 203.063 53944.6 7 + 220.0881 33013.8 4 +// diff --git a/UFZ/MSBNK-UFZ-WANA004501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA004501AD6CPH.txt new file mode 100644 index 00000000000..0b5dbdfc874 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA004501AD6CPH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA004501AD6CPH +RECORD_TITLE: Iminostilbene; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Iminostilbene +CH$NAME: 11H-benzo[b][1]benzazepine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H11N +CH$EXACT_MASS: 193.089149352 +CH$SMILES: N1C2=CC=CC=C2C=CC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +CH$LINK: CAS 256-96-2 +CH$LINK: CHEBI 47802 +CH$LINK: PUBCHEM CID:9212 +CH$LINK: INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8857 +CH$LINK: COMPTOX DTXSID90871625 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.179 min +MS$FOCUSED_ION: BASE_PEAK 194.1182 +MS$FOCUSED_ION: PRECURSOR_M/Z 194.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21702714 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-420e5742af94009a9273 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 194.0969 C14H12N+ 1 194.0964 2.65 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 194.0969 2397411.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA004503B085PH.txt b/UFZ/MSBNK-UFZ-WANA004503B085PH.txt new file mode 100644 index 00000000000..800b9e9e189 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA004503B085PH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA004503B085PH +RECORD_TITLE: Iminostilbene; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Iminostilbene +CH$NAME: 11H-benzo[b][1]benzazepine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H11N +CH$EXACT_MASS: 193.089149352 +CH$SMILES: N1C2=CC=CC=C2C=CC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +CH$LINK: CAS 256-96-2 +CH$LINK: CHEBI 47802 +CH$LINK: PUBCHEM CID:9212 +CH$LINK: INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8857 +CH$LINK: COMPTOX DTXSID90871625 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.179 min +MS$FOCUSED_ION: BASE_PEAK 194.1182 +MS$FOCUSED_ION: PRECURSOR_M/Z 194.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21702714 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-ea46dea8ba4c429f8312 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 194.0968 C14H12N+ 1 194.0964 2.02 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 194.0968 3981387.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA004505070APH.txt b/UFZ/MSBNK-UFZ-WANA004505070APH.txt new file mode 100644 index 00000000000..865bb962787 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA004505070APH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA004505070APH +RECORD_TITLE: Iminostilbene; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Iminostilbene +CH$NAME: 11H-benzo[b][1]benzazepine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H11N +CH$EXACT_MASS: 193.089149352 +CH$SMILES: N1C2=CC=CC=C2C=CC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +CH$LINK: CAS 256-96-2 +CH$LINK: CHEBI 47802 +CH$LINK: PUBCHEM CID:9212 +CH$LINK: INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8857 +CH$LINK: COMPTOX DTXSID90871625 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.179 min +MS$FOCUSED_ION: BASE_PEAK 194.1182 +MS$FOCUSED_ION: PRECURSOR_M/Z 194.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21702714 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-8d9b11e8152e0726e233 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 194.0966 C14H12N+ 1 194.0964 0.84 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 194.0966 4963217.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA004511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA004511C9CFPH.txt new file mode 100644 index 00000000000..c1d077215dc --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA004511C9CFPH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA004511C9CFPH +RECORD_TITLE: Iminostilbene; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Iminostilbene +CH$NAME: 11H-benzo[b][1]benzazepine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H11N +CH$EXACT_MASS: 193.089149352 +CH$SMILES: N1C2=CC=CC=C2C=CC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +CH$LINK: CAS 256-96-2 +CH$LINK: CHEBI 47802 +CH$LINK: PUBCHEM CID:9212 +CH$LINK: INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8857 +CH$LINK: COMPTOX DTXSID90871625 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.173 min +MS$FOCUSED_ION: BASE_PEAK 194.1182 +MS$FOCUSED_ION: PRECURSOR_M/Z 194.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26913130 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-48a31350a6c245d7a933 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.073 C7H9N+ 1 107.073 0.31 + 121.0887 C8H11N+ 1 121.0886 1.14 + 122.0964 C8H12N+ 1 122.0964 0.07 + 194.0968 C14H12N+ 1 194.0964 2.05 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 107.073 8272.3 1 + 121.0887 50326.2 10 + 122.0964 28564.9 5 + 194.0968 4828982 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA004513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA004513D9F1PH.txt new file mode 100644 index 00000000000..faeee26d36b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA004513D9F1PH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA004513D9F1PH +RECORD_TITLE: Iminostilbene; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Iminostilbene +CH$NAME: 11H-benzo[b][1]benzazepine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H11N +CH$EXACT_MASS: 193.089149352 +CH$SMILES: N1C2=CC=CC=C2C=CC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +CH$LINK: CAS 256-96-2 +CH$LINK: CHEBI 47802 +CH$LINK: PUBCHEM CID:9212 +CH$LINK: INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8857 +CH$LINK: COMPTOX DTXSID90871625 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.173 min +MS$FOCUSED_ION: BASE_PEAK 194.1182 +MS$FOCUSED_ION: PRECURSOR_M/Z 194.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26913130 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-3c62d89fc9ed056e755f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.073 C7H9N+ 1 107.073 0.02 + 121.0887 C8H11N+ 1 121.0886 0.58 + 122.0965 C8H12N+ 1 122.0964 0.32 + 134.0968 C9H12N+ 1 134.0964 3.01 + 167.0859 C13H11+ 1 167.0855 1.95 + 193.089 C14H11N+ 1 193.0886 1.97 + 194.0965 C14H12N+ 1 194.0964 0.48 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 107.073 49246.9 6 + 121.0887 58050.6 7 + 122.0965 43229.9 5 + 134.0968 12625.4 1 + 167.0859 9604.8 1 + 193.089 53764.2 7 + 194.0965 7393775.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0045155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0045155BE0PH.txt new file mode 100644 index 00000000000..08cef12299f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0045155BE0PH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA0045155BE0PH +RECORD_TITLE: Iminostilbene; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Iminostilbene +CH$NAME: 11H-benzo[b][1]benzazepine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H11N +CH$EXACT_MASS: 193.089149352 +CH$SMILES: N1C2=CC=CC=C2C=CC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +CH$LINK: CAS 256-96-2 +CH$LINK: CHEBI 47802 +CH$LINK: PUBCHEM CID:9212 +CH$LINK: INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8857 +CH$LINK: COMPTOX DTXSID90871625 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.173 min +MS$FOCUSED_ION: BASE_PEAK 194.1182 +MS$FOCUSED_ION: PRECURSOR_M/Z 194.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26913130 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-93d86bff65d08fce5a07 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.073 C7H9N+ 1 107.073 0.81 + 120.081 C8H10N+ 1 120.0808 1.73 + 121.0887 C8H11N+ 1 121.0886 1.21 + 122.0966 C8H12N+ 1 122.0964 1.13 + 134.0965 C9H12N+ 1 134.0964 0.73 + 167.0858 C13H11+ 1 167.0855 1.58 + 177.0704 C14H9+ 1 177.0699 2.75 + 193.0892 C14H11N+ 1 193.0886 2.92 + 194.0965 C14H12N+ 1 194.0964 0.48 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 107.073 79057.6 10 + 120.081 7974.1 1 + 121.0887 43486.8 5 + 122.0966 28084.1 3 + 134.0965 31533.4 4 + 167.0858 40326.4 5 + 177.0704 34342.4 4 + 193.0892 283439 37 + 194.0965 7619490.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0045213166PH.txt b/UFZ/MSBNK-UFZ-WANA0045213166PH.txt new file mode 100644 index 00000000000..120322b60df --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0045213166PH.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-UFZ-WANA0045213166PH +RECORD_TITLE: Iminostilbene; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Iminostilbene +CH$NAME: 11H-benzo[b][1]benzazepine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H11N +CH$EXACT_MASS: 193.089149352 +CH$SMILES: N1C2=CC=CC=C2C=CC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +CH$LINK: CAS 256-96-2 +CH$LINK: CHEBI 47802 +CH$LINK: PUBCHEM CID:9212 +CH$LINK: INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8857 +CH$LINK: COMPTOX DTXSID90871625 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.191 min +MS$FOCUSED_ION: BASE_PEAK 180.0815 +MS$FOCUSED_ION: PRECURSOR_M/Z 194.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18754966 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-c001ec8f1c5a94c2a9f5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 -0.23 + 106.0653 C7H8N+ 1 106.0651 1.31 + 107.073 C7H9N+ 1 107.073 0.87 + 116.0496 C8H6N+ 1 116.0495 0.88 + 120.0808 C8H10N+ 1 120.0808 0.46 + 121.0887 C8H11N+ 1 121.0886 1.02 + 122.0965 C8H12N+ 1 122.0964 0.57 + 152.0623 C12H8+ 1 152.0621 1.86 + 165.0702 C13H9+ 1 165.0699 1.95 + 167.073 C12H9N+ 1 167.073 0.13 + 167.0856 C13H11+ 1 167.0855 0.57 + 176.0621 C14H8+ 1 176.0621 0.12 + 177.0701 C14H9+ 1 177.0699 1.32 + 178.0654 C13H8N+ 1 178.0651 1.5 + 178.0779 C14H10+ 1 178.0777 1.32 + 179.0732 C13H9N+ 1 179.073 1.33 + 192.0813 C14H10N+ 1 192.0808 2.96 + 193.0891 C14H11N+ 1 193.0886 2.4 + 194.0965 C14H12N+ 1 194.0964 0.19 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 91.0542 15993.8 2 + 106.0653 20803.7 3 + 107.073 192046.7 30 + 116.0496 30899.1 4 + 120.0808 11393.4 1 + 121.0887 58797.5 9 + 122.0965 34961.1 5 + 152.0623 20065.4 3 + 165.0702 22978.5 3 + 167.073 37241.3 5 + 167.0856 72702.8 11 + 176.0621 9538 1 + 177.0701 72199.7 11 + 178.0654 15602.2 2 + 178.0779 25958 4 + 179.0732 508735.3 79 + 192.0813 36634.9 5 + 193.0891 912224.8 142 + 194.0965 6378833.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0045237762PH.txt b/UFZ/MSBNK-UFZ-WANA0045237762PH.txt new file mode 100644 index 00000000000..bb57593d178 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0045237762PH.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-UFZ-WANA0045237762PH +RECORD_TITLE: Iminostilbene; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Iminostilbene +CH$NAME: 11H-benzo[b][1]benzazepine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H11N +CH$EXACT_MASS: 193.089149352 +CH$SMILES: N1C2=CC=CC=C2C=CC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +CH$LINK: CAS 256-96-2 +CH$LINK: CHEBI 47802 +CH$LINK: PUBCHEM CID:9212 +CH$LINK: INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8857 +CH$LINK: COMPTOX DTXSID90871625 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.191 min +MS$FOCUSED_ION: BASE_PEAK 180.0815 +MS$FOCUSED_ION: PRECURSOR_M/Z 194.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18754966 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-49b4eb0d41144bdeaf82 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 0.1 + 106.0652 C7H8N+ 1 106.0651 0.74 + 107.073 C7H9N+ 1 107.073 0.51 + 116.0496 C8H6N+ 1 116.0495 0.94 + 117.0573 C8H7N+ 1 117.0573 -0.17 + 120.0809 C8H10N+ 1 120.0808 0.71 + 121.0886 C8H11N+ 1 121.0886 0.39 + 122.0965 C8H12N+ 1 122.0964 0.95 + 152.062 C12H8+ 1 152.0621 -0.35 + 165.07 C13H9+ 1 165.0699 0.93 + 166.0777 C13H10+ 1 166.0777 -0.08 + 167.073 C12H9N+ 1 167.073 0.31 + 167.0856 C13H11+ 1 167.0855 0.57 + 176.0621 C14H8+ 1 176.0621 0.47 + 177.0701 C14H9+ 1 177.0699 1.07 + 178.0653 C13H8N+ 1 178.0651 0.99 + 178.0779 C14H10+ 1 178.0777 1.23 + 179.0731 C13H9N+ 1 179.073 0.82 + 192.0813 C14H10N+ 1 192.0808 2.8 + 193.089 C14H11N+ 1 193.0886 1.92 + 194.0965 C14H12N+ 1 194.0964 0.19 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 91.0542 46589.4 9 + 106.0652 42144.2 8 + 107.073 157504.3 30 + 116.0496 52872.1 10 + 117.0573 35950.5 7 + 120.0809 11232.5 2 + 121.0886 32908.5 6 + 122.0965 12406.7 2 + 152.062 78360.8 15 + 165.07 81302.6 15 + 166.0777 37693.1 7 + 167.073 122871.9 24 + 167.0856 123328.3 24 + 176.0621 26282.1 5 + 177.0701 92617.8 18 + 178.0653 43438 8 + 178.0779 47140.5 9 + 179.0731 1196237.1 234 + 192.0813 118483.1 23 + 193.089 2068979.1 405 + 194.0965 5098199.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA004525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA004525AF82PH.txt new file mode 100644 index 00000000000..3b2a37f76d0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA004525AF82PH.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-UFZ-WANA004525AF82PH +RECORD_TITLE: Iminostilbene; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Iminostilbene +CH$NAME: 11H-benzo[b][1]benzazepine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H11N +CH$EXACT_MASS: 193.089149352 +CH$SMILES: N1C2=CC=CC=C2C=CC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C14H11N/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)15-13/h1-10,15H +CH$LINK: CAS 256-96-2 +CH$LINK: CHEBI 47802 +CH$LINK: PUBCHEM CID:9212 +CH$LINK: INCHIKEY LCGTWRLJTMHIQZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8857 +CH$LINK: COMPTOX DTXSID90871625 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.191 min +MS$FOCUSED_ION: BASE_PEAK 180.0815 +MS$FOCUSED_ION: PRECURSOR_M/Z 194.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18754966 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-ca7cd0791bf1893d269a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0543 C7H7+ 1 91.0542 0.61 + 106.0652 C7H8N+ 1 106.0651 0.81 + 107.073 C7H9N+ 1 107.073 0.23 + 116.0496 C8H6N+ 1 116.0495 0.94 + 117.0573 C8H7N+ 1 117.0573 -0.37 + 120.0811 C8H10N+ 1 120.0808 2.3 + 121.0886 C8H11N+ 1 121.0886 0.14 + 152.0621 C12H8+ 1 152.0621 0.15 + 165.07 C13H9+ 1 165.0699 0.75 + 166.0773 C13H10+ 1 166.0777 -2.47 + 167.073 C12H9N+ 1 167.073 0.31 + 167.0856 C13H11+ 1 167.0855 0.47 + 176.0622 C14H8+ 1 176.0621 0.64 + 177.07 C14H9+ 1 177.0699 0.55 + 178.0653 C13H8N+ 1 178.0651 1.16 + 178.0778 C14H10+ 1 178.0777 0.55 + 179.0731 C13H9N+ 1 179.073 0.64 + 192.0812 C14H10N+ 1 192.0808 2.24 + 193.0889 C14H11N+ 1 193.0886 1.53 + 194.0965 C14H12N+ 1 194.0964 0.58 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 91.0543 94809.8 23 + 106.0652 150366.2 36 + 107.073 155459 38 + 116.0496 95297.6 23 + 117.0573 104957.2 25 + 120.0811 15523.3 3 + 121.0886 15480.2 3 + 152.0621 216868.3 53 + 165.07 172623.4 42 + 166.0773 90714.8 22 + 167.073 282748.8 69 + 167.0856 154065.6 37 + 176.0622 75773.9 18 + 177.07 114538 28 + 178.0653 174264.3 42 + 178.0778 79795.5 19 + 179.0731 2229885.2 545 + 192.0812 426347.6 104 + 193.0889 3743089.2 916 + 194.0965 4080362.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA005211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA005211C9CFPH.txt new file mode 100644 index 00000000000..3ee3ce522bc --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA005211C9CFPH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA005211C9CFPH +RECORD_TITLE: N,N-Dimethyldodecylamine N-oxide; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N,N-Dimethyldodecylamine N-oxide +CH$NAME: Lauramine oxide +CH$NAME: N,N-dimethyldodecan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H31NO +CH$EXACT_MASS: 229.240564612 +CH$SMILES: CCCCCCCCCCCC[N+](C)(C)[O-] +CH$IUPAC: InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3 +CH$LINK: CAS 1643-20-5 +CH$LINK: CHEBI 131762 +CH$LINK: PUBCHEM CID:15433 +CH$LINK: INCHIKEY SYELZBGXAIXKHU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14688 +CH$LINK: COMPTOX DTXSID1020514 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.778 min +MS$FOCUSED_ION: BASE_PEAK 230.2483 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.2478 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24360780 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0090000000-5ef8c25021799b238851 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -4.92 + 62.0598 C2H8NO+ 1 62.06 -4.43 + 71.0853 C5H11+ 1 71.0855 -2.66 + 85.1011 C6H13+ 1 85.1012 -1.46 + 212.2371 C14H30N+ 1 212.2373 -0.79 + 230.2477 C14H32NO+ 1 230.2478 -0.81 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 57.0696 68183.1 16 + 62.0598 229348.1 54 + 71.0853 37152.9 8 + 85.1011 15577.7 3 + 212.2371 279071.2 66 + 230.2477 4203352 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA005213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA005213D9F1PH.txt new file mode 100644 index 00000000000..8054ec5bf19 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA005213D9F1PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA005213D9F1PH +RECORD_TITLE: N,N-Dimethyldodecylamine N-oxide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N,N-Dimethyldodecylamine N-oxide +CH$NAME: Lauramine oxide +CH$NAME: N,N-dimethyldodecan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H31NO +CH$EXACT_MASS: 229.240564612 +CH$SMILES: CCCCCCCCCCCC[N+](C)(C)[O-] +CH$IUPAC: InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3 +CH$LINK: CAS 1643-20-5 +CH$LINK: CHEBI 131762 +CH$LINK: PUBCHEM CID:15433 +CH$LINK: INCHIKEY SYELZBGXAIXKHU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14688 +CH$LINK: COMPTOX DTXSID1020514 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.778 min +MS$FOCUSED_ION: BASE_PEAK 230.2483 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.2478 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24360780 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-2090000000-e24827af7f3713a1ec82 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0597 C2H8NO+ 1 62.06 -4.99 + 69.0696 C5H9+ 1 69.0699 -3.94 + 71.0853 C5H11+ 1 71.0855 -3.41 + 83.0851 C6H11+ 1 83.0855 -4.82 + 85.101 C6H13+ 1 85.1012 -2 + 212.237 C14H30N+ 1 212.2373 -1.08 + 230.2475 C14H32NO+ 1 230.2478 -1.53 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 62.0597 218780.2 229 + 69.0696 4899 5 + 71.0853 55956.8 58 + 83.0851 3728.5 3 + 85.101 24152.7 25 + 212.237 189783.3 199 + 230.2475 952181.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0052155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0052155BE0PH.txt new file mode 100644 index 00000000000..7da35992e2f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0052155BE0PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA0052155BE0PH +RECORD_TITLE: N,N-Dimethyldodecylamine N-oxide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N,N-Dimethyldodecylamine N-oxide +CH$NAME: Lauramine oxide +CH$NAME: N,N-dimethyldodecan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H31NO +CH$EXACT_MASS: 229.240564612 +CH$SMILES: CCCCCCCCCCCC[N+](C)(C)[O-] +CH$IUPAC: InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3 +CH$LINK: CAS 1643-20-5 +CH$LINK: CHEBI 131762 +CH$LINK: PUBCHEM CID:15433 +CH$LINK: INCHIKEY SYELZBGXAIXKHU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14688 +CH$LINK: COMPTOX DTXSID1020514 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.778 min +MS$FOCUSED_ION: BASE_PEAK 230.2483 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.2478 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24360780 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03e9-9050000000-0180619b23e349327f08 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -4.52 + 62.0598 C2H8NO+ 1 62.06 -4.12 + 71.0853 C5H11+ 1 71.0855 -2.77 + 72.0807 C4H10N+ 1 72.0808 -1.05 + 85.1011 C6H13+ 1 85.1012 -0.74 + 212.2371 C14H30N+ 1 212.2373 -0.65 + 230.2477 C14H32NO+ 1 230.2478 -0.74 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 57.0696 119081.8 682 + 62.0598 174396.7 999 + 71.0853 56673.8 324 + 72.0807 2622.3 15 + 85.1011 18325.4 104 + 212.2371 96773.2 554 + 230.2477 142510.2 816 +// diff --git a/UFZ/MSBNK-UFZ-WANA0052213166PH.txt b/UFZ/MSBNK-UFZ-WANA0052213166PH.txt new file mode 100644 index 00000000000..144dafb8ccd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0052213166PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA0052213166PH +RECORD_TITLE: N,N-Dimethyldodecylamine N-oxide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N,N-Dimethyldodecylamine N-oxide +CH$NAME: Lauramine oxide +CH$NAME: N,N-dimethyldodecan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H31NO +CH$EXACT_MASS: 229.240564612 +CH$SMILES: CCCCCCCCCCCC[N+](C)(C)[O-] +CH$IUPAC: InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3 +CH$LINK: CAS 1643-20-5 +CH$LINK: CHEBI 131762 +CH$LINK: PUBCHEM CID:15433 +CH$LINK: INCHIKEY SYELZBGXAIXKHU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14688 +CH$LINK: COMPTOX DTXSID1020514 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.730 min +MS$FOCUSED_ION: BASE_PEAK 230.2482 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.2478 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 84757728 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-9010000000-86a1d92539a8f98dee54 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0597 C2H8NO+ 1 62.06 -4.78 + 71.0853 C5H11+ 1 71.0855 -3.1 + 85.1011 C6H13+ 1 85.1012 -1.35 + 212.2369 C14H30N+ 1 212.2373 -1.71 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 62.0597 1777369.2 999 + 71.0853 558698.4 314 + 85.1011 96417.6 54 + 212.2369 539873.4 303 +// diff --git a/UFZ/MSBNK-UFZ-WANA0052237762PH.txt b/UFZ/MSBNK-UFZ-WANA0052237762PH.txt new file mode 100644 index 00000000000..16ad74c6b6c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0052237762PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA0052237762PH +RECORD_TITLE: N,N-Dimethyldodecylamine N-oxide; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N,N-Dimethyldodecylamine N-oxide +CH$NAME: Lauramine oxide +CH$NAME: N,N-dimethyldodecan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H31NO +CH$EXACT_MASS: 229.240564612 +CH$SMILES: CCCCCCCCCCCC[N+](C)(C)[O-] +CH$IUPAC: InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3 +CH$LINK: CAS 1643-20-5 +CH$LINK: CHEBI 131762 +CH$LINK: PUBCHEM CID:15433 +CH$LINK: INCHIKEY SYELZBGXAIXKHU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14688 +CH$LINK: COMPTOX DTXSID1020514 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.730 min +MS$FOCUSED_ION: BASE_PEAK 230.2482 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.2478 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 84757728 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-9010000000-2a84aabea901e94bb61d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0597 C2H8NO+ 1 62.06 -4.71 + 71.0853 C5H11+ 1 71.0855 -2.88 + 212.2371 C14H30N+ 1 212.2373 -1.06 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 62.0597 921528.4 999 + 71.0853 236884.9 256 + 212.2371 191077.8 207 +// diff --git a/UFZ/MSBNK-UFZ-WANA005225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA005225AF82PH.txt new file mode 100644 index 00000000000..fb2b88d825a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA005225AF82PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA005225AF82PH +RECORD_TITLE: N,N-Dimethyldodecylamine N-oxide; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N,N-Dimethyldodecylamine N-oxide +CH$NAME: Lauramine oxide +CH$NAME: N,N-dimethyldodecan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H31NO +CH$EXACT_MASS: 229.240564612 +CH$SMILES: CCCCCCCCCCCC[N+](C)(C)[O-] +CH$IUPAC: InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/h4-14H2,1-3H3 +CH$LINK: CAS 1643-20-5 +CH$LINK: CHEBI 131762 +CH$LINK: PUBCHEM CID:15433 +CH$LINK: INCHIKEY SYELZBGXAIXKHU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14688 +CH$LINK: COMPTOX DTXSID1020514 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.730 min +MS$FOCUSED_ION: BASE_PEAK 230.2482 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.2478 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 84757728 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-9000000000-95ed8394f641341bde03 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0597 C2H8NO+ 1 62.06 -4.84 + 71.0852 C5H11+ 1 71.0855 -3.96 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 62.0597 401771 999 + 71.0852 83680.3 208 +// diff --git a/UFZ/MSBNK-UFZ-WANA005501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA005501AD6CPH.txt new file mode 100644 index 00000000000..d36426e1887 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA005501AD6CPH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA005501AD6CPH +RECORD_TITLE: Triethylcitrate; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Triethylcitrate +CH$NAME: Triethyl citrate +CH$NAME: triethyl 2-hydroxypropane-1,2,3-tricarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H20O7 +CH$EXACT_MASS: 276.12090298 +CH$SMILES: CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC +CH$IUPAC: InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3 +CH$LINK: CAS 77-93-0 +CH$LINK: CHEBI 168426 +CH$LINK: KEGG D06228 +CH$LINK: PUBCHEM CID:6506 +CH$LINK: INCHIKEY DOOTYTYQINUNNV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13850879 +CH$LINK: COMPTOX DTXSID0040701 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.954 min +MS$FOCUSED_ION: BASE_PEAK 277.129 +MS$FOCUSED_ION: PRECURSOR_M/Z 277.1282 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15019134 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0910000000-aff3d8b90355cda2f6f1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 157.0498 C7H9O4+ 1 157.0495 1.96 + 203.0915 C9H15O5+ 1 203.0914 0.26 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 157.0498 8946.9 999 + 203.0915 1528.6 170 +// diff --git a/UFZ/MSBNK-UFZ-WANA005503B085PH.txt b/UFZ/MSBNK-UFZ-WANA005503B085PH.txt new file mode 100644 index 00000000000..6ec6e832967 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA005503B085PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA005503B085PH +RECORD_TITLE: Triethylcitrate; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Triethylcitrate +CH$NAME: Triethyl citrate +CH$NAME: triethyl 2-hydroxypropane-1,2,3-tricarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H20O7 +CH$EXACT_MASS: 276.12090298 +CH$SMILES: CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC +CH$IUPAC: InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3 +CH$LINK: CAS 77-93-0 +CH$LINK: CHEBI 168426 +CH$LINK: KEGG D06228 +CH$LINK: PUBCHEM CID:6506 +CH$LINK: INCHIKEY DOOTYTYQINUNNV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13850879 +CH$LINK: COMPTOX DTXSID0040701 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.954 min +MS$FOCUSED_ION: BASE_PEAK 277.129 +MS$FOCUSED_ION: PRECURSOR_M/Z 277.1282 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15019134 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0900000000-5e3c7ab7156de493c661 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 157.0493 C7H9O4+ 1 157.0495 -1.74 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 157.0493 4043.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA005505070APH.txt b/UFZ/MSBNK-UFZ-WANA005505070APH.txt new file mode 100644 index 00000000000..c5c397c0019 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA005505070APH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA005505070APH +RECORD_TITLE: Triethylcitrate; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Triethylcitrate +CH$NAME: Triethyl citrate +CH$NAME: triethyl 2-hydroxypropane-1,2,3-tricarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H20O7 +CH$EXACT_MASS: 276.12090298 +CH$SMILES: CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC +CH$IUPAC: InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3 +CH$LINK: CAS 77-93-0 +CH$LINK: CHEBI 168426 +CH$LINK: KEGG D06228 +CH$LINK: PUBCHEM CID:6506 +CH$LINK: INCHIKEY DOOTYTYQINUNNV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13850879 +CH$LINK: COMPTOX DTXSID0040701 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.954 min +MS$FOCUSED_ION: BASE_PEAK 277.129 +MS$FOCUSED_ION: PRECURSOR_M/Z 277.1282 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15019134 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0900000000-c034fccb21e270b29521 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 157.0496 C7H9O4+ 1 157.0495 0.11 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 157.0496 5364.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA005513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA005513D9F1PH.txt new file mode 100644 index 00000000000..45cb6c90213 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA005513D9F1PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA005513D9F1PH +RECORD_TITLE: Triethylcitrate; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Triethylcitrate +CH$NAME: Triethyl citrate +CH$NAME: triethyl 2-hydroxypropane-1,2,3-tricarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H20O7 +CH$EXACT_MASS: 276.12090298 +CH$SMILES: CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC +CH$IUPAC: InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3 +CH$LINK: CAS 77-93-0 +CH$LINK: CHEBI 168426 +CH$LINK: KEGG D06228 +CH$LINK: PUBCHEM CID:6506 +CH$LINK: INCHIKEY DOOTYTYQINUNNV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13850879 +CH$LINK: COMPTOX DTXSID0040701 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.980 min +MS$FOCUSED_ION: BASE_PEAK 277.1293 +MS$FOCUSED_ION: PRECURSOR_M/Z 277.1282 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30171954 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0900000000-e7781a05268141f9df55 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 157.0498 C7H9O4+ 1 157.0495 1.39 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 157.0498 2112.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA006101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA006101AD6CPH.txt new file mode 100644 index 00000000000..9015e53c3b9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA006101AD6CPH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA006101AD6CPH +RECORD_TITLE: Imazalil; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imazalil +CH$NAME: Enilconazole +CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H14Cl2N2O +CH$EXACT_MASS: 296.048318428 +CH$SMILES: ClC1=CC=C(C(CN2C=CN=C2)OCC=C)C(Cl)=C1 +CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 +CH$LINK: CAS 33586-66-2 +CH$LINK: CHEBI 83829 +CH$LINK: KEGG C18739 +CH$LINK: PUBCHEM CID:37175 +CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34116 +CH$LINK: COMPTOX DTXSID8024151 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.302 min +MS$FOCUSED_ION: BASE_PEAK 297.0568 +MS$FOCUSED_ION: PRECURSOR_M/Z 297.0556 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 38132508 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0090000000-e74510a3e66ffab1885d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 297.0555 C14H15Cl2N2O+ 1 297.0556 -0.16 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 297.0555 8049795 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA006103B085PH.txt b/UFZ/MSBNK-UFZ-WANA006103B085PH.txt new file mode 100644 index 00000000000..7a0963a77e7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA006103B085PH.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-UFZ-WANA006103B085PH +RECORD_TITLE: Imazalil; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imazalil +CH$NAME: Enilconazole +CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H14Cl2N2O +CH$EXACT_MASS: 296.048318428 +CH$SMILES: ClC1=CC=C(C(CN2C=CN=C2)OCC=C)C(Cl)=C1 +CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 +CH$LINK: CAS 33586-66-2 +CH$LINK: CHEBI 83829 +CH$LINK: KEGG C18739 +CH$LINK: PUBCHEM CID:37175 +CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34116 +CH$LINK: COMPTOX DTXSID8024151 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.302 min +MS$FOCUSED_ION: BASE_PEAK 297.0568 +MS$FOCUSED_ION: PRECURSOR_M/Z 297.0556 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 38132508 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0090000000-51fd10104b7fa38625a0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0445 C3H5N2+ 1 69.0447 -3.86 + 109.0761 C6H9N2+ 1 109.076 1.1 + 158.9761 C7H5Cl2+ 1 158.9763 -1.2 + 176.0391 C11H9Cl+ 1 176.0387 2.19 + 200.9869 C9H7Cl2O+ 1 200.9868 0.27 + 211.0071 C11H9Cl2+ 1 211.0076 -2.41 + 229.0179 C11H11Cl2O+ 1 229.0181 -1.16 + 255.0086 C11H9Cl2N2O+ 1 255.0086 -0.07 + 297.0554 C14H15Cl2N2O+ 1 297.0556 -0.67 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 69.0445 203964.5 17 + 109.0761 41858.4 3 + 158.9761 106844 9 + 176.0391 27600.8 2 + 200.9869 103396.5 9 + 211.0071 33341.5 2 + 229.0179 27778.9 2 + 255.0086 105857.2 9 + 297.0554 11443665 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA006105070APH.txt b/UFZ/MSBNK-UFZ-WANA006105070APH.txt new file mode 100644 index 00000000000..dede2dcbc58 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA006105070APH.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-UFZ-WANA006105070APH +RECORD_TITLE: Imazalil; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imazalil +CH$NAME: Enilconazole +CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H14Cl2N2O +CH$EXACT_MASS: 296.048318428 +CH$SMILES: ClC1=CC=C(C(CN2C=CN=C2)OCC=C)C(Cl)=C1 +CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 +CH$LINK: CAS 33586-66-2 +CH$LINK: CHEBI 83829 +CH$LINK: KEGG C18739 +CH$LINK: PUBCHEM CID:37175 +CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34116 +CH$LINK: COMPTOX DTXSID8024151 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.302 min +MS$FOCUSED_ION: BASE_PEAK 297.0568 +MS$FOCUSED_ION: PRECURSOR_M/Z 297.0556 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 38132508 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-1290000000-254af7523513272b209c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0445 C3H5N2+ 1 69.0447 -3.31 + 109.076 C6H9N2+ 1 109.076 -0.51 + 158.9763 C7H5Cl2+ 1 158.9763 0.05 + 172.9919 C8H7Cl2+ 1 172.9919 0.04 + 176.0387 C11H9Cl+ 1 176.0387 0.11 + 184.992 C9H7Cl2+ 1 184.9919 0.45 + 199.0075 C10H9Cl2+ 1 199.0076 -0.18 + 200.9868 C9H7Cl2O+ 1 200.9868 -0.11 + 211.0076 C11H9Cl2+ 1 211.0076 -0.09 + 229.0184 C11H11Cl2O+ 1 229.0181 0.9 + 255.0086 C11H9Cl2N2O+ 1 255.0086 -0.31 + 297.0555 C14H15Cl2N2O+ 1 297.0556 -0.36 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 69.0445 1369862 153 + 109.076 753040.8 84 + 158.9763 1544250 172 + 172.9919 205682.2 22 + 176.0387 534490.4 59 + 184.992 202872.7 22 + 199.0075 125233.3 14 + 200.9868 984001.2 110 + 211.0076 219033.3 24 + 229.0184 86808 9 + 255.0086 744213 83 + 297.0555 8936104 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA006111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA006111C9CFPH.txt new file mode 100644 index 00000000000..c1bad4312d9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA006111C9CFPH.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-UFZ-WANA006111C9CFPH +RECORD_TITLE: Imazalil; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imazalil +CH$NAME: Enilconazole +CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H14Cl2N2O +CH$EXACT_MASS: 296.048318428 +CH$SMILES: ClC1=CC=C(C(CN2C=CN=C2)OCC=C)C(Cl)=C1 +CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 +CH$LINK: CAS 33586-66-2 +CH$LINK: CHEBI 83829 +CH$LINK: KEGG C18739 +CH$LINK: PUBCHEM CID:37175 +CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34116 +CH$LINK: COMPTOX DTXSID8024151 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.401 min +MS$FOCUSED_ION: BASE_PEAK 297.0569 +MS$FOCUSED_ION: PRECURSOR_M/Z 297.0556 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16059361 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-2960000000-0e28fcbfb7c26df29e0c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0446 C3H5N2+ 1 69.0447 -2.32 + 81.0447 C4H5N2+ 1 81.0447 -0.1 + 82.065 C5H8N+ 1 82.0651 -1.98 + 109.076 C6H9N2+ 1 109.076 -0.1 + 158.9763 C7H5Cl2+ 1 158.9763 0.06 + 163.031 C10H8Cl+ 1 163.0309 0.74 + 164.0388 C10H9Cl+ 1 164.0387 0.36 + 172.9919 C8H7Cl2+ 1 172.9919 -0.22 + 175.0312 C11H8Cl+ 1 175.0309 1.84 + 176.0387 C11H9Cl+ 1 176.0387 0.11 + 182.9767 C9H5Cl2+ 1 182.9763 2.44 + 184.9919 C9H7Cl2+ 1 184.9919 -0.04 + 186.9714 C8H5Cl2O+ 1 186.9712 1.17 + 199.0076 C10H9Cl2+ 1 199.0076 -0.12 + 200.9868 C9H7Cl2O+ 1 200.9868 -0.13 + 203.0369 C11H8ClN2+ 2 203.0371 -0.83 + 211.0076 C11H9Cl2+ 1 211.0076 0.24 + 229.0187 C11H11Cl2O+ 1 229.0181 2.28 + 255.0086 C11H9Cl2N2O+ 1 255.0086 -0.14 + 297.0556 C14H15Cl2N2O+ 1 297.0556 -0.13 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 69.0446 309303.9 573 + 81.0447 38868.1 72 + 82.065 7475.1 13 + 109.076 259594 481 + 158.9763 538757.1 999 + 163.031 3015 5 + 164.0388 10097.2 18 + 172.9919 80188.2 148 + 175.0312 6963.1 12 + 176.0387 149802 277 + 182.9767 5199.2 9 + 184.9919 38784.2 71 + 186.9714 8939.8 16 + 199.0076 36184.9 67 + 200.9868 200377.8 371 + 203.0369 9772.2 18 + 211.0076 34852.1 64 + 229.0187 7116.6 13 + 255.0086 177896.3 329 + 297.0556 415020.4 769 +// diff --git a/UFZ/MSBNK-UFZ-WANA006113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA006113D9F1PH.txt new file mode 100644 index 00000000000..321efb28ecd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA006113D9F1PH.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-UFZ-WANA006113D9F1PH +RECORD_TITLE: Imazalil; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imazalil +CH$NAME: Enilconazole +CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H14Cl2N2O +CH$EXACT_MASS: 296.048318428 +CH$SMILES: ClC1=CC=C(C(CN2C=CN=C2)OCC=C)C(Cl)=C1 +CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 +CH$LINK: CAS 33586-66-2 +CH$LINK: CHEBI 83829 +CH$LINK: KEGG C18739 +CH$LINK: PUBCHEM CID:37175 +CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34116 +CH$LINK: COMPTOX DTXSID8024151 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.401 min +MS$FOCUSED_ION: BASE_PEAK 297.0569 +MS$FOCUSED_ION: PRECURSOR_M/Z 297.0556 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16059361 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-2920000000-68575ad1d34254c62119 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0446 C3H5N2+ 1 69.0447 -2.1 + 81.0447 C4H5N2+ 1 81.0447 -0.58 + 82.0524 C4H6N2+ 1 82.0525 -1.29 + 82.0651 C5H8N+ 1 82.0651 -0.86 + 109.076 C6H9N2+ 1 109.076 0.11 + 141.07 C11H9+ 1 141.0699 0.84 + 149.0152 C9H6Cl+ 1 149.0153 -0.41 + 150.0231 C9H7Cl+ 1 150.0231 -0.01 + 158.9763 C7H5Cl2+ 1 158.9763 0.25 + 164.0387 C10H9Cl+ 1 164.0387 -0.38 + 172.9919 C8H7Cl2+ 1 172.9919 0.04 + 175.0308 C11H8Cl+ 1 175.0309 -0.77 + 176.0388 C11H9Cl+ 1 176.0387 0.19 + 182.976 C9H5Cl2+ 1 182.9763 -1.65 + 184.992 C9H7Cl2+ 1 184.9919 0.21 + 186.9713 C8H5Cl2O+ 1 186.9712 0.52 + 199.0074 C10H9Cl2+ 1 199.0076 -1.12 + 200.9868 C9H7Cl2O+ 1 200.9868 -0.06 + 203.0374 C11H8ClN2+ 2 203.0371 1.88 + 211.0075 C11H9Cl2+ 1 211.0076 -0.2 + 255.0086 C11H9Cl2N2O+ 1 255.0086 -0.02 + 297.0556 C14H15Cl2N2O+ 1 297.0556 0.08 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 69.0446 128875.2 427 + 81.0447 39031.5 129 + 82.0524 4997.7 16 + 82.0651 9910 32 + 109.076 111703.7 370 + 141.07 3772.2 12 + 149.0152 2969 9 + 150.0231 4221.7 13 + 158.9763 301372.9 999 + 164.0387 8472.6 28 + 172.9919 60925.6 201 + 175.0308 5489.1 18 + 176.0388 75588 250 + 182.976 1469.7 4 + 184.992 12029.1 39 + 186.9713 7818 25 + 199.0074 6298.8 20 + 200.9868 52706.8 174 + 203.0374 4725.5 15 + 211.0075 6376.1 21 + 255.0086 63339.1 209 + 297.0556 26412.5 87 +// diff --git a/UFZ/MSBNK-UFZ-WANA0061155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0061155BE0PH.txt new file mode 100644 index 00000000000..481cf71b7cf --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0061155BE0PH.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-UFZ-WANA0061155BE0PH +RECORD_TITLE: Imazalil; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imazalil +CH$NAME: Enilconazole +CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H14Cl2N2O +CH$EXACT_MASS: 296.048318428 +CH$SMILES: ClC1=CC=C(C(CN2C=CN=C2)OCC=C)C(Cl)=C1 +CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 +CH$LINK: CAS 33586-66-2 +CH$LINK: CHEBI 83829 +CH$LINK: KEGG C18739 +CH$LINK: PUBCHEM CID:37175 +CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34116 +CH$LINK: COMPTOX DTXSID8024151 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.401 min +MS$FOCUSED_ION: BASE_PEAK 297.0569 +MS$FOCUSED_ION: PRECURSOR_M/Z 297.0556 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16059361 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-2900000000-baa9bf10fe511cd7e487 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0447 C3H5N2+ 1 69.0447 -0.77 + 81.0448 C4H5N2+ 1 81.0447 0.93 + 82.0525 C4H6N2+ 1 82.0525 -0.09 + 82.0652 C5H8N+ 1 82.0651 0.72 + 109.0762 C6H9N2+ 1 109.076 1.23 + 141.07 C11H9+ 1 141.0699 0.84 + 149.0158 C9H6Cl+ 1 149.0153 3.79 + 150.0233 C9H7Cl+ 1 150.0231 1.41 + 158.9765 C7H5Cl2+ 1 158.9763 1.4 + 163.0314 C10H8Cl+ 1 163.0309 3.17 + 164.0389 C10H9Cl+ 1 164.0387 1.2 + 172.9921 C8H7Cl2+ 1 172.9919 0.92 + 175.0313 C11H8Cl+ 1 175.0309 2.28 + 176.0389 C11H9Cl+ 1 176.0387 1.23 + 184.9916 C9H7Cl2+ 1 184.9919 -1.77 + 186.9714 C8H5Cl2O+ 1 186.9712 1.01 + 199.0073 C10H9Cl2+ 1 199.0076 -1.35 + 200.9872 C9H7Cl2O+ 1 200.9868 1.61 + 203.0373 C11H8ClN2+ 2 203.0371 1.05 + 211.0074 C11H9Cl2+ 1 211.0076 -0.7 + 255.0089 C11H9Cl2N2O+ 1 255.0086 0.99 + 297.0551 C14H15Cl2N2O+ 1 297.0556 -1.56 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 69.0447 74508.2 334 + 81.0448 36730.4 164 + 82.0525 6397.9 28 + 82.0652 9528.4 42 + 109.0762 49888.5 223 + 141.07 8302.3 37 + 149.0158 2807.4 12 + 150.0233 4485.1 20 + 158.9765 222790.6 999 + 163.0314 1190.3 5 + 164.0389 5456.7 24 + 172.9921 46236.1 207 + 175.0313 3552.8 15 + 176.0389 40120.8 179 + 184.9916 3353.6 15 + 186.9714 5108.2 22 + 199.0073 2505 11 + 200.9872 11432.3 51 + 203.0373 2976.2 13 + 211.0074 1538 6 + 255.0089 19431 87 + 297.0551 1414 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA0061213166PH.txt b/UFZ/MSBNK-UFZ-WANA0061213166PH.txt new file mode 100644 index 00000000000..acca4e98506 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0061213166PH.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-UFZ-WANA0061213166PH +RECORD_TITLE: Imazalil; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imazalil +CH$NAME: Enilconazole +CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H14Cl2N2O +CH$EXACT_MASS: 296.048318428 +CH$SMILES: ClC1=CC=C(C(CN2C=CN=C2)OCC=C)C(Cl)=C1 +CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 +CH$LINK: CAS 33586-66-2 +CH$LINK: CHEBI 83829 +CH$LINK: KEGG C18739 +CH$LINK: PUBCHEM CID:37175 +CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34116 +CH$LINK: COMPTOX DTXSID8024151 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.313 min +MS$FOCUSED_ION: BASE_PEAK 297.0566 +MS$FOCUSED_ION: PRECURSOR_M/Z 297.0556 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 46708960 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-3900000000-38e12aeab7d651d23d3c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0415 C4H5N+ 1 67.0417 -2.66 + 69.0445 C3H5N2+ 1 69.0447 -2.76 + 80.0494 C5H6N+ 1 80.0495 -1.54 + 81.0446 C4H5N2+ 1 81.0447 -1.37 + 82.0524 C4H6N2+ 1 82.0525 -1.25 + 82.0651 C5H8N+ 1 82.0651 -0.73 + 109.076 C6H9N2+ 1 109.076 -0.39 + 122.9993 C7H4Cl+ 1 122.9996 -2.45 + 129.0697 C10H9+ 1 129.0699 -1.27 + 137.0154 C8H6Cl+ 1 137.0153 0.75 + 138.023 C8H7Cl+ 1 138.0231 -0.81 + 141.0698 C11H9+ 1 141.0699 -0.64 + 149.0152 C9H6Cl+ 1 149.0153 -0.6 + 150.023 C9H7Cl+ 1 150.0231 -0.8 + 158.9762 C7H5Cl2+ 1 158.9763 -0.31 + 164.0385 C10H9Cl+ 1 164.0387 -1.44 + 171.9843 C8H6Cl2+ 1 171.9841 0.9 + 172.9918 C8H7Cl2+ 1 172.9919 -0.6 + 175.031 C11H8Cl+ 1 175.0309 0.51 + 176.0387 C11H9Cl+ 1 176.0387 -0.27 + 182.9766 C9H5Cl2+ 1 182.9763 1.53 + 186.971 C8H5Cl2O+ 1 186.9712 -1.13 + 200.9866 C9H7Cl2O+ 1 200.9868 -1.28 + 203.0372 C11H8ClN2+ 2 203.0371 0.58 + 255.0084 C11H9Cl2N2O+ 1 255.0086 -1.08 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 67.0415 34862.3 9 + 69.0445 1264702.1 326 + 80.0494 22070.9 5 + 81.0446 672994.1 173 + 82.0524 138391.4 35 + 82.0651 219768.2 56 + 109.076 490546.9 126 + 122.9993 32257.9 8 + 129.0697 72869.2 18 + 137.0154 76683.6 19 + 138.023 57572.3 14 + 141.0698 271696 70 + 149.0152 30897.5 7 + 150.023 88847.9 22 + 158.9762 3866326 999 + 164.0385 91426.6 23 + 171.9843 31484.9 8 + 172.9918 721811.1 186 + 175.031 44238 11 + 176.0387 408176.3 105 + 182.9766 22824.1 5 + 186.971 63156.6 16 + 200.9866 44089.6 11 + 203.0372 42937.3 11 + 255.0084 155365.7 40 +// diff --git a/UFZ/MSBNK-UFZ-WANA0061237762PH.txt b/UFZ/MSBNK-UFZ-WANA0061237762PH.txt new file mode 100644 index 00000000000..6e33fd5a884 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0061237762PH.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-UFZ-WANA0061237762PH +RECORD_TITLE: Imazalil; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imazalil +CH$NAME: Enilconazole +CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H14Cl2N2O +CH$EXACT_MASS: 296.048318428 +CH$SMILES: ClC1=CC=C(C(CN2C=CN=C2)OCC=C)C(Cl)=C1 +CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 +CH$LINK: CAS 33586-66-2 +CH$LINK: CHEBI 83829 +CH$LINK: KEGG C18739 +CH$LINK: PUBCHEM CID:37175 +CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34116 +CH$LINK: COMPTOX DTXSID8024151 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.313 min +MS$FOCUSED_ION: BASE_PEAK 297.0566 +MS$FOCUSED_ION: PRECURSOR_M/Z 297.0556 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 46708960 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-3900000000-1947b1c5435862463405 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0415 C4H5N+ 1 67.0417 -1.86 + 68.0496 C4H6N+ 1 68.0495 1.36 + 69.0446 C3H5N2+ 1 69.0447 -2.43 + 80.0493 C5H6N+ 1 80.0495 -2.2 + 81.0447 C4H5N2+ 1 81.0447 -0.9 + 82.0525 C4H6N2+ 1 82.0525 -1.07 + 82.065 C5H8N+ 1 82.0651 -1.1 + 102.0463 C8H6+ 1 102.0464 -1.05 + 109.076 C6H9N2+ 1 109.076 -0.67 + 115.0542 C9H7+ 1 115.0542 -0.53 + 122.9996 C7H4Cl+ 1 122.9996 0.28 + 125.0151 C7H6Cl+ 1 125.0153 -1.26 + 128.0619 C10H8+ 1 128.0621 -1.52 + 129.0698 C10H9+ 1 129.0699 -0.91 + 137.0154 C8H6Cl+ 1 137.0153 0.75 + 138.023 C8H7Cl+ 1 138.0231 -0.92 + 141.0698 C11H9+ 1 141.0699 -0.43 + 149.0158 C9H6Cl+ 1 149.0153 3.39 + 150.0232 C9H7Cl+ 1 150.0231 0.82 + 158.9763 C7H5Cl2+ 1 158.9763 -0.02 + 172.9919 C8H7Cl2+ 1 172.9919 -0.24 + 175.0311 C11H8Cl+ 1 175.0309 1.12 + 176.0387 C11H9Cl+ 1 176.0387 0.07 + 186.9703 C8H5Cl2O+ 2 186.9712 -4.88 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 67.0415 55418.3 15 + 68.0496 32431 8 + 69.0446 1228132.4 334 + 80.0493 51590.6 14 + 81.0447 725259.8 197 + 82.0525 205113.7 55 + 82.065 162162.4 44 + 102.0463 76113.8 20 + 109.076 265778.6 72 + 115.0542 45777.5 12 + 122.9996 95345.9 25 + 125.0151 28731.6 7 + 128.0619 24190.5 6 + 129.0698 86996.8 23 + 137.0154 92524.1 25 + 138.023 86125.3 23 + 141.0698 316316.3 86 + 149.0158 47381.3 12 + 150.0232 70495.6 19 + 158.9763 3673257 999 + 172.9919 417808.9 113 + 175.0311 40519.4 11 + 176.0387 180069.4 48 + 186.9703 23090.7 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA006125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA006125AF82PH.txt new file mode 100644 index 00000000000..de834245b20 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA006125AF82PH.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-UFZ-WANA006125AF82PH +RECORD_TITLE: Imazalil; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imazalil +CH$NAME: Enilconazole +CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H14Cl2N2O +CH$EXACT_MASS: 296.048318428 +CH$SMILES: ClC1=CC=C(C(CN2C=CN=C2)OCC=C)C(Cl)=C1 +CH$IUPAC: InChI=1S/C14H14Cl2N2O/c1-2-7-19-14(9-18-6-5-17-10-18)12-4-3-11(15)8-13(12)16/h2-6,8,10,14H,1,7,9H2 +CH$LINK: CAS 33586-66-2 +CH$LINK: CHEBI 83829 +CH$LINK: KEGG C18739 +CH$LINK: PUBCHEM CID:37175 +CH$LINK: INCHIKEY PZBPKYOVPCNPJY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34116 +CH$LINK: COMPTOX DTXSID8024151 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.313 min +MS$FOCUSED_ION: BASE_PEAK 297.0566 +MS$FOCUSED_ION: PRECURSOR_M/Z 297.0556 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 46708960 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-4900000000-046ed7c5e4d8c4022dea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0416 C4H5N+ 1 67.0417 -1.41 + 68.0492 C4H6N+ 1 68.0495 -4.02 + 69.0446 C3H5N2+ 1 69.0447 -2.32 + 81.0447 C4H5N2+ 1 81.0447 -0.81 + 82.0525 C4H6N2+ 1 82.0525 -0.79 + 82.0651 C5H8N+ 1 82.0651 -0.26 + 102.0464 C8H6+ 1 102.0464 0.22 + 109.0762 C6H9N2+ 1 109.076 1.36 + 115.0541 C9H7+ 1 115.0542 -0.67 + 122.9996 C7H4Cl+ 1 122.9996 -0.35 + 125.0152 C7H6Cl+ 1 125.0153 -0.59 + 128.0627 C10H8+ 1 128.0621 4.8 + 129.0699 C10H9+ 1 129.0699 0.15 + 137.0154 C8H6Cl+ 1 137.0153 0.75 + 138.0231 C8H7Cl+ 1 138.0231 0.3 + 141.0698 C11H9+ 1 141.0699 -0.75 + 149.0154 C9H6Cl+ 1 149.0153 0.94 + 150.023 C9H7Cl+ 1 150.0231 -0.7 + 158.9763 C7H5Cl2+ 1 158.9763 -0.12 + 171.9842 C8H6Cl2+ 1 171.9841 0.64 + 172.9918 C8H7Cl2+ 1 172.9919 -0.6 + 176.0389 C11H9Cl+ 1 176.0387 1.03 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 67.0416 71141 24 + 68.0492 29689.4 10 + 69.0446 1050110.8 357 + 81.0447 655281.1 223 + 82.0525 167017.5 56 + 82.0651 112046.3 38 + 102.0464 79096.3 26 + 109.0762 75295.5 25 + 115.0541 72253.4 24 + 122.9996 276569.2 94 + 125.0152 43263.3 14 + 128.0627 20183.1 6 + 129.0699 104213.9 35 + 137.0154 90797.5 30 + 138.0231 117199.8 39 + 141.0698 357720.4 121 + 149.0154 40372.7 13 + 150.023 43533.5 14 + 158.9763 2933397.5 999 + 171.9842 30564.4 10 + 172.9918 234367.5 79 + 176.0389 57221.9 19 +// diff --git a/UFZ/MSBNK-UFZ-WANA006311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA006311C9CFPH.txt new file mode 100644 index 00000000000..4c14e6ff1a0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA006311C9CFPH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA006311C9CFPH +RECORD_TITLE: Diflufenican; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diflufenican +CH$NAME: N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H11F5N2O2 +CH$EXACT_MASS: 394.074068692 +CH$SMILES: FC1=CC=C(NC(=O)C2=CC=CN=C2OC2=CC=CC(=C2)C(F)(F)F)C(F)=C1 +CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) +CH$LINK: CAS 83164-33-4 +CH$LINK: CHEBI 81824 +CH$LINK: KEGG C18549 +CH$LINK: PUBCHEM CID:91735 +CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82834 +CH$LINK: COMPTOX DTXSID4041494 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.129 min +MS$FOCUSED_ION: BASE_PEAK 65.0596 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.0813 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2086623.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0090000000-f3dac41acadc89e1bd73 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 122.0238 C6H4NO2+ 1 122.0237 1.34 + 178.0276 C7H4F4N+ 1 178.0274 1.11 + 198.0553 C12H8NO2+ 2 198.055 1.84 + 233.0524 C12H7F2N2O+ 2 233.0521 1.31 + 238.0472 C12H7F3NO+ 2 238.0474 -0.97 + 246.0364 C13H6F2NO2+ 1 246.0361 1.24 + 247.0443 C13H7F2NO2+ 1 247.0439 1.31 + 266.0427 C13H7F3NO2+ 1 266.0423 1.19 + 284.0531 C16H8F2NO2+ 1 284.0518 4.73 + 335.0629 C19H9F2N2O2+ 1 335.0627 0.57 + 355.0689 C19H10F3N2O2+ 1 355.0689 0.11 + 375.0746 C19H11F4N2O2+ 1 375.0751 -1.34 + 377.0698 C19H10F5N2O+ 1 377.0708 -2.7 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 122.0238 3839.2 4 + 178.0276 1413.6 1 + 198.0553 2810.2 3 + 233.0524 39073.2 47 + 238.0472 4243.2 5 + 246.0364 43116.4 52 + 247.0443 8129.4 9 + 266.0427 822432.6 999 + 284.0531 21759 26 + 335.0629 5264.3 6 + 355.0689 3066.4 3 + 375.0746 9739.5 11 + 377.0698 4879.2 5 +// diff --git a/UFZ/MSBNK-UFZ-WANA006313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA006313D9F1PH.txt new file mode 100644 index 00000000000..b1e3d675749 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA006313D9F1PH.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-UFZ-WANA006313D9F1PH +RECORD_TITLE: Diflufenican; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diflufenican +CH$NAME: N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H11F5N2O2 +CH$EXACT_MASS: 394.074068692 +CH$SMILES: FC1=CC=C(NC(=O)C2=CC=CN=C2OC2=CC=CC(=C2)C(F)(F)F)C(F)=C1 +CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) +CH$LINK: CAS 83164-33-4 +CH$LINK: CHEBI 81824 +CH$LINK: KEGG C18549 +CH$LINK: PUBCHEM CID:91735 +CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82834 +CH$LINK: COMPTOX DTXSID4041494 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.129 min +MS$FOCUSED_ION: BASE_PEAK 65.0596 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.0813 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2086623.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0090000000-032f0f26caa5c26f798c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 122.024 C6H4NO2+ 1 122.0237 3.21 + 169.0527 C11H7NO+ 3 169.0522 2.63 + 178.0278 C7H4F4N+ 2 178.0274 2.14 + 183.042 C10H6F3+ 2 183.0416 2.07 + 190.0459 C11H6F2N+ 1 190.0463 -2.05 + 210.053 C11H7F3N+ 2 210.0525 2.32 + 219.0495 C12H7F2NO+ 2 219.049 2.18 + 233.0526 C12H7F2N2O+ 2 233.0521 2.29 + 238.0479 C12H7F3NO+ 2 238.0474 2.05 + 246.0367 C13H6F2NO2+ 1 246.0361 2.48 + 247.0442 C13H7F2NO2+ 1 247.0439 0.94 + 266.043 C13H7F3NO2+ 1 266.0423 2.34 + 335.0625 C19H9F2N2O2+ 1 335.0627 -0.52 + 377.0712 C19H10F5N2O+ 1 377.0708 1.02 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 122.024 2013.7 4 + 169.0527 1146.6 2 + 178.0278 1156.8 2 + 183.042 2973.8 7 + 190.0459 1429 3 + 210.053 2060.5 4 + 219.0495 6569.7 15 + 233.0526 25147.6 59 + 238.0479 29246 69 + 246.0367 50172.3 119 + 247.0442 7210.6 17 + 266.043 419893.8 999 + 335.0625 1679.2 3 + 377.0712 4551.6 10 +// diff --git a/UFZ/MSBNK-UFZ-WANA0063155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0063155BE0PH.txt new file mode 100644 index 00000000000..3e3c38ce8b3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0063155BE0PH.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-UFZ-WANA0063155BE0PH +RECORD_TITLE: Diflufenican; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diflufenican +CH$NAME: N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H11F5N2O2 +CH$EXACT_MASS: 394.074068692 +CH$SMILES: FC1=CC=C(NC(=O)C2=CC=CN=C2OC2=CC=CC(=C2)C(F)(F)F)C(F)=C1 +CH$IUPAC: InChI=1S/C19H11F5N2O2/c20-12-6-7-16(15(21)10-12)26-17(27)14-5-2-8-25-18(14)28-13-4-1-3-11(9-13)19(22,23)24/h1-10H,(H,26,27) +CH$LINK: CAS 83164-33-4 +CH$LINK: CHEBI 81824 +CH$LINK: KEGG C18549 +CH$LINK: PUBCHEM CID:91735 +CH$LINK: INCHIKEY WYEHFWKAOXOVJD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82834 +CH$LINK: COMPTOX DTXSID4041494 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.129 min +MS$FOCUSED_ION: BASE_PEAK 65.0596 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.0813 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2086623.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0090000000-c9a62480148cda6f1c0e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 122.024 C6H4NO2+ 1 122.0237 2.96 + 169.0526 C11H7NO+ 3 169.0522 2.45 + 183.042 C10H6F3+ 2 183.0416 2.07 + 190.0466 C11H6F2N+ 2 190.0463 1.48 + 210.0528 C11H7F3N+ 2 210.0525 1.23 + 219.0495 C12H7F2NO+ 2 219.049 2.18 + 233.0526 C12H7F2N2O+ 2 233.0521 1.97 + 238.0477 C12H7F3NO+ 2 238.0474 1.15 + 246.0364 C13H6F2NO2+ 1 246.0361 1.12 + 266.0427 C13H7F3NO2+ 1 266.0423 1.31 + 284.0531 C16H8F2NO2+ 1 284.0518 4.84 + 377.0701 C19H10F5N2O+ 1 377.0708 -1.73 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 122.024 1304.2 7 + 169.0526 6102.9 36 + 183.042 13060.2 78 + 190.0466 8763.2 52 + 210.0528 8267.1 49 + 219.0495 8087.6 48 + 233.0526 14316.8 85 + 238.0477 52861.1 316 + 246.0364 49904.9 298 + 266.0427 167058.3 999 + 284.0531 8887.2 53 + 377.0701 1645.4 9 +// diff --git a/UFZ/MSBNK-UFZ-WANA006401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA006401AD6CPH.txt new file mode 100644 index 00000000000..4a58699ce28 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA006401AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA006401AD6CPH +RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Flusilazole +CH$NAME: bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H15F2N3Si +CH$EXACT_MASS: 315.10033045 +CH$SMILES: C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 +CH$LINK: CAS 4319-02-2 +CH$LINK: CHEBI 81922 +CH$LINK: KEGG C18733 +CH$LINK: PUBCHEM CID:73675 +CH$LINK: INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66326 +CH$LINK: COMPTOX DTXSID3024235 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.105 min +MS$FOCUSED_ION: BASE_PEAK 327.1709 +MS$FOCUSED_ION: PRECURSOR_M/Z 316.1076 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20970506 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0009000000-89a46b177865f76f8ae6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 316.1075 C16H16F2N3Si+ 1 316.1076 -0.43 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 316.1075 1361250 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA006403B085PH.txt b/UFZ/MSBNK-UFZ-WANA006403B085PH.txt new file mode 100644 index 00000000000..c3ebbb79cd2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA006403B085PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA006403B085PH +RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Flusilazole +CH$NAME: bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H15F2N3Si +CH$EXACT_MASS: 315.10033045 +CH$SMILES: C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 +CH$LINK: CAS 4319-02-2 +CH$LINK: CHEBI 81922 +CH$LINK: KEGG C18733 +CH$LINK: PUBCHEM CID:73675 +CH$LINK: INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66326 +CH$LINK: COMPTOX DTXSID3024235 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.105 min +MS$FOCUSED_ION: BASE_PEAK 327.1709 +MS$FOCUSED_ION: PRECURSOR_M/Z 316.1076 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20970506 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0009000000-90f42ef9cd0955e2bb5e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 247.0751 C14H13F2Si+ 1 247.0749 0.78 + 316.1075 C16H16F2N3Si+ 1 316.1076 -0.43 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 247.0751 21298.6 24 + 316.1075 852525.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA006405070APH.txt b/UFZ/MSBNK-UFZ-WANA006405070APH.txt new file mode 100644 index 00000000000..be95742d94e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA006405070APH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA006405070APH +RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Flusilazole +CH$NAME: bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H15F2N3Si +CH$EXACT_MASS: 315.10033045 +CH$SMILES: C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 +CH$LINK: CAS 4319-02-2 +CH$LINK: CHEBI 81922 +CH$LINK: KEGG C18733 +CH$LINK: PUBCHEM CID:73675 +CH$LINK: INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66326 +CH$LINK: COMPTOX DTXSID3024235 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.105 min +MS$FOCUSED_ION: BASE_PEAK 327.1709 +MS$FOCUSED_ION: PRECURSOR_M/Z 316.1076 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20970506 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0129000000-c940da7195bfd8258c83 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0543 C7H7+ 2 91.0542 1.07 + 105.0697 C3H8FN3+ 2 105.0697 0.51 + 165.07 C13H9+ 2 165.0699 0.71 + 166.0779 C13H10+ 2 166.0777 0.9 + 247.0751 C14H13F2Si+ 1 247.0749 0.78 + 316.1077 C16H16F2N3Si+ 1 316.1076 0.44 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 91.0543 1400 19 + 105.0697 2131.4 29 + 165.07 6690.1 91 + 166.0779 1823.6 24 + 247.0751 23525.3 320 + 316.1077 73346.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA006501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA006501AD6CPH.txt new file mode 100644 index 00000000000..61d3e2d4c42 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA006501AD6CPH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA006501AD6CPH +RECORD_TITLE: Trifloxystrobin; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Trifloxystrobin +CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H19F3N2O4 +CH$EXACT_MASS: 408.129691748 +CH$SMILES: CO\N=C(\C(=O)OC)C1=C(CO\N=C(/C)C2=CC=CC(=C2)C(F)(F)F)C=CC=C1 +CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ +CH$LINK: CAS 141517-21-7 +CH$LINK: CHEBI 81833 +CH$LINK: KEGG C18562 +CH$LINK: PUBCHEM CID:11664966 +CH$LINK: INCHIKEY ONCZDRURRATYFI-TVJDWZFNSA-N +CH$LINK: CHEMSPIDER 9839700 +CH$LINK: COMPTOX DTXSID4032580 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.232 min +MS$FOCUSED_ION: BASE_PEAK 252.142 +MS$FOCUSED_ION: PRECURSOR_M/Z 409.137 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3375844.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4r-0930600000-3519966d704326ab2901 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.0496 C8H6N+ 1 116.0495 0.95 + 131.0731 C9H9N+ 1 131.073 1.21 + 132.0809 C9H10N+ 1 132.0808 0.62 + 146.0603 C9H8NO+ 1 146.06 1.62 + 148.076 C9H10NO+ 1 148.0757 1.78 + 162.0917 C10H12NO+ 2 162.0913 2.31 + 186.0527 C9H7F3N+ 1 186.0525 0.93 + 206.0813 C11H12NO3+ 2 206.0812 0.74 + 409.1368 C20H20F3N2O4+ 1 409.137 -0.44 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 116.0496 18579.9 143 + 131.0731 4346.9 33 + 132.0809 7262.2 56 + 146.0603 2143.6 16 + 148.076 1092.4 8 + 162.0917 3322 25 + 186.0527 129279 999 + 206.0813 64422.8 497 + 409.1368 118611.7 916 +// diff --git a/UFZ/MSBNK-UFZ-WANA006503B085PH.txt b/UFZ/MSBNK-UFZ-WANA006503B085PH.txt new file mode 100644 index 00000000000..c6ac07ea740 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA006503B085PH.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-UFZ-WANA006503B085PH +RECORD_TITLE: Trifloxystrobin; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Trifloxystrobin +CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H19F3N2O4 +CH$EXACT_MASS: 408.129691748 +CH$SMILES: CO\N=C(\C(=O)OC)C1=C(CO\N=C(/C)C2=CC=CC(=C2)C(F)(F)F)C=CC=C1 +CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ +CH$LINK: CAS 141517-21-7 +CH$LINK: CHEBI 81833 +CH$LINK: KEGG C18562 +CH$LINK: PUBCHEM CID:11664966 +CH$LINK: INCHIKEY ONCZDRURRATYFI-TVJDWZFNSA-N +CH$LINK: CHEMSPIDER 9839700 +CH$LINK: COMPTOX DTXSID4032580 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.232 min +MS$FOCUSED_ION: BASE_PEAK 252.142 +MS$FOCUSED_ION: PRECURSOR_M/Z 409.137 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3375844.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0920000000-bc3e0d48088706348cad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0701 C8H9+ 1 105.0699 2.24 + 116.0497 C8H6N+ 1 116.0495 2.33 + 118.0647 C8H8N+ 1 118.0651 -3.84 + 131.0733 C9H9N+ 1 131.073 2.38 + 132.0811 C9H10N+ 1 132.0808 2.24 + 146.0604 C9H8NO+ 1 146.06 2.35 + 148.0764 C9H10NO+ 2 148.0757 4.76 + 162.0917 C10H12NO+ 2 162.0913 2.12 + 186.0529 C9H7F3N+ 1 186.0525 2.07 + 206.0816 C11H12NO3+ 2 206.0812 1.92 + 409.1371 C20H20F3N2O4+ 1 409.137 0.38 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 105.0701 2831.3 6 + 116.0497 81784.8 181 + 118.0647 1391.4 3 + 131.0733 24799.9 55 + 132.0811 39134.7 86 + 146.0604 5744.6 12 + 148.0764 1482.4 3 + 162.0917 27899.3 62 + 186.0529 449501.1 999 + 206.0816 185506.6 412 + 409.1371 10297.3 22 +// diff --git a/UFZ/MSBNK-UFZ-WANA006505070APH.txt b/UFZ/MSBNK-UFZ-WANA006505070APH.txt new file mode 100644 index 00000000000..3c5549376a7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA006505070APH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA006505070APH +RECORD_TITLE: Trifloxystrobin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Trifloxystrobin +CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H19F3N2O4 +CH$EXACT_MASS: 408.129691748 +CH$SMILES: CO\N=C(\C(=O)OC)C1=C(CO\N=C(/C)C2=CC=CC(=C2)C(F)(F)F)C=CC=C1 +CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ +CH$LINK: CAS 141517-21-7 +CH$LINK: CHEBI 81833 +CH$LINK: KEGG C18562 +CH$LINK: PUBCHEM CID:11664966 +CH$LINK: INCHIKEY ONCZDRURRATYFI-TVJDWZFNSA-N +CH$LINK: CHEMSPIDER 9839700 +CH$LINK: COMPTOX DTXSID4032580 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.232 min +MS$FOCUSED_ION: BASE_PEAK 252.142 +MS$FOCUSED_ION: PRECURSOR_M/Z 409.137 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3375844.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0920000000-0fb2cb4091e71d044782 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0702 C8H9+ 1 105.0699 2.75 + 116.0498 C8H6N+ 1 116.0495 2.72 + 118.0654 C8H8N+ 1 118.0651 2.1 + 130.0648 C9H8N+ 1 130.0651 -2.54 + 131.0733 C9H9N+ 1 131.073 2.72 + 132.0811 C9H10N+ 1 132.0808 2.7 + 146.0604 C9H8NO+ 1 146.06 2.35 + 147.0681 C9H9NO+ 1 147.0679 1.59 + 148.0757 C9H10NO+ 1 148.0757 0.23 + 162.0918 C10H12NO+ 2 162.0913 2.87 + 175.0623 C10H9NO2+ 1 175.0628 -2.51 + 178.0874 C7H13FNO3+ 1 178.0874 -0.13 + 186.053 C9H7F3N+ 1 186.0525 2.48 + 206.0817 C11H12NO3+ 2 206.0812 2.37 + 253.0001 C14F3N2+ 1 253.0008 -2.87 + 254.0034 C17HFNO+ 2 254.0037 -1.08 + 340.0403 C18H8F2NO4+ 1 340.0416 -3.7 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 105.0702 6371.9 15 + 116.0498 84847.8 200 + 118.0654 4435.4 10 + 130.0648 1201.3 2 + 131.0733 55391.2 130 + 132.0811 48361 114 + 146.0604 17431 41 + 147.0681 3551.7 8 + 148.0757 2005.2 4 + 162.0918 18603.1 43 + 175.0623 1992.1 4 + 178.0874 1152.1 2 + 186.053 422650 999 + 206.0817 128264.6 303 + 253.0001 10511.8 24 + 254.0034 12438.8 29 + 340.0403 3071.2 7 +// diff --git a/UFZ/MSBNK-UFZ-WANA006511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA006511C9CFPH.txt new file mode 100644 index 00000000000..b2f09ee1f72 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA006511C9CFPH.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-UFZ-WANA006511C9CFPH +RECORD_TITLE: Trifloxystrobin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Trifloxystrobin +CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H19F3N2O4 +CH$EXACT_MASS: 408.129691748 +CH$SMILES: CO\N=C(\C(=O)OC)C1=C(CO\N=C(/C)C2=CC=CC(=C2)C(F)(F)F)C=CC=C1 +CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ +CH$LINK: CAS 141517-21-7 +CH$LINK: CHEBI 81833 +CH$LINK: KEGG C18562 +CH$LINK: PUBCHEM CID:11664966 +CH$LINK: INCHIKEY ONCZDRURRATYFI-TVJDWZFNSA-N +CH$LINK: CHEMSPIDER 9839700 +CH$LINK: COMPTOX DTXSID4032580 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.183 min +MS$FOCUSED_ION: BASE_PEAK 409.1375 +MS$FOCUSED_ION: PRECURSOR_M/Z 409.137 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11915940 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0910000000-299c8b1c6542f666b45c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0541 C7H7+ 1 91.0542 -1.22 + 105.0699 C8H9+ 1 105.0699 0.08 + 116.0494 C8H6N+ 1 116.0495 -0.32 + 117.0573 C8H7N+ 1 117.0573 -0.38 + 118.065 C8H8N+ 1 118.0651 -0.96 + 119.049 C8H7O+ 1 119.0491 -0.84 + 130.0651 C9H8N+ 1 130.0651 -0.19 + 131.0729 C9H9N+ 1 131.073 -0.3 + 132.0443 C8H6NO+ 1 132.0444 -0.93 + 132.0807 C9H10N+ 1 132.0808 -0.3 + 134.0599 C8H8NO+ 1 134.06 -1.03 + 143.0366 C9H5NO+ 1 143.0366 0.37 + 145.0258 C7H4F3+ 1 145.026 -1.15 + 146.06 C9H8NO+ 1 146.06 -0.16 + 147.0676 C9H9NO+ 1 147.0679 -1.82 + 148.0755 C9H10NO+ 1 148.0757 -1.19 + 161.0475 C9H7NO2+ 2 161.0471 2.37 + 162.0913 C10H12NO+ 1 162.0913 -0.06 + 173.0321 C7H4F3N2+ 1 173.0321 0.03 + 174.055 C10H8NO2+ 1 174.055 0.18 + 175.0628 C10H9NO2+ 1 175.0628 0.27 + 178.0861 C10H12NO2+ 1 178.0863 -0.65 + 186.0525 C9H7F3N+ 1 186.0525 -0.21 + 187.0557 C12H8FO+ 2 187.0554 1.88 + 206.0812 C11H12NO3+ 1 206.0812 0.05 + 207.0846 C6H14F3O4+ 2 207.0839 3.74 + 216.0055 C12HF3N+ 1 216.0056 -0.16 + 254.0027 C20N+ 2 254.0025 0.88 + 254.9967 C13H2FNO4+ 1 254.9962 1.9 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 91.0541 10791.5 10 + 105.0699 21556.1 21 + 116.0494 219690.2 214 + 117.0573 14351.4 13 + 118.065 27280.1 26 + 119.049 7445.3 7 + 130.0651 8386.5 8 + 131.0729 184939.5 180 + 132.0443 13784.1 13 + 132.0807 118595.9 115 + 134.0599 3824 3 + 143.0366 5743.5 5 + 145.0258 24449.4 23 + 146.06 111120.7 108 + 147.0676 19265 18 + 148.0755 9507.1 9 + 161.0475 6144.9 5 + 162.0913 21145.5 20 + 173.0321 31787.8 30 + 174.055 4475.2 4 + 175.0628 13677.4 13 + 178.0861 11532.5 11 + 186.0525 1025003.9 999 + 187.0557 40513.8 39 + 206.0812 195727.3 190 + 207.0846 9786.6 9 + 216.0055 3643.3 3 + 254.0027 20251.3 19 + 254.9967 19383.2 18 +// diff --git a/UFZ/MSBNK-UFZ-WANA006513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA006513D9F1PH.txt new file mode 100644 index 00000000000..2ff2ef74ef9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA006513D9F1PH.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-UFZ-WANA006513D9F1PH +RECORD_TITLE: Trifloxystrobin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Trifloxystrobin +CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H19F3N2O4 +CH$EXACT_MASS: 408.129691748 +CH$SMILES: CO\N=C(\C(=O)OC)C1=C(CO\N=C(/C)C2=CC=CC(=C2)C(F)(F)F)C=CC=C1 +CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ +CH$LINK: CAS 141517-21-7 +CH$LINK: CHEBI 81833 +CH$LINK: KEGG C18562 +CH$LINK: PUBCHEM CID:11664966 +CH$LINK: INCHIKEY ONCZDRURRATYFI-TVJDWZFNSA-N +CH$LINK: CHEMSPIDER 9839700 +CH$LINK: COMPTOX DTXSID4032580 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.183 min +MS$FOCUSED_ION: BASE_PEAK 409.1375 +MS$FOCUSED_ION: PRECURSOR_M/Z 409.137 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11915940 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-0a3832e2785ea19b9354 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0543 C7H7+ 1 91.0542 0.87 + 103.0544 C8H7+ 1 103.0542 1.95 + 105.07 C8H9+ 1 105.0699 1.24 + 115.0545 C9H7+ 1 115.0542 2.1 + 116.0496 C8H6N+ 1 116.0495 1.06 + 117.0575 C8H7N+ 1 117.0573 1.38 + 118.0652 C8H8N+ 1 118.0651 0.79 + 119.0492 C8H7O+ 1 119.0491 0.19 + 130.0654 C9H8N+ 1 130.0651 2.04 + 131.0731 C9H9N+ 1 131.073 1.21 + 132.0445 C8H6NO+ 1 132.0444 0.58 + 132.0809 C9H10N+ 1 132.0808 1.09 + 133.0522 C8H7NO+ 1 133.0522 0.23 + 134.0601 C8H8NO+ 1 134.06 0.34 + 143.0368 C9H5NO+ 1 143.0366 1.65 + 145.0261 C7H4F3+ 1 145.026 1.06 + 146.0602 C9H8NO+ 1 146.06 1.2 + 147.068 C9H9NO+ 1 147.0679 0.67 + 148.0758 C9H10NO+ 1 148.0757 0.76 + 161.0472 C9H7NO2+ 1 161.0471 0.57 + 162.0917 C10H12NO+ 2 162.0913 2.2 + 163.0365 C7H6F3O+ 1 163.0365 0.05 + 173.0323 C7H4F3N2+ 1 173.0321 1.18 + 174.0547 C10H8NO2+ 1 174.055 -1.66 + 175.0633 C10H9NO2+ 2 175.0628 2.89 + 178.0864 C10H12NO2+ 1 178.0863 0.8 + 186.0527 C9H7F3N+ 1 186.0525 1.1 + 187.0562 C9H9F2O2+ 2 187.0565 -1.79 + 206.0814 C11H12NO3+ 2 206.0812 1.31 + 253 C14F3N2+ 1 253.0008 -3.3 + 254.0032 C17HFNO+ 2 254.0037 -1.81 + 254.9971 C13H2FNO4+ 1 254.9962 3.46 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 91.0543 12744.1 29 + 103.0544 1287.8 2 + 105.07 10839.6 24 + 115.0545 1421.4 3 + 116.0496 113330.4 258 + 117.0575 19531.6 44 + 118.0652 22267.4 50 + 119.0492 6272 14 + 130.0654 7179.1 16 + 131.0731 103119.4 235 + 132.0445 10607.1 24 + 132.0809 46472.2 106 + 133.0522 1516.8 3 + 134.0601 2201.1 5 + 143.0368 4367.6 9 + 145.0261 59735.2 136 + 146.0602 63113.7 144 + 147.068 13492.4 30 + 148.0758 3910.9 8 + 161.0472 7975.9 18 + 162.0917 2344.9 5 + 163.0365 1516.1 3 + 173.0323 59880.2 136 + 174.0547 2373 5 + 175.0633 6006 13 + 178.0864 3913.5 8 + 186.0527 437207.2 999 + 187.0562 4480.5 10 + 206.0814 34034 77 + 253 13937.8 31 + 254.0032 23133.2 52 + 254.9971 11063 25 +// diff --git a/UFZ/MSBNK-UFZ-WANA0065155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0065155BE0PH.txt new file mode 100644 index 00000000000..dabe5e13cc2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0065155BE0PH.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-UFZ-WANA0065155BE0PH +RECORD_TITLE: Trifloxystrobin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Trifloxystrobin +CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H19F3N2O4 +CH$EXACT_MASS: 408.129691748 +CH$SMILES: CO\N=C(\C(=O)OC)C1=C(CO\N=C(/C)C2=CC=CC(=C2)C(F)(F)F)C=CC=C1 +CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ +CH$LINK: CAS 141517-21-7 +CH$LINK: CHEBI 81833 +CH$LINK: KEGG C18562 +CH$LINK: PUBCHEM CID:11664966 +CH$LINK: INCHIKEY ONCZDRURRATYFI-TVJDWZFNSA-N +CH$LINK: CHEMSPIDER 9839700 +CH$LINK: COMPTOX DTXSID4032580 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.183 min +MS$FOCUSED_ION: BASE_PEAK 409.1375 +MS$FOCUSED_ION: PRECURSOR_M/Z 409.137 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11915940 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000j-0900000000-4cc9afdc47767256ac2b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0546 C7H7+ 1 91.0542 4.14 + 103.0545 C8H7+ 1 103.0542 3.06 + 105.0703 C8H9+ 1 105.0699 3.79 + 115.0546 C9H7+ 1 115.0542 2.96 + 116.0499 C8H6N+ 1 116.0495 3.69 + 117.0577 C8H7N+ 1 117.0573 3.6 + 118.0655 C8H8N+ 1 118.0651 3.44 + 119.0497 C8H7O+ 1 119.0491 4.29 + 130.0656 C9H8N+ 2 130.0651 3.91 + 131.0734 C9H9N+ 1 131.073 3.54 + 132.0448 C8H6NO+ 1 132.0444 3.35 + 132.0812 C9H10N+ 1 132.0808 3.51 + 133.0528 C8H7NO+ 2 133.0522 4.47 + 134.0605 C8H8NO+ 2 134.06 3.64 + 143.0372 C9H5NO+ 2 143.0366 4.11 + 145.0265 C7H4F3+ 1 145.026 3.58 + 146.0606 C9H8NO+ 2 146.06 3.5 + 147.0684 C9H9NO+ 2 147.0679 3.57 + 148.0763 C9H10NO+ 2 148.0757 3.86 + 161.0477 C9H7NO2+ 2 161.0471 3.7 + 163.0373 C7H6F3O+ 1 163.0365 4.91 + 173.0327 C7H4F3N2+ 1 173.0321 3.65 + 175.0636 C10H9NO2+ 2 175.0628 4.55 + 178.0869 C10H12NO2+ 2 178.0863 3.63 + 186.0531 C9H7F3N+ 1 186.0525 3.4 + 206.0819 C11H12NO3+ 2 206.0812 3.68 + 253.0004 C14F3N2+ 1 253.0008 -1.55 + 254.0037 C17HFNO+ 3 254.0037 0.17 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 91.0546 23179.8 65 + 103.0545 4241.5 12 + 105.0703 11252.7 31 + 115.0546 2237.9 6 + 116.0499 133984.2 380 + 117.0577 36560.2 103 + 118.0655 31759.9 90 + 119.0497 9181.5 26 + 130.0656 16356.6 46 + 131.0734 122215.9 347 + 132.0448 16266.1 46 + 132.0812 35359.1 100 + 133.0528 1188.2 3 + 134.0605 1506.7 4 + 143.0372 7478.3 21 + 145.0265 206397 586 + 146.0606 49360.9 140 + 147.0684 17098.5 48 + 148.0763 3170.7 9 + 161.0477 12315.6 35 + 163.0373 2796.8 7 + 173.0327 114707.2 326 + 175.0636 3796.6 10 + 178.0869 2722.4 7 + 186.0531 351368.1 999 + 206.0819 8342.6 23 + 253.0004 10029.9 28 + 254.0037 21420.5 60 +// diff --git a/UFZ/MSBNK-UFZ-WANA0065213166PH.txt b/UFZ/MSBNK-UFZ-WANA0065213166PH.txt new file mode 100644 index 00000000000..de655c90f20 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0065213166PH.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-UFZ-WANA0065213166PH +RECORD_TITLE: Trifloxystrobin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Trifloxystrobin +CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H19F3N2O4 +CH$EXACT_MASS: 408.129691748 +CH$SMILES: CO\N=C(\C(=O)OC)C1=C(CO\N=C(/C)C2=CC=CC(=C2)C(F)(F)F)C=CC=C1 +CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ +CH$LINK: CAS 141517-21-7 +CH$LINK: CHEBI 81833 +CH$LINK: KEGG C18562 +CH$LINK: PUBCHEM CID:11664966 +CH$LINK: INCHIKEY ONCZDRURRATYFI-TVJDWZFNSA-N +CH$LINK: CHEMSPIDER 9839700 +CH$LINK: COMPTOX DTXSID4032580 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.200 min +MS$FOCUSED_ION: BASE_PEAK 409.1376 +MS$FOCUSED_ION: PRECURSOR_M/Z 409.137 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6942883 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kb-0900000000-9f55772735025bce281a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0542 C6H7+ 1 79.0542 -0.36 + 89.0385 C7H5+ 1 89.0386 -0.39 + 90.0464 C7H6+ 1 90.0464 0.28 + 91.0542 C7H7+ 1 91.0542 -0.4 + 103.0542 C8H7+ 1 103.0542 -0.15 + 104.062 C8H8+ 1 104.0621 -0.88 + 105.0698 C8H9+ 1 105.0699 -0.37 + 115.0419 C8H5N+ 1 115.0417 1.88 + 116.0495 C8H6N+ 1 116.0495 -0.04 + 117.0573 C8H7N+ 1 117.0573 -0.24 + 118.0651 C8H8N+ 1 118.0651 -0.17 + 119.0491 C8H7O+ 1 119.0491 -0.06 + 119.0605 C7H7N2+ 1 119.0604 1.19 + 123.0355 C6H4FN2+ 1 123.0353 1.2 + 128.0497 C9H6N+ 1 128.0495 1.84 + 130.0651 C9H8N+ 1 130.0651 -0.06 + 131.0729 C9H9N+ 1 131.073 -0.29 + 132.0444 C8H6NO+ 1 132.0444 -0.22 + 132.0807 C9H10N+ 1 132.0808 -0.28 + 133.052 C8H7NO+ 1 133.0522 -1.36 + 134.0601 C8H8NO+ 1 134.06 0.14 + 141.0025 C3H2F3NO2+ 2 141.0032 -4.78 + 143.0365 C9H5NO+ 1 143.0366 -0.14 + 145.0259 C7H4F3+ 1 145.026 -0.19 + 146.0599 C9H8NO+ 1 146.06 -0.77 + 147.0678 C9H9NO+ 1 147.0679 -0.66 + 152.0626 C12H8+ 2 152.0621 3.36 + 161.0472 C9H7NO2+ 1 161.0471 0.22 + 163.0368 C7H6F3O+ 1 163.0365 1.96 + 173.0321 C7H4F3N2+ 1 173.0321 0.1 + 186.0525 C9H7F3N+ 1 186.0525 -0.14 + 189.0424 C10H7NO3+ 2 189.042 2.09 + 206.0805 C11H12NO3+ 1 206.0812 -3.31 + 253 C14F3N2+ 1 253.0008 -3.28 + 254.003 C17HFNO+ 2 254.0037 -2.45 + 254.9975 C13H2FNO4+ 1 254.9962 4.85 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 79.0542 2569.8 7 + 89.0385 11793.4 32 + 90.0464 6667.4 18 + 91.0542 36508.2 100 + 103.0542 3088.4 8 + 104.062 2508.5 6 + 105.0698 11229.2 31 + 115.0419 2789.9 7 + 116.0495 128777.8 355 + 117.0573 45260.4 125 + 118.0651 38915.4 107 + 119.0491 8847.5 24 + 119.0605 1959.7 5 + 123.0355 2979.8 8 + 128.0497 1672.5 4 + 130.0651 28847.1 79 + 131.0729 109619.9 302 + 132.0444 25309.1 69 + 132.0807 20953.9 57 + 133.052 2176.7 6 + 134.0601 2337.3 6 + 141.0025 1631.9 4 + 143.0365 9279.2 25 + 145.0259 361673.4 999 + 146.0599 32920.4 90 + 147.0678 12465.3 34 + 152.0626 1427.7 3 + 161.0472 13195.2 36 + 163.0368 2425.6 6 + 173.0321 100643.6 277 + 186.0525 157178.6 434 + 189.0424 1623.6 4 + 206.0805 1819.5 5 + 253 4981.1 13 + 254.003 8134.2 22 + 254.9975 4269.7 11 +// diff --git a/UFZ/MSBNK-UFZ-WANA0065237762PH.txt b/UFZ/MSBNK-UFZ-WANA0065237762PH.txt new file mode 100644 index 00000000000..fbde7b59ed1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0065237762PH.txt @@ -0,0 +1,122 @@ +ACCESSION: MSBNK-UFZ-WANA0065237762PH +RECORD_TITLE: Trifloxystrobin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Trifloxystrobin +CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H19F3N2O4 +CH$EXACT_MASS: 408.129691748 +CH$SMILES: CO\N=C(\C(=O)OC)C1=C(CO\N=C(/C)C2=CC=CC(=C2)C(F)(F)F)C=CC=C1 +CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ +CH$LINK: CAS 141517-21-7 +CH$LINK: CHEBI 81833 +CH$LINK: KEGG C18562 +CH$LINK: PUBCHEM CID:11664966 +CH$LINK: INCHIKEY ONCZDRURRATYFI-TVJDWZFNSA-N +CH$LINK: CHEMSPIDER 9839700 +CH$LINK: COMPTOX DTXSID4032580 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.200 min +MS$FOCUSED_ION: BASE_PEAK 409.1376 +MS$FOCUSED_ION: PRECURSOR_M/Z 409.137 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6942883 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-7c17a7a0e70ee49d89a7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0387 C5H5+ 1 65.0386 1.9 + 79.0544 C6H7+ 1 79.0542 2.73 + 89.039 C7H5+ 1 89.0386 4.32 + 90.0468 C7H6+ 1 90.0464 4.51 + 91.0546 C7H7+ 1 91.0542 4.29 + 103.0546 C8H7+ 1 103.0542 3.4 + 104.0499 C7H6N+ 1 104.0495 3.84 + 104.0625 C8H8+ 1 104.0621 4.17 + 105.0452 C6H5N2+ 1 105.0447 4.91 + 105.0703 C8H9+ 1 105.0699 4.42 + 115.0422 C8H5N+ 1 115.0417 4.66 + 115.0553 C6H8FO+ 1 115.0554 -0.19 + 116.05 C8H6N+ 1 116.0495 4.23 + 117.0578 C8H7N+ 1 117.0573 4 + 118.0656 C8H8N+ 1 118.0651 3.83 + 119.0496 C8H7O+ 1 119.0491 3.91 + 119.0606 C7H7N2+ 1 119.0604 1.96 + 123.0359 C6H4FN2+ 2 123.0353 4.55 + 125.0202 C7H3F2+ 1 125.0197 3.69 + 128.0495 C9H6N+ 1 128.0495 0.41 + 130.0657 C9H8N+ 2 130.0651 4.16 + 131.0735 C9H9N+ 2 131.073 4.02 + 132.0449 C8H6NO+ 2 132.0444 3.83 + 132.0813 C9H10N+ 2 132.0808 4.22 + 133.0528 C8H7NO+ 2 133.0522 4.49 + 134.0604 C8H8NO+ 1 134.06 2.75 + 139.0066 C6H2FNO2+ 1 139.0064 1.32 + 141.0028 C3H2F3NO2+ 1 141.0032 -2.72 + 145.0265 C7H4F3+ 1 145.026 3.92 + 146.0605 C9H8NO+ 2 146.06 3.41 + 147.0682 C9H9NO+ 1 147.0679 2.04 + 148.0765 C6H11FNO2+ 1 148.0768 -1.99 + 152.0619 C12H8+ 1 152.0621 -0.95 + 161.0477 C9H7NO2+ 2 161.0471 3.44 + 173.0329 C7H4F3N2+ 1 173.0321 4.34 + 186.0532 C9H7F3N+ 1 186.0525 3.97 + 253.0007 C14F3N2+ 1 253.0008 -0.62 + 254.0041 C17HFNO+ 2 254.0037 1.75 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 65.0387 1445.9 3 + 79.0544 3741.8 8 + 89.039 26502.3 59 + 90.0468 11968.9 26 + 91.0546 38808.7 87 + 103.0546 4439.8 9 + 104.0499 2478.5 5 + 104.0625 4426.6 9 + 105.0452 2417.9 5 + 105.0703 7244 16 + 115.0422 8198.1 18 + 115.0553 1512.3 3 + 116.05 111486.3 249 + 117.0578 46684.3 104 + 118.0656 37114.3 83 + 119.0496 6051.2 13 + 119.0606 2238.8 5 + 123.0359 13078.3 29 + 125.0202 5548.9 12 + 128.0495 1528.1 3 + 130.0657 39858.7 89 + 131.0735 81580.8 182 + 132.0449 19043.7 42 + 132.0813 11366.7 25 + 133.0528 2028.9 4 + 134.0604 1417.1 3 + 139.0066 1493.2 3 + 141.0028 2363.3 5 + 145.0265 445519.4 999 + 146.0605 21738.9 48 + 147.0682 4008.2 8 + 148.0765 2034 4 + 152.0619 1577.1 3 + 161.0477 5980.1 13 + 173.0329 54035.5 121 + 186.0532 59342.8 133 + 253.0007 1775.7 3 + 254.0041 2947.9 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA006525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA006525AF82PH.txt new file mode 100644 index 00000000000..e8befaac593 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA006525AF82PH.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-UFZ-WANA006525AF82PH +RECORD_TITLE: Trifloxystrobin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Trifloxystrobin +CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H19F3N2O4 +CH$EXACT_MASS: 408.129691748 +CH$SMILES: CO\N=C(\C(=O)OC)C1=C(CO\N=C(/C)C2=CC=CC(=C2)C(F)(F)F)C=CC=C1 +CH$IUPAC: InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+ +CH$LINK: CAS 141517-21-7 +CH$LINK: CHEBI 81833 +CH$LINK: KEGG C18562 +CH$LINK: PUBCHEM CID:11664966 +CH$LINK: INCHIKEY ONCZDRURRATYFI-TVJDWZFNSA-N +CH$LINK: CHEMSPIDER 9839700 +CH$LINK: COMPTOX DTXSID4032580 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.200 min +MS$FOCUSED_ION: BASE_PEAK 409.1376 +MS$FOCUSED_ION: PRECURSOR_M/Z 409.137 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6942883 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-1900000000-55ff12c7b296b1ebd910 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0387 C5H5+ 1 65.0386 2.02 + 79.0544 C6H7+ 1 79.0542 2.73 + 89.0389 C7H5+ 1 89.0386 3.98 + 90.0468 C7H6+ 1 90.0464 4.26 + 91.0546 C7H7+ 1 91.0542 4.21 + 103.0546 C8H7+ 1 103.0542 4.07 + 104.0498 C7H6N+ 1 104.0495 3.03 + 105.0448 C6H5N2+ 1 105.0447 1.14 + 105.0703 C8H9+ 1 105.0699 4.28 + 115.0421 C8H5N+ 1 115.0417 3.93 + 115.0548 C6H8FO+ 2 115.0554 -4.96 + 116.05 C8H6N+ 1 116.0495 4.17 + 117.0578 C8H7N+ 1 117.0573 4.26 + 118.0656 C8H8N+ 1 118.0651 3.83 + 119.0495 C8H7O+ 1 119.0491 2.63 + 123.0358 C6H4FN2+ 1 123.0353 4.11 + 125.0203 C7H3F2+ 2 125.0197 4.3 + 130.0657 C9H8N+ 2 130.0651 4.16 + 131.0735 C9H9N+ 2 131.073 3.9 + 132.045 C8H6NO+ 2 132.0444 4.52 + 132.0814 C9H10N+ 2 132.0808 4.45 + 133.0528 C8H7NO+ 2 133.0522 4.14 + 139.0064 C6H2FNO2+ 1 139.0064 -0.32 + 141.0034 C3H2F3NO2+ 1 141.0032 1.28 + 143.0371 C9H5NO+ 2 143.0366 3.49 + 145.0265 C7H4F3+ 1 145.026 4.02 + 146.0605 C9H8NO+ 2 146.06 3.2 + 147.0684 C9H9NO+ 2 147.0679 3.49 + 152.0627 C12H8+ 2 152.0621 4.56 + 161.0476 C9H7NO2+ 2 161.0471 2.68 + 173.0329 C7H4F3N2+ 1 173.0321 4.6 + 186.0532 C9H7F3N+ 1 186.0525 3.56 + 189.0425 C10H7NO3+ 2 189.042 2.57 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 65.0387 1650.8 5 + 79.0544 2005.4 6 + 89.0389 33706.6 105 + 90.0468 15755.7 49 + 91.0546 29231.2 91 + 103.0546 4267.7 13 + 104.0498 2609.1 8 + 105.0448 1789.4 5 + 105.0703 3497.2 10 + 115.0421 10631.7 33 + 115.0548 1513.7 4 + 116.05 69704.7 218 + 117.0578 31541 98 + 118.0656 24586.5 77 + 119.0495 2794.4 8 + 123.0358 26189 82 + 125.0203 10734.6 33 + 130.0657 34445 107 + 131.0735 41420.6 129 + 132.045 13605.8 42 + 132.0814 5945.9 18 + 133.0528 1030.6 3 + 139.0064 3073.2 9 + 141.0034 2975.9 9 + 143.0371 2635.8 8 + 145.0265 318651.8 999 + 146.0605 8977.5 28 + 147.0684 1177.8 3 + 152.0627 1214.7 3 + 161.0476 2708.1 8 + 173.0329 14899.7 46 + 186.0532 13362.2 41 + 189.0425 1051.6 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA006701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA006701AD6CPH.txt new file mode 100644 index 00000000000..111fb6a42cb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA006701AD6CPH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA006701AD6CPH +RECORD_TITLE: Propoxycarbazone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propoxycarbazone +CH$NAME: methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18N4O7S +CH$EXACT_MASS: 398.089619916 +CH$SMILES: CCCOC1=NN(C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C(=O)N1C +CH$IUPAC: InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21) +CH$LINK: CAS 145026-81-9 +CH$LINK: PUBCHEM CID:177355 +CH$LINK: INCHIKEY JTHMVYBOQLDDIY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 154427 +CH$LINK: COMPTOX DTXSID8037704 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.385 min +MS$FOCUSED_ION: BASE_PEAK 256.1101 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.0969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4295642.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05mk-0902000000-1702f60a6ff4a9140a51 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.0456 C3H6N3O2+ 1 116.0455 1.69 + 158.0926 C6H12N3O2+ 2 158.0924 1.5 + 169.0092 C2H5N2O7+ 1 169.0091 0.62 + 199.0061 C8H7O4S+ 2 199.006 0.94 + 215.1145 C8H15N4O3+ 2 215.1139 2.9 + 325.0238 C11H9N4O6S+ 2 325.0237 0.18 + 367.0706 C14H15N4O6S+ 1 367.0707 -0.09 + 399.0969 C15H19N4O7S+ 1 399.0969 0.03 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 116.0456 19141.8 393 + 158.0926 37743.6 776 + 169.0092 1125.3 23 + 199.0061 48570.3 999 + 215.1145 2844.8 58 + 325.0238 1399.6 28 + 367.0706 19068.4 392 + 399.0969 4405.3 90 +// diff --git a/UFZ/MSBNK-UFZ-WANA006703B085PH.txt b/UFZ/MSBNK-UFZ-WANA006703B085PH.txt new file mode 100644 index 00000000000..2d9edfb1c1d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA006703B085PH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA006703B085PH +RECORD_TITLE: Propoxycarbazone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propoxycarbazone +CH$NAME: methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18N4O7S +CH$EXACT_MASS: 398.089619916 +CH$SMILES: CCCOC1=NN(C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C(=O)N1C +CH$IUPAC: InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21) +CH$LINK: CAS 145026-81-9 +CH$LINK: PUBCHEM CID:177355 +CH$LINK: INCHIKEY JTHMVYBOQLDDIY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 154427 +CH$LINK: COMPTOX DTXSID8037704 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.385 min +MS$FOCUSED_ION: BASE_PEAK 256.1101 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.0969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4295642.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4j-0900000000-60dc94af702d9a2c2d83 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.0456 C3H6N3O2+ 1 116.0455 1.56 + 135.0437 C8H7O2+ 2 135.0441 -2.57 + 156.0768 C6H10N3O2+ 2 156.0768 0.35 + 158.0927 C6H12N3O2+ 2 158.0924 1.6 + 184.0721 CH16N2O6S+ 2 184.0724 -1.52 + 199.0062 C8H7O4S+ 2 199.006 1.09 + 209.9859 C8H4NO4S+ 1 209.9856 1.62 + 325.0241 C11H9N4O6S+ 2 325.0237 1.03 + 367.0695 C14H15N4O6S+ 1 367.0707 -3.33 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 116.0456 29518.6 460 + 135.0437 1061.8 16 + 156.0768 1941.3 30 + 158.0927 61647.2 962 + 184.0721 2021.3 31 + 199.0062 63985.4 999 + 209.9859 14977.8 233 + 325.0241 2662.9 41 + 367.0695 4666.2 72 +// diff --git a/UFZ/MSBNK-UFZ-WANA006705070APH.txt b/UFZ/MSBNK-UFZ-WANA006705070APH.txt new file mode 100644 index 00000000000..25ab75fcfb1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA006705070APH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA006705070APH +RECORD_TITLE: Propoxycarbazone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propoxycarbazone +CH$NAME: methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18N4O7S +CH$EXACT_MASS: 398.089619916 +CH$SMILES: CCCOC1=NN(C(=O)NS(=O)(=O)C2=CC=CC=C2C(=O)OC)C(=O)N1C +CH$IUPAC: InChI=1S/C15H18N4O7S/c1-4-9-26-14-16-19(15(22)18(14)2)13(21)17-27(23,24)11-8-6-5-7-10(11)12(20)25-3/h5-8H,4,9H2,1-3H3,(H,17,21) +CH$LINK: CAS 145026-81-9 +CH$LINK: PUBCHEM CID:177355 +CH$LINK: INCHIKEY JTHMVYBOQLDDIY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 154427 +CH$LINK: COMPTOX DTXSID8037704 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.385 min +MS$FOCUSED_ION: BASE_PEAK 256.1101 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.0969 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4295642.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05mk-0910000000-f81ad375395cc5c918ee +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.0457 C3H6N3O2+ 1 116.0455 1.95 + 135.0439 C8H7O2+ 2 135.0441 -1.21 + 156.0768 C6H10N3O2+ 2 156.0768 0.35 + 158.0927 C6H12N3O2+ 2 158.0924 1.79 + 199.0063 C8H7O4S+ 2 199.006 1.48 + 209.9858 C8H4NO4S+ 1 209.9856 1.4 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 116.0457 32295.1 633 + 135.0439 2159.3 42 + 156.0768 2479.3 48 + 158.0927 30282.7 594 + 199.0063 50917.7 999 + 209.9858 18283.3 358 +// diff --git a/UFZ/MSBNK-UFZ-WANA007301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA007301AD6CPH.txt new file mode 100644 index 00000000000..9e28dd954dc --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA007301AD6CPH.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-UFZ-WANA007301AD6CPH +RECORD_TITLE: 2-Methylbenzothiazole; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Methylbenzothiazole +CH$NAME: 2-methyl-1,3-benzothiazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H7NS +CH$EXACT_MASS: 149.029920224 +CH$SMILES: CC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3 +CH$LINK: CAS 120-75-2 +CH$LINK: PUBCHEM CID:8446 +CH$LINK: INCHIKEY DXYYSGDWQCSKKO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8138 +CH$LINK: COMPTOX DTXSID8049208 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.228 min +MS$FOCUSED_ION: BASE_PEAK 221.0751 +MS$FOCUSED_ION: PRECURSOR_M/Z 150.0372 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12095769 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0900000000-a41eaf40cec954bac8eb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 150.0372 C8H8NS+ 1 150.0372 -0.16 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 150.0372 2216554.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA007303B085PH.txt b/UFZ/MSBNK-UFZ-WANA007303B085PH.txt new file mode 100644 index 00000000000..8b6872aa5c0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA007303B085PH.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-UFZ-WANA007303B085PH +RECORD_TITLE: 2-Methylbenzothiazole; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Methylbenzothiazole +CH$NAME: 2-methyl-1,3-benzothiazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H7NS +CH$EXACT_MASS: 149.029920224 +CH$SMILES: CC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3 +CH$LINK: CAS 120-75-2 +CH$LINK: PUBCHEM CID:8446 +CH$LINK: INCHIKEY DXYYSGDWQCSKKO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8138 +CH$LINK: COMPTOX DTXSID8049208 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.228 min +MS$FOCUSED_ION: BASE_PEAK 221.0751 +MS$FOCUSED_ION: PRECURSOR_M/Z 150.0372 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12095769 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0900000000-a41eaf40cec954bac8eb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 150.0372 C8H8NS+ 1 150.0372 0.14 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 150.0372 3092263.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA007305070APH.txt b/UFZ/MSBNK-UFZ-WANA007305070APH.txt new file mode 100644 index 00000000000..f529f413671 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA007305070APH.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-UFZ-WANA007305070APH +RECORD_TITLE: 2-Methylbenzothiazole; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Methylbenzothiazole +CH$NAME: 2-methyl-1,3-benzothiazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H7NS +CH$EXACT_MASS: 149.029920224 +CH$SMILES: CC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3 +CH$LINK: CAS 120-75-2 +CH$LINK: PUBCHEM CID:8446 +CH$LINK: INCHIKEY DXYYSGDWQCSKKO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8138 +CH$LINK: COMPTOX DTXSID8049208 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.228 min +MS$FOCUSED_ION: BASE_PEAK 221.0751 +MS$FOCUSED_ION: PRECURSOR_M/Z 150.0372 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12095769 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0900000000-12309faefe28865f8d9e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 150.0373 C8H8NS+ 1 150.0372 0.75 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 150.0373 2960769.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA007311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA007311C9CFPH.txt new file mode 100644 index 00000000000..ae87f37b532 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA007311C9CFPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA007311C9CFPH +RECORD_TITLE: 2-Methylbenzothiazole; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Methylbenzothiazole +CH$NAME: 2-methyl-1,3-benzothiazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H7NS +CH$EXACT_MASS: 149.029920224 +CH$SMILES: CC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3 +CH$LINK: CAS 120-75-2 +CH$LINK: PUBCHEM CID:8446 +CH$LINK: INCHIKEY DXYYSGDWQCSKKO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8138 +CH$LINK: COMPTOX DTXSID8049208 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.267 min +MS$FOCUSED_ION: BASE_PEAK 221.0749 +MS$FOCUSED_ION: PRECURSOR_M/Z 150.0372 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9399739 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0900000000-932cfdf508740b216690 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0107 C6H5S+ 1 109.0106 0.26 + 150.0371 C8H8NS+ 1 150.0372 -0.33 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 109.0107 9591.5 3 + 150.0371 3103654.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA007313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA007313D9F1PH.txt new file mode 100644 index 00000000000..11cc330f6c2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA007313D9F1PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA007313D9F1PH +RECORD_TITLE: 2-Methylbenzothiazole; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Methylbenzothiazole +CH$NAME: 2-methyl-1,3-benzothiazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H7NS +CH$EXACT_MASS: 149.029920224 +CH$SMILES: CC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3 +CH$LINK: CAS 120-75-2 +CH$LINK: PUBCHEM CID:8446 +CH$LINK: INCHIKEY DXYYSGDWQCSKKO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8138 +CH$LINK: COMPTOX DTXSID8049208 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.267 min +MS$FOCUSED_ION: BASE_PEAK 221.0749 +MS$FOCUSED_ION: PRECURSOR_M/Z 150.0372 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9399739 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0900000000-046dfce26ef26637fce5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0107 C6H5S+ 1 109.0106 0.05 + 150.0371 C8H8NS+ 1 150.0372 -0.33 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 109.0107 87833.8 26 + 150.0371 3275440.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0073155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0073155BE0PH.txt new file mode 100644 index 00000000000..1a8ca546a30 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0073155BE0PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA0073155BE0PH +RECORD_TITLE: 2-Methylbenzothiazole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Methylbenzothiazole +CH$NAME: 2-methyl-1,3-benzothiazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H7NS +CH$EXACT_MASS: 149.029920224 +CH$SMILES: CC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3 +CH$LINK: CAS 120-75-2 +CH$LINK: PUBCHEM CID:8446 +CH$LINK: INCHIKEY DXYYSGDWQCSKKO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8138 +CH$LINK: COMPTOX DTXSID8049208 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.267 min +MS$FOCUSED_ION: BASE_PEAK 221.0749 +MS$FOCUSED_ION: PRECURSOR_M/Z 150.0372 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9399739 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0900000000-f0426ddb05e00887fa42 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0108 C6H5S+ 1 109.0106 1.17 + 117.0576 C8H7N+ 1 117.0573 2.62 + 150.0373 C8H8NS+ 1 150.0372 0.78 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 109.0108 268239.3 114 + 117.0576 6550.1 2 + 150.0373 2344420.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0073213166PH.txt b/UFZ/MSBNK-UFZ-WANA0073213166PH.txt new file mode 100644 index 00000000000..fddaac7d48e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0073213166PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA0073213166PH +RECORD_TITLE: 2-Methylbenzothiazole; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Methylbenzothiazole +CH$NAME: 2-methyl-1,3-benzothiazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H7NS +CH$EXACT_MASS: 149.029920224 +CH$SMILES: CC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3 +CH$LINK: CAS 120-75-2 +CH$LINK: PUBCHEM CID:8446 +CH$LINK: INCHIKEY DXYYSGDWQCSKKO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8138 +CH$LINK: COMPTOX DTXSID8049208 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.247 min +MS$FOCUSED_ION: BASE_PEAK 221.0749 +MS$FOCUSED_ION: PRECURSOR_M/Z 150.0372 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11572361 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0900000000-4e946dccb5c16fd11b09 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.21 + 106.0652 C7H8N+ 1 106.0651 1.1 + 109.0106 C6H5S+ 1 109.0106 -0.52 + 111.026 C6H7S+ 1 111.0263 -3.05 + 117.0572 C8H7N+ 1 117.0573 -0.96 + 149.0296 C8H7NS+ 1 149.0294 1.84 + 150.0371 C8H8NS+ 1 150.0372 -0.62 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 65.0384 4521.3 1 + 106.0652 3750.5 1 + 109.0106 1069317 303 + 111.026 5097.6 1 + 117.0572 26556.6 7 + 149.0296 5733.7 1 + 150.0371 3520055 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0073237762PH.txt b/UFZ/MSBNK-UFZ-WANA0073237762PH.txt new file mode 100644 index 00000000000..98a8f505c9f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0073237762PH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA0073237762PH +RECORD_TITLE: 2-Methylbenzothiazole; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Methylbenzothiazole +CH$NAME: 2-methyl-1,3-benzothiazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H7NS +CH$EXACT_MASS: 149.029920224 +CH$SMILES: CC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3 +CH$LINK: CAS 120-75-2 +CH$LINK: PUBCHEM CID:8446 +CH$LINK: INCHIKEY DXYYSGDWQCSKKO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8138 +CH$LINK: COMPTOX DTXSID8049208 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.247 min +MS$FOCUSED_ION: BASE_PEAK 221.0749 +MS$FOCUSED_ION: PRECURSOR_M/Z 150.0372 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11572361 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0zfr-0900000000-f8e3af42961c7fdefe94 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.79 + 106.065 C7H8N+ 1 106.0651 -0.77 + 109.0106 C6H5S+ 1 109.0106 -0.1 + 111.0263 C6H7S+ 1 111.0263 -0.09 + 117.0573 C8H7N+ 1 117.0573 0.22 + 123.0263 C7H7S+ 1 123.0263 0.35 + 135.0135 C7H5NS+ 1 135.0137 -1.52 + 149.0296 C8H7NS+ 1 149.0294 1.63 + 150.0372 C8H8NS+ 1 150.0372 -0.21 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 65.0384 27669.9 11 + 106.065 6976.7 3 + 109.0106 1524955.6 656 + 111.0263 8546.5 3 + 117.0573 33417.1 14 + 123.0263 2631.7 1 + 135.0135 3417.4 1 + 149.0296 8729.1 3 + 150.0372 2321782.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA007325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA007325AF82PH.txt new file mode 100644 index 00000000000..801666176db --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA007325AF82PH.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-UFZ-WANA007325AF82PH +RECORD_TITLE: 2-Methylbenzothiazole; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Methylbenzothiazole +CH$NAME: 2-methyl-1,3-benzothiazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H7NS +CH$EXACT_MASS: 149.029920224 +CH$SMILES: CC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C8H7NS/c1-6-9-7-4-2-3-5-8(7)10-6/h2-5H,1H3 +CH$LINK: CAS 120-75-2 +CH$LINK: PUBCHEM CID:8446 +CH$LINK: INCHIKEY DXYYSGDWQCSKKO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8138 +CH$LINK: COMPTOX DTXSID8049208 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.247 min +MS$FOCUSED_ION: BASE_PEAK 221.0749 +MS$FOCUSED_ION: PRECURSOR_M/Z 150.0372 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11572361 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0pb9-0900000000-cbdf36570859c5a8089f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.09 + 68.9793 C3HS+ 1 68.9793 -0.1 + 106.0652 C7H8N+ 1 106.0651 0.23 + 108.0031 C6H4S+ 1 108.0028 2.52 + 109.0107 C6H5S+ 1 109.0106 0.25 + 111.0263 C6H7S+ 1 111.0263 -0.23 + 116.0496 C8H6N+ 1 116.0495 1.27 + 117.0573 C8H7N+ 1 117.0573 0.09 + 123.0265 C7H7S+ 1 123.0263 1.72 + 135.0136 C7H5NS+ 1 135.0137 -1.18 + 149.0296 C8H7NS+ 1 149.0294 1.53 + 150.0372 C8H8NS+ 1 150.0372 0.19 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 65.0384 83498.7 48 + 68.9793 5568.8 3 + 106.0652 8769.1 5 + 108.0031 5311.9 3 + 109.0107 1737130.2 999 + 111.0263 7769.2 4 + 116.0496 1940.3 1 + 117.0573 36258.9 20 + 123.0265 2196.5 1 + 135.0136 4532.3 2 + 149.0296 12835 7 + 150.0372 1428356.4 821 +// diff --git a/UFZ/MSBNK-UFZ-WANA008901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA008901AD6CPH.txt new file mode 100644 index 00000000000..8fa21494a56 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA008901AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA008901AD6CPH +RECORD_TITLE: 2-Acetonaphthone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Acetonaphthone +CH$NAME: 2-Acetylnaphthalene +CH$NAME: 1-naphthalen-2-ylethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10O +CH$EXACT_MASS: 170.07316494 +CH$SMILES: CC(=O)C1=CC=C2C=CC=CC2=C1 +CH$IUPAC: InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3 +CH$LINK: CAS 93-08-3 +CH$LINK: CHEBI 52364 +CH$LINK: PUBCHEM CID:7122 +CH$LINK: INCHIKEY XSAYZAUNJMRRIR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6855 +CH$LINK: COMPTOX DTXSID2041389 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.594 min +MS$FOCUSED_ION: BASE_PEAK 116.986 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.0804 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1408464.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-e36919acf5d408a9dbf2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 171.0807 C12H11O+ 1 171.0804 1.79 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 171.0807 343925.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA008903B085PH.txt b/UFZ/MSBNK-UFZ-WANA008903B085PH.txt new file mode 100644 index 00000000000..f133e9111c9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA008903B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA008903B085PH +RECORD_TITLE: 2-Acetonaphthone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Acetonaphthone +CH$NAME: 2-Acetylnaphthalene +CH$NAME: 1-naphthalen-2-ylethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10O +CH$EXACT_MASS: 170.07316494 +CH$SMILES: CC(=O)C1=CC=C2C=CC=CC2=C1 +CH$IUPAC: InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3 +CH$LINK: CAS 93-08-3 +CH$LINK: CHEBI 52364 +CH$LINK: PUBCHEM CID:7122 +CH$LINK: INCHIKEY XSAYZAUNJMRRIR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6855 +CH$LINK: COMPTOX DTXSID2041389 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.594 min +MS$FOCUSED_ION: BASE_PEAK 116.986 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.0804 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1408464.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-e36919acf5d408a9dbf2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 171.0807 C12H11O+ 1 171.0804 1.7 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 171.0807 251143.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA008905070APH.txt b/UFZ/MSBNK-UFZ-WANA008905070APH.txt new file mode 100644 index 00000000000..9a05badcbc1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA008905070APH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA008905070APH +RECORD_TITLE: 2-Acetonaphthone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Acetonaphthone +CH$NAME: 2-Acetylnaphthalene +CH$NAME: 1-naphthalen-2-ylethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10O +CH$EXACT_MASS: 170.07316494 +CH$SMILES: CC(=O)C1=CC=C2C=CC=CC2=C1 +CH$IUPAC: InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3 +CH$LINK: CAS 93-08-3 +CH$LINK: CHEBI 52364 +CH$LINK: PUBCHEM CID:7122 +CH$LINK: INCHIKEY XSAYZAUNJMRRIR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6855 +CH$LINK: COMPTOX DTXSID2041389 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.594 min +MS$FOCUSED_ION: BASE_PEAK 116.986 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.0804 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1408464.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-e36919acf5d408a9dbf2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 171.0807 C12H11O+ 1 171.0804 1.79 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 171.0807 127646.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA008911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA008911C9CFPH.txt new file mode 100644 index 00000000000..10a2c92e159 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA008911C9CFPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA008911C9CFPH +RECORD_TITLE: 2-Acetonaphthone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Acetonaphthone +CH$NAME: 2-Acetylnaphthalene +CH$NAME: 1-naphthalen-2-ylethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10O +CH$EXACT_MASS: 170.07316494 +CH$SMILES: CC(=O)C1=CC=C2C=CC=CC2=C1 +CH$IUPAC: InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3 +CH$LINK: CAS 93-08-3 +CH$LINK: CHEBI 52364 +CH$LINK: PUBCHEM CID:7122 +CH$LINK: INCHIKEY XSAYZAUNJMRRIR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6855 +CH$LINK: COMPTOX DTXSID2041389 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.439 min +MS$FOCUSED_ION: BASE_PEAK 116.9861 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.0804 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3090630.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-b7d46db0bf8081215548 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 129.0701 C10H9+ 1 129.0699 1.55 + 171.0808 C12H11O+ 1 171.0804 1.88 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 129.0701 3975.8 23 + 171.0808 172652.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA008913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA008913D9F1PH.txt new file mode 100644 index 00000000000..18f13c3e4c4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA008913D9F1PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA008913D9F1PH +RECORD_TITLE: 2-Acetonaphthone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Acetonaphthone +CH$NAME: 2-Acetylnaphthalene +CH$NAME: 1-naphthalen-2-ylethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10O +CH$EXACT_MASS: 170.07316494 +CH$SMILES: CC(=O)C1=CC=C2C=CC=CC2=C1 +CH$IUPAC: InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3 +CH$LINK: CAS 93-08-3 +CH$LINK: CHEBI 52364 +CH$LINK: PUBCHEM CID:7122 +CH$LINK: INCHIKEY XSAYZAUNJMRRIR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6855 +CH$LINK: COMPTOX DTXSID2041389 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.439 min +MS$FOCUSED_ION: BASE_PEAK 116.9861 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.0804 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3090630.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-ff0fdfb801ba8f0367ed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0853 C6H11+ 1 83.0855 -3.26 + 129.0703 C10H9+ 1 129.0699 3.21 + 171.0808 C12H11O+ 1 171.0804 1.88 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 83.0853 1046.7 19 + 129.0703 5867.3 111 + 171.0808 52731 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0089155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0089155BE0PH.txt new file mode 100644 index 00000000000..0218754efb3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0089155BE0PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA0089155BE0PH +RECORD_TITLE: 2-Acetonaphthone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Acetonaphthone +CH$NAME: 2-Acetylnaphthalene +CH$NAME: 1-naphthalen-2-ylethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10O +CH$EXACT_MASS: 170.07316494 +CH$SMILES: CC(=O)C1=CC=C2C=CC=CC2=C1 +CH$IUPAC: InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3 +CH$LINK: CAS 93-08-3 +CH$LINK: CHEBI 52364 +CH$LINK: PUBCHEM CID:7122 +CH$LINK: INCHIKEY XSAYZAUNJMRRIR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6855 +CH$LINK: COMPTOX DTXSID2041389 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.439 min +MS$FOCUSED_ION: BASE_PEAK 116.9861 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.0804 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3090630.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00fr-1900000000-b0b1d07b1c5f4bdb8a67 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0857 C6H11+ 1 83.0855 1.79 + 129.0701 C10H9+ 1 129.0699 2.03 + 171.0808 C12H11O+ 1 171.0804 2.06 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 83.0857 1886.5 179 + 129.0701 5574 528 + 171.0808 10528.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0089213166PH.txt b/UFZ/MSBNK-UFZ-WANA0089213166PH.txt new file mode 100644 index 00000000000..0a7c9750588 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0089213166PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA0089213166PH +RECORD_TITLE: 2-Acetonaphthone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Acetonaphthone +CH$NAME: 2-Acetylnaphthalene +CH$NAME: 1-naphthalen-2-ylethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10O +CH$EXACT_MASS: 170.07316494 +CH$SMILES: CC(=O)C1=CC=C2C=CC=CC2=C1 +CH$IUPAC: InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3 +CH$LINK: CAS 93-08-3 +CH$LINK: CHEBI 52364 +CH$LINK: PUBCHEM CID:7122 +CH$LINK: INCHIKEY XSAYZAUNJMRRIR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6855 +CH$LINK: COMPTOX DTXSID2041389 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.419 min +MS$FOCUSED_ION: BASE_PEAK 116.986 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.0804 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1240645.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0900000000-24d0bc960df64ecf5946 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 129.0701 C10H9+ 1 129.0699 2.04 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 129.0701 3174.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0089237762PH.txt b/UFZ/MSBNK-UFZ-WANA0089237762PH.txt new file mode 100644 index 00000000000..b4599cc230f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0089237762PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA0089237762PH +RECORD_TITLE: 2-Acetonaphthone; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Acetonaphthone +CH$NAME: 2-Acetylnaphthalene +CH$NAME: 1-naphthalen-2-ylethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10O +CH$EXACT_MASS: 170.07316494 +CH$SMILES: CC(=O)C1=CC=C2C=CC=CC2=C1 +CH$IUPAC: InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3 +CH$LINK: CAS 93-08-3 +CH$LINK: CHEBI 52364 +CH$LINK: PUBCHEM CID:7122 +CH$LINK: INCHIKEY XSAYZAUNJMRRIR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6855 +CH$LINK: COMPTOX DTXSID2041389 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.419 min +MS$FOCUSED_ION: BASE_PEAK 116.986 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.0804 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1240645.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-2900000000-c62b74f1323692667cef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.7 + 129.0701 C10H9+ 1 129.0699 1.93 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 55.0542 1772.3 297 + 129.0701 5958.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA008925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA008925AF82PH.txt new file mode 100644 index 00000000000..b3b3e8bbad0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA008925AF82PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA008925AF82PH +RECORD_TITLE: 2-Acetonaphthone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Acetonaphthone +CH$NAME: 2-Acetylnaphthalene +CH$NAME: 1-naphthalen-2-ylethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10O +CH$EXACT_MASS: 170.07316494 +CH$SMILES: CC(=O)C1=CC=C2C=CC=CC2=C1 +CH$IUPAC: InChI=1S/C12H10O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-8H,1H3 +CH$LINK: CAS 93-08-3 +CH$LINK: CHEBI 52364 +CH$LINK: PUBCHEM CID:7122 +CH$LINK: INCHIKEY XSAYZAUNJMRRIR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6855 +CH$LINK: COMPTOX DTXSID2041389 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.419 min +MS$FOCUSED_ION: BASE_PEAK 116.986 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.0804 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1240645.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-3900000000-55f653ac3d28c34d59bc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -4.03 + 129.0702 C10H9+ 1 129.0699 2.4 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 55.054 1462.5 376 + 129.0702 3881.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA009001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA009001AD6CPH.txt new file mode 100644 index 00000000000..b3e72b8f021 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA009001AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA009001AD6CPH +RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metribuzin +CH$NAME: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H14N4OS +CH$EXACT_MASS: 214.088832068 +CH$SMILES: CSC1=NN=C(C(=O)N1N)C(C)(C)C +CH$IUPAC: InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 +CH$LINK: CAS 21087-64-9 +CH$LINK: CHEBI 34846 +CH$LINK: KEGG C14332 +CH$LINK: PUBCHEM CID:30479 +CH$LINK: INCHIKEY FOXFZRUHNHCZPX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28287 +CH$LINK: COMPTOX DTXSID6024204 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.315 min +MS$FOCUSED_ION: BASE_PEAK 215.0964 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0961 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37848192 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0090000000-72cd8f131f691317c828 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 215.0959 C8H15N4OS+ 1 215.0961 -1.16 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 215.0959 11051609 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA009003B085PH.txt b/UFZ/MSBNK-UFZ-WANA009003B085PH.txt new file mode 100644 index 00000000000..eb8277bfcc1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA009003B085PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA009003B085PH +RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metribuzin +CH$NAME: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H14N4OS +CH$EXACT_MASS: 214.088832068 +CH$SMILES: CSC1=NN=C(C(=O)N1N)C(C)(C)C +CH$IUPAC: InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 +CH$LINK: CAS 21087-64-9 +CH$LINK: CHEBI 34846 +CH$LINK: KEGG C14332 +CH$LINK: PUBCHEM CID:30479 +CH$LINK: INCHIKEY FOXFZRUHNHCZPX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28287 +CH$LINK: COMPTOX DTXSID6024204 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.315 min +MS$FOCUSED_ION: BASE_PEAK 215.0964 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0961 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37848192 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0090000000-b1c8bbb87729285e0f24 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 187.1009 C7H15N4S+ 1 187.1012 -1.41 + 215.0959 C8H15N4OS+ 1 215.0961 -0.87 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 187.1009 26540.9 2 + 215.0959 9697098 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA009005070APH.txt b/UFZ/MSBNK-UFZ-WANA009005070APH.txt new file mode 100644 index 00000000000..d2899190914 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA009005070APH.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-UFZ-WANA009005070APH +RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metribuzin +CH$NAME: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H14N4OS +CH$EXACT_MASS: 214.088832068 +CH$SMILES: CSC1=NN=C(C(=O)N1N)C(C)(C)C +CH$IUPAC: InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 +CH$LINK: CAS 21087-64-9 +CH$LINK: CHEBI 34846 +CH$LINK: KEGG C14332 +CH$LINK: PUBCHEM CID:30479 +CH$LINK: INCHIKEY FOXFZRUHNHCZPX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28287 +CH$LINK: COMPTOX DTXSID6024204 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.315 min +MS$FOCUSED_ION: BASE_PEAK 215.0964 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0961 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37848192 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0090000000-8b532b236227c238c0c7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.0806 C5H10N+ 1 84.0808 -2.63 + 89.0167 C2H5N2S+ 1 89.0168 -1.54 + 97.0647 C6H9O+ 1 97.0648 -1.33 + 114.9959 C3H3N2OS+ 1 114.9961 -1.13 + 130.0682 C6H12NS+ 1 130.0685 -2.06 + 131.0273 C4H7N2OS+ 1 131.0274 -0.44 + 145.0542 C4H9N4S+ 1 145.0542 -0.03 + 171.0585 C7H11N2OS+ 1 171.0587 -1.2 + 186.0819 C8H14N2OS+ 1 186.0821 -1.17 + 187.1011 C7H15N4S+ 1 187.1012 -0.76 + 215.0959 C8H15N4OS+ 1 215.0961 -1.08 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 84.0806 21185.6 2 + 89.0167 29149.5 3 + 97.0647 10357.6 1 + 114.9959 27991.7 3 + 130.0682 12498.7 1 + 131.0273 27167.6 3 + 145.0542 12802.9 1 + 171.0585 17266.6 2 + 186.0819 55083.1 6 + 187.1011 427040.5 53 + 215.0959 7909579 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA009011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA009011C9CFPH.txt new file mode 100644 index 00000000000..42a05278368 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA009011C9CFPH.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-UFZ-WANA009011C9CFPH +RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metribuzin +CH$NAME: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H14N4OS +CH$EXACT_MASS: 214.088832068 +CH$SMILES: CSC1=NN=C(C(=O)N1N)C(C)(C)C +CH$IUPAC: InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 +CH$LINK: CAS 21087-64-9 +CH$LINK: CHEBI 34846 +CH$LINK: KEGG C14332 +CH$LINK: PUBCHEM CID:30479 +CH$LINK: INCHIKEY FOXFZRUHNHCZPX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28287 +CH$LINK: COMPTOX DTXSID6024204 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.276 min +MS$FOCUSED_ION: BASE_PEAK 215.0964 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0961 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 52106540 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0390000000-53fc4981e5bd251f9f3a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0056 CH4NS+ 1 62.0059 -4.23 + 69.0081 C2HN2O+ 1 69.0083 -2.97 + 69.0697 C5H9+ 1 69.0699 -2.73 + 74.0058 C2H4NS+ 1 74.0059 -1.89 + 76.0214 C2H6NS+ 1 76.0215 -1.47 + 82.065 C5H8N+ 1 82.0651 -1.42 + 84.0807 C5H10N+ 1 84.0808 -1.27 + 87.001 C2H3N2S+ 1 87.0011 -1.37 + 89.0167 C2H5N2S+ 1 89.0168 -1.08 + 89.042 C4H9S+ 1 89.0419 0.66 + 97.0647 C6H9O+ 1 97.0648 -0.82 + 99.0915 C5H11N2+ 1 99.0917 -1.7 + 104.0275 C2H6N3S+ 1 104.0277 -1.59 + 110.06 C6H8NO+ 1 110.06 -0.46 + 114.996 C3H3N2OS+ 1 114.9961 -0.95 + 127.0864 C6H11N2O+ 1 127.0866 -1.12 + 130.0684 C6H12NS+ 1 130.0685 -1.12 + 131.0273 C4H7N2OS+ 1 131.0274 -0.67 + 131.0385 C3H7N4S+ 1 131.0386 -0.81 + 132.0223 C3H6N3OS+ 1 132.0226 -2.26 + 139.0865 C7H11N2O+ 1 139.0866 -0.88 + 140.1056 C6H12N4+ 1 140.1056 -0.25 + 145.0541 C4H9N4S+ 1 145.0542 -0.68 + 157.0428 C6H9N2OS+ 1 157.043 -1.36 + 167.0926 C7H11N4O+ 1 167.0927 -0.84 + 171.0585 C7H11N2OS+ 1 171.0587 -1.11 + 172.0667 C7H12N2OS+ 1 172.0665 1.38 + 172.0776 C6H12N4S+ 1 172.0777 -0.94 + 184.054 C7H10N3OS+ 1 184.0539 0.65 + 186.0821 C8H14N2OS+ 1 186.0821 -0.01 + 187.1011 C7H15N4S+ 1 187.1012 -0.5 + 200.0727 C7H12N4OS+ 1 200.0726 0.24 + 215.0959 C8H15N4OS+ 1 215.0961 -0.74 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 62.0056 45244 3 + 69.0081 16141.3 1 + 69.0697 50443.3 3 + 74.0058 64727.6 4 + 76.0214 49945.1 3 + 82.065 70392 5 + 84.0807 285798.8 21 + 87.001 63209.5 4 + 89.0167 232409.6 17 + 89.042 26811.6 2 + 97.0647 113344.5 8 + 99.0915 26453.8 2 + 104.0275 44514.2 3 + 110.06 15962.4 1 + 114.996 210993.6 15 + 127.0864 15071.8 1 + 130.0684 45653.5 3 + 131.0273 178201.8 13 + 131.0385 75467.3 5 + 132.0223 25566.5 1 + 139.0865 13708.3 1 + 140.1056 17870.8 1 + 145.0541 102017.1 7 + 157.0428 31996.3 2 + 167.0926 25138.8 1 + 171.0585 146373.4 11 + 172.0667 26594.8 2 + 172.0776 15950.2 1 + 184.054 27090.9 2 + 186.0821 366348 27 + 187.1011 4213222.5 319 + 200.0727 24088.4 1 + 215.0959 13187882 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA009013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA009013D9F1PH.txt new file mode 100644 index 00000000000..e2918f731da --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA009013D9F1PH.txt @@ -0,0 +1,124 @@ +ACCESSION: MSBNK-UFZ-WANA009013D9F1PH +RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metribuzin +CH$NAME: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H14N4OS +CH$EXACT_MASS: 214.088832068 +CH$SMILES: CSC1=NN=C(C(=O)N1N)C(C)(C)C +CH$IUPAC: InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 +CH$LINK: CAS 21087-64-9 +CH$LINK: CHEBI 34846 +CH$LINK: KEGG C14332 +CH$LINK: PUBCHEM CID:30479 +CH$LINK: INCHIKEY FOXFZRUHNHCZPX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28287 +CH$LINK: COMPTOX DTXSID6024204 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.276 min +MS$FOCUSED_ION: BASE_PEAK 215.0964 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0961 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 52106540 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014r-2970000000-ed5990fd683d2ae28b89 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.99 CH2NS+ 1 59.9902 -4.49 + 69.0084 C2HN2O+ 1 69.0083 0.24 + 69.0696 C5H9+ 1 69.0699 -3.39 + 74.0057 C2H4NS+ 1 74.0059 -2.71 + 76.0214 C2H6NS+ 1 76.0215 -2.27 + 82.065 C5H8N+ 1 82.0651 -1.89 + 84.0806 C5H10N+ 1 84.0808 -2 + 86.99 C3H3OS+ 1 86.9899 0.86 + 87.001 C2H3N2S+ 1 87.0011 -1.37 + 88.0088 C2H4N2S+ 1 88.009 -2.04 + 89.0166 C2H5N2S+ 1 89.0168 -1.68 + 89.0419 C4H9S+ 1 89.0419 -1.06 + 97.0646 C6H9O+ 1 97.0648 -2.08 + 99.0916 C5H11N2+ 1 99.0917 -1.08 + 104.0275 C2H6N3S+ 1 104.0277 -2.17 + 108.068 C6H8N2+ 1 108.0682 -1.57 + 110.0598 C6H8NO+ 1 110.06 -1.98 + 114.9959 C3H3N2OS+ 1 114.9961 -1.54 + 127.0861 C6H11N2O+ 1 127.0866 -3.52 + 130.0684 C6H12NS+ 1 130.0685 -0.42 + 131.0272 C4H7N2OS+ 1 131.0274 -1.49 + 131.0384 C3H7N4S+ 1 131.0386 -1.63 + 132.0224 C3H6N3OS+ 1 132.0226 -1.45 + 139.0871 C7H11N2O+ 1 139.0866 3.51 + 140.1056 C6H12N4+ 1 140.1056 -0.36 + 145.0541 C4H9N4S+ 1 145.0542 -0.68 + 150.0664 C7H8N3O+ 1 150.0662 1.39 + 155.0508 C6H9N3S+ 1 155.0512 -2.59 + 157.0426 C6H9N2OS+ 1 157.043 -2.82 + 167.092 C7H11N4O+ 1 167.0927 -4.58 + 171.0585 C7H11N2OS+ 1 171.0587 -1.02 + 172.0669 C7H12N2OS+ 1 172.0665 2.27 + 172.0772 C6H12N4S+ 1 172.0777 -3.07 + 183.0461 C7H9N3OS+ 1 183.0461 -0.11 + 184.0537 C7H10N3OS+ 1 184.0539 -1.34 + 186.0819 C8H14N2OS+ 1 186.0821 -1.16 + 187.1009 C7H15N4S+ 1 187.1012 -1.32 + 200.0726 C7H12N4OS+ 1 200.0726 -0.14 + 215.0958 C8H15N4OS+ 1 215.0961 -1.38 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 59.99 67542.8 7 + 69.0084 55970.1 6 + 69.0696 116188.9 13 + 74.0057 239599.2 26 + 76.0214 118579.2 13 + 82.065 137059 15 + 84.0806 779934 87 + 86.99 22473.5 2 + 87.001 150821 16 + 88.0088 32157.1 3 + 89.0166 541717.1 60 + 89.0419 47957 5 + 97.0646 224469.7 25 + 99.0916 78304.6 8 + 104.0275 151045.2 16 + 108.068 21696.6 2 + 110.0598 62802.9 7 + 114.9959 400450.2 45 + 127.0861 42951.9 4 + 130.0684 71429.7 8 + 131.0272 154686.3 17 + 131.0384 527715 59 + 132.0224 29600.4 3 + 139.0871 23770.9 2 + 140.1056 45738.1 5 + 145.0541 232454.2 26 + 150.0664 26478 2 + 155.0508 34961.8 3 + 157.0426 63662.8 7 + 167.092 28386.9 3 + 171.0585 376191 42 + 172.0669 42624.6 4 + 172.0772 64360.2 7 + 183.0461 29980.3 3 + 184.0537 88861.8 9 + 186.0819 495563.2 55 + 187.1009 8328053.5 936 + 200.0726 46594.9 5 + 215.0958 8885234 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0090155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0090155BE0PH.txt new file mode 100644 index 00000000000..6e1d4480f86 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0090155BE0PH.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-UFZ-WANA0090155BE0PH +RECORD_TITLE: Metribuzin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metribuzin +CH$NAME: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H14N4OS +CH$EXACT_MASS: 214.088832068 +CH$SMILES: CSC1=NN=C(C(=O)N1N)C(C)(C)C +CH$IUPAC: InChI=1S/C8H14N4OS/c1-8(2,3)5-6(13)12(9)7(14-4)11-10-5/h9H2,1-4H3 +CH$LINK: CAS 21087-64-9 +CH$LINK: CHEBI 34846 +CH$LINK: KEGG C14332 +CH$LINK: PUBCHEM CID:30479 +CH$LINK: INCHIKEY FOXFZRUHNHCZPX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28287 +CH$LINK: COMPTOX DTXSID6024204 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.276 min +MS$FOCUSED_ION: BASE_PEAK 215.0964 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.0961 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 52106540 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-3920000000-2ddf13a6a22556c85bc5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0056 CH4NS+ 1 62.0059 -4.72 + 69.0081 C2HN2O+ 1 69.0083 -2.86 + 69.0696 C5H9+ 1 69.0699 -3.94 + 74.0056 C2H4NS+ 1 74.0059 -3.33 + 76.0213 C2H6NS+ 1 76.0215 -3.27 + 82.065 C5H8N+ 1 82.0651 -2.07 + 83.0237 C3H3N2O+ 1 83.024 -4.01 + 84.0806 C5H10N+ 1 84.0808 -2.63 + 87.001 C2H3N2S+ 1 87.0011 -2.24 + 89.0166 C2H5N2S+ 1 89.0168 -1.94 + 89.0418 C4H9S+ 1 89.0419 -2.17 + 97.0646 C6H9O+ 1 97.0648 -2.16 + 99.0915 C5H11N2+ 1 99.0917 -1.7 + 104.0275 C2H6N3S+ 1 104.0277 -1.95 + 108.0679 C6H8N2+ 1 108.0682 -2.56 + 110.0601 C6H8NO+ 1 110.06 0.1 + 114.9958 C3H3N2OS+ 1 114.9961 -2.08 + 130.0683 C6H12NS+ 1 130.0685 -1.83 + 131.0272 C4H7N2OS+ 1 131.0274 -1.49 + 131.0383 C3H7N4S+ 1 131.0386 -1.98 + 132.0227 C3H6N3OS+ 1 132.0226 0.4 + 140.1053 C6H12N4+ 1 140.1056 -2.54 + 143.064 C6H11N2S+ 1 143.0637 1.51 + 145.0539 C4H9N4S+ 1 145.0542 -2.05 + 155.0637 C7H11N2S+ 1 155.0637 -0.54 + 157.0426 C6H9N2OS+ 1 157.043 -2.34 + 167.0924 C7H11N4O+ 1 167.0927 -1.94 + 171.0583 C7H11N2OS+ 1 171.0587 -2.36 + 172.0775 C6H12N4S+ 1 172.0777 -1.29 + 183.046 C7H9N3OS+ 1 183.0461 -0.45 + 184.0536 C7H10N3OS+ 1 184.0539 -1.68 + 186.0819 C8H14N2OS+ 1 186.0821 -1.24 + 187.1009 C7H15N4S+ 1 187.1012 -1.72 + 200.0719 C7H12N4OS+ 1 200.0726 -3.65 + 215.0958 C8H15N4OS+ 1 215.0961 -1.67 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 62.0056 256969.9 39 + 69.0081 43673.1 6 + 69.0696 147505 22 + 74.0056 584108.8 89 + 76.0213 162052.3 24 + 82.065 218743.4 33 + 83.0237 18959 2 + 84.0806 1010769.8 154 + 87.001 136204.5 20 + 89.0166 503916.6 77 + 89.0418 48205.5 7 + 97.0646 221844.8 34 + 99.0915 74865.5 11 + 104.0275 180073.9 27 + 108.0679 57467.3 8 + 110.0601 45191.9 6 + 114.9958 281658.2 43 + 130.0683 28021.7 4 + 131.0272 82557.3 12 + 131.0383 942500.9 144 + 132.0227 33027.2 5 + 140.1053 51004 7 + 143.064 41277 6 + 145.0539 262040.4 40 + 155.0637 31344.6 4 + 157.0426 55578.9 8 + 167.0924 22724.2 3 + 171.0583 460860 70 + 172.0775 108064.8 16 + 183.046 40176.7 6 + 184.0536 121683.8 18 + 186.0819 277441.2 42 + 187.1009 6517764 999 + 200.0719 27785.5 4 + 215.0958 2824442.8 432 +// diff --git a/UFZ/MSBNK-UFZ-WANA009201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA009201AD6CPH.txt new file mode 100644 index 00000000000..afc8b9da5be --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA009201AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA009201AD6CPH +RECORD_TITLE: Dimethenamid; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dimethenamid +CH$NAME: 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H18ClNO2S +CH$EXACT_MASS: 275.074677496 +CH$SMILES: COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C +CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 +CH$LINK: CAS 87674-68-8 +CH$LINK: CHEBI 83638 +CH$LINK: KEGG C18499 +CH$LINK: PUBCHEM CID:91744 +CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82842 +CH$LINK: COMPTOX DTXSID4032376 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.926 min +MS$FOCUSED_ION: BASE_PEAK 276.0824 +MS$FOCUSED_ION: PRECURSOR_M/Z 276.082 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 31385838 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0090000000-adb5636156b619cabf90 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 244.0552 C11H15ClNOS+ 1 244.0557 -2.3 + 276.0814 C12H19ClNO2S+ 1 276.082 -2.1 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 244.0552 306017 385 + 276.0814 792994.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA009203B085PH.txt b/UFZ/MSBNK-UFZ-WANA009203B085PH.txt new file mode 100644 index 00000000000..30de4bea1e3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA009203B085PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA009203B085PH +RECORD_TITLE: Dimethenamid; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dimethenamid +CH$NAME: 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H18ClNO2S +CH$EXACT_MASS: 275.074677496 +CH$SMILES: COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C +CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 +CH$LINK: CAS 87674-68-8 +CH$LINK: CHEBI 83638 +CH$LINK: KEGG C18499 +CH$LINK: PUBCHEM CID:91744 +CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82842 +CH$LINK: COMPTOX DTXSID4032376 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.926 min +MS$FOCUSED_ION: BASE_PEAK 276.0824 +MS$FOCUSED_ION: PRECURSOR_M/Z 276.082 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 31385838 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0090000000-53f8adf202ea1b678786 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 169.0161 C10H3NO2+ 1 169.0158 1.67 + 244.0551 C11H15ClNOS+ 1 244.0557 -2.43 + 276.0814 C12H19ClNO2S+ 1 276.082 -2.1 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 169.0161 2785.3 4 + 244.0551 606594.2 999 + 276.0814 181315.5 298 +// diff --git a/UFZ/MSBNK-UFZ-WANA009205070APH.txt b/UFZ/MSBNK-UFZ-WANA009205070APH.txt new file mode 100644 index 00000000000..1247c526c30 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA009205070APH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA009205070APH +RECORD_TITLE: Dimethenamid; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dimethenamid +CH$NAME: 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H18ClNO2S +CH$EXACT_MASS: 275.074677496 +CH$SMILES: COCC(C)N(C(=O)CCl)C1=C(C)SC=C1C +CH$IUPAC: InChI=1S/C12H18ClNO2S/c1-8-7-17-10(3)12(8)14(11(15)5-13)9(2)6-16-4/h7,9H,5-6H2,1-4H3 +CH$LINK: CAS 87674-68-8 +CH$LINK: CHEBI 83638 +CH$LINK: KEGG C18499 +CH$LINK: PUBCHEM CID:91744 +CH$LINK: INCHIKEY JLYFCTQDENRSOL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82842 +CH$LINK: COMPTOX DTXSID4032376 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.926 min +MS$FOCUSED_ION: BASE_PEAK 276.0824 +MS$FOCUSED_ION: PRECURSOR_M/Z 276.082 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 31385838 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0090000000-771d3a777d5e4fd1a322 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 244.0551 C11H15ClNOS+ 1 244.0557 -2.49 + 276.0812 C12H19ClNO2S+ 1 276.082 -2.76 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 244.0551 125903.4 999 + 276.0812 2278.9 18 +// diff --git a/UFZ/MSBNK-UFZ-WANA009711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA009711C9CFPH.txt new file mode 100644 index 00000000000..900582525a2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA009711C9CFPH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA009711C9CFPH +RECORD_TITLE: Hexazinone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Hexazinone +CH$NAME: 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H20N4O2 +CH$EXACT_MASS: 252.15862588 +CH$SMILES: CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C +CH$IUPAC: InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 +CH$LINK: CAS 51235-04-2 +CH$LINK: CHEBI 5705 +CH$LINK: KEGG C10926 +CH$LINK: PUBCHEM CID:39965 +CH$LINK: INCHIKEY CAWXEEYDBZRFPE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 36542 +CH$LINK: COMPTOX DTXSID4024145 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.824 min +MS$FOCUSED_ION: BASE_PEAK 253.1671 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.1659 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 57449652 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-46cfc3fa4266b4bc6076 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -3.53 + 71.0603 C3H7N2+ 1 71.0604 -1.08 + 83.0856 C6H11+ 1 83.0855 0.41 + 85.076 C4H9N2+ 1 85.076 0.22 + 101.0347 C3H5N2O2+ 1 101.0346 1.43 + 114.0661 C4H8N3O+ 1 114.0662 -0.79 + 171.0878 C6H11N4O2+ 1 171.0877 0.58 + 253.1661 C12H21N4O2+ 1 253.1659 0.88 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 55.054 31257.2 1 + 71.0603 569018.2 22 + 83.0856 159421.4 6 + 85.076 799902.1 31 + 101.0347 37643 1 + 114.0661 40638.1 1 + 171.0878 25017932 999 + 253.1661 1084367.6 43 +// diff --git a/UFZ/MSBNK-UFZ-WANA009713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA009713D9F1PH.txt new file mode 100644 index 00000000000..caf76d708e1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA009713D9F1PH.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-UFZ-WANA009713D9F1PH +RECORD_TITLE: Hexazinone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Hexazinone +CH$NAME: 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H20N4O2 +CH$EXACT_MASS: 252.15862588 +CH$SMILES: CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C +CH$IUPAC: InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 +CH$LINK: CAS 51235-04-2 +CH$LINK: CHEBI 5705 +CH$LINK: KEGG C10926 +CH$LINK: PUBCHEM CID:39965 +CH$LINK: INCHIKEY CAWXEEYDBZRFPE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 36542 +CH$LINK: COMPTOX DTXSID4024145 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.824 min +MS$FOCUSED_ION: BASE_PEAK 253.1671 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.1659 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 57449652 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-2900000000-1e16ae927fa24a75c24a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -2.98 + 71.0603 C3H7N2+ 1 71.0604 -0.75 + 72.0444 C3H6NO+ 1 72.0444 -0.41 + 83.024 C3H3N2O+ 1 83.024 0.03 + 83.0856 C6H11+ 1 83.0855 0.6 + 85.0761 C4H9N2+ 1 85.076 0.67 + 101.0347 C3H5N2O2+ 1 101.0346 1.35 + 114.0664 C4H8N3O+ 1 114.0662 1.48 + 128.0817 C5H10N3O+ 1 128.0818 -1.03 + 171.0878 C6H11N4O2+ 1 171.0877 1.03 + 253.1659 C12H21N4O2+ 1 253.1659 0.1 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 55.0541 99845.5 5 + 71.0603 2271016 119 + 72.0444 60131.5 3 + 83.024 60365.6 3 + 83.0856 276095.6 14 + 85.0761 2057106.9 108 + 101.0347 134297.2 7 + 114.0664 178231.8 9 + 128.0817 56351.8 2 + 171.0878 18963438 999 + 253.1659 84031 4 +// diff --git a/UFZ/MSBNK-UFZ-WANA0097155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0097155BE0PH.txt new file mode 100644 index 00000000000..78cde0b3c9d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0097155BE0PH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA0097155BE0PH +RECORD_TITLE: Hexazinone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Hexazinone +CH$NAME: 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H20N4O2 +CH$EXACT_MASS: 252.15862588 +CH$SMILES: CN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C +CH$IUPAC: InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3 +CH$LINK: CAS 51235-04-2 +CH$LINK: CHEBI 5705 +CH$LINK: KEGG C10926 +CH$LINK: PUBCHEM CID:39965 +CH$LINK: INCHIKEY CAWXEEYDBZRFPE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 36542 +CH$LINK: COMPTOX DTXSID4024145 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.824 min +MS$FOCUSED_ION: BASE_PEAK 253.1671 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.1659 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 57449652 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-6900000000-3ef742f71f73597d4a65 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -3.67 + 71.0603 C3H7N2+ 1 71.0604 -0.86 + 72.0443 C3H6NO+ 1 72.0444 -1.25 + 83.024 C3H3N2O+ 1 83.024 0.49 + 83.0856 C6H11+ 1 83.0855 0.6 + 85.0761 C4H9N2+ 1 85.076 0.58 + 101.0347 C3H5N2O2+ 1 101.0346 1.05 + 114.0663 C4H8N3O+ 1 114.0662 0.75 + 128.0819 C5H10N3O+ 1 128.0818 0.4 + 171.0878 C6H11N4O2+ 1 171.0877 1.03 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 55.054 125345.6 15 + 71.0603 3176802 385 + 72.0443 95931.2 11 + 83.024 138688.5 16 + 83.0856 231405.9 28 + 85.0761 2359803 286 + 101.0347 250870.7 30 + 114.0663 251193.2 30 + 128.0819 76268.4 9 + 171.0878 8231279 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA010601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA010601AD6CPH.txt new file mode 100644 index 00000000000..9f701d0f2b0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA010601AD6CPH.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-UFZ-WANA010601AD6CPH +RECORD_TITLE: Carbetamide; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Carbetamide +CH$NAME: Carbetamex +CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H16N2O3 +CH$EXACT_MASS: 236.116092372 +CH$SMILES: CCNC(=O)[C@@H](C)OC(=O)NC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m1/s1 +CH$LINK: CAS 16118-49-3 +CH$LINK: PUBCHEM CID:152031 +CH$LINK: INCHIKEY AMRQXHFXNZFDCH-SECBINFHSA-N +CH$LINK: CHEMSPIDER 133997 +CH$LINK: COMPTOX DTXSID7041756 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.250 min +MS$FOCUSED_ION: BASE_PEAK 237.1244 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.1234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11788469 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00rf-0920000000-8edeef0bbe749fdcc319 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0439 C2H7O2+ 1 63.0441 -3.19 + 72.0443 C3H6NO+ 1 72.0444 -0.99 + 72.0806 C4H10N+ 1 72.0808 -2.06 + 100.0757 C5H10NO+ 1 100.0757 0.35 + 118.0863 C5H12NO2+ 1 118.0863 0.52 + 120.0444 C7H6NO+ 1 120.0444 0.31 + 144.0657 C6H10NO3+ 1 144.0655 0.95 + 164.0707 C9H10NO2+ 1 164.0706 0.85 + 192.0656 C10H10NO3+ 1 192.0655 0.58 + 237.1235 C12H17N2O3+ 1 237.1234 0.38 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 63.0439 3511.9 25 + 72.0443 1280 9 + 72.0806 9351.9 67 + 100.0757 10426.8 75 + 118.0863 80390.1 580 + 120.0444 83287.6 601 + 144.0657 7672.3 55 + 164.0707 29497.9 213 + 192.0656 138286.8 999 + 237.1235 95276 688 +// diff --git a/UFZ/MSBNK-UFZ-WANA010603B085PH.txt b/UFZ/MSBNK-UFZ-WANA010603B085PH.txt new file mode 100644 index 00000000000..2d365271ace --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA010603B085PH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA010603B085PH +RECORD_TITLE: Carbetamide; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Carbetamide +CH$NAME: Carbetamex +CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H16N2O3 +CH$EXACT_MASS: 236.116092372 +CH$SMILES: CCNC(=O)[C@@H](C)OC(=O)NC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m1/s1 +CH$LINK: CAS 16118-49-3 +CH$LINK: PUBCHEM CID:152031 +CH$LINK: INCHIKEY AMRQXHFXNZFDCH-SECBINFHSA-N +CH$LINK: CHEMSPIDER 133997 +CH$LINK: COMPTOX DTXSID7041756 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.250 min +MS$FOCUSED_ION: BASE_PEAK 237.1244 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.1234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11788469 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01b9-0900000000-f10474f0768b9348322f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0441 C2H7O2+ 1 63.0441 0.32 + 72.0445 C3H6NO+ 1 72.0444 1.55 + 72.0809 C4H10N+ 1 72.0808 1.43 + 100.076 C5H10NO+ 1 100.0757 3.25 + 118.0867 C5H12NO2+ 1 118.0863 3.62 + 120.0448 C7H6NO+ 1 120.0444 3.1 + 138.0554 C7H8NO2+ 1 138.055 3.56 + 144.0659 C6H10NO3+ 1 144.0655 2.33 + 164.0712 C9H10NO2+ 1 164.0706 3.45 + 192.0661 C10H10NO3+ 1 192.0655 3.2 + 237.124 C12H17N2O3+ 1 237.1234 2.69 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 63.0441 5114.3 20 + 72.0445 4898 19 + 72.0809 31183.1 123 + 100.076 24652 97 + 118.0867 251430.6 999 + 120.0448 153287.7 609 + 138.0554 2976.1 11 + 144.0659 4551.2 18 + 164.0712 43136.3 171 + 192.0661 103358.5 410 + 237.124 18713.6 74 +// diff --git a/UFZ/MSBNK-UFZ-WANA010605070APH.txt b/UFZ/MSBNK-UFZ-WANA010605070APH.txt new file mode 100644 index 00000000000..251493e8a80 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA010605070APH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA010605070APH +RECORD_TITLE: Carbetamide; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Carbetamide +CH$NAME: Carbetamex +CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H16N2O3 +CH$EXACT_MASS: 236.116092372 +CH$SMILES: CCNC(=O)[C@@H](C)OC(=O)NC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m1/s1 +CH$LINK: CAS 16118-49-3 +CH$LINK: PUBCHEM CID:152031 +CH$LINK: INCHIKEY AMRQXHFXNZFDCH-SECBINFHSA-N +CH$LINK: CHEMSPIDER 133997 +CH$LINK: COMPTOX DTXSID7041756 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.250 min +MS$FOCUSED_ION: BASE_PEAK 237.1244 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.1234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11788469 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-2900000000-ecbf4733f92cf35a3d69 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0441 C2H7O2+ 1 63.0441 0.5 + 72.0446 C3H6NO+ 1 72.0444 3.14 + 72.081 C4H10N+ 1 72.0808 3.12 + 120.0449 C7H6NO+ 1 120.0444 4.63 + 192.0664 C10H10NO3+ 1 192.0655 4.79 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 63.0441 2271.4 9 + 72.0446 10691.4 46 + 72.081 76622.5 333 + 120.0449 229755.9 999 + 192.0664 43955.7 191 +// diff --git a/UFZ/MSBNK-UFZ-WANA010611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA010611C9CFPH.txt new file mode 100644 index 00000000000..bf5aef75ea2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA010611C9CFPH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA010611C9CFPH +RECORD_TITLE: Carbetamide; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Carbetamide +CH$NAME: Carbetamex +CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H16N2O3 +CH$EXACT_MASS: 236.116092372 +CH$SMILES: CCNC(=O)[C@@H](C)OC(=O)NC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m1/s1 +CH$LINK: CAS 16118-49-3 +CH$LINK: PUBCHEM CID:152031 +CH$LINK: INCHIKEY AMRQXHFXNZFDCH-SECBINFHSA-N +CH$LINK: CHEMSPIDER 133997 +CH$LINK: COMPTOX DTXSID7041756 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.342 min +MS$FOCUSED_ION: BASE_PEAK 237.1243 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.1234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11967999 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01b9-2900000000-cf00e18589f1ad596b3a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -1.51 + 72.0445 C3H6NO+ 1 72.0444 1.82 + 72.0809 C4H10N+ 1 72.0808 1.59 + 77.0388 C6H5+ 1 77.0386 2.59 + 92.0498 C6H6N+ 1 92.0495 3.12 + 100.076 C5H10NO+ 1 100.0757 3.32 + 118.0866 C5H12NO2+ 1 118.0863 3.15 + 120.0447 C7H6NO+ 1 120.0444 2.63 + 138.0554 C7H8NO2+ 1 138.055 3.58 + 164.0711 C9H10NO2+ 1 164.0706 2.78 + 192.0661 C10H10NO3+ 1 192.0655 3.07 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 55.0178 940 2 + 72.0445 14878.1 39 + 72.0809 132654.6 350 + 77.0388 1679.2 4 + 92.0498 14698.1 38 + 100.076 49489.1 130 + 118.0866 378343.1 999 + 120.0447 227479.1 600 + 138.0554 1269.6 3 + 164.0711 2077 5 + 192.0661 8784.1 23 +// diff --git a/UFZ/MSBNK-UFZ-WANA010613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA010613D9F1PH.txt new file mode 100644 index 00000000000..e460c48077a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA010613D9F1PH.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-UFZ-WANA010613D9F1PH +RECORD_TITLE: Carbetamide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Carbetamide +CH$NAME: Carbetamex +CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H16N2O3 +CH$EXACT_MASS: 236.116092372 +CH$SMILES: CCNC(=O)[C@@H](C)OC(=O)NC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m1/s1 +CH$LINK: CAS 16118-49-3 +CH$LINK: PUBCHEM CID:152031 +CH$LINK: INCHIKEY AMRQXHFXNZFDCH-SECBINFHSA-N +CH$LINK: CHEMSPIDER 133997 +CH$LINK: COMPTOX DTXSID7041756 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.342 min +MS$FOCUSED_ION: BASE_PEAK 237.1243 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.1234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11967999 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00xr-3900000000-a990e31cb1620a4a8964 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0446 C3H6NO+ 1 72.0444 3.19 + 72.081 C4H10N+ 1 72.0808 3.29 + 100.0762 C5H10NO+ 1 100.0757 4.69 + 118.0868 C5H12NO2+ 1 118.0863 4.63 + 120.0449 C7H6NO+ 1 120.0444 4.28 + 192.0657 C10H10NO3+ 1 192.0655 0.77 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 72.0446 12336.1 76 + 72.081 108256.6 671 + 100.0762 31827.2 197 + 118.0868 160979.2 999 + 120.0449 121436.9 753 + 192.0657 1373.5 8 +// diff --git a/UFZ/MSBNK-UFZ-WANA0106155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0106155BE0PH.txt new file mode 100644 index 00000000000..601b995733f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0106155BE0PH.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UFZ-WANA0106155BE0PH +RECORD_TITLE: Carbetamide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Carbetamide +CH$NAME: Carbetamex +CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H16N2O3 +CH$EXACT_MASS: 236.116092372 +CH$SMILES: CCNC(=O)[C@@H](C)OC(=O)NC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m1/s1 +CH$LINK: CAS 16118-49-3 +CH$LINK: PUBCHEM CID:152031 +CH$LINK: INCHIKEY AMRQXHFXNZFDCH-SECBINFHSA-N +CH$LINK: CHEMSPIDER 133997 +CH$LINK: COMPTOX DTXSID7041756 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.342 min +MS$FOCUSED_ION: BASE_PEAK 237.1243 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.1234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11967999 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-6900000000-1e61a3ee7ce12995a43e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.018 C3H3O+ 1 55.0178 2.79 + 72.0447 C3H6NO+ 1 72.0444 3.62 + 72.081 C4H10N+ 1 72.0808 3.5 + 77.0389 C6H5+ 1 77.0386 4.27 + 92.0499 C6H6N+ 1 92.0495 4.86 + 100.0762 C5H10NO+ 1 100.0757 4.84 + 118.0868 C5H12NO2+ 1 118.0863 4.76 + 120.0449 C7H6NO+ 1 120.0444 4.53 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 55.018 1165.7 14 + 72.0447 10924.9 132 + 72.081 82108.4 999 + 77.0389 3139.2 38 + 92.0499 15545.7 189 + 100.0762 21650.6 263 + 118.0868 53767.8 654 + 120.0449 69875.7 850 +// diff --git a/UFZ/MSBNK-UFZ-WANA0106213166PH.txt b/UFZ/MSBNK-UFZ-WANA0106213166PH.txt new file mode 100644 index 00000000000..c54f147359e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0106213166PH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA0106213166PH +RECORD_TITLE: Carbetamide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Carbetamide +CH$NAME: Carbetamex +CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H16N2O3 +CH$EXACT_MASS: 236.116092372 +CH$SMILES: CCNC(=O)[C@@H](C)OC(=O)NC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m1/s1 +CH$LINK: CAS 16118-49-3 +CH$LINK: PUBCHEM CID:152031 +CH$LINK: INCHIKEY AMRQXHFXNZFDCH-SECBINFHSA-N +CH$LINK: CHEMSPIDER 133997 +CH$LINK: COMPTOX DTXSID7041756 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.334 min +MS$FOCUSED_ION: BASE_PEAK 237.1243 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.1234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14896589 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9600000000-fe04aeec12a7a41b85e6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0177 C3H3O+ 1 55.0178 -2.01 + 72.0445 C3H6NO+ 1 72.0444 1.06 + 72.0809 C4H10N+ 1 72.0808 1.05 + 77.0387 C6H5+ 1 77.0386 1.67 + 92.0497 C6H6N+ 1 92.0495 2.44 + 95.0494 C6H7O+ 1 95.0491 2.8 + 100.0759 C5H10NO+ 1 100.0757 2.5 + 105.045 C6H5N2+ 1 105.0447 2.88 + 118.0866 C5H12NO2+ 1 118.0863 2.64 + 120.0447 C7H6NO+ 1 120.0444 2.37 + 169.029 C11H5O2+ 1 169.0284 3.47 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 55.0177 6895.5 33 + 72.0445 29870.1 146 + 72.0809 203790.8 999 + 77.0387 19833.3 97 + 92.0497 49747.3 243 + 95.0494 4759.9 23 + 100.0759 40090.7 196 + 105.045 11379.8 55 + 118.0866 58575.6 287 + 120.0447 131646.1 645 + 169.029 1173.2 5 +// diff --git a/UFZ/MSBNK-UFZ-WANA0106237762PH.txt b/UFZ/MSBNK-UFZ-WANA0106237762PH.txt new file mode 100644 index 00000000000..755a13a435c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0106237762PH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA0106237762PH +RECORD_TITLE: Carbetamide; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Carbetamide +CH$NAME: Carbetamex +CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H16N2O3 +CH$EXACT_MASS: 236.116092372 +CH$SMILES: CCNC(=O)[C@@H](C)OC(=O)NC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m1/s1 +CH$LINK: CAS 16118-49-3 +CH$LINK: PUBCHEM CID:152031 +CH$LINK: INCHIKEY AMRQXHFXNZFDCH-SECBINFHSA-N +CH$LINK: CHEMSPIDER 133997 +CH$LINK: COMPTOX DTXSID7041756 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.334 min +MS$FOCUSED_ION: BASE_PEAK 237.1243 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.1234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14896589 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9400000000-80ddef1ed4b77ac11271 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 0.56 + 72.0446 C3H6NO+ 1 72.0444 3.6 + 72.081 C4H10N+ 1 72.0808 3.48 + 77.0389 C6H5+ 1 77.0386 3.95 + 92.0499 C6H6N+ 1 92.0495 4.84 + 95.0496 C6H7O+ 1 95.0491 4.33 + 100.0762 C5H10NO+ 1 100.0757 4.79 + 105.0452 C6H5N2+ 1 105.0447 4.7 + 120.0449 C7H6NO+ 1 120.0444 4.47 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 55.0179 10847 54 + 72.0446 28041.3 142 + 72.081 197242.9 999 + 77.0389 34236.7 173 + 92.0499 57586.8 291 + 95.0496 6730.7 34 + 100.0762 30062.7 152 + 105.0452 23179.5 117 + 120.0449 96668.2 489 +// diff --git a/UFZ/MSBNK-UFZ-WANA010625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA010625AF82PH.txt new file mode 100644 index 00000000000..afc78341b2e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA010625AF82PH.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-UFZ-WANA010625AF82PH +RECORD_TITLE: Carbetamide; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Carbetamide +CH$NAME: Carbetamex +CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H16N2O3 +CH$EXACT_MASS: 236.116092372 +CH$SMILES: CCNC(=O)[C@@H](C)OC(=O)NC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H16N2O3/c1-3-13-11(15)9(2)17-12(16)14-10-7-5-4-6-8-10/h4-9H,3H2,1-2H3,(H,13,15)(H,14,16)/t9-/m1/s1 +CH$LINK: CAS 16118-49-3 +CH$LINK: PUBCHEM CID:152031 +CH$LINK: INCHIKEY AMRQXHFXNZFDCH-SECBINFHSA-N +CH$LINK: CHEMSPIDER 133997 +CH$LINK: COMPTOX DTXSID7041756 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.334 min +MS$FOCUSED_ION: BASE_PEAK 237.1243 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.1234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14896589 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9300000000-35fae984b5769313e62e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 0.35 + 72.0446 C3H6NO+ 1 72.0444 2.86 + 72.081 C4H10N+ 1 72.0808 2.95 + 77.0389 C6H5+ 1 77.0386 3.55 + 92.0499 C6H6N+ 1 92.0495 4.35 + 95.0496 C6H7O+ 1 95.0491 4.73 + 100.0761 C5H10NO+ 1 100.0757 3.95 + 105.0452 C6H5N2+ 1 105.0447 4.33 + 118.0868 C5H12NO2+ 1 118.0863 4.38 + 120.0449 C7H6NO+ 1 120.0444 3.9 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 55.0179 7124.5 78 + 72.0446 12995.6 143 + 72.081 90395 999 + 77.0389 24335.6 268 + 92.0499 32512.8 359 + 95.0496 5673.5 62 + 100.0761 8522.2 94 + 105.0452 16978.1 187 + 118.0868 4268.5 47 + 120.0449 29822.9 329 +// diff --git a/UFZ/MSBNK-UFZ-WANA010701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA010701AD6CPH.txt new file mode 100644 index 00000000000..b261660f82e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA010701AD6CPH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA010701AD6CPH +RECORD_TITLE: Metalaxyl; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metalaxyl +CH$NAME: methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21NO4 +CH$EXACT_MASS: 279.147058152 +CH$SMILES: COCC(=O)N(C(C)C(=O)OC)C1=C(C)C=CC=C1C +CH$IUPAC: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 +CH$LINK: CAS 57837-19-1 +CH$LINK: CHEBI 82790 +CH$LINK: KEGG C10947 +CH$LINK: PUBCHEM CID:42586 +CH$LINK: INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 38839 +CH$LINK: COMPTOX DTXSID6024175 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.283 min +MS$FOCUSED_ION: BASE_PEAK 226.1345 +MS$FOCUSED_ION: PRECURSOR_M/Z 280.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9140982 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0090000000-1c3c86985ec7004c5cf1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 160.1124 C11H14N+ 1 160.1121 1.8 + 192.138 C12H18NO+ 1 192.1383 -1.26 + 220.1331 C13H18NO2+ 1 220.1332 -0.36 + 248.1279 C14H18NO3+ 1 248.1281 -0.72 + 280.1542 C15H22NO4+ 1 280.1543 -0.55 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 160.1124 1390 2 + 192.138 7667.2 13 + 220.1331 71421.6 121 + 248.1279 154946.5 263 + 280.1542 586879.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA010703B085PH.txt b/UFZ/MSBNK-UFZ-WANA010703B085PH.txt new file mode 100644 index 00000000000..ebaae64defe --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA010703B085PH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA010703B085PH +RECORD_TITLE: Metalaxyl; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metalaxyl +CH$NAME: methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21NO4 +CH$EXACT_MASS: 279.147058152 +CH$SMILES: COCC(=O)N(C(C)C(=O)OC)C1=C(C)C=CC=C1C +CH$IUPAC: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 +CH$LINK: CAS 57837-19-1 +CH$LINK: CHEBI 82790 +CH$LINK: KEGG C10947 +CH$LINK: PUBCHEM CID:42586 +CH$LINK: INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 38839 +CH$LINK: COMPTOX DTXSID6024175 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.283 min +MS$FOCUSED_ION: BASE_PEAK 226.1345 +MS$FOCUSED_ION: PRECURSOR_M/Z 280.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9140982 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00ea-0190000000-cced0d7e8c0af2326af9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 148.1123 C10H14N+ 1 148.1121 1.51 + 160.1124 C11H14N+ 1 160.1121 1.8 + 188.1075 C12H14NO+ 1 188.107 2.57 + 192.1386 C12H18NO+ 1 192.1383 1.36 + 208.1329 C12H18NO2+ 1 208.1332 -1.48 + 220.1335 C13H18NO2+ 1 220.1332 1.51 + 248.1284 C14H18NO3+ 1 248.1281 1.19 + 280.1547 C15H22NO4+ 1 280.1543 1.2 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 148.1123 11532.9 35 + 160.1124 17036.9 52 + 188.1075 1473 4 + 192.1386 101208.7 312 + 208.1329 1103.5 3 + 220.1335 323403.1 999 + 248.1284 183261.3 566 + 280.1547 168539.8 520 +// diff --git a/UFZ/MSBNK-UFZ-WANA010705070APH.txt b/UFZ/MSBNK-UFZ-WANA010705070APH.txt new file mode 100644 index 00000000000..f0415195766 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA010705070APH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA010705070APH +RECORD_TITLE: Metalaxyl; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metalaxyl +CH$NAME: methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21NO4 +CH$EXACT_MASS: 279.147058152 +CH$SMILES: COCC(=O)N(C(C)C(=O)OC)C1=C(C)C=CC=C1C +CH$IUPAC: InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3 +CH$LINK: CAS 57837-19-1 +CH$LINK: CHEBI 82790 +CH$LINK: KEGG C10947 +CH$LINK: PUBCHEM CID:42586 +CH$LINK: INCHIKEY ZQEIXNIJLIKNTD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 38839 +CH$LINK: COMPTOX DTXSID6024175 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.283 min +MS$FOCUSED_ION: BASE_PEAK 226.1345 +MS$FOCUSED_ION: PRECURSOR_M/Z 280.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9140982 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dl-0790000000-ca2ad134b02e7800199b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 148.1125 C10H14N+ 1 148.1121 2.85 + 160.1125 C11H14N+ 1 160.1121 2.76 + 192.1388 C12H18NO+ 1 192.1383 2.87 + 208.1336 C12H18NO2+ 1 208.1332 1.67 + 220.1338 C13H18NO2+ 1 220.1332 2.76 + 248.1287 C14H18NO3+ 1 248.1281 2.42 + 280.1548 C15H22NO4+ 1 280.1543 1.63 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 148.1125 32190.7 82 + 160.1125 48574.2 124 + 192.1388 320954.8 824 + 208.1336 2640.5 6 + 220.1338 389044.4 999 + 248.1287 47387.5 121 + 280.1548 14629.3 37 +// diff --git a/UFZ/MSBNK-UFZ-WANA0110213166PH.txt b/UFZ/MSBNK-UFZ-WANA0110213166PH.txt new file mode 100644 index 00000000000..8db57ab9d29 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0110213166PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA0110213166PH +RECORD_TITLE: Cyproconazole; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cyproconazole +CH$NAME: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18ClN3O +CH$EXACT_MASS: 291.113839876 +CH$SMILES: CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 +CH$LINK: CAS 94361-06-5 +CH$LINK: CHEBI 83748 +CH$LINK: KEGG C18456 +CH$LINK: PUBCHEM CID:86132 +CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77706 +CH$LINK: COMPTOX DTXSID0032601 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.333 min +MS$FOCUSED_ION: BASE_PEAK 292.122 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.1211 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5425866 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00fr-9700000000-86a9e9b0029fbbf13eef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 -0.02 + 71.037 ClH8N2+ 1 71.0371 -0.56 + 89.0389 C7H5+ 1 89.0386 3.38 + 125.0155 C7H6Cl+ 1 125.0153 1.8 + 138.9947 C7H4ClO+ 1 138.9945 1.45 + 139.0059 C6H4ClN2+ 2 139.0058 1.21 + 139.0314 C8H8Cl+ 1 139.0309 3.58 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 70.04 557274.4 999 + 71.037 1592.1 2 + 89.0389 1965.8 3 + 125.0155 437541.4 784 + 138.9947 23998.5 43 + 139.0059 7058.2 12 + 139.0314 3132.1 5 +// diff --git a/UFZ/MSBNK-UFZ-WANA0110237762PH.txt b/UFZ/MSBNK-UFZ-WANA0110237762PH.txt new file mode 100644 index 00000000000..303cce506dd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0110237762PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA0110237762PH +RECORD_TITLE: Cyproconazole; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cyproconazole +CH$NAME: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18ClN3O +CH$EXACT_MASS: 291.113839876 +CH$SMILES: CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 +CH$LINK: CAS 94361-06-5 +CH$LINK: CHEBI 83748 +CH$LINK: KEGG C18456 +CH$LINK: PUBCHEM CID:86132 +CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77706 +CH$LINK: COMPTOX DTXSID0032601 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.333 min +MS$FOCUSED_ION: BASE_PEAK 292.122 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.1211 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5425866 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00fr-9500000000-36ed0a23d9968f83e475 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0399 C2H4N3+ 1 70.04 -0.67 + 71.037 ClH8N2+ 1 71.0371 -1.42 + 89.0389 C7H5+ 1 89.0386 3.21 + 125.0154 C7H6Cl+ 1 125.0153 1 + 138.9947 C7H4ClO+ 1 138.9945 1.45 + 139.0057 C6H4ClN2+ 2 139.0058 -0.22 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 70.0399 203571.3 999 + 71.037 4873.8 23 + 89.0389 2564.5 12 + 125.0154 110675.7 543 + 138.9947 4223.9 20 + 139.0057 2535.2 12 +// diff --git a/UFZ/MSBNK-UFZ-WANA011025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA011025AF82PH.txt new file mode 100644 index 00000000000..c88cafddc6f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA011025AF82PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA011025AF82PH +RECORD_TITLE: Cyproconazole; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cyproconazole +CH$NAME: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18ClN3O +CH$EXACT_MASS: 291.113839876 +CH$SMILES: CC(C1CC1)C(O)(CN1C=NC=N1)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H18ClN3O/c1-11(12-2-3-12)15(20,8-19-10-17-9-18-19)13-4-6-14(16)7-5-13/h4-7,9-12,20H,2-3,8H2,1H3 +CH$LINK: CAS 94361-06-5 +CH$LINK: CHEBI 83748 +CH$LINK: KEGG C18456 +CH$LINK: PUBCHEM CID:86132 +CH$LINK: INCHIKEY UFNOUKDBUJZYDE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77706 +CH$LINK: COMPTOX DTXSID0032601 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.333 min +MS$FOCUSED_ION: BASE_PEAK 292.122 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.1211 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5425866 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00fr-9700000000-fae0eabff677376f0663 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0398 C2H4N3+ 1 70.04 -2.31 + 89.0384 C7H5+ 1 89.0386 -1.68 + 125.0152 C7H6Cl+ 1 125.0153 -0.46 + 139.0056 C6H4ClN2+ 2 139.0058 -1.31 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 70.0398 148652.9 999 + 89.0384 5372.3 36 + 125.0152 119323.6 801 + 139.0056 3562.3 23 +// diff --git a/UFZ/MSBNK-UFZ-WANA011101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA011101AD6CPH.txt new file mode 100644 index 00000000000..328c90be694 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA011101AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA011101AD6CPH +RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cyprodinil +CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15N3 +CH$EXACT_MASS: 225.12659748 +CH$SMILES: CC1=NC(NC2=CC=CC=C2)=NC(=C1)C1CC1 +CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +CH$LINK: CAS 121552-61-2 +CH$LINK: CHEBI 4045 +CH$LINK: KEGG C10914 +CH$LINK: PUBCHEM CID:86367 +CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77885 +CH$LINK: COMPTOX DTXSID1032359 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.365 min +MS$FOCUSED_ION: BASE_PEAK 226.1343 +MS$FOCUSED_ION: PRECURSOR_M/Z 226.1339 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 75034256 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0090000000-830a1c7f684321ee3172 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 226.1336 C14H16N3+ 1 226.1339 -1.18 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 226.1336 26246206 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA011103B085PH.txt b/UFZ/MSBNK-UFZ-WANA011103B085PH.txt new file mode 100644 index 00000000000..ad5b4f03973 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA011103B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA011103B085PH +RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cyprodinil +CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15N3 +CH$EXACT_MASS: 225.12659748 +CH$SMILES: CC1=NC(NC2=CC=CC=C2)=NC(=C1)C1CC1 +CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +CH$LINK: CAS 121552-61-2 +CH$LINK: CHEBI 4045 +CH$LINK: KEGG C10914 +CH$LINK: PUBCHEM CID:86367 +CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77885 +CH$LINK: COMPTOX DTXSID1032359 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.365 min +MS$FOCUSED_ION: BASE_PEAK 226.1343 +MS$FOCUSED_ION: PRECURSOR_M/Z 226.1339 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 75034256 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0090000000-830a1c7f684321ee3172 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 226.1336 C14H16N3+ 1 226.1339 -1.32 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 226.1336 29107900 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA011105070APH.txt b/UFZ/MSBNK-UFZ-WANA011105070APH.txt new file mode 100644 index 00000000000..b0bc4177993 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA011105070APH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA011105070APH +RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cyprodinil +CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15N3 +CH$EXACT_MASS: 225.12659748 +CH$SMILES: CC1=NC(NC2=CC=CC=C2)=NC(=C1)C1CC1 +CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +CH$LINK: CAS 121552-61-2 +CH$LINK: CHEBI 4045 +CH$LINK: KEGG C10914 +CH$LINK: PUBCHEM CID:86367 +CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77885 +CH$LINK: COMPTOX DTXSID1032359 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.365 min +MS$FOCUSED_ION: BASE_PEAK 226.1343 +MS$FOCUSED_ION: PRECURSOR_M/Z 226.1339 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 75034256 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0090000000-830a1c7f684321ee3172 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 226.1336 C14H16N3+ 1 226.1339 -1.25 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 226.1336 27806394 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA011111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA011111C9CFPH.txt new file mode 100644 index 00000000000..40241f2ddff --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA011111C9CFPH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA011111C9CFPH +RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cyprodinil +CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15N3 +CH$EXACT_MASS: 225.12659748 +CH$SMILES: CC1=NC(NC2=CC=CC=C2)=NC(=C1)C1CC1 +CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +CH$LINK: CAS 121552-61-2 +CH$LINK: CHEBI 4045 +CH$LINK: KEGG C10914 +CH$LINK: PUBCHEM CID:86367 +CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77885 +CH$LINK: COMPTOX DTXSID1032359 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.286 min +MS$FOCUSED_ION: BASE_PEAK 226.1345 +MS$FOCUSED_ION: PRECURSOR_M/Z 226.1339 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 40065844 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0090000000-b5e585b994f2317cb5e4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 108.0809 C7H10N+ 1 108.0808 1.22 + 133.076 C8H9N2+ 1 133.076 0.07 + 144.0808 C10H10N+ 1 144.0808 0.31 + 185.1077 C12H13N2+ 1 185.1073 2.15 + 226.1339 C14H16N3+ 1 226.1339 0.21 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 108.0809 29651 1 + 133.076 20097 1 + 144.0808 23365 1 + 185.1077 38834 1 + 226.1339 19678334 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA011113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA011113D9F1PH.txt new file mode 100644 index 00000000000..33252e39b66 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA011113D9F1PH.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-UFZ-WANA011113D9F1PH +RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cyprodinil +CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15N3 +CH$EXACT_MASS: 225.12659748 +CH$SMILES: CC1=NC(NC2=CC=CC=C2)=NC(=C1)C1CC1 +CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +CH$LINK: CAS 121552-61-2 +CH$LINK: CHEBI 4045 +CH$LINK: KEGG C10914 +CH$LINK: PUBCHEM CID:86367 +CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77885 +CH$LINK: COMPTOX DTXSID1032359 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.286 min +MS$FOCUSED_ION: BASE_PEAK 226.1345 +MS$FOCUSED_ION: PRECURSOR_M/Z 226.1339 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 40065844 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0090000000-057aa8506a77151f49e6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 -0.22 + 92.0498 C6H6N+ 1 92.0495 3.12 + 93.0574 C6H7N+ 1 93.0573 1.27 + 106.0651 C7H8N+ 1 106.0651 0.17 + 108.0807 C7H10N+ 1 108.0808 -0.47 + 118.0653 C8H8N+ 1 118.0651 1.76 + 119.0603 C7H7N2+ 1 119.0604 -0.99 + 123.0916 C7H11N2+ 1 123.0917 -0.84 + 133.076 C8H9N2+ 1 133.076 -0.27 + 144.0808 C10H10N+ 1 144.0808 0.31 + 145.076 C9H9N2+ 1 145.076 -0.41 + 159.0916 C10H11N2+ 1 159.0917 -0.17 + 184.0868 C11H10N3+ 1 184.0869 -0.4 + 185.1074 C12H13N2+ 1 185.1073 0.5 + 198.1021 C12H12N3+ 1 198.1026 -2.46 + 209.1073 C14H13N2+ 1 209.1073 -0.1 + 210.1024 C13H12N3+ 1 210.1026 -0.66 + 211.1104 C13H13N3+ 1 211.1104 0.15 + 226.1338 C14H16N3+ 1 226.1339 -0.33 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 91.0542 47576.6 1 + 92.0498 40588.3 1 + 93.0574 74979.5 2 + 106.0651 81178.7 2 + 108.0807 547972.9 15 + 118.0653 44422 1 + 119.0603 131529.2 3 + 123.0916 69732 1 + 133.076 388080.1 10 + 144.0808 276985.2 7 + 145.076 36370.8 1 + 159.0916 109708 3 + 184.0868 112469.3 3 + 185.1074 251621.7 7 + 198.1021 37758 1 + 209.1073 253155.4 7 + 210.1024 189784.8 5 + 211.1104 101465.6 2 + 226.1338 35786792 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0111155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0111155BE0PH.txt new file mode 100644 index 00000000000..0a8f0644ea6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0111155BE0PH.txt @@ -0,0 +1,140 @@ +ACCESSION: MSBNK-UFZ-WANA0111155BE0PH +RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cyprodinil +CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15N3 +CH$EXACT_MASS: 225.12659748 +CH$SMILES: CC1=NC(NC2=CC=CC=C2)=NC(=C1)C1CC1 +CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +CH$LINK: CAS 121552-61-2 +CH$LINK: CHEBI 4045 +CH$LINK: KEGG C10914 +CH$LINK: PUBCHEM CID:86367 +CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77885 +CH$LINK: COMPTOX DTXSID1032359 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.286 min +MS$FOCUSED_ION: BASE_PEAK 226.1345 +MS$FOCUSED_ION: PRECURSOR_M/Z 226.1339 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 40065844 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0290000000-a7d8828854492d2500e4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0541 C6H7+ 1 79.0542 -1.28 + 80.0495 C5H6N+ 1 80.0495 0.03 + 81.0699 C6H9+ 1 81.0699 0.2 + 82.0651 C5H8N+ 1 82.0651 -0.4 + 91.0543 C7H7+ 1 91.0542 0.37 + 92.0495 C6H6N+ 1 92.0495 0.47 + 93.0573 C6H7N+ 1 93.0573 -0.04 + 94.0651 C6H8N+ 1 94.0651 -0.05 + 104.0496 C7H6N+ 1 104.0495 1.43 + 106.0651 C7H8N+ 1 106.0651 -0.33 + 107.0606 C6H7N2+ 1 107.0604 2.19 + 108.0681 C6H8N2+ 1 108.0682 -0.59 + 108.0808 C7H10N+ 1 108.0808 -0.05 + 109.0761 C6H9N2+ 1 109.076 0.53 + 109.0885 C7H11N+ 1 109.0886 -0.61 + 116.0497 C8H6N+ 1 116.0495 1.59 + 117.0573 C8H7N+ 1 117.0573 -0.18 + 118.0526 C7H6N2+ 1 118.0525 0.23 + 118.0651 C8H8N+ 1 118.0651 -0.18 + 119.0603 C7H7N2+ 1 119.0604 -0.35 + 123.0917 C7H11N2+ 1 123.0917 -0.04 + 131.0605 C8H7N2+ 1 131.0604 0.77 + 132.0682 C8H8N2+ 1 132.0682 0.07 + 133.076 C8H9N2+ 1 133.076 -0.16 + 142.0651 C10H8N+ 1 142.0651 -0.11 + 143.0604 C9H7N2+ 1 143.0604 0.44 + 144.0808 C10H10N+ 1 144.0808 0.1 + 145.0761 C9H9N2+ 1 145.076 0.85 + 158.0965 C11H12N+ 1 158.0964 0.2 + 159.0918 C10H11N2+ 1 159.0917 0.5 + 167.0728 C12H9N+ 1 167.073 -0.68 + 168.0808 C12H10N+ 1 168.0808 -0.04 + 169.0763 C11H9N2+ 1 169.076 1.7 + 182.0966 C13H12N+ 1 182.0964 1.22 + 183.0915 C12H11N2+ 1 183.0917 -1.01 + 184.0868 C11H10N3+ 1 184.0869 -0.65 + 185.1074 C12H13N2+ 1 185.1073 0.42 + 194.0837 C13H10N2+ 1 194.0838 -0.84 + 197.0944 C12H11N3+ 1 197.0947 -1.94 + 198.1024 C12H12N3+ 1 198.1026 -0.76 + 199.1234 C13H15N2+ 1 199.123 2.38 + 208.0998 C14H12N2+ 1 208.0995 1.2 + 209.1074 C14H13N2+ 1 209.1073 0.26 + 210.1027 C13H12N3+ 1 210.1026 0.43 + 211.1104 C13H13N3+ 1 211.1104 -0.14 + 224.1187 C14H14N3+ 1 224.1182 1.96 + 226.1338 C14H16N3+ 1 226.1339 -0.2 +PK$NUM_PEAK: 47 +PK$PEAK: m/z int. rel.int. + 79.0541 76784 2 + 80.0495 63646.2 1 + 81.0699 80336.4 2 + 82.0651 121239.8 3 + 91.0543 321660.9 9 + 92.0495 287153.2 8 + 93.0573 698762.1 21 + 94.0651 79988.5 2 + 104.0496 63988.1 1 + 106.0651 572692.6 17 + 107.0606 37206.1 1 + 108.0681 143620.3 4 + 108.0808 2356116 72 + 109.0761 126592.9 3 + 109.0885 55988.7 1 + 116.0497 109413.6 3 + 117.0573 98179 3 + 118.0526 256688.8 7 + 118.0651 256558.3 7 + 119.0603 617721.2 18 + 123.0917 232765.6 7 + 131.0605 115010.7 3 + 132.0682 193450.1 5 + 133.076 1377745.6 42 + 142.0651 97777.8 3 + 143.0604 251648.9 7 + 144.0808 871910.8 26 + 145.0761 175863.2 5 + 158.0965 53040.5 1 + 159.0918 372072.4 11 + 167.0728 54990.5 1 + 168.0808 128832.6 3 + 169.0763 90164.9 2 + 182.0966 59348.7 1 + 183.0915 112178.8 3 + 184.0868 481603.3 14 + 185.1074 537145.1 16 + 194.0837 180277.4 5 + 197.0944 43418.5 1 + 198.1024 158119.8 4 + 199.1234 34407.2 1 + 208.0998 60529.9 1 + 209.1074 733980.7 22 + 210.1027 708076.2 21 + 211.1104 281016.9 8 + 224.1187 112140 3 + 226.1338 32526252 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0111213166PH.txt b/UFZ/MSBNK-UFZ-WANA0111213166PH.txt new file mode 100644 index 00000000000..110804c8a4a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0111213166PH.txt @@ -0,0 +1,182 @@ +ACCESSION: MSBNK-UFZ-WANA0111213166PH +RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cyprodinil +CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15N3 +CH$EXACT_MASS: 225.12659748 +CH$SMILES: CC1=NC(NC2=CC=CC=C2)=NC(=C1)C1CC1 +CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +CH$LINK: CAS 121552-61-2 +CH$LINK: CHEBI 4045 +CH$LINK: KEGG C10914 +CH$LINK: PUBCHEM CID:86367 +CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77885 +CH$LINK: COMPTOX DTXSID1032359 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.275 min +MS$FOCUSED_ION: BASE_PEAK 226.1345 +MS$FOCUSED_ION: PRECURSOR_M/Z 226.1339 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33125074 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-2790000000-dae535564f77beee4a83 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.68 + 67.0541 C5H7+ 1 67.0542 -2.36 + 68.0493 C4H6N+ 1 68.0495 -2.79 + 77.0385 C6H5+ 1 77.0386 -0.81 + 79.0542 C6H7+ 1 79.0542 -0.36 + 80.0494 C5H6N+ 1 80.0495 -0.39 + 81.0698 C6H9+ 1 81.0699 -0.6 + 82.0651 C5H8N+ 1 82.0651 -0.26 + 83.0603 C4H7N2+ 1 83.0604 -0.4 + 84.0807 C5H10N+ 1 84.0808 -1.33 + 91.0542 C7H7+ 1 91.0542 -0.07 + 92.0495 C6H6N+ 1 92.0495 -0.13 + 92.0621 C7H8+ 1 92.0621 0.67 + 93.0573 C6H7N+ 1 93.0573 -0.05 + 94.0652 C6H8N+ 1 94.0651 0.91 + 104.0495 C7H6N+ 1 104.0495 0.17 + 105.0446 C6H5N2+ 1 105.0447 -1.26 + 106.0651 C7H8N+ 1 106.0651 -0.06 + 107.0606 C6H7N2+ 1 107.0604 1.89 + 107.0728 C7H9N+ 1 107.073 -1.48 + 108.0681 C6H8N2+ 1 108.0682 -0.6 + 108.0808 C7H10N+ 1 108.0808 0.01 + 109.076 C6H9N2+ 1 109.076 -0.32 + 109.0886 C7H11N+ 1 109.0886 -0.13 + 116.0495 C8H6N+ 1 116.0495 0.02 + 117.0572 C8H7N+ 1 117.0573 -0.63 + 118.0526 C7H6N2+ 1 118.0525 0.11 + 118.0651 C8H8N+ 1 118.0651 -0.17 + 119.0604 C7H7N2+ 1 119.0604 -0.09 + 123.0916 C7H11N2+ 1 123.0917 -0.77 + 131.0604 C8H7N2+ 1 131.0604 0.08 + 132.0682 C8H8N2+ 1 132.0682 0.2 + 133.076 C8H9N2+ 1 133.076 -0.14 + 142.065 C10H8N+ 1 142.0651 -0.63 + 143.0604 C9H7N2+ 1 143.0604 -0.07 + 144.0808 C10H10N+ 1 144.0808 0.22 + 145.0762 C9H9N2+ 1 145.076 0.97 + 155.0605 C10H7N2+ 1 155.0604 1.04 + 157.0758 C10H9N2+ 1 157.076 -1.61 + 158.0964 C11H12N+ 1 158.0964 0.02 + 159.0916 C10H11N2+ 1 159.0917 -0.16 + 167.0603 C11H7N2+ 1 167.0604 -0.5 + 167.073 C12H9N+ 1 167.073 0.58 + 168.0687 C11H8N2+ 1 168.0682 2.87 + 168.0808 C12H10N+ 1 168.0808 -0.05 + 169.0761 C11H9N2+ 1 169.076 0.69 + 170.0836 C11H10N2+ 1 170.0838 -1.19 + 171.0916 C11H11N2+ 1 171.0917 -0.47 + 181.0759 C12H9N2+ 1 181.076 -0.77 + 182.0841 C12H10N2+ 1 182.0838 1.16 + 182.0967 C13H12N+ 1 182.0964 1.4 + 183.0793 C11H9N3+ 1 183.0791 0.93 + 183.0917 C12H11N2+ 1 183.0917 0.33 + 184.087 C11H10N3+ 1 184.0869 0.27 + 185.1073 C12H13N2+ 1 185.1073 0.01 + 192.0809 C14H10N+ 1 192.0808 0.49 + 193.0762 C13H9N2+ 1 193.076 1.07 + 194.0839 C13H10N2+ 1 194.0838 0.28 + 197.0947 C12H11N3+ 1 197.0947 -0.23 + 198.1022 C12H12N3+ 1 198.1026 -1.92 + 199.1106 C12H13N3+ 1 199.1104 1.24 + 207.0915 C14H11N2+ 1 207.0917 -0.75 + 208.0996 C14H12N2+ 1 208.0995 0.43 + 209.1073 C14H13N2+ 1 209.1073 0 + 210.1026 C13H12N3+ 1 210.1026 0.16 + 211.1106 C13H13N3+ 1 211.1104 0.82 + 224.1184 C14H14N3+ 1 224.1182 0.65 + 226.1338 C14H16N3+ 1 226.1339 -0.22 +PK$NUM_PEAK: 68 +PK$PEAK: m/z int. rel.int. + 65.0384 108827.9 8 + 67.0541 188137.7 15 + 68.0493 96223.8 7 + 77.0385 83823.4 6 + 79.0542 191670 15 + 80.0494 132352.8 10 + 81.0698 192379.7 15 + 82.0651 125694 10 + 83.0603 31145.4 2 + 84.0807 66837.9 5 + 91.0542 562867.1 45 + 92.0495 508322.7 41 + 92.0621 86391.4 7 + 93.0573 1244525.9 101 + 94.0652 132529.4 10 + 104.0495 59180.7 4 + 105.0446 53648 4 + 106.0651 834885.1 68 + 107.0606 72850 5 + 107.0728 40716.8 3 + 108.0681 173562.8 14 + 108.0808 2430980.8 198 + 109.076 150868.3 12 + 109.0886 100586.9 8 + 116.0495 229066.8 18 + 117.0572 135583 11 + 118.0526 426904.5 34 + 118.0651 314143.1 25 + 119.0604 889626 72 + 123.0916 144121.6 11 + 131.0604 195945.7 15 + 132.0682 279701.8 22 + 133.076 1312419.5 107 + 142.065 133993.8 10 + 143.0604 320163.8 26 + 144.0808 748803.1 61 + 145.0762 194573 15 + 155.0605 21380.6 1 + 157.0758 42217.1 3 + 158.0964 46486.9 3 + 159.0916 315750.9 25 + 167.0603 32041.8 2 + 167.073 118846 9 + 168.0687 40160.2 3 + 168.0808 171160.8 13 + 169.0761 120974.7 9 + 170.0836 55435.4 4 + 171.0916 41855.5 3 + 181.0759 31834.5 2 + 182.0841 53694.4 4 + 182.0967 49872.7 4 + 183.0793 31984.1 2 + 183.0917 124221.6 10 + 184.087 446166.8 36 + 185.1073 406103.9 33 + 192.0809 34778.8 2 + 193.0762 66584.8 5 + 194.0839 320511.3 26 + 197.0947 55226.3 4 + 198.1022 124950.3 10 + 199.1106 24050.8 1 + 207.0915 100802.2 8 + 208.0996 135036.1 11 + 209.1073 604367.2 49 + 210.1026 650772.4 53 + 211.1106 210121 17 + 224.1184 138166.1 11 + 226.1338 12249984 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0111237762PH.txt b/UFZ/MSBNK-UFZ-WANA0111237762PH.txt new file mode 100644 index 00000000000..dc568152cc3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0111237762PH.txt @@ -0,0 +1,214 @@ +ACCESSION: MSBNK-UFZ-WANA0111237762PH +RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cyprodinil +CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15N3 +CH$EXACT_MASS: 225.12659748 +CH$SMILES: CC1=NC(NC2=CC=CC=C2)=NC(=C1)C1CC1 +CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +CH$LINK: CAS 121552-61-2 +CH$LINK: CHEBI 4045 +CH$LINK: KEGG C10914 +CH$LINK: PUBCHEM CID:86367 +CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77885 +CH$LINK: COMPTOX DTXSID1032359 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.275 min +MS$FOCUSED_ION: BASE_PEAK 226.1345 +MS$FOCUSED_ION: PRECURSOR_M/Z 226.1339 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33125074 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-056u-4940000000-cf67e9382cca79b37ef3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.56 + 67.0541 C5H7+ 1 67.0542 -2.13 + 68.0493 C4H6N+ 1 68.0495 -2.56 + 77.0385 C6H5+ 1 77.0386 -0.81 + 79.0542 C6H7+ 1 79.0542 -0.45 + 80.0494 C5H6N+ 1 80.0495 -0.49 + 81.0698 C6H9+ 1 81.0699 -0.69 + 82.0651 C5H8N+ 1 82.0651 -0.45 + 83.0603 C4H7N2+ 1 83.0604 -0.77 + 84.0808 C5H10N+ 1 84.0808 0.57 + 89.0388 C7H5+ 1 89.0386 2.26 + 91.0542 C7H7+ 1 91.0542 0.1 + 92.0495 C6H6N+ 1 92.0495 0.12 + 92.062 C7H8+ 1 92.0621 -0.41 + 93.0573 C6H7N+ 1 93.0573 -0.13 + 94.0651 C6H8N+ 1 94.0651 -0.06 + 104.0495 C7H6N+ 1 104.0495 0.1 + 105.0448 C6H5N2+ 1 105.0447 0.77 + 106.0651 C7H8N+ 1 106.0651 0.16 + 107.0602 C6H7N2+ 1 107.0604 -1.67 + 107.0728 C7H9N+ 1 107.073 -1.48 + 108.0681 C6H8N2+ 1 108.0682 -0.53 + 108.0808 C7H10N+ 1 108.0808 -0.06 + 109.076 C6H9N2+ 1 109.076 0.03 + 109.0888 C7H11N+ 1 109.0886 2.17 + 115.0548 C9H7+ 1 115.0542 4.57 + 116.0494 C8H6N+ 1 116.0495 -0.37 + 117.0445 C7H5N2+ 1 117.0447 -2.23 + 117.0573 C8H7N+ 1 117.0573 -0.11 + 118.0525 C7H6N2+ 1 118.0525 -0.15 + 118.0651 C8H8N+ 1 118.0651 -0.24 + 119.0603 C7H7N2+ 1 119.0604 -0.22 + 123.0917 C7H11N2+ 1 123.0917 0.16 + 128.0494 C9H6N+ 1 128.0495 -0.3 + 130.0652 C9H8N+ 1 130.0651 0.53 + 131.0604 C8H7N2+ 1 131.0604 0.08 + 132.0683 C8H8N2+ 1 132.0682 0.43 + 133.076 C8H9N2+ 1 133.076 -0.14 + 141.07 C11H9+ 1 141.0699 1.09 + 142.065 C10H8N+ 1 142.0651 -0.63 + 143.0604 C9H7N2+ 1 143.0604 0.03 + 143.0726 C10H9N+ 1 143.073 -2.76 + 144.0559 C8H6N3+ 1 144.0556 1.95 + 144.0808 C10H10N+ 1 144.0808 0.22 + 145.076 C9H9N2+ 1 145.076 -0.29 + 148.0869 C8H10N3+ 1 148.0869 -0.06 + 156.0683 C10H8N2+ 1 156.0682 0.93 + 156.0802 C11H10N+ 1 156.0808 -3.98 + 157.0761 C10H9N2+ 1 157.076 0.24 + 158.0965 C11H12N+ 1 158.0964 0.4 + 159.0917 C10H11N2+ 1 159.0917 0.03 + 165.0699 C13H9+ 1 165.0699 0.01 + 167.0605 C11H7N2+ 1 167.0604 0.78 + 167.0729 C12H9N+ 1 167.073 -0.33 + 168.0682 C11H8N2+ 1 168.0682 0.24 + 168.0808 C12H10N+ 1 168.0808 -0.14 + 169.0761 C11H9N2+ 1 169.076 0.24 + 170.084 C11H10N2+ 1 170.0838 1.05 + 171.0919 C11H11N2+ 1 171.0917 1.41 + 181.0763 C12H9N2+ 1 181.076 1.42 + 182.0837 C12H10N2+ 1 182.0838 -0.68 + 182.0967 C13H12N+ 1 182.0964 1.23 + 183.0792 C11H9N3+ 1 183.0791 0.51 + 183.0918 C12H11N2+ 1 183.0917 0.5 + 184.087 C11H10N3+ 1 184.0869 0.18 + 184.1125 C13H14N+ 1 184.1121 2.14 + 185.1074 C12H13N2+ 1 185.1073 0.17 + 191.0731 C14H9N+ 1 191.073 0.65 + 192.0809 C14H10N+ 1 192.0808 0.41 + 193.0762 C13H9N2+ 1 193.076 1.07 + 193.0887 C14H11N+ 1 193.0886 0.26 + 194.0839 C13H10N2+ 1 194.0838 0.44 + 196.0872 C12H10N3+ 1 196.0869 1.39 + 197.0945 C12H11N3+ 1 197.0947 -1.08 + 198.1027 C12H12N3+ 1 198.1026 0.62 + 199.1097 C12H13N3+ 1 199.1104 -3.36 + 199.1234 C13H15N2+ 1 199.123 2.37 + 207.0918 C14H11N2+ 1 207.0917 0.72 + 208.0995 C14H12N2+ 1 208.0995 -0.16 + 209.1073 C14H13N2+ 1 209.1073 0.07 + 210.1026 C13H12N3+ 1 210.1026 0.09 + 211.1105 C13H13N3+ 1 211.1104 0.53 + 224.118 C14H14N3+ 1 224.1182 -1.12 + 226.1339 C14H16N3+ 1 226.1339 -0.08 +PK$NUM_PEAK: 84 +PK$PEAK: m/z int. rel.int. + 65.0384 335418.1 47 + 67.0541 424409.5 59 + 68.0493 228032.3 32 + 77.0385 382475.1 53 + 79.0542 624027.1 88 + 80.0494 334757.4 47 + 81.0698 477171.7 67 + 82.0651 252280 35 + 83.0603 52153.4 7 + 84.0808 140794.2 19 + 89.0388 43537.3 6 + 91.0542 1522575.9 214 + 92.0495 1031984.9 145 + 92.062 223214.3 31 + 93.0573 3293128.5 464 + 94.0651 304054.6 42 + 104.0495 208906.7 29 + 105.0448 208822.5 29 + 106.0651 1665653.8 235 + 107.0602 79579.4 11 + 107.0728 87283.2 12 + 108.0681 360776.3 50 + 108.0808 3555779.8 501 + 109.076 250036.8 35 + 109.0888 85017.6 12 + 115.0548 75654.1 10 + 116.0494 439468.2 62 + 117.0445 62998.8 8 + 117.0573 285410.8 40 + 118.0525 1062946.4 150 + 118.0651 520495 73 + 119.0603 1533139.6 216 + 123.0917 160219.9 22 + 128.0494 42145.8 5 + 130.0652 57452.4 8 + 131.0604 446657.1 63 + 132.0683 681176.8 96 + 133.076 1625157 229 + 141.07 40838.4 5 + 142.065 233982 33 + 143.0604 646673.6 91 + 143.0726 52524.9 7 + 144.0559 51601.6 7 + 144.0808 884819.6 124 + 145.076 330277.8 46 + 148.0869 30475.8 4 + 156.0683 54268 7 + 156.0802 33281.6 4 + 157.0761 117847.4 16 + 158.0965 44842.9 6 + 159.0917 386347.6 54 + 165.0699 49351.8 6 + 167.0605 79996.8 11 + 167.0729 225766.8 31 + 168.0682 122421.5 17 + 168.0808 310568.4 43 + 169.0761 179871 25 + 170.084 53851.8 7 + 171.0919 68396.2 9 + 181.0763 92413.4 13 + 182.0837 147213.6 20 + 182.0967 45669.7 6 + 183.0792 116231.4 16 + 183.0918 170541.6 24 + 184.087 535286.1 75 + 184.1125 33773.5 4 + 185.1074 395522.3 55 + 191.0731 31880.6 4 + 192.0809 45292.6 6 + 193.0762 177286.6 25 + 193.0887 40084.6 5 + 194.0839 612145.6 86 + 196.0872 56638.4 7 + 197.0945 103254.5 14 + 198.1027 223660.1 31 + 199.1097 59181.6 8 + 199.1234 62151.1 8 + 207.0918 259515.5 36 + 208.0995 213500 30 + 209.1073 593057.2 83 + 210.1026 973507.4 137 + 211.1105 238166.3 33 + 224.118 302655.9 42 + 226.1339 7077413.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA011125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA011125AF82PH.txt new file mode 100644 index 00000000000..f8f440298ea --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA011125AF82PH.txt @@ -0,0 +1,214 @@ +ACCESSION: MSBNK-UFZ-WANA011125AF82PH +RECORD_TITLE: Cyprodinil; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cyprodinil +CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15N3 +CH$EXACT_MASS: 225.12659748 +CH$SMILES: CC1=NC(NC2=CC=CC=C2)=NC(=C1)C1CC1 +CH$IUPAC: InChI=1S/C14H15N3/c1-10-9-13(11-7-8-11)17-14(15-10)16-12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,15,16,17) +CH$LINK: CAS 121552-61-2 +CH$LINK: CHEBI 4045 +CH$LINK: KEGG C10914 +CH$LINK: PUBCHEM CID:86367 +CH$LINK: INCHIKEY HAORKNGNJCEJBX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77885 +CH$LINK: COMPTOX DTXSID1032359 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.275 min +MS$FOCUSED_ION: BASE_PEAK 226.1345 +MS$FOCUSED_ION: PRECURSOR_M/Z 226.1339 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33125074 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052f-6910000000-6aa55170589aa335bd4b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.79 + 67.0541 C5H7+ 1 67.0542 -2.47 + 68.0493 C4H6N+ 1 68.0495 -2.23 + 77.0385 C6H5+ 1 77.0386 -0.91 + 79.0542 C6H7+ 1 79.0542 -0.94 + 80.0494 C5H6N+ 1 80.0495 -0.77 + 81.0698 C6H9+ 1 81.0699 -0.88 + 82.0651 C5H8N+ 1 82.0651 -0.64 + 83.0602 C4H7N2+ 1 83.0604 -1.87 + 84.0808 C5H10N+ 1 84.0808 -0.15 + 89.0386 C7H5+ 1 89.0386 -0.13 + 91.0542 C7H7+ 1 91.0542 0.02 + 92.0495 C6H6N+ 1 92.0495 -0.13 + 92.0621 C7H8+ 1 92.0621 0.09 + 93.0573 C6H7N+ 1 93.0573 -0.46 + 94.0651 C6H8N+ 1 94.0651 -0.55 + 104.0495 C7H6N+ 1 104.0495 0.02 + 105.0447 C6H5N2+ 1 105.0447 -0.24 + 106.0651 C7H8N+ 1 106.0651 -0.2 + 107.0603 C6H7N2+ 1 107.0604 -1.1 + 107.0729 C7H9N+ 1 107.073 -0.91 + 108.0682 C6H8N2+ 1 108.0682 -0.17 + 108.0808 C7H10N+ 1 108.0808 -0.2 + 109.076 C6H9N2+ 1 109.076 -0.39 + 109.0885 C7H11N+ 1 109.0886 -1.18 + 115.0542 C9H7+ 1 115.0542 -0.27 + 116.0495 C8H6N+ 1 116.0495 0.02 + 117.0448 C7H5N2+ 1 117.0447 0.44 + 117.0573 C8H7N+ 1 117.0573 0.02 + 118.0525 C7H6N2+ 1 118.0525 -0.21 + 118.0651 C8H8N+ 1 118.0651 -0.3 + 119.0603 C7H7N2+ 1 119.0604 -0.35 + 123.0917 C7H11N2+ 1 123.0917 0.09 + 128.0492 C9H6N+ 1 128.0495 -2.09 + 130.0652 C9H8N+ 1 130.0651 0.88 + 131.0603 C8H7N2+ 1 131.0604 -0.27 + 132.0682 C8H8N2+ 1 132.0682 -0.03 + 133.076 C8H9N2+ 1 133.076 -0.37 + 141.0697 C11H9+ 1 141.0699 -1.29 + 142.0651 C10H8N+ 1 142.0651 -0.52 + 143.0604 C9H7N2+ 1 143.0604 0.03 + 143.073 C10H9N+ 1 143.073 0.23 + 144.056 C8H6N3+ 1 144.0556 2.27 + 144.0807 C10H10N+ 1 144.0808 -0.2 + 145.076 C9H9N2+ 1 145.076 -0.5 + 148.0873 C8H10N3+ 1 148.0869 2.82 + 155.0607 C10H7N2+ 1 155.0604 1.83 + 156.0683 C10H8N2+ 1 156.0682 0.54 + 156.0813 C11H10N+ 1 156.0808 3.26 + 157.0758 C10H9N2+ 1 157.076 -1.32 + 158.0844 C10H10N2+ 1 158.0838 3.41 + 158.0965 C11H12N+ 1 158.0964 0.6 + 159.0918 C10H11N2+ 1 159.0917 0.7 + 165.07 C13H9+ 1 165.0699 0.84 + 167.0607 C11H7N2+ 1 167.0604 1.79 + 167.0729 C12H9N+ 1 167.073 -0.33 + 168.0681 C11H8N2+ 1 168.0682 -0.49 + 168.0808 C12H10N+ 1 168.0808 0.04 + 169.0761 C11H9N2+ 1 169.076 0.69 + 170.0842 C11H10N2+ 1 170.0838 1.95 + 171.0918 C11H11N2+ 1 171.0917 0.6 + 181.0762 C12H9N2+ 1 181.076 1.17 + 182.0838 C12H10N2+ 1 182.0838 -0.01 + 182.0961 C13H12N+ 1 182.0964 -1.7 + 183.079 C11H9N3+ 1 183.0791 -0.32 + 183.0916 C12H11N2+ 1 183.0917 -0.17 + 184.087 C11H10N3+ 1 184.0869 0.27 + 185.1074 C12H13N2+ 1 185.1073 0.42 + 191.0733 C14H9N+ 1 191.073 2.09 + 192.0813 C14H10N+ 1 192.0808 2.88 + 193.076 C13H9N2+ 1 193.076 0.04 + 193.0886 C14H11N+ 1 193.0886 -0.21 + 194.0839 C13H10N2+ 1 194.0838 0.12 + 196.0866 C12H10N3+ 1 196.0869 -1.56 + 197.0947 C12H11N3+ 1 197.0947 0 + 198.1026 C12H12N3+ 1 198.1026 0.32 + 199.1098 C12H13N3+ 1 199.1104 -3.05 + 207.0918 C14H11N2+ 1 207.0917 0.5 + 208.0997 C14H12N2+ 1 208.0995 1.09 + 209.1072 C14H13N2+ 1 209.1073 -0.59 + 210.1025 C13H12N3+ 1 210.1026 -0.13 + 211.1103 C13H13N3+ 1 211.1104 -0.55 + 224.1182 C14H14N3+ 1 224.1182 0.04 + 226.1338 C14H16N3+ 1 226.1339 -0.22 +PK$NUM_PEAK: 84 +PK$PEAK: m/z int. rel.int. + 65.0384 708067.8 135 + 67.0541 441790.8 84 + 68.0493 374280.8 71 + 77.0385 859606 164 + 79.0542 1071058.4 204 + 80.0494 465224.7 88 + 81.0698 662251.1 126 + 82.0651 332839.1 63 + 83.0602 35811.5 6 + 84.0808 166754.3 31 + 89.0386 104904.6 20 + 91.0542 2162761.5 413 + 92.0495 1339495.6 256 + 92.0621 314466 60 + 93.0573 5224670 999 + 94.0651 388386.8 74 + 104.0495 333122.2 63 + 105.0447 619065 118 + 106.0651 1995580 381 + 107.0603 83171.7 15 + 107.0729 180239.4 34 + 108.0682 465335.5 88 + 108.0808 2992545.5 572 + 109.076 231810.5 44 + 109.0885 50249.1 9 + 115.0542 117464.9 22 + 116.0495 571648.4 109 + 117.0448 52161.3 9 + 117.0573 451374.8 86 + 118.0525 1602733.9 306 + 118.0651 568956.9 108 + 119.0603 1716793.6 328 + 123.0917 106496.1 20 + 128.0492 69371.5 13 + 130.0652 46140 8 + 131.0603 679200.1 129 + 132.0682 768723.1 146 + 133.076 1098482.8 210 + 141.0697 37830.1 7 + 142.0651 200157.6 38 + 143.0604 715338.1 136 + 143.073 91655.2 17 + 144.056 66109.7 12 + 144.0807 546874.9 104 + 145.076 334998.4 64 + 148.0873 62074.4 11 + 155.0607 59103.5 11 + 156.0683 91431.7 17 + 156.0813 26889.2 5 + 157.0758 93574.9 17 + 158.0844 47686.9 9 + 158.0965 49627.6 9 + 159.0918 298184.8 57 + 165.07 49059.3 9 + 167.0607 55621.6 10 + 167.0729 409080.1 78 + 168.0681 192923.1 36 + 168.0808 247382.5 47 + 169.0761 203629.1 38 + 170.0842 59626.2 11 + 171.0918 72297.5 13 + 181.0762 89504.2 17 + 182.0838 179963.4 34 + 182.0961 52872.5 10 + 183.079 186561 35 + 183.0916 187558.2 35 + 184.087 402051.2 76 + 185.1074 195671 37 + 191.0733 45147.7 8 + 192.0813 44702.7 8 + 193.076 414330.1 79 + 193.0886 43205.7 8 + 194.0839 642012.8 122 + 196.0866 46492 8 + 197.0947 86957.7 16 + 198.1026 122534.6 23 + 199.1098 53167.9 10 + 207.0918 430306.9 82 + 208.0997 184879.7 35 + 209.1072 311459.3 59 + 210.1025 866029.4 165 + 211.1103 122683.7 23 + 224.1182 259113.3 49 + 226.1338 2482081 474 +// diff --git a/UFZ/MSBNK-UFZ-WANA011701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA011701AD6CPH.txt new file mode 100644 index 00000000000..530f769da3a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA011701AD6CPH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA011701AD6CPH +RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imidacloprid +CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H10ClN5O2 +CH$EXACT_MASS: 255.05230224 +CH$SMILES: [O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +CH$LINK: CAS 937701-26-3 +CH$LINK: KEGG C11110 +CH$LINK: PUBCHEM CID:86418 +CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77934 +CH$LINK: COMPTOX DTXSID5032442 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.010 min +MS$FOCUSED_ION: BASE_PEAK 256.0602 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4828771.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0090000000-44061cc7b4c1716e4136 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.0555 C3H6N3+ 1 84.0556 -1.2 + 126.0109 C6H5ClN+ 1 126.0105 2.95 + 128.0261 C6H7ClN+ 2 128.0262 -0.49 + 174.09 C9H10N4+ 1 174.09 -0.21 + 175.0978 C9H11N4+ 1 175.0978 -0.12 + 209.0588 C9H10ClN4+ 1 209.0589 -0.46 + 210.0666 C9H11ClN4+ 1 210.0667 -0.29 + 212.0584 C9H11ClN3O+ 1 212.0585 -0.6 + 226.0614 C9H11ClN4O+ 1 226.0616 -1.03 + 256.0594 C9H11ClN5O2+ 1 256.0596 -0.73 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 84.0555 9160.8 13 + 126.0109 1885.4 2 + 128.0261 1246.1 1 + 174.09 7842.2 11 + 175.0978 44440.5 66 + 209.0588 62877.9 93 + 210.0666 69882.4 103 + 212.0584 43741 65 + 226.0614 2301.6 3 + 256.0594 672207.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA011703B085PH.txt b/UFZ/MSBNK-UFZ-WANA011703B085PH.txt new file mode 100644 index 00000000000..b2b5dce35e2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA011703B085PH.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-UFZ-WANA011703B085PH +RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imidacloprid +CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H10ClN5O2 +CH$EXACT_MASS: 255.05230224 +CH$SMILES: [O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +CH$LINK: CAS 937701-26-3 +CH$LINK: KEGG C11110 +CH$LINK: PUBCHEM CID:86418 +CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77934 +CH$LINK: COMPTOX DTXSID5032442 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.010 min +MS$FOCUSED_ION: BASE_PEAK 256.0602 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4828771.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0290000000-696aaaa948b2d264490a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.0555 C3H6N3+ 1 84.0556 -1.47 + 99.0554 CH10ClN3+ 2 99.0558 -3.3 + 126.0104 C6H5ClN+ 2 126.0105 -0.62 + 128.0261 C6H7ClN+ 2 128.0262 -0.49 + 151.0178 C8H6ClN+ 1 151.0183 -3.78 + 173.0827 C9H9N4+ 1 173.0822 3.21 + 174.09 C9H10N4+ 1 174.09 0.05 + 175.0978 C9H11N4+ 1 175.0978 -0.12 + 194.0485 C9H9ClN3+ 1 194.048 2.87 + 209.0588 C9H10ClN4+ 1 209.0589 -0.09 + 210.0666 C9H11ClN4+ 1 210.0667 -0.22 + 212.0584 C9H11ClN3O+ 1 212.0585 -0.6 + 226.0619 C9H11ClN4O+ 1 226.0616 1.19 + 256.0595 C9H11ClN5O2+ 1 256.0596 -0.49 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 84.0555 69777.4 156 + 99.0554 3988.2 8 + 126.0104 15199.8 34 + 128.0261 14412.9 32 + 151.0178 2007.1 4 + 173.0827 1807.6 4 + 174.09 42558.4 95 + 175.0978 274007.8 615 + 194.0485 2822.7 6 + 209.0588 314636.6 706 + 210.0666 155388.9 348 + 212.0584 156419 351 + 226.0619 3296.2 7 + 256.0595 444971.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA011705070APH.txt b/UFZ/MSBNK-UFZ-WANA011705070APH.txt new file mode 100644 index 00000000000..54b99e05d49 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA011705070APH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA011705070APH +RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imidacloprid +CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H10ClN5O2 +CH$EXACT_MASS: 255.05230224 +CH$SMILES: [O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +CH$LINK: CAS 937701-26-3 +CH$LINK: KEGG C11110 +CH$LINK: PUBCHEM CID:86418 +CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77934 +CH$LINK: COMPTOX DTXSID5032442 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.010 min +MS$FOCUSED_ION: BASE_PEAK 256.0602 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4828771.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a6r-1690000000-db71edf3621bc24a14d3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.0556 C3H6N3+ 1 84.0556 -0.02 + 99.0554 CH10ClN3+ 2 99.0558 -4 + 126.0106 C6H5ClN+ 2 126.0105 1.01 + 128.0262 C6H7ClN+ 2 128.0262 0.58 + 151.0184 C8H6ClN+ 1 151.0183 0.67 + 173.0825 C9H9N4+ 1 173.0822 2.16 + 174.0903 C9H10N4+ 1 174.09 1.54 + 175.098 C9H11N4+ 1 175.0978 0.93 + 194.048 C9H9ClN3+ 1 194.048 0.27 + 209.059 C9H10ClN4+ 1 209.0589 0.93 + 210.0668 C9H11ClN4+ 1 210.0667 0.65 + 212.0586 C9H11ClN3O+ 1 212.0585 0.34 + 256.0597 C9H11ClN5O2+ 1 256.0596 0.46 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 84.0556 122512.8 261 + 99.0554 8513.9 18 + 126.0106 23436.2 49 + 128.0262 51307.6 109 + 151.0184 5458.5 11 + 173.0825 4797.2 10 + 174.0903 62415.7 132 + 175.098 467987.8 997 + 194.048 2485.2 5 + 209.059 468857.8 999 + 210.0668 106777.7 227 + 212.0586 138654.2 295 + 256.0597 83917.1 178 +// diff --git a/UFZ/MSBNK-UFZ-WANA011711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA011711C9CFPH.txt new file mode 100644 index 00000000000..450fd90443f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA011711C9CFPH.txt @@ -0,0 +1,114 @@ +ACCESSION: MSBNK-UFZ-WANA011711C9CFPH +RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imidacloprid +CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H10ClN5O2 +CH$EXACT_MASS: 255.05230224 +CH$SMILES: [O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +CH$LINK: CAS 937701-26-3 +CH$LINK: KEGG C11110 +CH$LINK: PUBCHEM CID:86418 +CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77934 +CH$LINK: COMPTOX DTXSID5032442 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.062 min +MS$FOCUSED_ION: BASE_PEAK 239.151 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5895812 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-056r-1960000000-f64fba06ea9a5582c1cc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.12 + 71.0603 C3H7N2+ 1 71.0604 -1.4 + 72.068 C3H8N2+ 1 72.0682 -2.18 + 84.0556 C3H6N3+ 1 84.0556 0.16 + 90.0343 C6H4N+ 1 90.0338 4.99 + 97.0635 C4H7N3+ 1 97.0634 0.52 + 98.0714 C4H8N3+ 1 98.0713 1.12 + 99.0554 C4H7N2O+ 2 99.0553 0.77 + 126.0106 C6H5ClN+ 2 126.0105 0.51 + 127.0185 C6H6ClN+ 1 127.0183 1.59 + 128.0262 C6H7ClN+ 2 128.0262 0.33 + 141.0214 C6H6ClN2+ 2 141.0214 0.28 + 146.0587 C7H6N4+ 1 146.0587 -0.27 + 146.0714 C8H8N3+ 1 146.0713 1.07 + 147.0663 C7H7N4+ 1 147.0665 -1.72 + 151.0185 C8H6ClN+ 1 151.0183 1.22 + 167.0247 C7H6ClN3+ 1 167.0245 1.13 + 167.0371 C8H8ClN2+ 1 167.0371 0.38 + 168.0451 C8H9ClN2+ 1 168.0449 1.11 + 173.0824 C9H9N4+ 1 173.0822 1.27 + 174.0902 C9H10N4+ 1 174.09 1.27 + 175.0979 C9H11N4+ 1 175.0978 0.66 + 176.0819 C9H10N3O+ 1 176.0818 0.52 + 180.0325 C8H7ClN3+ 1 180.0323 1.03 + 181.0272 C7H6ClN4+ 1 181.0276 -1.99 + 181.0404 C8H8ClN3+ 1 181.0401 1.37 + 193.0406 C9H8ClN3+ 1 193.0401 2.36 + 194.048 C9H9ClN3+ 1 194.048 0.47 + 195.0323 C9H8ClN2O+ 1 195.032 1.52 + 195.0434 C8H8ClN4+ 1 195.0432 1.27 + 209.059 C9H10ClN4+ 1 209.0589 0.69 + 210.0667 C9H11ClN4+ 1 210.0667 0.19 + 212.0586 C9H11ClN3O+ 1 212.0585 0.24 + 256.0597 C9H11ClN5O2+ 1 256.0596 0.57 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 56.0492 16830.3 27 + 71.0603 1588.9 2 + 72.068 4006.5 6 + 84.0556 130617.2 215 + 90.0343 989.2 1 + 97.0635 10736.1 17 + 98.0714 5924 9 + 99.0554 18317.7 30 + 126.0106 44230.4 73 + 127.0185 1747.1 2 + 128.0262 78560.4 129 + 141.0214 2186.9 3 + 146.0587 1842.7 3 + 146.0714 2619.7 4 + 147.0663 1325.4 2 + 151.0185 12003.5 19 + 167.0247 4580.2 7 + 167.0371 3181.1 5 + 168.0451 1679.5 2 + 173.0824 6705.2 11 + 174.0902 80791.4 133 + 175.0979 605076.1 999 + 176.0819 2192.8 3 + 180.0325 1511.7 2 + 181.0272 2859.3 4 + 181.0404 2352.9 3 + 193.0406 5076 8 + 194.048 3910.6 6 + 195.0323 2451.6 4 + 195.0434 1956.8 3 + 209.059 523881.6 864 + 210.0667 55993.5 92 + 212.0586 74602.5 123 + 256.0597 7045.6 11 +// diff --git a/UFZ/MSBNK-UFZ-WANA011713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA011713D9F1PH.txt new file mode 100644 index 00000000000..5ee69823efc --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA011713D9F1PH.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-UFZ-WANA011713D9F1PH +RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imidacloprid +CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H10ClN5O2 +CH$EXACT_MASS: 255.05230224 +CH$SMILES: [O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +CH$LINK: CAS 937701-26-3 +CH$LINK: KEGG C11110 +CH$LINK: PUBCHEM CID:86418 +CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77934 +CH$LINK: COMPTOX DTXSID5032442 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.062 min +MS$FOCUSED_ION: BASE_PEAK 239.151 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5895812 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-056r-1940000000-9b39a6f83f0995726f33 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.85 + 71.0604 C3H7N2+ 1 71.0604 0.21 + 72.0682 C3H8N2+ 1 72.0682 0.15 + 84.0556 C3H6N3+ 1 84.0556 0.16 + 97.0635 C4H7N3+ 1 97.0634 0.44 + 98.0714 C4H8N3+ 1 98.0713 0.97 + 99.0553 C4H7N2O+ 2 99.0553 0.47 + 126.0106 C6H5ClN+ 2 126.0105 0.57 + 127.0184 C6H6ClN+ 2 127.0183 0.57 + 128.0262 C6H7ClN+ 2 128.0262 0.33 + 133.0762 C8H9N2+ 1 133.076 1.1 + 141.0213 C6H6ClN2+ 2 141.0214 -0.8 + 146.0586 C7H6N4+ 1 146.0587 -0.68 + 146.0715 C8H8N3+ 1 146.0713 1.39 + 147.0668 C7H7N4+ 1 147.0665 1.7 + 151.0184 C8H6ClN+ 1 151.0183 0.51 + 153.0213 C7H6ClN2+ 1 153.0214 -0.49 + 158.071 C9H8N3+ 1 158.0713 -1.89 + 167.0245 C7H6ClN3+ 1 167.0245 0.31 + 167.0375 C8H8ClN2+ 1 167.0371 2.57 + 168.032 C7H7ClN3+ 1 168.0323 -1.87 + 168.0447 C8H9ClN2+ 1 168.0449 -1.07 + 173.0823 C9H9N4+ 1 173.0822 1.01 + 174.0902 C9H10N4+ 1 174.09 1.36 + 175.0979 C9H11N4+ 1 175.0978 0.57 + 176.0817 C9H10N3O+ 1 176.0818 -0.86 + 180.0323 C8H7ClN3+ 1 180.0323 -0.16 + 181.0274 C7H6ClN4+ 1 181.0276 -0.55 + 181.0408 C8H8ClN3+ 1 181.0401 3.56 + 193.0402 C9H8ClN3+ 1 193.0401 0.38 + 194.0481 C9H9ClN3+ 1 194.048 0.78 + 195.0323 C9H8ClN2O+ 1 195.032 1.68 + 195.0428 C8H8ClN4+ 1 195.0432 -1.93 + 209.059 C9H10ClN4+ 1 209.0589 0.61 + 210.0668 C9H11ClN4+ 1 210.0667 0.62 + 212.0586 C9H11ClN3O+ 1 212.0585 0.38 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 56.0493 15005.4 25 + 71.0604 3125.9 5 + 72.0682 3786 6 + 84.0556 99579.4 170 + 97.0635 10419.8 17 + 98.0714 7624.2 13 + 99.0553 17157.9 29 + 126.0106 41925.8 71 + 127.0184 1874 3 + 128.0262 71425.1 122 + 133.0762 2535.7 4 + 141.0213 4499 7 + 146.0586 5324.8 9 + 146.0715 9277.2 15 + 147.0668 5855.6 10 + 151.0184 7853.4 13 + 153.0213 1467.7 2 + 158.071 2157 3 + 167.0245 4627.9 7 + 167.0375 5726.7 9 + 168.032 2076.8 3 + 168.0447 1283.9 2 + 173.0823 13970.5 23 + 174.0902 69381 118 + 175.0979 584128.7 999 + 176.0817 2463.6 4 + 180.0323 2522.9 4 + 181.0274 5921.5 10 + 181.0408 2183.8 3 + 193.0402 6452.3 11 + 194.0481 5731.1 9 + 195.0323 1668.4 2 + 195.0428 2365.4 4 + 209.059 424255.8 725 + 210.0668 19612 33 + 212.0586 24188.3 41 +// diff --git a/UFZ/MSBNK-UFZ-WANA0117155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0117155BE0PH.txt new file mode 100644 index 00000000000..1bc86a57721 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0117155BE0PH.txt @@ -0,0 +1,114 @@ +ACCESSION: MSBNK-UFZ-WANA0117155BE0PH +RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imidacloprid +CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H10ClN5O2 +CH$EXACT_MASS: 255.05230224 +CH$SMILES: [O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +CH$LINK: CAS 937701-26-3 +CH$LINK: KEGG C11110 +CH$LINK: PUBCHEM CID:86418 +CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77934 +CH$LINK: COMPTOX DTXSID5032442 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.062 min +MS$FOCUSED_ION: BASE_PEAK 239.151 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5895812 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-056r-1940000000-6b78a433c79a4cb1ed96 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.81 + 71.0605 C3H7N2+ 1 71.0604 1.5 + 72.0684 C3H8N2+ 1 72.0682 2.58 + 84.0558 C3H6N3+ 1 84.0556 2.15 + 90.034 C6H4N+ 1 90.0338 2.28 + 97.0636 C4H7N3+ 1 97.0634 1.77 + 98.0715 C4H8N3+ 1 98.0713 2.37 + 99.0555 C4H7N2O+ 2 99.0553 2.39 + 126.0108 C6H5ClN+ 1 126.0105 2.57 + 127.0185 C6H6ClN+ 2 127.0183 0.99 + 128.0264 C6H7ClN+ 1 128.0262 2.23 + 133.0764 C8H9N2+ 1 133.076 2.48 + 141.0217 C6H6ClN2+ 1 141.0214 2.23 + 146.059 C7H6N4+ 1 146.0587 2.35 + 146.0717 C8H8N3+ 1 146.0713 2.85 + 147.0668 C7H7N4+ 1 147.0665 2.02 + 151.0189 C8H6ClN+ 1 151.0183 3.64 + 153.022 C7H6ClN2+ 1 153.0214 3.7 + 158.0716 C9H8N3+ 1 158.0713 1.88 + 167.0248 C7H6ClN3+ 1 167.0245 1.77 + 167.0374 C8H8ClN2+ 1 167.0371 1.93 + 168.0327 C7H7ClN3+ 1 168.0323 2.21 + 173.0827 C9H9N4+ 1 173.0822 3.04 + 174.0905 C9H10N4+ 1 174.09 3.02 + 175.0982 C9H11N4+ 1 175.0978 2.4 + 176.0817 C9H10N3O+ 1 176.0818 -0.78 + 180.0326 C8H7ClN3+ 1 180.0323 1.71 + 181.028 C7H6ClN4+ 1 181.0276 2.23 + 181.0406 C8H8ClN3+ 1 181.0401 2.63 + 193.0404 C9H8ClN3+ 1 193.0401 1.17 + 194.0484 C9H9ClN3+ 1 194.048 2.28 + 209.0593 C9H10ClN4+ 1 209.0589 2.29 + 210.0671 C9H11ClN4+ 1 210.0667 1.86 + 212.059 C9H11ClN3O+ 1 212.0585 2.18 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 56.0494 13300.6 27 + 71.0605 4491.1 9 + 72.0684 2332.9 4 + 84.0558 75645 158 + 90.034 3622 7 + 97.0636 6031.9 12 + 98.0715 6073.7 12 + 99.0555 13468.1 28 + 126.0108 44407.5 92 + 127.0185 2687 5 + 128.0264 51771.3 108 + 133.0764 6548.3 13 + 141.0217 8372.7 17 + 146.059 7266.6 15 + 146.0717 19819.9 41 + 147.0668 15439.3 32 + 151.0189 4908.1 10 + 153.022 2063 4 + 158.0716 6768.5 14 + 167.0248 4322.1 9 + 167.0374 9283.2 19 + 168.0327 1675.1 3 + 173.0827 21161.7 44 + 174.0905 61761.8 129 + 175.0982 477995.3 999 + 176.0817 2189.2 4 + 180.0326 2543 5 + 181.028 7788.1 16 + 181.0406 1033.7 2 + 193.0404 4500.7 9 + 194.0484 6467.8 13 + 209.0593 353858.3 739 + 210.0671 6212 12 + 212.059 5282 11 +// diff --git a/UFZ/MSBNK-UFZ-WANA0117213166PH.txt b/UFZ/MSBNK-UFZ-WANA0117213166PH.txt new file mode 100644 index 00000000000..c4df18c05df --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0117213166PH.txt @@ -0,0 +1,184 @@ +ACCESSION: MSBNK-UFZ-WANA0117213166PH +RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imidacloprid +CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H10ClN5O2 +CH$EXACT_MASS: 255.05230224 +CH$SMILES: [O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +CH$LINK: CAS 937701-26-3 +CH$LINK: KEGG C11110 +CH$LINK: PUBCHEM CID:86418 +CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77934 +CH$LINK: COMPTOX DTXSID5032442 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.012 min +MS$FOCUSED_ION: BASE_PEAK 239.1511 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5876656 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-056r-1930000000-28a57649d2b36064a7ec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.86 + 65.0383 C5H5+ 1 65.0386 -3.61 + 69.0446 C3H5N2+ 1 69.0447 -1.55 + 71.0603 C3H7N2+ 1 71.0604 -1.2 + 72.0682 C3H8N2+ 1 72.0682 -0.18 + 84.0556 C3H6N3+ 1 84.0556 0.1 + 90.0339 C6H4N+ 1 90.0338 0.56 + 91.0416 C6H5N+ 1 91.0417 -0.96 + 92.0496 C6H6N+ 1 92.0495 1.28 + 93.0575 C6H7N+ 1 93.0573 1.67 + 97.0635 C4H7N3+ 1 97.0634 0.13 + 98.0713 C4H8N3+ 1 98.0713 -0.11 + 98.9995 C5H4Cl+ 1 98.9996 -0.93 + 99.0553 C4H7N2O+ 2 99.0553 0.48 + 105.045 C6H5N2+ 1 105.0447 2.15 + 106.0652 C7H8N+ 1 106.0651 0.59 + 107.0605 C6H7N2+ 1 107.0604 0.97 + 113.0026 C5H4ClN+ 2 113.0027 -0.27 + 114.0106 C5H5ClN+ 1 114.0105 0.88 + 119.0478 C6H5N3+ 1 119.0478 0.13 + 119.0603 C7H7N2+ 1 119.0604 -0.41 + 120.0559 C6H6N3+ 1 120.0556 1.9 + 121.0635 C6H7N3+ 1 121.0634 0.69 + 126.0106 C6H5ClN+ 2 126.0105 0.53 + 127.014 CH6ClN3O2+ 1 127.0143 -2.52 + 127.0185 C6H6ClN+ 2 127.0183 1.01 + 128.0262 C6H7ClN+ 2 128.0262 -0.01 + 131.048 C7H5N3+ 1 131.0478 1.5 + 131.0605 C8H7N2+ 1 131.0604 1.01 + 132.0556 C7H6N3+ 1 132.0556 -0.13 + 132.0688 C8H8N2+ 1 132.0682 4.36 + 133.0635 C7H7N3+ 1 133.0634 0.22 + 133.076 C8H9N2+ 1 133.076 -0.14 + 134.0714 C7H8N3+ 1 134.0713 0.8 + 139.0058 C6H4ClN2+ 2 139.0058 0.11 + 140.0139 C6H5ClN2+ 1 140.0136 2.5 + 140.0262 C7H7ClN+ 1 140.0262 0.3 + 141.0215 C6H6ClN2+ 2 141.0214 0.42 + 144.0209 C6H7ClNO+ 2 144.0211 -0.84 + 146.0588 C7H6N4+ 1 146.0587 0.48 + 146.0714 C8H8N3+ 1 146.0713 0.67 + 147.0666 C7H7N4+ 1 147.0665 0.37 + 147.0792 C8H9N3+ 1 147.0791 0.87 + 148.087 C8H10N3+ 1 148.0869 0.56 + 151.0186 C8H6ClN+ 1 151.0183 1.74 + 152.0138 C7H5ClN2+ 1 152.0136 1.34 + 153.0211 C7H6ClN2+ 1 153.0214 -1.67 + 154.0167 C6H5ClN3+ 2 154.0167 0.33 + 157.0634 C9H7N3+ 1 157.0634 -0.13 + 158.0714 C9H8N3+ 1 158.0713 0.92 + 159.0665 C8H7N4+ 1 159.0665 -0.22 + 159.0792 C9H9N3+ 1 159.0791 0.63 + 160.0872 C9H10N3+ 1 160.0869 1.96 + 166.0168 C7H5ClN3+ 1 166.0167 0.93 + 167.0372 C8H8ClN2+ 1 167.0371 0.91 + 173.0824 C9H9N4+ 1 173.0822 1.34 + 174.0902 C9H10N4+ 1 174.09 1.25 + 175.0979 C9H11N4+ 1 175.0978 0.63 + 180.0324 C8H7ClN3+ 1 180.0323 0.8 + 181.0276 C7H6ClN4+ 1 181.0276 0.31 + 191.0933 C9H11N4O+ 1 191.0927 3.07 + 192.0324 C9H7ClN3+ 1 192.0323 0.48 + 193.0407 C9H8ClN3+ 1 193.0401 3.09 + 194.0481 C9H9ClN3+ 1 194.048 0.57 + 207.0439 C9H8ClN4+ 1 207.0432 3.36 + 208.0514 C9H9ClN4+ 1 208.051 2.03 + 209.0589 C9H10ClN4+ 1 209.0589 0.35 + 210.0674 C9H11ClN4+ 1 210.0667 3.33 + 212.0584 C9H11ClN3O+ 1 212.0585 -0.54 +PK$NUM_PEAK: 69 +PK$PEAK: m/z int. rel.int. + 56.0493 17169.5 27 + 65.0383 1633.1 2 + 69.0446 1963.3 3 + 71.0603 5043.9 7 + 72.0682 2600.9 4 + 84.0556 105869.1 167 + 90.0339 29752.7 47 + 91.0416 4772.5 7 + 92.0496 3346.7 5 + 93.0575 2591.9 4 + 97.0635 4854 7 + 98.0713 8032.2 12 + 98.9995 3206.1 5 + 99.0553 14312.3 22 + 105.045 2975.3 4 + 106.0652 6891.5 10 + 107.0605 7462.2 11 + 113.0026 7391.1 11 + 114.0106 4847.4 7 + 119.0478 4293.8 6 + 119.0603 5019.4 7 + 120.0559 1687.5 2 + 121.0635 2176.1 3 + 126.0106 99905.3 157 + 127.014 2403.9 3 + 127.0185 5829.9 9 + 128.0262 61576 97 + 131.048 2018.2 3 + 131.0605 3856.5 6 + 132.0556 4186.8 6 + 132.0688 1372.9 2 + 133.0635 12527.3 19 + 133.076 23501.4 37 + 134.0714 10748.9 16 + 139.0058 3938.9 6 + 140.0139 2971.3 4 + 140.0262 2797.7 4 + 141.0215 20409.3 32 + 144.0209 2457.8 3 + 146.0588 14051.8 22 + 146.0714 51721.7 81 + 147.0666 55094.2 87 + 147.0792 4224.5 6 + 148.087 18060.9 28 + 151.0186 5753.6 9 + 152.0138 3704.9 5 + 153.0211 2429.4 3 + 154.0167 1532.1 2 + 157.0634 1648.1 2 + 158.0714 23271.8 36 + 159.0665 4688.5 7 + 159.0792 25222.2 39 + 160.0872 2190.5 3 + 166.0168 3041.5 4 + 167.0372 21266.4 33 + 173.0824 65277.5 103 + 174.0902 86715.7 137 + 175.0979 631999.1 999 + 180.0324 4825.7 7 + 181.0276 24106.8 38 + 191.0933 3750.3 5 + 192.0324 1713.6 2 + 193.0407 4185.3 6 + 194.0481 12344.4 19 + 207.0439 1307.5 2 + 208.0514 3878.2 6 + 209.0589 512502.5 810 + 210.0674 2451.7 3 + 212.0584 2769.1 4 +// diff --git a/UFZ/MSBNK-UFZ-WANA0117237762PH.txt b/UFZ/MSBNK-UFZ-WANA0117237762PH.txt new file mode 100644 index 00000000000..766e7d61b11 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0117237762PH.txt @@ -0,0 +1,202 @@ +ACCESSION: MSBNK-UFZ-WANA0117237762PH +RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imidacloprid +CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H10ClN5O2 +CH$EXACT_MASS: 255.05230224 +CH$SMILES: [O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +CH$LINK: CAS 937701-26-3 +CH$LINK: KEGG C11110 +CH$LINK: PUBCHEM CID:86418 +CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77934 +CH$LINK: COMPTOX DTXSID5032442 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.012 min +MS$FOCUSED_ION: BASE_PEAK 239.1511 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5876656 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-056r-1920000000-ae0272be88a4dbb4e80a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.59 + 63.0226 C5H3+ 1 63.0229 -4.48 + 65.0385 C5H5+ 1 65.0386 -1.5 + 69.0447 C3H5N2+ 1 69.0447 -0.55 + 71.0603 C3H7N2+ 1 71.0604 -1.41 + 72.0683 C3H8N2+ 1 72.0682 1.83 + 80.0496 C5H6N+ 1 80.0495 0.94 + 84.0556 C3H6N3+ 1 84.0556 0.19 + 90.0339 C6H4N+ 1 90.0338 0.65 + 91.0417 C6H5N+ 1 91.0417 0.3 + 92.0496 C6H6N+ 1 92.0495 0.95 + 93.0573 C6H7N+ 1 93.0573 0.36 + 96.0444 C5H6NO+ 2 96.0444 0.49 + 97.0634 C4H7N3+ 1 97.0634 -0.5 + 98.0713 C4H8N3+ 1 98.0713 0.43 + 98.9996 C5H4Cl+ 1 98.9996 0.23 + 99.0553 C4H7N2O+ 2 99.0553 0.48 + 104.037 C6H4N2+ 1 104.0369 1 + 105.0448 C6H5N2+ 1 105.0447 0.92 + 106.0652 C7H8N+ 1 106.0651 0.59 + 107.0604 C6H7N2+ 1 107.0604 0.25 + 108.0683 C6H8N2+ 1 108.0682 0.67 + 113.0027 C5H4ClN+ 2 113.0027 0.61 + 114.0105 C5H5ClN+ 2 114.0105 0.34 + 118.0525 C7H6N2+ 1 118.0525 -0.47 + 119.0478 C6H5N3+ 1 119.0478 -0.13 + 119.0604 C7H7N2+ 1 119.0604 0.55 + 120.0556 C6H6N3+ 1 120.0556 0.19 + 120.0679 C7H8N2+ 1 120.0682 -2.25 + 121.0636 C6H7N3+ 1 121.0634 1.2 + 122.0714 C6H8N3+ 1 122.0713 0.75 + 123.0558 C3H10ClN3+ 2 123.0558 -0.2 + 126.0106 C6H5ClN+ 2 126.0105 0.59 + 127.0184 C6H6ClN+ 2 127.0183 0.47 + 128.0262 C6H7ClN+ 2 128.0262 0.23 + 131.0478 C7H5N3+ 1 131.0478 0.1 + 131.0604 C8H7N2+ 1 131.0604 0.31 + 132.0556 C7H6N3+ 1 132.0556 -0.13 + 132.0683 C8H8N2+ 1 132.0682 0.55 + 133.0636 C7H7N3+ 1 133.0634 1.14 + 133.0761 C8H9N2+ 1 133.076 0.2 + 134.0713 C7H8N3+ 1 134.0713 0 + 135.0793 C7H9N3+ 1 135.0791 1.58 + 138.0103 C7H5ClN+ 1 138.0105 -1.23 + 139.0057 C6H4ClN2+ 2 139.0058 -0.22 + 140.0135 C6H5ClN2+ 2 140.0136 -0.44 + 140.0263 C7H7ClN+ 1 140.0262 0.74 + 141.0215 C6H6ClN2+ 2 141.0214 0.53 + 144.0213 C6H7ClNO+ 2 144.0211 1.49 + 146.0589 C7H6N4+ 1 146.0587 1.11 + 146.0714 C8H8N3+ 1 146.0713 0.78 + 147.0666 C7H7N4+ 1 147.0665 0.58 + 147.0792 C8H9N3+ 1 147.0791 0.56 + 148.0743 C7H8N4+ 1 148.0743 -0.04 + 148.087 C8H10N3+ 1 148.0869 0.45 + 151.0183 C8H6ClN+ 1 151.0183 0.02 + 152.0137 C7H5ClN2+ 1 152.0136 1.04 + 153.0212 C7H6ClN2+ 1 153.0214 -1.37 + 154.0174 C6H5ClN3+ 2 154.0167 4.59 + 155.037 C7H8ClN2+ 1 155.0371 -0.39 + 157.0638 C9H7N3+ 1 157.0634 2.39 + 158.0714 C9H8N3+ 1 158.0713 0.92 + 159.0665 C8H7N4+ 1 159.0665 0.16 + 159.0792 C9H9N3+ 1 159.0791 0.72 + 160.0869 C9H10N3+ 1 160.0869 0.05 + 166.0168 C7H5ClN3+ 1 166.0167 0.75 + 167.0372 C8H8ClN2+ 1 167.0371 0.73 + 173.0824 C9H9N4+ 1 173.0822 1.43 + 174.0902 C9H10N4+ 1 174.09 1.25 + 175.098 C9H11N4+ 1 175.0978 0.8 + 180.0325 C8H7ClN3+ 1 180.0323 1.14 + 181.0277 C7H6ClN4+ 1 181.0276 0.56 + 191.0929 C9H11N4O+ 1 191.0927 0.59 + 193.0398 C9H8ClN3+ 1 193.0401 -1.49 + 194.0482 C9H9ClN3+ 1 194.048 1.2 + 207.0431 C9H8ClN4+ 1 207.0432 -0.25 + 208.0511 C9H9ClN4+ 1 208.051 0.42 + 209.059 C9H10ClN4+ 1 209.0589 0.57 +PK$NUM_PEAK: 78 +PK$PEAK: m/z int. rel.int. + 56.0493 17085.5 39 + 63.0226 2711.6 6 + 65.0385 2895.9 6 + 69.0447 3317.7 7 + 71.0603 6361.5 14 + 72.0683 1710.8 3 + 80.0496 3826.6 8 + 84.0556 85807.6 196 + 90.0339 36475.7 83 + 91.0417 4586.4 10 + 92.0496 8458 19 + 93.0573 3897 8 + 96.0444 1679.3 3 + 97.0634 2449.3 5 + 98.0713 7245.2 16 + 98.9996 8205.2 18 + 99.0553 13020.6 29 + 104.037 2614.6 5 + 105.0448 12102.1 27 + 106.0652 16470.8 37 + 107.0604 15687.4 35 + 108.0683 3784.5 8 + 113.0027 11631.9 26 + 114.0105 7637.6 17 + 118.0525 3632.3 8 + 119.0478 8711.6 19 + 119.0604 13948.4 31 + 120.0556 9491.8 21 + 120.0679 1483 3 + 121.0636 3665 8 + 122.0714 3734.2 8 + 123.0558 1596.4 3 + 126.0106 76092.4 174 + 127.0184 8873 20 + 128.0262 44928.2 103 + 131.0478 2082.8 4 + 131.0604 9627.8 22 + 132.0556 10604 24 + 132.0683 4130.7 9 + 133.0636 26239.2 60 + 133.0761 29810.1 68 + 134.0713 17193.5 39 + 135.0793 5005.6 11 + 138.0103 2108.2 4 + 139.0057 4825.3 11 + 140.0135 2782 6 + 140.0263 1924.9 4 + 141.0215 26150.7 59 + 144.0213 3722.4 8 + 146.0589 13876.8 31 + 146.0714 58413.2 133 + 147.0666 77418.4 177 + 147.0792 6250.2 14 + 148.0743 1555.1 3 + 148.087 30332.9 69 + 151.0183 3851.4 8 + 152.0137 3453.8 7 + 153.0212 3935.1 9 + 154.0174 1751.1 4 + 155.037 2749.9 6 + 157.0638 4007.5 9 + 158.0714 38021 87 + 159.0665 6407.4 14 + 159.0792 48158 110 + 160.0869 2999.1 6 + 166.0168 7148.5 16 + 167.0372 20141.4 46 + 173.0824 102796.9 235 + 174.0902 70189.2 161 + 175.098 435493.9 999 + 180.0325 5794.4 13 + 181.0277 28148.7 64 + 191.0929 9019.4 20 + 193.0398 2119.8 4 + 194.0482 12464.4 28 + 207.0431 2867.2 6 + 208.0511 12404.4 28 + 209.059 429718.6 985 +// diff --git a/UFZ/MSBNK-UFZ-WANA011725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA011725AF82PH.txt new file mode 100644 index 00000000000..c9202e265f1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA011725AF82PH.txt @@ -0,0 +1,198 @@ +ACCESSION: MSBNK-UFZ-WANA011725AF82PH +RECORD_TITLE: Imidacloprid; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imidacloprid +CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H10ClN5O2 +CH$EXACT_MASS: 255.05230224 +CH$SMILES: [O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN5O2/c10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h1-2,5H,3-4,6H2,(H,11,13) +CH$LINK: CAS 937701-26-3 +CH$LINK: KEGG C11110 +CH$LINK: PUBCHEM CID:86418 +CH$LINK: INCHIKEY YWTYJOPNNQFBPC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77934 +CH$LINK: COMPTOX DTXSID5032442 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.012 min +MS$FOCUSED_ION: BASE_PEAK 239.1511 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0596 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5876656 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a6r-1920000000-a60ebb84bee615a8ef01 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -2.3 + 63.0229 C5H3+ 1 63.0229 -0.61 + 65.0385 C5H5+ 1 65.0386 -0.68 + 69.0447 C3H5N2+ 1 69.0447 0 + 71.0604 C3H7N2+ 1 71.0604 -0.01 + 80.0496 C5H6N+ 1 80.0495 1.42 + 84.0558 C3H6N3+ 1 84.0556 1.55 + 90.034 C6H4N+ 1 90.0338 1.67 + 91.0418 C6H5N+ 1 91.0417 1.39 + 92.0496 C6H6N+ 1 92.0495 1.53 + 93.0574 C6H7N+ 1 93.0573 1.51 + 96.0444 C5H6NO+ 1 96.0444 -0.15 + 97.0633 C4H7N3+ 1 97.0634 -1.05 + 98.0715 C4H8N3+ 1 98.0713 2.38 + 98.9998 C5H4Cl+ 1 98.9996 1.85 + 99.0555 C4H7N2O+ 2 99.0553 2.17 + 104.037 C6H4N2+ 1 104.0369 0.56 + 105.0449 C6H5N2+ 1 105.0447 2.08 + 106.0653 C7H8N+ 1 106.0651 1.89 + 107.0606 C6H7N2+ 1 107.0604 2.04 + 108.0684 C6H8N2+ 1 108.0682 1.59 + 113.0029 C5H4ClN+ 1 113.0027 1.62 + 114.0108 C5H5ClN+ 1 114.0105 2.75 + 118.0528 C7H6N2+ 1 118.0525 2.44 + 119.0481 C6H5N3+ 1 119.0478 2.31 + 119.0606 C7H7N2+ 1 119.0604 1.9 + 120.0558 C6H6N3+ 1 120.0556 1.84 + 120.0683 C7H8N2+ 1 120.0682 0.99 + 121.0638 C6H7N3+ 1 121.0634 2.71 + 122.0715 C6H8N3+ 1 122.0713 2.12 + 123.0557 C3H10ClN3+ 2 123.0558 -0.76 + 126.0107 C6H5ClN+ 1 126.0105 1.86 + 127.0186 C6H6ClN+ 1 127.0183 2.21 + 128.0264 C6H7ClN+ 1 128.0262 1.66 + 131.0481 C7H5N3+ 1 131.0478 1.97 + 131.0607 C8H7N2+ 1 131.0604 2.18 + 132.0559 C7H6N3+ 1 132.0556 1.72 + 132.0685 C8H8N2+ 1 132.0682 2.39 + 133.0637 C7H7N3+ 1 133.0634 1.94 + 133.0762 C8H9N2+ 1 133.076 1.69 + 134.0715 C7H8N3+ 1 134.0713 1.59 + 135.0794 C7H9N3+ 1 135.0791 2.26 + 138.0109 C7H5ClN+ 1 138.0105 2.64 + 139.0061 C6H4ClN2+ 1 139.0058 2.86 + 140.0136 C6H5ClN2+ 2 140.0136 -0.11 + 140.0265 C7H7ClN+ 1 140.0262 2.15 + 141.0217 C6H6ClN2+ 1 141.0214 1.94 + 144.0215 C6H7ClNO+ 1 144.0211 2.77 + 146.0591 C7H6N4+ 1 146.0587 2.47 + 146.0716 C8H8N3+ 1 146.0713 1.92 + 147.0668 C7H7N4+ 1 147.0665 1.83 + 147.0792 C8H9N3+ 1 147.0791 0.98 + 148.0745 C7H8N4+ 1 148.0743 1.2 + 148.0872 C8H10N3+ 1 148.0869 1.69 + 151.0187 C8H6ClN+ 1 151.0183 2.14 + 152.0138 C7H5ClN2+ 1 152.0136 1.64 + 153.0218 C7H6ClN2+ 1 153.0214 2.42 + 154.0171 C6H5ClN3+ 1 154.0167 2.61 + 155.0373 C7H8ClN2+ 1 155.0371 1.28 + 157.0638 C9H7N3+ 1 157.0634 2.49 + 158.0716 C9H8N3+ 1 158.0713 2.08 + 159.0668 C8H7N4+ 1 159.0665 1.7 + 159.0794 C9H9N3+ 1 159.0791 1.87 + 166.0171 C7H5ClN3+ 1 166.0167 2.49 + 167.0374 C8H8ClN2+ 1 167.0371 1.92 + 173.0826 C9H9N4+ 1 173.0822 2.31 + 174.0904 C9H10N4+ 1 174.09 2.04 + 175.0982 C9H11N4+ 1 175.0978 2.02 + 180.033 C8H7ClN3+ 1 180.0323 4.02 + 181.0278 C7H6ClN4+ 1 181.0276 1.49 + 191.0931 C9H11N4O+ 1 191.0927 2.03 + 192.0332 C9H7ClN3+ 1 192.0323 4.45 + 194.0485 C9H9ClN3+ 1 194.048 2.61 + 207.0439 C9H8ClN4+ 1 207.0432 3.14 + 208.0514 C9H9ClN4+ 1 208.051 1.81 + 209.0592 C9H10ClN4+ 1 209.0589 1.66 +PK$NUM_PEAK: 76 +PK$PEAK: m/z int. rel.int. + 56.0493 11030 40 + 63.0229 2376.2 8 + 65.0385 4554.5 16 + 69.0447 4943.6 18 + 71.0604 4238.3 15 + 80.0496 6204.9 23 + 84.0558 65868.7 244 + 90.034 33185.4 123 + 91.0418 8486.2 31 + 92.0496 8706.3 32 + 93.0574 4727 17 + 96.0444 2524.6 9 + 97.0633 1195.6 4 + 98.0715 4029.2 14 + 98.9998 11865.4 44 + 99.0555 7285.3 27 + 104.037 2600.2 9 + 105.0449 23421.3 87 + 106.0653 23366.3 86 + 107.0606 20686.5 76 + 108.0684 5088.1 18 + 113.0029 10725.2 39 + 114.0108 5182.7 19 + 118.0528 6801.1 25 + 119.0481 12181.8 45 + 119.0606 18889.8 70 + 120.0558 16244.2 60 + 120.0683 1854.7 6 + 121.0638 3939.1 14 + 122.0715 3698.9 13 + 123.0557 3376.8 12 + 126.0107 51092.3 189 + 127.0186 11776.7 43 + 128.0264 21505.5 79 + 131.0481 3810 14 + 131.0607 16105.5 59 + 132.0559 12618.7 46 + 132.0685 5175.4 19 + 133.0637 30834 114 + 133.0762 26676.7 99 + 134.0715 18893.6 70 + 135.0794 7517.2 27 + 138.0109 1807.6 6 + 139.0061 5904 21 + 140.0136 2395.8 8 + 140.0265 3489.2 12 + 141.0217 26763.5 99 + 144.0215 3055.4 11 + 146.0591 8833.9 32 + 146.0716 49924 185 + 147.0668 71160.4 264 + 147.0792 4358.2 16 + 148.0745 4057 15 + 148.0872 31691.5 117 + 151.0187 1664.9 6 + 152.0138 3936 14 + 153.0218 3545.9 13 + 154.0171 1947.4 7 + 155.0373 1278.6 4 + 157.0638 7085.6 26 + 158.0716 38523.7 143 + 159.0668 6553.8 24 + 159.0794 58839.7 218 + 166.0171 13464.5 50 + 167.0374 17205.7 63 + 173.0826 112996.6 419 + 174.0904 61180.9 227 + 175.0982 210112.3 780 + 180.033 5865.4 21 + 181.0278 22855 84 + 191.0931 10266.1 38 + 192.0332 1425.3 5 + 194.0485 10210.5 37 + 207.0439 5760.4 21 + 208.0514 18893 70 + 209.0592 268892.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA011801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA011801AD6CPH.txt new file mode 100644 index 00000000000..d552d200399 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA011801AD6CPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA011801AD6CPH +RECORD_TITLE: Dimethachlor; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dimethachlor +CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H18ClNO2 +CH$EXACT_MASS: 255.102606496 +CH$SMILES: COCCN(C(=O)CCl)C1=C(C)C=CC=C1C +CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 +CH$LINK: CAS 55353-08-7 +CH$LINK: CHEBI 81911 +CH$LINK: KEGG C18718 +CH$LINK: PUBCHEM CID:39722 +CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 36319 +CH$LINK: COMPTOX DTXSID3058111 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.147 min +MS$FOCUSED_ION: BASE_PEAK 334.1053 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.1099 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5106406 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052r-0790000000-fc8f6bb9353e5194ab91 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 189.9822 C10H3ClO2+ 1 189.9816 3.02 + 224.0836 C12H15ClNO+ 1 224.0837 -0.14 + 256.1096 C13H19ClNO2+ 1 256.1099 -1.13 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 189.9822 37114.1 999 + 224.0836 12954.5 348 + 256.1096 29940.3 805 +// diff --git a/UFZ/MSBNK-UFZ-WANA011803B085PH.txt b/UFZ/MSBNK-UFZ-WANA011803B085PH.txt new file mode 100644 index 00000000000..01bf6654442 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA011803B085PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA011803B085PH +RECORD_TITLE: Dimethachlor; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dimethachlor +CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H18ClNO2 +CH$EXACT_MASS: 255.102606496 +CH$SMILES: COCCN(C(=O)CCl)C1=C(C)C=CC=C1C +CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 +CH$LINK: CAS 55353-08-7 +CH$LINK: CHEBI 81911 +CH$LINK: KEGG C18718 +CH$LINK: PUBCHEM CID:39722 +CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 36319 +CH$LINK: COMPTOX DTXSID3058111 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.147 min +MS$FOCUSED_ION: BASE_PEAK 334.1053 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.1099 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5106406 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0940000000-20cde4d1565f6ee3aea6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0541 C5H7+ 1 67.0542 -2.62 + 189.9823 C10H3ClO2+ 1 189.9816 3.75 + 224.0839 C12H15ClNO+ 1 224.0837 0.88 + 256.1098 C13H19ClNO2+ 1 256.1099 -0.18 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 67.0541 3569.7 22 + 189.9823 160238.7 999 + 224.0839 62457 389 + 256.1098 20572.7 128 +// diff --git a/UFZ/MSBNK-UFZ-WANA011805070APH.txt b/UFZ/MSBNK-UFZ-WANA011805070APH.txt new file mode 100644 index 00000000000..cbcd107c409 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA011805070APH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA011805070APH +RECORD_TITLE: Dimethachlor; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dimethachlor +CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H18ClNO2 +CH$EXACT_MASS: 255.102606496 +CH$SMILES: COCCN(C(=O)CCl)C1=C(C)C=CC=C1C +CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 +CH$LINK: CAS 55353-08-7 +CH$LINK: CHEBI 81911 +CH$LINK: KEGG C18718 +CH$LINK: PUBCHEM CID:39722 +CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 36319 +CH$LINK: COMPTOX DTXSID3058111 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.147 min +MS$FOCUSED_ION: BASE_PEAK 334.1053 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.1099 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5106406 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0079-0940000000-216a1d8ebee7e1c631a5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0541 C5H7+ 1 67.0542 -1.6 + 85.0649 C5H9O+ 2 85.0648 1.63 + 189.9824 C10H3ClO2+ 1 189.9816 3.91 + 224.0839 C12H15ClNO+ 1 224.0837 1.08 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 67.0541 11936.2 54 + 85.0649 2139.2 9 + 189.9824 219403.3 999 + 224.0839 110133.6 501 +// diff --git a/UFZ/MSBNK-UFZ-WANA011811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA011811C9CFPH.txt new file mode 100644 index 00000000000..9380406971b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA011811C9CFPH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA011811C9CFPH +RECORD_TITLE: Dimethachlor; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dimethachlor +CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H18ClNO2 +CH$EXACT_MASS: 255.102606496 +CH$SMILES: COCCN(C(=O)CCl)C1=C(C)C=CC=C1C +CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 +CH$LINK: CAS 55353-08-7 +CH$LINK: CHEBI 81911 +CH$LINK: KEGG C18718 +CH$LINK: PUBCHEM CID:39722 +CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 36319 +CH$LINK: COMPTOX DTXSID3058111 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.973 min +MS$FOCUSED_ION: BASE_PEAK 212.0843 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.1099 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1247221.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0190000000-aacf2f9eec5ff1684c6f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0491 C3H7O+ 1 59.0491 -0.53 + 134.097 C9H12N+ 1 134.0964 3.92 + 148.1125 C10H14N+ 1 148.1121 2.87 + 224.0842 C12H15ClNO+ 1 224.0837 2.48 + 256.1105 C13H19ClNO2+ 1 256.1099 2.31 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 59.0491 5794.9 12 + 134.097 2255.5 4 + 148.1125 63754.4 132 + 224.0842 482162 999 + 256.1105 16738.9 34 +// diff --git a/UFZ/MSBNK-UFZ-WANA011813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA011813D9F1PH.txt new file mode 100644 index 00000000000..b4237f16617 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA011813D9F1PH.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-UFZ-WANA011813D9F1PH +RECORD_TITLE: Dimethachlor; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dimethachlor +CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H18ClNO2 +CH$EXACT_MASS: 255.102606496 +CH$SMILES: COCCN(C(=O)CCl)C1=C(C)C=CC=C1C +CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 +CH$LINK: CAS 55353-08-7 +CH$LINK: CHEBI 81911 +CH$LINK: KEGG C18718 +CH$LINK: PUBCHEM CID:39722 +CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 36319 +CH$LINK: COMPTOX DTXSID3058111 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.973 min +MS$FOCUSED_ION: BASE_PEAK 212.0843 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.1099 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1247221.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-0590000000-f3a649a16b1246970743 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0491 C3H7O+ 1 59.0491 -1.18 + 76.979 C2H2ClO+ 1 76.9789 2 + 105.0702 C8H9+ 1 105.0699 2.91 + 131.0734 C9H9N+ 1 131.073 3.42 + 132.0811 C9H10N+ 1 132.0808 2.71 + 134.0968 C9H12N+ 1 134.0964 2.55 + 144.0807 C10H10N+ 1 144.0808 -0.43 + 146.0969 C10H12N+ 1 146.0964 3.54 + 147.1048 C10H13N+ 1 147.1043 3.51 + 148.1124 C10H14N+ 1 148.1121 1.94 + 174.0914 C11H12NO+ 1 174.0913 0.57 + 198.0685 C10H13ClNO+ 2 198.068 2.29 + 224.084 C12H15ClNO+ 1 224.0837 1.67 + 256.1093 C13H19ClNO2+ 1 256.1099 -2.22 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 59.0491 11659.8 26 + 76.979 3523 7 + 105.0702 3875 8 + 131.0734 1148.6 2 + 132.0811 8073.8 18 + 134.0968 2996.3 6 + 144.0807 1442.8 3 + 146.0969 3723.3 8 + 147.1048 5775.9 12 + 148.1124 245099.4 551 + 174.0914 1479.2 3 + 198.0685 3949.7 8 + 224.084 444007 999 + 256.1093 2420.3 5 +// diff --git a/UFZ/MSBNK-UFZ-WANA0118155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0118155BE0PH.txt new file mode 100644 index 00000000000..66607360dc3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0118155BE0PH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA0118155BE0PH +RECORD_TITLE: Dimethachlor; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dimethachlor +CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H18ClNO2 +CH$EXACT_MASS: 255.102606496 +CH$SMILES: COCCN(C(=O)CCl)C1=C(C)C=CC=C1C +CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 +CH$LINK: CAS 55353-08-7 +CH$LINK: CHEBI 81911 +CH$LINK: KEGG C18718 +CH$LINK: PUBCHEM CID:39722 +CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 36319 +CH$LINK: COMPTOX DTXSID3058111 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.973 min +MS$FOCUSED_ION: BASE_PEAK 212.0843 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.1099 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1247221.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-006t-0940000000-8f5ae97bb12c716e3976 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0491 C3H7O+ 1 59.0491 -1.18 + 76.979 C2H2ClO+ 1 76.9789 2 + 105.0701 C8H9+ 1 105.0699 2.33 + 131.0733 C9H9N+ 1 131.073 2.72 + 132.0811 C9H10N+ 1 132.0808 2.47 + 134.0968 C9H12N+ 1 134.0964 3.12 + 144.0812 C10H10N+ 1 144.0808 3.06 + 146.0967 C10H12N+ 1 146.0964 2.08 + 147.1047 C10H13N+ 1 147.1043 2.89 + 148.1124 C10H14N+ 1 148.1121 2.15 + 174.0917 C11H12NO+ 1 174.0913 1.89 + 198.0687 C10H13ClNO+ 1 198.068 3.52 + 224.0841 C12H15ClNO+ 1 224.0837 1.94 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 59.0491 16593.2 35 + 76.979 15526.6 33 + 105.0701 22095.6 47 + 131.0733 5664.3 12 + 132.0811 25072.4 53 + 134.0968 6879.5 14 + 144.0812 3577 7 + 146.0967 9241.2 19 + 147.1047 10777.7 23 + 148.1124 466330.5 999 + 174.0917 4576.7 9 + 198.0687 4732.4 10 + 224.0841 275778.2 590 +// diff --git a/UFZ/MSBNK-UFZ-WANA0118213166PH.txt b/UFZ/MSBNK-UFZ-WANA0118213166PH.txt new file mode 100644 index 00000000000..9a43f550de6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0118213166PH.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-UFZ-WANA0118213166PH +RECORD_TITLE: Dimethachlor; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dimethachlor +CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H18ClNO2 +CH$EXACT_MASS: 255.102606496 +CH$SMILES: COCCN(C(=O)CCl)C1=C(C)C=CC=C1C +CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 +CH$LINK: CAS 55353-08-7 +CH$LINK: CHEBI 81911 +CH$LINK: KEGG C18718 +CH$LINK: PUBCHEM CID:39722 +CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 36319 +CH$LINK: COMPTOX DTXSID3058111 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.310 min +MS$FOCUSED_ION: BASE_PEAK 256.1104 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.1099 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32054662 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0910000000-55d582dd066f4a67b114 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 76.9787 C2H2ClO+ 1 76.9789 -1.99 + 77.0384 C6H5+ 1 77.0386 -1.9 + 79.0541 C6H7+ 1 79.0542 -2 + 91.0541 C7H7+ 1 91.0542 -0.9 + 93.0699 C7H9+ 1 93.0699 0.25 + 103.0541 C8H7+ 1 103.0542 -1.11 + 105.0697 C8H9+ 1 105.0699 -1.24 + 106.078 C8H10+ 1 106.0777 2.44 + 107.073 C7H9N+ 1 107.073 0.23 + 107.0854 C8H11+ 1 107.0855 -0.87 + 118.065 C8H8N+ 1 118.0651 -0.95 + 119.0854 C9H11+ 1 119.0855 -1.03 + 120.0806 C8H10N+ 1 120.0808 -1.51 + 121.0647 C8H9O+ 2 121.0648 -0.76 + 121.1009 C9H13+ 1 121.1012 -2.34 + 122.0962 C8H12N+ 1 122.0964 -1.49 + 123.0804 C8H11O+ 2 123.0804 -0.63 + 131.0728 C9H9N+ 1 131.073 -1.34 + 131.0854 C10H11+ 1 131.0855 -1.13 + 132.0806 C9H10N+ 1 132.0808 -0.98 + 133.0884 C9H11N+ 1 133.0886 -1.2 + 134.0964 C9H12N+ 1 134.0964 -0.38 + 144.0807 C10H10N+ 1 144.0808 -0.42 + 145.0886 C10H11N+ 1 145.0886 0.11 + 146.0964 C10H12N+ 1 146.0964 -0.31 + 147.0678 C9H9NO+ 1 147.0679 -0.56 + 147.1043 C10H13N+ 1 147.1043 0.11 + 148.1119 C10H14N+ 1 148.1121 -1.23 + 153.0461 C9H10Cl+ 1 153.0466 -3.11 + 160.0758 C10H10NO+ 1 160.0757 0.74 + 174.0911 C11H12NO+ 1 174.0913 -1.38 + 224.0834 C12H15ClNO+ 1 224.0837 -1.14 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 76.9787 257668.5 56 + 77.0384 19854.7 4 + 79.0541 63050.1 13 + 91.0541 35605.4 7 + 93.0699 8882.6 1 + 103.0541 37220.8 8 + 105.0697 608582.5 133 + 106.078 13935.4 3 + 107.073 7149.8 1 + 107.0854 34208 7 + 118.065 74315.3 16 + 119.0854 49772.3 10 + 120.0806 50121.1 10 + 121.0647 60180.1 13 + 121.1009 11982.2 2 + 122.0962 14726.3 3 + 123.0804 13740.5 3 + 131.0728 82360.1 18 + 131.0854 66827.3 14 + 132.0806 542385.8 118 + 133.0884 199167.7 43 + 134.0964 27352.5 5 + 144.0807 41264.9 9 + 145.0886 9250.2 2 + 146.0964 125803.3 27 + 147.0678 12320.7 2 + 147.1043 93809.9 20 + 148.1119 4568579.5 999 + 153.0461 9757.5 2 + 160.0758 9179.4 2 + 174.0911 86331.1 18 + 224.0834 1166172 255 +// diff --git a/UFZ/MSBNK-UFZ-WANA0118237762PH.txt b/UFZ/MSBNK-UFZ-WANA0118237762PH.txt new file mode 100644 index 00000000000..2237c6bab38 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0118237762PH.txt @@ -0,0 +1,126 @@ +ACCESSION: MSBNK-UFZ-WANA0118237762PH +RECORD_TITLE: Dimethachlor; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dimethachlor +CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H18ClNO2 +CH$EXACT_MASS: 255.102606496 +CH$SMILES: COCCN(C(=O)CCl)C1=C(C)C=CC=C1C +CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 +CH$LINK: CAS 55353-08-7 +CH$LINK: CHEBI 81911 +CH$LINK: KEGG C18718 +CH$LINK: PUBCHEM CID:39722 +CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 36319 +CH$LINK: COMPTOX DTXSID3058111 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.310 min +MS$FOCUSED_ION: BASE_PEAK 256.1104 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.1099 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32054662 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-bdeade6e99fbaba5e926 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 76.9787 C2H2ClO+ 1 76.9789 -2.19 + 77.0384 C6H5+ 1 77.0386 -2.29 + 79.0541 C6H7+ 1 79.0542 -2.09 + 91.0541 C7H7+ 1 91.0542 -1.66 + 93.0697 C7H9+ 1 93.0699 -1.72 + 95.0488 C6H7O+ 1 95.0491 -3.94 + 103.0541 C8H7+ 1 103.0542 -1.11 + 105.0697 C8H9+ 1 105.0699 -1.46 + 106.0775 C8H10+ 1 106.0777 -1.74 + 107.0728 C7H9N+ 1 107.073 -1.7 + 107.0854 C8H11+ 1 107.0855 -1.01 + 116.0618 C9H8+ 1 116.0621 -1.91 + 117.0571 C8H7N+ 1 117.0573 -2.06 + 118.065 C8H8N+ 1 118.0651 -1.27 + 119.0729 C8H9N+ 1 119.073 -0.5 + 119.0854 C9H11+ 1 119.0855 -0.84 + 120.0806 C8H10N+ 1 120.0808 -1.32 + 121.0646 C8H9O+ 1 121.0648 -1.39 + 121.0884 C8H11N+ 1 121.0886 -1.88 + 121.1011 C9H13+ 1 121.1012 -1.02 + 122.0962 C8H12N+ 1 122.0964 -1.8 + 123.0804 C8H11O+ 2 123.0804 -0.5 + 129.0697 C10H9+ 1 129.0699 -1.27 + 130.0652 C9H8N+ 1 130.0651 0.41 + 131.0728 C9H9N+ 1 131.073 -1.22 + 131.0853 C10H11+ 1 131.0855 -1.36 + 132.0806 C9H10N+ 1 132.0808 -1.09 + 133.0884 C9H11N+ 1 133.0886 -1.54 + 134.0962 C9H12N+ 1 134.0964 -1.63 + 144.0806 C10H10N+ 1 144.0808 -0.94 + 145.0883 C10H11N+ 1 145.0886 -1.99 + 146.0963 C10H12N+ 1 146.0964 -0.62 + 147.0678 C9H9NO+ 1 147.0679 -0.35 + 147.1042 C10H13N+ 1 147.1043 -0.41 + 148.1119 C10H14N+ 1 148.1121 -1.44 + 153.0464 C9H10Cl+ 1 153.0466 -0.81 + 160.075 C10H10NO+ 1 160.0757 -4.41 + 174.091 C11H12NO+ 1 174.0913 -1.73 + 198.068 C10H13ClNO+ 2 198.068 0.06 + 224.0833 C12H15ClNO+ 1 224.0837 -1.48 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 76.9787 189715.2 78 + 77.0384 30112.5 12 + 79.0541 145427.6 60 + 91.0541 57661.7 23 + 93.0697 16352.1 6 + 95.0488 4398.9 1 + 103.0541 80246.9 33 + 105.0697 732836.7 303 + 106.0775 35971 14 + 107.0728 6083.7 2 + 107.0854 33528.4 13 + 116.0618 17179.6 7 + 117.0571 15831.6 6 + 118.065 128492.6 53 + 119.0729 6613.9 2 + 119.0854 56777.8 23 + 120.0806 66420 27 + 121.0646 54970.3 22 + 121.0884 4708.9 1 + 121.1011 15282.1 6 + 122.0962 17343.3 7 + 123.0804 12345.9 5 + 129.0697 13199.7 5 + 130.0652 14394.6 5 + 131.0728 80224.3 33 + 131.0853 65803.5 27 + 132.0806 552467.6 228 + 133.0884 249382.1 103 + 134.0962 24263.3 10 + 144.0806 29984.5 12 + 145.0883 7607.6 3 + 146.0963 117147 48 + 147.0678 10228.7 4 + 147.1042 41481.8 17 + 148.1119 2415396.8 999 + 153.0464 10357.8 4 + 160.075 7754.2 3 + 174.091 60345.6 24 + 198.068 11845.1 4 + 224.0833 243032 100 +// diff --git a/UFZ/MSBNK-UFZ-WANA011825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA011825AF82PH.txt new file mode 100644 index 00000000000..bbbb89b57ec --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA011825AF82PH.txt @@ -0,0 +1,126 @@ +ACCESSION: MSBNK-UFZ-WANA011825AF82PH +RECORD_TITLE: Dimethachlor; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dimethachlor +CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H18ClNO2 +CH$EXACT_MASS: 255.102606496 +CH$SMILES: COCCN(C(=O)CCl)C1=C(C)C=CC=C1C +CH$IUPAC: InChI=1S/C13H18ClNO2/c1-10-5-4-6-11(2)13(10)15(7-8-17-3)12(16)9-14/h4-6H,7-9H2,1-3H3 +CH$LINK: CAS 55353-08-7 +CH$LINK: CHEBI 81911 +CH$LINK: KEGG C18718 +CH$LINK: PUBCHEM CID:39722 +CH$LINK: INCHIKEY SCCDDNKJYDZXMM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 36319 +CH$LINK: COMPTOX DTXSID3058111 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.310 min +MS$FOCUSED_ION: BASE_PEAK 256.1104 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.1099 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32054662 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0532-1900000000-e9452b7ae5e614cdb3c2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 76.9787 C2H2ClO+ 1 76.9789 -1.8 + 77.0384 C6H5+ 1 77.0386 -1.9 + 79.0541 C6H7+ 1 79.0542 -1.8 + 91.0541 C7H7+ 1 91.0542 -1.41 + 93.0698 C7H9+ 1 93.0699 -1.23 + 95.049 C6H7O+ 1 95.0491 -1.37 + 103.0541 C8H7+ 1 103.0542 -0.82 + 105.0698 C8H9+ 1 105.0699 -1.17 + 106.0776 C8H10+ 1 106.0777 -0.87 + 107.0728 C7H9N+ 1 107.073 -1.41 + 107.0853 C8H11+ 1 107.0855 -2.01 + 116.0619 C9H8+ 1 116.0621 -1.71 + 117.0572 C8H7N+ 1 117.0573 -1.22 + 118.065 C8H8N+ 1 118.0651 -1.01 + 119.0726 C8H9N+ 1 119.073 -3.19 + 119.0854 C9H11+ 1 119.0855 -0.84 + 120.0807 C8H10N+ 1 120.0808 -1 + 121.0646 C8H9O+ 1 121.0648 -1.51 + 121.0884 C8H11N+ 1 121.0886 -1.69 + 121.1011 C9H13+ 1 121.1012 -0.77 + 122.0964 C8H12N+ 1 122.0964 -0.11 + 123.0805 C8H11O+ 2 123.0804 0.12 + 129.0696 C10H9+ 1 129.0699 -2.21 + 130.065 C9H8N+ 1 130.0651 -0.88 + 131.0728 C9H9N+ 1 131.073 -1.11 + 131.0854 C10H11+ 1 131.0855 -0.78 + 132.0807 C9H10N+ 1 132.0808 -0.86 + 133.0884 C9H11N+ 1 133.0886 -1.31 + 134.0963 C9H12N+ 1 134.0964 -0.84 + 144.0807 C10H10N+ 1 144.0808 -0.2 + 145.089 C10H11N+ 1 145.0886 2.74 + 146.0964 C10H12N+ 1 146.0964 -0.52 + 147.0678 C9H9NO+ 1 147.0679 -0.45 + 147.1043 C10H13N+ 1 147.1043 0.52 + 148.1119 C10H14N+ 1 148.1121 -1.03 + 153.0461 C9H10Cl+ 1 153.0466 -2.71 + 160.0757 C10H10NO+ 1 160.0757 -0.12 + 174.0912 C11H12NO+ 1 174.0913 -1.03 + 198.068 C10H13ClNO+ 2 198.068 0.06 + 224.0833 C12H15ClNO+ 1 224.0837 -1.69 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 76.9787 99371.4 110 + 77.0384 51721.6 57 + 79.0541 178811.3 198 + 91.0541 60745 67 + 93.0698 15818.2 17 + 95.049 10291.5 11 + 103.0541 106947.7 118 + 105.0698 601404.5 667 + 106.0776 34160.2 37 + 107.0728 11851.8 13 + 107.0853 21905.7 24 + 116.0619 15368.5 17 + 117.0572 33830.6 37 + 118.065 128805.5 142 + 119.0726 7168.9 7 + 119.0854 38018.5 42 + 120.0807 62887.8 69 + 121.0646 26041.8 28 + 121.0884 7368.3 8 + 121.1011 11958.5 13 + 122.0964 13736.7 15 + 123.0805 5667.4 6 + 129.0696 8551.7 9 + 130.065 16121.4 17 + 131.0728 55287.6 61 + 131.0854 36571 40 + 132.0807 406210.7 450 + 133.0884 189069.6 209 + 134.0963 18849.2 20 + 144.0807 16416.9 18 + 145.089 4023 4 + 146.0964 82101.7 91 + 147.0678 6090.4 6 + 147.1043 11764.7 13 + 148.1119 900000.7 999 + 153.0461 4312.9 4 + 160.0757 3530.1 3 + 174.0912 30355 33 + 198.068 3513.4 3 + 224.0833 37900.5 42 +// diff --git a/UFZ/MSBNK-UFZ-WANA012601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA012601AD6CPH.txt new file mode 100644 index 00000000000..53978d35c40 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA012601AD6CPH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA012601AD6CPH +RECORD_TITLE: Nicosulfuron; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Nicosulfuron +CH$NAME: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18N6O6S +CH$EXACT_MASS: 410.100853296 +CH$SMILES: COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=NC=CC=C2C(=O)N(C)C)=N1 +CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +CH$LINK: CAS 111991-09-4 +CH$LINK: CHEBI 7554 +CH$LINK: KEGG C10949 +CH$LINK: PUBCHEM CID:73281 +CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66024 +CH$LINK: COMPTOX DTXSID6034764 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.229 min +MS$FOCUSED_ION: BASE_PEAK 195.0879 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.1081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2986908.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0320900000-0722677afbfda4a81ce3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 106.0287 C6H4NO+ 1 106.0287 -0.26 + 156.0768 C6H10N3O2+ 2 156.0768 0.25 + 182.056 C7H8N3O3+ 2 182.056 0.06 + 213.0328 C8H9N2O3S+ 2 213.0328 -0.12 + 230.0599 C8H12N3O3S+ 2 230.0594 2.36 + 304.1415 C14H18N5O3+ 1 304.1404 3.68 + 366.0508 C13H12N5O6S+ 1 366.0503 1.28 + 411.1076 C15H19N6O6S+ 1 411.1081 -1.25 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 106.0287 1608.3 11 + 156.0768 3232.4 22 + 182.056 47641.5 327 + 213.0328 44165.3 303 + 230.0599 1360.8 9 + 304.1415 1796.2 12 + 366.0508 10404.3 71 + 411.1076 145313.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA012603B085PH.txt b/UFZ/MSBNK-UFZ-WANA012603B085PH.txt new file mode 100644 index 00000000000..09b8f9ef96f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA012603B085PH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA012603B085PH +RECORD_TITLE: Nicosulfuron; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Nicosulfuron +CH$NAME: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18N6O6S +CH$EXACT_MASS: 410.100853296 +CH$SMILES: COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=NC=CC=C2C(=O)N(C)C)=N1 +CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +CH$LINK: CAS 111991-09-4 +CH$LINK: CHEBI 7554 +CH$LINK: KEGG C10949 +CH$LINK: PUBCHEM CID:73281 +CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66024 +CH$LINK: COMPTOX DTXSID6034764 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.229 min +MS$FOCUSED_ION: BASE_PEAK 195.0879 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.1081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2986908.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01q9-0950000000-102750f494dd4a46ac83 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 106.029 C6H4NO+ 2 106.0287 2.62 + 156.0771 H16N2O5S+ 2 156.0774 -2.12 + 182.0564 CH14N2O6S+ 2 182.0567 -1.73 + 213.0333 C8H9N2O3S+ 1 213.0328 2.1 + 230.0595 C8H12N3O3S+ 2 230.0594 0.51 + 256.0393 C9H10N3O4S+ 2 256.0387 2.45 + 259.083 C6H17N3O6S+ 4 259.0833 -0.95 + 304.1411 C14H18N5O3+ 1 304.1404 2.28 + 366.0505 C13H12N5O6S+ 1 366.0503 0.7 + 411.1083 C15H19N6O6S+ 1 411.1081 0.46 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 106.029 4995.8 23 + 156.0771 14983.5 71 + 182.0564 209692.5 999 + 213.0333 126936.4 604 + 230.0595 2234.3 10 + 256.0393 3327.3 15 + 259.083 4128 19 + 304.1411 2066.5 9 + 366.0505 8499.3 40 + 411.1083 9380.5 44 +// diff --git a/UFZ/MSBNK-UFZ-WANA012605070APH.txt b/UFZ/MSBNK-UFZ-WANA012605070APH.txt new file mode 100644 index 00000000000..45c12610cf8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA012605070APH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA012605070APH +RECORD_TITLE: Nicosulfuron; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Nicosulfuron +CH$NAME: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18N6O6S +CH$EXACT_MASS: 410.100853296 +CH$SMILES: COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=NC=CC=C2C(=O)N(C)C)=N1 +CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +CH$LINK: CAS 111991-09-4 +CH$LINK: CHEBI 7554 +CH$LINK: KEGG C10949 +CH$LINK: PUBCHEM CID:73281 +CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66024 +CH$LINK: COMPTOX DTXSID6034764 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.229 min +MS$FOCUSED_ION: BASE_PEAK 195.0879 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.1081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2986908.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0930000000-81ac2ad374360a099d39 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 106.0289 C6H4NO+ 2 106.0287 1.82 + 156.0771 C6H10N3O2+ 2 156.0768 2.21 + 182.0563 C7H8N3O3+ 2 182.056 1.57 + 213.0332 C8H9N2O3S+ 2 213.0328 1.74 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 106.0289 15391.3 85 + 156.0771 17431.1 97 + 182.0563 178789.6 999 + 213.0332 82970.3 463 +// diff --git a/UFZ/MSBNK-UFZ-WANA0126213166PH.txt b/UFZ/MSBNK-UFZ-WANA0126213166PH.txt new file mode 100644 index 00000000000..7e5814705da --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0126213166PH.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-UFZ-WANA0126213166PH +RECORD_TITLE: Nicosulfuron; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Nicosulfuron +CH$NAME: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18N6O6S +CH$EXACT_MASS: 410.100853296 +CH$SMILES: COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=NC=CC=C2C(=O)N(C)C)=N1 +CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +CH$LINK: CAS 111991-09-4 +CH$LINK: CHEBI 7554 +CH$LINK: KEGG C10949 +CH$LINK: PUBCHEM CID:73281 +CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66024 +CH$LINK: COMPTOX DTXSID6034764 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.224 min +MS$FOCUSED_ION: BASE_PEAK 411.1083 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.1081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3603290 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a59-2900000000-e17380a4331ac0d113e3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0446 C2H5N2+ 1 57.0447 -2.64 + 68.9971 C3HO2+ 1 68.9971 -0.17 + 71.0604 C3H7N2+ 1 71.0604 -0.12 + 78.0339 C5H4N+ 1 78.0338 0.34 + 82.0289 C4H4NO+ 1 82.0287 1.52 + 83.024 C3H3N2O+ 1 83.024 0.62 + 93.0085 C4HN2O+ 1 93.0083 2.04 + 96.0445 C5H6NO+ 1 96.0444 1.04 + 100.0394 C4H6NO2+ 1 100.0393 1.22 + 106.0288 C6H4NO+ 1 106.0287 0.89 + 109.0398 C5H5N2O+ 1 109.0396 1.37 + 110.06 C6H8NO+ 1 110.06 -0.68 + 119.0241 C6H3N2O+ 2 119.024 0.94 + 124.0506 C5H6N3O+ 1 124.0505 0.68 + 137.0345 C6H5N2O2+ 1 137.0346 -0.12 + 139.0503 C6H7N2O2+ 2 139.0502 0.97 + 141.0534 C5H7N3O2+ 1 141.0533 0.64 + 156.0769 C6H10N3O2+ 2 156.0768 0.97 + 157.0609 C6H9N2O3+ 2 157.0608 1.09 + 182.0562 C7H8N3O3+ 2 182.056 0.91 + 213.0332 C8H9N2O3S+ 1 213.0328 1.8 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 57.0446 1970.8 4 + 68.9971 1545.8 3 + 71.0604 5196.2 12 + 78.0339 76681.5 185 + 82.0289 4521.8 10 + 83.024 179516.4 435 + 93.0085 1639.4 3 + 96.0445 4381.4 10 + 100.0394 26559.6 64 + 106.0288 411911.2 999 + 109.0398 1527.7 3 + 110.06 5438.4 13 + 119.0241 1209.8 2 + 124.0506 6002.2 14 + 137.0345 2083.3 5 + 139.0503 115432.3 279 + 141.0534 3697.7 8 + 156.0769 44095.5 106 + 157.0609 127187.4 308 + 182.0562 258973.8 628 + 213.0332 4424.7 10 +// diff --git a/UFZ/MSBNK-UFZ-WANA0126237762PH.txt b/UFZ/MSBNK-UFZ-WANA0126237762PH.txt new file mode 100644 index 00000000000..8de7ab6c9f9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0126237762PH.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-UFZ-WANA0126237762PH +RECORD_TITLE: Nicosulfuron; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Nicosulfuron +CH$NAME: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18N6O6S +CH$EXACT_MASS: 410.100853296 +CH$SMILES: COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=NC=CC=C2C(=O)N(C)C)=N1 +CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +CH$LINK: CAS 111991-09-4 +CH$LINK: CHEBI 7554 +CH$LINK: KEGG C10949 +CH$LINK: PUBCHEM CID:73281 +CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66024 +CH$LINK: COMPTOX DTXSID6034764 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.224 min +MS$FOCUSED_ION: BASE_PEAK 411.1083 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.1081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3603290 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a59-5900000000-743b91d26b19e143fbea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0447 C2H5N2+ 1 57.0447 -1.03 + 68.9972 C3HO2+ 1 68.9971 0.94 + 71.0605 C3H7N2+ 1 71.0604 1.17 + 78.034 C5H4N+ 1 78.0338 1.71 + 81.0448 C4H5N2+ 1 81.0447 1.26 + 82.029 C4H4NO+ 1 82.0287 2.72 + 83.0242 C3H3N2O+ 1 83.024 2 + 93.0087 C4HN2O+ 1 93.0083 3.68 + 96.0448 C5H6NO+ 1 96.0444 4.06 + 100.0395 C4H6NO2+ 1 100.0393 2.29 + 106.029 C6H4NO+ 2 106.0287 2.26 + 109.0399 C5H5N2O+ 1 109.0396 2.84 + 110.0599 C6H8NO+ 1 110.06 -1.16 + 119.0234 C6H3N2O+ 1 119.024 -4.95 + 124.051 C5H6N3O+ 1 124.0505 3.69 + 137.0349 C6H5N2O2+ 2 137.0346 2.78 + 139.0505 C6H7N2O2+ 2 139.0502 2.18 + 141.0535 C5H7N3O2+ 1 141.0533 1.29 + 156.077 C6H10N3O2+ 2 156.0768 1.85 + 157.0611 H15NO6S+ 2 157.0615 -2.14 + 182.0564 CH14N2O6S+ 2 182.0567 -1.79 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 57.0447 2056.7 14 + 68.9972 2326.4 16 + 71.0605 4836.5 35 + 78.034 66495.1 481 + 81.0448 1208.7 8 + 82.029 3509.7 25 + 83.0242 98132.4 710 + 93.0087 3300.1 23 + 96.0448 3458 25 + 100.0395 12572.2 91 + 106.029 137888.7 999 + 109.0399 2014.7 14 + 110.0599 1777.2 12 + 119.0234 1219.7 8 + 124.051 4040.5 29 + 137.0349 2010.2 14 + 139.0505 60663.5 439 + 141.0535 1977.9 14 + 156.077 9935.5 71 + 157.0611 44047.7 319 + 182.0564 46766.1 338 +// diff --git a/UFZ/MSBNK-UFZ-WANA012625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA012625AF82PH.txt new file mode 100644 index 00000000000..14e67bacbd4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA012625AF82PH.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-UFZ-WANA012625AF82PH +RECORD_TITLE: Nicosulfuron; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Nicosulfuron +CH$NAME: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18N6O6S +CH$EXACT_MASS: 410.100853296 +CH$SMILES: COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)C2=NC=CC=C2C(=O)N(C)C)=N1 +CH$IUPAC: InChI=1S/C15H18N6O6S/c1-21(2)13(22)9-6-5-7-16-12(9)28(24,25)20-15(23)19-14-17-10(26-3)8-11(18-14)27-4/h5-8H,1-4H3,(H2,17,18,19,20,23) +CH$LINK: CAS 111991-09-4 +CH$LINK: CHEBI 7554 +CH$LINK: KEGG C10949 +CH$LINK: PUBCHEM CID:73281 +CH$LINK: INCHIKEY RTCOGUMHFFWOJV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66024 +CH$LINK: COMPTOX DTXSID6034764 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.224 min +MS$FOCUSED_ION: BASE_PEAK 411.1083 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.1081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3603290 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0560-9700000000-64b4bf068728f79909f7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0605 C3H7N2+ 1 71.0604 1.7 + 78.034 C5H4N+ 1 78.0338 1.71 + 81.0447 C4H5N2+ 1 81.0447 -0.62 + 82.0289 C4H4NO+ 1 82.0287 2.35 + 83.0242 C3H3N2O+ 1 83.024 2 + 93.0087 C4HN2O+ 1 93.0083 3.44 + 96.0446 C5H6NO+ 1 96.0444 2.31 + 100.0395 C4H6NO2+ 1 100.0393 2.21 + 106.029 C6H4NO+ 2 106.0287 2.11 + 109.0401 C5H5N2O+ 1 109.0396 3.82 + 124.0505 C5H6N3O+ 1 124.0505 -0.61 + 139.0505 C6H7N2O2+ 2 139.0502 2.07 + 142.0309 C4H6N4S+ 1 142.0308 1.05 + 156.0775 H16N2O5S+ 3 156.0774 0.26 + 157.0611 C6H9N2O3+ 2 157.0608 2.16 + 182.0565 CH14N2O6S+ 3 182.0567 -1.29 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 71.0605 3291.5 59 + 78.034 54116.4 971 + 81.0447 1866.7 33 + 82.0289 3471.6 62 + 83.0242 55661.7 999 + 93.0087 4080 73 + 96.0446 2866.5 51 + 100.0395 4942.9 88 + 106.029 48382.6 868 + 109.0401 1469.8 26 + 124.0505 2190.3 39 + 139.0505 29454.8 528 + 142.0309 1212.9 21 + 156.0775 1462.6 26 + 157.0611 14555.9 261 + 182.0565 7592.6 136 +// diff --git a/UFZ/MSBNK-UFZ-WANA013801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA013801AD6CPH.txt new file mode 100644 index 00000000000..c2c98ed4d2d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA013801AD6CPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA013801AD6CPH +RECORD_TITLE: Prosulfocarb; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prosulfocarb +CH$NAME: S-benzyl N,N-dipropylcarbamothioate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H21NOS +CH$EXACT_MASS: 251.134385292 +CH$SMILES: CCCN(CCC)C(=O)SCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 +CH$LINK: CAS 52888-80-9 +CH$LINK: CHEBI 81941 +CH$LINK: KEGG C18760 +CH$LINK: PUBCHEM CID:62020 +CH$LINK: INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55867 +CH$LINK: COMPTOX DTXSID3058119 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.097 min +MS$FOCUSED_ION: BASE_PEAK 252.1422 +MS$FOCUSED_ION: PRECURSOR_M/Z 252.1417 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 41917156 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-83cc9179e174a34b34bf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0599 C4H8NO+ 1 86.06 -1.87 + 91.0541 C7H7+ 1 91.0542 -1.28 + 128.1068 C7H14NO+ 1 128.107 -1.3 + 252.1414 C14H22NOS+ 1 252.1417 -1.24 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 86.0599 51956.4 7 + 91.0541 138923.8 18 + 128.1068 266830.8 36 + 252.1414 7367978 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA013803B085PH.txt b/UFZ/MSBNK-UFZ-WANA013803B085PH.txt new file mode 100644 index 00000000000..a52076a24d1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA013803B085PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA013803B085PH +RECORD_TITLE: Prosulfocarb; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prosulfocarb +CH$NAME: S-benzyl N,N-dipropylcarbamothioate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H21NOS +CH$EXACT_MASS: 251.134385292 +CH$SMILES: CCCN(CCC)C(=O)SCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 +CH$LINK: CAS 52888-80-9 +CH$LINK: CHEBI 81941 +CH$LINK: KEGG C18760 +CH$LINK: PUBCHEM CID:62020 +CH$LINK: INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55867 +CH$LINK: COMPTOX DTXSID3058119 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.097 min +MS$FOCUSED_ION: BASE_PEAK 252.1422 +MS$FOCUSED_ION: PRECURSOR_M/Z 252.1417 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 41917156 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-3190000000-e0e0e9413d3e9775a800 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0599 C4H8NO+ 1 86.06 -1.87 + 91.0541 C7H7+ 1 91.0542 -1.7 + 100.1118 C6H14N+ 1 100.1121 -3.09 + 128.1068 C7H14NO+ 1 128.107 -1.18 + 192.1743 C13H22N+ 1 192.1747 -2.1 + 252.1414 C14H22NOS+ 1 252.1417 -1.24 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 86.0599 299415.6 74 + 91.0541 1097701.2 273 + 100.1118 4165.6 1 + 128.1068 435280.6 108 + 192.1743 12389.5 3 + 252.1414 4014955.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA013805070APH.txt b/UFZ/MSBNK-UFZ-WANA013805070APH.txt new file mode 100644 index 00000000000..e4d1670b8b4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA013805070APH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA013805070APH +RECORD_TITLE: Prosulfocarb; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prosulfocarb +CH$NAME: S-benzyl N,N-dipropylcarbamothioate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H21NOS +CH$EXACT_MASS: 251.134385292 +CH$SMILES: CCCN(CCC)C(=O)SCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 +CH$LINK: CAS 52888-80-9 +CH$LINK: CHEBI 81941 +CH$LINK: KEGG C18760 +CH$LINK: PUBCHEM CID:62020 +CH$LINK: INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55867 +CH$LINK: COMPTOX DTXSID3058119 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.097 min +MS$FOCUSED_ION: BASE_PEAK 252.1422 +MS$FOCUSED_ION: PRECURSOR_M/Z 252.1417 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 41917156 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9120000000-7cebdab5c4d14f08d052 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0599 C4H8NO+ 1 86.06 -1.34 + 91.0541 C7H7+ 1 91.0542 -1.36 + 100.112 C6H14N+ 1 100.1121 -0.72 + 128.1069 C7H14NO+ 1 128.107 -0.7 + 144.0846 C7H14NS+ 1 144.0841 2.89 + 192.1744 C13H22N+ 1 192.1747 -1.46 + 252.1415 C14H22NOS+ 1 252.1417 -0.45 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 86.0599 212969.7 96 + 91.0541 2214836.2 999 + 100.112 6535.9 2 + 128.1069 339306.9 153 + 144.0846 2716.5 1 + 192.1744 8679.7 3 + 252.1415 752395.6 339 +// diff --git a/UFZ/MSBNK-UFZ-WANA0138213166PH.txt b/UFZ/MSBNK-UFZ-WANA0138213166PH.txt new file mode 100644 index 00000000000..83ed3f94fde --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0138213166PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA0138213166PH +RECORD_TITLE: Prosulfocarb; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prosulfocarb +CH$NAME: S-benzyl N,N-dipropylcarbamothioate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H21NOS +CH$EXACT_MASS: 251.134385292 +CH$SMILES: CCCN(CCC)C(=O)SCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 +CH$LINK: CAS 52888-80-9 +CH$LINK: CHEBI 81941 +CH$LINK: KEGG C18760 +CH$LINK: PUBCHEM CID:62020 +CH$LINK: INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55867 +CH$LINK: COMPTOX DTXSID3058119 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.128 min +MS$FOCUSED_ION: BASE_PEAK 252.1425 +MS$FOCUSED_ION: PRECURSOR_M/Z 252.1417 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15261060 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-2098904001f0b7cb0d57 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.5 + 86.0599 C4H8NO+ 1 86.06 -1.11 + 91.0542 C7H7+ 1 91.0542 -0.48 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 65.0385 11210.9 3 + 86.0599 5130.4 1 + 91.0542 3296845 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0138237762PH.txt b/UFZ/MSBNK-UFZ-WANA0138237762PH.txt new file mode 100644 index 00000000000..e64db9c56b8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0138237762PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA0138237762PH +RECORD_TITLE: Prosulfocarb; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prosulfocarb +CH$NAME: S-benzyl N,N-dipropylcarbamothioate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H21NOS +CH$EXACT_MASS: 251.134385292 +CH$SMILES: CCCN(CCC)C(=O)SCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 +CH$LINK: CAS 52888-80-9 +CH$LINK: CHEBI 81941 +CH$LINK: KEGG C18760 +CH$LINK: PUBCHEM CID:62020 +CH$LINK: INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55867 +CH$LINK: COMPTOX DTXSID3058119 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.128 min +MS$FOCUSED_ION: BASE_PEAK 252.1425 +MS$FOCUSED_ION: PRECURSOR_M/Z 252.1417 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15261060 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-df918fb467be6db39f4c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.79 + 86.0601 C4H8NO+ 1 86.06 1.19 + 91.0542 C7H7+ 1 91.0542 -0.48 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 65.0384 16772.2 8 + 86.0601 3315.4 1 + 91.0542 2004777.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA013825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA013825AF82PH.txt new file mode 100644 index 00000000000..e46d9f6c5fb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA013825AF82PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA013825AF82PH +RECORD_TITLE: Prosulfocarb; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prosulfocarb +CH$NAME: S-benzyl N,N-dipropylcarbamothioate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H21NOS +CH$EXACT_MASS: 251.134385292 +CH$SMILES: CCCN(CCC)C(=O)SCC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C14H21NOS/c1-3-10-15(11-4-2)14(16)17-12-13-8-6-5-7-9-13/h5-9H,3-4,10-12H2,1-2H3 +CH$LINK: CAS 52888-80-9 +CH$LINK: CHEBI 81941 +CH$LINK: KEGG C18760 +CH$LINK: PUBCHEM CID:62020 +CH$LINK: INCHIKEY NQLVQOSNDJXLKG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55867 +CH$LINK: COMPTOX DTXSID3058119 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.128 min +MS$FOCUSED_ION: BASE_PEAK 252.1425 +MS$FOCUSED_ION: PRECURSOR_M/Z 252.1417 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15261060 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-829de46785dc66a23d69 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.065 C3H8N+ 1 58.0651 -1.55 + 65.0385 C5H5+ 1 65.0386 -1.5 + 86.0601 C4H8NO+ 1 86.06 0.66 + 91.0543 C7H7+ 1 91.0542 0.61 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 58.065 4340.9 2 + 65.0385 36027.9 23 + 86.0601 3055.4 1 + 91.0543 1536504.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA014311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA014311C9CFPH.txt new file mode 100644 index 00000000000..a4140378c4e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA014311C9CFPH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA014311C9CFPH +RECORD_TITLE: Kresoxim-methyl; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Kresoxim-methyl +CH$NAME: (E)-Methyl 2-(methoxyimino)-2-(2-((o-tolyloxy)methyl)phenyl)acetate +CH$NAME: methyl (2Z)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H19NO4 +CH$EXACT_MASS: 313.131408088 +CH$SMILES: CO\N=C(/C(=O)OC)C1=C(COC2=C(C)C=CC=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C18H19NO4/c1-13-8-4-7-11-16(13)23-12-14-9-5-6-10-15(14)17(19-22-3)18(20)21-2/h4-11H,12H2,1-3H3/b19-17- +CH$LINK: CAS 143390-89-0 +CH$LINK: PUBCHEM CID:5483874 +CH$LINK: INCHIKEY ZOTBXTZVPHCKPN-ZPHPHTNESA-N +CH$LINK: CHEMSPIDER 4588320 +CH$LINK: COMPTOX DTXSID00861370 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.264 min +MS$FOCUSED_ION: BASE_PEAK 353.0235 +MS$FOCUSED_ION: PRECURSOR_M/Z 314.1387 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6681718.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0090000000-4742fa2af476c0b37732 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 222.0905 C15H12NO+ 1 222.0913 -3.66 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 222.0905 1086.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA014401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA014401AD6CPH.txt new file mode 100644 index 00000000000..1507564b0f8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA014401AD6CPH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA014401AD6CPH +RECORD_TITLE: Pethoxamid; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pethoxamid +CH$NAME: 2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H22ClNO2 +CH$EXACT_MASS: 295.133906624 +CH$SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 +CH$LINK: CAS 106700-29-2 +CH$LINK: CHEBI 83523 +CH$LINK: PUBCHEM CID:6450826 +CH$LINK: INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4953376 +CH$LINK: COMPTOX DTXSID4057928 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.805 min +MS$FOCUSED_ION: BASE_PEAK 284.1417 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.1412 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12731323 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0090000000-dda61d44e823535b8ef4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 131.0854 C10H11+ 1 131.0855 -0.91 + 250.0988 C14H17ClNO+ 1 250.0993 -1.91 + 296.1404 C16H23ClNO2+ 1 296.1412 -2.48 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 131.0854 2597.4 6 + 250.0988 24036.4 56 + 296.1404 425649.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA014403B085PH.txt b/UFZ/MSBNK-UFZ-WANA014403B085PH.txt new file mode 100644 index 00000000000..443d4f0c507 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA014403B085PH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA014403B085PH +RECORD_TITLE: Pethoxamid; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pethoxamid +CH$NAME: 2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H22ClNO2 +CH$EXACT_MASS: 295.133906624 +CH$SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 +CH$LINK: CAS 106700-29-2 +CH$LINK: CHEBI 83523 +CH$LINK: PUBCHEM CID:6450826 +CH$LINK: INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4953376 +CH$LINK: COMPTOX DTXSID4057928 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.805 min +MS$FOCUSED_ION: BASE_PEAK 284.1417 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.1412 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12731323 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0090000000-76139fccbcdc204f69e9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0646 C4H9O+ 1 73.0648 -2.52 + 131.0853 C10H11+ 1 131.0855 -1.6 + 134.0363 C8H6O2+ 2 134.0362 0.38 + 176.1063 C11H14NO+ 1 176.107 -3.84 + 220.1703 C14H22NO+ 1 220.1696 3.14 + 250.0989 C14H17ClNO+ 1 250.0993 -1.54 + 296.1407 C16H23ClNO2+ 1 296.1412 -1.75 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 73.0646 2724.7 9 + 131.0853 18862.2 64 + 134.0363 1363.8 4 + 176.1063 1911.8 6 + 220.1703 971.4 3 + 250.0989 52559.1 180 + 296.1407 291197.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA014405070APH.txt b/UFZ/MSBNK-UFZ-WANA014405070APH.txt new file mode 100644 index 00000000000..23c85494094 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA014405070APH.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-UFZ-WANA014405070APH +RECORD_TITLE: Pethoxamid; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pethoxamid +CH$NAME: 2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H22ClNO2 +CH$EXACT_MASS: 295.133906624 +CH$SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3 +CH$LINK: CAS 106700-29-2 +CH$LINK: CHEBI 83523 +CH$LINK: PUBCHEM CID:6450826 +CH$LINK: INCHIKEY CSWIKHNSBZVWNQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4953376 +CH$LINK: COMPTOX DTXSID4057928 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.805 min +MS$FOCUSED_ION: BASE_PEAK 284.1417 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.1412 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12731323 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f8a-0790000000-ee6d5af909589442a8a1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0647 C4H9O+ 1 73.0648 -1.17 + 91.0543 C7H7+ 1 91.0542 1.32 + 129.0697 C10H9+ 1 129.0699 -1.39 + 131.0856 C10H11+ 1 131.0855 0.84 + 134.0369 C5H9ClNO+ 2 134.0367 1.3 + 148.0525 C6H11ClNO+ 2 148.0524 0.59 + 176.1072 C11H14NO+ 1 176.107 1.36 + 220.1697 C14H22NO+ 1 220.1696 0.64 + 250.0995 C14H17ClNO+ 1 250.0993 0.53 + 296.1412 C16H23ClNO2+ 1 296.1412 0.2 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 73.0647 15779.8 78 + 91.0543 4540.5 22 + 129.0697 4303.6 21 + 131.0856 200182.3 999 + 134.0369 5528.8 27 + 148.0525 1693.7 8 + 176.1072 9580.2 47 + 220.1697 11203.7 55 + 250.0995 111580 556 + 296.1412 149714.8 747 +// diff --git a/UFZ/MSBNK-UFZ-WANA014711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA014711C9CFPH.txt new file mode 100644 index 00000000000..56327d15fec --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA014711C9CFPH.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-UFZ-WANA014711C9CFPH +RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metamitron +CH$NAME: 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H10N4O +CH$EXACT_MASS: 202.08546094 +CH$SMILES: CC1=NN=C(C(=O)N1N)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +CH$LINK: CAS 41394-05-2 +CH$LINK: CHEBI 6791 +CH$LINK: KEGG C10930 +CH$LINK: PUBCHEM CID:38854 +CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35563 +CH$LINK: COMPTOX DTXSID7047568 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.330 min +MS$FOCUSED_ION: BASE_PEAK 203.0931 +MS$FOCUSED_ION: PRECURSOR_M/Z 203.0927 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13283390 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0590000000-1b24bb9da7d436ba6fa1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0441 C3H6NO+ 1 72.0444 -3.48 + 72.0553 C2H6N3+ 1 72.0556 -4.15 + 77.0386 C6H5+ 1 77.0386 0.21 + 79.0541 C6H7+ 1 79.0542 -2.15 + 83.0238 C3H3N2O+ 1 83.024 -1.99 + 89.0385 C7H5+ 1 89.0386 -1.33 + 100.0505 C3H6N3O+ 1 100.0505 -0.51 + 103.0539 C8H7+ 1 103.0542 -3.38 + 104.0493 C7H6N+ 1 104.0495 -1.43 + 105.0571 C7H7N+ 1 105.0573 -1.85 + 106.065 C7H8N+ 1 106.0651 -1.63 + 116.0492 C8H6N+ 1 116.0495 -2.23 + 117.0443 C7H5N2+ 1 117.0447 -4.01 + 117.0575 C8H7N+ 1 117.0573 1.45 + 118.065 C8H8N+ 1 118.0651 -0.89 + 119.0603 C7H7N2+ 1 119.0604 -0.73 + 120.0806 C8H10N+ 1 120.0808 -1.07 + 130.0649 C9H8N+ 1 130.0651 -1.72 + 132.0678 C8H8N2+ 1 132.0682 -3.4 + 134.0598 C8H8NO+ 1 134.06 -1.71 + 134.0711 C7H8N3+ 1 134.0713 -1.28 + 145.0394 C8H5N2O+ 1 145.0396 -1.4 + 158.0598 C10H8NO+ 1 158.06 -1.77 + 158.071 C9H8N3+ 1 158.0713 -1.7 + 159.0789 C9H9N3+ 1 159.0791 -1.5 + 174.0786 C10H10N2O+ 1 174.0788 -0.9 + 175.0976 C9H11N4+ 1 175.0978 -1.34 + 186.066 C10H8N3O+ 1 186.0662 -0.9 + 187.0746 C10H9N3O+ 1 187.074 3.11 + 203.0924 C10H11N4O+ 1 203.0927 -1.53 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 72.0441 34214 10 + 72.0553 14965.5 4 + 77.0386 6800 2 + 79.0541 52130.9 15 + 83.0238 26441.6 8 + 89.0385 22105.5 6 + 100.0505 13282.6 4 + 103.0539 4981.4 1 + 104.0493 159579.4 48 + 105.0571 10146.3 3 + 106.065 114419.7 34 + 116.0492 5621.1 1 + 117.0443 4619.3 1 + 117.0575 3817.1 1 + 118.065 7901.5 2 + 119.0603 19252.3 5 + 120.0806 5764.5 1 + 130.0649 39475 11 + 132.0678 5361.1 1 + 134.0598 4481.4 1 + 134.0711 17061.6 5 + 145.0394 55558.4 16 + 158.0598 7265.7 2 + 158.071 20501.8 6 + 159.0789 8381.5 2 + 174.0786 267044 80 + 175.0976 1154834.6 350 + 186.066 17317.2 5 + 187.0746 4499.8 1 + 203.0924 3294275.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA014713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA014713D9F1PH.txt new file mode 100644 index 00000000000..c79e9b418b0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA014713D9F1PH.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-UFZ-WANA014713D9F1PH +RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metamitron +CH$NAME: 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H10N4O +CH$EXACT_MASS: 202.08546094 +CH$SMILES: CC1=NN=C(C(=O)N1N)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +CH$LINK: CAS 41394-05-2 +CH$LINK: CHEBI 6791 +CH$LINK: KEGG C10930 +CH$LINK: PUBCHEM CID:38854 +CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35563 +CH$LINK: COMPTOX DTXSID7047568 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.330 min +MS$FOCUSED_ION: BASE_PEAK 203.0931 +MS$FOCUSED_ION: PRECURSOR_M/Z 203.0927 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13283390 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0ufr-0940000000-96ecf3ac970a180fb3f0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0442 C3H6NO+ 1 72.0444 -2.84 + 72.0554 C2H6N3+ 1 72.0556 -2.88 + 77.0384 C6H5+ 1 77.0386 -2.16 + 79.0541 C6H7+ 1 79.0542 -2.15 + 83.0238 C3H3N2O+ 1 83.024 -1.71 + 89.0385 C7H5+ 1 89.0386 -1.33 + 91.0541 C7H7+ 1 91.0542 -1.22 + 92.0493 C6H6N+ 1 92.0495 -1.44 + 93.0568 C6H7N+ 1 93.0573 -4.87 + 100.0503 C3H6N3O+ 1 100.0505 -2.34 + 103.0538 C8H7+ 1 103.0542 -4.05 + 104.0493 C7H6N+ 1 104.0495 -1.36 + 105.0447 C6H5N2+ 1 105.0447 -0.37 + 105.0571 C7H7N+ 1 105.0573 -1.78 + 106.0649 C7H8N+ 1 106.0651 -1.77 + 107.0601 C6H7N2+ 1 107.0604 -2.3 + 116.0494 C8H6N+ 1 116.0495 -0.58 + 117.0337 C8H5O+ 1 117.0335 1.95 + 117.0446 C7H5N2+ 1 117.0447 -1.33 + 118.0649 C8H8N+ 1 118.0651 -1.67 + 119.0602 C7H7N2+ 1 119.0604 -1.18 + 120.0808 C8H10N+ 1 120.0808 -0.18 + 130.0649 C9H8N+ 1 130.0651 -1.72 + 132.0683 C8H8N2+ 1 132.0682 0.53 + 134.0599 C8H8NO+ 1 134.06 -1.25 + 134.0711 C7H8N3+ 1 134.0713 -1.5 + 145.0395 C8H5N2O+ 1 145.0396 -1.19 + 158.0601 C10H8NO+ 1 158.06 0.16 + 158.0711 C9H8N3+ 1 158.0713 -1.02 + 159.079 C9H9N3+ 1 159.0791 -0.83 + 174.0786 C10H10N2O+ 1 174.0788 -0.73 + 175.0976 C9H11N4+ 1 175.0978 -1.34 + 186.0659 C10H8N3O+ 1 186.0662 -1.48 + 187.0735 C10H9N3O+ 1 187.074 -2.6 + 203.0924 C10H11N4O+ 1 203.0927 -1.46 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 72.0442 32352 20 + 72.0554 48436.7 30 + 77.0384 17303.6 10 + 79.0541 86295.2 53 + 83.0238 45168.7 28 + 89.0385 36360.5 22 + 91.0541 8439.3 5 + 92.0493 12173.2 7 + 93.0568 5278.9 3 + 100.0503 10789.9 6 + 103.0538 4945 3 + 104.0493 313380.3 195 + 105.0447 5948.7 3 + 105.0571 37461.8 23 + 106.0649 143386.9 89 + 107.0601 4857.5 3 + 116.0494 8514.5 5 + 117.0337 4620.9 2 + 117.0446 6992.5 4 + 118.0649 8379.3 5 + 119.0602 25377.9 15 + 120.0808 6904.9 4 + 130.0649 53512.1 33 + 132.0683 7541.3 4 + 134.0599 6005.4 3 + 134.0711 37998.7 23 + 145.0395 70408.3 43 + 158.0601 4557.4 2 + 158.0711 42802.9 26 + 159.079 26956.6 16 + 174.0786 341430.1 212 + 175.0976 1602027.8 999 + 186.0659 19169.2 11 + 187.0735 7260.6 4 + 203.0924 1522447.9 949 +// diff --git a/UFZ/MSBNK-UFZ-WANA0147155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0147155BE0PH.txt new file mode 100644 index 00000000000..50e0f10e4aa --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0147155BE0PH.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-UFZ-WANA0147155BE0PH +RECORD_TITLE: Metamitron; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metamitron +CH$NAME: 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H10N4O +CH$EXACT_MASS: 202.08546094 +CH$SMILES: CC1=NN=C(C(=O)N1N)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H10N4O/c1-7-12-13-9(10(15)14(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3 +CH$LINK: CAS 41394-05-2 +CH$LINK: CHEBI 6791 +CH$LINK: KEGG C10930 +CH$LINK: PUBCHEM CID:38854 +CH$LINK: INCHIKEY VHCNQEUWZYOAEV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35563 +CH$LINK: COMPTOX DTXSID7047568 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.330 min +MS$FOCUSED_ION: BASE_PEAK 203.0931 +MS$FOCUSED_ION: PRECURSOR_M/Z 203.0927 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13283390 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0fb9-1910000000-28ab0a1843f13d5754fd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0442 C3H6NO+ 1 72.0444 -2.31 + 72.0554 C2H6N3+ 1 72.0556 -2.88 + 77.0384 C6H5+ 1 77.0386 -2.16 + 79.0541 C6H7+ 1 79.0542 -1.96 + 83.0238 C3H3N2O+ 1 83.024 -1.71 + 89.0384 C7H5+ 1 89.0386 -1.75 + 91.0542 C7H7+ 1 91.0542 -0.72 + 92.0493 C6H6N+ 1 92.0495 -1.44 + 93.0571 C6H7N+ 1 93.0573 -2.5 + 100.0504 C3H6N3O+ 1 100.0505 -0.97 + 103.0542 C8H7+ 1 103.0542 -0.5 + 104.0493 C7H6N+ 1 104.0495 -1.36 + 105.0446 C6H5N2+ 1 105.0447 -1.03 + 105.0571 C7H7N+ 1 105.0573 -1.56 + 106.0649 C7H8N+ 1 106.0651 -1.77 + 107.0603 C6H7N2+ 1 107.0604 -0.73 + 116.0495 C8H6N+ 1 116.0495 0.01 + 117.0334 C8H5O+ 1 117.0335 -0.98 + 117.0446 C7H5N2+ 1 117.0447 -1.14 + 117.0571 C8H7N+ 1 117.0573 -1.81 + 118.065 C8H8N+ 1 118.0651 -1.28 + 119.0602 C7H7N2+ 1 119.0604 -1.5 + 120.0808 C8H10N+ 1 120.0808 -0.18 + 130.0649 C9H8N+ 1 130.0651 -1.6 + 132.068 C8H8N2+ 1 132.0682 -1.55 + 134.0711 C7H8N3+ 1 134.0713 -1.62 + 143.0603 C9H7N2+ 1 143.0604 -0.63 + 145.0395 C8H5N2O+ 1 145.0396 -0.98 + 158.0711 C9H8N3+ 1 158.0713 -1.12 + 159.0788 C9H9N3+ 1 159.0791 -1.69 + 173.071 C10H9N2O+ 1 173.0709 0.14 + 174.0786 C10H10N2O+ 1 174.0788 -0.9 + 175.0976 C9H11N4+ 1 175.0978 -1.43 + 186.0658 C10H8N3O+ 1 186.0662 -2.3 + 187.0734 C10H9N3O+ 1 187.074 -3.49 + 203.0925 C10H11N4O+ 1 203.0927 -1.38 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 72.0442 18439.9 17 + 72.0554 47861.5 44 + 77.0384 33820.4 31 + 79.0541 84551.8 77 + 83.0238 47092.6 43 + 89.0384 33745.2 31 + 91.0542 4779.5 4 + 92.0493 29442.5 27 + 93.0571 4909.8 4 + 100.0504 5031.3 4 + 103.0542 5734.2 5 + 104.0493 372202.3 343 + 105.0446 11995.5 11 + 105.0571 73002.8 67 + 106.0649 103789.3 95 + 107.0603 8171.8 7 + 116.0495 6220.2 5 + 117.0334 2066.9 1 + 117.0446 14473.4 13 + 117.0571 3740.5 3 + 118.065 8574.9 7 + 119.0602 22528.4 20 + 120.0808 3814.8 3 + 130.0649 55514.5 51 + 132.068 6582.9 6 + 134.0711 36903.1 34 + 143.0603 3635.4 3 + 145.0395 51842 47 + 158.0711 41032.1 37 + 159.0788 44447.3 40 + 173.071 3869.9 3 + 174.0786 231140.8 213 + 175.0976 1083328.1 999 + 186.0658 8834.7 8 + 187.0734 8802.9 8 + 203.0925 449509.3 414 +// diff --git a/UFZ/MSBNK-UFZ-WANA014801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA014801AD6CPH.txt new file mode 100644 index 00000000000..047c9df9499 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA014801AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA014801AD6CPH +RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Chloridazon +CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H8ClN3O +CH$EXACT_MASS: 221.035589556 +CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +CH$LINK: CAS 1698-60-8 +CH$LINK: CHEBI 81838 +CH$LINK: KEGG C18570 +CH$LINK: PUBCHEM CID:15546 +CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14790 +CH$LINK: COMPTOX DTXSID3034872 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.324 min +MS$FOCUSED_ION: BASE_PEAK 222.0432 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10760732 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0090000000-b1cfe775cd3a5fccdd1e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 222.0425 C10H9ClN3O+ 1 222.0429 -1.71 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 222.0425 2248114 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA014803B085PH.txt b/UFZ/MSBNK-UFZ-WANA014803B085PH.txt new file mode 100644 index 00000000000..7ebf38b48cb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA014803B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA014803B085PH +RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Chloridazon +CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H8ClN3O +CH$EXACT_MASS: 221.035589556 +CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +CH$LINK: CAS 1698-60-8 +CH$LINK: CHEBI 81838 +CH$LINK: KEGG C18570 +CH$LINK: PUBCHEM CID:15546 +CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14790 +CH$LINK: COMPTOX DTXSID3034872 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.324 min +MS$FOCUSED_ION: BASE_PEAK 222.0432 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10760732 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0090000000-99e9d463d526549836b8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 222.0424 C10H9ClN3O+ 1 222.0429 -2.05 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 222.0424 2532095.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA014805070APH.txt b/UFZ/MSBNK-UFZ-WANA014805070APH.txt new file mode 100644 index 00000000000..23511fc7425 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA014805070APH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA014805070APH +RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Chloridazon +CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H8ClN3O +CH$EXACT_MASS: 221.035589556 +CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +CH$LINK: CAS 1698-60-8 +CH$LINK: CHEBI 81838 +CH$LINK: KEGG C18570 +CH$LINK: PUBCHEM CID:15546 +CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14790 +CH$LINK: COMPTOX DTXSID3034872 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.324 min +MS$FOCUSED_ION: BASE_PEAK 222.0432 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10760732 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0090000000-0a437ee870476f85c0d3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.0493 C7H6N+ 1 104.0495 -1.37 + 222.0424 C10H9ClN3O+ 1 222.0429 -2.19 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 104.0493 3592 1 + 222.0424 2474970 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA014811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA014811C9CFPH.txt new file mode 100644 index 00000000000..06ba4f63d61 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA014811C9CFPH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA014811C9CFPH +RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Chloridazon +CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H8ClN3O +CH$EXACT_MASS: 221.035589556 +CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +CH$LINK: CAS 1698-60-8 +CH$LINK: CHEBI 81838 +CH$LINK: KEGG C18570 +CH$LINK: PUBCHEM CID:15546 +CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14790 +CH$LINK: COMPTOX DTXSID3034872 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.322 min +MS$FOCUSED_ION: BASE_PEAK 222.0433 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9522603 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0090000000-82c26bef604e75e1fbc0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 1 77.0386 -0.58 + 92.0494 C6H6N+ 1 92.0495 -1.36 + 94.065 C6H8N+ 1 94.0651 -1.67 + 104.0493 C7H6N+ 1 104.0495 -1.65 + 128.985 C4H2ClN2O+ 1 128.985 -0.29 + 146.0111 C4H5ClN3O+ 1 146.0116 -3.1 + 186.0658 C10H8N3O+ 1 186.0662 -2.3 + 205.0159 C10H6ClN2O+ 1 205.0163 -1.94 + 222.0425 C10H9ClN3O+ 1 222.0429 -1.61 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 77.0385 4825.3 1 + 92.0494 33206.3 10 + 94.065 20795.5 6 + 104.0493 95720.2 28 + 128.985 12760.4 3 + 146.0111 5140.7 1 + 186.0658 13039.4 3 + 205.0159 5116.9 1 + 222.0425 3305548.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA014813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA014813D9F1PH.txt new file mode 100644 index 00000000000..f38a8a1a60c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA014813D9F1PH.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-UFZ-WANA014813D9F1PH +RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Chloridazon +CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H8ClN3O +CH$EXACT_MASS: 221.035589556 +CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +CH$LINK: CAS 1698-60-8 +CH$LINK: CHEBI 81838 +CH$LINK: KEGG C18570 +CH$LINK: PUBCHEM CID:15546 +CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14790 +CH$LINK: COMPTOX DTXSID3034872 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.322 min +MS$FOCUSED_ION: BASE_PEAK 222.0433 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9522603 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-1290000000-f352739b500de5eb8382 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0383 C5H5+ 1 65.0386 -3.98 + 77.0384 C6H5+ 1 77.0386 -2.26 + 83.0238 C3H3N2O+ 1 83.024 -1.99 + 87.9948 C3H3ClN+ 1 87.9949 -0.36 + 92.0494 C6H6N+ 1 92.0495 -1.36 + 93.0571 C6H7N+ 1 93.0573 -1.92 + 94.065 C6H8N+ 1 94.0651 -1.51 + 95.049 C6H7O+ 1 95.0491 -1.61 + 100.9901 C3H2ClN2+ 1 100.9901 -0.2 + 104.0493 C7H6N+ 1 104.0495 -1.51 + 105.0446 C6H5N2+ 1 105.0447 -1.46 + 119.0007 C3H4ClN2O+ 1 119.0007 0.55 + 119.0603 C7H7N2+ 1 119.0604 -0.67 + 120.0443 C7H6NO+ 2 120.0444 -0.36 + 128.9848 C4H2ClN2O+ 1 128.985 -1.47 + 130.0651 C9H8N+ 1 130.0651 0.04 + 131.0606 C8H7N2+ 1 131.0604 1.7 + 132.0442 C8H6NO+ 2 132.0444 -1.27 + 146.0114 C4H5ClN3O+ 1 146.0116 -1.33 + 149.0151 C9H6Cl+ 1 149.0153 -1.33 + 150.0106 C8H5ClN+ 1 150.0105 0.72 + 159.0551 C9H7N2O+ 1 159.0553 -1.08 + 177.0217 C9H6ClN2+ 1 177.0214 1.7 + 186.0659 C10H8N3O+ 1 186.0662 -1.31 + 193.0287 C10H8ClNO+ 1 193.0289 -1.11 + 195.0313 C9H8ClN2O+ 1 195.032 -3.4 + 205.0161 C10H6ClN2O+ 1 205.0163 -0.9 + 222.0426 C10H9ClN3O+ 1 222.0429 -1.4 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 65.0383 6566.3 2 + 77.0384 42210.9 15 + 83.0238 8712.3 3 + 87.9948 5782.5 2 + 92.0494 188181.1 70 + 93.0571 3963.6 1 + 94.065 83509 31 + 95.049 6364.7 2 + 100.9901 5044.2 1 + 104.0493 405242.9 150 + 105.0446 12765.6 4 + 119.0007 3761 1 + 119.0603 7990.9 2 + 120.0443 3262.4 1 + 128.9848 67739.9 25 + 130.0651 4429.3 1 + 131.0606 3744.1 1 + 132.0442 5184 1 + 146.0114 39637.2 14 + 149.0151 5364.8 1 + 150.0106 4421.1 1 + 159.0551 13525.5 5 + 177.0217 3034.2 1 + 186.0659 41260.4 15 + 193.0287 27599.5 10 + 195.0313 7133.1 2 + 205.0161 14536.3 5 + 222.0426 2683906.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0148155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0148155BE0PH.txt new file mode 100644 index 00000000000..7048c71efaa --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0148155BE0PH.txt @@ -0,0 +1,126 @@ +ACCESSION: MSBNK-UFZ-WANA0148155BE0PH +RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Chloridazon +CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H8ClN3O +CH$EXACT_MASS: 221.035589556 +CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +CH$LINK: CAS 1698-60-8 +CH$LINK: CHEBI 81838 +CH$LINK: KEGG C18570 +CH$LINK: PUBCHEM CID:15546 +CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14790 +CH$LINK: COMPTOX DTXSID3034872 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.322 min +MS$FOCUSED_ION: BASE_PEAK 222.0433 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9522603 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-4790000000-6cabc22450edfa18e1b5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0383 C5H5+ 1 65.0386 -3.98 + 77.0384 C6H5+ 1 77.0386 -2.16 + 83.0239 C3H3N2O+ 1 83.024 -1.62 + 87.9948 C3H3ClN+ 2 87.9949 -1.14 + 92.0494 C6H6N+ 1 92.0495 -1.11 + 93.0572 C6H7N+ 1 93.0573 -1.43 + 94.065 C6H8N+ 1 94.0651 -1.27 + 95.049 C6H7O+ 1 95.0491 -1.05 + 100.99 C3H2ClN2+ 1 100.9901 -1.26 + 101.9739 C3HClNO+ 1 101.9741 -1.73 + 103.0057 C3H4ClN2+ 2 103.0058 -0.45 + 104.0493 C7H6N+ 1 104.0495 -1.29 + 105.0445 C6H5N2+ 1 105.0447 -2.11 + 116.0491 C8H6N+ 1 116.0495 -3.54 + 119.0004 C3H4ClN2O+ 1 119.0007 -2.01 + 119.0602 C7H7N2+ 1 119.0604 -1.5 + 120.0441 C7H6NO+ 1 120.0444 -2.14 + 128.9848 C4H2ClN2O+ 1 128.985 -1.36 + 130.0649 C9H8N+ 1 130.0651 -1.6 + 131.0602 C8H7N2+ 1 131.0604 -1.33 + 132.0442 C8H6NO+ 1 132.0444 -1.39 + 142.0524 C9H6N2+ 1 142.0525 -0.74 + 143.0602 C9H7N2+ 1 143.0604 -1.27 + 146.0114 C4H5ClN3O+ 1 146.0116 -1.22 + 149.015 C9H6Cl+ 1 149.0153 -1.74 + 150.0103 C8H5ClN+ 1 150.0105 -1.52 + 158.071 C9H8N3+ 1 158.0713 -1.6 + 159.0551 C9H7N2O+ 1 159.0553 -0.89 + 159.079 C9H9N3+ 1 159.0791 -0.64 + 160.0629 C9H8N2O+ 1 160.0631 -1.56 + 166.0052 C8H5ClNO+ 1 166.0054 -1.05 + 169.0396 C7H8ClN3+ 2 169.0401 -3.39 + 177.0209 C9H6ClN2+ 1 177.0214 -2.7 + 186.066 C10H8N3O+ 1 186.0662 -1.23 + 187.0738 C10H9N3O+ 1 187.074 -0.88 + 193.0286 C10H8ClNO+ 1 193.0289 -1.27 + 195.0317 C9H8ClN2O+ 1 195.032 -1.61 + 204.032 C10H7ClN3+ 1 204.0323 -1.62 + 205.0161 C10H6ClN2O+ 1 205.0163 -1.05 + 222.0426 C10H9ClN3O+ 1 222.0429 -1.2 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 65.0383 24601.1 18 + 77.0384 97796.1 73 + 83.0239 16129.9 12 + 87.9948 16053.8 12 + 92.0494 390511.2 293 + 93.0572 15973.5 12 + 94.065 132735.2 99 + 95.049 19094.8 14 + 100.99 15412.8 11 + 101.9739 6296.4 4 + 103.0057 2295.9 1 + 104.0493 568371.9 427 + 105.0445 39734.8 29 + 116.0491 1565.4 1 + 119.0004 7646.9 5 + 119.0602 14500.2 10 + 120.0441 5799.2 4 + 128.9848 128343.2 96 + 130.0649 12611.7 9 + 131.0602 9223.4 6 + 132.0442 10238 7 + 142.0524 3576 2 + 143.0602 2547.9 1 + 146.0114 89302.8 67 + 149.015 13502.5 10 + 150.0103 9183.8 6 + 158.071 4136.1 3 + 159.0551 16874.1 12 + 159.079 4969.2 3 + 160.0629 2559.4 1 + 166.0052 1921 1 + 169.0396 1700.1 1 + 177.0209 8015.9 6 + 186.066 39066.7 29 + 187.0738 2527.2 1 + 193.0286 54176.7 40 + 195.0317 9454.5 7 + 204.032 3965.8 2 + 205.0161 15505.7 11 + 222.0426 1328566.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0148213166PH.txt b/UFZ/MSBNK-UFZ-WANA0148213166PH.txt new file mode 100644 index 00000000000..ce3c2863e76 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0148213166PH.txt @@ -0,0 +1,152 @@ +ACCESSION: MSBNK-UFZ-WANA0148213166PH +RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Chloridazon +CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H8ClN3O +CH$EXACT_MASS: 221.035589556 +CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +CH$LINK: CAS 1698-60-8 +CH$LINK: CHEBI 81838 +CH$LINK: KEGG C18570 +CH$LINK: PUBCHEM CID:15546 +CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14790 +CH$LINK: COMPTOX DTXSID3034872 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.338 min +MS$FOCUSED_ION: BASE_PEAK 222.0432 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10095282 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0fdo-7940000000-79ce6a6f0a7af1fa7149 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9946 C4O+ 2 63.9944 4.02 + 65.0383 C5H5+ 1 65.0386 -4.2 + 67.0288 C3H3N2+ 1 67.0291 -4.32 + 75.9947 C2H3ClN+ 2 75.9949 -2.63 + 77.0384 C6H5+ 1 77.0386 -2.49 + 83.0238 C3H3N2O+ 1 83.024 -1.86 + 87.9947 C3H3ClN+ 2 87.9949 -1.66 + 92.0493 C6H6N+ 1 92.0495 -1.37 + 93.0571 C6H7N+ 1 93.0573 -2.02 + 94.065 C6H8N+ 1 94.0651 -1.77 + 95.049 C6H7O+ 1 95.0491 -1.77 + 100.99 C3H2ClN2+ 1 100.9901 -1.38 + 101.974 C3HClNO+ 1 101.9741 -1.02 + 103.054 C8H7+ 1 103.0542 -1.93 + 104.0493 C7H6N+ 1 104.0495 -1.52 + 105.0445 C6H5N2+ 1 105.0447 -2.2 + 106.0647 C7H8N+ 1 106.0651 -3.8 + 116.049 C8H6N+ 1 116.0495 -3.72 + 116.9975 C4H4ClNO+ 1 116.9976 -1.02 + 117.0569 C8H7N+ 1 117.0573 -3.37 + 119.0004 C3H4ClN2O+ 1 119.0007 -1.95 + 119.0602 C7H7N2+ 1 119.0604 -1.18 + 120.0442 C7H6NO+ 1 120.0444 -1.69 + 125.015 C7H6Cl+ 1 125.0153 -2.29 + 128.9848 C4H2ClN2O+ 1 128.985 -1.46 + 130.0649 C9H8N+ 1 130.0651 -1.94 + 131.0602 C8H7N2+ 1 131.0604 -1.43 + 132.0442 C8H6NO+ 1 132.0444 -1.49 + 132.068 C8H8N2+ 1 132.0682 -1.19 + 141.0446 C9H5N2+ 1 141.0447 -1.14 + 141.058 C10H7N+ 1 141.0573 4.68 + 142.0525 C9H6N2+ 1 142.0525 -0.18 + 143.0605 C9H7N2+ 1 143.0604 1.1 + 146.0114 C4H5ClN3O+ 1 146.0116 -1.42 + 149.0151 C9H6Cl+ 1 149.0153 -1.11 + 150.0103 C8H5ClN+ 1 150.0105 -1.09 + 158.0602 C10H8NO+ 1 158.06 0.75 + 158.0712 C9H8N3+ 1 158.0713 -0.33 + 159.0551 C9H7N2O+ 1 159.0553 -0.97 + 159.0678 C10H9NO+ 1 159.0679 -0.12 + 159.0788 C9H9N3+ 1 159.0791 -2.06 + 160.0629 C9H8N2O+ 1 160.0631 -1.15 + 169.0399 C10H5N2O+ 2 169.0396 1.37 + 176.0262 C10H7ClN+ 1 176.0262 0.26 + 177.0212 C9H6ClN2+ 1 177.0214 -1.36 + 178.0054 C9H5ClNO+ 1 178.0054 -0.21 + 179.0365 C9H8ClN2+ 1 179.0371 -3.31 + 186.0659 C10H8N3O+ 1 186.0662 -1.64 + 187.074 C10H9N3O+ 1 187.074 0 + 193.0286 C10H8ClNO+ 1 193.0289 -1.56 + 195.0319 C9H8ClN2O+ 1 195.032 -0.1 + 205.0159 C10H6ClN2O+ 1 205.0163 -1.89 + 222.0426 C10H9ClN3O+ 1 222.0429 -1.42 +PK$NUM_PEAK: 53 +PK$PEAK: m/z int. rel.int. + 63.9946 16960.8 21 + 65.0383 83504.9 108 + 67.0288 8584.7 11 + 75.9947 15545.1 20 + 77.0384 236878.6 306 + 83.0238 29047.7 37 + 87.9947 49903.7 64 + 92.0493 744121.6 963 + 93.0571 45671.8 59 + 94.065 187174.2 242 + 95.049 49724.9 64 + 100.99 53015.3 68 + 101.974 14821.8 19 + 103.054 5759.9 7 + 104.0493 771912.2 999 + 105.0445 104805.1 135 + 106.0647 2185.8 2 + 116.049 5782.2 7 + 116.9975 9986.5 12 + 117.0569 3158.2 4 + 119.0004 8629 11 + 119.0602 18578.3 24 + 120.0442 9757 12 + 125.015 3078 3 + 128.9848 206378.2 267 + 130.0649 29146.9 37 + 131.0602 20137.6 26 + 132.0442 19532.1 25 + 132.068 4156 5 + 141.0446 3255.2 4 + 141.058 2561.9 3 + 142.0525 8529.4 11 + 143.0605 4943.9 6 + 146.0114 163642.2 211 + 149.0151 22901.9 29 + 150.0103 22615.6 29 + 158.0602 8226.3 10 + 158.0712 6442.9 8 + 159.0551 27010.5 34 + 159.0678 2436.8 3 + 159.0788 4168.2 5 + 160.0629 5362 6 + 169.0399 3892.6 5 + 176.0262 6420.6 8 + 177.0212 12724.7 16 + 178.0054 9032.9 11 + 179.0365 2455.3 3 + 186.0659 36702.9 47 + 187.074 3922.2 5 + 193.0286 79250 102 + 195.0319 8881.9 11 + 205.0159 17868.5 23 + 222.0426 767888.8 993 +// diff --git a/UFZ/MSBNK-UFZ-WANA0148237762PH.txt b/UFZ/MSBNK-UFZ-WANA0148237762PH.txt new file mode 100644 index 00000000000..8be483e556a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0148237762PH.txt @@ -0,0 +1,160 @@ +ACCESSION: MSBNK-UFZ-WANA0148237762PH +RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Chloridazon +CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H8ClN3O +CH$EXACT_MASS: 221.035589556 +CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +CH$LINK: CAS 1698-60-8 +CH$LINK: CHEBI 81838 +CH$LINK: KEGG C18570 +CH$LINK: PUBCHEM CID:15546 +CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14790 +CH$LINK: COMPTOX DTXSID3034872 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.338 min +MS$FOCUSED_ION: BASE_PEAK 222.0432 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10095282 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f96-9810000000-ac9eb78ba8eb06de40ae +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9946 C4O+ 2 63.9944 3.13 + 65.0383 C5H5+ 1 65.0386 -4.67 + 66.021 C3H2N2+ 1 66.0212 -3.53 + 67.0288 C3H3N2+ 1 67.0291 -3.98 + 73.9791 C2HClN+ 1 73.9792 -1.83 + 75.9946 C2H3ClN+ 2 75.9949 -2.83 + 77.0384 C6H5+ 1 77.0386 -2.79 + 83.0238 C3H3N2O+ 1 83.024 -2.23 + 87.9947 C3H3ClN+ 2 87.9949 -1.92 + 92.0493 C6H6N+ 1 92.0495 -1.79 + 93.0571 C6H7N+ 1 93.0573 -2.35 + 94.0649 C6H8N+ 1 94.0651 -2.09 + 95.0489 C6H7O+ 1 95.0491 -2.01 + 100.9899 C3H2ClN2+ 1 100.9901 -1.91 + 101.974 C3HClNO+ 1 101.9741 -1.54 + 102.0466 C8H6+ 1 102.0464 1.5 + 103.0541 C8H7+ 1 103.0542 -1.26 + 104.0493 C7H6N+ 1 104.0495 -1.88 + 105.0445 C6H5N2+ 1 105.0447 -2.57 + 106.0648 C7H8N+ 1 106.0651 -3.36 + 115.054 C9H7+ 1 115.0542 -1.93 + 116.0492 C8H6N+ 1 116.0495 -2.67 + 116.9974 C4H4ClNO+ 1 116.9976 -1.47 + 117.0569 C8H7N+ 1 117.0573 -3.17 + 119.0006 C3H4ClN2O+ 1 119.0007 -0.86 + 119.0601 C7H7N2+ 1 119.0604 -2.08 + 120.0442 C7H6NO+ 1 120.0444 -1.76 + 125.0152 C7H6Cl+ 1 125.0153 -0.71 + 128.9848 C4H2ClN2O+ 1 128.985 -1.81 + 130.0648 C9H8N+ 1 130.0651 -2.29 + 131.0601 C8H7N2+ 1 131.0604 -1.9 + 132.0441 C8H6NO+ 1 132.0444 -2.3 + 132.0679 C8H8N2+ 1 132.0682 -2.34 + 133.0519 C8H7NO+ 1 133.0522 -2.74 + 140.0258 C10H4O+ 2 140.0257 0.84 + 140.0492 C10H6N+ 1 140.0495 -2.15 + 141.0569 C10H7N+ 1 141.0573 -2.57 + 142.0524 C9H6N2+ 1 142.0525 -1.14 + 143.0606 C9H7N2+ 1 143.0604 1.31 + 146.0113 C4H5ClN3O+ 1 146.0116 -1.73 + 149.015 C9H6Cl+ 1 149.0153 -1.83 + 150.0102 C8H5ClN+ 1 150.0105 -1.8 + 158.06 C10H8NO+ 1 158.06 -0.31 + 158.0712 C9H8N3+ 1 158.0713 -0.43 + 159.0552 C9H7N2O+ 1 159.0553 -0.78 + 159.0785 C9H9N3+ 1 159.0791 -3.69 + 160.0629 C9H8N2O+ 1 160.0631 -1.63 + 166.0051 C8H5ClNO+ 1 166.0054 -1.81 + 169.0397 C10H5N2O+ 2 169.0396 0.11 + 176.0261 C10H7ClN+ 1 176.0262 -0.17 + 177.021 C9H6ClN2+ 1 177.0214 -2.31 + 178.0047 C9H5ClNO+ 1 178.0054 -3.98 + 186.0659 C10H8N3O+ 1 186.0662 -1.56 + 193.0285 C10H8ClNO+ 1 193.0289 -1.79 + 195.0318 C9H8ClN2O+ 1 195.032 -0.81 + 205.0156 C10H6ClN2O+ 1 205.0163 -3.38 + 222.0425 C10H9ClN3O+ 1 222.0429 -1.69 +PK$NUM_PEAK: 57 +PK$PEAK: m/z int. rel.int. + 63.9946 17840.3 24 + 65.0383 169860.6 233 + 66.021 3839.3 5 + 67.0288 7120 9 + 73.9791 3923.7 5 + 75.9946 19393.3 26 + 77.0384 318076.8 436 + 83.0238 20478.8 28 + 87.9947 72099.2 99 + 92.0493 727429.4 999 + 93.0571 64673.5 88 + 94.0649 158434.5 217 + 95.0489 66617.9 91 + 100.9899 85957.2 118 + 101.974 15311.4 21 + 102.0466 1785.5 2 + 103.0541 5880.6 8 + 104.0493 555292.1 762 + 105.0445 170834.9 234 + 106.0648 2102 2 + 115.054 5063.4 6 + 116.0492 6334.7 8 + 116.9974 14440.2 19 + 117.0569 4028.5 5 + 119.0006 5309.3 7 + 119.0601 17948.8 24 + 120.0442 7047.8 9 + 125.0152 5205.5 7 + 128.9848 174415.1 239 + 130.0648 39539 54 + 131.0601 20168.2 27 + 132.0441 18106.3 24 + 132.0679 6928.7 9 + 133.0519 1914.1 2 + 140.0258 5327.8 7 + 140.0492 6135 8 + 141.0569 8664.5 11 + 142.0524 7633.2 10 + 143.0606 2950.9 4 + 146.0113 163168 224 + 149.015 24549.4 33 + 150.0102 35095.9 48 + 158.06 8692.2 11 + 158.0712 4060.8 5 + 159.0552 15377.3 21 + 159.0785 5040.1 6 + 160.0629 5339.6 7 + 166.0051 2596.1 3 + 169.0397 3819.4 5 + 176.0261 7314.3 10 + 177.021 7218.7 9 + 178.0047 5156.6 7 + 186.0659 20082.1 27 + 193.0285 56069.7 77 + 195.0318 6541 8 + 205.0156 6886.7 9 + 222.0425 237794.8 326 +// diff --git a/UFZ/MSBNK-UFZ-WANA014825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA014825AF82PH.txt new file mode 100644 index 00000000000..59b95e7d9f3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA014825AF82PH.txt @@ -0,0 +1,156 @@ +ACCESSION: MSBNK-UFZ-WANA014825AF82PH +RECORD_TITLE: Chloridazon; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Chloridazon +CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H8ClN3O +CH$EXACT_MASS: 221.035589556 +CH$SMILES: NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 +CH$LINK: CAS 1698-60-8 +CH$LINK: CHEBI 81838 +CH$LINK: KEGG C18570 +CH$LINK: PUBCHEM CID:15546 +CH$LINK: INCHIKEY WYKYKTKDBLFHCY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14790 +CH$LINK: COMPTOX DTXSID3034872 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.338 min +MS$FOCUSED_ION: BASE_PEAK 222.0432 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0429 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10095282 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f96-9700000000-d4c460eadf5e59a4cb4d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9946 C4O+ 2 63.9944 3.19 + 65.0383 C5H5+ 1 65.0386 -4.2 + 66.0209 C3H2N2+ 1 66.0212 -4.57 + 67.0288 C3H3N2+ 1 67.0291 -4.21 + 73.979 C2HClN+ 1 73.9792 -2.97 + 75.9947 C2H3ClN+ 2 75.9949 -2.42 + 77.0384 C6H5+ 1 77.0386 -2.49 + 83.0238 C3H3N2O+ 1 83.024 -2.59 + 87.9947 C3H3ClN+ 2 87.9949 -1.49 + 92.0493 C6H6N+ 1 92.0495 -1.45 + 93.0571 C6H7N+ 1 93.0573 -1.94 + 94.065 C6H8N+ 1 94.0651 -1.68 + 95.049 C6H7O+ 1 95.0491 -1.77 + 100.9899 C3H2ClN2+ 1 100.9901 -1.61 + 101.974 C3HClNO+ 1 101.9741 -1.32 + 102.0464 C8H6+ 1 102.0464 -0.15 + 103.0542 C8H7+ 1 103.0542 -0.67 + 104.0493 C7H6N+ 1 104.0495 -1.44 + 105.0445 C6H5N2+ 1 105.0447 -1.99 + 115.054 C9H7+ 1 115.0542 -2.26 + 116.0494 C8H6N+ 1 116.0495 -0.9 + 116.9974 C4H4ClNO+ 1 116.9976 -1.6 + 117.0572 C8H7N+ 1 117.0573 -1.09 + 119.0004 C3H4ClN2O+ 1 119.0007 -2.46 + 119.0602 C7H7N2+ 1 119.0604 -1.37 + 120.0442 C7H6NO+ 1 120.0444 -1.25 + 125.0152 C7H6Cl+ 1 125.0153 -0.28 + 128.9848 C4H2ClN2O+ 1 128.985 -1.46 + 130.0649 C9H8N+ 1 130.0651 -1.59 + 131.0602 C8H7N2+ 1 131.0604 -1.43 + 132.0442 C8H6NO+ 2 132.0444 -1.14 + 132.0678 C8H8N2+ 1 132.0682 -2.69 + 133.0519 C8H7NO+ 1 133.0522 -2.28 + 140.0258 C10H4O+ 2 140.0257 1.06 + 140.0493 C10H6N+ 1 140.0495 -1.38 + 141.0443 C9H5N2+ 1 141.0447 -3.2 + 141.057 C10H7N+ 1 141.0573 -2.14 + 142.0524 C9H6N2+ 1 142.0525 -1.36 + 143.0604 C9H7N2+ 1 143.0604 -0.07 + 146.0113 C4H5ClN3O+ 1 146.0116 -1.52 + 149.0151 C9H6Cl+ 1 149.0153 -1.21 + 150.0103 C8H5ClN+ 1 150.0105 -1.39 + 158.0599 C10H8NO+ 1 158.06 -1.09 + 158.0711 C9H8N3+ 1 158.0713 -0.81 + 159.055 C9H7N2O+ 1 159.0553 -2.12 + 159.0785 C9H9N3+ 1 159.0791 -4.07 + 160.0632 C9H8N2O+ 1 160.0631 0.47 + 169.0391 C10H5N2O+ 1 169.0396 -2.96 + 176.0261 C10H7ClN+ 1 176.0262 -0.17 + 177.021 C9H6ClN2+ 1 177.0214 -2.14 + 186.0656 C10H8N3O+ 1 186.0662 -3.04 + 193.0285 C10H8ClNO+ 1 193.0289 -1.79 + 195.0316 C9H8ClN2O+ 1 195.032 -1.9 + 205.0163 C10H6ClN2O+ 1 205.0163 -0.11 + 222.0425 C10H9ClN3O+ 1 222.0429 -1.55 +PK$NUM_PEAK: 55 +PK$PEAK: m/z int. rel.int. + 63.9946 15734.5 30 + 65.0383 222723.5 433 + 66.0209 7654.6 14 + 67.0288 5202.7 10 + 73.979 7469.7 14 + 75.9947 18779.3 36 + 77.0384 326566.5 636 + 83.0238 13025.8 25 + 87.9947 77342.6 150 + 92.0493 512738.2 999 + 93.0571 64526.7 125 + 94.065 100472.7 195 + 95.049 71280.3 138 + 100.9899 104398.5 203 + 101.974 15552.3 30 + 102.0464 3966.4 7 + 103.0542 6427 12 + 104.0493 292399.8 569 + 105.0445 183915.2 358 + 115.054 4142.3 8 + 116.0494 3865.1 7 + 116.9974 16439.5 32 + 117.0572 3978.4 7 + 119.0004 2438.4 4 + 119.0602 12099.7 23 + 120.0442 3838.4 7 + 125.0152 3471.4 6 + 128.9848 108520.7 211 + 130.0649 38199.5 74 + 131.0602 14546.8 28 + 132.0442 16742.8 32 + 132.0678 5949 11 + 133.0519 2192.9 4 + 140.0258 5058.9 9 + 140.0493 6116.2 11 + 141.0443 2415.2 4 + 141.057 11887.4 23 + 142.0524 7025.5 13 + 143.0604 1991.3 3 + 146.0113 137097 267 + 149.0151 20735.4 40 + 150.0103 28665.8 55 + 158.0599 6108.8 11 + 158.0711 2778.4 5 + 159.055 9375.1 18 + 159.0785 2930.2 5 + 160.0632 2865.9 5 + 169.0391 2711 5 + 176.0261 4663.6 9 + 177.021 3794.4 7 + 186.0656 5989 11 + 193.0285 24270.8 47 + 195.0316 1787.8 3 + 205.0163 2864 5 + 222.0425 54571.2 106 +// diff --git a/UFZ/MSBNK-UFZ-WANA014901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA014901AD6CPH.txt new file mode 100644 index 00000000000..be7e97ebfb5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA014901AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA014901AD6CPH +RECORD_TITLE: Spiroxamine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Spiroxamine +CH$NAME: N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H35NO2 +CH$EXACT_MASS: 297.26677936 +CH$SMILES: CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1 +CH$IUPAC: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 +CH$LINK: CAS 118134-30-8 +CH$LINK: CHEBI 9242 +CH$LINK: KEGG C11124 +CH$LINK: PUBCHEM CID:86160 +CH$LINK: INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77719 +CH$LINK: COMPTOX DTXSID1034212 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.395 min +MS$FOCUSED_ION: BASE_PEAK 298.2748 +MS$FOCUSED_ION: PRECURSOR_M/Z 298.2741 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 67490320 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0090000000-37411df07e306415e58a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 144.1379 C8H18NO+ 1 144.1383 -2.55 + 298.2738 C18H36NO2+ 1 298.2741 -0.73 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 144.1379 113772.1 6 + 298.2738 17125978 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA014903B085PH.txt b/UFZ/MSBNK-UFZ-WANA014903B085PH.txt new file mode 100644 index 00000000000..c8b6eb7395d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA014903B085PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA014903B085PH +RECORD_TITLE: Spiroxamine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Spiroxamine +CH$NAME: N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H35NO2 +CH$EXACT_MASS: 297.26677936 +CH$SMILES: CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1 +CH$IUPAC: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 +CH$LINK: CAS 118134-30-8 +CH$LINK: CHEBI 9242 +CH$LINK: KEGG C11124 +CH$LINK: PUBCHEM CID:86160 +CH$LINK: INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77719 +CH$LINK: COMPTOX DTXSID1034212 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.395 min +MS$FOCUSED_ION: BASE_PEAK 298.2748 +MS$FOCUSED_ION: PRECURSOR_M/Z 298.2741 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 67490320 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0090000000-3388e3458c4130feb5a2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 100.1119 C6H14N+ 1 100.1121 -1.49 + 144.1382 C8H18NO+ 1 144.1383 -0.97 + 298.2737 C18H36NO2+ 1 298.2741 -1.24 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 100.1119 59378.6 4 + 144.1382 1499033.5 104 + 298.2737 14279520 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA014905070APH.txt b/UFZ/MSBNK-UFZ-WANA014905070APH.txt new file mode 100644 index 00000000000..913db951d5d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA014905070APH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA014905070APH +RECORD_TITLE: Spiroxamine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Spiroxamine +CH$NAME: N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H35NO2 +CH$EXACT_MASS: 297.26677936 +CH$SMILES: CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1 +CH$IUPAC: InChI=1S/C18H35NO2/c1-6-12-19(7-2)13-16-14-20-18(21-16)10-8-15(9-11-18)17(3,4)5/h15-16H,6-14H2,1-5H3 +CH$LINK: CAS 118134-30-8 +CH$LINK: CHEBI 9242 +CH$LINK: KEGG C11124 +CH$LINK: PUBCHEM CID:86160 +CH$LINK: INCHIKEY PUYXTUJWRLOUCW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77719 +CH$LINK: COMPTOX DTXSID1034212 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.395 min +MS$FOCUSED_ION: BASE_PEAK 298.2748 +MS$FOCUSED_ION: PRECURSOR_M/Z 298.2741 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 67490320 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0007-0970000000-2bce4a6753b1eb2c8530 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0806 C4H10N+ 1 72.0808 -2.91 + 100.112 C6H14N+ 1 100.1121 -0.5 + 144.1382 C8H18NO+ 1 144.1383 -0.33 + 298.2739 C18H36NO2+ 1 298.2741 -0.52 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 72.0806 14597.3 2 + 100.112 435960 81 + 144.1382 5355613 999 + 298.2739 5065996 944 +// diff --git a/UFZ/MSBNK-UFZ-WANA015301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA015301AD6CPH.txt new file mode 100644 index 00000000000..6931736418f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA015301AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA015301AD6CPH +RECORD_TITLE: Pyrazophos; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pyrazophos +CH$NAME: ethyl 2-diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H20N3O5PS +CH$EXACT_MASS: 373.08612837 +CH$SMILES: CCOC(=O)C1=CN2N=C(OP(=S)(OCC)OCC)C=C2N=C1C +CH$IUPAC: InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3 +CH$LINK: CAS 13457-18-6 +CH$LINK: CHEBI 81942 +CH$LINK: KEGG C18761 +CH$LINK: PUBCHEM CID:26033 +CH$LINK: INCHIKEY JOOMJVFZQRQWKR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 24247 +CH$LINK: COMPTOX DTXSID7042352 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.746 min +MS$FOCUSED_ION: BASE_PEAK 374.0946 +MS$FOCUSED_ION: PRECURSOR_M/Z 374.0934 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22191504 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0009000000-5410b31b9a4e574bf204 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 374.0932 C14H21N3O5PS+ 1 374.0934 -0.51 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 374.0932 2120668.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA015303B085PH.txt b/UFZ/MSBNK-UFZ-WANA015303B085PH.txt new file mode 100644 index 00000000000..fd5cb275994 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA015303B085PH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA015303B085PH +RECORD_TITLE: Pyrazophos; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pyrazophos +CH$NAME: ethyl 2-diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H20N3O5PS +CH$EXACT_MASS: 373.08612837 +CH$SMILES: CCOC(=O)C1=CN2N=C(OP(=S)(OCC)OCC)C=C2N=C1C +CH$IUPAC: InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3 +CH$LINK: CAS 13457-18-6 +CH$LINK: CHEBI 81942 +CH$LINK: KEGG C18761 +CH$LINK: PUBCHEM CID:26033 +CH$LINK: INCHIKEY JOOMJVFZQRQWKR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 24247 +CH$LINK: COMPTOX DTXSID7042352 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.746 min +MS$FOCUSED_ION: BASE_PEAK 374.0946 +MS$FOCUSED_ION: PRECURSOR_M/Z 374.0934 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22191504 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0019000000-3a227c496e4c55adba8d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 170.0165 C4H11O3PS+ 1 170.0161 2.57 + 194.0558 C8H8N3O3+ 1 194.056 -1.03 + 205.0843 C10H11N3O2+ 2 205.0846 -1.22 + 222.0873 C10H12N3O3+ 1 222.0873 0.06 + 223.0905 C7H18N3OPS+ 2 223.0903 0.91 + 236.0485 C10H10N3O2S+ 1 236.0488 -1.46 + 238.0644 C10H12N3O2S+ 2 238.0645 -0.42 + 318.0312 C10H13N3O5PS+ 2 318.0308 1.26 + 346.0621 C12H17N3O5PS+ 1 346.0621 -0.12 + 374.0932 C14H21N3O5PS+ 1 374.0934 -0.59 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 170.0165 2497.7 1 + 194.0558 3742.2 2 + 205.0843 5539.5 4 + 222.0873 236616.4 176 + 223.0905 12019.2 8 + 236.0485 6489.5 4 + 238.0644 47376.4 35 + 318.0312 6370.4 4 + 346.0621 104316.6 77 + 374.0932 1340553 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA015305070APH.txt b/UFZ/MSBNK-UFZ-WANA015305070APH.txt new file mode 100644 index 00000000000..e472d26478c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA015305070APH.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-UFZ-WANA015305070APH +RECORD_TITLE: Pyrazophos; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pyrazophos +CH$NAME: ethyl 2-diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H20N3O5PS +CH$EXACT_MASS: 373.08612837 +CH$SMILES: CCOC(=O)C1=CN2N=C(OP(=S)(OCC)OCC)C=C2N=C1C +CH$IUPAC: InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3 +CH$LINK: CAS 13457-18-6 +CH$LINK: CHEBI 81942 +CH$LINK: KEGG C18761 +CH$LINK: PUBCHEM CID:26033 +CH$LINK: INCHIKEY JOOMJVFZQRQWKR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 24247 +CH$LINK: COMPTOX DTXSID7042352 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.746 min +MS$FOCUSED_ION: BASE_PEAK 374.0946 +MS$FOCUSED_ION: PRECURSOR_M/Z 374.0934 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22191504 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0093000000-c77207d77854a74b9652 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.9536 H3O3PS+ 1 113.9535 1.09 + 170.0162 C4H11O3PS+ 2 170.0161 0.41 + 176.0457 C8H6N3O2+ 2 176.0455 1.27 + 183.0229 C3H10N3O2PS+ 3 183.0226 1.47 + 192.0227 C8H6N3OS+ 1 192.0226 0.59 + 194.0562 C8H8N3O3+ 1 194.056 0.85 + 205.0848 C10H11N3O2+ 3 205.0846 0.86 + 210.0332 C8H8N3O2S+ 2 210.0332 -0.03 + 211.0537 C5H14N3O2PS+ 3 211.0539 -0.71 + 222.0874 C10H12N3O3+ 1 222.0873 0.54 + 223.0906 C7H18N3OPS+ 3 223.0903 1.45 + 236.049 C10H10N3O2S+ 3 236.0488 0.8 + 238.0646 C10H12N3O2S+ 2 238.0645 0.35 + 239.0683 C13H9N3O2+ 1 239.0689 -2.46 + 266.0962 C12H16N3O2S+ 3 266.0958 1.45 + 271.989 C8H7N3O4PS+ 3 271.9889 0.36 + 300.0206 C10H11N3O4PS+ 3 300.0202 1.1 + 318.0309 C10H13N3O5PS+ 2 318.0308 0.4 + 328.0521 C12H15N3O4PS+ 2 328.0515 1.83 + 346.0622 C12H17N3O5PS+ 1 346.0621 0.23 + 374.0934 C14H21N3O5PS+ 1 374.0934 -0.02 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 113.9536 13020.4 15 + 170.0162 24188.7 28 + 176.0457 3331.6 3 + 183.0229 1986.7 2 + 192.0227 4376.8 5 + 194.0562 36346.4 42 + 205.0848 35525.3 41 + 210.0332 19937.8 23 + 211.0537 33184.6 38 + 222.0874 858337.9 999 + 223.0906 30715.7 35 + 236.049 48567 56 + 238.0646 228447.5 265 + 239.0683 7954.7 9 + 266.0962 7543.9 8 + 271.989 1655.6 1 + 300.0206 16594.2 19 + 318.0309 26409.1 30 + 328.0521 10884.4 12 + 346.0622 116634 135 + 374.0934 266811.3 310 +// diff --git a/UFZ/MSBNK-UFZ-WANA0153213166PH.txt b/UFZ/MSBNK-UFZ-WANA0153213166PH.txt new file mode 100644 index 00000000000..73d0a41fc98 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0153213166PH.txt @@ -0,0 +1,152 @@ +ACCESSION: MSBNK-UFZ-WANA0153213166PH +RECORD_TITLE: Pyrazophos; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pyrazophos +CH$NAME: ethyl 2-diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H20N3O5PS +CH$EXACT_MASS: 373.08612837 +CH$SMILES: CCOC(=O)C1=CN2N=C(OP(=S)(OCC)OCC)C=C2N=C1C +CH$IUPAC: InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3 +CH$LINK: CAS 13457-18-6 +CH$LINK: CHEBI 81942 +CH$LINK: KEGG C18761 +CH$LINK: PUBCHEM CID:26033 +CH$LINK: INCHIKEY JOOMJVFZQRQWKR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 24247 +CH$LINK: COMPTOX DTXSID7042352 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.777 min +MS$FOCUSED_ION: BASE_PEAK 374.0945 +MS$FOCUSED_ION: PRECURSOR_M/Z 374.0934 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10574441 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-002f-0900000000-202a882c6693227a9940 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.9786 H2O2P+ 1 64.9787 -2.08 + 66.0337 C4H4N+ 1 66.0338 -1.49 + 92.0494 C6H6N+ 2 92.0495 -0.63 + 93.01 C2H6O2P+ 1 93.01 0.51 + 93.0448 C5H5N2+ 2 93.0447 0.96 + 94.0288 C5H4NO+ 2 94.0287 0.19 + 96.9508 H2O2PS+ 1 96.9508 0.52 + 97.9586 H3O2PS+ 1 97.9586 -0.35 + 98.9664 H4O2PS+ 1 98.9664 0.26 + 98.9844 H4O4P+ 1 98.9842 1.91 + 99.0553 C4H7N2O+ 2 99.0553 0.09 + 109.0399 CH8N3OP+ 2 109.0399 -0.85 + 110.0235 C5H4NO2+ 2 110.0237 -1.85 + 110.9664 CH4O2PS+ 1 110.9664 -0.49 + 113.9536 H3O3PS+ 1 113.9535 0.82 + 114.9614 H4O3PS+ 1 114.9613 0.56 + 120.0557 C6H6N3+ 2 120.0556 0.82 + 121.0397 C6H5N2O+ 2 121.0396 0.11 + 122.0722 H14N2O3S+ 2 122.072 1.65 + 123.0552 C2H10N3OP+ 2 123.0556 -3.35 + 131.0479 C7H5N3+ 2 131.0478 1.15 + 133.0399 C3H8N3OP+ 3 133.0399 -0.35 + 133.0635 C7H7N3+ 2 133.0634 0.57 + 134.0475 C7H6N2O+ 2 134.0475 -0.07 + 139.0503 C6H7N2O2+ 3 139.0502 0.53 + 142.9929 C2H8O3PS+ 1 142.9926 1.94 + 148.0507 C7H6N3O+ 2 148.0505 0.82 + 149.0347 C7H5N2O2+ 3 149.0346 0.96 + 149.0571 C2H14O5P+ 1 149.0573 -1.31 + 150.0662 C7H8N3O+ 2 150.0662 -0.21 + 159.0429 C8H5N3O+ 2 159.0427 1.06 + 164.0281 C7H6N3S+ 1 164.0277 2.66 + 165.0119 C3H8N3OPS+ 2 165.012 -0.58 + 166.0613 C7H8N3O2+ 2 166.0611 1.1 + 167.0643 C4H14N3PS+ 2 167.0641 1.49 + 175.0379 C8H5N3O2+ 2 175.0376 1.5 + 176.0457 C8H6N3O2+ 2 176.0455 1.23 + 177.0296 C8H5N2O3+ 2 177.0295 0.74 + 177.0534 C8H7N3O2+ 2 177.0533 0.53 + 181.0068 C3H8N3O2PS+ 3 181.0069 -0.7 + 183.0224 C7H7N2O2S+ 3 183.0223 0.85 + 192.023 C8H6N3OS+ 2 192.0226 2.08 + 194.0561 C8H8N3O3+ 1 194.056 0.68 + 195.0591 C5H14N3OPS+ 2 195.059 0.85 + 205.0848 C10H11N3O2+ 3 205.0846 0.97 + 208.0176 C8H6N3O2S+ 2 208.0175 0.6 + 209.0377 C5H12N3O2PS+ 2 209.0382 -2.35 + 210.0332 C8H8N3O2S+ 2 210.0332 0.32 + 222.0874 C10H12N3O3+ 1 222.0873 0.5 + 236.0495 C14H9N2P+ 4 236.0498 -1.05 + 238.0644 C10H12N3O2S+ 2 238.0645 -0.13 + 253.9787 C8H5N3O3PS+ 3 253.9784 1.31 + 271.9889 C8H7N3O4PS+ 2 271.9889 -0.15 +PK$NUM_PEAK: 53 +PK$PEAK: m/z int. rel.int. + 64.9786 64694.6 46 + 66.0337 3131.6 2 + 92.0494 4282.8 3 + 93.01 24378.1 17 + 93.0448 6943.6 4 + 94.0288 6503.2 4 + 96.9508 164947.2 117 + 97.9586 2192.5 1 + 98.9664 3866.9 2 + 98.9844 5950.9 4 + 99.0553 3532.5 2 + 109.0399 3482.4 2 + 110.0235 2178.8 1 + 110.9664 3829.8 2 + 113.9536 127414.8 90 + 114.9614 219956.5 157 + 120.0557 13968.2 9 + 121.0397 5488.2 3 + 122.0722 2828.4 2 + 123.0552 2736.6 1 + 131.0479 2776.3 1 + 133.0399 3164.3 2 + 133.0635 3514.4 2 + 134.0475 2644.3 1 + 139.0503 28713.6 20 + 142.9929 10811.9 7 + 148.0507 141988.3 101 + 149.0347 22430.1 16 + 149.0571 3927.1 2 + 150.0662 13837.8 9 + 159.0429 42034.4 30 + 164.0281 2970.5 2 + 165.0119 16821.3 12 + 166.0613 91626.5 65 + 167.0643 3184.5 2 + 175.0379 3594 2 + 176.0457 700368.6 500 + 177.0296 60922.7 43 + 177.0534 243635.8 173 + 181.0068 54782 39 + 183.0224 157857.7 112 + 192.023 19674.3 14 + 194.0561 1399119.1 999 + 195.0591 32978.6 23 + 205.0848 48374.9 34 + 208.0176 21882.7 15 + 209.0377 8325.8 5 + 210.0332 44757.6 31 + 222.0874 99538.8 71 + 236.0495 3619 2 + 238.0644 5287.7 3 + 253.9787 12833.6 9 + 271.9889 14334.9 10 +// diff --git a/UFZ/MSBNK-UFZ-WANA0153237762PH.txt b/UFZ/MSBNK-UFZ-WANA0153237762PH.txt new file mode 100644 index 00000000000..7e4d19aa488 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0153237762PH.txt @@ -0,0 +1,168 @@ +ACCESSION: MSBNK-UFZ-WANA0153237762PH +RECORD_TITLE: Pyrazophos; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pyrazophos +CH$NAME: ethyl 2-diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H20N3O5PS +CH$EXACT_MASS: 373.08612837 +CH$SMILES: CCOC(=O)C1=CN2N=C(OP(=S)(OCC)OCC)C=C2N=C1C +CH$IUPAC: InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3 +CH$LINK: CAS 13457-18-6 +CH$LINK: CHEBI 81942 +CH$LINK: KEGG C18761 +CH$LINK: PUBCHEM CID:26033 +CH$LINK: INCHIKEY JOOMJVFZQRQWKR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 24247 +CH$LINK: COMPTOX DTXSID7042352 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.777 min +MS$FOCUSED_ION: BASE_PEAK 374.0945 +MS$FOCUSED_ION: PRECURSOR_M/Z 374.0934 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10574441 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004m-1900000000-9747700d536bbd50397c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.9786 H2O2P+ 1 64.9787 -1.84 + 66.0337 C4H4N+ 1 66.0338 -1.95 + 68.013 C3H2NO+ 1 68.0131 -1.43 + 68.0494 C4H6N+ 1 68.0495 -1.78 + 78.0336 C5H4N+ 1 78.0338 -2.5 + 80.0128 C4H2NO+ 1 80.0131 -3.15 + 80.9734 H2O3P+ 1 80.9736 -2.27 + 82.0289 C4H4NO+ 2 82.0287 1.52 + 92.0496 C6H6N+ 2 92.0495 1.03 + 93.0101 C2H6O2P+ 1 93.01 1.25 + 93.0448 C5H5N2+ 2 93.0447 0.55 + 94.0288 C5H4NO+ 2 94.0287 0.76 + 95.0606 CH10N3P+ 2 95.0607 -1.3 + 96.9508 H2O2PS+ 1 96.9508 0.6 + 97.9589 H3O2PS+ 1 97.9586 3.54 + 98.9663 H4O2PS+ 1 98.9664 -0.97 + 98.9843 H4O4P+ 1 98.9842 1.52 + 99.0553 C4H7N2O+ 2 99.0553 -0.37 + 105.0449 C2H8N3P+ 3 105.045 -1.31 + 106.0288 C6H4NO+ 2 106.0287 0.39 + 110.0237 C5H4NO2+ 2 110.0237 0.1 + 110.0352 C4H4N3O+ 1 110.0349 2.84 + 110.9663 CH4O2PS+ 1 110.9664 -1.45 + 112.0393 C5H6NO2+ 2 112.0393 -0.17 + 113.9536 H3O3PS+ 1 113.9535 0.69 + 114.9614 H4O3PS+ 1 114.9613 0.56 + 120.0557 C6H6N3+ 1 120.0556 0.51 + 121.0396 C6H5N2O+ 2 121.0396 -0.08 + 123.0559 C2H10N3OP+ 2 123.0556 2.72 + 124.0506 C5H6N3O+ 1 124.0505 0.37 + 131.0477 C7H5N3+ 1 131.0478 -0.6 + 133.0635 C7H7N3+ 1 133.0634 0.11 + 134.0474 C7H6N2O+ 2 134.0475 -0.75 + 137.0475 C3H10N2O2P+ 3 137.0474 0.49 + 139.0503 C6H7N2O2+ 3 139.0502 0.64 + 142.9933 C2H8O3PS+ 1 142.9926 4.71 + 148.0507 C7H6N3O+ 2 148.0505 0.82 + 149.0347 C7H5N2O2+ 3 149.0346 0.75 + 149.0575 C2H14O5P+ 1 149.0573 1.05 + 150.0663 C7H8N3O+ 2 150.0662 0.8 + 159.0428 C8H5N3O+ 2 159.0427 0.78 + 160.0504 C8H6N3O+ 1 160.0505 -1.04 + 164.0279 C7H6N3S+ 1 164.0277 1.55 + 166.0613 C7H8N3O2+ 2 166.0611 1.01 + 167.0646 C4H14N3PS+ 2 167.0641 3.22 + 176.0457 C8H6N3O2+ 2 176.0455 1.14 + 177.0296 C8H5N2O3+ 2 177.0295 0.82 + 177.0534 C8H7N3O2+ 2 177.0533 0.45 + 183.0224 C7H7N2O2S+ 3 183.0223 0.68 + 192.023 C8H6N3OS+ 1 192.0226 1.93 + 194.0561 C8H8N3O3+ 1 194.056 0.6 + 195.0591 C5H14N3OPS+ 2 195.059 0.78 + 199.0166 C13HN3+ 3 199.0165 0.69 + 205.0849 C10H11N3O2+ 4 205.0846 1.64 + 208.0173 C8H6N3O2S+ 1 208.0175 -1.3 + 210.0332 C8H8N3O2S+ 2 210.0332 0.1 + 211.0537 C5H14N3O2PS+ 3 211.0539 -0.72 + 222.0876 C10H12N3O3+ 2 222.0873 1.32 + 240.0171 C8H7N3O4P+ 3 240.0169 0.87 + 253.979 C8H5N3O3PS+ 3 253.9784 2.45 + 256.0116 C12H4N2O5+ 3 256.0115 0.38 +PK$NUM_PEAK: 61 +PK$PEAK: m/z int. rel.int. + 64.9786 32113.8 72 + 66.0337 4260.2 9 + 68.013 2367.7 5 + 68.0494 1621.8 3 + 78.0336 3584.1 8 + 80.0128 2061.5 4 + 80.9734 1847.2 4 + 82.0289 3432.5 7 + 92.0496 5583.4 12 + 93.0101 6503.1 14 + 93.0448 13259 30 + 94.0288 12651.3 28 + 95.0606 4976.4 11 + 96.9508 99472.6 225 + 97.9589 2278.8 5 + 98.9663 1586.3 3 + 98.9843 6709.6 15 + 99.0553 4678.9 10 + 105.0449 5478.2 12 + 106.0288 3648.4 8 + 110.0237 2500.1 5 + 110.0352 1722.9 3 + 110.9663 1835.4 4 + 112.0393 2658.8 6 + 113.9536 50062 113 + 114.9614 127452.1 288 + 120.0557 28881.3 65 + 121.0396 12290.8 27 + 123.0559 1513.2 3 + 124.0506 1793.6 4 + 131.0477 3757.7 8 + 133.0635 4859.7 11 + 134.0474 3373.3 7 + 137.0475 2360.9 5 + 139.0503 34540.2 78 + 142.9933 2449.4 5 + 148.0507 157709.7 357 + 149.0347 21129.7 47 + 149.0575 4086.7 9 + 150.0663 10202.1 23 + 159.0428 30094.9 68 + 160.0504 2424.5 5 + 164.0279 2038.8 4 + 166.0613 71126.3 161 + 167.0646 1401.2 3 + 176.0457 383667.8 869 + 177.0296 38939.5 88 + 177.0534 115857.6 262 + 183.0224 69781.4 158 + 192.023 5243.1 11 + 194.0561 440790.2 999 + 195.0591 10875.1 24 + 199.0166 3504.7 7 + 205.0849 6735.7 15 + 208.0173 5366.2 12 + 210.0332 7672.5 17 + 211.0537 3369.9 7 + 222.0876 6573.8 14 + 240.0171 5752.7 13 + 253.979 1927.6 4 + 256.0116 3725.3 8 +// diff --git a/UFZ/MSBNK-UFZ-WANA015325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA015325AF82PH.txt new file mode 100644 index 00000000000..f622db0affe --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA015325AF82PH.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-UFZ-WANA015325AF82PH +RECORD_TITLE: Pyrazophos; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pyrazophos +CH$NAME: ethyl 2-diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H20N3O5PS +CH$EXACT_MASS: 373.08612837 +CH$SMILES: CCOC(=O)C1=CN2N=C(OP(=S)(OCC)OCC)C=C2N=C1C +CH$IUPAC: InChI=1S/C14H20N3O5PS/c1-5-19-14(18)11-9-17-12(15-10(11)4)8-13(16-17)22-23(24,20-6-2)21-7-3/h8-9H,5-7H2,1-4H3 +CH$LINK: CAS 13457-18-6 +CH$LINK: CHEBI 81942 +CH$LINK: KEGG C18761 +CH$LINK: PUBCHEM CID:26033 +CH$LINK: INCHIKEY JOOMJVFZQRQWKR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 24247 +CH$LINK: COMPTOX DTXSID7042352 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.777 min +MS$FOCUSED_ION: BASE_PEAK 374.0945 +MS$FOCUSED_ION: PRECURSOR_M/Z 374.0934 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10574441 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01oy-2900000000-4664b65a47186c86113c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.9787 H2O2P+ 1 64.9787 -0.08 + 66.0339 C4H4N+ 2 66.0338 0.94 + 68.0132 C3H2NO+ 1 68.0131 1.26 + 68.0495 C4H6N+ 2 68.0495 0.24 + 78.0339 C5H4N+ 2 78.0338 0.93 + 80.0132 C4H2NO+ 2 80.0131 1.43 + 80.9738 H2O3P+ 1 80.9736 2.07 + 82.0289 C4H4NO+ 2 82.0287 1.61 + 95.0607 CH10N3P+ 2 95.0607 -0.26 + 96.951 H2O2PS+ 1 96.9508 2.49 + 98.9844 H4O4P+ 1 98.9842 2.37 + 105.0451 C2H8N3P+ 3 105.045 0.43 + 106.0288 C6H4NO+ 2 106.0287 0.67 + 109.0399 CH8N3OP+ 2 109.0399 -0.5 + 110.0352 C4H4N3O+ 1 110.0349 3.19 + 112.0394 C5H6NO2+ 2 112.0393 1.26 + 113.9538 H3O3PS+ 1 113.9535 2.76 + 114.9616 H4O3PS+ 1 114.9613 2.35 + 120.0559 C6H6N3+ 2 120.0556 2.28 + 122.0716 H14N2O3S+ 2 122.072 -2.6 + 124.0507 C5H6N3O+ 1 124.0505 1.29 + 131.0483 C7H5N3+ 2 131.0478 3.6 + 133.0399 C3H8N3OP+ 3 133.0399 -0.69 + 133.064 C7H7N3+ 2 133.0634 4.24 + 137.0474 C3H10N2O2P+ 3 137.0474 0.04 + 160.0508 C8H6N3O+ 2 160.0505 1.44 + 165.0122 C3H8N3OPS+ 2 165.012 1.36 + 175.0378 C8H5N3O2+ 2 175.0376 0.97 + 177.0537 C2H13N2O5S+ 2 177.054 -1.73 + 181.007 C3H8N3O2PS+ 3 181.0069 0.39 + 183.0227 C3H10N3O2PS+ 3 183.0226 0.82 + 192.023 C8H6N3OS+ 2 192.0226 2.08 + 194.0565 C8H8N3O3+ 2 194.056 2.25 + 199.0165 C13HN3+ 3 199.0165 0.08 + 205.085 C4H17N2O5S+ 4 205.0853 -1.44 + 240.0167 C8H7N3O4P+ 3 240.0169 -0.53 + 256.0114 C12H4N2O5+ 3 256.0115 -0.21 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 64.9787 21896.2 147 + 66.0339 5722.7 38 + 68.0132 5159.5 34 + 68.0495 1492.1 10 + 78.0339 5172.8 34 + 80.0132 3807.2 25 + 80.9738 2659.2 17 + 82.0289 4296.2 29 + 95.0607 5963.3 40 + 96.951 74641.5 504 + 98.9844 9009.5 60 + 105.0451 5007.6 33 + 106.0288 1815.1 12 + 109.0399 3826.9 25 + 110.0352 2361.2 15 + 112.0394 2128.8 14 + 113.9538 26058.5 176 + 114.9616 88941.8 600 + 120.0559 39800.8 268 + 122.0716 3764.5 25 + 124.0507 1052.4 7 + 131.0483 4102.4 27 + 133.0399 3169.9 21 + 133.064 3039.9 20 + 137.0474 2957.5 19 + 160.0508 2144.1 14 + 165.0122 14145.3 95 + 175.0378 2369.3 16 + 177.0537 59975.3 405 + 181.007 19199.5 129 + 183.0227 32093.5 216 + 192.023 992.2 6 + 194.0565 147896.9 999 + 199.0165 1737.8 11 + 205.085 1324.4 8 + 240.0167 3535.6 23 + 256.0114 1138.6 7 +// diff --git a/UFZ/MSBNK-UFZ-WANA0154213166PH.txt b/UFZ/MSBNK-UFZ-WANA0154213166PH.txt new file mode 100644 index 00000000000..7cce6660485 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0154213166PH.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-UFZ-WANA0154213166PH +RECORD_TITLE: Simetryn; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Simetryn +CH$NAME: 2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H15N5S +CH$EXACT_MASS: 213.10481648 +CH$SMILES: CCNC1=NC(SC)=NC(NCC)=N1 +CH$IUPAC: InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) +CH$LINK: CAS 1014-70-6 +CH$LINK: CHEBI 34976 +CH$LINK: KEGG C14457 +CH$LINK: PUBCHEM CID:13905 +CH$LINK: INCHIKEY MGLWZSOBALDPEK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13303 +CH$LINK: COMPTOX DTXSID8037596 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.428 min +MS$FOCUSED_ION: BASE_PEAK 214.1129 +MS$FOCUSED_ION: PRECURSOR_M/Z 214.1121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 58471696 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00xs-9810000000-e746e2af68b97fa5ae70 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0242 C2H2N3+ 1 68.0243 -1.36 + 71.0603 C3H7N2+ 1 71.0604 -0.98 + 74.0059 C2H4NS+ 1 74.0059 -0.57 + 75.0264 C3H7S+ 1 75.0263 1.36 + 85.051 C2H5N4+ 1 85.0509 1.21 + 91.0325 C2H7N2S+ 1 91.0324 0.26 + 96.0557 C4H6N3+ 1 96.0556 0.77 + 102.0373 C4H8NS+ 1 102.0372 1.01 + 110.0462 C3H4N5+ 1 110.0461 0.53 + 113.0823 C4H9N4+ 1 113.0822 0.78 + 116.0278 C3H6N3S+ 1 116.0277 0.54 + 119.0636 C4H11N2S+ 1 119.0637 -1.55 + 124.087 C6H10N3+ 1 124.0869 0.67 + 138.0775 C5H8N5+ 1 138.0774 0.26 + 141.1136 C6H13N4+ 1 141.1135 0.64 + 144.0591 C5H10N3S+ 1 144.059 0.69 + 158.0495 C4H8N5S+ 1 158.0495 0.19 + 166.1089 C7H12N5+ 1 166.1087 1.03 + 186.0809 C6H12N5S+ 1 186.0808 0.72 + 214.1123 C8H16N5S+ 1 214.1121 0.86 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 68.0242 3542121.5 442 + 71.0603 4536493.5 566 + 74.0059 644561.7 80 + 75.0264 32675.9 4 + 85.051 32016.6 4 + 91.0325 206226.5 25 + 96.0557 7995548 999 + 102.0373 249405.2 31 + 110.0462 27273.3 3 + 113.0823 224201.2 28 + 116.0278 2593732 324 + 119.0636 42616.8 5 + 124.087 6826090.5 852 + 138.0775 324954 40 + 141.1136 87084.1 10 + 144.0591 4071541.8 508 + 158.0495 68171.4 8 + 166.1089 1334677.2 166 + 186.0809 590910.2 73 + 214.1123 2176469 271 +// diff --git a/UFZ/MSBNK-UFZ-WANA0154237762PH.txt b/UFZ/MSBNK-UFZ-WANA0154237762PH.txt new file mode 100644 index 00000000000..955fd5878db --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0154237762PH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA0154237762PH +RECORD_TITLE: Simetryn; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Simetryn +CH$NAME: 2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H15N5S +CH$EXACT_MASS: 213.10481648 +CH$SMILES: CCNC1=NC(SC)=NC(NCC)=N1 +CH$IUPAC: InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) +CH$LINK: CAS 1014-70-6 +CH$LINK: CHEBI 34976 +CH$LINK: KEGG C14457 +CH$LINK: PUBCHEM CID:13905 +CH$LINK: INCHIKEY MGLWZSOBALDPEK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13303 +CH$LINK: COMPTOX DTXSID8037596 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.428 min +MS$FOCUSED_ION: BASE_PEAK 214.1129 +MS$FOCUSED_ION: PRECURSOR_M/Z 214.1121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 58471696 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00xs-9400000000-2661daf39b30df95dd31 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0242 C2H2N3+ 1 68.0243 -1.47 + 71.0603 C3H7N2+ 1 71.0604 -1.09 + 74.0058 C2H4NS+ 1 74.0059 -0.98 + 85.0509 C2H5N4+ 1 85.0509 0.13 + 91.0325 C2H7N2S+ 1 91.0324 1.02 + 96.0557 C4H6N3+ 1 96.0556 0.69 + 102.0372 C4H8NS+ 1 102.0372 0.49 + 110.0463 C3H4N5+ 1 110.0461 1.78 + 113.0823 C4H9N4+ 1 113.0822 1.11 + 116.0277 C3H6N3S+ 1 116.0277 0.41 + 124.087 C6H10N3+ 1 124.0869 0.48 + 138.0775 C5H8N5+ 1 138.0774 0.7 + 144.0591 C5H10N3S+ 1 144.059 0.48 + 158.05 C4H8N5S+ 1 158.0495 3.09 + 166.1089 C7H12N5+ 1 166.1087 1.21 + 186.081 C6H12N5S+ 1 186.0808 1.3 + 214.1122 C8H16N5S+ 1 214.1121 0.43 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 68.0242 4344137.5 716 + 71.0603 3873648.2 639 + 74.0058 783370.4 129 + 85.0509 21931.1 3 + 91.0325 158424.5 26 + 96.0557 6055060.5 999 + 102.0372 112392.8 18 + 110.0463 32048.3 5 + 113.0823 198115.5 32 + 116.0277 2422298 399 + 124.087 2686676.2 443 + 138.0775 197937 32 + 144.0591 1585007.2 261 + 158.05 41403.3 6 + 166.1089 422356.5 69 + 186.081 203488.1 33 + 214.1122 332467.3 54 +// diff --git a/UFZ/MSBNK-UFZ-WANA015425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA015425AF82PH.txt new file mode 100644 index 00000000000..145a6ff37da --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA015425AF82PH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA015425AF82PH +RECORD_TITLE: Simetryn; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Simetryn +CH$NAME: 2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H15N5S +CH$EXACT_MASS: 213.10481648 +CH$SMILES: CCNC1=NC(SC)=NC(NCC)=N1 +CH$IUPAC: InChI=1S/C8H15N5S/c1-4-9-6-11-7(10-5-2)13-8(12-6)14-3/h4-5H2,1-3H3,(H2,9,10,11,12,13) +CH$LINK: CAS 1014-70-6 +CH$LINK: CHEBI 34976 +CH$LINK: KEGG C14457 +CH$LINK: PUBCHEM CID:13905 +CH$LINK: INCHIKEY MGLWZSOBALDPEK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13303 +CH$LINK: COMPTOX DTXSID8037596 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.428 min +MS$FOCUSED_ION: BASE_PEAK 214.1129 +MS$FOCUSED_ION: PRECURSOR_M/Z 214.1121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 58471696 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01ba-9200000000-01d4219fe25c996a236f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0242 C2H2N3+ 1 68.0243 -1.92 + 71.0603 C3H7N2+ 1 71.0604 -1.52 + 74.0058 C2H4NS+ 1 74.0059 -1.5 + 75.0263 C3H7S+ 1 75.0263 -0.16 + 91.0325 C2H7N2S+ 1 91.0324 0.76 + 96.0556 C4H6N3+ 1 96.0556 0.22 + 102.0374 C4H8NS+ 1 102.0372 1.98 + 110.0458 C3H4N5+ 1 110.0461 -3.36 + 113.0821 C4H9N4+ 1 113.0822 -0.3 + 116.0277 C3H6N3S+ 1 116.0277 0.08 + 124.0869 C6H10N3+ 1 124.0869 0.18 + 138.0775 C5H8N5+ 1 138.0774 0.59 + 144.059 C5H10N3S+ 1 144.059 0.37 + 158.0493 C4H8N5S+ 1 158.0495 -1.35 + 166.1089 C7H12N5+ 1 166.1087 1.21 + 186.0812 C6H12N5S+ 1 186.0808 2.2 + 214.1117 C8H16N5S+ 1 214.1121 -1.77 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 68.0242 5294420 999 + 71.0603 3138949 592 + 74.0058 1061645.6 200 + 75.0263 31164.2 5 + 91.0325 82430.2 15 + 96.0556 4178540.8 788 + 102.0374 46015.2 8 + 110.0458 31589.6 5 + 113.0821 111124.3 20 + 116.0277 1819440.6 343 + 124.0869 1003411.4 189 + 138.0775 125679.8 23 + 144.059 532076.9 100 + 158.0493 37501.6 7 + 166.1089 116820.9 22 + 186.0812 46429.7 8 + 214.1117 40836.9 7 +// diff --git a/UFZ/MSBNK-UFZ-WANA0155213166PH.txt b/UFZ/MSBNK-UFZ-WANA0155213166PH.txt new file mode 100644 index 00000000000..201ca740590 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0155213166PH.txt @@ -0,0 +1,131 @@ +ACCESSION: MSBNK-UFZ-WANA0155213166PH +RECORD_TITLE: Azoxystrobin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Azoxystrobin +CH$NAME: methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxy-prop-2-enoate +CH$NAME: methyl 2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H17N3O5 +CH$EXACT_MASS: 403.116820644 +CH$SMILES: COC=C(C(=O)OC)C1=C(OC2=NC=NC(OC3=C(C=CC=C3)C#N)=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3 +CH$LINK: CAS 131860-33-8 +CH$LINK: PUBCHEM CID:86400 +CH$LINK: INCHIKEY WFDXOXNFNRHQEC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26469956 +CH$LINK: COMPTOX DTXSID80861313 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-415 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.262 min +MS$FOCUSED_ION: BASE_PEAK 292.1221 +MS$FOCUSED_ION: PRECURSOR_M/Z 404.1241 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17580142 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0kji-0922000000-bc8a9dc04493fe38714a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9972 C3HO2+ 1 68.9971 1.05 + 89.0386 C7H5+ 1 89.0386 0.29 + 104.0493 C7H6N+ 1 104.0495 -1.59 + 114.034 C8H4N+ 1 114.0338 1.42 + 116.0495 C8H6N+ 1 116.0495 0.02 + 118.0409 C8H6O+ 1 118.0413 -3.23 + 120.0444 C7H6NO+ 1 120.0444 -0.04 + 129.0337 C9H5O+ 1 129.0335 1.64 + 129.0447 C8H5N2+ 1 129.0447 -0.16 + 130.0398 C7H4N3+ 1 130.04 -1.07 + 132.0441 C8H6NO+ 1 132.0444 -2.3 + 133.0521 C8H7NO+ 1 133.0522 -0.56 + 134.0601 C8H8NO+ 1 134.06 0.25 + 141.045 C9H5N2+ 1 141.0447 1.67 + 143.0604 C9H7N2+ 1 143.0604 0.03 + 144.0442 C9H6NO+ 1 144.0444 -1.52 + 145.0286 C9H5O2+ 1 145.0284 1.47 + 145.0523 C9H7NO+ 1 145.0522 0.8 + 155.0603 C10H7N2+ 1 155.0604 -0.53 + 156.0444 C10H6NO+ 1 156.0444 0.09 + 157.0281 C10H5O2+ 1 157.0284 -2.02 + 169.0397 C10H5N2O+ 1 169.0396 0.38 + 170.0475 C10H6N2O+ 1 170.0475 0.29 + 171.0553 C10H7N2O+ 1 171.0553 0.03 + 172.0393 C10H6NO2+ 1 172.0393 0.15 + 182.0473 C11H6N2O+ 1 182.0475 -1.05 + 183.0553 C11H7N2O+ 1 183.0553 -0.04 + 184.0394 C11H6NO2+ 1 184.0393 0.66 + 197.0346 C11H5N2O2+ 1 197.0346 0.15 + 199.0503 C11H7N2O2+ 1 199.0502 0.32 + 200.0343 C11H6NO3+ 1 200.0342 0.5 + 201.0421 C11H7NO3+ 1 201.042 0.36 + 210.0425 C12H6N2O2+ 1 210.0424 0.45 + 211.0501 C12H7N2O2+ 1 211.0502 -0.63 + 245.072 C16H9N2O+ 1 245.0709 4.39 + 246.0785 C16H10N2O+ 1 246.0788 -1.26 + 272.0819 C17H10N3O+ 2 272.0818 0.4 + 273.066 C17H9N2O2+ 1 273.0659 0.48 + 274.0747 C17H10N2O2+ 1 274.0737 3.88 + 300.0768 C18H10N3O2+ 2 300.0768 0.09 + 301.0849 C18H11N3O2+ 2 301.0846 1.06 + 328.0715 C19H10N3O3+ 2 328.0717 -0.54 + 329.0793 C19H11N3O3+ 2 329.0795 -0.58 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 68.9972 3894.6 22 + 89.0386 6906.7 40 + 104.0493 7292.9 42 + 114.034 5216.3 30 + 116.0495 8734.4 51 + 118.0409 3816.5 22 + 120.0444 13810.3 80 + 129.0337 5407.7 31 + 129.0447 34487 201 + 130.0398 26393.8 154 + 132.0441 4314.4 25 + 133.0521 34494.8 201 + 134.0601 45524.9 265 + 141.045 14678.6 85 + 143.0604 26161.3 152 + 144.0442 6445.2 37 + 145.0286 8175 47 + 145.0523 28604.3 167 + 155.0603 11782.5 68 + 156.0444 115979.3 677 + 157.0281 8306 48 + 169.0397 20176 117 + 170.0475 11929.2 69 + 171.0553 24318 142 + 172.0393 171042.8 999 + 182.0473 12730.2 74 + 183.0553 152979.7 893 + 184.0394 4609.5 26 + 197.0346 4650.7 27 + 199.0503 55241.6 322 + 200.0343 97535.4 569 + 201.0421 29118.4 170 + 210.0425 43067.6 251 + 211.0501 14939.2 87 + 245.072 4486.5 26 + 246.0785 6098 35 + 272.0819 35163.1 205 + 273.066 26044.3 152 + 274.0747 11136 65 + 300.0768 38094.2 222 + 301.0849 39038.1 228 + 328.0715 84287.2 492 + 329.0793 55623.9 324 +// diff --git a/UFZ/MSBNK-UFZ-WANA0155237762PH.txt b/UFZ/MSBNK-UFZ-WANA0155237762PH.txt new file mode 100644 index 00000000000..06a1a21362e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0155237762PH.txt @@ -0,0 +1,147 @@ +ACCESSION: MSBNK-UFZ-WANA0155237762PH +RECORD_TITLE: Azoxystrobin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Azoxystrobin +CH$NAME: methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxy-prop-2-enoate +CH$NAME: methyl 2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H17N3O5 +CH$EXACT_MASS: 403.116820644 +CH$SMILES: COC=C(C(=O)OC)C1=C(OC2=NC=NC(OC3=C(C=CC=C3)C#N)=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3 +CH$LINK: CAS 131860-33-8 +CH$LINK: PUBCHEM CID:86400 +CH$LINK: INCHIKEY WFDXOXNFNRHQEC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26469956 +CH$LINK: COMPTOX DTXSID80861313 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-415 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.262 min +MS$FOCUSED_ION: BASE_PEAK 292.1221 +MS$FOCUSED_ION: PRECURSOR_M/Z 404.1241 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17580142 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05gi-0910000000-060f2c231f0fa291925d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0385 C7H5+ 1 89.0386 -0.56 + 103.0418 C7H5N+ 1 103.0417 1.43 + 104.0493 C7H6N+ 1 104.0495 -1.81 + 105.0574 C7H7N+ 1 105.0573 1.25 + 114.0339 C8H4N+ 1 114.0338 0.22 + 115.0417 C8H5N+ 1 115.0417 0.15 + 116.0495 C8H6N+ 1 116.0495 -0.04 + 117.0334 C8H5O+ 1 117.0335 -0.71 + 119.0367 C7H5NO+ 1 119.0366 0.79 + 120.0443 C7H6NO+ 1 120.0444 -0.68 + 127.0414 C9H5N+ 1 127.0417 -1.87 + 128.0492 C9H6N+ 1 128.0495 -2.45 + 129.034 C9H5O+ 1 129.0335 4 + 129.0447 C8H5N2+ 1 129.0447 0.2 + 130.0284 C8H4NO+ 1 130.0287 -2.58 + 130.0399 C7H4N3+ 1 130.04 -0.6 + 132.044 C8H6NO+ 1 132.0444 -3.22 + 133.0522 C8H7NO+ 1 133.0522 -0.44 + 134.0601 C8H8NO+ 1 134.06 0.14 + 141.0448 C9H5N2+ 1 141.0447 0.7 + 143.0367 C9H5NO+ 1 143.0366 0.71 + 143.0603 C9H7N2+ 1 143.0604 -0.18 + 144.0444 C9H6NO+ 1 144.0444 0.28 + 145.0283 C9H5O2+ 1 145.0284 -1.05 + 145.0523 C9H7NO+ 1 145.0522 0.59 + 146.0236 C8H4NO2+ 1 146.0237 -0.29 + 155.0369 C10H5NO+ 1 155.0366 1.97 + 155.0605 C10H7N2+ 1 155.0604 0.65 + 156.0443 C10H6NO+ 1 156.0444 -0.4 + 157.0284 C10H5O2+ 1 157.0284 0.02 + 169.0391 C10H5N2O+ 1 169.0396 -3.23 + 170.0478 C10H6N2O+ 1 170.0475 2.18 + 171.0553 C10H7N2O+ 1 171.0553 -0.15 + 172.0393 C10H6NO2+ 1 172.0393 -0.11 + 182.0474 C11H6N2O+ 1 182.0475 -0.13 + 183.0553 C11H7N2O+ 1 183.0553 0.13 + 197.0351 C11H5N2O2+ 1 197.0346 3.02 + 199.0502 C11H7N2O2+ 1 199.0502 -0.07 + 200.0342 C11H6NO3+ 1 200.0342 -0.34 + 201.0422 C11H7NO3+ 1 201.042 0.81 + 210.0426 C12H6N2O2+ 1 210.0424 1.25 + 211.0496 C12H7N2O2+ 1 211.0502 -2.66 + 245.0705 C16H9N2O+ 1 245.0709 -1.96 + 246.0786 C16H10N2O+ 1 246.0788 -0.71 + 272.0818 C17H10N3O+ 1 272.0818 -0.27 + 273.0662 C17H9N2O2+ 1 273.0659 1.37 + 274.0741 C17H10N2O2+ 1 274.0737 1.43 + 300.0765 C18H10N3O2+ 1 300.0768 -0.82 + 301.0834 C18H11N3O2+ 2 301.0846 -3.91 + 328.0717 C19H10N3O3+ 2 328.0717 0.02 + 329.0792 C19H11N3O3+ 2 329.0795 -0.86 +PK$NUM_PEAK: 51 +PK$PEAK: m/z int. rel.int. + 89.0385 4446.5 48 + 103.0418 1701.9 18 + 104.0493 4855.4 52 + 105.0574 2952.1 32 + 114.0339 3690.4 40 + 115.0417 2760.9 30 + 116.0495 5541.8 60 + 117.0334 2610.1 28 + 119.0367 1507.7 16 + 120.0443 4127.4 44 + 127.0414 2616.8 28 + 128.0492 2905.8 31 + 129.034 2652.8 28 + 129.0447 16671.4 181 + 130.0284 1568.5 17 + 130.0399 11713.7 127 + 132.044 1985.8 21 + 133.0522 13575 147 + 134.0601 11540.1 125 + 141.0448 5220 56 + 143.0367 3652.2 39 + 143.0603 5647.6 61 + 144.0444 7636.2 83 + 145.0283 2259.9 24 + 145.0523 8848.1 96 + 146.0236 4120.3 44 + 155.0369 1882.7 20 + 155.0605 4945.1 53 + 156.0443 60306.6 656 + 157.0284 1542.2 16 + 169.0391 2042.9 22 + 170.0478 2807.7 30 + 171.0553 10234.2 111 + 172.0393 91774.3 999 + 182.0474 3949.3 42 + 183.0553 25117 273 + 197.0351 1498 16 + 199.0502 12187.5 132 + 200.0342 24784.9 269 + 201.0422 4997 54 + 210.0426 5291.8 57 + 211.0496 2675 29 + 245.0705 3373.8 36 + 246.0786 1968.3 21 + 272.0818 10020.1 109 + 273.0662 5292.5 57 + 274.0741 1793 19 + 300.0765 11055.3 120 + 301.0834 2713.9 29 + 328.0717 16052.1 174 + 329.0792 3122.1 33 +// diff --git a/UFZ/MSBNK-UFZ-WANA015525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA015525AF82PH.txt new file mode 100644 index 00000000000..0f4494b24e6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA015525AF82PH.txt @@ -0,0 +1,145 @@ +ACCESSION: MSBNK-UFZ-WANA015525AF82PH +RECORD_TITLE: Azoxystrobin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Azoxystrobin +CH$NAME: methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxy-prop-2-enoate +CH$NAME: methyl 2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H17N3O5 +CH$EXACT_MASS: 403.116820644 +CH$SMILES: COC=C(C(=O)OC)C1=C(OC2=NC=NC(OC3=C(C=CC=C3)C#N)=C2)C=CC=C1 +CH$IUPAC: InChI=1S/C22H17N3O5/c1-27-13-17(22(26)28-2)16-8-4-6-10-19(16)30-21-11-20(24-14-25-21)29-18-9-5-3-7-15(18)12-23/h3-11,13-14H,1-2H3 +CH$LINK: CAS 131860-33-8 +CH$LINK: PUBCHEM CID:86400 +CH$LINK: INCHIKEY WFDXOXNFNRHQEC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26469956 +CH$LINK: COMPTOX DTXSID80861313 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-415 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.262 min +MS$FOCUSED_ION: BASE_PEAK 292.1221 +MS$FOCUSED_ION: PRECURSOR_M/Z 404.1241 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17580142 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05fr-0900000000-c2500aa97de4ec787474 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9968 C3HO2+ 1 68.9971 -3.82 + 89.0386 C7H5+ 1 89.0386 0.55 + 103.0418 C7H5N+ 1 103.0417 1.65 + 104.0495 C7H6N+ 1 104.0495 0.32 + 105.0573 C7H7N+ 1 105.0573 0.09 + 114.034 C8H4N+ 1 114.0338 1.15 + 115.0417 C8H5N+ 1 115.0417 0.22 + 116.0495 C8H6N+ 1 116.0495 0.48 + 117.0336 C8H5O+ 1 117.0335 0.92 + 118.041 C8H6O+ 1 118.0413 -3.1 + 119.0368 C7H5NO+ 1 119.0366 1.88 + 120.0444 C7H6NO+ 1 120.0444 0.15 + 127.0418 C9H5N+ 1 127.0417 1.43 + 128.0496 C9H6N+ 1 128.0495 1.13 + 129.0334 C9H5O+ 1 129.0335 -0.73 + 129.0449 C8H5N2+ 1 129.0447 1.02 + 130.029 C8H4NO+ 1 130.0287 2 + 130.04 C7H4N3+ 1 130.04 0.45 + 132.0445 C8H6NO+ 1 132.0444 0.94 + 133.0523 C8H7NO+ 1 133.0522 0.47 + 134.0602 C8H8NO+ 1 134.06 1.39 + 141.045 C9H5N2+ 1 141.0447 1.78 + 143.0366 C9H5NO+ 1 143.0366 0.07 + 143.0604 C9H7N2+ 1 143.0604 0.14 + 144.0445 C9H6NO+ 1 144.0444 0.92 + 145.0284 C9H5O2+ 1 145.0284 0.11 + 145.0523 C9H7NO+ 1 145.0522 0.28 + 146.0237 C8H4NO2+ 1 146.0237 0.33 + 155.0368 C10H5NO+ 1 155.0366 1.77 + 155.0605 C10H7N2+ 1 155.0604 0.84 + 156.0445 C10H6NO+ 1 156.0444 0.67 + 169.0399 C10H5N2O+ 1 169.0396 1.46 + 170.0477 C10H6N2O+ 1 170.0475 1.64 + 171.0554 C10H7N2O+ 1 171.0553 0.56 + 172.0395 C10H6NO2+ 1 172.0393 1.04 + 182.0477 C11H6N2O+ 1 182.0475 1.46 + 183.0553 C11H7N2O+ 1 183.0553 0.13 + 184.0394 C11H6NO2+ 1 184.0393 0.5 + 197.0346 C11H5N2O2+ 1 197.0346 0.23 + 199.0503 C11H7N2O2+ 1 199.0502 0.32 + 200.0344 C11H6NO3+ 1 200.0342 0.73 + 201.042 C11H7NO3+ 1 201.042 -0.25 + 210.0427 C12H6N2O2+ 1 210.0424 1.32 + 211.0501 C12H7N2O2+ 1 211.0502 -0.27 + 245.0709 C16H9N2O+ 1 245.0709 -0.28 + 272.0819 C17H10N3O+ 2 272.0818 0.06 + 273.0664 C17H9N2O2+ 1 273.0659 1.82 + 274.0731 C17H10N2O2+ 1 274.0737 -2.02 + 300.0769 C18H10N3O2+ 2 300.0768 0.5 + 328.0718 C19H10N3O3+ 2 328.0717 0.39 +PK$NUM_PEAK: 50 +PK$PEAK: m/z int. rel.int. + 68.9968 1822.2 12 + 89.0386 12161.1 80 + 103.0418 3727.1 24 + 104.0495 11592.1 76 + 105.0573 4429.1 29 + 114.034 9068.4 60 + 115.0417 3022.4 20 + 116.0495 16468 109 + 117.0336 4964.7 32 + 118.041 1738.2 11 + 119.0368 3557.1 23 + 120.0444 6399 42 + 127.0418 5533.9 36 + 128.0496 10033 66 + 129.0334 2499 16 + 129.0449 20923.9 138 + 130.029 4709.2 31 + 130.04 26697.9 177 + 132.0445 4569.5 30 + 133.0523 12173.4 80 + 134.0602 11062.2 73 + 141.045 6416.2 42 + 143.0366 3190.8 21 + 143.0604 4608.8 30 + 144.0445 17212.7 114 + 145.0284 1628.2 10 + 145.0523 8015.8 53 + 146.0237 3895.5 25 + 155.0368 2001.3 13 + 155.0605 6486.7 43 + 156.0445 83109.3 551 + 169.0399 2362.5 15 + 170.0477 6542.7 43 + 171.0554 14148 93 + 172.0395 150583.6 999 + 182.0477 6419.7 42 + 183.0553 12719.7 84 + 184.0394 1621.7 10 + 197.0346 2327.5 15 + 199.0503 11858.9 78 + 200.0344 24517.6 162 + 201.042 1331.4 8 + 210.0427 3464.9 22 + 211.0501 2219.9 14 + 245.0709 6640 44 + 272.0819 8904.9 59 + 273.0664 3231.5 21 + 274.0731 1477.5 9 + 300.0769 9115 60 + 328.0718 8393.9 55 +// diff --git a/UFZ/MSBNK-UFZ-WANA015601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA015601AD6CPH.txt new file mode 100644 index 00000000000..e6ca3497fad --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA015601AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA015601AD6CPH +RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenpropimorph +CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H33NO +CH$EXACT_MASS: 303.256214676 +CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ +CH$LINK: CAS 80641-49-2 +CH$LINK: CHEBI 143732 +CH$LINK: KEGG C18787 +CH$LINK: PUBCHEM CID:93365 +CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N +CH$LINK: CHEMSPIDER 84290 +CH$LINK: COMPTOX DTXSID4034601 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.158 min +MS$FOCUSED_ION: BASE_PEAK 274.2536 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2635 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 277656.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0009000000-12675c7f93632c576afe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 304.2641 C20H34NO+ 1 304.2635 1.98 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 304.2641 97536.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA015603B085PH.txt b/UFZ/MSBNK-UFZ-WANA015603B085PH.txt new file mode 100644 index 00000000000..1af1fb7b34f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA015603B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA015603B085PH +RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenpropimorph +CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H33NO +CH$EXACT_MASS: 303.256214676 +CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ +CH$LINK: CAS 80641-49-2 +CH$LINK: CHEBI 143732 +CH$LINK: KEGG C18787 +CH$LINK: PUBCHEM CID:93365 +CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N +CH$LINK: CHEMSPIDER 84290 +CH$LINK: COMPTOX DTXSID4034601 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.158 min +MS$FOCUSED_ION: BASE_PEAK 274.2536 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2635 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 277656.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0009000000-12675c7f93632c576afe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 304.2641 C20H34NO+ 1 304.2635 2.08 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 304.2641 586874.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA015605070APH.txt b/UFZ/MSBNK-UFZ-WANA015605070APH.txt new file mode 100644 index 00000000000..88a8fc326a5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA015605070APH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA015605070APH +RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenpropimorph +CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H33NO +CH$EXACT_MASS: 303.256214676 +CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ +CH$LINK: CAS 80641-49-2 +CH$LINK: CHEBI 143732 +CH$LINK: KEGG C18787 +CH$LINK: PUBCHEM CID:93365 +CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N +CH$LINK: CHEMSPIDER 84290 +CH$LINK: COMPTOX DTXSID4034601 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.158 min +MS$FOCUSED_ION: BASE_PEAK 274.2536 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2635 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 277656.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0009000000-ca030a18069501b9b501 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.107 C6H14NO+ 1 116.107 0.51 + 130.1226 C7H16NO+ 1 130.1226 -0.34 + 147.1167 C11H15+ 1 147.1168 -0.66 + 189.1632 C14H21+ 1 189.1638 -3.14 + 304.2634 C20H34NO+ 1 304.2635 -0.32 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 116.107 13941 2 + 130.1226 11121.5 2 + 147.1167 12328.3 2 + 189.1632 5705.3 1 + 304.2634 5015910 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA015611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA015611C9CFPH.txt new file mode 100644 index 00000000000..d470b1fb68f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA015611C9CFPH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA015611C9CFPH +RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenpropimorph +CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H33NO +CH$EXACT_MASS: 303.256214676 +CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ +CH$LINK: CAS 80641-49-2 +CH$LINK: CHEBI 143732 +CH$LINK: KEGG C18787 +CH$LINK: PUBCHEM CID:93365 +CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N +CH$LINK: CHEMSPIDER 84290 +CH$LINK: COMPTOX DTXSID4034601 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.321 min +MS$FOCUSED_ION: BASE_PEAK 304.2642 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2635 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33165298 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0109000000-72b78c097fc6938726ed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -4.38 + 98.0964 C6H12N+ 1 98.0964 -0.34 + 116.107 C6H14NO+ 1 116.107 -0.29 + 130.1226 C7H16NO+ 1 130.1226 -0.34 + 147.1168 C11H15+ 1 147.1168 -0.45 + 189.1638 C14H21+ 1 189.1638 0.11 + 248.2 C16H26NO+ 1 248.2009 -3.51 + 304.2634 C20H34NO+ 1 304.2635 -0.2 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 57.0696 104459 9 + 98.0964 98920.6 9 + 116.107 414202.2 38 + 130.1226 450723.6 41 + 147.1168 668639.9 61 + 189.1638 138321.1 12 + 248.2 17195.7 1 + 304.2634 10807131 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA015613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA015613D9F1PH.txt new file mode 100644 index 00000000000..1a2b9840f78 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA015613D9F1PH.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-UFZ-WANA015613D9F1PH +RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenpropimorph +CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H33NO +CH$EXACT_MASS: 303.256214676 +CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ +CH$LINK: CAS 80641-49-2 +CH$LINK: CHEBI 143732 +CH$LINK: KEGG C18787 +CH$LINK: PUBCHEM CID:93365 +CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N +CH$LINK: CHEMSPIDER 84290 +CH$LINK: COMPTOX DTXSID4034601 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.321 min +MS$FOCUSED_ION: BASE_PEAK 304.2642 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2635 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33165298 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udj-1907000000-c624ff38291aa306c5c4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -4.72 + 58.0649 C3H8N+ 1 58.0651 -3.96 + 59.0489 C3H7O+ 1 59.0491 -4.6 + 70.065 C4H8N+ 1 70.0651 -2.16 + 72.0807 C4H10N+ 1 72.0808 -1.37 + 88.0756 C4H10NO+ 1 88.0757 -0.58 + 91.0542 C7H7+ 1 91.0542 -0.05 + 98.0964 C6H12N+ 1 98.0964 -0.41 + 102.0913 C5H12NO+ 1 102.0913 -0.66 + 105.0698 C8H9+ 1 105.0699 -0.79 + 112.112 C7H14N+ 1 112.1121 -0.74 + 114.0914 C6H12NO+ 1 114.0913 0.56 + 116.1069 C6H14NO+ 1 116.107 -0.56 + 119.0854 C9H11+ 1 119.0855 -1.23 + 128.107 C7H14NO+ 1 128.107 0.24 + 130.1226 C7H16NO+ 1 130.1226 -0.34 + 131.0856 C10H11+ 1 131.0855 0.26 + 132.0933 C10H12+ 1 132.0934 -0.44 + 133.1012 C10H13+ 1 133.1012 -0.09 + 147.1167 C11H15+ 1 147.1168 -0.55 + 161.1323 C12H17+ 1 161.1325 -0.79 + 189.1637 C14H21+ 1 189.1638 -0.54 + 246.222 C17H28N+ 1 246.2216 1.49 + 248.2006 C16H26NO+ 1 248.2009 -0.99 + 286.2529 C20H32N+ 1 286.2529 -0.09 + 304.2634 C20H34NO+ 1 304.2635 -0.2 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 57.0696 209906.7 93 + 58.0649 3917.6 1 + 59.0489 4202.1 1 + 70.065 7871.2 3 + 72.0807 15422 6 + 88.0756 7220.3 3 + 91.0542 17889.2 7 + 98.0964 305044.8 135 + 102.0913 14229.9 6 + 105.0698 18964.5 8 + 112.112 15190.6 6 + 114.0914 8046.9 3 + 116.1069 535709.3 238 + 119.0854 20431.3 9 + 128.107 6898.8 3 + 130.1226 628814.4 279 + 131.0856 4854.9 2 + 132.0933 6246.5 2 + 133.1012 9295.6 4 + 147.1167 1379711.8 613 + 161.1323 39321.4 17 + 189.1637 116755.5 51 + 246.222 4302.7 1 + 248.2006 22349.9 9 + 286.2529 7159.2 3 + 304.2634 2247187 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0156155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0156155BE0PH.txt new file mode 100644 index 00000000000..86065968261 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0156155BE0PH.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-UFZ-WANA0156155BE0PH +RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenpropimorph +CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H33NO +CH$EXACT_MASS: 303.256214676 +CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ +CH$LINK: CAS 80641-49-2 +CH$LINK: CHEBI 143732 +CH$LINK: KEGG C18787 +CH$LINK: PUBCHEM CID:93365 +CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N +CH$LINK: CHEMSPIDER 84290 +CH$LINK: COMPTOX DTXSID4034601 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.321 min +MS$FOCUSED_ION: BASE_PEAK 304.2642 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2635 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33165298 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-2901000000-b2bfd131910138a3b46b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -3.98 + 58.0649 C3H8N+ 1 58.0651 -4.61 + 59.0489 C3H7O+ 1 59.0491 -4.41 + 70.065 C4H8N+ 1 70.0651 -2.16 + 72.0807 C4H10N+ 1 72.0808 -1.05 + 88.0757 C4H10NO+ 1 88.0757 0.29 + 91.0543 C7H7+ 1 91.0542 0.28 + 98.0964 C6H12N+ 1 98.0964 0.21 + 100.1124 C6H14N+ 1 100.1121 3.31 + 102.0913 C5H12NO+ 1 102.0913 -0.44 + 105.0699 C8H9+ 1 105.0699 -0.06 + 107.0855 C8H11+ 1 107.0855 0.21 + 112.1121 C7H14N+ 1 112.1121 0.42 + 114.0913 C6H12NO+ 1 114.0913 -0.24 + 116.107 C6H14NO+ 1 116.107 0.1 + 119.0855 C9H11+ 1 119.0855 0.18 + 128.1071 C7H14NO+ 1 128.107 1.19 + 130.1227 C7H16NO+ 1 130.1226 0.24 + 131.0854 C10H11+ 1 131.0855 -0.91 + 132.0934 C10H12+ 1 132.0934 0.6 + 133.1011 C10H13+ 1 133.1012 -0.2 + 145.1014 C11H13+ 1 145.1012 1.55 + 147.1168 C11H15+ 1 147.1168 0.07 + 161.1326 C12H17+ 1 161.1325 0.63 + 189.1639 C14H21+ 1 189.1638 0.51 + 248.2016 C16H26NO+ 1 248.2009 2.95 + 304.2636 C20H34NO+ 1 304.2635 0.31 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 57.0696 120802.3 158 + 58.0649 2643.2 3 + 59.0489 2348.1 3 + 70.065 5706.9 7 + 72.0807 13142.7 17 + 88.0757 5986.6 7 + 91.0543 14948.6 19 + 98.0964 203511.5 266 + 100.1124 2121.9 2 + 102.0913 6552.6 8 + 105.0699 37799.4 49 + 107.0855 3697.1 4 + 112.1121 7650.3 10 + 114.0913 4188.2 5 + 116.107 172009.7 225 + 119.0855 37343.7 48 + 128.1071 1885.7 2 + 130.1227 202461.2 264 + 131.0854 2679.9 3 + 132.0934 21278.2 27 + 133.1011 3059.2 4 + 145.1014 1831 2 + 147.1168 763671.6 999 + 161.1326 21490.7 28 + 189.1639 23065 30 + 248.2016 3870.1 5 + 304.2636 193730.7 253 +// diff --git a/UFZ/MSBNK-UFZ-WANA0156213166PH.txt b/UFZ/MSBNK-UFZ-WANA0156213166PH.txt new file mode 100644 index 00000000000..213ce1e2e9c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0156213166PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA0156213166PH +RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenpropimorph +CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H33NO +CH$EXACT_MASS: 303.256214676 +CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ +CH$LINK: CAS 80641-49-2 +CH$LINK: CHEBI 143732 +CH$LINK: KEGG C18787 +CH$LINK: PUBCHEM CID:93365 +CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N +CH$LINK: CHEMSPIDER 84290 +CH$LINK: COMPTOX DTXSID4034601 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.129 min +MS$FOCUSED_ION: BASE_PEAK 274.2536 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2635 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 100896.9 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-1900000000-538d545b4c64494d233a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.33 + 58.065 C3H8N+ 1 58.0651 -1.55 + 98.0967 C6H12N+ 1 98.0964 2.47 + 105.0702 C8H9+ 1 105.0699 2.68 + 116.1074 C6H14NO+ 1 116.107 3.73 + 119.0859 C9H11+ 1 119.0855 3.07 + 130.1232 C7H16NO+ 1 130.1226 4.12 + 132.0937 C10H12+ 1 132.0934 2.81 + 147.1173 C11H15+ 1 147.1168 3.41 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 57.0699 7154.1 175 + 58.065 2555.4 62 + 98.0967 1736.6 42 + 105.0702 4605.1 112 + 116.1074 7262.9 178 + 119.0859 4799.7 117 + 130.1232 2416.5 59 + 132.0937 5021.7 123 + 147.1173 40748 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0156237762PH.txt b/UFZ/MSBNK-UFZ-WANA0156237762PH.txt new file mode 100644 index 00000000000..35d69bf916b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0156237762PH.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-UFZ-WANA0156237762PH +RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenpropimorph +CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H33NO +CH$EXACT_MASS: 303.256214676 +CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ +CH$LINK: CAS 80641-49-2 +CH$LINK: CHEBI 143732 +CH$LINK: KEGG C18787 +CH$LINK: PUBCHEM CID:93365 +CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N +CH$LINK: CHEMSPIDER 84290 +CH$LINK: COMPTOX DTXSID4034601 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.129 min +MS$FOCUSED_ION: BASE_PEAK 274.2536 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2635 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 100896.9 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052b-1900000000-63d133b11ccd3542ae4d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.33 + 58.0651 C3H8N+ 1 58.0651 -1.02 + 72.0809 C4H10N+ 1 72.0808 1.79 + 91.0545 C7H7+ 1 91.0542 2.95 + 98.0967 C6H12N+ 1 98.0964 3.09 + 105.0702 C8H9+ 1 105.0699 3.48 + 107.0859 C8H11+ 1 107.0855 3.91 + 116.1074 C6H14NO+ 1 116.107 3.2 + 117.0704 C9H9+ 1 117.0699 4.43 + 119.0859 C9H11+ 1 119.0855 3.13 + 132.0938 C10H12+ 1 132.0934 3.51 + 147.1173 C11H15+ 1 147.1168 2.99 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 57.0699 7546.9 187 + 58.0651 4363.5 108 + 72.0809 1594.6 39 + 91.0545 1923 47 + 98.0967 2503.7 62 + 105.0702 9742.3 242 + 107.0859 1988 49 + 116.1074 4171.7 103 + 117.0704 2154 53 + 119.0859 12033.8 299 + 132.0938 16555.5 412 + 147.1173 40118.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA015625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA015625AF82PH.txt new file mode 100644 index 00000000000..1312648f927 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA015625AF82PH.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-UFZ-WANA015625AF82PH +RECORD_TITLE: Fenpropimorph; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenpropimorph +CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H33NO +CH$EXACT_MASS: 303.256214676 +CH$SMILES: CC(CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15?,16-,17+ +CH$LINK: CAS 80641-49-2 +CH$LINK: CHEBI 143732 +CH$LINK: KEGG C18787 +CH$LINK: PUBCHEM CID:93365 +CH$LINK: INCHIKEY RYAUSSKQMZRMAI-ALOPSCKCSA-N +CH$LINK: CHEMSPIDER 84290 +CH$LINK: COMPTOX DTXSID4034601 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.129 min +MS$FOCUSED_ION: BASE_PEAK 274.2536 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2635 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 100896.9 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-2900000000-1af4d124081c5696d94d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -0.59 + 58.0651 C3H8N+ 1 58.0651 -0.7 + 72.0808 C4H10N+ 1 72.0808 -0.22 + 91.0545 C7H7+ 1 91.0542 3.03 + 98.0968 C6H12N+ 1 98.0964 3.48 + 105.0702 C8H9+ 1 105.0699 3.33 + 107.0859 C8H11+ 1 107.0855 3.41 + 116.1074 C6H14NO+ 1 116.107 3.47 + 117.0703 C9H9+ 1 117.0699 3.26 + 119.0859 C9H11+ 1 119.0855 3.45 + 130.1232 C7H16NO+ 1 130.1226 4.01 + 131.0859 C10H11+ 1 131.0855 3.06 + 132.0938 C10H12+ 1 132.0934 3.16 + 147.1173 C11H15+ 1 147.1168 3.1 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 57.0698 34554 231 + 58.0651 6860.8 46 + 72.0808 2350.3 15 + 91.0545 13757.1 92 + 98.0968 28477.5 190 + 105.0702 30178.3 202 + 107.0859 5128.7 34 + 116.1074 4970.1 33 + 117.0703 17849.1 119 + 119.0859 37555.8 251 + 130.1232 1873.4 12 + 131.0859 2205.1 14 + 132.0938 56434.8 378 + 147.1173 148958 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA015701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA015701AD6CPH.txt new file mode 100644 index 00000000000..5fbfd8f9f68 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA015701AD6CPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA015701AD6CPH +RECORD_TITLE: Epoxiconazole; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Epoxiconazole +CH$NAME: 1-{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole +CH$NAME: 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H13ClFN3O +CH$EXACT_MASS: 329.073117936 +CH$SMILES: FC1=CC=C(C=C1)C1(CN2C=NC=N2)OC1C1=C(Cl)C=CC=C1 +CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2 +CH$LINK: CAS 135319-73-2 +CH$LINK: CHEBI 83758 +CH$LINK: PUBCHEM CID:3317081 +CH$LINK: INCHIKEY ZMYFCFLJBGAQRS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2564795 +CH$LINK: COMPTOX DTXSID901034223 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.886 min +MS$FOCUSED_ION: BASE_PEAK 330.081 +MS$FOCUSED_ION: PRECURSOR_M/Z 330.0804 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 35596012 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0009000000-6083afd0c73a3a716c82 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0447 C8H6F+ 1 121.0448 -0.8 + 123.024 C7H4FO+ 2 123.0241 -0.53 + 330.08 C17H14ClFN3O+ 1 330.0804 -1.18 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 121.0447 47845.1 22 + 123.024 34645.9 16 + 330.08 2156184 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA015703B085PH.txt b/UFZ/MSBNK-UFZ-WANA015703B085PH.txt new file mode 100644 index 00000000000..09d5384d03b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA015703B085PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA015703B085PH +RECORD_TITLE: Epoxiconazole; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Epoxiconazole +CH$NAME: 1-{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole +CH$NAME: 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H13ClFN3O +CH$EXACT_MASS: 329.073117936 +CH$SMILES: FC1=CC=C(C=C1)C1(CN2C=NC=N2)OC1C1=C(Cl)C=CC=C1 +CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2 +CH$LINK: CAS 135319-73-2 +CH$LINK: CHEBI 83758 +CH$LINK: PUBCHEM CID:3317081 +CH$LINK: INCHIKEY ZMYFCFLJBGAQRS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2564795 +CH$LINK: COMPTOX DTXSID901034223 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.886 min +MS$FOCUSED_ION: BASE_PEAK 330.081 +MS$FOCUSED_ION: PRECURSOR_M/Z 330.0804 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 35596012 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00e9-0908000000-055129036948fcba5574 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0397 C2H4N3+ 1 70.04 -3.7 + 121.0447 C8H6F+ 1 121.0448 -0.93 + 123.0239 C7H4FO+ 2 123.0241 -1.02 + 129.0447 C8H5N2+ 1 129.0447 -0.17 + 190.0773 C10H9FN3+ 2 190.0775 -1.19 + 261.048 C15H11ClFO+ 1 261.0477 1.07 + 330.08 C17H14ClFN3O+ 1 330.0804 -1.18 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 70.0397 55229.2 53 + 121.0447 769306.1 749 + 123.0239 281791 274 + 129.0447 5253.1 5 + 190.0773 6623.1 6 + 261.048 7430.5 7 + 330.08 1025942 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA015705070APH.txt b/UFZ/MSBNK-UFZ-WANA015705070APH.txt new file mode 100644 index 00000000000..853a7133954 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA015705070APH.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-UFZ-WANA015705070APH +RECORD_TITLE: Epoxiconazole; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Epoxiconazole +CH$NAME: 1-{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole +CH$NAME: 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H13ClFN3O +CH$EXACT_MASS: 329.073117936 +CH$SMILES: FC1=CC=C(C=C1)C1(CN2C=NC=N2)OC1C1=C(Cl)C=CC=C1 +CH$IUPAC: InChI=1S/C17H13ClFN3O/c18-15-4-2-1-3-14(15)16-17(23-16,9-22-11-20-10-21-22)12-5-7-13(19)8-6-12/h1-8,10-11,16H,9H2 +CH$LINK: CAS 135319-73-2 +CH$LINK: CHEBI 83758 +CH$LINK: PUBCHEM CID:3317081 +CH$LINK: INCHIKEY ZMYFCFLJBGAQRS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2564795 +CH$LINK: COMPTOX DTXSID901034223 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.886 min +MS$FOCUSED_ION: BASE_PEAK 330.081 +MS$FOCUSED_ION: PRECURSOR_M/Z 330.0804 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 35596012 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-db09802f0c9fa2469b40 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0397 C2H4N3+ 1 70.04 -3.59 + 113.0156 C6H6Cl+ 2 113.0153 2.89 + 121.0447 C8H6F+ 1 121.0448 -0.68 + 123.0239 C7H4FO+ 2 123.0241 -1.02 + 129.0445 C8H5N2+ 1 129.0447 -2.06 + 138.9945 C7H4ClO+ 2 138.9945 0.08 + 141.0101 C7H6ClO+ 2 141.0102 -0.7 + 190.0776 C10H9FN3+ 2 190.0775 0.41 + 233.0527 C14H11ClF+ 1 233.0528 -0.44 + 261.0475 C15H11ClFO+ 2 261.0477 -0.92 + 330.0801 C17H14ClFN3O+ 1 330.0804 -0.91 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 70.0397 80511.8 75 + 113.0156 1595.6 1 + 121.0447 1063876.9 999 + 123.0239 276434.7 259 + 129.0445 6627.9 6 + 138.9945 14475.4 13 + 141.0101 156681.7 147 + 190.0776 3857.4 3 + 233.0527 3567.3 3 + 261.0475 4606.6 4 + 330.0801 118179.6 110 +// diff --git a/UFZ/MSBNK-UFZ-WANA015901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA015901AD6CPH.txt new file mode 100644 index 00000000000..8d46585467b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA015901AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA015901AD6CPH +RECORD_TITLE: Bendiocarb; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bendiocarb +CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13NO4 +CH$EXACT_MASS: 223.084457896 +CH$SMILES: CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2 +CH$IUPAC: InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13) +CH$LINK: CAS 23370-76-5 +CH$LINK: CHEBI 34556 +CH$LINK: KEGG C14433 +CH$LINK: PUBCHEM CID:2314 +CH$LINK: INCHIKEY XEGGRYVFLWGFHI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2224 +CH$LINK: COMPTOX DTXSID9032327 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.922 min +MS$FOCUSED_ION: BASE_PEAK 224.0926 +MS$FOCUSED_ION: PRECURSOR_M/Z 224.0917 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10893875 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-02680af7f646666be01a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0289 C6H5O2+ 1 109.0284 4.08 + 167.071 C9H11O3+ 1 167.0703 4.55 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 109.0289 5470.4 165 + 167.071 33011.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA015903B085PH.txt b/UFZ/MSBNK-UFZ-WANA015903B085PH.txt new file mode 100644 index 00000000000..524a2271aa3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA015903B085PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA015903B085PH +RECORD_TITLE: Bendiocarb; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bendiocarb +CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13NO4 +CH$EXACT_MASS: 223.084457896 +CH$SMILES: CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2 +CH$IUPAC: InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13) +CH$LINK: CAS 23370-76-5 +CH$LINK: CHEBI 34556 +CH$LINK: KEGG C14433 +CH$LINK: PUBCHEM CID:2314 +CH$LINK: INCHIKEY XEGGRYVFLWGFHI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2224 +CH$LINK: COMPTOX DTXSID9032327 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.922 min +MS$FOCUSED_ION: BASE_PEAK 224.0926 +MS$FOCUSED_ION: PRECURSOR_M/Z 224.0917 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10893875 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-f75c05edf49a0885dfdc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0288 C6H5O2+ 1 109.0284 3.87 + 167.071 C9H11O3+ 1 167.0703 4.09 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 109.0288 9639 260 + 167.071 36972.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA015905070APH.txt b/UFZ/MSBNK-UFZ-WANA015905070APH.txt new file mode 100644 index 00000000000..39a8642b866 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA015905070APH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA015905070APH +RECORD_TITLE: Bendiocarb; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bendiocarb +CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13NO4 +CH$EXACT_MASS: 223.084457896 +CH$SMILES: CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2 +CH$IUPAC: InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13) +CH$LINK: CAS 23370-76-5 +CH$LINK: CHEBI 34556 +CH$LINK: KEGG C14433 +CH$LINK: PUBCHEM CID:2314 +CH$LINK: INCHIKEY XEGGRYVFLWGFHI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2224 +CH$LINK: COMPTOX DTXSID9032327 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.922 min +MS$FOCUSED_ION: BASE_PEAK 224.0926 +MS$FOCUSED_ION: PRECURSOR_M/Z 224.0917 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10893875 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-066r-0900000000-fc9e7f2993a68e70fd39 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0289 C6H5O2+ 1 109.0284 4.57 + 167.071 C9H11O3+ 1 167.0703 4.18 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 109.0289 29353.1 794 + 167.071 36907.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA015911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA015911C9CFPH.txt new file mode 100644 index 00000000000..14d9d8a7372 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA015911C9CFPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA015911C9CFPH +RECORD_TITLE: Bendiocarb; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bendiocarb +CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13NO4 +CH$EXACT_MASS: 223.084457896 +CH$SMILES: CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2 +CH$IUPAC: InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13) +CH$LINK: CAS 23370-76-5 +CH$LINK: CHEBI 34556 +CH$LINK: KEGG C14433 +CH$LINK: PUBCHEM CID:2314 +CH$LINK: INCHIKEY XEGGRYVFLWGFHI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2224 +CH$LINK: COMPTOX DTXSID9032327 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.874 min +MS$FOCUSED_ION: BASE_PEAK 253.1669 +MS$FOCUSED_ION: PRECURSOR_M/Z 224.0917 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25959140 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0900000000-8b3e5ee04ac5b74e1ce8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0489 C3H7O+ 1 59.0491 -3.7 + 109.0284 C6H5O2+ 1 109.0284 0.08 + 148.112 C10H14N+ 1 148.1121 -0.33 + 167.0703 C9H11O3+ 1 167.0703 0.29 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 59.0489 4780.5 97 + 109.0284 48743.6 999 + 148.112 3825.1 78 + 167.0703 19508.6 399 +// diff --git a/UFZ/MSBNK-UFZ-WANA015913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA015913D9F1PH.txt new file mode 100644 index 00000000000..0ca30072b26 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA015913D9F1PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA015913D9F1PH +RECORD_TITLE: Bendiocarb; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bendiocarb +CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13NO4 +CH$EXACT_MASS: 223.084457896 +CH$SMILES: CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2 +CH$IUPAC: InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13) +CH$LINK: CAS 23370-76-5 +CH$LINK: CHEBI 34556 +CH$LINK: KEGG C14433 +CH$LINK: PUBCHEM CID:2314 +CH$LINK: INCHIKEY XEGGRYVFLWGFHI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2224 +CH$LINK: COMPTOX DTXSID9032327 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.874 min +MS$FOCUSED_ION: BASE_PEAK 253.1669 +MS$FOCUSED_ION: PRECURSOR_M/Z 224.0917 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25959140 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0900000000-f843248509428216bc87 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0489 C3H7O+ 1 59.0491 -3.31 + 109.0286 C6H5O2+ 1 109.0284 1.41 + 148.1124 C10H14N+ 1 148.1121 2.15 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 59.0489 1206.5 109 + 109.0286 10968.3 999 + 148.1124 5440.8 495 +// diff --git a/UFZ/MSBNK-UFZ-WANA0159155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0159155BE0PH.txt new file mode 100644 index 00000000000..cd3e87f8a5c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0159155BE0PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA0159155BE0PH +RECORD_TITLE: Bendiocarb; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bendiocarb +CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13NO4 +CH$EXACT_MASS: 223.084457896 +CH$SMILES: CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2 +CH$IUPAC: InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13) +CH$LINK: CAS 23370-76-5 +CH$LINK: CHEBI 34556 +CH$LINK: KEGG C14433 +CH$LINK: PUBCHEM CID:2314 +CH$LINK: INCHIKEY XEGGRYVFLWGFHI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2224 +CH$LINK: COMPTOX DTXSID9032327 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.874 min +MS$FOCUSED_ION: BASE_PEAK 253.1669 +MS$FOCUSED_ION: PRECURSOR_M/Z 224.0917 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25959140 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-dadc8951063e09a69e95 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 148.1126 C10H14N+ 1 148.1121 3.8 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 148.1126 6924.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0159213166PH.txt b/UFZ/MSBNK-UFZ-WANA0159213166PH.txt new file mode 100644 index 00000000000..e450c0fcc5e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0159213166PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA0159213166PH +RECORD_TITLE: Bendiocarb; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bendiocarb +CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13NO4 +CH$EXACT_MASS: 223.084457896 +CH$SMILES: CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2 +CH$IUPAC: InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13) +CH$LINK: CAS 23370-76-5 +CH$LINK: CHEBI 34556 +CH$LINK: KEGG C14433 +CH$LINK: PUBCHEM CID:2314 +CH$LINK: INCHIKEY XEGGRYVFLWGFHI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2224 +CH$LINK: COMPTOX DTXSID9032327 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.899 min +MS$FOCUSED_ION: BASE_PEAK 224.0926 +MS$FOCUSED_ION: PRECURSOR_M/Z 224.0917 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26330686 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a59-2900000000-394eefe9ba37647ae8b6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0336 C5H5O+ 1 81.0335 0.92 + 109.0285 C6H5O2+ 1 109.0284 1.19 + 132.0808 C9H10N+ 1 132.0808 0.52 + 133.0887 C9H11N+ 1 133.0886 0.87 + 148.1122 C10H14N+ 1 148.1121 0.83 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 81.0336 8474.5 454 + 109.0285 18607.5 999 + 132.0808 2526.5 135 + 133.0887 4817.8 258 + 148.1122 5069.8 272 +// diff --git a/UFZ/MSBNK-UFZ-WANA0159237762PH.txt b/UFZ/MSBNK-UFZ-WANA0159237762PH.txt new file mode 100644 index 00000000000..c8b93120564 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0159237762PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA0159237762PH +RECORD_TITLE: Bendiocarb; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bendiocarb +CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13NO4 +CH$EXACT_MASS: 223.084457896 +CH$SMILES: CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2 +CH$IUPAC: InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13) +CH$LINK: CAS 23370-76-5 +CH$LINK: CHEBI 34556 +CH$LINK: KEGG C14433 +CH$LINK: PUBCHEM CID:2314 +CH$LINK: INCHIKEY XEGGRYVFLWGFHI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2224 +CH$LINK: COMPTOX DTXSID9032327 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.899 min +MS$FOCUSED_ION: BASE_PEAK 224.0926 +MS$FOCUSED_ION: PRECURSOR_M/Z 224.0917 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26330686 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-1900000000-092116e73a309b1c4155 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0337 C5H5O+ 1 81.0335 2.24 + 109.0287 C6H5O2+ 1 109.0284 3.08 + 132.081 C9H10N+ 1 132.0808 1.56 + 133.089 C9H11N+ 1 133.0886 2.82 + 148.1127 C10H14N+ 1 148.1121 4.12 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 81.0337 3543 602 + 109.0287 5873.9 999 + 132.081 4324.5 735 + 133.089 5798.5 986 + 148.1127 3019.6 513 +// diff --git a/UFZ/MSBNK-UFZ-WANA015925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA015925AF82PH.txt new file mode 100644 index 00000000000..b4b813b5eee --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA015925AF82PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA015925AF82PH +RECORD_TITLE: Bendiocarb; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bendiocarb +CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H13NO4 +CH$EXACT_MASS: 223.084457896 +CH$SMILES: CNC(=O)OC1=CC=CC2=C1OC(C)(C)O2 +CH$IUPAC: InChI=1S/C11H13NO4/c1-11(2)15-8-6-4-5-7(9(8)16-11)14-10(13)12-3/h4-6H,1-3H3,(H,12,13) +CH$LINK: CAS 23370-76-5 +CH$LINK: CHEBI 34556 +CH$LINK: KEGG C14433 +CH$LINK: PUBCHEM CID:2314 +CH$LINK: INCHIKEY XEGGRYVFLWGFHI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2224 +CH$LINK: COMPTOX DTXSID9032327 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.899 min +MS$FOCUSED_ION: BASE_PEAK 224.0926 +MS$FOCUSED_ION: PRECURSOR_M/Z 224.0917 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26330686 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-2900000000-335795e122ef2c870b63 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0339 C5H5O+ 1 81.0335 4.5 + 132.0813 C9H10N+ 1 132.0808 3.88 + 133.0892 C9H11N+ 1 133.0886 4.54 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 81.0339 3873.1 564 + 132.0813 4772.2 695 + 133.0892 6858.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA016001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA016001AD6CPH.txt new file mode 100644 index 00000000000..e6d8bfb3551 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA016001AD6CPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA016001AD6CPH +RECORD_TITLE: N-Butylbenzenesulfonamide; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Butylbenzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H15NO2S +CH$EXACT_MASS: 213.08234972 +CH$SMILES: CCCCNS(=O)(=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 +CH$LINK: CAS 3622-84-2 +CH$LINK: CHEBI 44237 +CH$LINK: PUBCHEM CID:19241 +CH$LINK: INCHIKEY IPRJXAGUEGOFGG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18156 +CH$LINK: COMPTOX DTXSID7027540 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.655 min +MS$FOCUSED_ION: BASE_PEAK 204.1029 +MS$FOCUSED_ION: PRECURSOR_M/Z 214.0896 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14267251 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0590000000-76b4ddc4fc194d11d52f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0807 C4H10N+ 1 72.0808 -1.11 + 77.0385 C6H5+ 1 77.0386 -0.54 + 141.0006 C6H5O2S+ 1 141.0005 0.83 + 158.0271 C6H8NO2S+ 1 158.027 0.49 + 214.0897 C10H16NO2S+ 1 214.0896 0.55 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 72.0807 10052.8 4 + 77.0385 35461.1 17 + 141.0006 376634.4 185 + 158.0271 799996.4 394 + 214.0897 2024422.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA016003B085PH.txt b/UFZ/MSBNK-UFZ-WANA016003B085PH.txt new file mode 100644 index 00000000000..4c5a7693911 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA016003B085PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA016003B085PH +RECORD_TITLE: N-Butylbenzenesulfonamide; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Butylbenzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H15NO2S +CH$EXACT_MASS: 213.08234972 +CH$SMILES: CCCCNS(=O)(=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 +CH$LINK: CAS 3622-84-2 +CH$LINK: CHEBI 44237 +CH$LINK: PUBCHEM CID:19241 +CH$LINK: INCHIKEY IPRJXAGUEGOFGG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18156 +CH$LINK: COMPTOX DTXSID7027540 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.655 min +MS$FOCUSED_ION: BASE_PEAK 204.1029 +MS$FOCUSED_ION: PRECURSOR_M/Z 214.0896 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14267251 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-06r6-1940000000-82f05242c4733f820aaa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0807 C4H10N+ 1 72.0808 -1.64 + 77.0385 C6H5+ 1 77.0386 -1.03 + 95.0492 C6H7O+ 1 95.0491 0.62 + 141.0005 C6H5O2S+ 1 141.0005 0.51 + 158.0271 C6H8NO2S+ 1 158.027 0.2 + 214.0897 C10H16NO2S+ 1 214.0896 0.4 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 72.0807 15014.5 28 + 77.0385 136312.8 258 + 95.0492 12232.8 23 + 141.0005 527154 999 + 158.0271 496957.4 941 + 214.0897 474693.6 899 +// diff --git a/UFZ/MSBNK-UFZ-WANA016005070APH.txt b/UFZ/MSBNK-UFZ-WANA016005070APH.txt new file mode 100644 index 00000000000..ea4750c970b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA016005070APH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA016005070APH +RECORD_TITLE: N-Butylbenzenesulfonamide; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Butylbenzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H15NO2S +CH$EXACT_MASS: 213.08234972 +CH$SMILES: CCCCNS(=O)(=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C10H15NO2S/c1-2-3-9-11-14(12,13)10-7-5-4-6-8-10/h4-8,11H,2-3,9H2,1H3 +CH$LINK: CAS 3622-84-2 +CH$LINK: CHEBI 44237 +CH$LINK: PUBCHEM CID:19241 +CH$LINK: INCHIKEY IPRJXAGUEGOFGG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 18156 +CH$LINK: COMPTOX DTXSID7027540 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.655 min +MS$FOCUSED_ION: BASE_PEAK 204.1029 +MS$FOCUSED_ION: PRECURSOR_M/Z 214.0896 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14267251 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-054o-3900000000-728a15c4383b8bcb9b23 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0806 C4H10N+ 1 72.0808 -1.96 + 77.0385 C6H5+ 1 77.0386 -1.13 + 95.0492 C6H7O+ 1 95.0491 0.38 + 102.0006 C3H4NOS+ 1 102.0008 -1.61 + 141.0005 C6H5O2S+ 1 141.0005 0.51 + 158.0271 C6H8NO2S+ 1 158.027 0.2 + 214.0897 C10H16NO2S+ 1 214.0896 0.4 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 72.0806 23404.2 36 + 77.0385 369858.7 579 + 95.0492 44173 69 + 102.0006 2294.2 3 + 141.0005 638052.9 999 + 158.0271 396626.1 620 + 214.0897 88350.8 138 +// diff --git a/UFZ/MSBNK-UFZ-WANA016201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA016201AD6CPH.txt new file mode 100644 index 00000000000..a047d798ad9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA016201AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA016201AD6CPH +RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diazepam +CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13ClN2O +CH$EXACT_MASS: 284.071640716 +CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +CH$LINK: CAS 439-14-5 +CH$LINK: CHEBI 49575 +CH$LINK: KEGG C06948 +CH$LINK: PUBCHEM CID:3016 +CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2908 +CH$LINK: COMPTOX DTXSID4020406 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.915 min +MS$FOCUSED_ION: BASE_PEAK 372.2329 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 50755136 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0090000000-ecb6bb462d05417ccaab +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 285.0786 C16H14ClN2O+ 1 285.0789 -1.19 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 285.0786 8074289.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA016203B085PH.txt b/UFZ/MSBNK-UFZ-WANA016203B085PH.txt new file mode 100644 index 00000000000..ca0f0b24fd3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA016203B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA016203B085PH +RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diazepam +CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13ClN2O +CH$EXACT_MASS: 284.071640716 +CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +CH$LINK: CAS 439-14-5 +CH$LINK: CHEBI 49575 +CH$LINK: KEGG C06948 +CH$LINK: PUBCHEM CID:3016 +CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2908 +CH$LINK: COMPTOX DTXSID4020406 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.915 min +MS$FOCUSED_ION: BASE_PEAK 372.2329 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 50755136 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0090000000-439e2493aeed40476bad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 285.0787 C16H14ClN2O+ 1 285.0789 -0.86 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 285.0787 9661546 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA016205070APH.txt b/UFZ/MSBNK-UFZ-WANA016205070APH.txt new file mode 100644 index 00000000000..21ced5c2538 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA016205070APH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA016205070APH +RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diazepam +CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13ClN2O +CH$EXACT_MASS: 284.071640716 +CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +CH$LINK: CAS 439-14-5 +CH$LINK: CHEBI 49575 +CH$LINK: KEGG C06948 +CH$LINK: PUBCHEM CID:3016 +CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2908 +CH$LINK: COMPTOX DTXSID4020406 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.915 min +MS$FOCUSED_ION: BASE_PEAK 372.2329 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 50755136 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0090000000-99850fd1c75b3bdb7d44 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0334 C7H5O+ 1 105.0335 -0.8 + 154.0418 C8H9ClN+ 2 154.0418 0.04 + 182.0363 C9H9ClNO+ 1 182.0367 -2.3 + 222.115 C15H14N2+ 1 222.1151 -0.69 + 228.0574 C14H11ClN+ 1 228.0575 -0.02 + 257.0837 C15H14ClN2+ 1 257.084 -1 + 285.0786 C16H14ClN2O+ 1 285.0789 -1.19 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 105.0334 25824.1 3 + 154.0418 43609.8 6 + 182.0363 25403.7 3 + 222.115 16726 2 + 228.0574 18604.2 2 + 257.0837 85771.4 12 + 285.0786 6758890.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA016211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA016211C9CFPH.txt new file mode 100644 index 00000000000..1bccf71305a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA016211C9CFPH.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-UFZ-WANA016211C9CFPH +RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diazepam +CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13ClN2O +CH$EXACT_MASS: 284.071640716 +CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +CH$LINK: CAS 439-14-5 +CH$LINK: CHEBI 49575 +CH$LINK: KEGG C06948 +CH$LINK: PUBCHEM CID:3016 +CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2908 +CH$LINK: COMPTOX DTXSID4020406 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.925 min +MS$FOCUSED_ION: BASE_PEAK 372.2332 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32794984 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0190000000-8980db67744e26413d50 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0543 C7H7+ 1 91.0542 0.62 + 105.0335 C7H5O+ 2 105.0335 0.24 + 147.068 C9H9NO+ 2 147.0679 0.88 + 154.0418 C8H9ClN+ 2 154.0418 0.18 + 167.0134 C8H6ClNO+ 1 167.0132 1.06 + 172.0634 C10H8N2O+ 1 172.0631 1.73 + 179.037 C9H8ClN2+ 2 179.0371 -0.1 + 180.0211 C9H7ClNO+ 1 180.0211 0.28 + 182.0368 C9H9ClNO+ 1 182.0367 0.3 + 193.0887 C14H11N+ 1 193.0886 0.55 + 207.0324 C10H8ClN2O+ 1 207.032 1.93 + 221.1073 C15H13N2+ 1 221.1073 0.02 + 222.1152 C15H14N2+ 1 222.1151 0.3 + 227.0496 C14H10ClN+ 1 227.0496 -0.06 + 228.0575 C14H11ClN+ 1 228.0575 0.35 + 230.0733 C14H13ClN+ 1 230.0731 0.89 + 241.0529 C14H10ClN2+ 1 241.0527 0.95 + 255.0679 C15H12ClN2+ 1 255.0684 -1.58 + 256.0768 C15H13ClN2+ 1 256.0762 2.61 + 257.0841 C15H14ClN2+ 1 257.084 0.29 + 285.079 C16H14ClN2O+ 1 285.0789 0.12 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 91.0543 29809 4 + 105.0335 115252.3 18 + 147.068 8465 1 + 154.0418 475167.2 76 + 167.0134 12248.2 1 + 172.0634 16045.3 2 + 179.037 28775.9 4 + 180.0211 39810.3 6 + 182.0368 184908.2 29 + 193.0887 96001.6 15 + 207.0324 16980.4 2 + 221.1073 17910.4 2 + 222.1152 209106.3 33 + 227.0496 8057.3 1 + 228.0575 261258.8 41 + 230.0733 8737.3 1 + 241.0529 16040.5 2 + 255.0679 15009 2 + 256.0768 7969.3 1 + 257.0841 635327.9 101 + 285.079 6231260 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA016213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA016213D9F1PH.txt new file mode 100644 index 00000000000..0c1e9e54302 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA016213D9F1PH.txt @@ -0,0 +1,126 @@ +ACCESSION: MSBNK-UFZ-WANA016213D9F1PH +RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diazepam +CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13ClN2O +CH$EXACT_MASS: 284.071640716 +CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +CH$LINK: CAS 439-14-5 +CH$LINK: CHEBI 49575 +CH$LINK: KEGG C06948 +CH$LINK: PUBCHEM CID:3016 +CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2908 +CH$LINK: COMPTOX DTXSID4020406 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.925 min +MS$FOCUSED_ION: BASE_PEAK 372.2332 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32794984 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0490000000-996941e4dc061fb33d8b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0285 C2H4NO+ 1 58.0287 -3.75 + 91.0542 C7H7+ 1 91.0542 -0.13 + 104.0494 C7H6N+ 1 104.0495 -0.7 + 105.0335 C7H5O+ 2 105.0335 -0.05 + 116.0495 C8H6N+ 1 116.0495 0.14 + 117.0571 C8H7N+ 1 117.0573 -1.68 + 118.065 C8H8N+ 1 118.0651 -1.47 + 141.034 C7H8ClN+ 2 141.034 0.15 + 144.044 C9H6NO+ 1 144.0444 -3.02 + 147.0679 C9H9NO+ 2 147.0679 -0.06 + 150.0106 C8H5ClN+ 2 150.0105 0.42 + 152.0262 C8H7ClN+ 2 152.0262 0 + 154.0418 C8H9ClN+ 2 154.0418 0.08 + 164.0262 C9H7ClN+ 2 164.0262 0.01 + 167.0133 C8H6ClNO+ 1 167.0132 0.14 + 172.0631 C10H8N2O+ 1 172.0631 -0.13 + 179.0371 C9H8ClN2+ 2 179.0371 0.16 + 180.0211 C9H7ClNO+ 1 180.0211 0.03 + 182.0367 C9H9ClNO+ 1 182.0367 -0.12 + 193.0886 C14H11N+ 1 193.0886 0.16 + 204.081 C15H10N+ 1 204.0808 0.94 + 205.0887 C15H11N+ 1 205.0886 0.35 + 207.0318 C10H8ClN2O+ 1 207.032 -0.72 + 216.0575 C13H11ClN+ 2 216.0575 0.41 + 220.0997 C15H12N2+ 1 220.0995 0.84 + 221.0837 C15H11NO+ 2 221.0835 0.66 + 221.1073 C15H13N2+ 1 221.1073 0.09 + 222.1152 C15H14N2+ 1 222.1151 0.3 + 226.0421 C14H9ClN+ 1 226.0418 1.15 + 227.0497 C14H10ClN+ 1 227.0496 0.41 + 228.0575 C14H11ClN+ 1 228.0575 0.08 + 230.0731 C14H13ClN+ 1 230.0731 -0.1 + 240.0577 C15H11ClN+ 1 240.0575 0.93 + 241.0527 C14H10ClN2+ 1 241.0527 0.19 + 242.061 C14H11ClN2+ 1 242.0605 1.77 + 243.0691 C14H12ClN2+ 1 243.0684 2.9 + 255.0684 C15H12ClN2+ 1 255.0684 0.22 + 256.0769 C15H13ClN2+ 1 256.0762 2.84 + 257.084 C15H14ClN2+ 1 257.084 -0.07 + 285.0789 C16H14ClN2O+ 1 285.0789 -0.09 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 58.0285 14413.9 5 + 91.0542 99717.1 39 + 104.0494 12427 4 + 105.0335 131021.3 52 + 116.0495 18175 7 + 117.0571 12007.3 4 + 118.065 5580.9 2 + 141.034 18566.3 7 + 144.044 11880.8 4 + 147.0679 29792.7 11 + 150.0106 11997.2 4 + 152.0262 17156.6 6 + 154.0418 964054.3 382 + 164.0262 7277.3 2 + 167.0133 55863.5 22 + 172.0631 88141.5 34 + 179.0371 70129.2 27 + 180.0211 81468.8 32 + 182.0367 215022 85 + 193.0886 399326.2 158 + 204.081 10536.4 4 + 205.0887 8765.9 3 + 207.0318 25468.6 10 + 216.0575 35054.9 13 + 220.0997 8622.6 3 + 221.0837 6602.2 2 + 221.1073 48391 19 + 222.1152 508425.4 201 + 226.0421 13623.2 5 + 227.0497 35682.2 14 + 228.0575 567102.2 225 + 230.0731 35068.8 13 + 240.0577 11931.3 4 + 241.0527 70107.9 27 + 242.061 22907.5 9 + 243.0691 12202.9 4 + 255.0684 54973.2 21 + 256.0769 12004.7 4 + 257.084 810289.3 321 + 285.0789 2516848.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0162155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0162155BE0PH.txt new file mode 100644 index 00000000000..f675cf0fe40 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0162155BE0PH.txt @@ -0,0 +1,146 @@ +ACCESSION: MSBNK-UFZ-WANA0162155BE0PH +RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diazepam +CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13ClN2O +CH$EXACT_MASS: 284.071640716 +CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +CH$LINK: CAS 439-14-5 +CH$LINK: CHEBI 49575 +CH$LINK: KEGG C06948 +CH$LINK: PUBCHEM CID:3016 +CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2908 +CH$LINK: COMPTOX DTXSID4020406 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.925 min +MS$FOCUSED_ION: BASE_PEAK 372.2332 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32794984 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0ukl-0890000000-c44696cbfaa887eac82d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0285 C2H4NO+ 1 58.0287 -4.14 + 91.0542 C7H7+ 1 91.0542 -0.13 + 104.0496 C7H6N+ 1 104.0495 0.91 + 105.0335 C7H5O+ 2 105.0335 -0.27 + 113.0157 C6H6Cl+ 1 113.0153 4.08 + 116.0495 C8H6N+ 1 116.0495 -0.12 + 117.0573 C8H7N+ 1 117.0573 -0.05 + 118.0651 C8H8N+ 1 118.0651 0.14 + 119.0729 C8H9N+ 1 119.073 -0.11 + 125.0154 C7H6Cl+ 1 125.0153 1.17 + 138.9944 C7H4ClO+ 1 138.9945 -0.56 + 140.0262 C7H7ClN+ 2 140.0262 0.16 + 141.0339 C7H8ClN+ 2 141.034 -0.28 + 144.0443 C9H6NO+ 2 144.0444 -0.9 + 146.0603 C9H8NO+ 2 146.06 1.62 + 147.0678 C9H9NO+ 2 147.0679 -0.16 + 150.0105 C8H5ClN+ 2 150.0105 0.21 + 152.0262 C8H7ClN+ 2 152.0262 0.3 + 154.0418 C8H9ClN+ 2 154.0418 -0.02 + 164.0259 C9H7ClN+ 2 164.0262 -1.48 + 167.0133 C8H6ClNO+ 1 167.0132 0.33 + 172.0631 C10H8N2O+ 1 172.0631 0.14 + 179.0371 C9H8ClN2+ 2 179.0371 0.24 + 180.021 C9H7ClNO+ 1 180.0211 -0.4 + 182.0367 C9H9ClNO+ 1 182.0367 -0.21 + 192.0806 C14H10N+ 1 192.0808 -1.13 + 193.0886 C14H11N+ 1 193.0886 0.16 + 194.0967 C14H12N+ 1 194.0964 1.58 + 204.0807 C15H10N+ 1 204.0808 -0.19 + 205.0885 C15H11N+ 1 205.0886 -0.47 + 206.0842 C14H10N2+ 1 206.0838 1.56 + 207.0326 C10H8ClN2O+ 1 207.032 3.26 + 216.0574 C13H11ClN+ 2 216.0575 -0.16 + 220.0989 C15H12N2+ 1 220.0995 -2.63 + 221.0834 C15H11NO+ 2 221.0835 -0.58 + 221.1074 C15H13N2+ 1 221.1073 0.22 + 222.1152 C15H14N2+ 1 222.1151 0.16 + 226.0419 C14H9ClN+ 1 226.0418 0.47 + 227.0496 C14H10ClN+ 1 227.0496 -0.19 + 228.0574 C14H11ClN+ 1 228.0575 -0.05 + 230.0731 C14H13ClN+ 1 230.0731 -0.1 + 240.0575 C15H11ClN+ 1 240.0575 0.04 + 241.0527 C14H10ClN2+ 1 241.0527 0.19 + 242.0606 C14H11ClN2+ 1 242.0605 0.45 + 243.0683 C14H12ClN2+ 1 243.0684 -0.11 + 250.1105 C16H14N2O+ 1 250.1101 1.72 + 255.0685 C15H12ClN2+ 1 255.0684 0.45 + 256.0766 C15H13ClN2+ 1 256.0762 1.53 + 257.0839 C15H14ClN2+ 1 257.084 -0.3 + 285.0789 C16H14ClN2O+ 1 285.0789 -0.2 +PK$NUM_PEAK: 50 +PK$PEAK: m/z int. rel.int. + 58.0285 25435.9 22 + 91.0542 153275 136 + 104.0496 17983.3 16 + 105.0335 78313.6 69 + 113.0157 4237.2 3 + 116.0495 33944.4 30 + 117.0573 39400.7 35 + 118.0651 19544.1 17 + 119.0729 10766.5 9 + 125.0154 20272.1 18 + 138.9944 8112.4 7 + 140.0262 12955 11 + 141.0339 32436.3 28 + 144.0443 13178.1 11 + 146.0603 7642.2 6 + 147.0678 48771.4 43 + 150.0105 23811.1 21 + 152.0262 24586.5 21 + 154.0418 1120207 999 + 164.0259 6175.4 5 + 167.0133 94379 84 + 172.0631 139555.8 124 + 179.0371 111387 99 + 180.021 91991.3 82 + 182.0367 116803.2 104 + 192.0806 8811.9 7 + 193.0886 773297.6 689 + 194.0967 15185.6 13 + 204.0807 21990 19 + 205.0885 20471.5 18 + 206.0842 11371.6 10 + 207.0326 13085.1 11 + 216.0574 64374.5 57 + 220.0989 16226.9 14 + 221.0834 17255.6 15 + 221.1074 74416.7 66 + 222.1152 649627.8 579 + 226.0419 26023 23 + 227.0496 78355 69 + 228.0574 515329.4 459 + 230.0731 39616.8 35 + 240.0575 20713.8 18 + 241.0527 153109.9 136 + 242.0606 39742.4 35 + 243.0683 14199.1 12 + 250.1105 6237.7 5 + 255.0685 100743.6 89 + 256.0766 10533.1 9 + 257.0839 463397.1 413 + 285.0789 677539.4 604 +// diff --git a/UFZ/MSBNK-UFZ-WANA0162213166PH.txt b/UFZ/MSBNK-UFZ-WANA0162213166PH.txt new file mode 100644 index 00000000000..c0a9587b1b3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0162213166PH.txt @@ -0,0 +1,214 @@ +ACCESSION: MSBNK-UFZ-WANA0162213166PH +RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diazepam +CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13ClN2O +CH$EXACT_MASS: 284.071640716 +CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +CH$LINK: CAS 439-14-5 +CH$LINK: CHEBI 49575 +CH$LINK: KEGG C06948 +CH$LINK: PUBCHEM CID:3016 +CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2908 +CH$LINK: COMPTOX DTXSID4020406 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.936 min +MS$FOCUSED_ION: BASE_PEAK 372.2328 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 40472192 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f6x-0950000000-acda4e489bfbf6cc725a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0285 C2H4NO+ 1 58.0287 -4.23 + 77.0386 C6H5+ 1 77.0386 0.28 + 79.0541 C6H7+ 1 79.0542 -1.71 + 89.0385 C7H5+ 1 89.0386 -1.08 + 91.0542 C7H7+ 1 91.0542 -0.57 + 104.0495 C7H6N+ 1 104.0495 -0.2 + 105.0334 C7H5O+ 1 105.0335 -0.43 + 105.0447 C6H5N2+ 1 105.0447 0.05 + 106.0652 C7H8N+ 1 106.0651 0.81 + 113.0153 C6H6Cl+ 1 113.0153 0.58 + 114.0105 C5H5ClN+ 2 114.0105 -0.13 + 116.0494 C8H6N+ 1 116.0495 -0.37 + 117.0572 C8H7N+ 1 117.0573 -0.43 + 118.0651 C8H8N+ 1 118.0651 -0.37 + 119.0608 C7H7N2+ 1 119.0604 3.69 + 119.0729 C8H9N+ 1 119.073 -0.11 + 125.0152 C7H6Cl+ 1 125.0153 -0.28 + 126.0229 C7H7Cl+ 1 126.0231 -1.67 + 127.0307 C7H8Cl+ 1 127.0309 -1.9 + 131.0603 C8H7N2+ 1 131.0604 -0.5 + 138.0107 C7H5ClN+ 1 138.0105 1.54 + 138.9948 C7H4ClO+ 1 138.9945 1.67 + 139.0181 C7H6ClN+ 2 139.0183 -1.45 + 140.0261 C7H7ClN+ 2 140.0262 -0.46 + 141.0339 C7H8ClN+ 2 141.034 -0.25 + 143.0604 C9H7N2+ 1 143.0604 0.25 + 144.0444 C9H6NO+ 2 144.0444 0.28 + 144.0682 C9H8N2+ 1 144.0682 -0.08 + 145.0761 C9H9N2+ 1 145.076 0.24 + 146.0603 C9H8NO+ 2 146.06 1.53 + 147.0678 C9H9NO+ 2 147.0679 -0.14 + 150.0105 C8H5ClN+ 2 150.0105 0.13 + 151.0185 C8H6ClN+ 2 151.0183 0.93 + 152.0263 C8H7ClN+ 2 152.0262 0.82 + 153.0217 C7H6ClN2+ 1 153.0214 2.12 + 154.0418 C8H9ClN+ 2 154.0418 -0.2 + 164.026 C9H7ClN+ 2 164.0262 -1.06 + 165.0212 C8H6ClN2+ 2 165.0214 -1.12 + 165.0699 C13H9+ 1 165.0699 0.1 + 166.0289 C8H7ClN2+ 2 166.0292 -2.21 + 166.0782 C13H10+ 1 166.0777 2.77 + 167.0132 C8H6ClNO+ 1 167.0132 -0.15 + 168.0215 C8H7ClNO+ 1 168.0211 2.4 + 172.0631 C10H8N2O+ 1 172.0631 -0.06 + 177.0213 C9H6ClN2+ 2 177.0214 -0.5 + 179.037 C9H8ClN2+ 2 179.0371 -0.15 + 180.021 C9H7ClNO+ 1 180.0211 -0.29 + 180.0807 C13H10N+ 1 180.0808 -0.2 + 181.0886 C13H11N+ 1 181.0886 -0.2 + 182.0366 C9H9ClNO+ 1 182.0367 -0.44 + 190.0659 C14H8N+ 1 190.0651 3.94 + 191.073 C14H9N+ 1 191.073 0.01 + 192.0809 C14H10N+ 1 192.0808 0.49 + 193.0886 C14H11N+ 1 193.0886 -0.13 + 194.0964 C14H12N+ 1 194.0964 -0.05 + 195.1039 C14H13N+ 1 195.1043 -1.92 + 204.0806 C15H10N+ 1 204.0808 -0.8 + 205.0885 C15H11N+ 1 205.0886 -0.35 + 206.0839 C14H10N2+ 1 206.0838 0.2 + 206.0965 C15H12N+ 1 206.0964 0.55 + 207.0319 C10H8ClN2O+ 1 207.032 -0.46 + 207.0917 C14H11N2+ 1 207.0917 -0.02 + 208.1002 C14H12N2+ 1 208.0995 3.14 + 213.0326 C16H5O+ 1 213.0335 -3.98 + 216.0574 C13H11ClN+ 2 216.0575 -0.08 + 220.0995 C15H12N2+ 1 220.0995 0.21 + 221.0836 C15H11NO+ 2 221.0835 0.59 + 221.1073 C15H13N2+ 1 221.1073 -0.27 + 222.1151 C15H14N2+ 1 222.1151 -0.33 + 223.099 C15H13NO+ 1 223.0992 -0.71 + 226.0417 C14H9ClN+ 1 226.0418 -0.49 + 227.0496 C14H10ClN+ 1 227.0496 -0.21 + 228.0574 C14H11ClN+ 1 228.0575 -0.4 + 230.073 C14H13ClN+ 1 230.0731 -0.52 + 239.0363 C14H8ClN2+ 1 239.0371 -3 + 240.0575 C15H11ClN+ 1 240.0575 0.06 + 241.0527 C14H10ClN2+ 1 241.0527 -0.12 + 242.0612 C14H11ClN2+ 1 242.0605 2.72 + 243.0691 C14H12ClN2+ 1 243.0684 3.09 + 249.1033 C16H13N2O+ 1 249.1022 4.34 + 255.0683 C15H12ClN2+ 1 255.0684 -0.19 + 257.0838 C15H14ClN2+ 1 257.084 -0.89 + 269.0475 C15H10ClN2O+ 1 269.0476 -0.33 + 285.0787 C16H14ClN2O+ 1 285.0789 -0.89 +PK$NUM_PEAK: 84 +PK$PEAK: m/z int. rel.int. + 58.0285 70323.2 29 + 77.0386 11544.5 4 + 79.0541 10310.4 4 + 89.0385 7622.9 3 + 91.0542 500584.6 212 + 104.0495 68438.3 29 + 105.0334 103327.5 43 + 105.0447 10731.7 4 + 106.0652 15995.1 6 + 113.0153 21225.3 8 + 114.0105 7342.1 3 + 116.0494 127525.7 54 + 117.0572 189101.4 80 + 118.0651 107075.8 45 + 119.0608 9046.7 3 + 119.0729 77647.6 32 + 125.0152 169858.8 71 + 126.0229 16977.5 7 + 127.0307 19099.2 8 + 131.0603 27337.9 11 + 138.0107 35214 14 + 138.9948 21769.2 9 + 139.0181 36328.2 15 + 140.0261 44224.9 18 + 141.0339 83068.3 35 + 143.0604 68491.7 29 + 144.0444 19714.4 8 + 144.0682 76107.3 32 + 145.0761 21055.4 8 + 146.0603 10351 4 + 147.0678 106500.9 45 + 150.0105 97582.4 41 + 151.0185 16137.3 6 + 152.0263 78142.9 33 + 153.0217 6997.8 2 + 154.0418 2357319.2 999 + 164.026 15546.6 6 + 165.0212 23570.6 9 + 165.0699 34311.8 14 + 166.0289 7584.5 3 + 166.0782 15699.1 6 + 167.0132 189703.8 80 + 168.0215 9245.5 3 + 172.0631 328551 139 + 177.0213 55906.3 23 + 179.037 299096.7 126 + 180.021 171247.4 72 + 180.0807 38088.7 16 + 181.0886 24782.6 10 + 182.0366 102342.9 43 + 190.0659 6660.9 2 + 191.073 46499.5 19 + 192.0809 53690.4 22 + 193.0886 2310134.2 979 + 194.0964 64240.8 27 + 195.1039 22922.4 9 + 204.0806 96148.7 40 + 205.0885 63782.1 27 + 206.0839 81850.4 34 + 206.0965 14586.6 6 + 207.0319 10853.6 4 + 207.0917 143744.3 60 + 208.1002 18140.1 7 + 213.0326 6185.7 2 + 216.0574 146873.5 62 + 220.0995 29435.2 12 + 221.0836 51588.9 21 + 221.1073 205570.7 87 + 222.1151 1320468.2 559 + 223.099 14786.4 6 + 226.0417 62616.1 26 + 227.0496 239175.4 101 + 228.0574 709595.6 300 + 230.073 72992.8 30 + 239.0363 10870.9 4 + 240.0575 52415 22 + 241.0527 535862.9 227 + 242.0612 76024 32 + 243.0691 12334.1 5 + 249.1033 8622 3 + 255.0683 252978.2 107 + 257.0838 352668.2 149 + 269.0475 29736.5 12 + 285.0787 282717.5 119 +// diff --git a/UFZ/MSBNK-UFZ-WANA0162237762PH.txt b/UFZ/MSBNK-UFZ-WANA0162237762PH.txt new file mode 100644 index 00000000000..66c63a06173 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0162237762PH.txt @@ -0,0 +1,230 @@ +ACCESSION: MSBNK-UFZ-WANA0162237762PH +RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diazepam +CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13ClN2O +CH$EXACT_MASS: 284.071640716 +CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +CH$LINK: CAS 439-14-5 +CH$LINK: CHEBI 49575 +CH$LINK: KEGG C06948 +CH$LINK: PUBCHEM CID:3016 +CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2908 +CH$LINK: COMPTOX DTXSID4020406 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.936 min +MS$FOCUSED_ION: BASE_PEAK 372.2328 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 40472192 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f6x-0940000000-bf4e92f0a082dbf5294e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0285 C2H4NO+ 1 58.0287 -4.36 + 77.0385 C6H5+ 1 77.0386 -1.2 + 79.0542 C6H7+ 1 79.0542 0.13 + 89.0384 C7H5+ 1 89.0386 -1.85 + 90.0464 C7H6+ 1 90.0464 -0.31 + 91.0542 C7H7+ 1 91.0542 -0.4 + 104.0494 C7H6N+ 1 104.0495 -0.34 + 105.0335 C7H5O+ 2 105.0335 0.15 + 105.0447 C6H5N2+ 1 105.0447 0.12 + 113.0152 C6H6Cl+ 1 113.0153 -0.83 + 114.0103 C5H5ClN+ 2 114.0105 -1.73 + 116.0494 C8H6N+ 1 116.0495 -0.24 + 117.0572 C8H7N+ 1 117.0573 -0.43 + 118.0651 C8H8N+ 1 118.0651 -0.43 + 119.0606 C7H7N2+ 1 119.0604 1.64 + 119.0729 C8H9N+ 1 119.073 -0.31 + 122.9991 C7H4Cl+ 1 122.9996 -4.19 + 124.0075 C7H5Cl+ 1 124.0074 0.33 + 125.0152 C7H6Cl+ 1 125.0153 -0.22 + 126.023 C7H7Cl+ 1 126.0231 -0.52 + 127.0308 C7H8Cl+ 1 127.0309 -0.64 + 131.0603 C8H7N2+ 1 131.0604 -0.73 + 138.0104 C7H5ClN+ 2 138.0105 -0.68 + 138.9942 C7H4ClO+ 1 138.9945 -2.06 + 139.0059 C6H4ClN2+ 2 139.0058 0.77 + 139.0182 C7H6ClN+ 2 139.0183 -0.79 + 140.0261 C7H7ClN+ 2 140.0262 -0.35 + 141.0339 C7H8ClN+ 2 141.034 -0.36 + 143.0604 C9H7N2+ 1 143.0604 0.03 + 144.0445 C9H6NO+ 2 144.0444 0.92 + 144.0681 C9H8N2+ 1 144.0682 -0.4 + 145.076 C9H9N2+ 1 145.076 -0.29 + 146.0598 C9H8NO+ 2 146.06 -1.61 + 147.0678 C9H9NO+ 2 147.0679 -0.25 + 150.0105 C8H5ClN+ 2 150.0105 0.03 + 151.0183 C8H6ClN+ 2 151.0183 0.02 + 152.0261 C8H7ClN+ 2 152.0262 -0.09 + 153.021 C7H6ClN2+ 2 153.0214 -2.37 + 154.0418 C8H9ClN+ 2 154.0418 -0.1 + 157.0404 C9H5N2O+ 1 157.0396 4.57 + 162.0105 C9H5ClN+ 2 162.0105 -0.33 + 163.0059 C8H4ClN2+ 2 163.0058 1.2 + 164.026 C9H7ClN+ 2 164.0262 -1.06 + 165.0216 C8H6ClN2+ 2 165.0214 1.1 + 165.0699 C13H9+ 1 165.0699 0.38 + 166.0778 C13H10+ 1 166.0777 0.66 + 167.0133 C8H6ClNO+ 1 167.0132 0.13 + 168.0214 C8H7ClNO+ 1 168.0211 2.13 + 172.0631 C10H8N2O+ 1 172.0631 0.12 + 177.0213 C9H6ClN2+ 2 177.0214 -0.5 + 177.0694 C14H9+ 1 177.0699 -2.47 + 178.0776 C14H10+ 1 178.0777 -0.48 + 179.0371 C9H8ClN2+ 2 179.0371 0.1 + 180.021 C9H7ClNO+ 1 180.0211 -0.54 + 180.0809 C13H10N+ 1 180.0808 0.73 + 181.0883 C13H11N+ 1 181.0886 -1.8 + 182.0369 C9H9ClNO+ 1 182.0367 0.73 + 190.0651 C14H8N+ 1 190.0651 0.09 + 191.0728 C14H9N+ 1 191.073 -0.55 + 192.0809 C14H10N+ 1 192.0808 0.81 + 193.0886 C14H11N+ 1 193.0886 -0.05 + 194.0968 C14H12N+ 1 194.0964 1.76 + 195.1038 C14H13N+ 1 195.1043 -2.47 + 199.0308 C13H8Cl+ 1 199.0309 -0.62 + 204.0807 C15H10N+ 1 204.0808 -0.36 + 205.076 C14H9N2+ 1 205.076 -0.11 + 205.0886 C15H11N+ 1 205.0886 0.1 + 206.0838 C14H10N2+ 1 206.0838 -0.03 + 206.0967 C15H12N+ 1 206.0964 1.37 + 207.0917 C14H11N2+ 1 207.0917 0.13 + 208.0996 C14H12N2+ 1 208.0995 0.58 + 213.0341 C16H5O+ 2 213.0335 2.82 + 214.0419 C13H9ClN+ 2 214.0418 0.4 + 216.0575 C13H11ClN+ 2 216.0575 0.34 + 219.0914 C15H11N2+ 1 219.0917 -1.4 + 220.0996 C15H12N2+ 1 220.0995 0.62 + 221.0835 C15H11NO+ 2 221.0835 -0.24 + 221.1073 C15H13N2+ 1 221.1073 -0.34 + 222.1151 C15H14N2+ 1 222.1151 -0.26 + 226.0422 C14H9ClN+ 1 226.0418 1.67 + 227.0496 C14H10ClN+ 1 227.0496 -0.21 + 228.0574 C14H11ClN+ 1 228.0575 -0.34 + 230.0734 C14H13ClN+ 1 230.0731 1.47 + 239.0372 C14H8ClN2+ 1 239.0371 0.45 + 240.0573 C15H11ClN+ 1 240.0575 -0.45 + 241.0527 C14H10ClN2+ 1 241.0527 -0.12 + 242.0608 C14H11ClN2+ 1 242.0605 1.02 + 249.1026 C16H13N2O+ 1 249.1022 1.27 + 255.0684 C15H12ClN2+ 1 255.0684 0.17 + 257.0838 C15H14ClN2+ 1 257.084 -0.89 + 269.0477 C15H10ClN2O+ 1 269.0476 0.24 + 285.0785 C16H14ClN2O+ 1 285.0789 -1.53 +PK$NUM_PEAK: 92 +PK$PEAK: m/z int. rel.int. + 58.0285 65260.3 35 + 77.0385 23865 12 + 79.0542 10539.6 5 + 89.0384 21185 11 + 90.0464 14840.2 8 + 91.0542 501058.1 271 + 104.0494 81136.8 43 + 105.0335 52318.3 28 + 105.0447 16705.5 9 + 113.0152 29513 15 + 114.0103 11484.5 6 + 116.0494 133916.7 72 + 117.0572 241790.2 130 + 118.0651 160381.1 86 + 119.0606 13040.4 7 + 119.0729 127779.4 69 + 122.9991 6132.2 3 + 124.0075 8533 4 + 125.0152 277634.5 150 + 126.023 31528.4 17 + 127.0308 21503 11 + 131.0603 38438.4 20 + 138.0104 49725.5 26 + 138.9942 19244.2 10 + 139.0059 19229.6 10 + 139.0182 58974.6 31 + 140.0261 52179.8 28 + 141.0339 44194.8 23 + 143.0604 150416.3 81 + 144.0445 7011.3 3 + 144.0681 93382.6 50 + 145.076 26517.8 14 + 146.0598 9535 5 + 147.0678 75877 41 + 150.0105 98918.7 53 + 151.0183 28351.7 15 + 152.0261 72561 39 + 153.021 7356.1 3 + 154.0418 1454030.6 787 + 157.0404 5691.1 3 + 162.0105 9864.6 5 + 163.0059 21740.2 11 + 164.026 10772.2 5 + 165.0216 25086.9 13 + 165.0699 72018.1 39 + 166.0778 27641 14 + 167.0133 99499.7 53 + 168.0214 9670.4 5 + 172.0631 175923.5 95 + 177.0213 86095.1 46 + 177.0694 6462.5 3 + 178.0776 7139.7 3 + 179.0371 215135.2 116 + 180.021 95667.9 51 + 180.0809 75432.4 40 + 181.0883 24641.3 13 + 182.0369 26661.6 14 + 190.0651 12196.8 6 + 191.0728 60403.6 32 + 192.0809 104073.4 56 + 193.0886 1844066.9 999 + 194.0968 78920 42 + 195.1038 11981.2 6 + 199.0308 16741.2 9 + 204.0807 116966.8 63 + 205.076 21655.4 11 + 205.0886 44744.1 24 + 206.0838 164150.9 88 + 206.0967 17941.9 9 + 207.0917 194255.4 105 + 208.0996 15449.4 8 + 213.0341 7248.2 3 + 214.0419 19670.2 10 + 216.0575 81901.2 44 + 219.0914 12996.9 7 + 220.0996 24238.6 13 + 221.0835 46542.9 25 + 221.1073 182135.6 98 + 222.1151 659702.9 357 + 226.0422 32738.5 17 + 227.0496 188654.4 102 + 228.0574 275038.2 148 + 230.0734 31565.8 17 + 239.0372 19029.1 10 + 240.0573 17722.1 9 + 241.0527 561904 304 + 242.0608 51800.1 28 + 249.1026 7677.1 4 + 255.0684 149793.1 81 + 257.0838 59766.8 32 + 269.0477 24401.8 13 + 285.0785 28903.4 15 +// diff --git a/UFZ/MSBNK-UFZ-WANA016225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA016225AF82PH.txt new file mode 100644 index 00000000000..9070d9e1e91 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA016225AF82PH.txt @@ -0,0 +1,222 @@ +ACCESSION: MSBNK-UFZ-WANA016225AF82PH +RECORD_TITLE: Diazepam; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diazepam +CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13ClN2O +CH$EXACT_MASS: 284.071640716 +CH$SMILES: CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3 +CH$LINK: CAS 439-14-5 +CH$LINK: CHEBI 49575 +CH$LINK: KEGG C06948 +CH$LINK: PUBCHEM CID:3016 +CH$LINK: INCHIKEY AAOVKJBEBIDNHE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2908 +CH$LINK: COMPTOX DTXSID4020406 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.936 min +MS$FOCUSED_ION: BASE_PEAK 372.2328 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.0789 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 40472192 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-1930000000-358f55baa3a116b23e61 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0285 C2H4NO+ 1 58.0287 -3.9 + 77.0385 C6H5+ 1 77.0386 -0.61 + 79.0543 C6H7+ 1 79.0542 0.32 + 89.0386 C7H5+ 1 89.0386 -0.05 + 90.0464 C7H6+ 1 90.0464 -0.31 + 91.0542 C7H7+ 1 91.0542 -0.32 + 104.0495 C7H6N+ 1 104.0495 0.1 + 105.0335 C7H5O+ 2 105.0335 0.29 + 105.0448 C6H5N2+ 1 105.0447 0.34 + 106.0652 C7H8N+ 1 106.0651 0.95 + 113.0153 C6H6Cl+ 1 113.0153 0.31 + 114.0103 C5H5ClN+ 2 114.0105 -2.13 + 116.0494 C8H6N+ 1 116.0495 -0.3 + 117.0573 C8H7N+ 1 117.0573 -0.11 + 118.0651 C8H8N+ 1 118.0651 -0.24 + 119.0603 C7H7N2+ 1 119.0604 -0.22 + 119.0729 C8H9N+ 1 119.073 -0.31 + 122.9995 C7H4Cl+ 1 122.9996 -1.09 + 124.0075 C7H5Cl+ 1 124.0074 0.7 + 125.0152 C7H6Cl+ 1 125.0153 -0.22 + 126.0231 C7H7Cl+ 1 126.0231 0.33 + 127.0308 C7H8Cl+ 1 127.0309 -0.52 + 131.0603 C8H7N2+ 1 131.0604 -0.85 + 138.0105 C7H5ClN+ 2 138.0105 -0.12 + 138.9943 C7H4ClO+ 1 138.9945 -1.4 + 139.0056 C6H4ClN2+ 2 139.0058 -1.1 + 139.0183 C7H6ClN+ 2 139.0183 -0.35 + 140.0262 C7H7ClN+ 2 140.0262 0.3 + 141.0341 C7H8ClN+ 2 141.034 0.62 + 143.0603 C9H7N2+ 1 143.0604 -0.18 + 144.0682 C9H8N2+ 1 144.0682 -0.29 + 145.076 C9H9N2+ 1 145.076 0.13 + 146.0604 C9H8NO+ 2 146.06 2.57 + 147.0679 C9H9NO+ 2 147.0679 0.48 + 150.0105 C8H5ClN+ 2 150.0105 0.13 + 151.0181 C8H6ClN+ 2 151.0183 -1.29 + 152.0262 C8H7ClN+ 2 152.0262 0.41 + 154.0418 C8H9ClN+ 2 154.0418 -0.01 + 157.0399 C9H5N2O+ 1 157.0396 1.94 + 162.0104 C9H5ClN+ 2 162.0105 -0.89 + 163.0058 C8H4ClN2+ 2 163.0058 0.26 + 164.0258 C12H4O+ 2 164.0257 0.89 + 165.0216 C8H6ClN2+ 2 165.0214 0.92 + 165.0699 C13H9+ 1 165.0699 0.28 + 166.0299 C8H7ClN2+ 1 166.0292 4.22 + 166.0776 C13H10+ 1 166.0777 -0.72 + 167.0133 C8H6ClNO+ 1 167.0132 0.4 + 172.0632 C10H8N2O+ 1 172.0631 0.56 + 177.0214 C9H6ClN2+ 2 177.0214 0.1 + 177.0703 C14H9+ 1 177.0699 2.53 + 178.078 C14H10+ 1 178.0777 1.92 + 179.0371 C9H8ClN2+ 2 179.0371 0.02 + 180.021 C9H7ClNO+ 1 180.0211 -0.29 + 180.0808 C13H10N+ 1 180.0808 0.31 + 181.0887 C13H11N+ 1 181.0886 0.64 + 190.0651 C14H8N+ 1 190.0651 -0.31 + 191.0731 C14H9N+ 1 191.073 0.89 + 192.0809 C14H10N+ 1 192.0808 0.65 + 193.0886 C14H11N+ 1 193.0886 0.1 + 194.0968 C14H12N+ 1 194.0964 1.76 + 199.0311 C13H8Cl+ 1 199.0309 0.76 + 204.0807 C15H10N+ 1 204.0808 -0.36 + 205.0762 C14H9N2+ 1 205.076 0.64 + 205.0889 C15H11N+ 1 205.0886 1.22 + 206.0839 C14H10N2+ 1 206.0838 0.12 + 206.0962 C15H12N+ 1 206.0964 -0.93 + 207.0917 C14H11N2+ 1 207.0917 0.28 + 208.0999 C14H12N2+ 1 208.0995 1.97 + 213.0339 C16H5O+ 2 213.0335 1.75 + 214.0416 C13H9ClN+ 2 214.0418 -0.96 + 216.0576 C13H11ClN+ 2 216.0575 0.62 + 219.0921 C15H11N2+ 1 219.0917 1.94 + 220.0999 C15H12N2+ 1 220.0995 1.66 + 221.0835 C15H11NO+ 2 221.0835 -0.04 + 221.1073 C15H13N2+ 1 221.1073 -0.27 + 222.1152 C15H14N2+ 1 222.1151 0.08 + 223.0999 C15H13NO+ 1 223.0992 3.12 + 226.0416 C14H9ClN+ 1 226.0418 -0.83 + 227.0497 C14H10ClN+ 1 227.0496 0.33 + 228.0576 C14H11ClN+ 1 228.0575 0.46 + 230.0723 C14H13ClN+ 1 230.0731 -3.57 + 239.0372 C14H8ClN2+ 1 239.0371 0.57 + 240.0577 C15H11ClN+ 1 240.0575 1.01 + 241.0527 C14H10ClN2+ 1 241.0527 -0.12 + 242.0615 C14H11ClN2+ 1 242.0605 3.99 + 255.0683 C15H12ClN2+ 1 255.0684 -0.25 + 257.0828 C15H14ClN2+ 1 257.084 -4.57 + 269.0471 C15H10ClN2O+ 1 269.0476 -1.92 +PK$NUM_PEAK: 88 +PK$PEAK: m/z int. rel.int. + 58.0285 37135.5 34 + 77.0385 34036.9 31 + 79.0543 10163.7 9 + 89.0386 56387.2 52 + 90.0464 38654.2 36 + 91.0542 398234.8 372 + 104.0495 74530.9 69 + 105.0335 22822.7 21 + 105.0448 24144.7 22 + 106.0652 4327.4 4 + 113.0153 17453.1 16 + 114.0103 10288.5 9 + 116.0494 105924.1 99 + 117.0573 201294.9 188 + 118.0651 167363.2 156 + 119.0603 10876.8 10 + 119.0729 122017.5 114 + 122.9995 10176.7 9 + 124.0075 11358.9 10 + 125.0152 288096.8 269 + 126.0231 27348.3 25 + 127.0308 15891.2 14 + 131.0603 20168.7 18 + 138.0105 58797.8 55 + 138.9943 7968.1 7 + 139.0056 28833.7 27 + 139.0183 42723.8 40 + 140.0262 35739 33 + 141.0341 20696.4 19 + 143.0603 160432.7 150 + 144.0682 62125.4 58 + 145.076 19208.9 17 + 146.0604 5243 4 + 147.0679 37662.1 35 + 150.0105 83569.4 78 + 151.0181 25838.9 24 + 152.0262 38613.3 36 + 154.0418 620527.2 581 + 157.0399 9992.6 9 + 162.0104 10238.9 9 + 163.0058 48800.6 45 + 164.0258 7790.5 7 + 165.0216 27891 26 + 165.0699 111872.7 104 + 166.0299 4140 3 + 166.0776 32533.8 30 + 167.0133 36339.9 34 + 172.0632 61494.8 57 + 177.0214 65952.6 61 + 177.0703 7112.8 6 + 178.078 7995 7 + 179.0371 86768.4 81 + 180.021 30665.4 28 + 180.0808 96508.8 90 + 181.0887 14674.1 13 + 190.0651 15864.6 14 + 191.0731 47444.1 44 + 192.0809 122133.7 114 + 193.0886 1066783.1 999 + 194.0968 72125.9 67 + 199.0311 20709.1 19 + 204.0807 102713.2 96 + 205.0762 30248.1 28 + 205.0889 19427 18 + 206.0839 209570.4 196 + 206.0962 14141.7 13 + 207.0917 151704 142 + 208.0999 7085.8 6 + 213.0339 5765.9 5 + 214.0416 15195.7 14 + 216.0576 27724.4 25 + 219.0921 10504.7 9 + 220.0999 11561.6 10 + 221.0835 21269.7 19 + 221.1073 117554.9 110 + 222.1152 201606.1 188 + 223.0999 4325.8 4 + 226.0416 16547.5 15 + 227.0497 90790.3 85 + 228.0576 61772.4 57 + 230.0723 7294.8 6 + 239.0372 18591.5 17 + 240.0577 11887.3 11 + 241.0527 373009.4 349 + 242.0615 16124.2 15 + 255.0683 44315.5 41 + 257.0828 8663.5 8 + 269.0471 13265.7 12 +// diff --git a/UFZ/MSBNK-UFZ-WANA016711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA016711C9CFPH.txt new file mode 100644 index 00000000000..2b88ddead78 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA016711C9CFPH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA016711C9CFPH +RECORD_TITLE: Tris(2-chloroethyl)phosphate; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tris(2-chloroethyl)phosphate +CH$NAME: tris(2-chloroethyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H12Cl3O4P +CH$EXACT_MASS: 283.953878534 +CH$SMILES: ClCCOP(=O)(OCCCl)OCCCl +CH$IUPAC: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 +CH$LINK: CAS 115-96-8 +CH$LINK: CHEBI 35037 +CH$LINK: KEGG C14445 +CH$LINK: PUBCHEM CID:8295 +CH$LINK: INCHIKEY HQUQLFOMPYWACS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7994 +CH$LINK: COMPTOX DTXSID5021411 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.906 min +MS$FOCUSED_ION: BASE_PEAK 284.9624 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.9612 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11345387 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-9610000000-ac67995cd9df5c28317e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9994 CH4OP+ 2 62.9994 -0.87 + 98.9841 H4O4P+ 2 98.9842 -0.34 + 124.9997 C2H6O4P+ 2 124.9998 -0.68 + 160.9765 C2H7ClO4P+ 2 160.9765 -0.3 + 186.9916 C4H9ClO4P+ 2 186.9921 -2.84 + 222.9688 C4H10Cl2O4P+ 2 222.9688 -0.29 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 62.9994 188324.7 999 + 98.9841 167460.4 888 + 124.9997 92919.6 492 + 160.9765 152781.7 810 + 186.9916 5356.8 28 + 222.9688 44331.8 235 +// diff --git a/UFZ/MSBNK-UFZ-WANA016713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA016713D9F1PH.txt new file mode 100644 index 00000000000..af8bcf84fc0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA016713D9F1PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA016713D9F1PH +RECORD_TITLE: Tris(2-chloroethyl)phosphate; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tris(2-chloroethyl)phosphate +CH$NAME: tris(2-chloroethyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H12Cl3O4P +CH$EXACT_MASS: 283.953878534 +CH$SMILES: ClCCOP(=O)(OCCCl)OCCCl +CH$IUPAC: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 +CH$LINK: CAS 115-96-8 +CH$LINK: CHEBI 35037 +CH$LINK: KEGG C14445 +CH$LINK: PUBCHEM CID:8295 +CH$LINK: INCHIKEY HQUQLFOMPYWACS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7994 +CH$LINK: COMPTOX DTXSID5021411 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.906 min +MS$FOCUSED_ION: BASE_PEAK 284.9624 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.9612 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11345387 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03dj-9200000000-2f9c23d3696687adbe54 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9994 CH4OP+ 2 62.9994 -0.38 + 98.9842 H4O4P+ 2 98.9842 0.05 + 124.9998 C2H6O4P+ 2 124.9998 -0.13 + 160.9765 C2H7ClO4P+ 2 160.9765 0.27 + 222.9685 C4H10Cl2O4P+ 2 222.9688 -1.32 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 62.9994 217219.7 999 + 98.9842 193130.1 888 + 124.9998 59611.5 274 + 160.9765 58196.2 267 + 222.9685 5623.1 25 +// diff --git a/UFZ/MSBNK-UFZ-WANA0167155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0167155BE0PH.txt new file mode 100644 index 00000000000..c6dd55d1260 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0167155BE0PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA0167155BE0PH +RECORD_TITLE: Tris(2-chloroethyl)phosphate; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tris(2-chloroethyl)phosphate +CH$NAME: tris(2-chloroethyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H12Cl3O4P +CH$EXACT_MASS: 283.953878534 +CH$SMILES: ClCCOP(=O)(OCCCl)OCCCl +CH$IUPAC: InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2 +CH$LINK: CAS 115-96-8 +CH$LINK: CHEBI 35037 +CH$LINK: KEGG C14445 +CH$LINK: PUBCHEM CID:8295 +CH$LINK: INCHIKEY HQUQLFOMPYWACS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7994 +CH$LINK: COMPTOX DTXSID5021411 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.906 min +MS$FOCUSED_ION: BASE_PEAK 284.9624 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.9612 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11345387 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-9000000000-9a0e324f0809b1351a53 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9995 CH4OP+ 2 62.9994 1.25 + 160.9768 C3H7Cl2O3+ 2 160.9767 0.6 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 62.9995 182380 999 + 160.9768 12927.5 70 +// diff --git a/UFZ/MSBNK-UFZ-WANA017103B085PH.txt b/UFZ/MSBNK-UFZ-WANA017103B085PH.txt new file mode 100644 index 00000000000..03d4b175f54 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA017103B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA017103B085PH +RECORD_TITLE: Clarithromycin; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clarithromycin +CH$NAME: 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C38H69NO13 +CH$EXACT_MASS: 747.476891268 +CH$SMILES: CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(CC(C)C(=O)C(C)C(O)C1(C)O)OC +CH$IUPAC: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3 +CH$LINK: CAS 81103-11-9 +CH$LINK: PUBCHEM CID:4663848 +CH$LINK: INCHIKEY AGOYDEPGAOXOCK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3852779 +CH$LINK: COMPTOX DTXSID80861035 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-760 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.910 min +MS$FOCUSED_ION: BASE_PEAK 65.0596 +MS$FOCUSED_ION: PRECURSOR_M/Z 748.4842 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 842795 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05fr-0800090000-22be12e5ad808dc36c76 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 158.117 C8H16NO2+ 1 158.1176 -3.55 + 521.3763 C23H55NO11+ 2 521.377 -1.33 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 158.117 1053.5 941 + 521.3763 1117.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA017105070APH.txt b/UFZ/MSBNK-UFZ-WANA017105070APH.txt new file mode 100644 index 00000000000..9c5a7f22748 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA017105070APH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA017105070APH +RECORD_TITLE: Clarithromycin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clarithromycin +CH$NAME: 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C38H69NO13 +CH$EXACT_MASS: 747.476891268 +CH$SMILES: CCC1OC(=O)C(C)C(OC2CC(C)(OC)C(O)C(C)O2)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(C)(CC(C)C(=O)C(C)C(O)C1(C)O)OC +CH$IUPAC: InChI=1S/C38H69NO13/c1-15-26-38(10,45)31(42)21(4)28(40)19(2)17-37(9,47-14)33(52-35-29(41)25(39(11)12)16-20(3)48-35)22(5)30(23(6)34(44)50-26)51-27-18-36(8,46-13)32(43)24(7)49-27/h19-27,29-33,35,41-43,45H,15-18H2,1-14H3 +CH$LINK: CAS 81103-11-9 +CH$LINK: PUBCHEM CID:4663848 +CH$LINK: INCHIKEY AGOYDEPGAOXOCK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3852779 +CH$LINK: COMPTOX DTXSID80861035 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-760 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.910 min +MS$FOCUSED_ION: BASE_PEAK 65.0596 +MS$FOCUSED_ION: PRECURSOR_M/Z 748.4842 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 842795 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0900000000-d02ebcc347b2b68dec29 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 158.1183 C8H16NO2+ 1 158.1176 4.84 + 521.3754 C23H55NO11+ 2 521.377 -2.97 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 158.1183 39434.6 999 + 521.3754 1334.5 33 +// diff --git a/UFZ/MSBNK-UFZ-WANA017301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA017301AD6CPH.txt new file mode 100644 index 00000000000..f61db4e02af --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA017301AD6CPH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA017301AD6CPH +RECORD_TITLE: Desethylatrazine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desethylatrazine +CH$NAME: Deethylatrazine +CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H10ClN5 +CH$EXACT_MASS: 187.062473 +CH$SMILES: CC(C)NC1=NC(N)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +CH$LINK: CAS 6190-65-4 +CH$LINK: CHEBI 28212 +CH$LINK: KEGG C06559 +CH$LINK: PUBCHEM CID:22563 +CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21157 +CH$LINK: COMPTOX DTXSID5037494 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.471 min +MS$FOCUSED_ION: BASE_PEAK 188.0701 +MS$FOCUSED_ION: PRECURSOR_M/Z 188.0697 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27170010 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-002234ac2a0dfa3b61ea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 146.0226 C3H5ClN5+ 1 146.0228 -1.45 + 188.0694 C6H11ClN5+ 1 188.0697 -1.59 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 146.0226 96621.9 11 + 188.0694 8126855.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA017303B085PH.txt b/UFZ/MSBNK-UFZ-WANA017303B085PH.txt new file mode 100644 index 00000000000..99d00adab6c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA017303B085PH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA017303B085PH +RECORD_TITLE: Desethylatrazine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desethylatrazine +CH$NAME: Deethylatrazine +CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H10ClN5 +CH$EXACT_MASS: 187.062473 +CH$SMILES: CC(C)NC1=NC(N)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +CH$LINK: CAS 6190-65-4 +CH$LINK: CHEBI 28212 +CH$LINK: KEGG C06559 +CH$LINK: PUBCHEM CID:22563 +CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21157 +CH$LINK: COMPTOX DTXSID5037494 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.471 min +MS$FOCUSED_ION: BASE_PEAK 188.0701 +MS$FOCUSED_ION: PRECURSOR_M/Z 188.0697 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27170010 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-bce7d892a4d352338765 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 146.0226 C3H5ClN5+ 1 146.0228 -1.24 + 188.0695 C6H11ClN5+ 1 188.0697 -1.51 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 146.0226 218396.1 27 + 188.0695 7950137 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA017305070APH.txt b/UFZ/MSBNK-UFZ-WANA017305070APH.txt new file mode 100644 index 00000000000..b068f4f48e8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA017305070APH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA017305070APH +RECORD_TITLE: Desethylatrazine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desethylatrazine +CH$NAME: Deethylatrazine +CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H10ClN5 +CH$EXACT_MASS: 187.062473 +CH$SMILES: CC(C)NC1=NC(N)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +CH$LINK: CAS 6190-65-4 +CH$LINK: CHEBI 28212 +CH$LINK: KEGG C06559 +CH$LINK: PUBCHEM CID:22563 +CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21157 +CH$LINK: COMPTOX DTXSID5037494 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.471 min +MS$FOCUSED_ION: BASE_PEAK 188.0701 +MS$FOCUSED_ION: PRECURSOR_M/Z 188.0697 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27170010 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-05326708ea136a3fceec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0057 CH4ClN2+ 1 79.0058 -1.04 + 104.0012 C2H3ClN3+ 1 104.001 1.61 + 146.0226 C3H5ClN5+ 1 146.0228 -1.14 + 188.0695 C6H11ClN5+ 1 188.0697 -1.35 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 79.0057 9336.8 1 + 104.0012 11544.6 1 + 146.0226 1107386.1 165 + 188.0695 6703163.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA017311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA017311C9CFPH.txt new file mode 100644 index 00000000000..f0107903ab1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA017311C9CFPH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA017311C9CFPH +RECORD_TITLE: Desethylatrazine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desethylatrazine +CH$NAME: Deethylatrazine +CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H10ClN5 +CH$EXACT_MASS: 187.062473 +CH$SMILES: CC(C)NC1=NC(N)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +CH$LINK: CAS 6190-65-4 +CH$LINK: CHEBI 28212 +CH$LINK: KEGG C06559 +CH$LINK: PUBCHEM CID:22563 +CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21157 +CH$LINK: COMPTOX DTXSID5037494 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.466 min +MS$FOCUSED_ION: BASE_PEAK 188.0701 +MS$FOCUSED_ION: PRECURSOR_M/Z 188.0697 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 28661848 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000j-0900000000-a1711896009f3d62bc7a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0241 C2H2N3+ 1 68.0243 -2.93 + 79.0056 CH4ClN2+ 1 79.0058 -1.51 + 104.0009 C2H3ClN3+ 1 104.001 -1.02 + 110.046 C3H4N5+ 1 110.0461 -1.33 + 146.0227 C3H5ClN5+ 1 146.0228 -0.83 + 188.0696 C6H11ClN5+ 1 188.0697 -0.85 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 68.0241 41082.6 6 + 79.0056 79655.4 11 + 104.0009 128727.3 19 + 110.046 46018.2 6 + 146.0227 3957323 587 + 188.0696 6729111.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA017313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA017313D9F1PH.txt new file mode 100644 index 00000000000..e80668ddbbf --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA017313D9F1PH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA017313D9F1PH +RECORD_TITLE: Desethylatrazine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desethylatrazine +CH$NAME: Deethylatrazine +CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H10ClN5 +CH$EXACT_MASS: 187.062473 +CH$SMILES: CC(C)NC1=NC(N)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +CH$LINK: CAS 6190-65-4 +CH$LINK: CHEBI 28212 +CH$LINK: KEGG C06559 +CH$LINK: PUBCHEM CID:22563 +CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21157 +CH$LINK: COMPTOX DTXSID5037494 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.466 min +MS$FOCUSED_ION: BASE_PEAK 188.0701 +MS$FOCUSED_ION: PRECURSOR_M/Z 188.0697 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 28661848 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000b-0900000000-35e0053de8f2c0f14e8e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0241 C2H2N3+ 1 68.0243 -2.82 + 79.0056 CH4ClN2+ 1 79.0058 -1.32 + 104.0009 C2H3ClN3+ 1 104.001 -0.8 + 110.046 C3H4N5+ 1 110.0461 -0.71 + 146.0227 C3H5ClN5+ 1 146.0228 -0.72 + 188.0697 C6H11ClN5+ 1 188.0697 -0.52 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 68.0241 129889.7 23 + 79.0056 291673.6 51 + 104.0009 397238.2 70 + 110.046 179792.2 31 + 146.0227 5636869 999 + 188.0697 3431626 608 +// diff --git a/UFZ/MSBNK-UFZ-WANA0173155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0173155BE0PH.txt new file mode 100644 index 00000000000..386df3ffa45 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0173155BE0PH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA0173155BE0PH +RECORD_TITLE: Desethylatrazine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desethylatrazine +CH$NAME: Deethylatrazine +CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H10ClN5 +CH$EXACT_MASS: 187.062473 +CH$SMILES: CC(C)NC1=NC(N)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +CH$LINK: CAS 6190-65-4 +CH$LINK: CHEBI 28212 +CH$LINK: KEGG C06559 +CH$LINK: PUBCHEM CID:22563 +CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21157 +CH$LINK: COMPTOX DTXSID5037494 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.466 min +MS$FOCUSED_ION: BASE_PEAK 188.0701 +MS$FOCUSED_ION: PRECURSOR_M/Z 188.0697 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 28661848 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-1900000000-21ac5155212a1c0e0b0a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0241 C2H2N3+ 1 68.0243 -3.49 + 79.0056 CH4ClN2+ 1 79.0058 -1.9 + 104.0009 C2H3ClN3+ 1 104.001 -1.31 + 110.046 C3H4N5+ 1 110.0461 -1.27 + 146.0226 C3H5ClN5+ 1 146.0228 -1.45 + 188.0695 C6H11ClN5+ 1 188.0697 -1.25 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 68.0241 333358.7 54 + 79.0056 753987.1 123 + 104.0009 938141 153 + 110.046 424213.5 69 + 146.0226 6119988 999 + 188.0695 1434697.6 234 +// diff --git a/UFZ/MSBNK-UFZ-WANA0173213166PH.txt b/UFZ/MSBNK-UFZ-WANA0173213166PH.txt new file mode 100644 index 00000000000..242e48de04d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0173213166PH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA0173213166PH +RECORD_TITLE: Desethylatrazine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desethylatrazine +CH$NAME: Deethylatrazine +CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H10ClN5 +CH$EXACT_MASS: 187.062473 +CH$SMILES: CC(C)NC1=NC(N)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +CH$LINK: CAS 6190-65-4 +CH$LINK: CHEBI 28212 +CH$LINK: KEGG C06559 +CH$LINK: PUBCHEM CID:22563 +CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21157 +CH$LINK: COMPTOX DTXSID5037494 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.484 min +MS$FOCUSED_ION: BASE_PEAK 188.0701 +MS$FOCUSED_ION: PRECURSOR_M/Z 188.0697 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27469808 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-2900000000-7db6649ac3eeb493a495 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9789 CHClN+ 1 61.9792 -4.11 + 68.0241 C2H2N3+ 1 68.0243 -3.49 + 79.0056 CH4ClN2+ 1 79.0058 -1.94 + 85.0507 C2H5N4+ 1 85.0509 -2.47 + 104.0009 C2H3ClN3+ 1 104.001 -1.4 + 110.046 C3H4N5+ 1 110.0461 -1.34 + 146.0226 C3H5ClN5+ 1 146.0228 -1.33 + 188.0695 C6H11ClN5+ 1 188.0697 -1.11 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 61.9789 15176.2 2 + 68.0241 690587.3 122 + 79.0056 1426374.4 253 + 85.0507 8730.8 1 + 104.0009 1774679.4 315 + 110.046 658050.8 116 + 146.0226 5626597.5 999 + 188.0695 536289.9 95 +// diff --git a/UFZ/MSBNK-UFZ-WANA0173237762PH.txt b/UFZ/MSBNK-UFZ-WANA0173237762PH.txt new file mode 100644 index 00000000000..fdf41ef3d78 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0173237762PH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA0173237762PH +RECORD_TITLE: Desethylatrazine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desethylatrazine +CH$NAME: Deethylatrazine +CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H10ClN5 +CH$EXACT_MASS: 187.062473 +CH$SMILES: CC(C)NC1=NC(N)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +CH$LINK: CAS 6190-65-4 +CH$LINK: CHEBI 28212 +CH$LINK: KEGG C06559 +CH$LINK: PUBCHEM CID:22563 +CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21157 +CH$LINK: COMPTOX DTXSID5037494 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.484 min +MS$FOCUSED_ION: BASE_PEAK 188.0701 +MS$FOCUSED_ION: PRECURSOR_M/Z 188.0697 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27469808 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f92-3900000000-810b8d4893ffc2ce9aed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9789 CHClN+ 1 61.9792 -4.17 + 68.0241 C2H2N3+ 1 68.0243 -3.6 + 79.0056 CH4ClN2+ 1 79.0058 -2.03 + 85.0507 C2H5N4+ 1 85.0509 -2.2 + 104.0008 C2H3ClN3+ 1 104.001 -1.47 + 110.046 C3H4N5+ 1 110.0461 -1.41 + 146.0226 C3H5ClN5+ 1 146.0228 -1.44 + 188.0694 C6H11ClN5+ 1 188.0697 -1.68 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 61.9789 35323.3 10 + 68.0241 913518.3 262 + 79.0056 1755254.6 504 + 85.0507 9544.8 2 + 104.0008 2235042.5 642 + 110.046 631129.2 181 + 146.0226 3473374.5 999 + 188.0694 123561.5 35 +// diff --git a/UFZ/MSBNK-UFZ-WANA017325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA017325AF82PH.txt new file mode 100644 index 00000000000..c46013e81be --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA017325AF82PH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA017325AF82PH +RECORD_TITLE: Desethylatrazine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desethylatrazine +CH$NAME: Deethylatrazine +CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H10ClN5 +CH$EXACT_MASS: 187.062473 +CH$SMILES: CC(C)NC1=NC(N)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C6H10ClN5/c1-3(2)9-6-11-4(7)10-5(8)12-6/h3H,1-2H3,(H3,8,9,10,11,12) +CH$LINK: CAS 6190-65-4 +CH$LINK: CHEBI 28212 +CH$LINK: KEGG C06559 +CH$LINK: PUBCHEM CID:22563 +CH$LINK: INCHIKEY DFWFIQKMSFGDCQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21157 +CH$LINK: COMPTOX DTXSID5037494 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.484 min +MS$FOCUSED_ION: BASE_PEAK 188.0701 +MS$FOCUSED_ION: PRECURSOR_M/Z 188.0697 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27469808 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0ufs-5900000000-0a3bc26161b567cb2284 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9789 CHClN+ 1 61.9792 -4.48 + 68.0241 C2H2N3+ 1 68.0243 -3.49 + 79.0056 CH4ClN2+ 1 79.0058 -2.03 + 85.0508 C2H5N4+ 1 85.0509 -0.77 + 104.0009 C2H3ClN3+ 1 104.001 -1.4 + 110.046 C3H4N5+ 1 110.0461 -1.41 + 146.0226 C3H5ClN5+ 1 146.0228 -1.33 + 188.0694 C6H11ClN5+ 1 188.0697 -1.84 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 61.9789 67441.6 29 + 68.0241 1075327 465 + 79.0056 1749048.1 756 + 85.0508 13462.2 5 + 104.0009 2308867.2 999 + 110.046 497347.3 215 + 146.0226 1895027.2 819 + 188.0694 17907.4 7 +// diff --git a/UFZ/MSBNK-UFZ-WANA017401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA017401AD6CPH.txt new file mode 100644 index 00000000000..ac3d6628d23 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA017401AD6CPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA017401AD6CPH +RECORD_TITLE: Ketoprofen; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ketoprofen +CH$NAME: 2-(3-benzoylphenyl)propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14O3 +CH$EXACT_MASS: 254.094294308 +CH$SMILES: CC(C(O)=O)C1=CC=CC(=C1)C(=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +CH$LINK: CAS 22161-81-5 +CH$LINK: CHEBI 6128 +CH$LINK: KEGG D00132 +CH$LINK: PUBCHEM CID:3825 +CH$LINK: INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3693 +CH$LINK: COMPTOX DTXSID6020771 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.667 min +MS$FOCUSED_ION: BASE_PEAK 255.1022 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.1016 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6192519 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0090000000-a6984d784de9bc40fecd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0336 C7H5O+ 1 105.0335 0.87 + 177.0549 C10H9O3+ 1 177.0546 1.62 + 209.0961 C15H13O+ 1 209.0961 -0.06 + 255.1015 C16H15O3+ 1 255.1016 -0.37 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 105.0336 11287.6 7 + 177.0549 1764 1 + 209.0961 247997.2 171 + 255.1015 1441332.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA017403B085PH.txt b/UFZ/MSBNK-UFZ-WANA017403B085PH.txt new file mode 100644 index 00000000000..44521d0f6dd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA017403B085PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA017403B085PH +RECORD_TITLE: Ketoprofen; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ketoprofen +CH$NAME: 2-(3-benzoylphenyl)propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14O3 +CH$EXACT_MASS: 254.094294308 +CH$SMILES: CC(C(O)=O)C1=CC=CC(=C1)C(=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +CH$LINK: CAS 22161-81-5 +CH$LINK: CHEBI 6128 +CH$LINK: KEGG D00132 +CH$LINK: PUBCHEM CID:3825 +CH$LINK: INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3693 +CH$LINK: COMPTOX DTXSID6020771 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.667 min +MS$FOCUSED_ION: BASE_PEAK 255.1022 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.1016 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6192519 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0090000000-92f3195fc43fc092ab1e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0383 C6H5+ 1 77.0386 -3.01 + 105.0335 C7H5O+ 1 105.0335 -0.36 + 131.0494 C9H7O+ 1 131.0491 2.3 + 177.0545 C10H9O3+ 1 177.0546 -0.45 + 194.0726 C14H10O+ 1 194.0726 0.08 + 209.096 C15H13O+ 1 209.0961 -0.43 + 255.1014 C16H15O3+ 1 255.1016 -0.67 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 77.0383 6053.6 2 + 105.0335 301894.6 111 + 131.0494 5301.1 1 + 177.0545 73362.9 27 + 194.0726 17007.8 6 + 209.096 1893345.8 697 + 255.1014 2713521.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA017405070APH.txt b/UFZ/MSBNK-UFZ-WANA017405070APH.txt new file mode 100644 index 00000000000..08bcc40d53b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA017405070APH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA017405070APH +RECORD_TITLE: Ketoprofen; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ketoprofen +CH$NAME: 2-(3-benzoylphenyl)propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14O3 +CH$EXACT_MASS: 254.094294308 +CH$SMILES: CC(C(O)=O)C1=CC=CC(=C1)C(=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +CH$LINK: CAS 22161-81-5 +CH$LINK: CHEBI 6128 +CH$LINK: KEGG D00132 +CH$LINK: PUBCHEM CID:3825 +CH$LINK: INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3693 +CH$LINK: COMPTOX DTXSID6020771 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.667 min +MS$FOCUSED_ION: BASE_PEAK 255.1022 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.1016 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6192519 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0390000000-4de74cb08d2ccf3597a2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 1 77.0386 -1.43 + 105.0335 C7H5O+ 1 105.0335 -0.14 + 131.0492 C9H7O+ 1 131.0491 0.32 + 177.0547 C10H9O3+ 1 177.0546 0.24 + 194.0731 C14H10O+ 1 194.0726 2.36 + 209.096 C15H13O+ 1 209.0961 -0.21 + 255.1015 C16H15O3+ 1 255.1016 -0.31 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 77.0385 14999.1 4 + 105.0335 1136352.5 354 + 131.0492 8591.9 2 + 177.0547 295608.9 92 + 194.0731 25677.3 8 + 209.096 3202962 999 + 255.1015 840158.9 262 +// diff --git a/UFZ/MSBNK-UFZ-WANA017411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA017411C9CFPH.txt new file mode 100644 index 00000000000..6a03c4b5c57 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA017411C9CFPH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA017411C9CFPH +RECORD_TITLE: Ketoprofen; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ketoprofen +CH$NAME: 2-(3-benzoylphenyl)propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14O3 +CH$EXACT_MASS: 254.094294308 +CH$SMILES: CC(C(O)=O)C1=CC=CC(=C1)C(=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +CH$LINK: CAS 22161-81-5 +CH$LINK: CHEBI 6128 +CH$LINK: KEGG D00132 +CH$LINK: PUBCHEM CID:3825 +CH$LINK: INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3693 +CH$LINK: COMPTOX DTXSID6020771 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.763 min +MS$FOCUSED_ION: BASE_PEAK 416.9909 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.1016 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10229253 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0890000000-11a3411c7c5960e78e71 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 1 77.0386 -1.07 + 103.0541 C8H7+ 1 103.0542 -1.38 + 105.0335 C7H5O+ 1 105.0335 -0.2 + 131.0491 C9H7O+ 1 131.0491 -0.38 + 177.0546 C10H9O3+ 1 177.0546 0.06 + 181.1011 C14H13+ 1 181.1012 -0.65 + 194.0726 C14H10O+ 1 194.0726 -0.04 + 209.096 C15H13O+ 1 209.0961 -0.24 + 255.1016 C16H15O3+ 1 255.1016 -0.02 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 77.0385 12809.9 11 + 103.0541 2283.4 2 + 105.0335 794154.6 726 + 131.0491 18801.6 17 + 177.0546 200798.5 183 + 181.1011 3888.8 3 + 194.0726 36444 33 + 209.096 1091769.1 999 + 255.1016 43448.6 39 +// diff --git a/UFZ/MSBNK-UFZ-WANA017413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA017413D9F1PH.txt new file mode 100644 index 00000000000..b1dd4400715 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA017413D9F1PH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA017413D9F1PH +RECORD_TITLE: Ketoprofen; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ketoprofen +CH$NAME: 2-(3-benzoylphenyl)propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14O3 +CH$EXACT_MASS: 254.094294308 +CH$SMILES: CC(C(O)=O)C1=CC=CC(=C1)C(=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +CH$LINK: CAS 22161-81-5 +CH$LINK: CHEBI 6128 +CH$LINK: KEGG D00132 +CH$LINK: PUBCHEM CID:3825 +CH$LINK: INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3693 +CH$LINK: COMPTOX DTXSID6020771 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.763 min +MS$FOCUSED_ION: BASE_PEAK 416.9909 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.1016 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10229253 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0930000000-596c7d86175615dd3bd8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0388 C6H5+ 1 77.0386 2.39 + 93.0702 C7H9+ 1 93.0699 3.05 + 95.0494 C6H7O+ 1 95.0491 3.13 + 103.0546 C8H7+ 1 103.0542 3.58 + 105.0338 C7H5O+ 1 105.0335 2.63 + 121.0651 C8H9O+ 1 121.0648 2.89 + 131.0495 C9H7O+ 1 131.0491 2.42 + 166.0784 C13H10+ 1 166.0777 4.35 + 177.0551 C10H9O3+ 1 177.0546 2.64 + 181.1013 C14H13+ 1 181.1012 0.61 + 194.0731 C14H10O+ 1 194.0726 2.32 + 209.0965 C15H13O+ 1 209.0961 2.03 + 255.1022 C16H15O3+ 1 255.1016 2.61 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 77.0388 20993 28 + 93.0702 2135.3 2 + 95.0494 3068.6 4 + 103.0546 10014 13 + 105.0338 723310.2 999 + 121.0651 3310.3 4 + 131.0495 32563.4 44 + 166.0784 2351 3 + 177.0551 139789.2 193 + 181.1013 5486.5 7 + 194.0731 58799.5 81 + 209.0965 386008.5 533 + 255.1022 1928.7 2 +// diff --git a/UFZ/MSBNK-UFZ-WANA0174155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0174155BE0PH.txt new file mode 100644 index 00000000000..21a72e07e73 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0174155BE0PH.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-UFZ-WANA0174155BE0PH +RECORD_TITLE: Ketoprofen; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ketoprofen +CH$NAME: 2-(3-benzoylphenyl)propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14O3 +CH$EXACT_MASS: 254.094294308 +CH$SMILES: CC(C(O)=O)C1=CC=CC(=C1)C(=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) +CH$LINK: CAS 22161-81-5 +CH$LINK: CHEBI 6128 +CH$LINK: KEGG D00132 +CH$LINK: PUBCHEM CID:3825 +CH$LINK: INCHIKEY DKYWVDODHFEZIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3693 +CH$LINK: COMPTOX DTXSID6020771 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.763 min +MS$FOCUSED_ION: BASE_PEAK 416.9909 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.1016 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10229253 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0900000000-32fd703269004d8efcf8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0389 C6H5+ 1 77.0386 3.58 + 93.0702 C7H9+ 1 93.0699 3.95 + 95.0495 C6H7O+ 1 95.0491 3.69 + 103.0547 C8H7+ 1 103.0542 4.46 + 105.0339 C7H5O+ 1 105.0335 4.23 + 121.0654 C8H9O+ 1 121.0648 4.78 + 131.0496 C9H7O+ 1 131.0491 3.58 + 166.0782 C13H10+ 1 166.0777 3.07 + 177.0554 C10H9O3+ 1 177.0546 4.2 + 181.1018 C14H13+ 1 181.1012 3.64 + 194.0734 C14H10O+ 1 194.0726 3.81 + 209.0969 C15H13O+ 1 209.0961 3.63 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 77.0389 28716 61 + 93.0702 3158.8 6 + 95.0495 4693.3 9 + 103.0547 19154 40 + 105.0339 469481.2 999 + 121.0654 4106.5 8 + 131.0496 23516.1 50 + 166.0782 2028.1 4 + 177.0554 58338.6 124 + 181.1018 3805.1 8 + 194.0734 41316.1 87 + 209.0969 65323.5 139 +// diff --git a/UFZ/MSBNK-UFZ-WANA0176213166PH.txt b/UFZ/MSBNK-UFZ-WANA0176213166PH.txt new file mode 100644 index 00000000000..98f61ad6370 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0176213166PH.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-UFZ-WANA0176213166PH +RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Sulfamethoxazole +CH$NAME: 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H11N3O3S +CH$EXACT_MASS: 253.052112212 +CH$SMILES: CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1 +CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +CH$LINK: CAS 723-46-6 +CH$LINK: CHEBI 9332 +CH$LINK: KEGG C07315 +CH$LINK: PUBCHEM CID:5329 +CH$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5138 +CH$LINK: COMPTOX DTXSID8026064 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.636 min +MS$FOCUSED_ION: BASE_PEAK 189.1029 +MS$FOCUSED_ION: PRECURSOR_M/Z 254.0594 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7394437 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052f-9600000000-81baf7866c26c2a03ad3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.85 + 68.0493 C4H6N+ 1 68.0495 -2.34 + 71.0603 C3H7N2+ 1 71.0604 -0.77 + 72.0443 C3H6NO+ 1 72.0444 -1.59 + 80.0495 C5H6N+ 1 80.0495 0.27 + 92.0495 C6H6N+ 1 92.0495 0.7 + 93.0573 C6H7N+ 1 93.0573 -0.21 + 94.0651 C6H8N+ 1 94.0651 0.02 + 99.0553 C4H7N2O+ 1 99.0553 0.48 + 107.0605 C6H7N2+ 1 107.0604 1.32 + 108.0444 C6H6NO+ 1 108.0444 0.52 + 110.0601 C6H8NO+ 1 110.06 0.29 + 119.0607 C7H7N2+ 1 119.0604 2.54 + 120.0557 C6H6N3+ 1 120.0556 0.57 + 121.0762 C7H9N2+ 1 121.076 1.17 + 131.0605 C8H7N2+ 1 131.0604 0.78 + 132.0683 C8H8N2+ 1 132.0682 0.55 + 133.0639 C7H7N3+ 1 133.0634 3.66 + 133.0761 C8H9N2+ 1 133.076 0.43 + 143.0606 C9H7N2+ 1 143.0604 1.42 + 145.0639 C8H7N3+ 1 145.0634 2.78 + 146.0714 C8H8N3+ 1 146.0713 0.98 + 147.0792 C8H9N3+ 1 147.0791 0.87 + 148.0871 C8H10N3+ 1 148.0869 1.28 + 156.0115 C6H6NO2S+ 1 156.0114 0.83 + 160.0871 C9H10N3+ 1 160.0869 0.91 + 161.0019 C4H5N2O3S+ 1 161.0015 2.1 + 173.0584 C9H7N3O+ 1 173.0584 0.05 + 176.0284 C8H6N3S+ 2 176.0277 4.25 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 65.0385 152524.2 119 + 68.0493 2771.4 2 + 71.0603 3476.3 2 + 72.0443 6744.9 5 + 80.0495 29193.8 22 + 92.0495 1272807.8 999 + 93.0573 219175.1 172 + 94.0651 11229.2 8 + 99.0553 189824.2 148 + 107.0605 31111.8 24 + 108.0444 918098.1 720 + 110.0601 93226.4 73 + 119.0607 4998.2 3 + 120.0557 24663.3 19 + 121.0762 3375.7 2 + 131.0605 5831.4 4 + 132.0683 5205.6 4 + 133.0639 2515.7 1 + 133.0761 2803.4 2 + 143.0606 4826.6 3 + 145.0639 2066.2 1 + 146.0714 39032.6 30 + 147.0792 53118.5 41 + 148.0871 6785.9 5 + 156.0115 113912.1 89 + 160.0871 63624 49 + 161.0019 6777.9 5 + 173.0584 2370.7 1 + 176.0284 1687.2 1 +// diff --git a/UFZ/MSBNK-UFZ-WANA0176237762PH.txt b/UFZ/MSBNK-UFZ-WANA0176237762PH.txt new file mode 100644 index 00000000000..91e577268a7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0176237762PH.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-UFZ-WANA0176237762PH +RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Sulfamethoxazole +CH$NAME: 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H11N3O3S +CH$EXACT_MASS: 253.052112212 +CH$SMILES: CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1 +CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +CH$LINK: CAS 723-46-6 +CH$LINK: CHEBI 9332 +CH$LINK: KEGG C07315 +CH$LINK: PUBCHEM CID:5329 +CH$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5138 +CH$LINK: COMPTOX DTXSID8026064 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.636 min +MS$FOCUSED_ION: BASE_PEAK 189.1029 +MS$FOCUSED_ION: PRECURSOR_M/Z 254.0594 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7394437 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052f-9500000000-12f823a14b3a5a9d9219 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.95 + 65.0385 C5H5+ 1 65.0386 -1.62 + 71.0603 C3H7N2+ 1 71.0604 -1.3 + 72.0444 C3H6NO+ 1 72.0444 -0.42 + 80.0495 C5H6N+ 1 80.0495 0.37 + 92.0496 C6H6N+ 1 92.0495 1.03 + 93.0573 C6H7N+ 1 93.0573 0.03 + 94.0652 C6H8N+ 1 94.0651 0.26 + 99.0554 C4H7N2O+ 1 99.0553 0.86 + 106.0528 C6H6N2+ 2 106.0525 2.27 + 107.0606 C6H7N2+ 1 107.0604 1.75 + 108.0445 C6H6NO+ 1 108.0444 0.8 + 110.0601 C6H8NO+ 1 110.06 0.43 + 119.0604 C7H7N2+ 1 119.0604 0.1 + 120.0558 C6H6N3+ 2 120.0556 1.39 + 121.0761 C7H9N2+ 1 121.076 0.86 + 131.0602 C8H7N2+ 1 131.0604 -1.08 + 132.0683 C8H8N2+ 1 132.0682 0.43 + 133.0635 C7H7N3+ 1 133.0634 0.57 + 133.0761 C8H9N2+ 1 133.076 0.89 + 143.0605 C9H7N2+ 1 143.0604 0.99 + 145.0634 C8H7N3+ 1 145.0634 -0.38 + 146.0714 C8H8N3+ 1 146.0713 1.09 + 147.0792 C8H9N3+ 1 147.0791 0.98 + 148.0872 C8H10N3+ 1 148.0869 1.69 + 156.0116 C6H6NO2S+ 1 156.0114 1.23 + 159.0795 C9H9N3+ 1 159.0791 2.64 + 160.0871 C9H10N3+ 1 160.0869 1.19 + 161.0014 C4H5N2O3S+ 1 161.0015 -0.84 + 173.0578 C9H7N3O+ 1 173.0584 -3.12 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 56.0492 1835.9 1 + 65.0385 254970.1 214 + 71.0603 1968.3 1 + 72.0444 11161 9 + 80.0495 66555.2 55 + 92.0496 1189479.8 999 + 93.0573 201976.5 169 + 94.0652 10244.3 8 + 99.0554 135867.9 114 + 106.0528 3168.2 2 + 107.0606 30509.2 25 + 108.0445 773038.6 649 + 110.0601 102386.6 85 + 119.0604 4145.5 3 + 120.0558 18828.5 15 + 121.0761 2393.2 2 + 131.0602 4323.2 3 + 132.0683 5632.4 4 + 133.0635 2105.1 1 + 133.0761 3117.9 2 + 143.0605 5245 4 + 145.0634 3494.8 2 + 146.0714 32714 27 + 147.0792 30148.3 25 + 148.0872 1875.4 1 + 156.0116 27888.3 23 + 159.0795 2798.1 2 + 160.0871 29680.1 24 + 161.0014 1910.3 1 + 173.0578 1600.6 1 +// diff --git a/UFZ/MSBNK-UFZ-WANA017625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA017625AF82PH.txt new file mode 100644 index 00000000000..568d183086a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA017625AF82PH.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-UFZ-WANA017625AF82PH +RECORD_TITLE: Sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Sulfamethoxazole +CH$NAME: 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H11N3O3S +CH$EXACT_MASS: 253.052112212 +CH$SMILES: CC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NO1 +CH$IUPAC: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13) +CH$LINK: CAS 723-46-6 +CH$LINK: CHEBI 9332 +CH$LINK: KEGG C07315 +CH$LINK: PUBCHEM CID:5329 +CH$LINK: INCHIKEY JLKIGFTWXXRPMT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5138 +CH$LINK: COMPTOX DTXSID8026064 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.636 min +MS$FOCUSED_ION: BASE_PEAK 189.1029 +MS$FOCUSED_ION: PRECURSOR_M/Z 254.0594 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7394437 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052f-9400000000-93e9da0fe0a2c08a1c53 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -2.37 + 65.0385 C5H5+ 1 65.0386 -1.62 + 68.0496 C4H6N+ 1 68.0495 1.7 + 71.0604 C3H7N2+ 1 71.0604 0.09 + 72.0444 C3H6NO+ 1 72.0444 -0.21 + 80.0495 C5H6N+ 1 80.0495 0.37 + 92.0496 C6H6N+ 1 92.0495 1.03 + 93.0573 C6H7N+ 1 93.0573 0.11 + 94.0652 C6H8N+ 1 94.0651 0.42 + 99.0554 C4H7N2O+ 1 99.0553 0.79 + 106.0527 C6H6N2+ 1 106.0525 1.41 + 107.0606 C6H7N2+ 1 107.0604 1.75 + 108.0445 C6H6NO+ 1 108.0444 0.87 + 110.0601 C6H8NO+ 1 110.06 0.57 + 119.0603 C7H7N2+ 1 119.0604 -0.22 + 120.0558 C6H6N3+ 2 120.0556 1.52 + 121.0761 C7H9N2+ 1 121.076 0.98 + 131.0606 C8H7N2+ 1 131.0604 2.06 + 132.0685 C8H8N2+ 1 132.0682 2.05 + 143.0605 C9H7N2+ 1 143.0604 1.1 + 145.0635 C8H7N3+ 1 145.0634 0.05 + 146.0714 C8H8N3+ 1 146.0713 0.88 + 147.0793 C8H9N3+ 1 147.0791 1.7 + 156.0116 C6H6NO2S+ 1 156.0114 1.52 + 159.0794 C9H9N3+ 1 159.0791 2.07 + 160.087 C9H10N3+ 1 160.0869 0.34 + 161.0019 C4H5N2O3S+ 1 161.0015 2 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 56.0493 2014 2 + 65.0385 385849.2 407 + 68.0496 1361.5 1 + 71.0604 2867.8 3 + 72.0444 9901.8 10 + 80.0495 108018.6 114 + 92.0496 944908.4 999 + 93.0573 172138.9 181 + 94.0652 6484.9 6 + 99.0554 87524.6 92 + 106.0527 2058.9 2 + 107.0606 20810.7 22 + 108.0445 573617.7 606 + 110.0601 85202.7 90 + 119.0603 5455.1 5 + 120.0558 11746 12 + 121.0761 2871.2 3 + 131.0606 4240.9 4 + 132.0685 3083.2 3 + 143.0605 4090.5 4 + 145.0635 3362.5 3 + 146.0714 27318.1 28 + 147.0793 15233 16 + 156.0116 6055.5 6 + 159.0794 1887.4 1 + 160.087 10303.5 10 + 161.0019 1556.3 1 +// diff --git a/UFZ/MSBNK-UFZ-WANA017801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA017801AD6CPH.txt new file mode 100644 index 00000000000..e550bd2c410 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA017801AD6CPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA017801AD6CPH +RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Sulfapyridine +CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H11N3O2S +CH$EXACT_MASS: 249.057197592 +CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1 +CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +CH$LINK: CAS 144-83-2 +CH$LINK: CHEBI 132842 +CH$LINK: KEGG D02434 +CH$LINK: PUBCHEM CID:5336 +CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5145 +CH$LINK: COMPTOX DTXSID3026067 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.744 min +MS$FOCUSED_ION: BASE_PEAK 250.0654 +MS$FOCUSED_ION: PRECURSOR_M/Z 250.0645 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4547338 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-4ce1631ccd938c169084 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 156.0114 C6H6NO2S+ 1 156.0114 0.41 + 184.0878 C11H10N3+ 1 184.0869 4.65 + 250.0649 C11H12N3O2S+ 1 250.0645 1.85 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 156.0114 5277.9 5 + 184.0878 1786.1 1 + 250.0649 1007780.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA017803B085PH.txt b/UFZ/MSBNK-UFZ-WANA017803B085PH.txt new file mode 100644 index 00000000000..60093638174 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA017803B085PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA017803B085PH +RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Sulfapyridine +CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H11N3O2S +CH$EXACT_MASS: 249.057197592 +CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1 +CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +CH$LINK: CAS 144-83-2 +CH$LINK: CHEBI 132842 +CH$LINK: KEGG D02434 +CH$LINK: PUBCHEM CID:5336 +CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5145 +CH$LINK: COMPTOX DTXSID3026067 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.744 min +MS$FOCUSED_ION: BASE_PEAK 250.0654 +MS$FOCUSED_ION: PRECURSOR_M/Z 250.0645 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4547338 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-42c9919761dfe02e59da +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0498 C6H6N+ 1 92.0495 3.18 + 95.0607 C5H7N2+ 1 95.0604 3.24 + 108.0448 C6H6NO+ 1 108.0444 3.42 + 156.0118 C6H6NO2S+ 1 156.0114 2.85 + 157.0071 C5H5N2O2S+ 1 157.0066 2.85 + 184.0875 C11H10N3+ 1 184.0869 2.99 + 250.065 C11H12N3O2S+ 1 250.0645 2.28 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 92.0498 5032.2 5 + 95.0607 6510.3 7 + 108.0448 7832.1 8 + 156.0118 45431.9 50 + 157.0071 3401.2 3 + 184.0875 22019.7 24 + 250.065 907150.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA017805070APH.txt b/UFZ/MSBNK-UFZ-WANA017805070APH.txt new file mode 100644 index 00000000000..9f960e5122c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA017805070APH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA017805070APH +RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Sulfapyridine +CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H11N3O2S +CH$EXACT_MASS: 249.057197592 +CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1 +CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +CH$LINK: CAS 144-83-2 +CH$LINK: CHEBI 132842 +CH$LINK: KEGG D02434 +CH$LINK: PUBCHEM CID:5336 +CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5145 +CH$LINK: COMPTOX DTXSID3026067 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.744 min +MS$FOCUSED_ION: BASE_PEAK 250.0654 +MS$FOCUSED_ION: PRECURSOR_M/Z 250.0645 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4547338 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-1790000000-da143db273d513c872d6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0499 C6H6N+ 1 92.0495 4.75 + 95.0608 C5H7N2+ 1 95.0604 4.76 + 108.0449 C6H6NO+ 1 108.0444 4.69 + 156.0121 C6H6NO2S+ 1 156.0114 4.81 + 157.0073 C5H5N2O2S+ 1 157.0066 4.5 + 184.0878 C11H10N3+ 1 184.0869 4.73 + 186.1032 C11H12N3+ 1 186.1026 3.39 + 232.0539 C11H10N3OS+ 1 232.0539 -0.16 + 250.0655 C11H12N3O2S+ 1 250.0645 4.11 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 92.0499 23801.5 48 + 95.0608 52643.6 108 + 108.0449 47682 97 + 156.0121 235953.3 484 + 157.0073 19738.8 40 + 184.0878 104990 215 + 186.1032 2866 5 + 232.0539 2220.1 4 + 250.0655 486151 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA017811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA017811C9CFPH.txt new file mode 100644 index 00000000000..c6f7600e117 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA017811C9CFPH.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-UFZ-WANA017811C9CFPH +RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Sulfapyridine +CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H11N3O2S +CH$EXACT_MASS: 249.057197592 +CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1 +CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +CH$LINK: CAS 144-83-2 +CH$LINK: CHEBI 132842 +CH$LINK: KEGG D02434 +CH$LINK: PUBCHEM CID:5336 +CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5145 +CH$LINK: COMPTOX DTXSID3026067 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.658 min +MS$FOCUSED_ION: BASE_PEAK 291.1463 +MS$FOCUSED_ION: PRECURSOR_M/Z 250.0645 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4474248.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-3910000000-e60d208fde2e76a7eaec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.93 + 92.0496 C6H6N+ 1 92.0495 1.63 + 93.0449 C5H5N2+ 1 93.0447 1.8 + 93.0574 C6H7N+ 1 93.0573 1.44 + 94.0527 C5H6N2+ 1 94.0525 1.68 + 94.0653 C6H8N+ 1 94.0651 1.73 + 95.0605 C5H7N2+ 1 95.0604 1.33 + 108.0445 C6H6NO+ 1 108.0444 1.3 + 110.0602 C6H8NO+ 1 110.06 1.69 + 120.0558 C6H6N3+ 1 120.0556 1.52 + 156.0116 C6H6NO2S+ 1 156.0114 1.61 + 157.0068 C5H5N2O2S+ 1 157.0066 0.83 + 184.0872 C11H10N3+ 1 184.0869 1.59 + 186.1029 C11H12N3+ 1 186.1026 1.51 + 232.0542 C11H10N3OS+ 1 232.0539 1.2 + 250.0649 C11H12N3O2S+ 1 250.0645 1.59 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 65.0385 8072.2 9 + 92.0496 196190.9 234 + 93.0449 3086.9 3 + 93.0574 22364.3 26 + 94.0527 23983.5 28 + 94.0653 4306.6 5 + 95.0605 262514.9 314 + 108.0445 281647.1 336 + 110.0602 2663.5 3 + 120.0558 3455.7 4 + 156.0116 835175.7 999 + 157.0068 72972.8 87 + 184.0872 354365.8 423 + 186.1029 10524.4 12 + 232.0542 2165.9 2 + 250.0649 329312.9 393 +// diff --git a/UFZ/MSBNK-UFZ-WANA017813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA017813D9F1PH.txt new file mode 100644 index 00000000000..c7ffb1ce85f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA017813D9F1PH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA017813D9F1PH +RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Sulfapyridine +CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H11N3O2S +CH$EXACT_MASS: 249.057197592 +CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1 +CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +CH$LINK: CAS 144-83-2 +CH$LINK: CHEBI 132842 +CH$LINK: KEGG D02434 +CH$LINK: PUBCHEM CID:5336 +CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5145 +CH$LINK: COMPTOX DTXSID3026067 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.658 min +MS$FOCUSED_ION: BASE_PEAK 291.1463 +MS$FOCUSED_ION: PRECURSOR_M/Z 250.0645 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4474248.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-5900000000-3855f0bbdafbdb4d19ba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.51 + 67.0415 C4H5N+ 1 67.0417 -1.98 + 92.0496 C6H6N+ 1 92.0495 1.21 + 93.0448 C5H5N2+ 1 93.0447 0.9 + 93.0574 C6H7N+ 1 93.0573 0.78 + 94.0527 C5H6N2+ 1 94.0525 1.12 + 94.0652 C6H8N+ 1 94.0651 0.27 + 95.0604 C5H7N2+ 1 95.0604 0.77 + 108.0445 C6H6NO+ 1 108.0444 0.88 + 110.0601 C6H8NO+ 1 110.06 0.17 + 120.0557 C6H6N3+ 1 120.0556 1.01 + 156.0116 C6H6NO2S+ 1 156.0114 1.21 + 157.0067 C5H5N2O2S+ 1 157.0066 0.44 + 169.0765 C11H9N2+ 1 169.076 2.69 + 184.0871 C11H10N3+ 1 184.0869 1.09 + 186.1027 C11H12N3+ 1 186.1026 0.94 + 250.0647 C11H12N3O2S+ 1 250.0645 0.98 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 65.0385 43728.1 41 + 67.0415 1497.3 1 + 92.0496 700486.9 670 + 93.0448 18772.3 17 + 93.0574 58069.2 55 + 94.0527 77532.7 74 + 94.0652 4055.4 3 + 95.0604 502483.1 481 + 108.0445 777268.2 744 + 110.0601 18057.1 17 + 120.0557 17931.2 17 + 156.0116 1042974.9 999 + 157.0067 95043.4 91 + 169.0765 5453.8 5 + 184.0871 523371.4 501 + 186.1027 12490.2 11 + 250.0647 91618.1 87 +// diff --git a/UFZ/MSBNK-UFZ-WANA0178155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0178155BE0PH.txt new file mode 100644 index 00000000000..ad69d90e3c6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0178155BE0PH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA0178155BE0PH +RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Sulfapyridine +CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H11N3O2S +CH$EXACT_MASS: 249.057197592 +CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1 +CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +CH$LINK: CAS 144-83-2 +CH$LINK: CHEBI 132842 +CH$LINK: KEGG D02434 +CH$LINK: PUBCHEM CID:5336 +CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5145 +CH$LINK: COMPTOX DTXSID3026067 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.658 min +MS$FOCUSED_ION: BASE_PEAK 291.1463 +MS$FOCUSED_ION: PRECURSOR_M/Z 250.0645 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4474248.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4l-8900000000-1c1fcc6ba987b8ed7cb7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.4 + 67.0416 C4H5N+ 1 67.0417 -0.73 + 80.0494 C5H6N+ 1 80.0495 -1.11 + 92.0496 C6H6N+ 1 92.0495 1.46 + 93.0448 C5H5N2+ 1 93.0447 0.57 + 93.0574 C6H7N+ 1 93.0573 0.95 + 94.0527 C5H6N2+ 1 94.0525 1.28 + 95.0605 C5H7N2+ 1 95.0604 0.93 + 108.0445 C6H6NO+ 1 108.0444 1.09 + 110.0601 C6H8NO+ 1 110.06 0.86 + 120.0558 C6H6N3+ 1 120.0556 1.46 + 156.0116 C6H6NO2S+ 1 156.0114 1.41 + 157.0068 C5H5N2O2S+ 1 157.0066 1.02 + 169.0762 C11H9N2+ 1 169.076 1.16 + 184.0872 C11H10N3+ 1 184.0869 1.34 + 186.1029 C11H12N3+ 1 186.1026 2 + 250.0647 C11H12N3O2S+ 1 250.0645 0.73 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 65.0385 90091.4 72 + 67.0416 4715.2 3 + 80.0494 2828.8 2 + 92.0496 1243113.2 999 + 93.0448 39538.9 31 + 93.0574 76360.1 61 + 94.0527 125678.9 100 + 95.0605 563121.1 452 + 108.0445 1127181.5 905 + 110.0601 55077.5 44 + 120.0558 29308.2 23 + 156.0116 590061.1 474 + 157.0068 61936 49 + 169.0762 6330.9 5 + 184.0872 506358.5 406 + 186.1029 5530.6 4 + 250.0647 14317.3 11 +// diff --git a/UFZ/MSBNK-UFZ-WANA0178213166PH.txt b/UFZ/MSBNK-UFZ-WANA0178213166PH.txt new file mode 100644 index 00000000000..20757e72f6a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0178213166PH.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-UFZ-WANA0178213166PH +RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Sulfapyridine +CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H11N3O2S +CH$EXACT_MASS: 249.057197592 +CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1 +CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +CH$LINK: CAS 144-83-2 +CH$LINK: CHEBI 132842 +CH$LINK: KEGG D02434 +CH$LINK: PUBCHEM CID:5336 +CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5145 +CH$LINK: COMPTOX DTXSID3026067 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.683 min +MS$FOCUSED_ION: BASE_PEAK 250.0655 +MS$FOCUSED_ION: PRECURSOR_M/Z 250.0645 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8514793 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052f-9600000000-f77b22c6ecb188d26e21 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.27 + 67.0416 C4H5N+ 1 67.0417 -1.06 + 80.0495 C5H6N+ 1 80.0495 0.56 + 92.0496 C6H6N+ 1 92.0495 1.45 + 93.0448 C5H5N2+ 1 93.0447 0.8 + 93.0574 C6H7N+ 1 93.0573 1.02 + 94.0527 C5H6N2+ 1 94.0525 1.27 + 95.0605 C5H7N2+ 1 95.0604 1.01 + 96.0444 C5H6NO+ 1 96.0444 0.57 + 108.0445 C6H6NO+ 1 108.0444 1.22 + 110.0601 C6H8NO+ 1 110.06 0.85 + 120.0558 C6H6N3+ 1 120.0556 1.08 + 140.0167 C6H6NOS+ 1 140.0165 1.41 + 156.0116 C6H6NO2S+ 1 156.0114 1.52 + 157.0069 C5H5N2O2S+ 1 157.0066 1.91 + 167.0607 C11H7N2+ 1 167.0604 2.15 + 168.0687 C11H8N2+ 1 168.0682 2.96 + 169.0766 C11H9N2+ 1 169.076 3.4 + 183.0796 C11H9N3+ 1 183.0791 2.6 + 184.0872 C11H10N3+ 1 184.0869 1.59 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 65.0385 149634.5 98 + 67.0416 12184.3 8 + 80.0495 13207.8 8 + 92.0496 1518547.2 999 + 93.0448 60724.7 39 + 93.0574 86215.4 56 + 94.0527 145885.1 95 + 95.0605 567219.2 373 + 96.0444 2890.6 1 + 108.0445 1162667.1 764 + 110.0601 101400.1 66 + 120.0558 31015.6 20 + 140.0167 3085.8 2 + 156.0116 194760.4 128 + 157.0069 30092.8 19 + 167.0607 34951.7 22 + 168.0687 6790.1 4 + 169.0766 7027.8 4 + 183.0796 8678.3 5 + 184.0872 382439.2 251 +// diff --git a/UFZ/MSBNK-UFZ-WANA0178237762PH.txt b/UFZ/MSBNK-UFZ-WANA0178237762PH.txt new file mode 100644 index 00000000000..ca0f8adb9f0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0178237762PH.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-UFZ-WANA0178237762PH +RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Sulfapyridine +CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H11N3O2S +CH$EXACT_MASS: 249.057197592 +CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1 +CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +CH$LINK: CAS 144-83-2 +CH$LINK: CHEBI 132842 +CH$LINK: KEGG D02434 +CH$LINK: PUBCHEM CID:5336 +CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5145 +CH$LINK: COMPTOX DTXSID3026067 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.683 min +MS$FOCUSED_ION: BASE_PEAK 250.0655 +MS$FOCUSED_ION: PRECURSOR_M/Z 250.0645 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8514793 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052f-9500000000-60b75ec43c862e339e03 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.92 + 66.0338 C4H4N+ 1 66.0338 -1.14 + 67.0416 C4H5N+ 1 67.0417 -0.61 + 78.0341 C5H4N+ 1 78.0338 3.37 + 80.0496 C5H6N+ 1 80.0495 1.04 + 92.0496 C6H6N+ 1 92.0495 1.69 + 93.0448 C5H5N2+ 1 93.0447 0.96 + 93.0574 C6H7N+ 1 93.0573 1.1 + 94.0527 C5H6N2+ 1 94.0525 1.43 + 95.0605 C5H7N2+ 1 95.0604 1.17 + 96.0445 C5H6NO+ 1 96.0444 1.36 + 108.0446 C6H6NO+ 1 108.0444 1.5 + 110.0602 C6H8NO+ 1 110.06 1.13 + 120.0558 C6H6N3+ 1 120.0556 1.71 + 140.0171 C6H6NOS+ 1 140.0165 4.24 + 156.0117 C6H6NO2S+ 1 156.0114 1.91 + 157.007 C5H5N2O2S+ 1 157.0066 2.59 + 157.0763 C10H9N2+ 1 157.076 1.79 + 167.0607 C11H7N2+ 1 167.0604 1.88 + 168.0685 C11H8N2+ 1 168.0682 2.05 + 169.0762 C11H9N2+ 1 169.076 1.05 + 183.0795 C11H9N3+ 1 183.0791 2.1 + 184.0873 C11H10N3+ 1 184.0869 1.93 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 65.0385 275604.9 174 + 66.0338 3017.9 1 + 67.0416 33128.2 21 + 78.0341 5898.5 3 + 80.0496 42845.9 27 + 92.0496 1575717 999 + 93.0448 64229.9 40 + 93.0574 93027.4 58 + 94.0527 155925.4 98 + 95.0605 536174.1 339 + 96.0445 11662.8 7 + 108.0446 1092720.2 692 + 110.0602 133674 84 + 120.0558 28635.2 18 + 140.0171 2996.2 1 + 156.0117 53664.3 34 + 157.007 11945.3 7 + 157.0763 9291 5 + 167.0607 74285.9 47 + 168.0685 17136.9 10 + 169.0762 5911.4 3 + 183.0795 26106.7 16 + 184.0873 291053.4 184 +// diff --git a/UFZ/MSBNK-UFZ-WANA017825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA017825AF82PH.txt new file mode 100644 index 00000000000..23c8ff38caa --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA017825AF82PH.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-UFZ-WANA017825AF82PH +RECORD_TITLE: Sulfapyridine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Sulfapyridine +CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H11N3O2S +CH$EXACT_MASS: 249.057197592 +CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1 +CH$IUPAC: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14) +CH$LINK: CAS 144-83-2 +CH$LINK: CHEBI 132842 +CH$LINK: KEGG D02434 +CH$LINK: PUBCHEM CID:5336 +CH$LINK: INCHIKEY GECHUMIMRBOMGK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5145 +CH$LINK: COMPTOX DTXSID3026067 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.683 min +MS$FOCUSED_ION: BASE_PEAK 250.0655 +MS$FOCUSED_ION: PRECURSOR_M/Z 250.0645 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8514793 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052f-9400000000-7a02d6f2b6f962e37f50 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.5 + 66.0338 C4H4N+ 1 66.0338 -0.68 + 67.0416 C4H5N+ 1 67.0417 -1.29 + 78.0338 C5H4N+ 1 78.0338 0.24 + 80.0495 C5H6N+ 1 80.0495 0.56 + 92.0496 C6H6N+ 1 92.0495 1.28 + 93.0448 C5H5N2+ 1 93.0447 0.8 + 93.0574 C6H7N+ 1 93.0573 0.61 + 94.0526 C5H6N2+ 1 94.0525 1.02 + 95.0604 C5H7N2+ 1 95.0604 0.77 + 96.0445 C5H6NO+ 1 96.0444 0.88 + 108.0445 C6H6NO+ 1 108.0444 1.08 + 110.0601 C6H8NO+ 1 110.06 0.78 + 120.0558 C6H6N3+ 1 120.0556 1.65 + 156.0114 C6H6NO2S+ 1 156.0114 -0.14 + 157.0764 C10H9N2+ 1 157.076 2.47 + 167.0606 C11H7N2+ 1 167.0604 1.6 + 168.0684 C11H8N2+ 1 168.0682 1.24 + 169.0766 C11H9N2+ 1 169.076 3.31 + 183.0793 C11H9N3+ 1 183.0791 1.35 + 184.0871 C11H10N3+ 1 184.0869 1.1 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 65.0385 442830.8 341 + 66.0338 6964.6 5 + 67.0416 53589.2 41 + 78.0338 16241.2 12 + 80.0495 91216.4 70 + 92.0496 1295871.6 999 + 93.0448 49492 38 + 93.0574 89885.4 69 + 94.0526 131932.1 101 + 95.0604 463526.4 357 + 96.0445 19851.3 15 + 108.0445 862035.7 664 + 110.0601 113911.1 87 + 120.0558 17755 13 + 156.0114 11862.4 9 + 157.0764 12812.9 9 + 167.0606 97081.3 74 + 168.0684 27747.6 21 + 169.0766 3899.1 3 + 183.0793 32160.2 24 + 184.0871 147706.6 113 +// diff --git a/UFZ/MSBNK-UFZ-WANA017901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA017901AD6CPH.txt new file mode 100644 index 00000000000..b04834732e5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA017901AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA017901AD6CPH +RECORD_TITLE: Desethylterbutylazine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desethylterbutylazine +CH$NAME: Desethylterbuthylazine +CH$NAME: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H12ClN5 +CH$EXACT_MASS: 201.078123064 +CH$SMILES: CC(C)(C)NC1=NC(Cl)=NC(N)=N1 +CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +CH$LINK: CAS 30125-63-4 +CH$LINK: CHEBI 83522 +CH$LINK: PUBCHEM CID:108201 +CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 97278 +CH$LINK: COMPTOX DTXSID80184211 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.090 min +MS$FOCUSED_ION: BASE_PEAK 202.0857 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27400540 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-397415206ef836d3e261 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 146.0226 C3H5ClN5+ 1 146.0228 -1.66 + 202.0851 C7H13ClN5+ 1 202.0854 -1.61 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 146.0226 308885 64 + 202.0851 4807716 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA017903B085PH.txt b/UFZ/MSBNK-UFZ-WANA017903B085PH.txt new file mode 100644 index 00000000000..1b6ea2e5fd3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA017903B085PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA017903B085PH +RECORD_TITLE: Desethylterbutylazine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desethylterbutylazine +CH$NAME: Desethylterbuthylazine +CH$NAME: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H12ClN5 +CH$EXACT_MASS: 201.078123064 +CH$SMILES: CC(C)(C)NC1=NC(Cl)=NC(N)=N1 +CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +CH$LINK: CAS 30125-63-4 +CH$LINK: CHEBI 83522 +CH$LINK: PUBCHEM CID:108201 +CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 97278 +CH$LINK: COMPTOX DTXSID80184211 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.090 min +MS$FOCUSED_ION: BASE_PEAK 202.0857 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27400540 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0190000000-8f6fc9dbcc21a8e27b20 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 146.0225 C3H5ClN5+ 1 146.0228 -1.76 + 202.0851 C7H13ClN5+ 1 202.0854 -1.68 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 146.0225 836774.8 220 + 202.0851 3791208.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA017905070APH.txt b/UFZ/MSBNK-UFZ-WANA017905070APH.txt new file mode 100644 index 00000000000..34e6a2af06a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA017905070APH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA017905070APH +RECORD_TITLE: Desethylterbutylazine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desethylterbutylazine +CH$NAME: Desethylterbuthylazine +CH$NAME: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H12ClN5 +CH$EXACT_MASS: 201.078123064 +CH$SMILES: CC(C)(C)NC1=NC(Cl)=NC(N)=N1 +CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +CH$LINK: CAS 30125-63-4 +CH$LINK: CHEBI 83522 +CH$LINK: PUBCHEM CID:108201 +CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 97278 +CH$LINK: COMPTOX DTXSID80184211 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.090 min +MS$FOCUSED_ION: BASE_PEAK 202.0857 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27400540 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f6t-0980000000-9b81db7f62687965f661 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 146.0225 C3H5ClN5+ 1 146.0228 -1.87 + 202.0851 C7H13ClN5+ 1 202.0854 -1.61 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 146.0225 1339623.1 999 + 202.0851 1303906.5 972 +// diff --git a/UFZ/MSBNK-UFZ-WANA017911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA017911C9CFPH.txt new file mode 100644 index 00000000000..7af18b8fda6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA017911C9CFPH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA017911C9CFPH +RECORD_TITLE: Desethylterbutylazine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desethylterbutylazine +CH$NAME: Desethylterbuthylazine +CH$NAME: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H12ClN5 +CH$EXACT_MASS: 201.078123064 +CH$SMILES: CC(C)(C)NC1=NC(Cl)=NC(N)=N1 +CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +CH$LINK: CAS 30125-63-4 +CH$LINK: CHEBI 83522 +CH$LINK: PUBCHEM CID:108201 +CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 97278 +CH$LINK: COMPTOX DTXSID80184211 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.061 min +MS$FOCUSED_ION: BASE_PEAK 202.0857 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36674688 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0920000000-1f91b4ad86a47d887c12 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0055 CH4ClN2+ 1 79.0058 -2.77 + 104.0008 C2H3ClN3+ 1 104.001 -1.53 + 110.0457 C3H4N5+ 1 110.0461 -3.41 + 146.0225 C3H5ClN5+ 1 146.0228 -1.98 + 202.0851 C7H13ClN5+ 1 202.0854 -1.62 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 79.0055 30119.3 2 + 104.0008 22417.4 1 + 110.0457 29687 2 + 146.0225 11310601 999 + 202.0851 2648756.2 233 +// diff --git a/UFZ/MSBNK-UFZ-WANA017913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA017913D9F1PH.txt new file mode 100644 index 00000000000..ed5d98b9d56 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA017913D9F1PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA017913D9F1PH +RECORD_TITLE: Desethylterbutylazine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desethylterbutylazine +CH$NAME: Desethylterbuthylazine +CH$NAME: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H12ClN5 +CH$EXACT_MASS: 201.078123064 +CH$SMILES: CC(C)(C)NC1=NC(Cl)=NC(N)=N1 +CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +CH$LINK: CAS 30125-63-4 +CH$LINK: CHEBI 83522 +CH$LINK: PUBCHEM CID:108201 +CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 97278 +CH$LINK: COMPTOX DTXSID80184211 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.061 min +MS$FOCUSED_ION: BASE_PEAK 202.0857 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36674688 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-3ac89c6e6ae2a3ba70a0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.024 C2H2N3+ 1 68.0243 -4.05 + 79.0056 CH4ClN2+ 1 79.0058 -2.38 + 104.0008 C2H3ClN3+ 1 104.001 -1.68 + 110.046 C3H4N5+ 1 110.0461 -1.47 + 132.0321 C4H7ClN3+ 1 132.0323 -1.71 + 146.0225 C3H5ClN5+ 1 146.0228 -1.98 + 202.0851 C7H13ClN5+ 1 202.0854 -1.62 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 68.024 62028.6 7 + 79.0056 162905.1 19 + 104.0008 139378.6 16 + 110.046 115607.3 13 + 132.0321 9926.6 1 + 146.0225 8480567 999 + 202.0851 438093.4 51 +// diff --git a/UFZ/MSBNK-UFZ-WANA0179155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0179155BE0PH.txt new file mode 100644 index 00000000000..ab01c229c00 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0179155BE0PH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA0179155BE0PH +RECORD_TITLE: Desethylterbutylazine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desethylterbutylazine +CH$NAME: Desethylterbuthylazine +CH$NAME: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H12ClN5 +CH$EXACT_MASS: 201.078123064 +CH$SMILES: CC(C)(C)NC1=NC(Cl)=NC(N)=N1 +CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +CH$LINK: CAS 30125-63-4 +CH$LINK: CHEBI 83522 +CH$LINK: PUBCHEM CID:108201 +CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 97278 +CH$LINK: COMPTOX DTXSID80184211 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.061 min +MS$FOCUSED_ION: BASE_PEAK 202.0857 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36674688 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-0f7c307d3017e6dc8cc0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0241 C2H2N3+ 1 68.0243 -3.71 + 79.0056 CH4ClN2+ 1 79.0058 -2.19 + 104.0008 C2H3ClN3+ 1 104.001 -1.46 + 110.046 C3H4N5+ 1 110.0461 -1.33 + 124.0869 C6H10N3+ 1 124.0869 0.04 + 132.0318 C4H7ClN3+ 1 132.0323 -4.02 + 146.0225 C3H5ClN5+ 1 146.0228 -1.77 + 202.0852 C7H13ClN5+ 1 202.0854 -1.1 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 68.0241 178065.7 30 + 79.0056 414706.8 70 + 104.0008 394617.2 67 + 110.046 234359.5 39 + 124.0869 9612.7 1 + 132.0318 9270.2 1 + 146.0225 5868111 999 + 202.0852 52223.2 8 +// diff --git a/UFZ/MSBNK-UFZ-WANA0179213166PH.txt b/UFZ/MSBNK-UFZ-WANA0179213166PH.txt new file mode 100644 index 00000000000..aee9cf6c8cb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0179213166PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA0179213166PH +RECORD_TITLE: Desethylterbutylazine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desethylterbutylazine +CH$NAME: Desethylterbuthylazine +CH$NAME: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H12ClN5 +CH$EXACT_MASS: 201.078123064 +CH$SMILES: CC(C)(C)NC1=NC(Cl)=NC(N)=N1 +CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +CH$LINK: CAS 30125-63-4 +CH$LINK: CHEBI 83522 +CH$LINK: PUBCHEM CID:108201 +CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 97278 +CH$LINK: COMPTOX DTXSID80184211 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.024 min +MS$FOCUSED_ION: BASE_PEAK 202.0858 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 50646184 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-1900000000-8298291509466c2b8b6c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9789 CHClN+ 1 61.9792 -4.97 + 68.0241 C2H2N3+ 1 68.0243 -3.94 + 79.0056 CH4ClN2+ 1 79.0058 -2.32 + 104.0008 C2H3ClN3+ 1 104.001 -1.69 + 110.0459 C3H4N5+ 1 110.0461 -1.62 + 146.0225 C3H5ClN5+ 1 146.0228 -1.75 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 61.9789 11533.8 1 + 68.0241 645446.4 86 + 79.0056 1295059 172 + 104.0008 1447295.5 193 + 110.0459 672377.2 89 + 146.0225 7482382.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0179237762PH.txt b/UFZ/MSBNK-UFZ-WANA0179237762PH.txt new file mode 100644 index 00000000000..ea73f9adeeb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0179237762PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA0179237762PH +RECORD_TITLE: Desethylterbutylazine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desethylterbutylazine +CH$NAME: Desethylterbuthylazine +CH$NAME: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H12ClN5 +CH$EXACT_MASS: 201.078123064 +CH$SMILES: CC(C)(C)NC1=NC(Cl)=NC(N)=N1 +CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +CH$LINK: CAS 30125-63-4 +CH$LINK: CHEBI 83522 +CH$LINK: PUBCHEM CID:108201 +CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 97278 +CH$LINK: COMPTOX DTXSID80184211 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.024 min +MS$FOCUSED_ION: BASE_PEAK 202.0858 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 50646184 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-3900000000-3a3100d00781250886be +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.979 CHClN+ 1 61.9792 -3.49 + 68.0241 C2H2N3+ 1 68.0243 -3.15 + 79.0056 CH4ClN2+ 1 79.0058 -1.65 + 85.0507 C2H5N4+ 1 85.0509 -1.48 + 104.0009 C2H3ClN3+ 1 104.001 -1.03 + 110.046 C3H4N5+ 1 110.0461 -1 + 146.0227 C3H5ClN5+ 1 146.0228 -1.02 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 61.979 34607.8 6 + 68.0241 1104489.4 191 + 79.0056 2002919.4 347 + 85.0507 13598.2 2 + 104.0009 2456918 426 + 110.046 818150.4 141 + 146.0227 5757693 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA017925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA017925AF82PH.txt new file mode 100644 index 00000000000..13468cbcbbc --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA017925AF82PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA017925AF82PH +RECORD_TITLE: Desethylterbutylazine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desethylterbutylazine +CH$NAME: Desethylterbuthylazine +CH$NAME: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H12ClN5 +CH$EXACT_MASS: 201.078123064 +CH$SMILES: CC(C)(C)NC1=NC(Cl)=NC(N)=N1 +CH$IUPAC: InChI=1S/C7H12ClN5/c1-7(2,3)13-6-11-4(8)10-5(9)12-6/h1-3H3,(H3,9,10,11,12,13) +CH$LINK: CAS 30125-63-4 +CH$LINK: CHEBI 83522 +CH$LINK: PUBCHEM CID:108201 +CH$LINK: INCHIKEY LMKQNTMFZLAJDV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 97278 +CH$LINK: COMPTOX DTXSID80184211 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.024 min +MS$FOCUSED_ION: BASE_PEAK 202.0858 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 50646184 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f92-5900000000-9d8cd2730e5ff10ee049 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.024 C2H2N3+ 1 68.0243 -4.28 + 79.0055 CH4ClN2+ 1 79.0058 -2.71 + 104.0008 C2H3ClN3+ 1 104.001 -2.06 + 110.0459 C3H4N5+ 1 110.0461 -2.18 + 146.0225 C3H5ClN5+ 1 146.0228 -2.17 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 68.024 2757580.8 467 + 79.0055 4120276.8 698 + 104.0008 5055187.5 856 + 110.0459 1302012.1 220 + 146.0225 5895402.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA018001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA018001AD6CPH.txt new file mode 100644 index 00000000000..e827a22f83c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA018001AD6CPH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA018001AD6CPH +RECORD_TITLE: Ethion; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ethion +CH$NAME: diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H22O4P2S4 +CH$EXACT_MASS: 383.987616444 +CH$SMILES: CCOP(=S)(OCC)SCSP(=S)(OCC)OCC +CH$IUPAC: InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3 +CH$LINK: CAS 563-12-2 +CH$LINK: CHEBI 38663 +CH$LINK: KEGG C18725 +CH$LINK: PUBCHEM CID:3286 +CH$LINK: INCHIKEY RIZMRRKBZQXFOY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3171 +CH$LINK: COMPTOX DTXSID2024086 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.702 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 384.9949 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2949609 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0920000000-ec3a1b56bca536955dbd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 75.0262 C3H7S+ 1 75.0263 -0.95 + 153.0139 C4H10O2PS+ 1 153.0134 3.44 + 170.9705 C3H8O2PS2+ 1 170.9698 4.29 + 199.0019 C5H12O2PS2+ 1 199.0011 4.1 + 215.0331 C6H16O2PS2+ 1 215.0324 3.33 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 75.0262 1092.3 36 + 153.0139 2488.3 83 + 170.9705 9044.5 301 + 199.0019 29944.2 999 + 215.0331 11838.9 394 +// diff --git a/UFZ/MSBNK-UFZ-WANA018003B085PH.txt b/UFZ/MSBNK-UFZ-WANA018003B085PH.txt new file mode 100644 index 00000000000..0aefa8a13b7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA018003B085PH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA018003B085PH +RECORD_TITLE: Ethion; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ethion +CH$NAME: diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H22O4P2S4 +CH$EXACT_MASS: 383.987616444 +CH$SMILES: CCOP(=S)(OCC)SCSP(=S)(OCC)OCC +CH$IUPAC: InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3 +CH$LINK: CAS 563-12-2 +CH$LINK: CHEBI 38663 +CH$LINK: KEGG C18725 +CH$LINK: PUBCHEM CID:3286 +CH$LINK: INCHIKEY RIZMRRKBZQXFOY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3171 +CH$LINK: COMPTOX DTXSID2024086 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.702 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 384.9949 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2949609 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00r2-0920000000-0c3e70dc56634c0bdae6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 75.0265 C3H7S+ 1 75.0263 2.51 + 124.9825 C2H6O2PS+ 1 124.9821 3.77 + 142.9391 CH4O2PS2+ 1 142.9385 4.46 + 153.0141 C4H10O2PS+ 1 153.0134 4.83 + 170.9705 C3H8O2PS2+ 1 170.9698 4.38 + 199.0017 C5H12O2PS2+ 1 199.0011 3.34 + 215.0331 C6H16O2PS2+ 1 215.0324 3.12 + 230.973 C5H12O2PS3+ 1 230.9732 -0.47 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 75.0265 1937 103 + 124.9825 3785.2 201 + 142.9391 7449.8 397 + 153.0141 4167.9 222 + 170.9705 12921.4 688 + 199.0017 18744.5 999 + 215.0331 11045.2 588 + 230.973 1377.3 73 +// diff --git a/UFZ/MSBNK-UFZ-WANA018005070APH.txt b/UFZ/MSBNK-UFZ-WANA018005070APH.txt new file mode 100644 index 00000000000..51f30c143cd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA018005070APH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA018005070APH +RECORD_TITLE: Ethion; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ethion +CH$NAME: diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H22O4P2S4 +CH$EXACT_MASS: 383.987616444 +CH$SMILES: CCOP(=S)(OCC)SCSP(=S)(OCC)OCC +CH$IUPAC: InChI=1S/C9H22O4P2S4/c1-5-10-14(16,11-6-2)18-9-19-15(17,12-7-3)13-8-4/h5-9H2,1-4H3 +CH$LINK: CAS 563-12-2 +CH$LINK: CHEBI 38663 +CH$LINK: KEGG C18725 +CH$LINK: PUBCHEM CID:3286 +CH$LINK: INCHIKEY RIZMRRKBZQXFOY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3171 +CH$LINK: COMPTOX DTXSID2024086 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.702 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 384.9949 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2949609 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-006y-1910000000-a2cc4cfef05482e7d428 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.9512 H2O2PS+ 1 96.9508 4.64 + 142.9391 CH4O2PS2+ 1 142.9385 4.46 + 170.9706 C3H8O2PS2+ 1 170.9698 4.74 + 199.002 C5H12O2PS2+ 1 199.0011 4.56 + 215.0333 C6H16O2PS2+ 1 215.0324 4.32 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 96.9512 2280.5 316 + 142.9391 7199.9 999 + 170.9706 5794.1 803 + 199.002 1920.3 266 + 215.0333 1965.8 272 +// diff --git a/UFZ/MSBNK-UFZ-WANA0182213166PH.txt b/UFZ/MSBNK-UFZ-WANA0182213166PH.txt new file mode 100644 index 00000000000..7cccc24486d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0182213166PH.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-UFZ-WANA0182213166PH +RECORD_TITLE: Ethyl azinphos; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ethyl azinphos +CH$NAME: Azinphos-ethyl +CH$NAME: 3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H16N3O3PS2 +CH$EXACT_MASS: 345.037070002 +CH$SMILES: CCOP(=S)(OCC)SCN1N=NC2=CC=CC=C2C1=O +CH$IUPAC: InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3 +CH$LINK: CAS 2642-71-9 +CH$LINK: CHEBI 38587 +CH$LINK: KEGG C18644 +CH$LINK: PUBCHEM CID:17531 +CH$LINK: INCHIKEY RQVGAIADHNPSME-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16576 +CH$LINK: COMPTOX DTXSID5037498 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.860 min +MS$FOCUSED_ION: BASE_PEAK 346.0455 +MS$FOCUSED_ION: PRECURSOR_M/Z 346.0443 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2816984.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-08g0-0900000000-8657ba566f3683c15438 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0388 C2H8NP+ 2 77.0389 -1.47 + 105.0454 H11NO3S+ 2 105.0454 0.01 + 109.0112 C2H8NPS+ 2 109.011 2.02 + 114.9619 H4O3PS+ 1 114.9613 4.67 + 132.0448 C4H9N2OP+ 2 132.0447 1.01 + 137.0062 C3H8NOPS+ 2 137.0059 2.18 + 142.939 CH4O2PS2+ 1 142.9385 3.69 + 176.0462 C8H6N3O2+ 3 176.0455 4.44 + 194.0569 C8H8N3O3+ 1 194.056 4.53 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 77.0388 1818.1 140 + 105.0454 1984.1 153 + 109.0112 4840.5 374 + 114.9619 12909.4 999 + 132.0448 2008.3 155 + 137.0062 12686.1 981 + 142.939 1420.3 109 + 176.0462 3286.5 254 + 194.0569 4775.6 369 +// diff --git a/UFZ/MSBNK-UFZ-WANA0182237762PH.txt b/UFZ/MSBNK-UFZ-WANA0182237762PH.txt new file mode 100644 index 00000000000..6381f632753 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0182237762PH.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UFZ-WANA0182237762PH +RECORD_TITLE: Ethyl azinphos; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ethyl azinphos +CH$NAME: Azinphos-ethyl +CH$NAME: 3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H16N3O3PS2 +CH$EXACT_MASS: 345.037070002 +CH$SMILES: CCOP(=S)(OCC)SCN1N=NC2=CC=CC=C2C1=O +CH$IUPAC: InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3 +CH$LINK: CAS 2642-71-9 +CH$LINK: CHEBI 38587 +CH$LINK: KEGG C18644 +CH$LINK: PUBCHEM CID:17531 +CH$LINK: INCHIKEY RQVGAIADHNPSME-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16576 +CH$LINK: COMPTOX DTXSID5037498 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.860 min +MS$FOCUSED_ION: BASE_PEAK 346.0455 +MS$FOCUSED_ION: PRECURSOR_M/Z 346.0443 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2816984.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-08g0-0900000000-cc3120664fce95b1279e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0389 C2H8NP+ 2 77.0389 -0.29 + 105.0454 H11NO3S+ 2 105.0454 -0.58 + 109.0112 C2H8NPS+ 1 109.011 2.16 + 114.9618 H4O3PS+ 1 114.9613 4.34 + 137.0061 C3H8NOPS+ 2 137.0059 1.73 + 176.0455 C8H6N3O2+ 2 176.0455 0.54 + 194.0568 C8H8N3O3+ 1 194.056 4.14 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 77.0389 2552.4 236 + 105.0454 2196.8 203 + 109.0112 7310.1 677 + 114.9618 10773.9 999 + 137.0061 8415 780 + 176.0455 2711.5 251 + 194.0568 3238.4 300 +// diff --git a/UFZ/MSBNK-UFZ-WANA018225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA018225AF82PH.txt new file mode 100644 index 00000000000..7575f9a6c4d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA018225AF82PH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA018225AF82PH +RECORD_TITLE: Ethyl azinphos; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ethyl azinphos +CH$NAME: Azinphos-ethyl +CH$NAME: 3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H16N3O3PS2 +CH$EXACT_MASS: 345.037070002 +CH$SMILES: CCOP(=S)(OCC)SCN1N=NC2=CC=CC=C2C1=O +CH$IUPAC: InChI=1S/C12H16N3O3PS2/c1-3-17-19(20,18-4-2)21-9-15-12(16)10-7-5-6-8-11(10)13-14-15/h5-8H,3-4,9H2,1-2H3 +CH$LINK: CAS 2642-71-9 +CH$LINK: CHEBI 38587 +CH$LINK: KEGG C18644 +CH$LINK: PUBCHEM CID:17531 +CH$LINK: INCHIKEY RQVGAIADHNPSME-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16576 +CH$LINK: COMPTOX DTXSID5037498 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.860 min +MS$FOCUSED_ION: BASE_PEAK 346.0455 +MS$FOCUSED_ION: PRECURSOR_M/Z 346.0443 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2816984.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-08fr-0900000000-73ea69ce2f8e8ba21933 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0111 C2H8NPS+ 2 109.011 1.53 + 114.9619 H4O3PS+ 1 114.9613 4.74 + 137.0058 C3H8NOPS+ 2 137.0059 -0.6 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 109.0111 4055.3 796 + 114.9619 5088.6 999 + 137.0058 1815.5 356 +// diff --git a/UFZ/MSBNK-UFZ-WANA018401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA018401AD6CPH.txt new file mode 100644 index 00000000000..85859efeeba --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA018401AD6CPH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA018401AD6CPH +RECORD_TITLE: Desisopropylatrazine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desisopropylatrazine +CH$NAME: Deisopropylatrazine +CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H8ClN5 +CH$EXACT_MASS: 173.046822936 +CH$SMILES: CCNC1=NC(Cl)=NC(N)=N1 +CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +CH$LINK: CAS 1007-28-9 +CH$LINK: CHEBI 27399 +CH$LINK: KEGG C06556 +CH$LINK: PUBCHEM CID:13878 +CH$LINK: INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13278 +CH$LINK: COMPTOX DTXSID0037495 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.214 min +MS$FOCUSED_ION: BASE_PEAK 174.0544 +MS$FOCUSED_ION: PRECURSOR_M/Z 174.0541 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10249707 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-27dccb60d000ce338ff6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 174.0538 C5H9ClN5+ 1 174.0541 -1.74 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 174.0538 3204524.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA018403B085PH.txt b/UFZ/MSBNK-UFZ-WANA018403B085PH.txt new file mode 100644 index 00000000000..5b577140270 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA018403B085PH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA018403B085PH +RECORD_TITLE: Desisopropylatrazine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desisopropylatrazine +CH$NAME: Deisopropylatrazine +CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H8ClN5 +CH$EXACT_MASS: 173.046822936 +CH$SMILES: CCNC1=NC(Cl)=NC(N)=N1 +CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +CH$LINK: CAS 1007-28-9 +CH$LINK: CHEBI 27399 +CH$LINK: KEGG C06556 +CH$LINK: PUBCHEM CID:13878 +CH$LINK: INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13278 +CH$LINK: COMPTOX DTXSID0037495 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.214 min +MS$FOCUSED_ION: BASE_PEAK 174.0544 +MS$FOCUSED_ION: PRECURSOR_M/Z 174.0541 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10249707 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-f39b281d9695fd959806 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0056 CH4ClN2+ 1 79.0058 -2.3 + 132.0323 C4H7ClN3+ 1 132.0323 0.14 + 146.0228 C3H5ClN5+ 1 146.0228 -0.2 + 174.0539 C5H9ClN5+ 1 174.0541 -1.12 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 79.0056 5640.8 1 + 132.0323 4985.2 1 + 146.0228 6907 1 + 174.0539 3497990.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA018405070APH.txt b/UFZ/MSBNK-UFZ-WANA018405070APH.txt new file mode 100644 index 00000000000..29ae3cf1b76 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA018405070APH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA018405070APH +RECORD_TITLE: Desisopropylatrazine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desisopropylatrazine +CH$NAME: Deisopropylatrazine +CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H8ClN5 +CH$EXACT_MASS: 173.046822936 +CH$SMILES: CCNC1=NC(Cl)=NC(N)=N1 +CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +CH$LINK: CAS 1007-28-9 +CH$LINK: CHEBI 27399 +CH$LINK: KEGG C06556 +CH$LINK: PUBCHEM CID:13878 +CH$LINK: INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13278 +CH$LINK: COMPTOX DTXSID0037495 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.214 min +MS$FOCUSED_ION: BASE_PEAK 174.0544 +MS$FOCUSED_ION: PRECURSOR_M/Z 174.0541 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10249707 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-42c43d79494791b93eec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0241 C2H2N3+ 1 68.0243 -3.95 + 79.0055 CH4ClN2+ 1 79.0058 -2.98 + 96.0554 C4H6N3+ 1 96.0556 -1.84 + 104.0009 C2H3ClN3+ 1 104.001 -1.25 + 132.0321 C4H7ClN3+ 1 132.0323 -1.71 + 138.0772 C5H8N5+ 1 138.0774 -1.34 + 146.0225 C3H5ClN5+ 1 146.0228 -1.76 + 174.0538 C5H9ClN5+ 1 174.0541 -1.56 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 68.0241 12466.5 3 + 79.0055 45451.3 13 + 96.0554 30132.3 9 + 104.0009 7531.4 2 + 132.0321 56701.6 16 + 138.0772 12955.5 3 + 146.0225 36331.1 10 + 174.0538 3339312 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA018411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA018411C9CFPH.txt new file mode 100644 index 00000000000..50d82822ff5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA018411C9CFPH.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-UFZ-WANA018411C9CFPH +RECORD_TITLE: Desisopropylatrazine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desisopropylatrazine +CH$NAME: Deisopropylatrazine +CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H8ClN5 +CH$EXACT_MASS: 173.046822936 +CH$SMILES: CCNC1=NC(Cl)=NC(N)=N1 +CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +CH$LINK: CAS 1007-28-9 +CH$LINK: CHEBI 27399 +CH$LINK: KEGG C06556 +CH$LINK: PUBCHEM CID:13878 +CH$LINK: INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13278 +CH$LINK: COMPTOX DTXSID0037495 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.235 min +MS$FOCUSED_ION: BASE_PEAK 174.0544 +MS$FOCUSED_ION: PRECURSOR_M/Z 174.0541 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10371205 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-1900000000-6abe2e2b92d0ce1bcc8a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0241 C2H2N3+ 1 68.0243 -3.71 + 71.0601 C3H7N2+ 1 71.0604 -3.55 + 79.0056 CH4ClN2+ 1 79.0058 -2.28 + 90.0103 C3H5ClN+ 1 90.0105 -2.73 + 96.0555 C4H6N3+ 1 96.0556 -1.45 + 104.0008 C2H3ClN3+ 1 104.001 -1.68 + 110.046 C3H4N5+ 1 110.0461 -1.54 + 132.0321 C4H7ClN3+ 1 132.0323 -1.59 + 138.0772 C5H8N5+ 1 138.0774 -1.44 + 146.0226 C3H5ClN5+ 1 146.0228 -1.35 + 174.0538 C5H9ClN5+ 1 174.0541 -1.48 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 68.0241 68409.2 21 + 71.0601 23430.1 7 + 79.0056 180629.3 58 + 90.0103 6395.1 2 + 96.0555 181879.8 58 + 104.0008 57076 18 + 110.046 7309.6 2 + 132.0321 265050.1 85 + 138.0772 59035 18 + 146.0226 145061 46 + 174.0538 3109110 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA018413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA018413D9F1PH.txt new file mode 100644 index 00000000000..f082f1fe020 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA018413D9F1PH.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-UFZ-WANA018413D9F1PH +RECORD_TITLE: Desisopropylatrazine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desisopropylatrazine +CH$NAME: Deisopropylatrazine +CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H8ClN5 +CH$EXACT_MASS: 173.046822936 +CH$SMILES: CCNC1=NC(Cl)=NC(N)=N1 +CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +CH$LINK: CAS 1007-28-9 +CH$LINK: CHEBI 27399 +CH$LINK: KEGG C06556 +CH$LINK: PUBCHEM CID:13878 +CH$LINK: INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13278 +CH$LINK: COMPTOX DTXSID0037495 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.235 min +MS$FOCUSED_ION: BASE_PEAK 174.0544 +MS$FOCUSED_ION: PRECURSOR_M/Z 174.0541 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10371205 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-2900000000-8ab6906f94e40ea0538e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.979 CHClN+ 1 61.9792 -3.46 + 68.0241 C2H2N3+ 1 68.0243 -3.27 + 71.0602 C3H7N2+ 1 71.0604 -3.01 + 79.0056 CH4ClN2+ 1 79.0058 -1.7 + 90.0105 C3H5ClN+ 1 90.0105 -0.27 + 96.0555 C4H6N3+ 1 96.0556 -1.06 + 104.0009 C2H3ClN3+ 1 104.001 -1.16 + 110.046 C3H4N5+ 1 110.0461 -0.85 + 132.0321 C4H7ClN3+ 1 132.0323 -1.24 + 138.0773 C5H8N5+ 1 138.0774 -1.21 + 146.0226 C3H5ClN5+ 1 146.0228 -1.03 + 174.0539 C5H9ClN5+ 1 174.0541 -1.04 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 61.979 6032.7 2 + 68.0241 166578.1 74 + 71.0602 81900.4 36 + 79.0056 337842.6 150 + 90.0105 15649 6 + 96.0555 438499.7 195 + 104.0009 184856.7 82 + 110.046 21686.5 9 + 132.0321 520091.4 231 + 138.0773 120765.6 53 + 146.0226 262520.7 117 + 174.0539 2241129 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0184155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0184155BE0PH.txt new file mode 100644 index 00000000000..a2515f79d48 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0184155BE0PH.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-UFZ-WANA0184155BE0PH +RECORD_TITLE: Desisopropylatrazine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desisopropylatrazine +CH$NAME: Deisopropylatrazine +CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H8ClN5 +CH$EXACT_MASS: 173.046822936 +CH$SMILES: CCNC1=NC(Cl)=NC(N)=N1 +CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +CH$LINK: CAS 1007-28-9 +CH$LINK: CHEBI 27399 +CH$LINK: KEGG C06556 +CH$LINK: PUBCHEM CID:13878 +CH$LINK: INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13278 +CH$LINK: COMPTOX DTXSID0037495 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.235 min +MS$FOCUSED_ION: BASE_PEAK 174.0544 +MS$FOCUSED_ION: PRECURSOR_M/Z 174.0541 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10371205 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-5900000000-580ab87841e445e1279a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9789 CHClN+ 1 61.9792 -4.13 + 68.0241 C2H2N3+ 1 68.0243 -3.49 + 71.0602 C3H7N2+ 1 71.0604 -3.12 + 79.0056 CH4ClN2+ 1 79.0058 -1.9 + 90.0104 C3H5ClN+ 1 90.0105 -1.12 + 96.0555 C4H6N3+ 1 96.0556 -1.29 + 104.0009 C2H3ClN3+ 1 104.001 -1.38 + 107.037 C3H8ClN2+ 1 107.0371 -0.74 + 110.046 C3H4N5+ 1 110.0461 -1.2 + 132.0321 C4H7ClN3+ 1 132.0323 -1.47 + 138.0772 C5H8N5+ 1 138.0774 -1.33 + 146.0226 C3H5ClN5+ 1 146.0228 -1.24 + 174.0539 C5H9ClN5+ 1 174.0541 -1.21 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 61.9789 12563.6 9 + 68.0241 334575.5 259 + 71.0602 178389.5 138 + 79.0056 418675.8 324 + 90.0104 23486.2 18 + 96.0555 670833.9 520 + 104.0009 399678.7 309 + 107.037 2499.5 1 + 110.046 44666.2 34 + 132.0321 670526.3 519 + 138.0772 151998.2 117 + 146.0226 321112 248 + 174.0539 1288426.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0184213166PH.txt b/UFZ/MSBNK-UFZ-WANA0184213166PH.txt new file mode 100644 index 00000000000..071f5d0d1e1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0184213166PH.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-UFZ-WANA0184213166PH +RECORD_TITLE: Desisopropylatrazine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desisopropylatrazine +CH$NAME: Deisopropylatrazine +CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H8ClN5 +CH$EXACT_MASS: 173.046822936 +CH$SMILES: CCNC1=NC(Cl)=NC(N)=N1 +CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +CH$LINK: CAS 1007-28-9 +CH$LINK: CHEBI 27399 +CH$LINK: KEGG C06556 +CH$LINK: PUBCHEM CID:13878 +CH$LINK: INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13278 +CH$LINK: COMPTOX DTXSID0037495 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.245 min +MS$FOCUSED_ION: BASE_PEAK 174.0545 +MS$FOCUSED_ION: PRECURSOR_M/Z 174.0541 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10711749 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0fyk-7900000000-e84ef459a6e827029d54 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.979 CHClN+ 1 61.9792 -3.92 + 68.0241 C2H2N3+ 1 68.0243 -3.04 + 71.0602 C3H7N2+ 1 71.0604 -2.7 + 79.0056 CH4ClN2+ 1 79.0058 -1.55 + 90.0104 C3H5ClN+ 1 90.0105 -1.22 + 96.0555 C4H6N3+ 1 96.0556 -0.89 + 104.0009 C2H3ClN3+ 1 104.001 -1.03 + 107.0371 C3H8ClN2+ 1 107.0371 0.82 + 110.046 C3H4N5+ 1 110.0461 -1.07 + 132.0322 C4H7ClN3+ 1 132.0323 -1 + 138.0773 C5H8N5+ 1 138.0774 -0.96 + 146.0227 C3H5ClN5+ 1 146.0228 -0.7 + 174.054 C5H9ClN5+ 1 174.0541 -0.63 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 61.979 28574.7 36 + 68.0241 564056 719 + 71.0602 292710.3 373 + 79.0056 478765.8 610 + 90.0104 35366.2 45 + 96.0555 782919.4 999 + 104.0009 742107.9 946 + 107.0371 2224.7 2 + 110.046 76563.7 97 + 132.0322 646377.3 824 + 138.0773 142692 182 + 146.0227 299711.2 382 + 174.054 675754.6 862 +// diff --git a/UFZ/MSBNK-UFZ-WANA0184237762PH.txt b/UFZ/MSBNK-UFZ-WANA0184237762PH.txt new file mode 100644 index 00000000000..b00d37a1c84 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0184237762PH.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-UFZ-WANA0184237762PH +RECORD_TITLE: Desisopropylatrazine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desisopropylatrazine +CH$NAME: Deisopropylatrazine +CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H8ClN5 +CH$EXACT_MASS: 173.046822936 +CH$SMILES: CCNC1=NC(Cl)=NC(N)=N1 +CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +CH$LINK: CAS 1007-28-9 +CH$LINK: CHEBI 27399 +CH$LINK: KEGG C06556 +CH$LINK: PUBCHEM CID:13878 +CH$LINK: INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13278 +CH$LINK: COMPTOX DTXSID0037495 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.245 min +MS$FOCUSED_ION: BASE_PEAK 174.0545 +MS$FOCUSED_ION: PRECURSOR_M/Z 174.0541 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10711749 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0v4j-9700000000-2cf6a39856300a30a1ac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9789 CHClN+ 1 61.9792 -4.17 + 68.0241 C2H2N3+ 1 68.0243 -3.15 + 71.0602 C3H7N2+ 1 71.0604 -2.91 + 79.0056 CH4ClN2+ 1 79.0058 -1.65 + 90.0104 C3H5ClN+ 1 90.0105 -0.88 + 96.0555 C4H6N3+ 1 96.0556 -0.97 + 104.0009 C2H3ClN3+ 1 104.001 -1.18 + 107.0369 C3H8ClN2+ 1 107.0371 -1.25 + 110.046 C3H4N5+ 1 110.0461 -1.07 + 132.0322 C4H7ClN3+ 1 132.0323 -1.11 + 138.0773 C5H8N5+ 1 138.0774 -1.07 + 146.0227 C3H5ClN5+ 1 146.0228 -1.02 + 174.054 C5H9ClN5+ 1 174.0541 -0.71 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 61.9789 49954 53 + 68.0241 752847.5 809 + 71.0602 337049.6 362 + 79.0056 419571.3 451 + 90.0104 24525.8 26 + 96.0555 648090.2 696 + 104.0009 929064.6 999 + 107.0369 3027.5 3 + 110.046 73104.3 78 + 132.0322 412629 443 + 138.0773 92189.7 99 + 146.0227 204545.1 219 + 174.054 255762.5 275 +// diff --git a/UFZ/MSBNK-UFZ-WANA018425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA018425AF82PH.txt new file mode 100644 index 00000000000..2a1a7806cee --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA018425AF82PH.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-UFZ-WANA018425AF82PH +RECORD_TITLE: Desisopropylatrazine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desisopropylatrazine +CH$NAME: Deisopropylatrazine +CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H8ClN5 +CH$EXACT_MASS: 173.046822936 +CH$SMILES: CCNC1=NC(Cl)=NC(N)=N1 +CH$IUPAC: InChI=1S/C5H8ClN5/c1-2-8-5-10-3(6)9-4(7)11-5/h2H2,1H3,(H3,7,8,9,10,11) +CH$LINK: CAS 1007-28-9 +CH$LINK: CHEBI 27399 +CH$LINK: KEGG C06556 +CH$LINK: PUBCHEM CID:13878 +CH$LINK: INCHIKEY IVENSCMCQBJAKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13278 +CH$LINK: COMPTOX DTXSID0037495 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 3.245 min +MS$FOCUSED_ION: BASE_PEAK 174.0545 +MS$FOCUSED_ION: PRECURSOR_M/Z 174.0541 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10711749 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0uxs-9600000000-279ac5fb738cf65f8434 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.979 CHClN+ 1 61.9792 -4.05 + 68.0241 C2H2N3+ 1 68.0243 -3.04 + 71.0602 C3H7N2+ 1 71.0604 -2.81 + 79.0056 CH4ClN2+ 1 79.0058 -1.65 + 90.0105 C3H5ClN+ 1 90.0105 -0.55 + 96.0555 C4H6N3+ 1 96.0556 -0.89 + 104.0009 C2H3ClN3+ 1 104.001 -1.1 + 110.046 C3H4N5+ 1 110.0461 -0.93 + 132.0322 C4H7ClN3+ 1 132.0323 -1 + 138.0773 C5H8N5+ 1 138.0774 -0.85 + 146.0227 C3H5ClN5+ 1 146.0228 -0.81 + 174.054 C5H9ClN5+ 1 174.0541 -0.45 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 61.979 78691.4 87 + 68.0241 815106.9 907 + 71.0602 304626 339 + 79.0056 336755.1 374 + 90.0105 17643.5 19 + 96.0555 408521 454 + 104.0009 897668.2 999 + 110.046 59883.1 66 + 132.0322 204505.5 227 + 138.0773 43611.3 48 + 146.0227 103849.7 115 + 174.054 77246 85 +// diff --git a/UFZ/MSBNK-UFZ-WANA019101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA019101AD6CPH.txt new file mode 100644 index 00000000000..0f06d4fcfba --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA019101AD6CPH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA019101AD6CPH +RECORD_TITLE: Celestolide; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Celestolide +CH$NAME: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H24O +CH$EXACT_MASS: 244.182715388 +CH$SMILES: CC(=O)C1=C2CCC(C)(C)C2=CC(=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3 +CH$LINK: CAS 13171-00-1 +CH$LINK: CHEBI 172483 +CH$LINK: PUBCHEM CID:61585 +CH$LINK: INCHIKEY IKTHMQYJOWTSJO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55495 +CH$LINK: COMPTOX DTXSID9044536 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.870 min +MS$FOCUSED_ION: BASE_PEAK 245.1901 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.19 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9432123 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0090000000-92e413ab8ca41b3b0090 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 175.1115 C12H15O+ 1 175.1117 -1.18 + 189.1271 C13H17O+ 1 189.1274 -1.56 + 201.1629 C15H21+ 1 201.1638 -4.39 + 245.1895 C17H25O+ 1 245.19 -1.82 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 175.1115 5987.7 5 + 189.1271 43940.9 40 + 201.1629 1195.2 1 + 245.1895 1087932.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA019103B085PH.txt b/UFZ/MSBNK-UFZ-WANA019103B085PH.txt new file mode 100644 index 00000000000..d30e2ed9b41 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA019103B085PH.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-UFZ-WANA019103B085PH +RECORD_TITLE: Celestolide; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Celestolide +CH$NAME: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H24O +CH$EXACT_MASS: 244.182715388 +CH$SMILES: CC(=O)C1=C2CCC(C)(C)C2=CC(=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3 +CH$LINK: CAS 13171-00-1 +CH$LINK: CHEBI 172483 +CH$LINK: PUBCHEM CID:61585 +CH$LINK: INCHIKEY IKTHMQYJOWTSJO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55495 +CH$LINK: COMPTOX DTXSID9044536 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.870 min +MS$FOCUSED_ION: BASE_PEAK 245.1901 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.19 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9432123 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0290000000-011b801ec05638668653 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 131.0855 C10H11+ 1 131.0855 -0.44 + 133.1009 C10H13+ 1 133.1012 -1.81 + 175.1114 C12H15O+ 1 175.1117 -1.88 + 189.1271 C13H17O+ 1 189.1274 -1.72 + 201.1639 C15H21+ 1 201.1638 0.47 + 245.1895 C17H25O+ 1 245.19 -2.01 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 131.0855 2955.9 2 + 133.1009 3564 3 + 175.1114 20231.5 20 + 189.1271 212809.6 214 + 201.1639 2241.9 2 + 245.1895 990127.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA019105070APH.txt b/UFZ/MSBNK-UFZ-WANA019105070APH.txt new file mode 100644 index 00000000000..db2697a83e0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA019105070APH.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UFZ-WANA019105070APH +RECORD_TITLE: Celestolide; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Celestolide +CH$NAME: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H24O +CH$EXACT_MASS: 244.182715388 +CH$SMILES: CC(=O)C1=C2CCC(C)(C)C2=CC(=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3 +CH$LINK: CAS 13171-00-1 +CH$LINK: CHEBI 172483 +CH$LINK: PUBCHEM CID:61585 +CH$LINK: INCHIKEY IKTHMQYJOWTSJO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55495 +CH$LINK: COMPTOX DTXSID9044536 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.870 min +MS$FOCUSED_ION: BASE_PEAK 245.1901 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.19 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9432123 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000b-0980000000-9adea08b3a1f8432c795 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 131.0855 C10H11+ 1 131.0855 -0.44 + 133.1011 C10H13+ 1 133.1012 -0.44 + 145.1013 C11H13+ 1 145.1012 0.83 + 175.1116 C12H15O+ 1 175.1117 -0.57 + 187.1483 C14H19+ 1 187.1481 1.13 + 189.1273 C13H17O+ 1 189.1274 -0.27 + 201.1636 C15H21+ 1 201.1638 -1.05 + 245.1898 C17H25O+ 1 245.19 -0.64 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 131.0855 12272.3 22 + 133.1011 11661.8 21 + 145.1013 1940.7 3 + 175.1116 73914.3 137 + 187.1483 3470.6 6 + 189.1273 492331.1 913 + 201.1636 8679.3 16 + 245.1898 538384.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0191213166PH.txt b/UFZ/MSBNK-UFZ-WANA0191213166PH.txt new file mode 100644 index 00000000000..71fc4422fe6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0191213166PH.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-UFZ-WANA0191213166PH +RECORD_TITLE: Celestolide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Celestolide +CH$NAME: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H24O +CH$EXACT_MASS: 244.182715388 +CH$SMILES: CC(=O)C1=C2CCC(C)(C)C2=CC(=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3 +CH$LINK: CAS 13171-00-1 +CH$LINK: CHEBI 172483 +CH$LINK: PUBCHEM CID:61585 +CH$LINK: INCHIKEY IKTHMQYJOWTSJO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55495 +CH$LINK: COMPTOX DTXSID9044536 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.829 min +MS$FOCUSED_ION: BASE_PEAK 245.1905 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.19 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11922911 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0900000000-b7a45c1d90d35787ce19 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0698 C7H9+ 1 93.0699 -0.9 + 105.0696 C8H9+ 1 105.0699 -2.33 + 107.0856 C8H11+ 1 107.0855 0.27 + 119.0852 C9H11+ 1 119.0855 -2.51 + 129.0693 C10H9+ 1 129.0699 -4.34 + 131.0852 C10H11+ 1 131.0855 -2.41 + 132.093 C10H12+ 1 132.0934 -2.5 + 133.1009 C10H13+ 1 133.1012 -2.36 + 142.0774 C11H10+ 1 142.0777 -2.36 + 145.1009 C11H13+ 1 145.1012 -2.22 + 147.0801 C10H11O+ 1 147.0804 -2.24 + 147.1164 C11H15+ 1 147.1168 -2.61 + 157.1005 C12H13+ 1 157.1012 -4.17 + 159.0804 C11H11O+ 1 159.0804 -0.04 + 160.088 C11H12O+ 1 160.0883 -1.47 + 161.096 C11H13O+ 1 161.0961 -0.42 + 175.1113 C12H15O+ 1 175.1117 -2.35 + 189.1266 C13H17O+ 1 189.1274 -4.07 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 93.0698 1897.2 3 + 105.0696 27014.6 48 + 107.0856 2984.8 5 + 119.0852 77233.3 138 + 129.0693 2859.2 5 + 131.0852 3658.4 6 + 132.093 3784.2 6 + 133.1009 87203.6 155 + 142.0774 2034.4 3 + 145.1009 2143 3 + 147.0801 137361.7 245 + 147.1164 33415.4 59 + 157.1005 4315.7 7 + 159.0804 3011.2 5 + 160.088 8570.2 15 + 161.096 4692.4 8 + 175.1113 558817.9 999 + 189.1266 3512.1 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA0191237762PH.txt b/UFZ/MSBNK-UFZ-WANA0191237762PH.txt new file mode 100644 index 00000000000..ecc0beee0fd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0191237762PH.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-UFZ-WANA0191237762PH +RECORD_TITLE: Celestolide; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Celestolide +CH$NAME: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H24O +CH$EXACT_MASS: 244.182715388 +CH$SMILES: CC(=O)C1=C2CCC(C)(C)C2=CC(=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3 +CH$LINK: CAS 13171-00-1 +CH$LINK: CHEBI 172483 +CH$LINK: PUBCHEM CID:61585 +CH$LINK: INCHIKEY IKTHMQYJOWTSJO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55495 +CH$LINK: COMPTOX DTXSID9044536 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.829 min +MS$FOCUSED_ION: BASE_PEAK 245.1905 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.19 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11922911 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00os-0900000000-79f70912d51616b2292c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0541 C7H7+ 1 91.0542 -1.82 + 93.0696 C7H9+ 1 93.0699 -3.11 + 105.0696 C8H9+ 1 105.0699 -2.19 + 107.0852 C8H11+ 1 107.0855 -2.72 + 119.0853 C9H11+ 1 119.0855 -2.06 + 129.0696 C10H9+ 1 129.0699 -1.86 + 131.0852 C10H11+ 1 131.0855 -2.17 + 132.0932 C10H12+ 1 132.0934 -1.34 + 133.0647 C9H9O+ 1 133.0648 -0.46 + 133.1009 C10H13+ 1 133.1012 -2.25 + 142.0773 C11H10+ 1 142.0777 -2.69 + 143.0855 C11H11+ 1 143.0855 -0.43 + 145.1012 C11H13+ 1 145.1012 -0.01 + 147.0801 C10H11O+ 1 147.0804 -2.03 + 147.1164 C11H15+ 1 147.1168 -2.61 + 157.1014 C12H13+ 1 157.1012 1.27 + 159.0799 C11H11O+ 1 159.0804 -3.21 + 160.0881 C11H12O+ 1 160.0883 -1.19 + 175.1114 C12H15O+ 1 175.1117 -2.09 + 189.1271 C13H17O+ 1 189.1274 -1.33 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 91.0541 4611.2 26 + 93.0696 3066.3 17 + 105.0696 37137.4 209 + 107.0852 5178.1 29 + 119.0853 101995.9 575 + 129.0696 8313.9 46 + 131.0852 14790.8 83 + 132.0932 5641.9 31 + 133.0647 4555 25 + 133.1009 44411 250 + 142.0773 2779.6 15 + 143.0855 4691.5 26 + 145.1012 3245.3 18 + 147.0801 97806.5 551 + 147.1164 22873.4 128 + 157.1014 2626.1 14 + 159.0799 3312.3 18 + 160.0881 7492.3 42 + 175.1114 177172.5 999 + 189.1271 5023.1 28 +// diff --git a/UFZ/MSBNK-UFZ-WANA019125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA019125AF82PH.txt new file mode 100644 index 00000000000..174defb7193 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA019125AF82PH.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-UFZ-WANA019125AF82PH +RECORD_TITLE: Celestolide; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Celestolide +CH$NAME: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H24O +CH$EXACT_MASS: 244.182715388 +CH$SMILES: CC(=O)C1=C2CCC(C)(C)C2=CC(=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C17H24O/c1-11(18)14-9-12(16(2,3)4)10-15-13(14)7-8-17(15,5)6/h9-10H,7-8H2,1-6H3 +CH$LINK: CAS 13171-00-1 +CH$LINK: CHEBI 172483 +CH$LINK: PUBCHEM CID:61585 +CH$LINK: INCHIKEY IKTHMQYJOWTSJO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55495 +CH$LINK: COMPTOX DTXSID9044536 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.829 min +MS$FOCUSED_ION: BASE_PEAK 245.1905 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.19 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11922911 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-016r-0900000000-6e60c67db642d6ab721b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0541 C7H7+ 1 91.0542 -1.82 + 93.0697 C7H9+ 1 93.0699 -1.39 + 105.0696 C8H9+ 1 105.0699 -2.33 + 107.0853 C8H11+ 1 107.0855 -1.79 + 119.0853 C9H11+ 1 119.0855 -2.19 + 129.0696 C10H9+ 1 129.0699 -2.21 + 131.0852 C10H11+ 1 131.0855 -2.41 + 132.0934 C10H12+ 1 132.0934 0.5 + 133.0646 C9H9O+ 1 133.0648 -1.61 + 133.1009 C10H13+ 1 133.1012 -2.13 + 142.0773 C11H10+ 1 142.0777 -2.69 + 143.0851 C11H11+ 1 143.0855 -3.1 + 145.1012 C11H13+ 1 145.1012 0.2 + 147.0801 C10H11O+ 1 147.0804 -2.13 + 147.1162 C11H15+ 1 147.1168 -4.27 + 159.0799 C11H11O+ 1 159.0804 -3.11 + 160.0883 C11H12O+ 1 160.0883 -0.05 + 175.1113 C12H15O+ 1 175.1117 -2.26 + 189.1273 C13H17O+ 1 189.1274 -0.44 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 91.0541 10126.4 135 + 93.0697 3331 44 + 105.0696 35846.8 480 + 107.0853 4047.4 54 + 119.0853 74574.2 999 + 129.0696 11810.4 158 + 131.0852 15297.8 204 + 132.0934 6009.9 80 + 133.0646 8254.6 110 + 133.1009 13051.4 174 + 142.0773 2364 31 + 143.0851 6364.3 85 + 145.1012 3023.2 40 + 147.0801 34799.6 466 + 147.1162 5514.8 73 + 159.0799 3903.8 52 + 160.0883 2841.8 38 + 175.1113 29394.1 393 + 189.1273 5063.4 67 +// diff --git a/UFZ/MSBNK-UFZ-WANA019201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA019201AD6CPH.txt new file mode 100644 index 00000000000..073e7743976 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA019201AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA019201AD6CPH +RECORD_TITLE: Tonalide; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tonalide +CH$NAME: Tonalid +CH$NAME: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H26O +CH$EXACT_MASS: 258.198365452 +CH$SMILES: CC1CC(C)(C)C2=C(C=C(C)C(=C2)C(C)=O)C1(C)C +CH$IUPAC: InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3 +CH$LINK: CAS 1506-02-1 +CH$LINK: CHEBI 88666 +CH$LINK: PUBCHEM CID:89440 +CH$LINK: INCHIKEY DNRJTBAOUJJKDY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 80719 +CH$LINK: COMPTOX DTXSID7041544 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.212 min +MS$FOCUSED_ION: BASE_PEAK 259.2057 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.2056 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6134774 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0090000000-f7ba2ab2e0a16cef455c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 175.112 C12H15O+ 1 175.1117 1.26 + 259.2058 C18H27O+ 1 259.2056 0.66 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 175.112 11233.5 14 + 259.2058 766661.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA019203B085PH.txt b/UFZ/MSBNK-UFZ-WANA019203B085PH.txt new file mode 100644 index 00000000000..54ba3b35669 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA019203B085PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA019203B085PH +RECORD_TITLE: Tonalide; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tonalide +CH$NAME: Tonalid +CH$NAME: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H26O +CH$EXACT_MASS: 258.198365452 +CH$SMILES: CC1CC(C)(C)C2=C(C=C(C)C(=C2)C(C)=O)C1(C)C +CH$IUPAC: InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3 +CH$LINK: CAS 1506-02-1 +CH$LINK: CHEBI 88666 +CH$LINK: PUBCHEM CID:89440 +CH$LINK: INCHIKEY DNRJTBAOUJJKDY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 80719 +CH$LINK: COMPTOX DTXSID7041544 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.212 min +MS$FOCUSED_ION: BASE_PEAK 259.2057 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.2056 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6134774 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0190000000-e2ad034e1222aa9b6838 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 133.1015 C10H13+ 1 133.1012 2.77 + 175.112 C12H15O+ 1 175.1117 1.61 + 259.2059 C18H27O+ 1 259.2056 1.02 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 133.1015 2277.7 4 + 175.112 56570.3 114 + 259.2059 494245.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA019205070APH.txt b/UFZ/MSBNK-UFZ-WANA019205070APH.txt new file mode 100644 index 00000000000..42794cfb725 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA019205070APH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA019205070APH +RECORD_TITLE: Tonalide; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tonalide +CH$NAME: Tonalid +CH$NAME: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H26O +CH$EXACT_MASS: 258.198365452 +CH$SMILES: CC1CC(C)(C)C2=C(C=C(C)C(=C2)C(C)=O)C1(C)C +CH$IUPAC: InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3 +CH$LINK: CAS 1506-02-1 +CH$LINK: CHEBI 88666 +CH$LINK: PUBCHEM CID:89440 +CH$LINK: INCHIKEY DNRJTBAOUJJKDY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 80719 +CH$LINK: COMPTOX DTXSID7041544 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.212 min +MS$FOCUSED_ION: BASE_PEAK 259.2057 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.2056 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6134774 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a6r-0690000000-29640a032e17d1d66595 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 133.1013 C10H13+ 1 133.1012 1.05 + 147.0807 C10H11O+ 1 147.0804 1.47 + 161.0964 C11H13O+ 1 161.0961 1.83 + 175.1119 C12H15O+ 1 175.1117 1.17 + 189.128 C13H17O+ 1 189.1274 3.04 + 203.1432 C14H19O+ 1 203.143 0.83 + 215.1787 C16H23+ 1 215.1794 -3.45 + 259.2058 C18H27O+ 1 259.2056 0.66 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 133.1013 7655.2 32 + 147.0807 1298.2 5 + 161.0964 5812 24 + 175.1119 157457.1 667 + 189.128 5258.2 22 + 203.1432 2606.7 11 + 215.1787 1494.9 6 + 259.2058 235630.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0192213166PH.txt b/UFZ/MSBNK-UFZ-WANA0192213166PH.txt new file mode 100644 index 00000000000..506b79775e0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0192213166PH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA0192213166PH +RECORD_TITLE: Tonalide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tonalide +CH$NAME: Tonalid +CH$NAME: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H26O +CH$EXACT_MASS: 258.198365452 +CH$SMILES: CC1CC(C)(C)C2=C(C=C(C)C(=C2)C(C)=O)C1(C)C +CH$IUPAC: InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3 +CH$LINK: CAS 1506-02-1 +CH$LINK: CHEBI 88666 +CH$LINK: PUBCHEM CID:89440 +CH$LINK: INCHIKEY DNRJTBAOUJJKDY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 80719 +CH$LINK: COMPTOX DTXSID7041544 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.247 min +MS$FOCUSED_ION: BASE_PEAK 259.2057 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.2056 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4200188.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0900000000-295ad6325ff589f3f295 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -1.86 + 69.0699 C5H9+ 1 69.0699 -0.3 + 83.0857 C6H11+ 1 83.0855 2.01 + 93.0697 C7H9+ 1 93.0699 -1.47 + 105.07 C8H9+ 1 105.0699 1.15 + 119.0857 C9H11+ 1 119.0855 1.14 + 129.07 C10H9+ 1 129.0699 0.86 + 131.0856 C10H11+ 1 131.0855 0.39 + 133.1014 C10H13+ 1 133.1012 1.31 + 143.0859 C11H11+ 1 143.0855 2.77 + 147.0806 C10H11O+ 1 147.0804 1.08 + 157.1014 C12H13+ 1 157.1012 1.27 + 159.1175 C12H15+ 1 159.1168 4.5 + 161.0963 C11H13O+ 1 161.0961 1.38 + 173.133 C13H17+ 1 173.1325 2.95 + 175.1119 C12H15O+ 1 175.1117 1.05 + 189.1277 C13H17O+ 1 189.1274 1.82 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 57.0698 4170.6 15 + 69.0699 4496 16 + 83.0857 3486 12 + 93.0697 1617 5 + 105.07 9907.6 36 + 119.0857 43347.3 159 + 129.07 3856.1 14 + 131.0856 2507 9 + 133.1014 39325.9 144 + 143.0859 1714.2 6 + 147.0806 88021.1 324 + 157.1014 1913.6 7 + 159.1175 1393 5 + 161.0963 53430.6 196 + 173.133 2855.2 10 + 175.1119 271092.1 999 + 189.1277 2878.9 10 +// diff --git a/UFZ/MSBNK-UFZ-WANA0192237762PH.txt b/UFZ/MSBNK-UFZ-WANA0192237762PH.txt new file mode 100644 index 00000000000..1b065cbda70 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0192237762PH.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-UFZ-WANA0192237762PH +RECORD_TITLE: Tonalide; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tonalide +CH$NAME: Tonalid +CH$NAME: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H26O +CH$EXACT_MASS: 258.198365452 +CH$SMILES: CC1CC(C)(C)C2=C(C=C(C)C(=C2)C(C)=O)C1(C)C +CH$IUPAC: InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3 +CH$LINK: CAS 1506-02-1 +CH$LINK: CHEBI 88666 +CH$LINK: PUBCHEM CID:89440 +CH$LINK: INCHIKEY DNRJTBAOUJJKDY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 80719 +CH$LINK: COMPTOX DTXSID7041544 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.247 min +MS$FOCUSED_ION: BASE_PEAK 259.2057 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.2056 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4200188.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00os-0900000000-59c1320b7b41b3d27fca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -3.2 + 57.0698 C4H9+ 1 57.0699 -1.53 + 69.0698 C5H9+ 1 69.0699 -0.63 + 83.0857 C6H11+ 1 83.0855 2.19 + 91.0544 C7H7+ 1 91.0542 1.78 + 93.0701 C7H9+ 1 93.0699 2.87 + 105.07 C8H9+ 1 105.0699 1.52 + 117.0704 C9H9+ 1 117.0699 4.82 + 119.0858 C9H11+ 1 119.0855 1.98 + 129.07 C10H9+ 1 129.0699 1.22 + 131.086 C10H11+ 1 131.0855 3.53 + 133.1014 C10H13+ 1 133.1012 1.99 + 146.0732 C10H10O+ 1 146.0726 4.22 + 147.0807 C10H11O+ 1 147.0804 1.91 + 157.1011 C12H13+ 1 157.1012 -0.67 + 161.0964 C11H13O+ 1 161.0961 1.85 + 173.1325 C13H17+ 1 173.1325 0.3 + 175.1121 C12H15O+ 1 175.1117 1.83 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 55.0541 1220.9 14 + 57.0698 2630.2 31 + 69.0698 2761.4 33 + 83.0857 3313.6 39 + 91.0544 1476.7 17 + 93.0701 1603 19 + 105.07 13953.9 168 + 117.0704 1349.2 16 + 119.0858 50093.7 604 + 129.07 6755.3 81 + 131.086 2577.5 31 + 133.1014 23498.7 283 + 146.0732 1654.6 19 + 147.0807 58654.5 707 + 157.1011 1820.9 21 + 161.0964 18445.3 222 + 173.1325 2295.1 27 + 175.1121 82810 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA019225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA019225AF82PH.txt new file mode 100644 index 00000000000..86cefa9d95a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA019225AF82PH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA019225AF82PH +RECORD_TITLE: Tonalide; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tonalide +CH$NAME: Tonalid +CH$NAME: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H26O +CH$EXACT_MASS: 258.198365452 +CH$SMILES: CC1CC(C)(C)C2=C(C=C(C)C(=C2)C(C)=O)C1(C)C +CH$IUPAC: InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3 +CH$LINK: CAS 1506-02-1 +CH$LINK: CHEBI 88666 +CH$LINK: PUBCHEM CID:89440 +CH$LINK: INCHIKEY DNRJTBAOUJJKDY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 80719 +CH$LINK: COMPTOX DTXSID7041544 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.247 min +MS$FOCUSED_ION: BASE_PEAK 259.2057 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.2056 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4200188.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-016s-0900000000-2aaad14c5b769e1ee742 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -2.58 + 57.0698 C4H9+ 1 57.0699 -1.53 + 69.0697 C5H9+ 1 69.0699 -2.07 + 83.0857 C6H11+ 1 83.0855 2.29 + 91.0543 C7H7+ 1 91.0542 1.02 + 93.0699 C7H9+ 1 93.0699 0.41 + 105.0699 C8H9+ 1 105.0699 0.65 + 117.0701 C9H9+ 1 117.0699 1.76 + 119.0857 C9H11+ 1 119.0855 1.27 + 129.0699 C10H9+ 1 129.0699 0.51 + 131.086 C10H11+ 1 131.0855 3.41 + 133.1014 C10H13+ 1 133.1012 1.54 + 143.0858 C11H11+ 1 143.0855 1.7 + 146.0723 C10H10O+ 1 146.0726 -2.25 + 147.0806 C10H11O+ 1 147.0804 1.19 + 161.0961 C11H13O+ 1 161.0961 0.24 + 175.1119 C12H15O+ 1 175.1117 0.96 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 55.0541 1788.8 39 + 57.0698 1870.4 41 + 69.0697 2502.1 55 + 83.0857 1661.3 37 + 91.0543 3498.4 77 + 93.0699 1485.6 33 + 105.0699 13437.9 299 + 117.0701 2688.6 59 + 119.0857 44828.9 999 + 129.0699 9074.4 202 + 131.086 2765.2 61 + 133.1014 14034.7 312 + 143.0858 1241 27 + 146.0723 1513.9 33 + 147.0806 29157.8 649 + 161.0961 4153.7 92 + 175.1119 20617.1 459 +// diff --git a/UFZ/MSBNK-UFZ-WANA019311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA019311C9CFPH.txt new file mode 100644 index 00000000000..80bcb64fdc7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA019311C9CFPH.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-UFZ-WANA019311C9CFPH +RECORD_TITLE: Cashmeran; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cashmeran +CH$NAME: 1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H22O +CH$EXACT_MASS: 206.167065324 +CH$SMILES: CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C +CH$IUPAC: InChI=1S/C14H22O/c1-9-13(2,3)10-7-6-8-11(15)12(10)14(9,4)5/h9H,6-8H2,1-5H3 +CH$LINK: CAS 3475-65-8 +CH$LINK: PUBCHEM CID:92292 +CH$LINK: INCHIKEY MIZGSAALSYARKU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 83324 +CH$LINK: COMPTOX DTXSID8047399 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.700 min +MS$FOCUSED_ION: BASE_PEAK 207.1746 +MS$FOCUSED_ION: PRECURSOR_M/Z 207.1743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36513508 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0290000000-be607dc3642d6441ead1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0854 C6H11+ 1 83.0855 -1.98 + 93.0697 C7H9+ 1 93.0699 -1.87 + 95.0855 C7H11+ 1 95.0855 -0.1 + 107.0853 C8H11+ 1 107.0855 -2.42 + 109.1011 C8H13+ 1 109.1012 -0.64 + 119.0854 C9H11+ 1 119.0855 -1.36 + 121.1009 C9H13+ 1 121.1012 -2.03 + 123.0799 C8H11O+ 1 123.0804 -4.41 + 133.101 C10H13+ 1 133.1012 -1.69 + 135.1169 C10H15+ 1 135.1168 0.48 + 137.0958 C9H13O+ 1 137.0961 -1.93 + 147.1165 C11H15+ 1 147.1168 -2 + 149.1323 C11H17+ 1 149.1325 -1.47 + 151.1115 C10H15O+ 1 151.1117 -1.81 + 161.1322 C12H17+ 1 161.1325 -1.92 + 163.1481 C12H19+ 1 163.1481 0.05 + 165.1271 C11H17O+ 1 165.1274 -1.56 + 189.1635 C14H21+ 1 189.1638 -1.59 + 192.1506 C13H20O+ 1 192.1509 -1.64 + 207.1739 C14H23O+ 1 207.1743 -1.95 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 83.0854 12327.2 1 + 93.0697 31489.5 2 + 95.0855 17978.3 1 + 107.0853 26270.3 2 + 109.1011 26185.6 2 + 119.0854 67383.4 5 + 121.1009 30721.2 2 + 123.0799 17610.6 1 + 133.101 128297.1 10 + 135.1169 17735.9 1 + 137.0958 1359543.9 113 + 147.1165 72795.6 6 + 149.1323 32582.5 2 + 151.1115 194359.1 16 + 161.1322 15889.6 1 + 163.1481 12206 1 + 165.1271 33034.5 2 + 189.1635 797006 66 + 192.1506 43305.3 3 + 207.1739 11919840 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA019313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA019313D9F1PH.txt new file mode 100644 index 00000000000..d8b23819b1d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA019313D9F1PH.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-UFZ-WANA019313D9F1PH +RECORD_TITLE: Cashmeran; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cashmeran +CH$NAME: 1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H22O +CH$EXACT_MASS: 206.167065324 +CH$SMILES: CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C +CH$IUPAC: InChI=1S/C14H22O/c1-9-13(2,3)10-7-6-8-11(15)12(10)14(9,4)5/h9H,6-8H2,1-5H3 +CH$LINK: CAS 3475-65-8 +CH$LINK: PUBCHEM CID:92292 +CH$LINK: INCHIKEY MIZGSAALSYARKU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 83324 +CH$LINK: COMPTOX DTXSID8047399 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.700 min +MS$FOCUSED_ION: BASE_PEAK 207.1746 +MS$FOCUSED_ION: PRECURSOR_M/Z 207.1743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36513508 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4r-0890000000-c56e8aa6825e507c0507 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0696 C5H9+ 1 69.0699 -3.83 + 79.0544 C6H7+ 1 79.0542 2.48 + 81.0697 C6H9+ 1 81.0699 -2.15 + 83.0853 C6H11+ 1 83.0855 -3.26 + 91.0541 C7H7+ 1 91.0542 -1.81 + 93.0697 C7H9+ 1 93.0699 -2.28 + 95.0853 C7H11+ 1 95.0855 -1.94 + 105.0698 C8H9+ 1 105.0699 -0.5 + 107.0853 C8H11+ 1 107.0855 -2.35 + 109.0644 C7H9O+ 1 109.0648 -3.71 + 109.101 C8H13+ 1 109.1012 -2.04 + 119.0853 C9H11+ 1 119.0855 -2.32 + 121.1009 C9H13+ 1 121.1012 -2.47 + 123.0802 C8H11O+ 1 123.0804 -1.94 + 123.1166 C9H15+ 1 123.1168 -1.94 + 125.0961 C8H13O+ 1 125.0961 0.34 + 133.1009 C10H13+ 1 133.1012 -1.92 + 135.1166 C10H15+ 1 135.1168 -1.78 + 137.0958 C9H13O+ 1 137.0961 -2.37 + 147.1165 C11H15+ 1 147.1168 -2.32 + 149.1322 C11H17+ 1 149.1325 -2.19 + 151.1114 C10H15O+ 1 151.1117 -2.41 + 161.1321 C12H17+ 1 161.1325 -2.4 + 163.1477 C12H19+ 1 163.1481 -2.75 + 165.127 C11H17O+ 1 165.1274 -2.39 + 177.1268 C12H17O+ 1 177.1274 -3.48 + 189.1634 C14H21+ 1 189.1638 -1.99 + 191.1428 C13H19O+ 1 191.143 -1.42 + 192.1505 C13H20O+ 1 192.1509 -1.88 + 207.1739 C14H23O+ 1 207.1743 -2.24 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 69.0696 36158.8 3 + 79.0544 14076.1 1 + 81.0697 53939.5 5 + 83.0853 34469.6 3 + 91.0541 16008 1 + 93.0697 106728.8 11 + 95.0853 102985.7 10 + 105.0698 21231.4 2 + 107.0853 96011 9 + 109.0644 25109.9 2 + 109.101 166485.6 17 + 119.0853 280338.7 28 + 121.1009 161969.6 16 + 123.0802 92065 9 + 123.1166 22849.1 2 + 125.0961 12305.6 1 + 133.1009 454420 46 + 135.1166 79277.6 8 + 137.0958 4483694 462 + 147.1165 349228.9 36 + 149.1322 82839.7 8 + 151.1114 773379.9 79 + 161.1321 103768.4 10 + 163.1477 31031.3 3 + 165.127 128752.7 13 + 177.1268 46429.6 4 + 189.1634 1875803.2 193 + 191.1428 18089.3 1 + 192.1505 191629.2 19 + 207.1739 9676691 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0193155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0193155BE0PH.txt new file mode 100644 index 00000000000..c197fdfe57a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0193155BE0PH.txt @@ -0,0 +1,114 @@ +ACCESSION: MSBNK-UFZ-WANA0193155BE0PH +RECORD_TITLE: Cashmeran; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cashmeran +CH$NAME: 1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H22O +CH$EXACT_MASS: 206.167065324 +CH$SMILES: CC1C(C)(C)C2=C(C(=O)CCC2)C1(C)C +CH$IUPAC: InChI=1S/C14H22O/c1-9-13(2,3)10-7-6-8-11(15)12(10)14(9,4)5/h9H,6-8H2,1-5H3 +CH$LINK: CAS 3475-65-8 +CH$LINK: PUBCHEM CID:92292 +CH$LINK: INCHIKEY MIZGSAALSYARKU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 83324 +CH$LINK: COMPTOX DTXSID8047399 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.700 min +MS$FOCUSED_ION: BASE_PEAK 207.1746 +MS$FOCUSED_ION: PRECURSOR_M/Z 207.1743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36513508 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052r-0920000000-bb36371e5b2d91a48ff2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -4.07 + 69.0696 C5H9+ 1 69.0699 -3.61 + 79.0541 C6H7+ 1 79.0542 -1.96 + 81.0697 C6H9+ 1 81.0699 -2.34 + 83.0854 C6H11+ 1 83.0855 -1.7 + 91.0541 C7H7+ 1 91.0542 -1.48 + 93.0697 C7H9+ 1 93.0699 -1.46 + 95.049 C6H7O+ 1 95.0491 -1.85 + 95.0854 C7H11+ 1 95.0855 -1.62 + 97.1008 C7H13+ 1 97.1012 -3.58 + 105.0697 C8H9+ 1 105.0699 -1.59 + 107.0854 C8H11+ 1 107.0855 -1.57 + 109.0646 C7H9O+ 1 109.0648 -1.75 + 109.101 C8H13+ 1 109.1012 -1.69 + 119.0853 C9H11+ 1 119.0855 -1.74 + 121.101 C9H13+ 1 121.1012 -1.59 + 123.0802 C8H11O+ 1 123.0804 -1.63 + 123.1166 C9H15+ 1 123.1168 -1.94 + 125.0959 C8H13O+ 1 125.0961 -1.67 + 133.101 C10H13+ 1 133.1012 -1.23 + 135.1167 C10H15+ 1 135.1168 -1.22 + 137.0958 C9H13O+ 1 137.0961 -1.81 + 147.1166 C11H15+ 1 147.1168 -1.8 + 149.1323 C11H17+ 1 149.1325 -1.47 + 151.1115 C10H15O+ 1 151.1117 -1.91 + 161.1322 C12H17+ 1 161.1325 -1.64 + 163.1479 C12H19+ 1 163.1481 -1.54 + 165.1271 C11H17O+ 1 165.1274 -1.56 + 174.14 C13H18+ 1 174.1403 -1.6 + 177.1271 C12H17O+ 1 177.1274 -1.68 + 179.1427 C12H19O+ 1 179.143 -1.81 + 189.1635 C14H21+ 1 189.1638 -1.51 + 191.1424 C13H19O+ 1 191.143 -3.1 + 192.1505 C13H20O+ 1 192.1509 -1.72 + 207.174 C14H23O+ 1 207.1743 -1.65 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 67.054 106992 24 + 69.0696 52452.1 12 + 79.0541 24495.2 5 + 81.0697 138267.7 31 + 83.0854 45824.1 10 + 91.0541 33207 7 + 93.0697 140237.6 32 + 95.049 28040.8 6 + 95.0854 248516.4 57 + 97.1008 19176.4 4 + 105.0697 81160.4 18 + 107.0854 147475.3 33 + 109.0646 95833.7 22 + 109.101 335112.3 76 + 119.0853 347058.1 79 + 121.101 173362.9 39 + 123.0802 158101.5 36 + 123.1166 47045.7 10 + 125.0959 14906.9 3 + 133.101 516821.5 118 + 135.1167 96110.5 22 + 137.0958 4349254 999 + 147.1166 405266.2 93 + 149.1323 80112.8 18 + 151.1115 844045.6 193 + 161.1322 112061.2 25 + 163.1479 45506.2 10 + 165.1271 150385.4 34 + 174.14 33669.8 7 + 177.1271 178569.7 41 + 179.1427 16172.5 3 + 189.1635 1235392.8 283 + 191.1424 22229.6 5 + 192.1505 278956.8 64 + 207.174 3171599.5 728 +// diff --git a/UFZ/MSBNK-UFZ-WANA019401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA019401AD6CPH.txt new file mode 100644 index 00000000000..424a14beabb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA019401AD6CPH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA019401AD6CPH +RECORD_TITLE: Octyl-methoxycinnamate; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Octyl-methoxycinnamate +CH$NAME: Octinoxate +CH$NAME: 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H26O3 +CH$EXACT_MASS: 290.188194692 +CH$SMILES: CCCCC(CC)COC(=O)\C=C\C1=CC=C(OC)C=C1 +CH$IUPAC: InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+ +CH$LINK: CAS 5466-77-3 +CH$LINK: CHEBI 88667 +CH$LINK: KEGG D05225 +CH$LINK: PUBCHEM CID:5355130 +CH$LINK: INCHIKEY YBGZDTIWKVFICR-JLHYYAGUSA-N +CH$LINK: CHEMSPIDER 4511170 +CH$LINK: COMPTOX DTXSID9047205 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.675 min +MS$FOCUSED_ION: BASE_PEAK 116.9861 +MS$FOCUSED_ION: PRECURSOR_M/Z 291.1955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 211303.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0900000000-211e01c90d5d5c6bf400 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 179.0705 C10H11O3+ 1 179.0703 1.18 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 179.0705 2260 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA019403B085PH.txt b/UFZ/MSBNK-UFZ-WANA019403B085PH.txt new file mode 100644 index 00000000000..f3756b0c9cb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA019403B085PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA019403B085PH +RECORD_TITLE: Octyl-methoxycinnamate; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Octyl-methoxycinnamate +CH$NAME: Octinoxate +CH$NAME: 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H26O3 +CH$EXACT_MASS: 290.188194692 +CH$SMILES: CCCCC(CC)COC(=O)\C=C\C1=CC=C(OC)C=C1 +CH$IUPAC: InChI=1S/C18H26O3/c1-4-6-7-15(5-2)14-21-18(19)13-10-16-8-11-17(20-3)12-9-16/h8-13,15H,4-7,14H2,1-3H3/b13-10+ +CH$LINK: CAS 5466-77-3 +CH$LINK: CHEBI 88667 +CH$LINK: KEGG D05225 +CH$LINK: PUBCHEM CID:5355130 +CH$LINK: INCHIKEY YBGZDTIWKVFICR-JLHYYAGUSA-N +CH$LINK: CHEMSPIDER 4511170 +CH$LINK: COMPTOX DTXSID9047205 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.675 min +MS$FOCUSED_ION: BASE_PEAK 116.9861 +MS$FOCUSED_ION: PRECURSOR_M/Z 291.1955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 211303.16 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0090000000-cca46798d8803a35b33b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 291.1959 C18H27O3+ 1 291.1955 1.4 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 291.1959 1452.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA019501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA019501AD6CPH.txt new file mode 100644 index 00000000000..d91ba0e4440 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA019501AD6CPH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA019501AD6CPH +RECORD_TITLE: 2-(2-(Chlorophenyl)amino)benzaldehyde; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-(2-(Chlorophenyl)amino)benzaldehyde +CH$NAME: 2-((2-Chlorophenyl)amino)benzaldehyde +CH$NAME: 2-(2-chloroanilino)benzaldehyde +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H10ClNO +CH$EXACT_MASS: 231.04509162 +CH$SMILES: ClC1=CC=CC=C1NC1=C(C=O)C=CC=C1 +CH$IUPAC: InChI=1S/C13H10ClNO/c14-11-6-2-4-8-13(11)15-12-7-3-1-5-10(12)9-16/h1-9,15H +CH$LINK: CAS 71758-44-6 +CH$LINK: PUBCHEM CID:53423421 +CH$LINK: INCHIKEY DAAHPDZFLSFYPJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26001359 +CH$LINK: COMPTOX DTXSID20698322 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.523 min +MS$FOCUSED_ION: BASE_PEAK 116.9862 +MS$FOCUSED_ION: PRECURSOR_M/Z 232.0524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1714619 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01q9-0090000000-3b162ff1ffef7749ba42 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 214.0425 C13H9ClN+ 1 214.0418 3.41 + 232.0531 C13H11ClNO+ 1 232.0524 3.32 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 214.0425 103561.9 684 + 232.0531 151115.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA019503B085PH.txt b/UFZ/MSBNK-UFZ-WANA019503B085PH.txt new file mode 100644 index 00000000000..bf34c8d7cd0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA019503B085PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA019503B085PH +RECORD_TITLE: 2-(2-(Chlorophenyl)amino)benzaldehyde; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-(2-(Chlorophenyl)amino)benzaldehyde +CH$NAME: 2-((2-Chlorophenyl)amino)benzaldehyde +CH$NAME: 2-(2-chloroanilino)benzaldehyde +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H10ClNO +CH$EXACT_MASS: 231.04509162 +CH$SMILES: ClC1=CC=CC=C1NC1=C(C=O)C=CC=C1 +CH$IUPAC: InChI=1S/C13H10ClNO/c14-11-6-2-4-8-13(11)15-12-7-3-1-5-10(12)9-16/h1-9,15H +CH$LINK: CAS 71758-44-6 +CH$LINK: PUBCHEM CID:53423421 +CH$LINK: INCHIKEY DAAHPDZFLSFYPJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26001359 +CH$LINK: COMPTOX DTXSID20698322 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.523 min +MS$FOCUSED_ION: BASE_PEAK 116.9862 +MS$FOCUSED_ION: PRECURSOR_M/Z 232.0524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1714619 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-779d2c1b8bd9c0cc5985 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 214.0425 C13H9ClN+ 1 214.0418 3.33 + 232.0531 C13H11ClNO+ 1 232.0524 3.19 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 214.0425 194642.2 999 + 232.0531 70584.8 362 +// diff --git a/UFZ/MSBNK-UFZ-WANA019505070APH.txt b/UFZ/MSBNK-UFZ-WANA019505070APH.txt new file mode 100644 index 00000000000..57947f19504 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA019505070APH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA019505070APH +RECORD_TITLE: 2-(2-(Chlorophenyl)amino)benzaldehyde; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-(2-(Chlorophenyl)amino)benzaldehyde +CH$NAME: 2-((2-Chlorophenyl)amino)benzaldehyde +CH$NAME: 2-(2-chloroanilino)benzaldehyde +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H10ClNO +CH$EXACT_MASS: 231.04509162 +CH$SMILES: ClC1=CC=CC=C1NC1=C(C=O)C=CC=C1 +CH$IUPAC: InChI=1S/C13H10ClNO/c14-11-6-2-4-8-13(11)15-12-7-3-1-5-10(12)9-16/h1-9,15H +CH$LINK: CAS 71758-44-6 +CH$LINK: PUBCHEM CID:53423421 +CH$LINK: INCHIKEY DAAHPDZFLSFYPJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26001359 +CH$LINK: COMPTOX DTXSID20698322 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.523 min +MS$FOCUSED_ION: BASE_PEAK 116.9862 +MS$FOCUSED_ION: PRECURSOR_M/Z 232.0524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1714619 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-65566c5685e1393db902 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 214.0425 C13H9ClN+ 1 214.0418 3.19 + 232.0531 C13H11ClNO+ 1 232.0524 3.13 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 214.0425 256160.8 999 + 232.0531 15152.9 59 +// diff --git a/UFZ/MSBNK-UFZ-WANA019511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA019511C9CFPH.txt new file mode 100644 index 00000000000..00d9b1a82d8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA019511C9CFPH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA019511C9CFPH +RECORD_TITLE: 2-(2-(Chlorophenyl)amino)benzaldehyde; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-(2-(Chlorophenyl)amino)benzaldehyde +CH$NAME: 2-((2-Chlorophenyl)amino)benzaldehyde +CH$NAME: 2-(2-chloroanilino)benzaldehyde +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H10ClNO +CH$EXACT_MASS: 231.04509162 +CH$SMILES: ClC1=CC=CC=C1NC1=C(C=O)C=CC=C1 +CH$IUPAC: InChI=1S/C13H10ClNO/c14-11-6-2-4-8-13(11)15-12-7-3-1-5-10(12)9-16/h1-9,15H +CH$LINK: CAS 71758-44-6 +CH$LINK: PUBCHEM CID:53423421 +CH$LINK: INCHIKEY DAAHPDZFLSFYPJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26001359 +CH$LINK: COMPTOX DTXSID20698322 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.387 min +MS$FOCUSED_ION: BASE_PEAK 116.9862 +MS$FOCUSED_ION: PRECURSOR_M/Z 232.0524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1211254.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-15be1f6349c26d75aa34 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 180.0815 C13H10N+ 1 180.0808 3.92 + 214.0426 C13H9ClN+ 1 214.0418 3.53 + 232.0535 C13H11ClNO+ 1 232.0524 4.82 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 180.0815 21778.6 41 + 214.0426 519009.1 999 + 232.0535 4899.3 9 +// diff --git a/UFZ/MSBNK-UFZ-WANA019513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA019513D9F1PH.txt new file mode 100644 index 00000000000..7c7db17a1a2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA019513D9F1PH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA019513D9F1PH +RECORD_TITLE: 2-(2-(Chlorophenyl)amino)benzaldehyde; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-(2-(Chlorophenyl)amino)benzaldehyde +CH$NAME: 2-((2-Chlorophenyl)amino)benzaldehyde +CH$NAME: 2-(2-chloroanilino)benzaldehyde +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H10ClNO +CH$EXACT_MASS: 231.04509162 +CH$SMILES: ClC1=CC=CC=C1NC1=C(C=O)C=CC=C1 +CH$IUPAC: InChI=1S/C13H10ClNO/c14-11-6-2-4-8-13(11)15-12-7-3-1-5-10(12)9-16/h1-9,15H +CH$LINK: CAS 71758-44-6 +CH$LINK: PUBCHEM CID:53423421 +CH$LINK: INCHIKEY DAAHPDZFLSFYPJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26001359 +CH$LINK: COMPTOX DTXSID20698322 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.387 min +MS$FOCUSED_ION: BASE_PEAK 116.9862 +MS$FOCUSED_ION: PRECURSOR_M/Z 232.0524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1211254.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-8a9b4783c1b42143ce4a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 169.0888 C12H11N+ 1 169.0886 1.23 + 178.0654 C13H8N+ 1 178.0651 1.64 + 180.0814 C13H10N+ 1 180.0808 3.25 + 196.0763 C13H10NO+ 1 196.0757 3.19 + 197.0845 C13H11NO+ 1 197.0835 4.81 + 214.0424 C13H9ClN+ 1 214.0418 2.89 + 232.0533 C13H11ClNO+ 1 232.0524 3.9 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 169.0888 1359.7 1 + 178.0654 1762.3 2 + 180.0814 61900.3 70 + 196.0763 8551.3 9 + 197.0845 4225.9 4 + 214.0424 876112.9 999 + 232.0533 2423.4 2 +// diff --git a/UFZ/MSBNK-UFZ-WANA0195155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0195155BE0PH.txt new file mode 100644 index 00000000000..66f27283cfe --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0195155BE0PH.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-UFZ-WANA0195155BE0PH +RECORD_TITLE: 2-(2-(Chlorophenyl)amino)benzaldehyde; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-(2-(Chlorophenyl)amino)benzaldehyde +CH$NAME: 2-((2-Chlorophenyl)amino)benzaldehyde +CH$NAME: 2-(2-chloroanilino)benzaldehyde +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H10ClNO +CH$EXACT_MASS: 231.04509162 +CH$SMILES: ClC1=CC=CC=C1NC1=C(C=O)C=CC=C1 +CH$IUPAC: InChI=1S/C13H10ClNO/c14-11-6-2-4-8-13(11)15-12-7-3-1-5-10(12)9-16/h1-9,15H +CH$LINK: CAS 71758-44-6 +CH$LINK: PUBCHEM CID:53423421 +CH$LINK: INCHIKEY DAAHPDZFLSFYPJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26001359 +CH$LINK: COMPTOX DTXSID20698322 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.387 min +MS$FOCUSED_ION: BASE_PEAK 116.9862 +MS$FOCUSED_ION: PRECURSOR_M/Z 232.0524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1211254.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0190000000-e0bafbd2b31aa5162240 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 169.0891 C12H11N+ 1 169.0886 2.67 + 178.0658 C13H8N+ 1 178.0651 4.04 + 180.0814 C13H10N+ 1 180.0808 3.67 + 196.0763 C13H10NO+ 1 196.0757 3.11 + 197.0842 C13H11NO+ 1 197.0835 3.26 + 214.0425 C13H9ClN+ 1 214.0418 3.31 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 169.0891 2655.6 3 + 178.0658 16288.5 19 + 180.0814 77652.8 94 + 196.0763 14818.3 18 + 197.0842 3637 4 + 214.0425 820292.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA019601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA019601AD6CPH.txt new file mode 100644 index 00000000000..458cb5a83ff --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA019601AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA019601AD6CPH +RECORD_TITLE: Carbendazim; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Carbendazim +CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H9N3O2 +CH$EXACT_MASS: 191.069476528 +CH$SMILES: COC(=O)NC1=NC2=CC=CC=C2N1 +CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +CH$LINK: CAS 37953-07-4 +CH$LINK: CHEBI 3392 +CH$LINK: KEGG C10897 +CH$LINK: PUBCHEM CID:25429 +CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23741 +CH$LINK: COMPTOX DTXSID4024729 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.081 min +MS$FOCUSED_ION: BASE_PEAK 192.0775 +MS$FOCUSED_ION: PRECURSOR_M/Z 192.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 28032784 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-1e0642a23d1478d34e38 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 160.0507 C8H6N3O+ 1 160.0505 0.84 + 192.0769 C9H10N3O2+ 1 192.0768 0.72 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 160.0507 306676.1 37 + 192.0769 8201891.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA019603B085PH.txt b/UFZ/MSBNK-UFZ-WANA019603B085PH.txt new file mode 100644 index 00000000000..0aa8cc65c16 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA019603B085PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA019603B085PH +RECORD_TITLE: Carbendazim; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Carbendazim +CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H9N3O2 +CH$EXACT_MASS: 191.069476528 +CH$SMILES: COC(=O)NC1=NC2=CC=CC=C2N1 +CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +CH$LINK: CAS 37953-07-4 +CH$LINK: CHEBI 3392 +CH$LINK: KEGG C10897 +CH$LINK: PUBCHEM CID:25429 +CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23741 +CH$LINK: COMPTOX DTXSID4024729 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.081 min +MS$FOCUSED_ION: BASE_PEAK 192.0775 +MS$FOCUSED_ION: PRECURSOR_M/Z 192.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 28032784 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-7557a0dd4391512193ef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 160.0506 C8H6N3O+ 1 160.0505 0.65 + 192.0769 C9H10N3O2+ 1 192.0768 0.64 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 160.0506 630569.2 98 + 192.0769 6387346.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA019605070APH.txt b/UFZ/MSBNK-UFZ-WANA019605070APH.txt new file mode 100644 index 00000000000..f2d0f2102b0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA019605070APH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA019605070APH +RECORD_TITLE: Carbendazim; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Carbendazim +CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H9N3O2 +CH$EXACT_MASS: 191.069476528 +CH$SMILES: COC(=O)NC1=NC2=CC=CC=C2N1 +CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +CH$LINK: CAS 37953-07-4 +CH$LINK: CHEBI 3392 +CH$LINK: KEGG C10897 +CH$LINK: PUBCHEM CID:25429 +CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23741 +CH$LINK: COMPTOX DTXSID4024729 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.081 min +MS$FOCUSED_ION: BASE_PEAK 192.0775 +MS$FOCUSED_ION: PRECURSOR_M/Z 192.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 28032784 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01ox-0900000000-bbeb362ed653d9bdb2c2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 160.0506 C8H6N3O+ 1 160.0505 0.56 + 192.0769 C9H10N3O2+ 1 192.0768 0.64 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 160.0506 2266557 510 + 192.0769 4433501.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA019611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA019611C9CFPH.txt new file mode 100644 index 00000000000..a7f2cd1d48b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA019611C9CFPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA019611C9CFPH +RECORD_TITLE: Carbendazim; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Carbendazim +CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H9N3O2 +CH$EXACT_MASS: 191.069476528 +CH$SMILES: COC(=O)NC1=NC2=CC=CC=C2N1 +CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +CH$LINK: CAS 37953-07-4 +CH$LINK: CHEBI 3392 +CH$LINK: KEGG C10897 +CH$LINK: PUBCHEM CID:25429 +CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23741 +CH$LINK: COMPTOX DTXSID4024729 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.107 min +MS$FOCUSED_ION: BASE_PEAK 192.0774 +MS$FOCUSED_ION: PRECURSOR_M/Z 192.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17063262 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03dl-0900000000-ded0832848150d763576 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 119.0492 C8H7O+ 1 119.0491 0.77 + 160.0506 C8H6N3O+ 1 160.0505 0.08 + 192.0768 C9H10N3O2+ 1 192.0768 0.35 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 119.0492 14099.1 3 + 160.0506 4291142.5 999 + 192.0768 2194209.8 510 +// diff --git a/UFZ/MSBNK-UFZ-WANA019613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA019613D9F1PH.txt new file mode 100644 index 00000000000..a6ff16acf65 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA019613D9F1PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA019613D9F1PH +RECORD_TITLE: Carbendazim; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Carbendazim +CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H9N3O2 +CH$EXACT_MASS: 191.069476528 +CH$SMILES: COC(=O)NC1=NC2=CC=CC=C2N1 +CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +CH$LINK: CAS 37953-07-4 +CH$LINK: CHEBI 3392 +CH$LINK: KEGG C10897 +CH$LINK: PUBCHEM CID:25429 +CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23741 +CH$LINK: COMPTOX DTXSID4024729 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.107 min +MS$FOCUSED_ION: BASE_PEAK 192.0774 +MS$FOCUSED_ION: PRECURSOR_M/Z 192.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17063262 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0900000000-50aa857d86966b830cac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 119.0492 C8H7O+ 1 119.0491 0.64 + 133.0635 C7H7N3+ 1 133.0634 0.32 + 148.0868 C8H10N3+ 1 148.0869 -0.8 + 160.0506 C8H6N3O+ 1 160.0505 0.46 + 192.0769 C9H10N3O2+ 1 192.0768 0.91 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 119.0492 23801.6 5 + 133.0635 8560.4 1 + 148.0868 5561.1 1 + 160.0506 4457532.5 999 + 192.0769 629733.4 141 +// diff --git a/UFZ/MSBNK-UFZ-WANA0196155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0196155BE0PH.txt new file mode 100644 index 00000000000..6b3ae8154da --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0196155BE0PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA0196155BE0PH +RECORD_TITLE: Carbendazim; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Carbendazim +CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H9N3O2 +CH$EXACT_MASS: 191.069476528 +CH$SMILES: COC(=O)NC1=NC2=CC=CC=C2N1 +CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +CH$LINK: CAS 37953-07-4 +CH$LINK: CHEBI 3392 +CH$LINK: KEGG C10897 +CH$LINK: PUBCHEM CID:25429 +CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23741 +CH$LINK: COMPTOX DTXSID4024729 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.107 min +MS$FOCUSED_ION: BASE_PEAK 192.0774 +MS$FOCUSED_ION: PRECURSOR_M/Z 192.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17063262 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0900000000-ae334796a25b02d3bcfb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 119.0493 C8H7O+ 1 119.0491 1.09 + 133.0635 C7H7N3+ 1 133.0634 0.66 + 148.087 C8H10N3+ 1 148.0869 0.64 + 160.0506 C8H6N3O+ 1 160.0505 0.37 + 192.0769 C9H10N3O2+ 1 192.0768 0.83 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 119.0493 24355.6 7 + 133.0635 22627 6 + 148.087 8514.6 2 + 160.0506 3394431 999 + 192.0769 117677.5 34 +// diff --git a/UFZ/MSBNK-UFZ-WANA0196213166PH.txt b/UFZ/MSBNK-UFZ-WANA0196213166PH.txt new file mode 100644 index 00000000000..0c3112b7d12 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0196213166PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA0196213166PH +RECORD_TITLE: Carbendazim; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Carbendazim +CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H9N3O2 +CH$EXACT_MASS: 191.069476528 +CH$SMILES: COC(=O)NC1=NC2=CC=CC=C2N1 +CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +CH$LINK: CAS 37953-07-4 +CH$LINK: CHEBI 3392 +CH$LINK: KEGG C10897 +CH$LINK: PUBCHEM CID:25429 +CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23741 +CH$LINK: COMPTOX DTXSID4024729 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.117 min +MS$FOCUSED_ION: BASE_PEAK 192.0774 +MS$FOCUSED_ION: PRECURSOR_M/Z 192.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15893174 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0900000000-c0ceea8efbc25246323a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0495 C6H6N+ 1 92.0495 0.7 + 117.045 C7H5N2+ 1 117.0447 2.2 + 119.0492 C8H7O+ 1 119.0491 0.9 + 132.0557 C7H6N3+ 1 132.0556 0.91 + 133.0636 C7H7N3+ 1 133.0634 1.03 + 135.0554 C7H7N2O+ 1 135.0553 0.72 + 148.0872 C8H10N3+ 1 148.0869 2.1 + 160.0506 C8H6N3O+ 1 160.0505 0.58 + 192.0769 C9H10N3O2+ 1 192.0768 0.94 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 92.0495 31231.3 4 + 117.045 7734.4 1 + 119.0492 24789.2 3 + 132.0557 261148.7 35 + 133.0636 103921.7 14 + 135.0554 31442.1 4 + 148.0872 12048.5 1 + 160.0506 7389777.5 999 + 192.0769 55115.5 7 +// diff --git a/UFZ/MSBNK-UFZ-WANA0196237762PH.txt b/UFZ/MSBNK-UFZ-WANA0196237762PH.txt new file mode 100644 index 00000000000..21ff3a27ccd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0196237762PH.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-UFZ-WANA0196237762PH +RECORD_TITLE: Carbendazim; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Carbendazim +CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H9N3O2 +CH$EXACT_MASS: 191.069476528 +CH$SMILES: COC(=O)NC1=NC2=CC=CC=C2N1 +CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +CH$LINK: CAS 37953-07-4 +CH$LINK: CHEBI 3392 +CH$LINK: KEGG C10897 +CH$LINK: PUBCHEM CID:25429 +CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23741 +CH$LINK: COMPTOX DTXSID4024729 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.117 min +MS$FOCUSED_ION: BASE_PEAK 192.0774 +MS$FOCUSED_ION: PRECURSOR_M/Z 192.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15893174 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0900000000-85605614ea59dc8694d2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 90.034 C6H4N+ 1 90.0338 1.84 + 91.0544 C7H7+ 1 91.0542 1.86 + 92.0495 C6H6N+ 1 92.0495 0.78 + 105.0448 C6H5N2+ 1 105.0447 0.85 + 107.0603 C6H7N2+ 1 107.0604 -0.24 + 117.0448 C7H5N2+ 1 117.0447 0.83 + 119.0492 C8H7O+ 1 119.0491 0.83 + 119.0606 C7H7N2+ 1 119.0604 2.28 + 132.0557 C7H6N3+ 1 132.0556 0.91 + 133.0636 C7H7N3+ 1 133.0634 0.8 + 135.0554 C7H7N2O+ 1 135.0553 0.61 + 148.0876 C8H10N3+ 1 148.0869 4.27 + 160.0506 C8H6N3O+ 1 160.0505 0.49 + 192.076 C9H10N3O2+ 1 192.0768 -4.06 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 90.034 6148.4 1 + 91.0544 11202 2 + 92.0495 93486.4 17 + 105.0448 51914 9 + 107.0603 7824.2 1 + 117.0448 19722.8 3 + 119.0492 17575.5 3 + 119.0606 5417.6 1 + 132.0557 577190.2 109 + 133.0636 121245.7 23 + 135.0554 69809.5 13 + 148.0876 6052.8 1 + 160.0506 5243218.5 999 + 192.076 6115.8 1 +// diff --git a/UFZ/MSBNK-UFZ-WANA019625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA019625AF82PH.txt new file mode 100644 index 00000000000..54d65242b66 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA019625AF82PH.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-UFZ-WANA019625AF82PH +RECORD_TITLE: Carbendazim; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Carbendazim +CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H9N3O2 +CH$EXACT_MASS: 191.069476528 +CH$SMILES: COC(=O)NC1=NC2=CC=CC=C2N1 +CH$IUPAC: InChI=1S/C9H9N3O2/c1-14-9(13)12-8-10-6-4-2-3-5-7(6)11-8/h2-5H,1H3,(H2,10,11,12,13) +CH$LINK: CAS 37953-07-4 +CH$LINK: CHEBI 3392 +CH$LINK: KEGG C10897 +CH$LINK: PUBCHEM CID:25429 +CH$LINK: INCHIKEY TWFZGCMQGLPBSX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23741 +CH$LINK: COMPTOX DTXSID4024729 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.117 min +MS$FOCUSED_ION: BASE_PEAK 192.0774 +MS$FOCUSED_ION: PRECURSOR_M/Z 192.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15893174 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0900000000-93fc7ffede51549ecddd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.62 + 90.0339 C6H4N+ 1 90.0338 1.24 + 91.0543 C7H7+ 1 91.0542 1.19 + 92.0495 C6H6N+ 1 92.0495 0.7 + 105.0448 C6H5N2+ 1 105.0447 0.85 + 106.0528 C6H6N2+ 1 106.0525 2.71 + 107.0606 C6H7N2+ 1 107.0604 1.82 + 117.0448 C7H5N2+ 1 117.0447 0.76 + 118.0527 C7H6N2+ 1 118.0525 1.08 + 119.0493 C8H7O+ 1 119.0491 1.09 + 119.0605 C7H7N2+ 1 119.0604 1.19 + 132.0557 C7H6N3+ 1 132.0556 0.91 + 133.0635 C7H7N3+ 1 133.0634 0.34 + 134.0714 C7H8N3+ 1 134.0713 0.57 + 135.0554 C7H7N2O+ 1 135.0553 0.5 + 148.0867 C8H10N3+ 1 148.0869 -1.81 + 159.0433 C8H5N3O+ 1 159.0427 3.66 + 160.0506 C8H6N3O+ 1 160.0505 0.39 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 65.0385 14040 4 + 90.0339 26500 9 + 91.0543 15514.1 5 + 92.0495 164596.4 56 + 105.0448 116566.1 40 + 106.0528 5705.3 1 + 107.0606 7614.6 2 + 117.0448 37933.8 13 + 118.0527 6025.8 2 + 119.0493 12862.3 4 + 119.0605 4580.1 1 + 132.0557 689655.2 238 + 133.0635 108751.9 37 + 134.0714 3636.4 1 + 135.0554 93505.6 32 + 148.0867 3203.8 1 + 159.0433 4007.9 1 + 160.0506 2893222 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0200213166PH.txt b/UFZ/MSBNK-UFZ-WANA0200213166PH.txt new file mode 100644 index 00000000000..2d0133b1899 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0200213166PH.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-UFZ-WANA0200213166PH +RECORD_TITLE: 1,2-Benzisothiazolinone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 1,2-Benzisothiazolinone +CH$NAME: 1,2-Benzisothiazol-3(2H)-one +CH$NAME: 1,2-benzothiazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5NOS +CH$EXACT_MASS: 151.00918478 +CH$SMILES: O=C1NSC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) +CH$LINK: CAS 2634-33-5 +CH$LINK: CHEBI 167099 +CH$LINK: PUBCHEM CID:17520 +CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16567 +CH$LINK: COMPTOX DTXSID5032523 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.975 min +MS$FOCUSED_ION: BASE_PEAK 152.0169 +MS$FOCUSED_ION: PRECURSOR_M/Z 152.0165 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6690627.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0900000000-32b813f5c294621b4f74 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.5 + 77.0385 C6H5+ 1 77.0386 -0.51 + 80.0494 C5H6N+ 1 80.0495 -0.39 + 90.0338 C6H4N+ 1 90.0338 0.14 + 97.0107 C5H5S+ 1 97.0106 0.74 + 105.0335 C7H5O+ 1 105.0335 0.51 + 106.9951 C6H3S+ 1 106.995 1.33 + 109.0107 C6H5S+ 1 109.0106 0.25 + 124.0216 C6H6NS+ 1 124.0215 0.06 + 134.006 C7H4NS+ 1 134.0059 0.41 + 135.998 C7H4OS+ 1 135.9977 1.68 + 152.0165 C7H6NOS+ 1 152.0165 0.13 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 65.0385 1842.3 1 + 77.0385 7037.5 3 + 80.0494 42772.4 23 + 90.0338 6101.7 3 + 97.0107 4317.6 2 + 105.0335 212117.3 118 + 106.9951 2184.4 1 + 109.0107 379976.3 212 + 124.0216 16964.5 9 + 134.006 300867.1 168 + 135.998 4122.3 2 + 152.0165 1782980 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0200237762PH.txt b/UFZ/MSBNK-UFZ-WANA0200237762PH.txt new file mode 100644 index 00000000000..49f13c19319 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0200237762PH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA0200237762PH +RECORD_TITLE: 1,2-Benzisothiazolinone; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 1,2-Benzisothiazolinone +CH$NAME: 1,2-Benzisothiazol-3(2H)-one +CH$NAME: 1,2-benzothiazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5NOS +CH$EXACT_MASS: 151.00918478 +CH$SMILES: O=C1NSC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) +CH$LINK: CAS 2634-33-5 +CH$LINK: CHEBI 167099 +CH$LINK: PUBCHEM CID:17520 +CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16567 +CH$LINK: COMPTOX DTXSID5032523 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.975 min +MS$FOCUSED_ION: BASE_PEAK 152.0169 +MS$FOCUSED_ION: PRECURSOR_M/Z 152.0165 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6690627.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0zfr-0900000000-86ee7ca807ba8b5bc33c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0228 C5H3+ 1 63.0229 -2.42 + 65.0386 C5H5+ 1 65.0386 -0.33 + 77.0387 C6H5+ 1 77.0386 1.07 + 80.0496 C5H6N+ 1 80.0495 1.23 + 90.034 C6H4N+ 1 90.0338 1.58 + 92.0497 C6H6N+ 1 92.0495 2.19 + 97.0108 C5H5S+ 1 97.0106 1.53 + 105.0337 C7H5O+ 1 105.0335 2.04 + 106.9952 C6H3S+ 1 106.995 1.98 + 108.0024 C6H4S+ 1 108.0028 -3.55 + 109.0108 C6H5S+ 1 109.0106 1.72 + 119.0367 C7H5NO+ 1 119.0366 1.31 + 124.0217 C6H6NS+ 1 124.0215 1.29 + 132.9984 C7H3NS+ 1 132.9981 2.81 + 134.0061 C7H4NS+ 1 134.0059 1.89 + 135.998 C7H4OS+ 1 135.9977 1.9 + 152.0167 C7H6NOS+ 1 152.0165 1.54 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 63.0228 1600.3 1 + 65.0386 4407.6 3 + 77.0387 20994.2 16 + 80.0496 83854.2 65 + 90.034 24254.5 18 + 92.0497 1762.2 1 + 97.0108 7586.1 5 + 105.0337 323209.1 251 + 106.9952 8705.6 6 + 108.0024 1312.8 1 + 109.0108 464529.6 361 + 119.0367 2108.7 1 + 124.0217 18194.2 14 + 132.9984 1591.7 1 + 134.0061 460145.1 358 + 135.998 7470 5 + 152.0167 1282373.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA020025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA020025AF82PH.txt new file mode 100644 index 00000000000..0fc32c9bc55 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA020025AF82PH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA020025AF82PH +RECORD_TITLE: 1,2-Benzisothiazolinone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 1,2-Benzisothiazolinone +CH$NAME: 1,2-Benzisothiazol-3(2H)-one +CH$NAME: 1,2-benzothiazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5NOS +CH$EXACT_MASS: 151.00918478 +CH$SMILES: O=C1NSC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) +CH$LINK: CAS 2634-33-5 +CH$LINK: CHEBI 167099 +CH$LINK: PUBCHEM CID:17520 +CH$LINK: INCHIKEY DMSMPAJRVJJAGA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16567 +CH$LINK: COMPTOX DTXSID5032523 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.975 min +MS$FOCUSED_ION: BASE_PEAK 152.0169 +MS$FOCUSED_ION: PRECURSOR_M/Z 152.0165 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6690627.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0pc0-1900000000-1a051017365f567311b7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.023 C5H3+ 1 63.0229 0.54 + 65.0386 C5H5+ 1 65.0386 -0.21 + 77.0387 C6H5+ 1 77.0386 1.57 + 80.0496 C5H6N+ 1 80.0495 1.7 + 90.034 C6H4N+ 1 90.0338 2.26 + 92.0499 C6H6N+ 1 92.0495 4.1 + 97.0109 C5H5S+ 1 97.0106 2.47 + 105.0338 C7H5O+ 1 105.0335 2.54 + 106.9953 C6H3S+ 1 106.995 2.48 + 108.0032 C6H4S+ 1 108.0028 3.09 + 109.0109 C6H5S+ 1 109.0106 2.14 + 119.0367 C7H5NO+ 1 119.0366 1.24 + 124.0218 C6H6NS+ 1 124.0215 2.15 + 132.9986 C7H3NS+ 1 132.9981 4.3 + 134.0062 C7H4NS+ 1 134.0059 2.34 + 135.998 C7H4OS+ 1 135.9977 1.57 + 152.0168 C7H6NOS+ 1 152.0165 2.14 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 63.023 6219.7 7 + 65.0386 13484.9 16 + 77.0387 50185.6 61 + 80.0496 114900.6 141 + 90.034 65657.2 80 + 92.0499 1196.5 1 + 97.0109 11835.2 14 + 105.0338 359880.4 443 + 106.9953 25293.7 31 + 108.0032 2125 2 + 109.0109 463373 571 + 119.0367 2389.6 2 + 124.0218 17350.7 21 + 132.9986 3920.6 4 + 134.0062 533995.9 658 + 135.998 11024.5 13 + 152.0168 810662.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0201213166PH.txt b/UFZ/MSBNK-UFZ-WANA0201213166PH.txt new file mode 100644 index 00000000000..2a367f9c62a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0201213166PH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA0201213166PH +RECORD_TITLE: Linuron; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Linuron +CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H10Cl2N2O2 +CH$EXACT_MASS: 248.01193292 +CH$SMILES: CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-55-2 +CH$LINK: CHEBI 6482 +CH$LINK: KEGG C11007 +CH$LINK: PUBCHEM CID:9502 +CH$LINK: INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9130 +CH$LINK: COMPTOX DTXSID2024163 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.660 min +MS$FOCUSED_ION: BASE_PEAK 249.02 +MS$FOCUSED_ION: PRECURSOR_M/Z 249.0192 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4970226 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-06si-0900000000-6553e91025717904db6d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.0441 C2H6NO+ 1 60.0444 -4.22 + 62.0598 C2H8NO+ 1 62.06 -3.12 + 123.9948 C6H3ClN+ 2 123.9949 -0.26 + 125.0026 C6H4ClN+ 2 125.0027 -0.44 + 126.0103 C6H5ClN+ 2 126.0105 -1.83 + 127.018 C9H3O+ 2 127.0178 1.3 + 132.9606 C5H3Cl2+ 1 132.9606 -0.33 + 140.0265 C7H7ClN+ 1 140.0262 2.7 + 142.0056 C6H5ClNO+ 3 142.0054 1.1 + 153.0213 C7H6ClN2+ 1 153.0214 -0.38 + 159.9715 C6H4Cl2N+ 2 159.9715 -0.2 + 160.9793 C6H5Cl2N+ 2 160.9794 -0.57 + 165.0215 C8H6ClN2+ 1 165.0214 0.64 + 173.9878 C7H6Cl2N+ 1 173.9872 3.28 + 181.0163 C8H6ClN2O+ 1 181.0163 -0.18 + 182.0241 C8H7ClN2O+ 1 182.0241 -0.43 + 216.9929 C8H7Cl2N2O+ 1 216.993 -0.62 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 60.0441 12929.1 60 + 62.0598 9127.8 42 + 123.9948 13947 65 + 125.0026 56184.8 264 + 126.0103 1357.6 6 + 127.018 1610.9 7 + 132.9606 133871.7 630 + 140.0265 1537.5 7 + 142.0056 1475 6 + 153.0213 49399.4 232 + 159.9715 212092.6 999 + 160.9793 134978.8 635 + 165.0215 5570.7 26 + 173.9878 1646.7 7 + 181.0163 29143.9 137 + 182.0241 75552.7 355 + 216.9929 13453.6 63 +// diff --git a/UFZ/MSBNK-UFZ-WANA0201237762PH.txt b/UFZ/MSBNK-UFZ-WANA0201237762PH.txt new file mode 100644 index 00000000000..17adb223495 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0201237762PH.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-UFZ-WANA0201237762PH +RECORD_TITLE: Linuron; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Linuron +CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H10Cl2N2O2 +CH$EXACT_MASS: 248.01193292 +CH$SMILES: CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-55-2 +CH$LINK: CHEBI 6482 +CH$LINK: KEGG C11007 +CH$LINK: PUBCHEM CID:9502 +CH$LINK: INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9130 +CH$LINK: COMPTOX DTXSID2024163 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.660 min +MS$FOCUSED_ION: BASE_PEAK 249.02 +MS$FOCUSED_ION: PRECURSOR_M/Z 249.0192 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4970226 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01q9-0900000000-fd4c75c09f31f042a7df +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0285 C2H4NO+ 1 58.0287 -4.49 + 60.0442 C2H6NO+ 1 60.0444 -3.9 + 62.0597 C2H8NO+ 1 62.06 -4.71 + 90.0337 C6H4N+ 1 90.0338 -1.05 + 119.0605 C7H7N2+ 1 119.0604 0.68 + 123.9948 C6H3ClN+ 2 123.9949 -0.38 + 125.0026 C6H4ClN+ 2 125.0027 -0.56 + 126.0104 C6H5ClN+ 2 126.0105 -1.1 + 127.0181 C9H3O+ 2 127.0178 1.72 + 132.9606 C5H3Cl2+ 1 132.9606 -0.44 + 133.9683 C5H4Cl2+ 1 133.9685 -0.89 + 140.0262 C7H7ClN+ 1 140.0262 0.41 + 142.0055 C6H5ClNO+ 3 142.0054 0.67 + 153.0214 C7H6ClN2+ 1 153.0214 -0.18 + 159.9715 C6H4Cl2N+ 2 159.9715 -0.29 + 160.9792 C6H5Cl2N+ 2 160.9794 -0.67 + 165.0211 C8H6ClN2+ 1 165.0214 -1.86 + 167.0007 C7H4ClN2O+ 1 167.0007 0.05 + 173.9866 C7H6Cl2N+ 1 173.9872 -3.29 + 181.0162 C8H6ClN2O+ 1 181.0163 -0.43 + 182.024 C8H7ClN2O+ 1 182.0241 -0.51 + 216.9929 C8H7Cl2N2O+ 1 216.993 -0.48 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 58.0285 2684.2 7 + 60.0442 18772.5 55 + 62.0597 8803.3 25 + 90.0337 3289.6 9 + 119.0605 3447.5 10 + 123.9948 33514.9 98 + 125.0026 156846.2 462 + 126.0104 8666.4 25 + 127.0181 5861.5 17 + 132.9606 339107.2 999 + 133.9683 4924.2 14 + 140.0262 2107.1 6 + 142.0055 4367.2 12 + 153.0214 125549.5 369 + 159.9715 222140 654 + 160.9792 256864.9 756 + 165.0211 8800.3 25 + 167.0007 3730.1 10 + 173.9866 3459.4 10 + 181.0162 54831.8 161 + 182.024 63879.9 188 + 216.9929 12716.6 37 +// diff --git a/UFZ/MSBNK-UFZ-WANA020125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA020125AF82PH.txt new file mode 100644 index 00000000000..4443494b3ea --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA020125AF82PH.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-UFZ-WANA020125AF82PH +RECORD_TITLE: Linuron; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Linuron +CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H10Cl2N2O2 +CH$EXACT_MASS: 248.01193292 +CH$SMILES: CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1 +CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14) +CH$LINK: CAS 330-55-2 +CH$LINK: CHEBI 6482 +CH$LINK: KEGG C11007 +CH$LINK: PUBCHEM CID:9502 +CH$LINK: INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9130 +CH$LINK: COMPTOX DTXSID2024163 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.660 min +MS$FOCUSED_ION: BASE_PEAK 249.02 +MS$FOCUSED_ION: PRECURSOR_M/Z 249.0192 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4970226 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01q9-0900000000-d2d34c364f5b3b7f7d4c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0286 C2H4NO+ 1 58.0287 -2.85 + 60.0442 C2H6NO+ 1 60.0444 -3.39 + 62.0598 C2H8NO+ 1 62.06 -4.28 + 90.0338 C6H4N+ 1 90.0338 -0.54 + 119.0603 C7H7N2+ 1 119.0604 -0.47 + 123.9949 C6H3ClN+ 2 123.9949 0.11 + 125.0027 C6H4ClN+ 2 125.0027 -0.14 + 126.0104 C6H5ClN+ 2 126.0105 -0.68 + 132.9606 C5H3Cl2+ 1 132.9606 -0.1 + 133.9684 C5H4Cl2+ 1 133.9685 -0.09 + 142.0056 C6H5ClNO+ 3 142.0054 1.42 + 153.0214 C7H6ClN2+ 1 153.0214 -0.08 + 159.9715 C6H4Cl2N+ 2 159.9715 -0.01 + 160.9793 C6H5Cl2N+ 2 160.9794 -0.2 + 165.0216 C8H6ClN2+ 1 165.0214 0.92 + 167.0002 C7H4ClN2O+ 1 167.0007 -2.51 + 173.9868 C7H6Cl2N+ 1 173.9872 -1.98 + 181.0163 C8H6ClN2O+ 1 181.0163 -0.01 + 182.0242 C8H7ClN2O+ 1 182.0241 0.08 + 216.9929 C8H7Cl2N2O+ 1 216.993 -0.48 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 58.0286 3109.4 8 + 60.0442 13770.3 39 + 62.0598 4367.5 12 + 90.0338 10310 29 + 119.0603 3347.5 9 + 123.9949 32967.2 94 + 125.0027 180802.7 520 + 126.0104 17955.7 51 + 132.9606 347076.9 999 + 133.9684 12581.2 36 + 142.0056 2072.3 5 + 153.0214 124464.5 358 + 159.9715 106141.6 305 + 160.9793 210470.3 605 + 165.0216 6750.1 19 + 167.0002 3599.2 10 + 173.9868 2893.2 8 + 181.0163 40937.6 117 + 182.0242 25213.8 72 + 216.9929 8553.8 24 +// diff --git a/UFZ/MSBNK-UFZ-WANA020211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA020211C9CFPH.txt new file mode 100644 index 00000000000..8a225461cd9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA020211C9CFPH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA020211C9CFPH +RECORD_TITLE: Terbuthylazine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Terbuthylazine +CH$NAME: 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H16ClN5 +CH$EXACT_MASS: 229.109423192 +CH$SMILES: CCNC1=NC(Cl)=NC(NC(C)(C)C)=N1 +CH$IUPAC: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +CH$LINK: CAS 5915-41-3 +CH$LINK: CHEBI 30263 +CH$LINK: KEGG C18810 +CH$LINK: PUBCHEM CID:22206 +CH$LINK: INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20848 +CH$LINK: COMPTOX DTXSID4027608 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.032 min +MS$FOCUSED_ION: BASE_PEAK 230.1171 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.1167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 59071612 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0910000000-3ba4b86f168754c5d9fa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0055 CH4ClN2+ 1 79.0058 -2.67 + 96.0555 C4H6N3+ 1 96.0556 -1.53 + 104.0011 C2H3ClN3+ 1 104.001 1.04 + 132.0321 C4H7ClN3+ 1 132.0323 -1.82 + 138.077 C5H8N5+ 1 138.0774 -2.98 + 146.0227 C3H5ClN5+ 1 146.0228 -0.93 + 174.0539 C5H9ClN5+ 1 174.0541 -1.39 + 230.1164 C9H17ClN5+ 1 230.1167 -1.24 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 79.0055 139983.4 6 + 96.0555 112313.7 4 + 104.0011 37264.7 1 + 132.0321 162668.7 7 + 138.077 49864.9 2 + 146.0227 173432.7 7 + 174.0539 23213168 999 + 230.1164 4516816 194 +// diff --git a/UFZ/MSBNK-UFZ-WANA020213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA020213D9F1PH.txt new file mode 100644 index 00000000000..54d0035147a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA020213D9F1PH.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-UFZ-WANA020213D9F1PH +RECORD_TITLE: Terbuthylazine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Terbuthylazine +CH$NAME: 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H16ClN5 +CH$EXACT_MASS: 229.109423192 +CH$SMILES: CCNC1=NC(Cl)=NC(NC(C)(C)C)=N1 +CH$IUPAC: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +CH$LINK: CAS 5915-41-3 +CH$LINK: CHEBI 30263 +CH$LINK: KEGG C18810 +CH$LINK: PUBCHEM CID:22206 +CH$LINK: INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20848 +CH$LINK: COMPTOX DTXSID4027608 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.032 min +MS$FOCUSED_ION: BASE_PEAK 230.1171 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.1167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 59071612 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-cbd9bee6021dad94f952 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0241 C2H2N3+ 1 68.0243 -3.38 + 71.0602 C3H7N2+ 1 71.0604 -2.79 + 79.0056 CH4ClN2+ 1 79.0058 -1.9 + 90.0103 C3H5ClN+ 1 90.0105 -2.39 + 96.0555 C4H6N3+ 1 96.0556 -1.06 + 104.0008 C2H3ClN3+ 1 104.001 -1.53 + 110.0461 C3H4N5+ 1 110.0461 0.05 + 132.0321 C4H7ClN3+ 1 132.0323 -1.24 + 138.0773 C5H8N5+ 1 138.0774 -0.88 + 146.0227 C3H5ClN5+ 1 146.0228 -0.93 + 174.0539 C5H9ClN5+ 1 174.0541 -1.21 + 230.1165 C9H17ClN5+ 1 230.1167 -0.84 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 68.0241 127495.4 10 + 71.0602 52942 4 + 79.0056 428716 33 + 90.0103 16925.1 1 + 96.0555 487812.6 38 + 104.0008 138574.4 10 + 110.0461 18342.8 1 + 132.0321 561659.2 44 + 138.0773 171908.6 13 + 146.0227 470673.6 37 + 174.0539 12648634 999 + 230.1165 461042.2 36 +// diff --git a/UFZ/MSBNK-UFZ-WANA0202155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0202155BE0PH.txt new file mode 100644 index 00000000000..619c468f7af --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0202155BE0PH.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-UFZ-WANA0202155BE0PH +RECORD_TITLE: Terbuthylazine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Terbuthylazine +CH$NAME: 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H16ClN5 +CH$EXACT_MASS: 229.109423192 +CH$SMILES: CCNC1=NC(Cl)=NC(NC(C)(C)C)=N1 +CH$IUPAC: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +CH$LINK: CAS 5915-41-3 +CH$LINK: CHEBI 30263 +CH$LINK: KEGG C18810 +CH$LINK: PUBCHEM CID:22206 +CH$LINK: INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20848 +CH$LINK: COMPTOX DTXSID4027608 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.032 min +MS$FOCUSED_ION: BASE_PEAK 230.1171 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.1167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 59071612 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-2900000000-02c1cd4f46708739c8de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0241 C2H2N3+ 1 68.0243 -3.49 + 71.0601 C3H7N2+ 1 71.0604 -3.33 + 79.0056 CH4ClN2+ 1 79.0058 -2.09 + 90.0104 C3H5ClN+ 1 90.0105 -1.21 + 96.0555 C4H6N3+ 1 96.0556 -1.37 + 104.0008 C2H3ClN3+ 1 104.001 -1.46 + 110.0459 C3H4N5+ 1 110.0461 -1.61 + 132.0321 C4H7ClN3+ 1 132.0323 -1.47 + 138.0772 C5H8N5+ 1 138.0774 -1.33 + 146.0226 C3H5ClN5+ 1 146.0228 -1.35 + 174.0539 C5H9ClN5+ 1 174.0541 -1.3 + 230.1163 C9H17ClN5+ 1 230.1167 -1.64 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 68.0241 261529.8 36 + 71.0601 172054.1 24 + 79.0056 662913.9 93 + 90.0104 39942.7 5 + 96.0555 989145.6 139 + 104.0008 387401.5 54 + 110.0459 50271.7 7 + 132.0321 953247.6 134 + 138.0772 284893.9 40 + 146.0226 777797.2 109 + 174.0539 7071482 999 + 230.1163 28384.9 4 +// diff --git a/UFZ/MSBNK-UFZ-WANA0202213166PH.txt b/UFZ/MSBNK-UFZ-WANA0202213166PH.txt new file mode 100644 index 00000000000..be8cf508c97 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0202213166PH.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-UFZ-WANA0202213166PH +RECORD_TITLE: Terbuthylazine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Terbuthylazine +CH$NAME: 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H16ClN5 +CH$EXACT_MASS: 229.109423192 +CH$SMILES: CCNC1=NC(Cl)=NC(NC(C)(C)C)=N1 +CH$IUPAC: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +CH$LINK: CAS 5915-41-3 +CH$LINK: CHEBI 30263 +CH$LINK: KEGG C18810 +CH$LINK: PUBCHEM CID:22206 +CH$LINK: INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20848 +CH$LINK: COMPTOX DTXSID4027608 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.033 min +MS$FOCUSED_ION: BASE_PEAK 230.1172 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.1167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 59970860 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-4900000000-ec95e547ffffeb8832cf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.979 CHClN+ 1 61.9792 -2.94 + 68.0241 C2H2N3+ 1 68.0243 -3.15 + 71.0602 C3H7N2+ 1 71.0604 -3.02 + 79.0056 CH4ClN2+ 1 79.0058 -1.84 + 90.0104 C3H5ClN+ 1 90.0105 -1.22 + 96.0555 C4H6N3+ 1 96.0556 -1.13 + 104.0009 C2H3ClN3+ 1 104.001 -1.25 + 110.046 C3H4N5+ 1 110.0461 -0.86 + 132.0322 C4H7ClN3+ 1 132.0323 -1.11 + 138.0773 C5H8N5+ 1 138.0774 -1.18 + 146.0227 C3H5ClN5+ 1 146.0228 -1.02 + 174.0539 C5H9ClN5+ 1 174.0541 -0.89 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 61.979 58223.8 5 + 68.0241 1541921.5 134 + 71.0602 1062884 92 + 79.0056 2724192.2 238 + 90.0104 151709 13 + 96.0555 4489346 392 + 104.0009 2454284 214 + 110.046 378022.5 33 + 132.0322 3437144.8 300 + 138.0773 1059969.6 92 + 146.0227 2604293.5 227 + 174.0539 11424025 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0202237762PH.txt b/UFZ/MSBNK-UFZ-WANA0202237762PH.txt new file mode 100644 index 00000000000..f98c6485fbb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0202237762PH.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-UFZ-WANA0202237762PH +RECORD_TITLE: Terbuthylazine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Terbuthylazine +CH$NAME: 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H16ClN5 +CH$EXACT_MASS: 229.109423192 +CH$SMILES: CCNC1=NC(Cl)=NC(NC(C)(C)C)=N1 +CH$IUPAC: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +CH$LINK: CAS 5915-41-3 +CH$LINK: CHEBI 30263 +CH$LINK: KEGG C18810 +CH$LINK: PUBCHEM CID:22206 +CH$LINK: INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20848 +CH$LINK: COMPTOX DTXSID4027608 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.033 min +MS$FOCUSED_ION: BASE_PEAK 230.1172 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.1167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 59970860 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0fdk-6900000000-22d0f1f7f20b43d9d706 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9789 CHClN+ 1 61.9792 -4.85 + 68.0241 C2H2N3+ 1 68.0243 -3.94 + 71.0601 C3H7N2+ 1 71.0604 -3.45 + 79.0056 CH4ClN2+ 1 79.0058 -2.32 + 90.0103 C3H5ClN+ 1 90.0105 -1.99 + 96.0555 C4H6N3+ 1 96.0556 -1.69 + 104.0008 C2H3ClN3+ 1 104.001 -1.69 + 110.0459 C3H4N5+ 1 110.0461 -1.62 + 132.0321 C4H7ClN3+ 1 132.0323 -1.69 + 138.0772 C5H8N5+ 1 138.0774 -1.51 + 146.0226 C3H5ClN5+ 1 146.0228 -1.65 + 174.0539 C5H9ClN5+ 1 174.0541 -1.24 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 61.9789 79517.4 20 + 68.0241 1977633.1 503 + 71.0601 1315227.1 334 + 79.0056 2145119 546 + 90.0103 125459 31 + 96.0555 3592650.2 914 + 104.0008 3041952.2 774 + 110.0459 395887.7 100 + 132.0321 2369595.5 603 + 138.0772 686592.2 174 + 146.0226 1756970.5 447 + 174.0539 3924851 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA020225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA020225AF82PH.txt new file mode 100644 index 00000000000..6ed919e2a3d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA020225AF82PH.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-UFZ-WANA020225AF82PH +RECORD_TITLE: Terbuthylazine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Terbuthylazine +CH$NAME: 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H16ClN5 +CH$EXACT_MASS: 229.109423192 +CH$SMILES: CCNC1=NC(Cl)=NC(NC(C)(C)C)=N1 +CH$IUPAC: InChI=1S/C9H16ClN5/c1-5-11-7-12-6(10)13-8(14-7)15-9(2,3)4/h5H2,1-4H3,(H2,11,12,13,14,15) +CH$LINK: CAS 5915-41-3 +CH$LINK: CHEBI 30263 +CH$LINK: KEGG C18810 +CH$LINK: PUBCHEM CID:22206 +CH$LINK: INCHIKEY FZXISNSWEXTPMF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 20848 +CH$LINK: COMPTOX DTXSID4027608 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.033 min +MS$FOCUSED_ION: BASE_PEAK 230.1172 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.1167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 59970860 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0fxt-9800000000-135a69f2286e98582b87 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9789 CHClN+ 1 61.9792 -4.36 + 68.0241 C2H2N3+ 1 68.0243 -3.71 + 71.0601 C3H7N2+ 1 71.0604 -3.34 + 79.0056 CH4ClN2+ 1 79.0058 -2.23 + 90.0104 C3H5ClN+ 1 90.0105 -1.56 + 96.0555 C4H6N3+ 1 96.0556 -1.53 + 104.0008 C2H3ClN3+ 1 104.001 -1.62 + 110.046 C3H4N5+ 1 110.0461 -1.41 + 132.0321 C4H7ClN3+ 1 132.0323 -1.58 + 138.0772 C5H8N5+ 1 138.0774 -1.51 + 146.0226 C3H5ClN5+ 1 146.0228 -1.33 + 174.0539 C5H9ClN5+ 1 174.0541 -1.33 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 61.9789 106817.8 38 + 68.0241 2021419.4 736 + 71.0601 1214902.8 442 + 79.0056 1486593.2 541 + 90.0104 72746.9 26 + 96.0555 2207292 804 + 104.0008 2740461.5 999 + 110.046 323930.2 118 + 132.0321 1091275.4 397 + 138.0772 334711.2 122 + 146.0226 848799.4 309 + 174.0539 994218.1 362 +// diff --git a/UFZ/MSBNK-UFZ-WANA020301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA020301AD6CPH.txt new file mode 100644 index 00000000000..931bf7375a4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA020301AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA020301AD6CPH +RECORD_TITLE: Terbutryn; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Terbutryn +CH$NAME: 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H19N5S +CH$EXACT_MASS: 241.136116608 +CH$SMILES: CCNC1=NC(NC(C)(C)C)=NC(SC)=N1 +CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +CH$LINK: CAS 886-50-0 +CH$LINK: CHEBI 44156 +CH$LINK: KEGG C18811 +CH$LINK: PUBCHEM CID:13450 +CH$LINK: INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 12874 +CH$LINK: COMPTOX DTXSID3024318 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.759 min +MS$FOCUSED_ION: BASE_PEAK 242.144 +MS$FOCUSED_ION: PRECURSOR_M/Z 242.1434 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 80452608 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0090000000-f11c214e20b77ae10180 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 186.0811 C6H12N5S+ 1 186.0808 1.46 + 242.1434 C10H20N5S+ 1 242.1434 -0.01 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 186.0811 131079.4 4 + 242.1434 29260822 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA020303B085PH.txt b/UFZ/MSBNK-UFZ-WANA020303B085PH.txt new file mode 100644 index 00000000000..d6b6d6e22f7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA020303B085PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA020303B085PH +RECORD_TITLE: Terbutryn; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Terbutryn +CH$NAME: 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H19N5S +CH$EXACT_MASS: 241.136116608 +CH$SMILES: CCNC1=NC(NC(C)(C)C)=NC(SC)=N1 +CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +CH$LINK: CAS 886-50-0 +CH$LINK: CHEBI 44156 +CH$LINK: KEGG C18811 +CH$LINK: PUBCHEM CID:13450 +CH$LINK: INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 12874 +CH$LINK: COMPTOX DTXSID3024318 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.759 min +MS$FOCUSED_ION: BASE_PEAK 242.144 +MS$FOCUSED_ION: PRECURSOR_M/Z 242.1434 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 80452608 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0090000000-423576ad6432b68b1fde +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 186.0809 C6H12N5S+ 1 186.0808 0.31 + 227.1202 C9H17N5S+ 1 227.1199 1.35 + 242.1434 C10H20N5S+ 1 242.1434 0.06 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 186.0809 1803089.2 55 + 227.1202 51906.5 1 + 242.1434 32574466 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA020305070APH.txt b/UFZ/MSBNK-UFZ-WANA020305070APH.txt new file mode 100644 index 00000000000..f26788876e6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA020305070APH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA020305070APH +RECORD_TITLE: Terbutryn; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Terbutryn +CH$NAME: 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H19N5S +CH$EXACT_MASS: 241.136116608 +CH$SMILES: CCNC1=NC(NC(C)(C)C)=NC(SC)=N1 +CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +CH$LINK: CAS 886-50-0 +CH$LINK: CHEBI 44156 +CH$LINK: KEGG C18811 +CH$LINK: PUBCHEM CID:13450 +CH$LINK: INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 12874 +CH$LINK: COMPTOX DTXSID3024318 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.759 min +MS$FOCUSED_ION: BASE_PEAK 242.144 +MS$FOCUSED_ION: PRECURSOR_M/Z 242.1434 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 80452608 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000f-0490000000-8eaaf55d44753fc54a1c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 186.0808 C6H12N5S+ 1 186.0808 -0.02 + 242.1433 C10H20N5S+ 1 242.1434 -0.2 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 186.0808 12546232 510 + 242.1433 24574076 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA020311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA020311C9CFPH.txt new file mode 100644 index 00000000000..0337c104a2c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA020311C9CFPH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA020311C9CFPH +RECORD_TITLE: Terbutryn; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Terbutryn +CH$NAME: 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H19N5S +CH$EXACT_MASS: 241.136116608 +CH$SMILES: CCNC1=NC(NC(C)(C)C)=NC(SC)=N1 +CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +CH$LINK: CAS 886-50-0 +CH$LINK: CHEBI 44156 +CH$LINK: KEGG C18811 +CH$LINK: PUBCHEM CID:13450 +CH$LINK: INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 12874 +CH$LINK: COMPTOX DTXSID3024318 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.784 min +MS$FOCUSED_ION: BASE_PEAK 242.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 242.1434 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 92223448 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0930000000-92bf63deb4547901291b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -3.18 + 71.0603 C3H7N2+ 1 71.0604 -1.29 + 91.0324 C2H7N2S+ 1 91.0324 0.02 + 96.0558 C4H6N3+ 1 96.0556 1.41 + 116.0278 C3H6N3S+ 1 116.0277 0.66 + 138.0777 C5H8N5+ 1 138.0774 1.66 + 144.059 C5H10N3S+ 1 144.059 0.15 + 158.0496 C4H8N5S+ 1 158.0495 0.95 + 186.0809 C6H12N5S+ 1 186.0808 0.4 + 242.1435 C10H20N5S+ 1 242.1434 0.34 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 57.0697 100758.6 2 + 71.0603 65319.7 1 + 91.0324 216914.8 5 + 96.0558 42341.5 1 + 116.0278 54042.1 1 + 138.0777 97482.3 2 + 144.059 68412.5 1 + 158.0496 185359.2 4 + 186.0809 41681948 999 + 242.1435 16152206 387 +// diff --git a/UFZ/MSBNK-UFZ-WANA020313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA020313D9F1PH.txt new file mode 100644 index 00000000000..7eae77de735 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA020313D9F1PH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA020313D9F1PH +RECORD_TITLE: Terbutryn; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Terbutryn +CH$NAME: 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H19N5S +CH$EXACT_MASS: 241.136116608 +CH$SMILES: CCNC1=NC(NC(C)(C)C)=NC(SC)=N1 +CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +CH$LINK: CAS 886-50-0 +CH$LINK: CHEBI 44156 +CH$LINK: KEGG C18811 +CH$LINK: PUBCHEM CID:13450 +CH$LINK: INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 12874 +CH$LINK: COMPTOX DTXSID3024318 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.784 min +MS$FOCUSED_ION: BASE_PEAK 242.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 242.1434 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 92223448 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-4b4c2494e15f7ed90e30 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -3.65 + 68.0242 C2H2N3+ 1 68.0243 -1.13 + 71.0603 C3H7N2+ 1 71.0604 -0.86 + 74.006 C2H4NS+ 1 74.0059 1 + 85.0511 C2H5N4+ 1 85.0509 2.44 + 91.0325 C2H7N2S+ 1 91.0324 0.61 + 96.0557 C4H6N3+ 1 96.0556 0.93 + 102.0373 C4H8NS+ 1 102.0372 1.04 + 113.0823 C4H9N4+ 1 113.0822 0.76 + 116.0278 C3H6N3S+ 1 116.0277 0.79 + 138.0775 C5H8N5+ 1 138.0774 0.88 + 144.0591 C5H10N3S+ 1 144.059 0.78 + 158.0496 C4H8N5S+ 1 158.0495 0.95 + 186.0809 C6H12N5S+ 1 186.0808 0.65 + 242.1436 C10H20N5S+ 1 242.1434 0.78 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 57.0697 189364.9 4 + 68.0242 131403.7 3 + 71.0603 488221.3 12 + 74.006 47516.5 1 + 85.0511 56688 1 + 91.0325 1631382.9 42 + 96.0557 565944.2 14 + 102.0373 77083.9 2 + 113.0823 229293.3 5 + 116.0278 274275.5 7 + 138.0775 815723.3 21 + 144.0591 567968 14 + 158.0496 872223.8 22 + 186.0809 38474972 999 + 242.1436 2947831.5 76 +// diff --git a/UFZ/MSBNK-UFZ-WANA0203155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0203155BE0PH.txt new file mode 100644 index 00000000000..b9b096841f1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0203155BE0PH.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-UFZ-WANA0203155BE0PH +RECORD_TITLE: Terbutryn; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Terbutryn +CH$NAME: 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H19N5S +CH$EXACT_MASS: 241.136116608 +CH$SMILES: CCNC1=NC(NC(C)(C)C)=NC(SC)=N1 +CH$IUPAC: InChI=1S/C10H19N5S/c1-6-11-7-12-8(15-10(2,3)4)14-9(13-7)16-5/h6H2,1-5H3,(H2,11,12,13,14,15) +CH$LINK: CAS 886-50-0 +CH$LINK: CHEBI 44156 +CH$LINK: KEGG C18811 +CH$LINK: PUBCHEM CID:13450 +CH$LINK: INCHIKEY IROINLKCQGIITA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 12874 +CH$LINK: COMPTOX DTXSID3024318 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.784 min +MS$FOCUSED_ION: BASE_PEAK 242.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 242.1434 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 92223448 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-2900000000-c7645aac672a9f4aa9cc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -3.98 + 68.0242 C2H2N3+ 1 68.0243 -2.14 + 71.0603 C3H7N2+ 1 71.0604 -1.72 + 74.0058 C2H4NS+ 1 74.0059 -1.58 + 85.0509 C2H5N4+ 1 85.0509 0.2 + 91.0324 C2H7N2S+ 1 91.0324 -0.23 + 96.0556 C4H6N3+ 1 96.0556 -0.1 + 102.0372 C4H8NS+ 1 102.0372 -0.01 + 113.0821 C4H9N4+ 1 113.0822 -0.52 + 116.0277 C3H6N3S+ 1 116.0277 -0.26 + 138.0774 C5H8N5+ 1 138.0774 -0.11 + 144.059 C5H10N3S+ 1 144.059 0.04 + 158.0495 C4H8N5S+ 1 158.0495 -0.01 + 171.0572 C5H9N5S+ 1 171.0573 -0.58 + 186.0808 C6H12N5S+ 1 186.0808 -0.09 + 242.1434 C10H20N5S+ 1 242.1434 0.03 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 57.0696 285973.6 10 + 68.0242 467998.5 16 + 71.0603 1773219.5 63 + 74.0058 165893.7 5 + 85.0509 252688.2 9 + 91.0324 4006311.2 143 + 96.0556 2067119 74 + 102.0372 213290.8 7 + 113.0821 627562.9 22 + 116.0277 891384.3 32 + 138.0774 2082451.9 74 + 144.059 1545695.9 55 + 158.0495 1805542.5 64 + 171.0572 80512.3 2 + 186.0808 27821220 999 + 242.1434 351542.3 12 +// diff --git a/UFZ/MSBNK-UFZ-WANA020411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA020411C9CFPH.txt new file mode 100644 index 00000000000..7fc6c9febce --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA020411C9CFPH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA020411C9CFPH +RECORD_TITLE: Carbamazepine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Carbamazepine +CH$NAME: benzo[b][1]benzazepine-11-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H12N2O +CH$EXACT_MASS: 236.094963004 +CH$SMILES: NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) +CH$LINK: CAS 298-46-4 +CH$LINK: CHEBI 3387 +CH$LINK: KEGG C06868 +CH$LINK: PUBCHEM CID:2554 +CH$LINK: INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2457 +CH$LINK: COMPTOX DTXSID4022731 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.605 min +MS$FOCUSED_ION: BASE_PEAK 231.1502 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14502129 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0930000000-597ead7ea9112a4dc120 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 192.0811 C14H10N+ 1 192.0808 1.89 + 193.0889 C14H11N+ 1 193.0886 1.66 + 194.0966 C14H12N+ 1 194.0964 0.95 + 220.076 C15H10NO+ 1 220.0757 1.21 + 237.1025 C15H13N2O+ 1 237.1022 1.07 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 192.0811 400971.7 176 + 193.0889 24364.4 10 + 194.0966 2272969.5 999 + 220.076 35750.6 15 + 237.1025 921128.4 404 +// diff --git a/UFZ/MSBNK-UFZ-WANA020413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA020413D9F1PH.txt new file mode 100644 index 00000000000..a4e37046dc2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA020413D9F1PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA020413D9F1PH +RECORD_TITLE: Carbamazepine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Carbamazepine +CH$NAME: benzo[b][1]benzazepine-11-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H12N2O +CH$EXACT_MASS: 236.094963004 +CH$SMILES: NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) +CH$LINK: CAS 298-46-4 +CH$LINK: CHEBI 3387 +CH$LINK: KEGG C06868 +CH$LINK: PUBCHEM CID:2554 +CH$LINK: INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2457 +CH$LINK: COMPTOX DTXSID4022731 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.605 min +MS$FOCUSED_ION: BASE_PEAK 231.1502 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14502129 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-a8f2462ab5217dbb2234 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 167.0861 C13H11+ 1 167.0855 3.69 + 179.0722 C13H9N+ 1 179.073 -4.33 + 192.0812 C14H10N+ 1 192.0808 2.37 + 193.089 C14H11N+ 1 193.0886 1.89 + 194.0966 C14H12N+ 1 194.0964 1.03 + 220.0759 C15H10NO+ 1 220.0757 1.07 + 237.1026 C15H13N2O+ 1 237.1022 1.46 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 167.0861 3797.1 2 + 179.0722 2163.3 1 + 192.0812 408721.7 229 + 193.089 33736.7 18 + 194.0966 1775509.9 999 + 220.0759 10199.6 5 + 237.1026 153683.9 86 +// diff --git a/UFZ/MSBNK-UFZ-WANA0204155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0204155BE0PH.txt new file mode 100644 index 00000000000..940e585d193 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0204155BE0PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA0204155BE0PH +RECORD_TITLE: Carbamazepine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Carbamazepine +CH$NAME: benzo[b][1]benzazepine-11-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H12N2O +CH$EXACT_MASS: 236.094963004 +CH$SMILES: NC(=O)N1C2=CC=CC=C2C=CC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C15H12N2O/c16-15(18)17-13-7-3-1-5-11(13)9-10-12-6-2-4-8-14(12)17/h1-10H,(H2,16,18) +CH$LINK: CAS 298-46-4 +CH$LINK: CHEBI 3387 +CH$LINK: KEGG C06868 +CH$LINK: PUBCHEM CID:2554 +CH$LINK: INCHIKEY FFGPTBGBLSHEPO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2457 +CH$LINK: COMPTOX DTXSID4022731 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.605 min +MS$FOCUSED_ION: BASE_PEAK 231.1502 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14502129 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-d1acd24cb408df7f5190 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 167.0861 C13H11+ 1 167.0855 3.32 + 179.0736 C13H9N+ 1 179.073 3.6 + 192.0816 C14H10N+ 1 192.0808 4.36 + 193.0894 C14H11N+ 1 193.0886 4.03 + 194.097 C14H12N+ 1 194.0964 3.08 + 237.1031 C15H13N2O+ 1 237.1022 3.64 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 167.0861 11956.5 10 + 179.0736 10728.6 9 + 192.0816 307094.6 265 + 193.0894 53897 46 + 194.097 1153758.6 999 + 237.1031 14239.2 12 +// diff --git a/UFZ/MSBNK-UFZ-WANA021211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA021211C9CFPH.txt new file mode 100644 index 00000000000..ce6240c6a0e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA021211C9CFPH.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-UFZ-WANA021211C9CFPH +RECORD_TITLE: Triphenylphosphate; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Triphenylphosphate +CH$NAME: triphenyl phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H15O4P +CH$EXACT_MASS: 326.07079559 +CH$SMILES: O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H +CH$LINK: CAS 115-86-6 +CH$LINK: CHEBI 35033 +CH$LINK: KEGG C14235 +CH$LINK: PUBCHEM CID:8289 +CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7988 +CH$LINK: COMPTOX DTXSID1021952 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.625 min +MS$FOCUSED_ION: BASE_PEAK 327.079 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 35925056 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0fb9-1589000000-82118ef2917e55114117 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -1.98 + 77.0385 C6H5+ 1 77.0386 -0.38 + 93.0334 C6H5O+ 1 93.0335 -1.04 + 95.0492 C6H7O+ 1 95.0491 0.72 + 98.9842 H4O4P+ 1 98.9842 0.12 + 151.0538 C12H7+ 1 151.0542 -2.99 + 152.0621 C12H8+ 1 152.0621 0.54 + 153.07 C12H9+ 1 153.0699 0.52 + 157.0046 C6H6O3P+ 1 157.0049 -1.64 + 169.0649 C12H9O+ 1 169.0648 0.9 + 171.0805 C12H11O+ 1 171.0804 0.37 + 175.0156 C6H8O4P+ 1 175.0155 0.74 + 202.0782 C16H10+ 1 202.0777 2.49 + 215.0258 C12H8O2P+ 1 215.0256 0.61 + 227.0859 C18H11+ 1 227.0855 1.44 + 228.0936 C18H12+ 1 228.0934 0.98 + 229.1016 C18H13+ 1 229.1012 2.04 + 233.0364 C12H10O3P+ 1 233.0362 0.67 + 247.0516 C13H12O3P+ 1 247.0519 -1.23 + 251.047 C12H12O4P+ 1 251.0468 0.92 + 291.0566 C18H12O2P+ 1 291.0569 -1.06 + 309.0678 C18H14O3P+ 1 309.0675 1.07 + 327.0782 C18H16O4P+ 1 327.0781 0.25 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 65.0384 9054 2 + 77.0385 361086.4 79 + 93.0334 8561.7 1 + 95.0492 138888.2 30 + 98.9842 22987.9 5 + 151.0538 17110.5 3 + 152.0621 351586.9 77 + 153.07 1764132.8 389 + 157.0046 17452.4 3 + 169.0649 42051.6 9 + 171.0805 317500.6 70 + 175.0156 96796.1 21 + 202.0782 14296 3 + 215.0258 550764.8 121 + 227.0859 30709.1 6 + 228.0936 336551.9 74 + 229.1016 464001.6 102 + 233.0364 1784799 394 + 247.0516 12960.4 2 + 251.047 951435.9 210 + 291.0566 31646.5 6 + 309.0678 73320.4 16 + 327.0782 4520391 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA021213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA021213D9F1PH.txt new file mode 100644 index 00000000000..2d89ebecac2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA021213D9F1PH.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-UFZ-WANA021213D9F1PH +RECORD_TITLE: Triphenylphosphate; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Triphenylphosphate +CH$NAME: triphenyl phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H15O4P +CH$EXACT_MASS: 326.07079559 +CH$SMILES: O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H +CH$LINK: CAS 115-86-6 +CH$LINK: CHEBI 35033 +CH$LINK: KEGG C14235 +CH$LINK: PUBCHEM CID:8289 +CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7988 +CH$LINK: COMPTOX DTXSID1021952 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.625 min +MS$FOCUSED_ION: BASE_PEAK 327.079 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 35925056 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0ufr-2791000000-5373c8e5a262dbb095f6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0387 C5H5+ 1 65.0386 2 + 77.0385 C6H5+ 1 77.0386 -0.68 + 93.0334 C6H5O+ 1 93.0335 -0.55 + 94.0415 C6H6O+ 1 94.0413 1.47 + 95.0492 C6H7O+ 1 95.0491 0.48 + 98.9842 H4O4P+ 1 98.9842 0.43 + 138.9946 C6H4O2P+ 1 138.9943 2.03 + 143.0857 C11H11+ 1 143.0855 1.15 + 151.0542 C12H7+ 1 151.0542 -0.46 + 152.0621 C12H8+ 1 152.0621 0.54 + 153.0699 C12H9+ 1 153.0699 0.23 + 157.0044 C6H6O3P+ 1 157.0049 -3.39 + 168.0571 C12H8O+ 1 168.057 0.54 + 169.0648 C12H9O+ 1 169.0648 0.09 + 170.0728 C12H10O+ 1 170.0726 0.9 + 171.0805 C12H11O+ 1 171.0804 0.19 + 175.0154 C6H8O4P+ 1 175.0155 -0.13 + 187.0306 C11H8OP+ 1 187.0307 -0.66 + 202.0776 C16H10+ 1 202.0777 -0.45 + 203.0849 C16H11+ 1 203.0855 -2.92 + 205.0415 C11H10O2P+ 1 205.0413 1.2 + 215.0257 C12H8O2P+ 1 215.0256 0.33 + 227.0855 C18H11+ 1 227.0855 0.03 + 228.0935 C18H12+ 1 228.0934 0.64 + 229.1013 C18H13+ 1 229.1012 0.51 + 233.0363 C12H10O3P+ 1 233.0362 0.48 + 247.052 C13H12O3P+ 1 247.0519 0.74 + 251.0469 C12H12O4P+ 1 251.0468 0.61 + 291.0572 C18H12O2P+ 1 291.0569 0.73 + 309.0673 C18H14O3P+ 1 309.0675 -0.61 + 327.0781 C18H16O4P+ 1 327.0781 -0.03 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 65.0387 29303.6 7 + 77.0385 1566715.8 426 + 93.0334 57162 15 + 94.0415 32540.3 8 + 95.0492 451166 122 + 98.9842 27472.4 7 + 138.9946 36536.7 9 + 143.0857 23985.5 6 + 151.0542 101007.2 27 + 152.0621 1858136.9 506 + 153.0699 3666290.8 999 + 157.0044 38836.7 10 + 168.0571 187277.6 51 + 169.0648 112998.3 30 + 170.0728 37055.9 10 + 171.0805 396489.7 108 + 175.0154 192203 52 + 187.0306 50970 13 + 202.0776 67795.1 18 + 203.0849 20068.6 5 + 205.0415 21468.2 5 + 215.0257 1535026.2 418 + 227.0855 115688 31 + 228.0935 818574.8 223 + 229.1013 534631.9 145 + 233.0363 2884775.2 786 + 247.052 46698.4 12 + 251.0469 2489775 678 + 291.0572 51274.5 13 + 309.0673 69355.4 18 + 327.0781 1599461.9 435 +// diff --git a/UFZ/MSBNK-UFZ-WANA0212155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0212155BE0PH.txt new file mode 100644 index 00000000000..b7871095e94 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0212155BE0PH.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-UFZ-WANA0212155BE0PH +RECORD_TITLE: Triphenylphosphate; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Triphenylphosphate +CH$NAME: triphenyl phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H15O4P +CH$EXACT_MASS: 326.07079559 +CH$SMILES: O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H +CH$LINK: CAS 115-86-6 +CH$LINK: CHEBI 35033 +CH$LINK: KEGG C14235 +CH$LINK: PUBCHEM CID:8289 +CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7988 +CH$LINK: COMPTOX DTXSID1021952 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.625 min +MS$FOCUSED_ION: BASE_PEAK 327.079 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 35925056 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-4970000000-4bd434984c805d588114 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.8 + 77.0385 C6H5+ 1 77.0386 -0.58 + 93.0336 C6H5O+ 1 93.0335 0.68 + 94.0413 C6H6O+ 1 94.0413 0.25 + 95.0492 C6H7O+ 1 95.0491 0.24 + 98.9842 H4O4P+ 1 98.9842 0.59 + 138.9943 C6H4O2P+ 1 138.9943 -0.06 + 143.0856 C11H11+ 1 143.0855 0.4 + 151.0544 C12H7+ 1 151.0542 1.15 + 152.0621 C12H8+ 1 152.0621 0.54 + 153.0698 C12H9+ 1 153.0699 -0.47 + 157.0049 C6H6O3P+ 1 157.0049 -0.18 + 168.057 C12H8O+ 1 168.057 0.36 + 169.0646 C12H9O+ 1 169.0648 -1.08 + 170.0723 C12H10O+ 1 170.0726 -2.06 + 171.0804 C12H11O+ 1 171.0804 -0.08 + 175.0155 C6H8O4P+ 1 175.0155 0.22 + 187.0309 C11H8OP+ 1 187.0307 0.73 + 202.0778 C16H10+ 1 202.0777 0.38 + 203.0861 C16H11+ 1 203.0855 2.87 + 205.0416 C11H10O2P+ 1 205.0413 1.49 + 215.0257 C12H8O2P+ 1 215.0256 0.4 + 226.0776 C18H10+ 1 226.0777 -0.65 + 227.0857 C18H11+ 1 227.0855 0.77 + 228.0935 C18H12+ 1 228.0934 0.84 + 233.0363 C12H10O3P+ 1 233.0362 0.35 + 247.0517 C13H12O3P+ 1 247.0519 -0.55 + 251.0469 C12H12O4P+ 1 251.0468 0.68 + 291.0566 C18H12O2P+ 1 291.0569 -1.06 + 309.0671 C18H14O3P+ 1 309.0675 -1.3 + 327.0781 C18H16O4P+ 1 327.0781 0.16 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 65.0384 33897.1 14 + 77.0385 1979220 856 + 93.0336 64911.1 28 + 94.0413 43948.6 19 + 95.0492 568815.2 246 + 98.9842 9599.5 4 + 138.9943 49869.4 21 + 143.0856 19845.8 8 + 151.0544 142376.6 61 + 152.0621 2307539 999 + 153.0698 2098393 908 + 157.0049 42427.4 18 + 168.057 516897.1 223 + 169.0646 139527.7 60 + 170.0723 40966.8 17 + 171.0804 108469.1 46 + 175.0155 162625.4 70 + 187.0309 91248.1 39 + 202.0778 58725.5 25 + 203.0861 14836.7 6 + 205.0416 16045.6 6 + 215.0257 1086496.6 470 + 226.0776 19078.5 8 + 227.0857 111854.2 48 + 228.0935 545831.4 236 + 233.0363 1310363.1 567 + 247.0517 27243.3 11 + 251.0469 1384757.8 599 + 291.0566 16851.4 7 + 309.0671 11099.6 4 + 327.0781 124796.2 54 +// diff --git a/UFZ/MSBNK-UFZ-WANA0212213166PH.txt b/UFZ/MSBNK-UFZ-WANA0212213166PH.txt new file mode 100644 index 00000000000..3262952b27c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0212213166PH.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-UFZ-WANA0212213166PH +RECORD_TITLE: Triphenylphosphate; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Triphenylphosphate +CH$NAME: triphenyl phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H15O4P +CH$EXACT_MASS: 326.07079559 +CH$SMILES: O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H +CH$LINK: CAS 115-86-6 +CH$LINK: CHEBI 35033 +CH$LINK: KEGG C14235 +CH$LINK: PUBCHEM CID:8289 +CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7988 +CH$LINK: COMPTOX DTXSID1021952 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.632 min +MS$FOCUSED_ION: BASE_PEAK 327.0793 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32609668 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0ufr-4930000000-7e1f6ada82a7dad7ec0d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.79 + 77.0385 C6H5+ 1 77.0386 -1.2 + 93.0334 C6H5O+ 1 93.0335 -0.81 + 94.0413 C6H6O+ 1 94.0413 -0.32 + 95.0491 C6H7O+ 1 95.0491 -0.33 + 98.9843 H4O4P+ 1 98.9842 1.14 + 138.9942 C6H4O2P+ 1 138.9943 -1.01 + 141.0702 C11H9+ 1 141.0699 1.95 + 151.0543 C12H7+ 1 151.0542 0.66 + 152.062 C12H8+ 1 152.0621 -0.25 + 153.0698 C12H9+ 1 153.0699 -0.36 + 157.0047 C6H6O3P+ 1 157.0049 -1.24 + 168.0569 C12H8O+ 1 168.057 -0.2 + 169.0648 C12H9O+ 1 169.0648 -0.1 + 170.0724 C12H10O+ 1 170.0726 -1.44 + 171.0804 C12H11O+ 1 171.0804 -0.45 + 175.0155 C6H8O4P+ 1 175.0155 -0.07 + 187.0307 C11H8OP+ 1 187.0307 -0.35 + 202.0775 C16H10+ 1 202.0777 -1.15 + 215.0256 C12H8O2P+ 1 215.0256 -0.31 + 226.0781 C18H10+ 1 226.0777 1.83 + 227.0854 C18H11+ 1 227.0855 -0.59 + 228.0933 C18H12+ 1 228.0934 -0.18 + 233.0361 C12H10O3P+ 1 233.0362 -0.33 + 251.0467 C12H12O4P+ 1 251.0468 -0.14 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 65.0384 65626.9 13 + 77.0385 3429034.5 727 + 93.0334 85443.9 18 + 94.0413 76555.3 16 + 95.0491 1012997.9 214 + 98.9843 32477 6 + 138.9942 102921.2 21 + 141.0702 73718.4 15 + 151.0543 304922.8 64 + 152.062 4711746 999 + 153.0698 2034675.8 431 + 157.0047 47527 10 + 168.0569 1331908 282 + 169.0648 185624.1 39 + 170.0724 49119.5 10 + 171.0804 44928.5 9 + 175.0155 244629.4 51 + 187.0307 216080.3 45 + 202.0775 73848.3 15 + 215.0256 1071314.1 227 + 226.0781 28549.2 6 + 227.0854 191769 40 + 228.0933 685118.7 145 + 233.0361 998255.8 211 + 251.0467 860342.9 182 +// diff --git a/UFZ/MSBNK-UFZ-WANA0212237762PH.txt b/UFZ/MSBNK-UFZ-WANA0212237762PH.txt new file mode 100644 index 00000000000..285852fcf66 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0212237762PH.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-UFZ-WANA0212237762PH +RECORD_TITLE: Triphenylphosphate; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Triphenylphosphate +CH$NAME: triphenyl phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H15O4P +CH$EXACT_MASS: 326.07079559 +CH$SMILES: O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H +CH$LINK: CAS 115-86-6 +CH$LINK: CHEBI 35033 +CH$LINK: KEGG C14235 +CH$LINK: PUBCHEM CID:8289 +CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7988 +CH$LINK: COMPTOX DTXSID1021952 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.632 min +MS$FOCUSED_ION: BASE_PEAK 327.0793 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32609668 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0ufr-6920000000-39232cf9cc244da46418 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.56 + 77.0385 C6H5+ 1 77.0386 -1.2 + 92.0255 C6H4O+ 1 92.0257 -2.14 + 93.0334 C6H5O+ 1 93.0335 -0.48 + 94.0412 C6H6O+ 1 94.0413 -0.89 + 95.0491 C6H7O+ 1 95.0491 -0.33 + 98.9841 H4O4P+ 1 98.9842 -0.48 + 106.0415 C7H6O+ 1 106.0413 1.94 + 109.0648 C7H9O+ 1 109.0648 0.06 + 115.054 C9H7+ 1 115.0542 -2.39 + 127.0542 C10H7+ 1 127.0542 -0.21 + 128.0618 C10H8+ 1 128.0621 -1.99 + 133.0202 C8H6P+ 1 133.0202 0.31 + 138.9944 C6H4O2P+ 1 138.9943 0.09 + 140.0017 C6H5O2P+ 1 140.0022 -3.3 + 141.0698 C11H9+ 1 141.0699 -0.32 + 145.0651 C10H9O+ 1 145.0648 2.15 + 151.0543 C12H7+ 1 151.0542 0.46 + 152.062 C12H8+ 1 152.0621 -0.25 + 157.0048 C6H6O3P+ 1 157.0049 -0.66 + 159.0355 C10H8P+ 1 159.0358 -2.08 + 168.0569 C12H8O+ 1 168.057 -0.2 + 169.064 C12H9O+ 1 169.0648 -4.89 + 170.0722 C12H10O+ 1 170.0726 -2.52 + 175.0154 C6H8O4P+ 1 175.0155 -0.16 + 187.0307 C11H8OP+ 1 187.0307 -0.27 + 202.0777 C16H10+ 1 202.0777 -0.24 + 215.0255 C12H8O2P+ 1 215.0256 -0.45 + 226.0779 C18H10+ 1 226.0777 0.82 + 227.0856 C18H11+ 1 227.0855 0.28 + 228.0936 C18H12+ 1 228.0934 0.89 + 233.0362 C12H10O3P+ 1 233.0362 -0.2 + 244.0883 C18H12O+ 1 244.0883 0.32 + 247.0523 C13H12O3P+ 1 247.0519 1.6 + 251.0468 C12H12O4P+ 1 251.0468 0.16 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 65.0384 68113.3 21 + 77.0385 2681657.5 855 + 92.0255 9571.7 3 + 93.0334 37437.7 11 + 94.0412 66477.4 21 + 95.0491 734088.1 234 + 98.9841 13446.3 4 + 106.0415 14586.9 4 + 109.0648 7386.5 2 + 115.054 13879.9 4 + 127.0542 12530.4 3 + 128.0618 10020.9 3 + 133.0202 8028.3 2 + 138.9944 69428.1 22 + 140.0017 12427.1 3 + 141.0698 50199.3 16 + 145.0651 11965.9 3 + 151.0543 231933.2 73 + 152.062 3132028 999 + 157.0048 41907.4 13 + 159.0355 12543.6 4 + 168.0569 1036496.2 330 + 169.064 149268.7 47 + 170.0722 31515.6 10 + 175.0154 193412.2 61 + 187.0307 146406.5 46 + 202.0777 67710.8 21 + 215.0255 394315 125 + 226.0779 48264.6 15 + 227.0856 133426 42 + 228.0936 285114.6 90 + 233.0362 269487.3 85 + 244.0883 15512.2 4 + 247.0523 10807.1 3 + 251.0468 147621.3 47 +// diff --git a/UFZ/MSBNK-UFZ-WANA021225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA021225AF82PH.txt new file mode 100644 index 00000000000..2ab4dd27339 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA021225AF82PH.txt @@ -0,0 +1,114 @@ +ACCESSION: MSBNK-UFZ-WANA021225AF82PH +RECORD_TITLE: Triphenylphosphate; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Triphenylphosphate +CH$NAME: triphenyl phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H15O4P +CH$EXACT_MASS: 326.07079559 +CH$SMILES: O=P(OC1=CC=CC=C1)(OC1=CC=CC=C1)OC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C18H15O4P/c19-23(20-16-10-4-1-5-11-16,21-17-12-6-2-7-13-17)22-18-14-8-3-9-15-18/h1-15H +CH$LINK: CAS 115-86-6 +CH$LINK: CHEBI 35033 +CH$LINK: KEGG C14235 +CH$LINK: PUBCHEM CID:8289 +CH$LINK: INCHIKEY XZZNDPSIHUTMOC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7988 +CH$LINK: COMPTOX DTXSID1021952 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.632 min +MS$FOCUSED_ION: BASE_PEAK 327.0793 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.0781 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32609668 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0ufr-5910000000-7609aec99ec05845d946 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.68 + 77.0385 C6H5+ 1 77.0386 -0.91 + 92.0256 C6H4O+ 1 92.0257 -1.06 + 93.0335 C6H5O+ 1 93.0335 0.18 + 94.0413 C6H6O+ 1 94.0413 -0.65 + 95.0491 C6H7O+ 1 95.0491 -0.01 + 98.9841 H4O4P+ 1 98.9842 -0.56 + 106.0418 C7H6O+ 1 106.0413 4.82 + 109.0646 C7H9O+ 1 109.0648 -1.41 + 115.0541 C9H7+ 1 115.0542 -1.4 + 127.0541 C10H7+ 1 127.0542 -0.81 + 128.0618 C10H8+ 1 128.0621 -1.75 + 133.0201 C8H6P+ 1 133.0202 -0.26 + 138.9944 C6H4O2P+ 1 138.9943 0.31 + 140.0021 C6H5O2P+ 1 140.0022 -0.25 + 141.0698 C11H9+ 1 141.0699 -0.75 + 145.0648 C10H9O+ 1 145.0648 -0.27 + 151.0543 C12H7+ 1 151.0542 0.66 + 152.062 C12H8+ 1 152.0621 -0.05 + 157.005 C6H6O3P+ 1 157.0049 0.6 + 159.0359 C10H8P+ 1 159.0358 0.6 + 168.057 C12H8O+ 1 168.057 0.25 + 169.0643 C12H9O+ 1 169.0648 -2.9 + 170.0722 C12H10O+ 1 170.0726 -2.16 + 175.0155 C6H8O4P+ 1 175.0155 0.02 + 187.0307 C11H8OP+ 1 187.0307 0.06 + 202.0778 C16H10+ 1 202.0777 0.51 + 215.0256 C12H8O2P+ 1 215.0256 -0.24 + 226.0777 C18H10+ 1 226.0777 -0.06 + 227.0857 C18H11+ 1 227.0855 0.62 + 228.0937 C18H12+ 1 228.0934 1.69 + 233.0362 C12H10O3P+ 1 233.0362 0 + 244.0891 C18H12O+ 1 244.0883 3.51 + 251.0468 C12H12O4P+ 1 251.0468 0.1 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 65.0384 72146.4 26 + 77.0385 2211390.2 807 + 92.0256 7197.1 2 + 93.0335 19137.2 6 + 94.0413 56525.3 20 + 95.0491 565075 206 + 98.9841 17297.4 6 + 106.0418 9646.5 3 + 109.0646 6770.5 2 + 115.0541 22878.8 8 + 127.0541 27564 10 + 128.0618 11164.5 4 + 133.0201 21688.3 7 + 138.9944 67206.5 24 + 140.0021 9806.6 3 + 141.0698 56089.2 20 + 145.0648 9981 3 + 151.0543 207801.9 75 + 152.062 2736092.2 999 + 157.005 18426 6 + 159.0359 18073.4 6 + 168.057 905936.6 330 + 169.0643 118141.9 43 + 170.0722 19629 7 + 175.0155 119531.7 43 + 187.0307 87339.6 31 + 202.0778 68970.1 25 + 215.0256 165147 60 + 226.0777 82295.5 30 + 227.0857 112389 41 + 228.0937 119887.3 43 + 233.0362 87768.8 32 + 244.0891 12339.3 4 + 251.0468 22309 8 +// diff --git a/UFZ/MSBNK-UFZ-WANA022011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA022011C9CFPH.txt new file mode 100644 index 00000000000..d9405463eb2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA022011C9CFPH.txt @@ -0,0 +1,243 @@ +ACCESSION: MSBNK-UFZ-WANA022011C9CFPH +RECORD_TITLE: Norethindrone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Norethindrone +CH$NAME: (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H26O2 +CH$EXACT_MASS: 298.193280072 +CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C +CH$IUPAC: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 +CH$LINK: CAS 68-22-4 +CH$LINK: CHEBI 7627 +CH$LINK: KEGG C05028 +CH$LINK: LIPIDMAPS LMST02030097 +CH$LINK: PUBCHEM CID:6230 +CH$LINK: INCHIKEY VIKNJXKGJWUCNN-XGXHKTLJSA-N +CH$LINK: CHEMSPIDER 5994 +CH$LINK: COMPTOX DTXSID9023380 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.161 min +MS$FOCUSED_ION: BASE_PEAK 299.2009 +MS$FOCUSED_ION: PRECURSOR_M/Z 299.2006 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27607700 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0532-1950000000-a145b4a56eb515df1ab0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0539 C5H7+ 1 67.0542 -4.41 + 79.054 C6H7+ 1 79.0542 -2.83 + 81.0697 C6H9+ 1 81.0699 -2.53 + 83.0489 C5H7O+ 1 83.0491 -2.61 + 91.054 C7H7+ 1 91.0542 -2.48 + 93.0697 C7H9+ 1 93.0699 -2.04 + 95.049 C6H7O+ 1 95.0491 -0.97 + 95.0853 C7H11+ 1 95.0855 -2.34 + 97.0646 C6H9O+ 1 97.0648 -2 + 105.0697 C8H9+ 1 105.0699 -2.1 + 107.0489 C7H7O+ 1 107.0491 -1.92 + 107.0853 C8H11+ 1 107.0855 -1.93 + 109.0645 C7H9O+ 1 109.0648 -2.31 + 109.1009 C8H13+ 1 109.1012 -2.46 + 111.0802 C7H11O+ 1 111.0804 -1.99 + 115.0546 C9H7+ 1 115.0542 3.16 + 117.0696 C9H9+ 1 117.0699 -1.97 + 119.0853 C9H11+ 1 119.0855 -2 + 121.0644 C8H9O+ 1 121.0648 -3.03 + 121.1009 C9H13+ 1 121.1012 -2.16 + 123.0802 C8H11O+ 1 123.0804 -2.24 + 123.1167 C9H15+ 1 123.1168 -1.08 + 129.0697 C10H9+ 1 129.0699 -1.76 + 131.0853 C10H11+ 1 131.0855 -2.07 + 133.0645 C9H9O+ 1 133.0648 -1.97 + 133.1009 C10H13+ 1 133.1012 -1.92 + 135.0801 C9H11O+ 1 135.0804 -2.17 + 135.1166 C10H15+ 1 135.1168 -1.9 + 137.0959 C9H13O+ 1 137.0961 -1.48 + 141.0694 C11H9+ 1 141.0699 -3.16 + 143.0852 C11H11+ 1 143.0855 -1.95 + 145.1009 C11H13+ 1 145.1012 -2.03 + 147.08 C10H11O+ 1 147.0804 -2.67 + 147.1165 C11H15+ 1 147.1168 -2.32 + 149.0958 C10H13O+ 1 149.0961 -2.13 + 149.1322 C11H17+ 1 149.1325 -1.57 + 151.1111 C10H15O+ 1 151.1117 -3.93 + 155.0853 C12H11+ 1 155.0855 -1.47 + 157.0644 C11H9O+ 1 157.0648 -2.57 + 157.1009 C12H13+ 1 157.1012 -1.46 + 159.0801 C11H11O+ 1 159.0804 -2.36 + 159.1165 C12H15+ 1 159.1168 -2.32 + 161.0958 C11H13O+ 1 161.0961 -1.78 + 161.1323 C12H17+ 1 161.1325 -1.26 + 163.1114 C11H15O+ 1 163.1117 -2.14 + 167.0855 C13H11+ 1 167.0855 0.03 + 169.1008 C13H13+ 1 169.1012 -2.4 + 171.1165 C13H15+ 1 171.1168 -1.82 + 173.0958 C12H13O+ 1 173.0961 -1.57 + 173.1321 C13H17+ 1 173.1325 -2.06 + 175.1114 C12H15O+ 1 175.1117 -2.23 + 177.1268 C12H17O+ 1 177.1274 -3.31 + 181.1009 C14H13+ 1 181.1012 -1.41 + 183.1165 C14H15+ 1 183.1168 -2.04 + 185.0957 C13H13O+ 1 185.0961 -1.95 + 185.1322 C14H17+ 1 185.1325 -1.5 + 187.1115 C13H15O+ 1 187.1117 -1.17 + 187.148 C14H19+ 1 187.1481 -0.89 + 189.1271 C13H17O+ 1 189.1274 -1.46 + 193.1011 C15H13+ 1 193.1012 -0.57 + 195.1164 C15H15+ 1 195.1168 -2.1 + 197.0964 C14H13O+ 1 197.0961 1.31 + 197.1322 C15H17+ 1 197.1325 -1.44 + 199.1113 C14H15O+ 1 199.1117 -1.97 + 199.1476 C15H19+ 1 199.1481 -2.71 + 201.1268 C14H17O+ 1 201.1274 -3 + 203.1429 C14H19O+ 1 203.143 -0.76 + 207.1164 C16H15+ 1 207.1168 -2.22 + 208.1245 C16H16+ 1 208.1247 -0.8 + 209.1319 C16H17+ 1 209.1325 -2.68 + 211.1116 C15H15O+ 1 211.1117 -0.72 + 211.1479 C16H19+ 1 211.1481 -1.19 + 213.1266 C15H17O+ 1 213.1274 -3.69 + 213.1634 C16H21+ 1 213.1638 -1.66 + 215.1425 C15H19O+ 1 215.143 -2.43 + 221.132 C17H17+ 1 221.1325 -2.22 + 222.1397 C17H18+ 1 222.1403 -2.54 + 223.1478 C17H19+ 1 223.1481 -1.63 + 225.1269 C16H17O+ 1 225.1274 -2.24 + 225.1627 C17H21+ 1 225.1638 -4.92 + 227.1431 C16H19O+ 1 227.143 0.35 + 229.1584 C16H21O+ 1 229.1587 -1.44 + 231.1739 C16H23O+ 1 231.1743 -2 + 233.1326 C18H17+ 1 233.1325 0.4 + 235.1477 C18H19+ 1 235.1481 -1.79 + 237.1632 C18H21+ 1 237.1638 -2.34 + 239.1427 C17H19O+ 1 239.143 -1.24 + 239.179 C18H23+ 1 239.1794 -1.98 + 241.1585 C17H21O+ 1 241.1587 -0.96 + 248.1548 C19H20+ 1 248.156 -4.67 + 253.1584 C18H21O+ 1 253.1587 -1.25 + 253.1953 C19H25+ 1 253.1951 0.7 + 255.1736 C18H23O+ 1 255.1743 -2.84 + 257.1894 C18H25O+ 1 257.19 -2.45 + 263.179 C20H23+ 1 263.1794 -1.58 + 266.1665 C19H22O+ 1 266.1665 0.04 + 281.1895 C20H25O+ 1 281.19 -1.78 + 299.2 C20H27O2+ 1 299.2006 -1.98 +PK$NUM_PEAK: 98 +PK$PEAK: m/z int. rel.int. + 67.0539 26049.1 26 + 79.054 47799.7 48 + 81.0697 95057.4 96 + 83.0489 221074.5 223 + 91.054 51924.5 52 + 93.0697 96789.1 97 + 95.049 12027.2 12 + 95.0853 92547.1 93 + 97.0646 32265.6 32 + 105.0697 117222.6 118 + 107.0489 82334.6 83 + 107.0853 83041.4 84 + 109.0645 636264.6 644 + 109.1009 52099.5 52 + 111.0802 42356.3 42 + 115.0546 6772.1 6 + 117.0696 78184 79 + 119.0853 226975.2 229 + 121.0644 29167.9 29 + 121.1009 69003.6 69 + 123.0802 63760.5 64 + 123.1167 24803.6 25 + 129.0697 51483.4 52 + 131.0853 173436 175 + 133.0645 24366.8 24 + 133.1009 105609.6 106 + 135.0801 154981.8 156 + 135.1166 42573.4 43 + 137.0959 20847.6 21 + 141.0694 15887.1 16 + 143.0852 123797.8 125 + 145.1009 269075.3 272 + 147.08 51316 51 + 147.1165 69806.7 70 + 149.0958 121928.7 123 + 149.1322 13470.2 13 + 151.1111 8586.8 8 + 155.0853 36530.5 36 + 157.0644 12275.7 12 + 157.1009 128342.5 129 + 159.0801 41440.8 41 + 159.1165 91264.6 92 + 161.0958 89815.5 90 + 161.1323 39574 40 + 163.1114 106694.9 108 + 167.0855 18403 18 + 169.1008 98166.7 99 + 171.1165 234622 237 + 173.0958 34419.1 34 + 173.1321 140941.7 142 + 175.1114 67289.6 68 + 177.1268 8911.7 9 + 181.1009 47604.8 48 + 183.1165 85059.5 86 + 185.0957 41951.7 42 + 185.1322 118365.6 119 + 187.1115 43745.2 44 + 187.148 19581.6 19 + 189.1271 47841.4 48 + 193.1011 17534.3 17 + 195.1164 52681.1 53 + 197.0964 8546.2 8 + 197.1322 52625.5 53 + 199.1113 26122 26 + 199.1476 60567.5 61 + 201.1268 37625.7 38 + 203.1429 17802.2 18 + 207.1164 45165.4 45 + 208.1245 7687.2 7 + 209.1319 28852.1 29 + 211.1116 18151.2 18 + 211.1479 102329.9 103 + 213.1266 29132.1 29 + 213.1634 158943.9 160 + 215.1425 15258.5 15 + 221.132 76995.8 77 + 222.1397 12306.4 12 + 223.1478 119439.6 120 + 225.1269 25250.1 25 + 225.1627 11115.6 11 + 227.1431 13983.5 14 + 229.1584 26471.1 26 + 231.1739 531211.4 537 + 233.1326 5535.9 5 + 235.1477 51169.8 51 + 237.1632 37183.9 37 + 239.1427 23441.9 23 + 239.179 46396.1 46 + 241.1585 26413.3 26 + 248.1548 9521.6 9 + 253.1584 48299 48 + 253.1953 14710.3 14 + 255.1736 11806.2 11 + 257.1894 17442.8 17 + 263.179 103201.8 104 + 266.1665 6771.1 6 + 281.1895 217924.2 220 + 299.2 986812.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA022013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA022013D9F1PH.txt new file mode 100644 index 00000000000..2ea412738c1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA022013D9F1PH.txt @@ -0,0 +1,277 @@ +ACCESSION: MSBNK-UFZ-WANA022013D9F1PH +RECORD_TITLE: Norethindrone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Norethindrone +CH$NAME: (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H26O2 +CH$EXACT_MASS: 298.193280072 +CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C +CH$IUPAC: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 +CH$LINK: CAS 68-22-4 +CH$LINK: CHEBI 7627 +CH$LINK: KEGG C05028 +CH$LINK: LIPIDMAPS LMST02030097 +CH$LINK: PUBCHEM CID:6230 +CH$LINK: INCHIKEY VIKNJXKGJWUCNN-XGXHKTLJSA-N +CH$LINK: CHEMSPIDER 5994 +CH$LINK: COMPTOX DTXSID9023380 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.161 min +MS$FOCUSED_ION: BASE_PEAK 299.2009 +MS$FOCUSED_ION: PRECURSOR_M/Z 299.2006 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27607700 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a59-1920000000-4f7d8664636c83faa2d0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -4.07 + 69.0697 C5H9+ 1 69.0699 -1.96 + 79.054 C6H7+ 1 79.0542 -2.44 + 81.0332 C5H5O+ 1 81.0335 -3.08 + 81.0697 C6H9+ 1 81.0699 -2.53 + 83.049 C5H7O+ 1 83.0491 -2.24 + 91.0541 C7H7+ 1 91.0542 -1.89 + 93.0697 C7H9+ 1 93.0699 -1.87 + 95.0489 C6H7O+ 1 95.0491 -2.65 + 95.0854 C7H11+ 1 95.0855 -1.78 + 97.0646 C6H9O+ 1 97.0648 -2 + 105.0697 C8H9+ 1 105.0699 -1.88 + 107.049 C7H7O+ 1 107.0491 -1.7 + 107.0853 C8H11+ 1 107.0855 -1.85 + 109.0646 C7H9O+ 1 109.0648 -1.96 + 109.1009 C8H13+ 1 109.1012 -2.18 + 111.0802 C7H11O+ 1 111.0804 -1.99 + 115.0544 C9H7+ 1 115.0542 1.44 + 117.0697 C9H9+ 1 117.0699 -1.84 + 119.0853 C9H11+ 1 119.0855 -1.87 + 121.0645 C8H9O+ 1 121.0648 -2.59 + 121.1009 C9H13+ 1 121.1012 -1.97 + 123.0802 C8H11O+ 1 123.0804 -1.94 + 123.1166 C9H15+ 1 123.1168 -1.45 + 128.0619 C10H8+ 1 128.0621 -0.82 + 129.0697 C10H9+ 1 129.0699 -1.76 + 130.0776 C10H10+ 1 130.0777 -0.57 + 131.0853 C10H11+ 1 131.0855 -1.95 + 133.0645 C9H9O+ 1 133.0648 -2.32 + 133.1009 C10H13+ 1 133.1012 -1.81 + 135.0802 C9H11O+ 1 135.0804 -1.83 + 135.1166 C10H15+ 1 135.1168 -1.9 + 137.0957 C9H13O+ 1 137.0961 -2.59 + 141.0698 C11H9+ 1 141.0699 -0.35 + 142.0776 C11H10+ 1 142.0777 -0.56 + 143.0853 C11H11+ 1 143.0855 -1.84 + 144.0929 C11H12+ 1 144.0934 -3.42 + 145.1009 C11H13+ 1 145.1012 -1.71 + 147.0802 C10H11O+ 1 147.0804 -1.95 + 147.1165 C11H15+ 1 147.1168 -2.32 + 149.0958 C10H13O+ 1 149.0961 -2.13 + 149.1323 C11H17+ 1 149.1325 -1.37 + 155.0853 C12H11+ 1 155.0855 -1.76 + 156.093 C12H12+ 1 156.0934 -1.95 + 157.0645 C11H9O+ 1 157.0648 -2.09 + 157.101 C12H13+ 1 157.1012 -1.37 + 158.1086 C12H14+ 1 158.109 -2.62 + 159.0802 C11H11O+ 1 159.0804 -1.69 + 159.1165 C12H15+ 1 159.1168 -1.94 + 161.0958 C11H13O+ 1 161.0961 -1.68 + 161.1322 C12H17+ 1 161.1325 -1.64 + 163.1114 C11H15O+ 1 163.1117 -2.14 + 166.077 C13H10+ 1 166.0777 -4.1 + 167.0855 C13H11+ 1 167.0855 0.03 + 169.1009 C13H13+ 1 169.1012 -1.68 + 170.1085 C13H14+ 1 170.109 -2.74 + 171.1165 C13H15+ 1 171.1168 -1.65 + 172.1242 C13H16+ 1 172.1247 -2.69 + 173.0959 C12H13O+ 1 173.0961 -1.04 + 173.1323 C13H17+ 1 173.1325 -1.26 + 175.1115 C12H15O+ 1 175.1117 -1.36 + 177.1276 C12H17O+ 1 177.1274 1 + 179.0848 C14H11+ 1 179.0855 -3.83 + 180.0934 C14H12+ 1 180.0934 0.52 + 181.101 C14H13+ 1 181.1012 -0.91 + 182.109 C14H14+ 1 182.109 0.2 + 183.1165 C14H15+ 1 183.1168 -1.63 + 185.0959 C13H13O+ 1 185.0961 -1.13 + 185.1322 C14H17+ 1 185.1325 -1.42 + 187.1113 C13H15O+ 1 187.1117 -2.23 + 187.1478 C14H19+ 1 187.1481 -1.63 + 188.1188 C13H16O+ 1 188.1196 -4.24 + 189.1272 C13H17O+ 1 189.1274 -1.06 + 192.0935 C15H12+ 1 192.0934 0.77 + 193.1009 C15H13+ 1 193.1012 -1.68 + 194.1091 C15H14+ 1 194.109 0.39 + 195.1164 C15H15+ 1 195.1168 -2.18 + 197.0954 C14H13O+ 1 197.0961 -3.49 + 197.1321 C15H17+ 1 197.1325 -1.67 + 199.1117 C14H15O+ 1 199.1117 -0.37 + 199.1477 C15H19+ 1 199.1481 -2.25 + 201.1271 C14H17O+ 1 201.1274 -1.63 + 201.1637 C15H21+ 1 201.1638 -0.31 + 203.1426 C14H19O+ 1 203.143 -2.11 + 206.1088 C16H14+ 1 206.109 -1.21 + 207.1167 C16H15+ 1 207.1168 -0.82 + 208.1245 C16H16+ 1 208.1247 -0.51 + 209.1323 C16H17+ 1 209.1325 -0.71 + 211.1114 C15H15O+ 1 211.1117 -1.58 + 211.1479 C16H19+ 1 211.1481 -1.19 + 213.1272 C15H17O+ 1 213.1274 -0.97 + 213.1635 C16H21+ 1 213.1638 -1.37 + 215.1423 C15H19O+ 1 215.143 -3.5 + 219.1164 C17H15+ 1 219.1168 -1.91 + 221.1322 C17H17+ 1 221.1325 -1.39 + 222.1409 C17H18+ 1 222.1403 2.54 + 223.1477 C17H19+ 1 223.1481 -1.77 + 225.1273 C16H17O+ 1 225.1274 -0.41 + 225.1633 C17H21+ 1 225.1638 -2.21 + 227.1426 C16H19O+ 1 227.143 -1.87 + 229.158 C16H21O+ 1 229.1587 -3.1 + 231.1739 C16H23O+ 1 231.1743 -1.74 + 234.1394 C18H18+ 1 234.1403 -4.02 + 235.1475 C18H19+ 1 235.1481 -2.76 + 237.163 C18H21+ 1 237.1638 -3.37 + 239.1426 C17H19O+ 1 239.143 -1.82 + 239.1788 C18H23+ 1 239.1794 -2.75 + 241.158 C17H21O+ 1 241.1587 -2.73 + 248.1559 C19H20+ 1 248.156 -0.18 + 252.1511 C18H20O+ 1 252.1509 1.03 + 253.1577 C18H21O+ 1 253.1587 -3.72 + 263.179 C20H23+ 1 263.1794 -1.58 + 266.1665 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Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Norethindrone +CH$NAME: (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H26O2 +CH$EXACT_MASS: 298.193280072 +CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#C +CH$IUPAC: InChI=1S/C20H26O2/c1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h1,12,15-18,22H,4-11H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1 +CH$LINK: CAS 68-22-4 +CH$LINK: CHEBI 7627 +CH$LINK: KEGG C05028 +CH$LINK: LIPIDMAPS LMST02030097 +CH$LINK: PUBCHEM CID:6230 +CH$LINK: INCHIKEY VIKNJXKGJWUCNN-XGXHKTLJSA-N +CH$LINK: CHEMSPIDER 5994 +CH$LINK: COMPTOX DTXSID9023380 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.161 min +MS$FOCUSED_ION: BASE_PEAK 299.2009 +MS$FOCUSED_ION: PRECURSOR_M/Z 299.2006 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27607700 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-2900000000-821f6cc7ed044445b1d0 +PK$ANNOTATION: m/z tentative_formula 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6804.1 25 + 199.1111 2118.2 7 + 199.1481 4439.2 16 + 201.1281 3263.8 12 + 207.1164 5303.8 19 + 208.1247 2711.2 9 + 209.132 4762.2 17 + 211.1478 10521.5 38 + 213.1635 21540.5 79 + 221.1324 4488.1 16 + 223.1475 6158.2 22 + 225.1268 3495.8 12 + 231.1739 31698 116 + 235.1476 3851.4 14 + 237.1635 2693.4 9 + 263.1798 2494.6 9 + 281.1906 3543.7 13 + 299.2005 3382.5 12 +// diff --git a/UFZ/MSBNK-UFZ-WANA022101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA022101AD6CPH.txt new file mode 100644 index 00000000000..463c1f478c9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA022101AD6CPH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA022101AD6CPH +RECORD_TITLE: Progesterone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Progesterone +CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H30O2 +CH$EXACT_MASS: 314.2245802 +CH$SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 +CH$LINK: CAS 57-83-0 +CH$LINK: CHEBI 17026 +CH$LINK: KEGG D00066 +CH$LINK: LIPIDMAPS LMST02030159 +CH$LINK: PUBCHEM CID:5994 +CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: CHEMSPIDER 5773 +CH$LINK: COMPTOX DTXSID3022370 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.363 min +MS$FOCUSED_ION: BASE_PEAK 315.2316 +MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25864140 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0009000000-ed1084fd5f85e7c627dc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0646 C6H9O+ 1 97.0648 -2.2 + 297.2202 C21H29O+ 1 297.2213 -3.81 + 315.2307 C21H31O2+ 1 315.2319 -3.77 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 97.0646 10616.6 3 + 297.2202 22232.5 6 + 315.2307 3210395 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA022103B085PH.txt b/UFZ/MSBNK-UFZ-WANA022103B085PH.txt new file mode 100644 index 00000000000..c4b6d2e40e9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA022103B085PH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA022103B085PH +RECORD_TITLE: Progesterone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Progesterone +CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H30O2 +CH$EXACT_MASS: 314.2245802 +CH$SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 +CH$LINK: CAS 57-83-0 +CH$LINK: CHEBI 17026 +CH$LINK: KEGG D00066 +CH$LINK: LIPIDMAPS LMST02030159 +CH$LINK: PUBCHEM CID:5994 +CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: CHEMSPIDER 5773 +CH$LINK: COMPTOX DTXSID3022370 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.363 min +MS$FOCUSED_ION: BASE_PEAK 315.2316 +MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25864140 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0009000000-60b8cb966f7f011bed20 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0644 C6H9O+ 1 97.0648 -3.61 + 109.0644 C7H9O+ 1 109.0648 -3.7 + 123.08 C8H11O+ 1 123.0804 -3.3 + 201.1267 C14H17O+ 1 201.1274 -3.28 + 233.1899 C16H25O+ 1 233.19 -0.45 + 241.1591 C17H21O+ 1 241.1587 1.67 + 273.2211 C19H29O+ 1 273.2213 -0.63 + 279.2099 C21H27+ 1 279.2107 -3.04 + 297.2203 C21H29O+ 1 297.2213 -3.19 + 315.2307 C21H31O2+ 1 315.2319 -3.67 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 97.0644 189349.8 70 + 109.0644 85813.6 32 + 123.08 7879.1 2 + 201.1267 3498.3 1 + 233.1899 7440.4 2 + 241.1591 5860.9 2 + 273.2211 7704 2 + 279.2099 12944.1 4 + 297.2203 71427.7 26 + 315.2307 2670115 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA022105070APH.txt b/UFZ/MSBNK-UFZ-WANA022105070APH.txt new file mode 100644 index 00000000000..7a5166325da --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA022105070APH.txt @@ -0,0 +1,167 @@ +ACCESSION: MSBNK-UFZ-WANA022105070APH +RECORD_TITLE: Progesterone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Progesterone +CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H30O2 +CH$EXACT_MASS: 314.2245802 +CH$SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 +CH$LINK: CAS 57-83-0 +CH$LINK: CHEBI 17026 +CH$LINK: KEGG D00066 +CH$LINK: LIPIDMAPS LMST02030159 +CH$LINK: PUBCHEM CID:5994 +CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: CHEMSPIDER 5773 +CH$LINK: COMPTOX DTXSID3022370 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.363 min +MS$FOCUSED_ION: BASE_PEAK 315.2316 +MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25864140 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014j-6539000000-04b01bb41b2bf4d39daf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0697 C6H9+ 1 81.0699 -2.78 + 85.0645 C5H9O+ 1 85.0648 -3.84 + 93.0699 C7H9+ 1 93.0699 -0.06 + 95.0851 C7H11+ 1 95.0855 -4.2 + 97.0645 C6H9O+ 1 97.0648 -3.22 + 105.0697 C8H9+ 1 105.0699 -1.9 + 107.0853 C8H11+ 1 107.0855 -2.5 + 109.0644 C7H9O+ 1 109.0648 -3.42 + 119.0852 C9H11+ 1 119.0855 -2.8 + 121.1008 C9H13+ 1 121.1012 -2.93 + 123.0801 C8H11O+ 1 123.0804 -3.05 + 123.1167 C9H15+ 1 123.1168 -0.77 + 131.0853 C10H11+ 1 131.0855 -1.37 + 133.1009 C10H13+ 1 133.1012 -1.93 + 135.1165 C10H15+ 1 135.1168 -2.7 + 137.0956 C9H13O+ 1 137.0961 -3.5 + 145.1007 C11H13+ 1 145.1012 -3.28 + 147.1164 C11H15+ 1 147.1168 -3.05 + 149.0959 C10H13O+ 1 149.0961 -1.03 + 159.1163 C12H15+ 1 159.1168 -3.29 + 161.132 C12H17+ 1 161.1325 -2.68 + 163.1111 C11H15O+ 1 163.1117 -3.99 + 171.1162 C13H15+ 1 171.1168 -3.52 + 173.1322 C13H17+ 1 173.1325 -1.79 + 175.1484 C13H19+ 1 175.1481 1.82 + 177.1269 C12H17O+ 1 177.1274 -2.7 + 183.1162 C14H15+ 1 183.1168 -3.38 + 187.1111 C13H15O+ 1 187.1117 -3.63 + 187.1473 C14H19+ 1 187.1481 -4.49 + 189.1269 C13H17O+ 1 189.1274 -2.77 + 189.1636 C14H21+ 1 189.1638 -0.8 + 191.1423 C13H19O+ 1 191.143 -4 + 197.1316 C15H17+ 1 197.1325 -4.43 + 199.1474 C15H19+ 1 199.1481 -3.45 + 201.1633 C15H21+ 1 201.1638 -2.57 + 203.1425 C14H19O+ 1 203.143 -2.62 + 205.1577 C14H21O+ 1 205.1587 -4.73 + 207.1746 C14H23O+ 1 207.1743 1.32 + 209.1317 C16H17+ 1 209.1325 -3.68 + 213.163 C16H21+ 1 213.1638 -3.78 + 215.1424 C15H19O+ 1 215.143 -2.84 + 215.1789 C16H23+ 1 215.1794 -2.25 + 223.1474 C17H19+ 1 223.1481 -3.24 + 227.1786 C17H23+ 1 227.1794 -3.63 + 231.1733 C16H23O+ 1 231.1743 -4.42 + 233.1893 C16H25O+ 1 233.19 -3 + 237.1633 C18H21+ 1 237.1638 -2.15 + 239.1787 C18H23+ 1 239.1794 -2.95 + 241.1581 C17H21O+ 1 241.1587 -2.63 + 245.1896 C17H25O+ 1 245.19 -1.76 + 253.1941 C19H25+ 1 253.1951 -3.68 + 255.1731 C18H23O+ 1 255.1743 -4.98 + 255.2098 C19H27+ 1 255.2107 -3.58 + 257.1892 C18H25O+ 1 257.19 -3.14 + 269.2253 C20H29+ 1 269.2264 -3.86 + 271.2054 C19H27O+ 1 271.2056 -0.75 + 273.2205 C19H29O+ 1 273.2213 -2.86 + 279.2099 C21H27+ 1 279.2107 -2.82 + 297.2204 C21H29O+ 1 297.2213 -2.99 + 315.2309 C21H31O2+ 1 315.2319 -3.18 +PK$NUM_PEAK: 60 +PK$PEAK: m/z int. rel.int. + 81.0697 4594.2 4 + 85.0645 22046 22 + 93.0699 3062.6 3 + 95.0851 6329.8 6 + 97.0645 624452.4 642 + 105.0697 2580 2 + 107.0853 6448.5 6 + 109.0644 375698.8 386 + 119.0852 6836.6 7 + 121.1008 10685 10 + 123.0801 40591.7 41 + 123.1167 2300.6 2 + 131.0853 5611 5 + 133.1009 5829.3 5 + 135.1165 6005.2 6 + 137.0956 10566.5 10 + 145.1007 10743.2 11 + 147.1164 12222.4 12 + 149.0959 2465.6 2 + 159.1163 12149.2 12 + 161.132 5743.6 5 + 163.1111 9734.1 10 + 171.1162 9309.8 9 + 173.1322 12660.8 13 + 175.1484 4670.9 4 + 177.1269 16610.8 17 + 183.1162 4408.1 4 + 187.1111 5049.6 5 + 187.1473 4330.7 4 + 189.1269 9475.5 9 + 189.1636 6956.9 7 + 191.1423 6177.2 6 + 197.1316 3079.1 3 + 199.1474 4471.7 4 + 201.1633 12519.6 12 + 203.1425 3372.1 3 + 205.1577 3347.5 3 + 207.1746 2532.7 2 + 209.1317 4346.2 4 + 213.163 9425.4 9 + 215.1424 7349.9 7 + 215.1789 18681.8 19 + 223.1474 6830.5 7 + 227.1786 10275.2 10 + 231.1733 3298.3 3 + 233.1893 10583.2 10 + 237.1633 3200.7 3 + 239.1787 17338.6 17 + 241.1581 10222.4 10 + 245.1896 11119.4 11 + 253.1941 12925 13 + 255.1731 4590.1 4 + 255.2098 32209.9 33 + 257.1892 6488.3 6 + 269.2253 2770.7 2 + 271.2054 5022.9 5 + 273.2205 22207.8 22 + 279.2099 38298.5 39 + 297.2204 152420.3 156 + 315.2309 970781.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA022111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA022111C9CFPH.txt new file mode 100644 index 00000000000..c5b295370e0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA022111C9CFPH.txt @@ -0,0 +1,205 @@ +ACCESSION: MSBNK-UFZ-WANA022111C9CFPH +RECORD_TITLE: Progesterone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Progesterone +CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H30O2 +CH$EXACT_MASS: 314.2245802 +CH$SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 +CH$LINK: CAS 57-83-0 +CH$LINK: CHEBI 17026 +CH$LINK: KEGG D00066 +CH$LINK: LIPIDMAPS LMST02030159 +CH$LINK: PUBCHEM CID:5994 +CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: CHEMSPIDER 5773 +CH$LINK: COMPTOX DTXSID3022370 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.394 min +MS$FOCUSED_ION: BASE_PEAK 315.232 +MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18422266 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052b-7921000000-0827b9905359809deac1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0698 C5H9+ 1 69.0699 -0.41 + 79.0541 C6H7+ 1 79.0542 -1.28 + 81.0697 C6H9+ 1 81.0699 -2.34 + 83.049 C5H7O+ 1 83.0491 -2.24 + 85.0646 C5H9O+ 1 85.0648 -1.72 + 91.0541 C7H7+ 1 91.0542 -1.31 + 93.0698 C7H9+ 1 93.0699 -0.48 + 95.0854 C7H11+ 1 95.0855 -0.82 + 97.0646 C6H9O+ 1 97.0648 -1.61 + 105.0697 C8H9+ 1 105.0699 -1.22 + 107.0854 C8H11+ 1 107.0855 -1.64 + 109.0646 C7H9O+ 1 109.0648 -1.96 + 119.0853 C9H11+ 1 119.0855 -1.55 + 121.0648 C8H9O+ 1 121.0648 -0.19 + 121.101 C9H13+ 1 121.1012 -1.59 + 123.0802 C8H11O+ 1 123.0804 -1.94 + 123.1165 C9H15+ 1 123.1168 -2.56 + 131.0853 C10H11+ 1 131.0855 -1.84 + 133.1009 C10H13+ 1 133.1012 -1.81 + 135.08 C9H11O+ 1 135.0804 -2.96 + 135.1167 C10H15+ 1 135.1168 -0.65 + 137.0959 C9H13O+ 1 137.0961 -1.59 + 143.0856 C11H11+ 1 143.0855 0.19 + 145.1009 C11H13+ 1 145.1012 -2.24 + 147.1166 C11H15+ 1 147.1168 -1.69 + 149.0958 C10H13O+ 1 149.0961 -1.72 + 149.1324 C11H17+ 1 149.1325 -0.65 + 151.1114 C10H15O+ 1 151.1117 -2.01 + 157.1011 C12H13+ 1 157.1012 -0.78 + 159.1166 C12H15+ 1 159.1168 -1.46 + 161.1322 C12H17+ 1 161.1325 -1.55 + 163.1116 C11H15O+ 1 163.1117 -1.01 + 163.1479 C12H19+ 1 163.1481 -1.54 + 165.1272 C11H17O+ 1 165.1274 -1.1 + 169.1013 C13H13+ 1 169.1012 0.58 + 171.1167 C13H15+ 1 171.1168 -0.93 + 173.1323 C13H17+ 1 173.1325 -1 + 175.1115 C12H15O+ 1 175.1117 -1.27 + 175.1477 C13H19+ 1 175.1481 -2.28 + 177.1271 C12H17O+ 1 177.1274 -1.68 + 183.1165 C14H15+ 1 183.1168 -1.63 + 185.132 C14H17+ 1 185.1325 -2.41 + 187.1114 C13H15O+ 1 187.1117 -1.66 + 187.1479 C14H19+ 1 187.1481 -1.14 + 189.1271 C13H17O+ 1 189.1274 -1.38 + 189.1634 C14H21+ 1 189.1638 -1.99 + 191.1429 C13H19O+ 1 191.143 -0.78 + 197.1318 C15H17+ 1 197.1325 -3.61 + 199.1479 C15H19+ 1 199.1481 -1.33 + 201.1634 C15H21+ 1 201.1638 -2.05 + 203.1429 C14H19O+ 1 203.143 -0.61 + 205.1594 C14H21O+ 1 205.1587 3.21 + 209.1323 C16H17+ 1 209.1325 -0.86 + 211.1478 C16H19+ 1 211.1481 -1.62 + 213.1635 C16H21+ 1 213.1638 -1.16 + 215.1428 C15H19O+ 1 215.143 -1.3 + 215.179 C16H23+ 1 215.1794 -2.05 + 219.1738 C15H23O+ 1 219.1743 -2.42 + 223.1479 C17H19+ 1 223.1481 -1.09 + 227.1426 C16H19O+ 1 227.143 -2 + 227.1793 C17H23+ 1 227.1794 -0.77 + 229.1584 C16H21O+ 1 229.1587 -1.24 + 231.1735 C16H23O+ 1 231.1743 -3.65 + 233.1896 C16H25O+ 1 233.19 -1.71 + 237.1635 C18H21+ 1 237.1638 -1.24 + 239.1789 C18H23+ 1 239.1794 -2.04 + 241.1582 C17H21O+ 1 241.1587 -1.85 + 245.1902 C17H25O+ 1 245.19 0.89 + 251.1787 C19H23+ 1 251.1794 -2.77 + 253.1948 C19H25+ 1 253.1951 -1.23 + 255.1748 C18H23O+ 1 255.1743 1.82 + 255.2105 C19H27+ 1 255.2107 -0.84 + 257.1899 C18H25O+ 1 257.19 -0.31 + 269.2263 C20H29+ 1 269.2264 -0.14 + 271.2058 C19H27O+ 1 271.2056 0.47 + 273.2212 C19H29O+ 1 273.2213 -0.42 + 279.2105 C21H27+ 1 279.2107 -0.96 + 297.2208 C21H29O+ 1 297.2213 -1.62 + 315.2313 C21H31O2+ 1 315.2319 -1.74 +PK$NUM_PEAK: 79 +PK$PEAK: m/z int. rel.int. + 69.0698 3653.8 2 + 79.0541 8516.4 6 + 81.0697 23170.8 18 + 83.049 44172.5 34 + 85.0646 41246.5 32 + 91.0541 3614.2 2 + 93.0698 12893.8 10 + 95.0854 27979.4 21 + 97.0646 1280508.5 999 + 105.0697 12540.2 9 + 107.0854 21229 16 + 109.0646 996709.4 777 + 119.0853 26033.9 20 + 121.0648 7160.9 5 + 121.101 33814.4 26 + 123.0802 98632.1 76 + 123.1165 7165.5 5 + 131.0853 13779.7 10 + 133.1009 25569 19 + 135.08 3326 2 + 135.1167 17345.7 13 + 137.0959 23473.3 18 + 143.0856 4522.6 3 + 145.1009 30203.2 23 + 147.1166 40274.9 31 + 149.0958 8433.2 6 + 149.1324 13286 10 + 151.1114 10546.4 8 + 157.1011 11918.6 9 + 159.1166 37863.3 29 + 161.1322 21074.7 16 + 163.1116 28418.5 22 + 163.1479 8701.6 6 + 165.1272 5138.9 4 + 169.1013 3645.7 2 + 171.1167 22655.2 17 + 173.1323 40729.1 31 + 175.1115 6894.8 5 + 175.1477 14478.5 11 + 177.1271 43225.4 33 + 183.1165 8889.6 6 + 185.132 14117.1 11 + 187.1114 5721.5 4 + 187.1479 19157.3 14 + 189.1271 20188.9 15 + 189.1634 9501.9 7 + 191.1429 18763.9 14 + 197.1318 7307.4 5 + 199.1479 11729.2 9 + 201.1634 29981.2 23 + 203.1429 4765.4 3 + 205.1594 5187.9 4 + 209.1323 6135 4 + 211.1478 5619.3 4 + 213.1635 18977.7 14 + 215.1428 13846 10 + 215.179 24907.3 19 + 219.1738 9010.3 7 + 223.1479 12089.3 9 + 227.1426 5065.1 3 + 227.1793 16668.4 13 + 229.1584 13489.4 10 + 231.1735 6572 5 + 233.1896 8727.2 6 + 237.1635 5395.5 4 + 239.1789 31653.3 24 + 241.1582 14312.4 11 + 245.1902 11824.3 9 + 251.1787 5297.3 4 + 253.1948 18159.3 14 + 255.1748 7695.1 6 + 255.2105 52704.5 41 + 257.1899 11369.2 8 + 269.2263 2743.7 2 + 271.2058 4624.1 3 + 273.2212 26476.6 20 + 279.2105 54419.6 42 + 297.2208 137692.3 107 + 315.2313 294005.7 229 +// diff --git a/UFZ/MSBNK-UFZ-WANA022113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA022113D9F1PH.txt new file mode 100644 index 00000000000..eeb151e3e8d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA022113D9F1PH.txt @@ -0,0 +1,199 @@ +ACCESSION: MSBNK-UFZ-WANA022113D9F1PH +RECORD_TITLE: Progesterone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Progesterone +CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H30O2 +CH$EXACT_MASS: 314.2245802 +CH$SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 +CH$LINK: CAS 57-83-0 +CH$LINK: CHEBI 17026 +CH$LINK: KEGG D00066 +CH$LINK: LIPIDMAPS LMST02030159 +CH$LINK: PUBCHEM CID:5994 +CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: CHEMSPIDER 5773 +CH$LINK: COMPTOX DTXSID3022370 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.394 min +MS$FOCUSED_ION: BASE_PEAK 315.232 +MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18422266 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052b-6910000000-4114d995bb7124f345c4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -3.95 + 69.0696 C5H9+ 1 69.0699 -3.94 + 79.054 C6H7+ 1 79.0542 -3.21 + 81.0696 C6H9+ 1 81.0699 -2.9 + 83.0489 C5H7O+ 1 83.0491 -2.88 + 85.0646 C5H9O+ 1 85.0648 -2.8 + 91.0542 C7H7+ 1 91.0542 -0.05 + 93.0697 C7H9+ 1 93.0699 -2.2 + 95.0853 C7H11+ 1 95.0855 -2.18 + 97.0646 C6H9O+ 1 97.0648 -2.39 + 105.0696 C8H9+ 1 105.0699 -2.17 + 107.0853 C8H11+ 1 107.0855 -2 + 109.0645 C7H9O+ 1 109.0648 -2.73 + 111.08 C7H11O+ 1 111.0804 -3.91 + 117.0698 C9H9+ 1 117.0699 -1.06 + 119.0852 C9H11+ 1 119.0855 -3.02 + 121.0644 C8H9O+ 1 121.0648 -2.9 + 121.1008 C9H13+ 1 121.1012 -2.79 + 123.0801 C8H11O+ 1 123.0804 -2.74 + 131.0853 C10H11+ 1 131.0855 -2.07 + 133.1009 C10H13+ 1 133.1012 -2.38 + 135.0802 C9H11O+ 1 135.0804 -1.72 + 135.1165 C10H15+ 1 135.1168 -2.23 + 137.0957 C9H13O+ 1 137.0961 -2.93 + 137.1318 C10H17+ 1 137.1325 -4.88 + 143.0852 C11H11+ 1 143.0855 -2.16 + 145.1009 C11H13+ 1 145.1012 -2.13 + 147.1165 C11H15+ 1 147.1168 -2.32 + 149.0958 C10H13O+ 1 149.0961 -1.82 + 149.1321 C11H17+ 1 149.1325 -2.7 + 151.1114 C10H15O+ 1 151.1117 -2.01 + 157.1008 C12H13+ 1 157.1012 -2.53 + 159.1164 C12H15+ 1 159.1168 -2.51 + 161.132 C12H17+ 1 161.1325 -2.68 + 163.1113 C11H15O+ 1 163.1117 -2.51 + 163.1477 C12H19+ 1 163.1481 -2.56 + 165.1272 C11H17O+ 1 165.1274 -1.1 + 169.1016 C13H13+ 1 169.1012 2.3 + 171.1166 C13H15+ 1 171.1168 -1.47 + 173.1322 C13H17+ 1 173.1325 -1.88 + 175.1112 C12H15O+ 1 175.1117 -3.19 + 175.1476 C13H19+ 1 175.1481 -3.15 + 177.127 C12H17O+ 1 177.1274 -2.45 + 179.1422 C12H19O+ 1 179.143 -4.79 + 183.1162 C14H15+ 1 183.1168 -3.63 + 185.132 C14H17+ 1 185.1325 -2.74 + 187.1116 C13H15O+ 1 187.1117 -0.69 + 187.1479 C14H19+ 1 187.1481 -1.38 + 189.1271 C13H17O+ 1 189.1274 -1.46 + 189.1634 C14H21+ 1 189.1638 -1.91 + 191.1427 C13H19O+ 1 191.143 -1.82 + 197.132 C15H17+ 1 197.1325 -2.45 + 199.1475 C15H19+ 1 199.1481 -3.17 + 201.1631 C15H21+ 1 201.1638 -3.49 + 203.1427 C14H19O+ 1 203.143 -1.51 + 209.1318 C16H17+ 1 209.1325 -3.19 + 211.1472 C16H19+ 1 211.1481 -4.59 + 213.1633 C16H21+ 1 213.1638 -2.23 + 215.1427 C15H19O+ 1 215.143 -1.72 + 215.1791 C16H23+ 1 215.1794 -1.48 + 223.1476 C17H19+ 1 223.1481 -2.18 + 227.1434 C16H19O+ 1 227.143 1.49 + 227.1789 C17H23+ 1 227.1794 -2.11 + 233.1905 C16H25O+ 1 233.19 2.35 + 237.1633 C18H21+ 1 237.1638 -1.95 + 239.1788 C18H23+ 1 239.1794 -2.49 + 245.1896 C17H25O+ 1 245.19 -1.72 + 251.1798 C19H23+ 1 251.1794 1.36 + 253.1945 C19H25+ 1 253.1951 -2.13 + 255.1734 C18H23O+ 1 255.1743 -3.8 + 255.2103 C19H27+ 1 255.2107 -1.74 + 257.1891 C18H25O+ 1 257.19 -3.52 + 273.2209 C19H29O+ 1 273.2213 -1.42 + 279.2102 C21H27+ 1 279.2107 -2.05 + 297.2207 C21H29O+ 1 297.2213 -2.14 + 315.2309 C21H31O2+ 1 315.2319 -2.9 +PK$NUM_PEAK: 76 +PK$PEAK: m/z int. rel.int. + 67.054 4052.9 6 + 69.0696 1904.3 2 + 79.054 7839.5 12 + 81.0696 18773.2 29 + 83.0489 24039.7 37 + 85.0646 21605.3 33 + 91.0542 2610.7 4 + 93.0697 13775.5 21 + 95.0853 29160.8 45 + 97.0646 643124.5 999 + 105.0696 11073.8 17 + 107.0853 19563.7 30 + 109.0645 590452 917 + 111.08 2046.6 3 + 117.0698 2376.2 3 + 119.0852 16834.8 26 + 121.0644 5299.8 8 + 121.1008 20099.2 31 + 123.0801 70650.3 109 + 131.0853 11909.2 18 + 133.1009 20959.9 32 + 135.0802 2903.5 4 + 135.1165 9936 15 + 137.0957 14546.2 22 + 137.1318 1834.7 2 + 143.0852 3128.9 4 + 145.1009 21905.2 34 + 147.1165 23746.2 36 + 149.0958 4367 6 + 149.1321 8693.3 13 + 151.1114 4010.6 6 + 157.1008 7160.2 11 + 159.1164 25889.1 40 + 161.132 14713.2 22 + 163.1113 16552.4 25 + 163.1477 4339.7 6 + 165.1272 1689.2 2 + 169.1016 1781.6 2 + 171.1166 13048.7 20 + 173.1322 23631 36 + 175.1112 3228.4 5 + 175.1476 7286.6 11 + 177.127 16717.4 25 + 179.1422 1373.2 2 + 183.1162 5008.9 7 + 185.132 8833.9 13 + 187.1116 2431.1 3 + 187.1479 10873.7 16 + 189.1271 7913.2 12 + 189.1634 4648.8 7 + 191.1427 5182.6 8 + 197.132 5544.9 8 + 199.1475 8626.9 13 + 201.1631 9006.9 13 + 203.1427 1648 2 + 209.1318 2156.4 3 + 211.1472 3535.2 5 + 213.1633 9409.9 14 + 215.1427 3176 4 + 215.1791 9757.5 15 + 223.1476 5441 8 + 227.1434 2183.1 3 + 227.1789 5662.8 8 + 233.1905 1520.3 2 + 237.1633 1903.2 2 + 239.1788 11677.2 18 + 245.1896 2948.9 4 + 251.1798 1327.6 2 + 253.1945 5758.3 8 + 255.1734 2434.8 3 + 255.2103 15610 24 + 257.1891 3566.5 5 + 273.2209 5023.2 7 + 279.2102 11277.6 17 + 297.2207 20283.6 31 + 315.2309 15782.6 24 +// diff --git a/UFZ/MSBNK-UFZ-WANA0221155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0221155BE0PH.txt new file mode 100644 index 00000000000..4d6d3c9f382 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0221155BE0PH.txt @@ -0,0 +1,173 @@ +ACCESSION: MSBNK-UFZ-WANA0221155BE0PH +RECORD_TITLE: Progesterone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Progesterone +CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H30O2 +CH$EXACT_MASS: 314.2245802 +CH$SMILES: CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C +CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 +CH$LINK: CAS 57-83-0 +CH$LINK: CHEBI 17026 +CH$LINK: KEGG D00066 +CH$LINK: LIPIDMAPS LMST02030159 +CH$LINK: PUBCHEM CID:5994 +CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: CHEMSPIDER 5773 +CH$LINK: COMPTOX DTXSID3022370 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.394 min +MS$FOCUSED_ION: BASE_PEAK 315.232 +MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18422266 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4j-6900000000-b00ddb4b18f67905985d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -3.95 + 69.0697 C5H9+ 1 69.0699 -2.84 + 79.0541 C6H7+ 1 79.0542 -1.57 + 81.0697 C6H9+ 1 81.0699 -1.87 + 83.049 C5H7O+ 1 83.0491 -1.87 + 85.0646 C5H9O+ 1 85.0648 -1.81 + 91.0541 C7H7+ 1 91.0542 -1.64 + 93.0698 C7H9+ 1 93.0699 -0.89 + 95.0854 C7H11+ 1 95.0855 -0.98 + 97.0647 C6H9O+ 1 97.0648 -1.29 + 105.0697 C8H9+ 1 105.0699 -1.3 + 107.049 C7H7O+ 1 107.0491 -1.49 + 107.0854 C8H11+ 1 107.0855 -0.93 + 109.0646 C7H9O+ 1 109.0648 -1.68 + 111.0802 C7H11O+ 1 111.0804 -2.61 + 117.0699 C9H9+ 1 117.0699 0.05 + 119.0853 C9H11+ 1 119.0855 -1.74 + 121.0647 C8H9O+ 1 121.0648 -1.14 + 121.101 C9H13+ 1 121.1012 -1.84 + 123.0802 C8H11O+ 1 123.0804 -1.75 + 131.0854 C10H11+ 1 131.0855 -1.26 + 133.101 C10H13+ 1 133.1012 -1.46 + 135.1167 C10H15+ 1 135.1168 -0.88 + 137.0959 C9H13O+ 1 137.0961 -1.03 + 137.1318 C10H17+ 1 137.1325 -4.66 + 143.0851 C11H11+ 1 143.0855 -3.23 + 145.101 C11H13+ 1 145.1012 -1.19 + 147.1166 C11H15+ 1 147.1168 -1.28 + 149.0959 C10H13O+ 1 149.0961 -1.21 + 149.1321 C11H17+ 1 149.1325 -2.7 + 151.1118 C10H15O+ 1 151.1117 0.31 + 157.101 C12H13+ 1 157.1012 -1.27 + 159.1166 C12H15+ 1 159.1168 -1.36 + 161.096 C11H13O+ 1 161.0961 -0.45 + 161.1322 C12H17+ 1 161.1325 -1.64 + 163.1116 C11H15O+ 1 163.1117 -1.01 + 163.1477 C12H19+ 1 163.1481 -2.84 + 169.1012 C13H13+ 1 169.1012 0.4 + 171.1165 C13H15+ 1 171.1168 -1.91 + 173.1323 C13H17+ 1 173.1325 -0.91 + 175.111 C12H15O+ 1 175.1117 -4.41 + 175.1476 C13H19+ 1 175.1481 -2.89 + 177.127 C12H17O+ 1 177.1274 -2.28 + 181.1012 C14H13+ 1 181.1012 0.19 + 183.1164 C14H15+ 1 183.1168 -2.13 + 185.1324 C14H17+ 1 185.1325 -0.52 + 187.1476 C14H19+ 1 187.1481 -2.93 + 189.127 C13H17O+ 1 189.1274 -2.11 + 189.1634 C14H21+ 1 189.1638 -2.23 + 197.1323 C15H17+ 1 197.1325 -0.67 + 199.1481 C15H19+ 1 199.1481 0.05 + 201.1637 C15H21+ 1 201.1638 -0.61 + 209.133 C16H17+ 1 209.1325 2.57 + 213.1635 C16H21+ 1 213.1638 -1.3 + 215.1799 C16H23+ 1 215.1794 2.07 + 223.1478 C17H19+ 1 223.1481 -1.43 + 227.1786 C17H23+ 1 227.1794 -3.59 + 237.164 C18H21+ 1 237.1638 0.82 + 239.1794 C18H23+ 1 239.1794 -0.19 + 253.1948 C19H25+ 1 253.1951 -1.29 + 255.211 C19H27+ 1 255.2107 0.95 + 279.2102 C21H27+ 1 279.2107 -1.83 + 297.2204 C21H29O+ 1 297.2213 -2.85 +PK$NUM_PEAK: 63 +PK$PEAK: m/z int. rel.int. + 67.054 4530.5 9 + 69.0697 2170.7 4 + 79.0541 10459.6 21 + 81.0697 18892.3 39 + 83.049 14687.2 30 + 85.0646 9401.8 19 + 91.0541 5148.3 10 + 93.0698 13147.8 27 + 95.0854 23627.9 49 + 97.0647 459440.9 956 + 105.0697 13117 27 + 107.049 1647.9 3 + 107.0854 14414.6 30 + 109.0646 479829.6 999 + 111.0802 3094.6 6 + 117.0699 2646.1 5 + 119.0853 15940.1 33 + 121.0647 5210.2 10 + 121.101 15793.5 32 + 123.0802 55198.6 114 + 131.0854 11869.2 24 + 133.101 14223.1 29 + 135.1167 6758.3 14 + 137.0959 7595.8 15 + 137.1318 1051.5 2 + 143.0851 4152.3 8 + 145.101 15541.8 32 + 147.1166 15757.7 32 + 149.0959 3677.2 7 + 149.1321 4555 9 + 151.1118 1203.7 2 + 157.101 6030.2 12 + 159.1166 16456.4 34 + 161.096 1989.4 4 + 161.1322 8976.7 18 + 163.1116 7716.5 16 + 163.1477 1535.7 3 + 169.1012 1771.9 3 + 171.1165 8184.4 17 + 173.1323 11921.3 24 + 175.111 1727.6 3 + 175.1476 4413.8 9 + 177.127 6250.1 13 + 181.1012 1062.6 2 + 183.1164 3056.1 6 + 185.1324 4632.5 9 + 187.1476 6148.6 12 + 189.127 2083.8 4 + 189.1634 1266.6 2 + 197.1323 1898.4 3 + 199.1481 3054.1 6 + 201.1637 3277.1 6 + 209.133 1234.7 2 + 213.1635 4950.9 10 + 215.1799 2673.2 5 + 223.1478 2345.3 4 + 227.1786 2339.4 4 + 237.164 1327.7 2 + 239.1794 3991.4 8 + 253.1948 1449.3 3 + 255.211 3118 6 + 279.2102 1702.5 3 + 297.2204 1775.3 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA022201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA022201AD6CPH.txt new file mode 100644 index 00000000000..0bd9598116d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA022201AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA022201AD6CPH +RECORD_TITLE: Norgestimate; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Norgestimate +CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H31NO3 +CH$EXACT_MASS: 369.230393852 +CH$SMILES: CC[C@]12CC[C@H]3[C@@H](CCC4=C\C(CC[C@H]34)=N\O)[C@@H]1CC[C@@]2(OC(C)=O)C#C +CH$IUPAC: InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1 +CH$LINK: CAS 20799-27-3 +CH$LINK: CHEBI 50815 +CH$LINK: KEGG D05209 +CH$LINK: PUBCHEM CID:6540478 +CH$LINK: INCHIKEY KIQQMECNKUGGKA-NMYWJIRASA-N +CH$LINK: CHEMSPIDER 5022837 +CH$LINK: COMPTOX DTXSID1046922 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.088 min +MS$FOCUSED_ION: BASE_PEAK 370.2375 +MS$FOCUSED_ION: PRECURSOR_M/Z 370.2377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21224250 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0009000000-3c3078f6e37a1d812eb5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 370.2362 C23H32NO3+ 1 370.2377 -4.1 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 370.2362 1908028.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA022203B085PH.txt b/UFZ/MSBNK-UFZ-WANA022203B085PH.txt new file mode 100644 index 00000000000..281d96459dd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA022203B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA022203B085PH +RECORD_TITLE: Norgestimate; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Norgestimate +CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H31NO3 +CH$EXACT_MASS: 369.230393852 +CH$SMILES: CC[C@]12CC[C@H]3[C@@H](CCC4=C\C(CC[C@H]34)=N\O)[C@@H]1CC[C@@]2(OC(C)=O)C#C +CH$IUPAC: InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1 +CH$LINK: CAS 20799-27-3 +CH$LINK: CHEBI 50815 +CH$LINK: KEGG D05209 +CH$LINK: PUBCHEM CID:6540478 +CH$LINK: INCHIKEY KIQQMECNKUGGKA-NMYWJIRASA-N +CH$LINK: CHEMSPIDER 5022837 +CH$LINK: COMPTOX DTXSID1046922 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.088 min +MS$FOCUSED_ION: BASE_PEAK 370.2375 +MS$FOCUSED_ION: PRECURSOR_M/Z 370.2377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21224250 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0009000000-0aa10484938e4703865c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 370.2364 C23H32NO3+ 1 370.2377 -3.36 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 370.2364 1240508.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA022205070APH.txt b/UFZ/MSBNK-UFZ-WANA022205070APH.txt new file mode 100644 index 00000000000..2f4ccd32216 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA022205070APH.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-UFZ-WANA022205070APH +RECORD_TITLE: Norgestimate; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Norgestimate +CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H31NO3 +CH$EXACT_MASS: 369.230393852 +CH$SMILES: CC[C@]12CC[C@H]3[C@@H](CCC4=C\C(CC[C@H]34)=N\O)[C@@H]1CC[C@@]2(OC(C)=O)C#C +CH$IUPAC: InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1 +CH$LINK: CAS 20799-27-3 +CH$LINK: CHEBI 50815 +CH$LINK: KEGG D05209 +CH$LINK: PUBCHEM CID:6540478 +CH$LINK: INCHIKEY KIQQMECNKUGGKA-NMYWJIRASA-N +CH$LINK: CHEMSPIDER 5022837 +CH$LINK: COMPTOX DTXSID1046922 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.088 min +MS$FOCUSED_ION: BASE_PEAK 370.2375 +MS$FOCUSED_ION: PRECURSOR_M/Z 370.2377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21224250 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0009000000-bede21a6aef24c0a3714 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0698 C8H9+ 1 105.0699 -0.74 + 117.0696 C9H9+ 1 117.0699 -2.28 + 119.0853 C9H11+ 1 119.0855 -1.65 + 121.1009 C9H13+ 1 121.1012 -2.3 + 124.0753 C7H10NO+ 1 124.0757 -2.82 + 129.07 C10H9+ 1 129.0699 0.97 + 131.0851 C10H11+ 1 131.0855 -3.58 + 133.1009 C10H13+ 1 133.1012 -2.04 + 145.101 C11H13+ 1 145.1012 -1.49 + 147.1162 C11H15+ 1 147.1168 -4.09 + 157.1009 C12H13+ 1 157.1012 -1.48 + 159.1166 C12H15+ 1 159.1168 -1.66 + 161.132 C12H17+ 1 161.1325 -2.68 + 169.1005 C13H13+ 1 169.1012 -3.95 + 171.1162 C13H15+ 1 171.1168 -3.79 + 173.132 C13H17+ 1 173.1325 -2.84 + 176.1063 C11H14NO+ 1 176.107 -4.18 + 183.1163 C14H15+ 1 183.1168 -2.97 + 185.1318 C14H17+ 1 185.1325 -3.49 + 268.2065 C19H26N+ 1 268.206 1.88 + 277.1949 C21H25+ 1 277.1951 -0.65 + 310.2156 C21H28NO+ 1 310.2165 -2.95 + 328.2259 C21H30NO2+ 1 328.2271 -3.65 + 370.2365 C23H32NO3+ 1 370.2377 -3.03 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 105.0698 5021.6 2 + 117.0696 3350 1 + 119.0853 5373.6 2 + 121.1009 3245.7 1 + 124.0753 27984.8 12 + 129.07 2929.4 1 + 131.0851 9709.5 4 + 133.1009 7723.7 3 + 145.101 5844.4 2 + 147.1162 4695 2 + 157.1009 7781.2 3 + 159.1166 9421.6 4 + 161.132 4603.5 2 + 169.1005 2963.3 1 + 171.1162 4299.6 1 + 173.132 3404.5 1 + 176.1063 3647.5 1 + 183.1163 7584.8 3 + 185.1318 7254.9 3 + 268.2065 3466.9 1 + 277.1949 2476.3 1 + 310.2156 89323.5 39 + 328.2259 6362.5 2 + 370.2365 2253776.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA022211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA022211C9CFPH.txt new file mode 100644 index 00000000000..fde321d9bb8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA022211C9CFPH.txt @@ -0,0 +1,350 @@ +ACCESSION: MSBNK-UFZ-WANA022211C9CFPH +RECORD_TITLE: Norgestimate; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Norgestimate +CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H31NO3 +CH$EXACT_MASS: 369.230393852 +CH$SMILES: CC[C@]12CC[C@H]3[C@@H](CCC4=C\C(CC[C@H]34)=N\O)[C@@H]1CC[C@@]2(OC(C)=O)C#C +CH$IUPAC: InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1 +CH$LINK: CAS 20799-27-3 +CH$LINK: CHEBI 50815 +CH$LINK: KEGG D05209 +CH$LINK: PUBCHEM CID:6540478 +CH$LINK: INCHIKEY KIQQMECNKUGGKA-NMYWJIRASA-N +CH$LINK: CHEMSPIDER 5022837 +CH$LINK: COMPTOX DTXSID1046922 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.979 min +MS$FOCUSED_ION: BASE_PEAK 65.0595 +MS$FOCUSED_ION: PRECURSOR_M/Z 370.2377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2002075.88 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-1819000000-1d14fe3f5780e5cb7b42 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -3.04 + 69.0696 C5H9+ 1 69.0699 -4.61 + 70.065 C4H8N+ 1 70.0651 -1.29 + 79.054 C6H7+ 1 79.0542 -2.63 + 81.0697 C6H9+ 1 81.0699 -2.24 + 82.0649 C5H8N+ 1 82.0651 -2.72 + 91.0541 C7H7+ 1 91.0542 -1.81 + 93.0697 C7H9+ 1 93.0699 -1.46 + 94.065 C6H8N+ 1 94.0651 -1.43 + 95.073 C6H9N+ 1 95.073 0.74 + 95.0853 C7H11+ 1 95.0855 -2.26 + 96.0806 C6H10N+ 1 96.0808 -1.99 + 98.0598 C5H8NO+ 1 98.06 -1.96 + 103.0541 C8H7+ 1 103.0542 -1.01 + 105.0697 C8H9+ 1 105.0699 -2.02 + 106.0649 C7H8N+ 1 106.0651 -1.99 + 107.0853 C8H11+ 1 107.0855 -2.28 + 108.0806 C7H10N+ 1 108.0808 -1.95 + 109.0886 C7H11N+ 1 109.0886 -0.33 + 109.1009 C8H13+ 1 109.1012 -2.25 + 110.0598 C6H8NO+ 1 110.06 -1.84 + 112.0757 C6H10NO+ 1 112.0757 -0.18 + 115.0541 C9H7+ 1 115.0542 -0.88 + 117.0571 C8H7N+ 1 117.0573 -1.68 + 117.0697 C9H9+ 1 117.0699 -1.77 + 118.0651 C8H8N+ 1 118.0651 -0.18 + 119.0853 C9H11+ 1 119.0855 -1.74 + 120.0805 C8H10N+ 1 120.0808 -2.02 + 121.0885 C8H11N+ 1 121.0886 -1 + 121.101 C9H13+ 1 121.1012 -1.59 + 122.0597 C7H8NO+ 1 122.06 -2.74 + 122.0961 C8H12N+ 1 122.0964 -2.43 + 123.0802 C8H11O+ 1 123.0804 -1.87 + 123.1169 C9H15+ 1 123.1168 0.47 + 124.0754 C7H10NO+ 1 124.0757 -1.96 + 129.0696 C10H9+ 1 129.0699 -2.23 + 130.065 C9H8N+ 1 130.0651 -1.01 + 131.0853 C10H11+ 1 131.0855 -2.07 + 132.0808 C9H10N+ 1 132.0808 -0.18 + 133.1009 C10H13+ 1 133.1012 -1.81 + 134.0963 C9H12N+ 1 134.0964 -1.2 + 135.1038 C9H13N+ 1 135.1043 -3.12 + 135.1165 C10H15+ 1 135.1168 -2.35 + 136.0756 C8H10NO+ 1 136.0757 -0.9 + 137.0955 C9H13O+ 1 137.0961 -4.48 + 138.0913 C8H12NO+ 1 138.0913 -0.35 + 141.0697 C11H9+ 1 141.0699 -1.1 + 143.0852 C11H11+ 1 143.0855 -1.95 + 144.0803 C10H10N+ 1 144.0808 -3.18 + 145.1009 C11H13+ 1 145.1012 -1.82 + 146.0963 C10H12N+ 1 146.0964 -1.16 + 147.1036 C10H13N+ 1 147.1043 -4.37 + 147.1165 C11H15+ 1 147.1168 -2.32 + 148.0758 C9H10NO+ 1 148.0757 0.56 + 148.1115 C10H14N+ 1 148.1121 -3.83 + 149.0958 C10H13O+ 1 149.0961 -2.23 + 149.1322 C11H17+ 1 149.1325 -1.98 + 150.0911 C9H12NO+ 1 150.0913 -1.59 + 152.1066 C9H14NO+ 1 152.107 -2.79 + 153.0698 C12H9+ 1 153.0699 -0.77 + 155.0853 C12H11+ 1 155.0855 -1.47 + 156.0806 C11H10N+ 1 156.0808 -1.15 + 157.1009 C12H13+ 1 157.1012 -1.46 + 158.096 C11H12N+ 1 158.0964 -2.7 + 159.1037 C11H13N+ 1 159.1043 -3.45 + 159.1165 C12H15+ 1 159.1168 -1.84 + 160.1119 C11H14N+ 1 160.1121 -1.06 + 161.1196 C11H15N+ 1 161.1199 -1.91 + 161.1322 C12H17+ 1 161.1325 -1.64 + 162.0909 C10H12NO+ 1 162.0913 -2.6 + 162.1271 C11H16N+ 1 162.1277 -3.88 + 164.1067 C10H14NO+ 1 164.107 -1.83 + 167.085 C13H11+ 1 167.0855 -2.89 + 169.1008 C13H13+ 1 169.1012 -2.13 + 170.0965 C12H12N+ 1 170.0964 0.24 + 170.1084 C13H14+ 1 170.109 -3.81 + 171.1165 C13H15+ 1 171.1168 -1.65 + 172.1121 C12H14N+ 1 172.1121 -0.11 + 173.1192 C12H15N+ 1 173.1199 -4.33 + 173.1322 C13H17+ 1 173.1325 -1.7 + 174.091 C11H12NO+ 1 174.0913 -2.06 + 174.1271 C12H16N+ 1 174.1277 -3.69 + 175.1477 C13H19+ 1 175.1481 -2.45 + 176.1066 C11H14NO+ 1 176.107 -1.94 + 178.1224 C11H16NO+ 1 178.1226 -1.56 + 179.0858 C14H11+ 1 179.0855 1.45 + 181.1008 C14H13+ 1 181.1012 -1.92 + 182.0962 C13H12N+ 1 182.0964 -1.13 + 182.1086 C14H14+ 1 182.109 -2.07 + 183.1165 C14H15+ 1 183.1168 -1.54 + 184.1114 C13H14N+ 1 184.1121 -3.42 + 185.1322 C14H17+ 1 185.1325 -1.59 + 186.1274 C13H16N+ 1 186.1277 -1.72 + 187.1478 C14H19+ 1 187.1481 -1.63 + 190.1225 C12H16NO+ 1 190.1226 -0.7 + 193.101 C15H13+ 1 193.1012 -0.96 + 195.1167 C15H15+ 1 195.1168 -0.85 + 196.1119 C14H14N+ 1 196.1121 -0.98 + 196.1244 C15H16+ 1 196.1247 -1.15 + 197.1321 C15H17+ 1 197.1325 -1.9 + 198.1274 C14H16N+ 1 198.1277 -1.49 + 198.1401 C15H18+ 1 198.1403 -0.81 + 199.1478 C15H19+ 1 199.1481 -1.71 + 200.1068 C13H14NO+ 1 200.107 -0.95 + 200.1556 C15H20+ 1 200.156 -1.92 + 201.127 C14H17O+ 1 201.1274 -2.01 + 202.1226 C13H16NO+ 1 202.1226 -0.31 + 203.1432 C14H19O+ 1 203.143 0.89 + 204.1383 C13H18NO+ 1 204.1383 0.09 + 206.1089 C16H14+ 1 206.109 -0.62 + 207.1171 C16H15+ 1 207.1168 1.24 + 208.1124 C15H14N+ 1 208.1121 1.41 + 208.1255 C16H16+ 1 208.1247 4.18 + 209.1321 C16H17+ 1 209.1325 -2.03 + 211.148 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238.1597 2030 3 + 240.1383 1569 2 + 240.175 2243.4 3 + 247.1481 1608.1 2 + 248.1435 1404.6 2 + 249.1638 3026.7 4 + 250.1596 1496.8 2 + 251.1787 3286.4 5 + 252.1744 1204.7 1 + 260.2004 8101.9 12 + 263.167 1258.4 1 + 264.1743 9309 14 + 266.1909 1837.7 2 + 268.2058 4038.6 6 + 277.1949 3500.6 5 + 278.1907 3841.6 6 + 282.1846 4261.6 6 + 286.218 1486.6 2 + 292.2051 3910.7 6 + 293.213 2277.2 3 + 310.2159 136137 214 + 328.2264 10991.3 17 + 370.2368 634959.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA022213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA022213D9F1PH.txt new file mode 100644 index 00000000000..0b4d75bc8be --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA022213D9F1PH.txt @@ -0,0 +1,420 @@ +ACCESSION: MSBNK-UFZ-WANA022213D9F1PH +RECORD_TITLE: Norgestimate; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Norgestimate +CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H31NO3 +CH$EXACT_MASS: 369.230393852 +CH$SMILES: CC[C@]12CC[C@H]3[C@@H](CCC4=C\C(CC[C@H]34)=N\O)[C@@H]1CC[C@@]2(OC(C)=O)C#C +CH$IUPAC: InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1 +CH$LINK: CAS 20799-27-3 +CH$LINK: CHEBI 50815 +CH$LINK: KEGG D05209 +CH$LINK: PUBCHEM CID:6540478 +CH$LINK: INCHIKEY KIQQMECNKUGGKA-NMYWJIRASA-N +CH$LINK: CHEMSPIDER 5022837 +CH$LINK: COMPTOX DTXSID1046922 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.979 min +MS$FOCUSED_ION: BASE_PEAK 65.0595 +MS$FOCUSED_ION: PRECURSOR_M/Z 370.2377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2002075.88 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-2911000000-5d0ef8f0a8ed16ed9209 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0383 C5H5+ 1 65.0386 -3.51 + 67.054 C5H7+ 1 67.0542 -3.04 + 69.0697 C5H9+ 1 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231.1176 6637.1 7 + 234.1279 6066.6 6 + 235.148 23876.2 25 + 236.1437 18886.4 20 + 237.164 30751.5 33 + 238.1602 10165.3 11 + 240.1746 7945.5 8 + 247.1477 16116.7 17 + 248.1562 7903.6 8 + 249.1639 17243.9 18 + 250.1591 10725.6 11 + 251.1793 13444.9 14 + 252.1758 6949.3 7 + 260.2007 41432 44 + 261.1637 7139.7 7 + 262.1596 7464.2 8 + 264.1746 66323.3 71 + 268.206 10054.4 10 + 275.1802 5208.1 5 + 277.1949 14667.1 15 + 278.1907 22973.6 24 + 282.1854 46882.3 50 + 282.2212 5637.5 6 + 292.2054 18469.7 20 + 293.2135 8719.6 9 + 310.2162 394295.9 427 + 324.1947 6387 6 + 328.227 29350.5 31 + 370.2372 599847.8 650 +// diff --git a/UFZ/MSBNK-UFZ-WANA0222155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0222155BE0PH.txt new file mode 100644 index 00000000000..12186033417 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0222155BE0PH.txt @@ -0,0 +1,362 @@ +ACCESSION: MSBNK-UFZ-WANA0222155BE0PH +RECORD_TITLE: Norgestimate; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Norgestimate +CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H31NO3 +CH$EXACT_MASS: 369.230393852 +CH$SMILES: CC[C@]12CC[C@H]3[C@@H](CCC4=C\C(CC[C@H]34)=N\O)[C@@H]1CC[C@@]2(OC(C)=O)C#C +CH$IUPAC: InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1 +CH$LINK: CAS 20799-27-3 +CH$LINK: CHEBI 50815 +CH$LINK: KEGG D05209 +CH$LINK: PUBCHEM CID:6540478 +CH$LINK: INCHIKEY KIQQMECNKUGGKA-NMYWJIRASA-N +CH$LINK: CHEMSPIDER 5022837 +CH$LINK: COMPTOX DTXSID1046922 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.979 min +MS$FOCUSED_ION: BASE_PEAK 65.0595 +MS$FOCUSED_ION: PRECURSOR_M/Z 370.2377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2002075.88 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-2900000000-8e39f6b056dbbc7282c9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0383 C5H5+ 1 65.0386 -4.92 + 67.0539 C5H7+ 1 67.0542 -4.41 + 69.0696 C5H9+ 1 69.0699 -4.05 + 77.0383 C6H5+ 1 77.0386 -3.75 + 79.054 C6H7+ 1 79.0542 -2.63 + 80.0493 C5H6N+ 1 80.0495 -2.73 + 81.0697 C6H9+ 1 81.0699 -2.34 + 82.0649 C5H8N+ 1 82.0651 -2.72 + 91.054 C7H7+ 1 91.0542 -2.15 + 92.0493 C6H6N+ 1 92.0495 -1.69 + 93.0697 C7H9+ 1 93.0699 -2.04 + 94.0649 C6H8N+ 1 94.0651 -2.32 + 95.0728 C6H9N+ 1 95.073 -1.43 + 95.0853 C7H11+ 1 95.0855 -1.94 + 96.0444 C5H6NO+ 1 96.0444 0.25 + 96.0807 C6H10N+ 1 96.0808 -1.2 + 98.0598 C5H8NO+ 1 98.06 -2.12 + 103.0538 C8H7+ 1 103.0542 -4.2 + 105.0696 C8H9+ 1 105.0699 -2.31 + 106.0649 C7H8N+ 1 106.0651 -2.2 + 107.0727 C7H9N+ 1 107.073 -2.11 + 107.0853 C8H11+ 1 107.0855 -2.28 + 108.0805 C7H10N+ 1 108.0808 -2.16 + 109.0644 C7H9O+ 1 109.0648 -3.15 + 109.0883 C7H11N+ 1 109.0886 -2.5 + 109.1009 C8H13+ 1 109.1012 -2.39 + 110.0598 C6H8NO+ 1 110.06 -1.98 + 111.0674 C6H9NO+ 1 111.0679 -4.58 + 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14360.1 7 + 264.1744 93310.9 45 + 265.1831 13504.6 6 + 278.1902 32834.2 16 + 282.1846 120996 59 + 292.2064 32107.8 15 + 310.2159 270909.1 132 + 370.237 136327.6 66 +// diff --git a/UFZ/MSBNK-UFZ-WANA0222213166PH.txt b/UFZ/MSBNK-UFZ-WANA0222213166PH.txt new file mode 100644 index 00000000000..f6134272072 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0222213166PH.txt @@ -0,0 +1,278 @@ +ACCESSION: MSBNK-UFZ-WANA0222213166PH +RECORD_TITLE: Norgestimate; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Norgestimate +CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H31NO3 +CH$EXACT_MASS: 369.230393852 +CH$SMILES: CC[C@]12CC[C@H]3[C@@H](CCC4=C\C(CC[C@H]34)=N\O)[C@@H]1CC[C@@]2(OC(C)=O)C#C +CH$IUPAC: InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1 +CH$LINK: CAS 20799-27-3 +CH$LINK: CHEBI 50815 +CH$LINK: KEGG D05209 +CH$LINK: PUBCHEM CID:6540478 +CH$LINK: INCHIKEY KIQQMECNKUGGKA-NMYWJIRASA-N +CH$LINK: CHEMSPIDER 5022837 +CH$LINK: COMPTOX DTXSID1046922 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.044 min +MS$FOCUSED_ION: BASE_PEAK 370.2374 +MS$FOCUSED_ION: PRECURSOR_M/Z 370.2377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 42908068 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00fv-3900000000-1c9b235724edcccd42fe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0383 C6H5+ 1 77.0386 -3.28 + 79.054 C6H7+ 1 79.0542 -3.25 + 80.0492 C5H6N+ 1 80.0495 -3.35 + 81.0696 C6H9+ 1 81.0699 -2.95 + 82.0649 C5H8N+ 1 82.0651 -2.87 + 91.054 C7H7+ 1 91.0542 -2.83 + 92.0492 C6H6N+ 1 92.0495 -2.78 + 93.0696 C7H9+ 1 93.0699 -2.79 + 94.0649 C6H8N+ 1 94.0651 -2.01 + 95.0491 C6H7O+ 1 95.0491 -0.57 + 95.0729 C6H9N+ 1 95.073 -0.95 + 95.0853 C7H11+ 1 95.0855 -2.58 + 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25 + 199.1473 36148 12 + 207.1163 84532.5 29 + 210.1273 26152.8 9 + 211.1477 22791.5 7 + 219.1163 47809 16 + 221.1316 53924.2 18 + 224.1433 27409.9 9 + 234.1286 29728.6 10 + 235.1485 24746.3 8 + 236.1424 59901.2 20 + 250.1582 24930.3 8 + 264.1742 94557.6 32 + 282.1847 151450.1 52 + 310.2161 106204.9 36 +// diff --git a/UFZ/MSBNK-UFZ-WANA0222237762PH.txt b/UFZ/MSBNK-UFZ-WANA0222237762PH.txt new file mode 100644 index 00000000000..00293ee8269 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0222237762PH.txt @@ -0,0 +1,242 @@ +ACCESSION: MSBNK-UFZ-WANA0222237762PH +RECORD_TITLE: Norgestimate; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Norgestimate +CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H31NO3 +CH$EXACT_MASS: 369.230393852 +CH$SMILES: CC[C@]12CC[C@H]3[C@@H](CCC4=C\C(CC[C@H]34)=N\O)[C@@H]1CC[C@@]2(OC(C)=O)C#C +CH$IUPAC: InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1 +CH$LINK: CAS 20799-27-3 +CH$LINK: CHEBI 50815 +CH$LINK: KEGG D05209 +CH$LINK: PUBCHEM CID:6540478 +CH$LINK: INCHIKEY KIQQMECNKUGGKA-NMYWJIRASA-N +CH$LINK: CHEMSPIDER 5022837 +CH$LINK: COMPTOX DTXSID1046922 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.044 min +MS$FOCUSED_ION: BASE_PEAK 370.2374 +MS$FOCUSED_ION: PRECURSOR_M/Z 370.2377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 42908068 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00fv-3900000000-0b2aedf5c22fca28602e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0696 C5H9+ 1 69.0699 -4.72 + 77.0384 C6H5+ 1 77.0386 -2.69 + 79.054 C6H7+ 1 79.0542 -2.87 + 80.0492 C5H6N+ 1 80.0495 -4.02 + 81.0573 C5H7N+ 1 81.0573 0.47 + 81.0696 C6H9+ 1 81.0699 -3.23 + 82.0648 C5H8N+ 1 82.0651 -4.26 + 91.054 C7H7+ 1 91.0542 -2.58 + 92.0493 C6H6N+ 1 92.0495 -1.95 + 92.0616 C7H8+ 1 92.0621 -4.72 + 93.057 C6H7N+ 1 93.0573 -3.08 + 93.0696 C7H9+ 1 93.0699 -2.62 + 94.065 C6H8N+ 1 94.0651 -0.87 + 95.0489 C6H7O+ 1 95.0491 -2.41 + 95.0725 C6H9N+ 1 95.073 -4.72 + 95.0853 C7H11+ 1 95.0855 -1.94 + 96.0442 C5H6NO+ 1 96.0444 -2.13 + 96.0806 C6H10N+ 1 96.0808 -2.22 + 98.0598 C5H8NO+ 1 98.06 -2.57 + 103.054 C8H7+ 1 103.0542 -2.52 + 104.0491 C7H6N+ 1 104.0495 -4.08 + 105.0696 C8H9+ 1 105.0699 -2.62 + 106.0648 C7H8N+ 1 106.0651 -2.86 + 107.0727 C7H9N+ 1 107.073 -2.76 + 107.0852 C8H11+ 1 107.0855 -2.79 + 108.0805 C7H10N+ 1 108.0808 -2.53 + 109.0644 C7H9O+ 1 109.0648 -4 + 109.0883 C7H11N+ 1 109.0886 -2.44 + 110.0598 C6H8NO+ 1 110.06 -1.79 + 111.0677 C6H9NO+ 1 111.0679 -1.42 + 115.0539 C9H7+ 1 115.0542 -2.79 + 116.0618 C9H8+ 1 116.0621 -2.04 + 117.0569 C8H7N+ 1 117.0573 -3.04 + 117.0696 C9H9+ 1 117.0699 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75931.6 35 + 165.0692 76596.6 35 + 166.0774 37403.3 17 + 167.0851 115212 53 + 168.0929 52427.6 24 + 169.1006 116044.9 53 + 171.1161 84464.6 38 + 172.1119 32958.2 15 + 176.1066 39496 18 + 178.122 26268.9 12 + 179.085 80205.5 36 + 180.0927 31821.5 14 + 181.1008 96244.2 44 + 182.0963 38576.3 17 + 182.1089 35059.3 16 + 183.1162 55647.4 25 + 191.0852 36250.2 16 + 192.0933 25542.1 11 + 193.101 66927.8 30 + 195.1166 69675.1 32 + 196.1112 23052.5 10 + 205.1014 48966.9 22 + 207.1163 52805.7 24 + 282.185 37453.5 17 +// diff --git a/UFZ/MSBNK-UFZ-WANA022225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA022225AF82PH.txt new file mode 100644 index 00000000000..e46d5b1c3a0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA022225AF82PH.txt @@ -0,0 +1,248 @@ +ACCESSION: MSBNK-UFZ-WANA022225AF82PH +RECORD_TITLE: Norgestimate; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Norgestimate +CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H31NO3 +CH$EXACT_MASS: 369.230393852 +CH$SMILES: CC[C@]12CC[C@H]3[C@@H](CCC4=C\C(CC[C@H]34)=N\O)[C@@H]1CC[C@@]2(OC(C)=O)C#C +CH$IUPAC: InChI=1S/C23H31NO3/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25/h2,14,18-21,26H,4,6-13H2,1,3H3/b24-17+/t18-,19+,20+,21-,22-,23-/m0/s1 +CH$LINK: CAS 20799-27-3 +CH$LINK: CHEBI 50815 +CH$LINK: KEGG D05209 +CH$LINK: PUBCHEM CID:6540478 +CH$LINK: INCHIKEY KIQQMECNKUGGKA-NMYWJIRASA-N +CH$LINK: CHEMSPIDER 5022837 +CH$LINK: COMPTOX DTXSID1046922 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.044 min +MS$FOCUSED_ION: BASE_PEAK 370.2374 +MS$FOCUSED_ION: PRECURSOR_M/Z 370.2377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 42908068 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00bc-4900000000-7cf213d6763258a784c8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0696 C5H9+ 1 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+ACCESSION: MSBNK-UFZ-WANA022601AD6CPH +RECORD_TITLE: 2-Octyl-4-isothiazolin-3-one; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Octyl-4-isothiazolin-3-one +CH$NAME: Octhilinone +CH$NAME: 2-octyl-1,2-thiazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H19NOS +CH$EXACT_MASS: 213.118735228 +CH$SMILES: CCCCCCCCN1SC=CC1=O +CH$IUPAC: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 +CH$LINK: CAS 25339-53-1 +CH$LINK: CHEBI 81936 +CH$LINK: KEGG C18752 +CH$LINK: PUBCHEM CID:33528 +CH$LINK: INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 30932 +CH$LINK: COMPTOX DTXSID1025805 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.688 min +MS$FOCUSED_ION: BASE_PEAK 214.1267 +MS$FOCUSED_ION: PRECURSOR_M/Z 214.126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 87209392 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-0f97edda58be42dcc89a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 102.0008 C3H4NOS+ 1 102.0008 0.04 + 214.126 C11H20NOS+ 1 214.126 -0.14 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 102.0008 876832.8 25 + 214.126 34106956 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA022603B085PH.txt b/UFZ/MSBNK-UFZ-WANA022603B085PH.txt new file mode 100644 index 00000000000..26e09a2b72f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA022603B085PH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA022603B085PH +RECORD_TITLE: 2-Octyl-4-isothiazolin-3-one; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Octyl-4-isothiazolin-3-one +CH$NAME: Octhilinone +CH$NAME: 2-octyl-1,2-thiazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H19NOS +CH$EXACT_MASS: 213.118735228 +CH$SMILES: CCCCCCCCN1SC=CC1=O +CH$IUPAC: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 +CH$LINK: CAS 25339-53-1 +CH$LINK: CHEBI 81936 +CH$LINK: KEGG C18752 +CH$LINK: PUBCHEM CID:33528 +CH$LINK: INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 30932 +CH$LINK: COMPTOX DTXSID1025805 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.688 min +MS$FOCUSED_ION: BASE_PEAK 214.1267 +MS$FOCUSED_ION: PRECURSOR_M/Z 214.126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 87209392 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0190000000-ba92bdce98936f6a2b97 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0853 C5H11+ 1 71.0855 -3.38 + 102.0008 C3H4NOS+ 1 102.0008 -0.33 + 214.126 C11H20NOS+ 1 214.126 -0.28 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 71.0853 178929.7 5 + 102.0008 3594193 113 + 214.126 31587980 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA022605070APH.txt b/UFZ/MSBNK-UFZ-WANA022605070APH.txt new file mode 100644 index 00000000000..7b6231126cd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA022605070APH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA022605070APH +RECORD_TITLE: 2-Octyl-4-isothiazolin-3-one; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Octyl-4-isothiazolin-3-one +CH$NAME: Octhilinone +CH$NAME: 2-octyl-1,2-thiazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H19NOS +CH$EXACT_MASS: 213.118735228 +CH$SMILES: CCCCCCCCN1SC=CC1=O +CH$IUPAC: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 +CH$LINK: CAS 25339-53-1 +CH$LINK: CHEBI 81936 +CH$LINK: KEGG C18752 +CH$LINK: PUBCHEM CID:33528 +CH$LINK: INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 30932 +CH$LINK: COMPTOX DTXSID1025805 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.688 min +MS$FOCUSED_ION: BASE_PEAK 214.1267 +MS$FOCUSED_ION: PRECURSOR_M/Z 214.126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 87209392 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0ik9-0590000000-1c01262505f6f3ae2b44 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0853 C5H11+ 1 71.0855 -2.62 + 102.0008 C3H4NOS+ 1 102.0008 -0.18 + 214.126 C11H20NOS+ 1 214.126 0.15 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 71.0853 1060661.4 62 + 102.0008 10352499 613 + 214.126 16867090 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA022611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA022611C9CFPH.txt new file mode 100644 index 00000000000..e2cfd13f5dd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA022611C9CFPH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA022611C9CFPH +RECORD_TITLE: 2-Octyl-4-isothiazolin-3-one; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Octyl-4-isothiazolin-3-one +CH$NAME: Octhilinone +CH$NAME: 2-octyl-1,2-thiazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H19NOS +CH$EXACT_MASS: 213.118735228 +CH$SMILES: CCCCCCCCN1SC=CC1=O +CH$IUPAC: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 +CH$LINK: CAS 25339-53-1 +CH$LINK: CHEBI 81936 +CH$LINK: KEGG C18752 +CH$LINK: PUBCHEM CID:33528 +CH$LINK: INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 30932 +CH$LINK: COMPTOX DTXSID1025805 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.694 min +MS$FOCUSED_ION: BASE_PEAK 214.1267 +MS$FOCUSED_ION: PRECURSOR_M/Z 214.126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 77721560 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-2930000000-56eaafd2eceb06ce4332 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -3.78 + 71.0854 C5H11+ 1 71.0855 -1.37 + 102.0008 C3H4NOS+ 1 102.0008 0.3 + 214.1261 C11H20NOS+ 1 214.126 0.63 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 57.0697 2958859.8 168 + 71.0854 2741915.8 156 + 102.0008 17532156 999 + 214.1261 7421409 422 +// diff --git a/UFZ/MSBNK-UFZ-WANA022613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA022613D9F1PH.txt new file mode 100644 index 00000000000..3719d41eb94 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA022613D9F1PH.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-UFZ-WANA022613D9F1PH +RECORD_TITLE: 2-Octyl-4-isothiazolin-3-one; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Octyl-4-isothiazolin-3-one +CH$NAME: Octhilinone +CH$NAME: 2-octyl-1,2-thiazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H19NOS +CH$EXACT_MASS: 213.118735228 +CH$SMILES: CCCCCCCCN1SC=CC1=O +CH$IUPAC: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 +CH$LINK: CAS 25339-53-1 +CH$LINK: CHEBI 81936 +CH$LINK: KEGG C18752 +CH$LINK: PUBCHEM CID:33528 +CH$LINK: INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 30932 +CH$LINK: COMPTOX DTXSID1025805 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.694 min +MS$FOCUSED_ION: BASE_PEAK 214.1267 +MS$FOCUSED_ION: PRECURSOR_M/Z 214.126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 77721560 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-3900000000-c3dbe47b837227127839 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -3.72 + 69.0696 C5H9+ 1 69.0699 -3.5 + 71.0854 C5H11+ 1 71.0855 -1.37 + 102.0009 C3H4NOS+ 1 102.0008 0.45 + 214.1262 C11H20NOS+ 1 214.126 0.91 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 57.0697 3686625.5 230 + 69.0696 38683.1 2 + 71.0854 2902593.5 181 + 102.0009 15965760 999 + 214.1262 1237886.8 77 +// diff --git a/UFZ/MSBNK-UFZ-WANA0226155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0226155BE0PH.txt new file mode 100644 index 00000000000..227cf4369af --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0226155BE0PH.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-UFZ-WANA0226155BE0PH +RECORD_TITLE: 2-Octyl-4-isothiazolin-3-one; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Octyl-4-isothiazolin-3-one +CH$NAME: Octhilinone +CH$NAME: 2-octyl-1,2-thiazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H19NOS +CH$EXACT_MASS: 213.118735228 +CH$SMILES: CCCCCCCCN1SC=CC1=O +CH$IUPAC: InChI=1S/C11H19NOS/c1-2-3-4-5-6-7-9-12-11(13)8-10-14-12/h8,10H,2-7,9H2,1H3 +CH$LINK: CAS 25339-53-1 +CH$LINK: CHEBI 81936 +CH$LINK: KEGG C18752 +CH$LINK: PUBCHEM CID:33528 +CH$LINK: INCHIKEY JPMIIZHYYWMHDT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 30932 +CH$LINK: COMPTOX DTXSID1025805 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.694 min +MS$FOCUSED_ION: BASE_PEAK 214.1267 +MS$FOCUSED_ION: PRECURSOR_M/Z 214.126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 77721560 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-3900000000-40be1f456aec2e72a657 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -3.92 + 69.0697 C5H9+ 1 69.0699 -2.73 + 71.0854 C5H11+ 1 71.0855 -1.48 + 102.0008 C3H4NOS+ 1 102.0008 0.15 + 214.1258 C11H20NOS+ 1 214.126 -1.01 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 57.0697 2846151.2 274 + 69.0697 27038.4 2 + 71.0854 1579093.5 152 + 102.0008 10363584 999 + 214.1258 104796 10 +// diff --git a/UFZ/MSBNK-UFZ-WANA022701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA022701AD6CPH.txt new file mode 100644 index 00000000000..e6f236c8ec4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA022701AD6CPH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA022701AD6CPH +RECORD_TITLE: DEET; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: DEET +CH$NAME: Diethyltoluamide +CH$NAME: N,N-diethyl-3-methylbenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H17NO +CH$EXACT_MASS: 191.131014164 +CH$SMILES: CCN(CC)C(=O)C1=CC=CC(C)=C1 +CH$IUPAC: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 +CH$LINK: CAS 134-62-3 +CH$LINK: CHEBI 7071 +CH$LINK: KEGG D02379 +CH$LINK: PUBCHEM CID:4284 +CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4133 +CH$LINK: COMPTOX DTXSID2021995 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.962 min +MS$FOCUSED_ION: BASE_PEAK 192.1389 +MS$FOCUSED_ION: PRECURSOR_M/Z 192.1383 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 73968296 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-7ddca0e6d905c4bd5a02 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 119.0493 C8H7O+ 1 119.0491 0.99 + 192.1384 C12H18NO+ 1 192.1383 0.49 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 119.0493 720796.6 15 + 192.1384 45471780 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA022703B085PH.txt b/UFZ/MSBNK-UFZ-WANA022703B085PH.txt new file mode 100644 index 00000000000..deb1be2af22 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA022703B085PH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA022703B085PH +RECORD_TITLE: DEET; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: DEET +CH$NAME: Diethyltoluamide +CH$NAME: N,N-diethyl-3-methylbenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H17NO +CH$EXACT_MASS: 191.131014164 +CH$SMILES: CCN(CC)C(=O)C1=CC=CC(C)=C1 +CH$IUPAC: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 +CH$LINK: CAS 134-62-3 +CH$LINK: CHEBI 7071 +CH$LINK: KEGG D02379 +CH$LINK: PUBCHEM CID:4284 +CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4133 +CH$LINK: COMPTOX DTXSID2021995 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.962 min +MS$FOCUSED_ION: BASE_PEAK 192.1389 +MS$FOCUSED_ION: PRECURSOR_M/Z 192.1383 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 73968296 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-4ab741a4c9a9befe762e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 119.0492 C8H7O+ 1 119.0491 0.79 + 192.1384 C12H18NO+ 1 192.1383 0.57 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 119.0492 1431074 32 + 192.1384 43549624 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA022705070APH.txt b/UFZ/MSBNK-UFZ-WANA022705070APH.txt new file mode 100644 index 00000000000..665a44ad202 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA022705070APH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA022705070APH +RECORD_TITLE: DEET; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: DEET +CH$NAME: Diethyltoluamide +CH$NAME: N,N-diethyl-3-methylbenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H17NO +CH$EXACT_MASS: 191.131014164 +CH$SMILES: CCN(CC)C(=O)C1=CC=CC(C)=C1 +CH$IUPAC: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 +CH$LINK: CAS 134-62-3 +CH$LINK: CHEBI 7071 +CH$LINK: KEGG D02379 +CH$LINK: PUBCHEM CID:4284 +CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4133 +CH$LINK: COMPTOX DTXSID2021995 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.962 min +MS$FOCUSED_ION: BASE_PEAK 192.1389 +MS$FOCUSED_ION: PRECURSOR_M/Z 192.1383 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 73968296 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-2243c0b568fc30632f4d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0442 C3H6NO+ 1 72.0444 -2.48 + 72.0806 C4H10N+ 1 72.0808 -2.91 + 91.0542 C7H7+ 1 91.0542 0.14 + 100.0757 C5H10NO+ 1 100.0757 -0.1 + 119.0492 C8H7O+ 1 119.0491 0.09 + 192.1383 C12H18NO+ 1 192.1383 0.01 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 72.0442 176914.9 3 + 72.0806 45872.9 1 + 91.0542 117947.1 2 + 100.0757 352086.8 7 + 119.0492 8516046 192 + 192.1383 44218020 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA022711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA022711C9CFPH.txt new file mode 100644 index 00000000000..26117809505 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA022711C9CFPH.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UFZ-WANA022711C9CFPH +RECORD_TITLE: DEET; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: DEET +CH$NAME: Diethyltoluamide +CH$NAME: N,N-diethyl-3-methylbenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H17NO +CH$EXACT_MASS: 191.131014164 +CH$SMILES: CCN(CC)C(=O)C1=CC=CC(C)=C1 +CH$IUPAC: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 +CH$LINK: CAS 134-62-3 +CH$LINK: CHEBI 7071 +CH$LINK: KEGG D02379 +CH$LINK: PUBCHEM CID:4284 +CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4133 +CH$LINK: COMPTOX DTXSID2021995 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.066 min +MS$FOCUSED_ION: BASE_PEAK 192.1389 +MS$FOCUSED_ION: PRECURSOR_M/Z 192.1383 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32700374 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kf-0900000000-c67cfe01e1f1b9b28239 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0443 C3H6NO+ 1 72.0444 -1.25 + 72.0807 C4H10N+ 1 72.0808 -1.16 + 91.0543 C7H7+ 1 91.0542 0.45 + 100.0757 C5H10NO+ 1 100.0757 0.58 + 109.0648 C7H9O+ 1 109.0648 -0.21 + 119.0492 C8H7O+ 1 119.0491 0.45 + 192.1384 C12H18NO+ 1 192.1383 0.6 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 72.0443 136664.6 24 + 72.0807 25310.5 4 + 91.0543 81997.4 14 + 100.0757 273931.3 49 + 109.0648 7753.6 1 + 119.0492 4460732 801 + 192.1384 5562350 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA022713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA022713D9F1PH.txt new file mode 100644 index 00000000000..1168781ab78 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA022713D9F1PH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA022713D9F1PH +RECORD_TITLE: DEET; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: DEET +CH$NAME: Diethyltoluamide +CH$NAME: N,N-diethyl-3-methylbenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H17NO +CH$EXACT_MASS: 191.131014164 +CH$SMILES: CCN(CC)C(=O)C1=CC=CC(C)=C1 +CH$IUPAC: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 +CH$LINK: CAS 134-62-3 +CH$LINK: CHEBI 7071 +CH$LINK: KEGG D02379 +CH$LINK: PUBCHEM CID:4284 +CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4133 +CH$LINK: COMPTOX DTXSID2021995 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.066 min +MS$FOCUSED_ION: BASE_PEAK 192.1389 +MS$FOCUSED_ION: PRECURSOR_M/Z 192.1383 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32700374 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-3a3f4c1d6b8485277d51 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0443 C3H6NO+ 1 72.0444 -1.36 + 72.0807 C4H10N+ 1 72.0808 -0.95 + 91.0543 C7H7+ 1 91.0542 0.37 + 100.0757 C5H10NO+ 1 100.0757 0.27 + 109.0648 C7H9O+ 1 109.0648 -0.07 + 119.0492 C8H7O+ 1 119.0491 0.13 + 164.1074 C10H14NO+ 1 164.107 2.54 + 192.1384 C12H18NO+ 1 192.1383 0.36 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 72.0443 212306.4 42 + 72.0807 22117.3 4 + 91.0543 141688.8 28 + 100.0757 330633.4 66 + 109.0648 17338.8 3 + 119.0492 4948297 999 + 164.1074 5783.2 1 + 192.1384 1924823.4 388 +// diff --git a/UFZ/MSBNK-UFZ-WANA0227155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0227155BE0PH.txt new file mode 100644 index 00000000000..3506af16f04 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0227155BE0PH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA0227155BE0PH +RECORD_TITLE: DEET; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: DEET +CH$NAME: Diethyltoluamide +CH$NAME: N,N-diethyl-3-methylbenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H17NO +CH$EXACT_MASS: 191.131014164 +CH$SMILES: CCN(CC)C(=O)C1=CC=CC(C)=C1 +CH$IUPAC: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 +CH$LINK: CAS 134-62-3 +CH$LINK: CHEBI 7071 +CH$LINK: KEGG D02379 +CH$LINK: PUBCHEM CID:4284 +CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4133 +CH$LINK: COMPTOX DTXSID2021995 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.066 min +MS$FOCUSED_ION: BASE_PEAK 192.1389 +MS$FOCUSED_ION: PRECURSOR_M/Z 192.1383 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32700374 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-1900000000-2ea2fc5e26ddbbaa43a8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0443 C3H6NO+ 1 72.0444 -1.25 + 72.0807 C4H10N+ 1 72.0808 -0.74 + 91.0543 C7H7+ 1 91.0542 0.37 + 100.0757 C5H10NO+ 1 100.0757 0.35 + 109.0648 C7H9O+ 1 109.0648 0.49 + 119.0492 C8H7O+ 1 119.0491 0.13 + 164.1071 C10H14NO+ 1 164.107 0.4 + 192.1384 C12H18NO+ 1 192.1383 0.44 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 72.0443 235599.6 58 + 72.0807 16162.2 4 + 91.0543 324575.5 80 + 100.0757 232347.5 57 + 109.0648 59448.3 14 + 119.0492 4007180.5 999 + 164.1071 5236.5 1 + 192.1384 477209.7 118 +// diff --git a/UFZ/MSBNK-UFZ-WANA0227213166PH.txt b/UFZ/MSBNK-UFZ-WANA0227213166PH.txt new file mode 100644 index 00000000000..7725632d2d0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0227213166PH.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-UFZ-WANA0227213166PH +RECORD_TITLE: DEET; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: DEET +CH$NAME: Diethyltoluamide +CH$NAME: N,N-diethyl-3-methylbenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H17NO +CH$EXACT_MASS: 191.131014164 +CH$SMILES: CCN(CC)C(=O)C1=CC=CC(C)=C1 +CH$IUPAC: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 +CH$LINK: CAS 134-62-3 +CH$LINK: CHEBI 7071 +CH$LINK: KEGG D02379 +CH$LINK: PUBCHEM CID:4284 +CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4133 +CH$LINK: COMPTOX DTXSID2021995 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.011 min +MS$FOCUSED_ION: BASE_PEAK 192.1389 +MS$FOCUSED_ION: PRECURSOR_M/Z 192.1383 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 76967968 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-2900000000-64b53332e5fb5001472a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0443 C3H6NO+ 1 72.0444 -1.38 + 91.0542 C7H7+ 1 91.0542 0.19 + 93.07 C7H9+ 1 93.0699 0.98 + 100.0757 C5H10NO+ 1 100.0757 0.14 + 108.0574 C7H8O+ 1 108.057 4.02 + 109.0648 C7H9O+ 1 109.0648 0.41 + 118.0653 C8H8N+ 1 118.0651 1.25 + 119.0492 C8H7O+ 1 119.0491 0.26 + 192.1384 C12H18NO+ 1 192.1383 0.55 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 72.0443 1883430.9 72 + 91.0542 5754207 220 + 93.07 73946.2 2 + 100.0757 1190106.5 45 + 108.0574 44140.3 1 + 109.0648 1066443.2 40 + 118.0653 171496.2 6 + 119.0492 26044046 999 + 192.1384 797398.3 30 +// diff --git a/UFZ/MSBNK-UFZ-WANA0227237762PH.txt b/UFZ/MSBNK-UFZ-WANA0227237762PH.txt new file mode 100644 index 00000000000..6fb5f95d4f4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0227237762PH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA0227237762PH +RECORD_TITLE: DEET; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: DEET +CH$NAME: Diethyltoluamide +CH$NAME: N,N-diethyl-3-methylbenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H17NO +CH$EXACT_MASS: 191.131014164 +CH$SMILES: CCN(CC)C(=O)C1=CC=CC(C)=C1 +CH$IUPAC: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 +CH$LINK: CAS 134-62-3 +CH$LINK: CHEBI 7071 +CH$LINK: KEGG D02379 +CH$LINK: PUBCHEM CID:4284 +CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4133 +CH$LINK: COMPTOX DTXSID2021995 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.011 min +MS$FOCUSED_ION: BASE_PEAK 192.1389 +MS$FOCUSED_ION: PRECURSOR_M/Z 192.1383 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 76967968 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014l-4900000000-65b4cb5139ace42a66a9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.21 + 72.0443 C3H6NO+ 1 72.0444 -1.8 + 91.0542 C7H7+ 1 91.0542 -0.4 + 93.0698 C7H9+ 1 93.0699 -0.33 + 100.0757 C5H10NO+ 1 100.0757 -0.24 + 108.057 C7H8O+ 1 108.057 0.35 + 109.0648 C7H9O+ 1 109.0648 -0.22 + 118.0651 C8H8N+ 1 118.0651 0.09 + 119.0491 C8H7O+ 1 119.0491 -0.13 + 192.1381 C12H18NO+ 1 192.1383 -0.8 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 65.0384 47013 2 + 72.0443 1619247.2 92 + 91.0542 9034773 514 + 93.0698 79959.2 4 + 100.0757 499906.8 28 + 108.057 80164.3 4 + 109.0648 1606688.9 91 + 118.0651 288378.5 16 + 119.0491 17532714 999 + 192.1381 123571.4 7 +// diff --git a/UFZ/MSBNK-UFZ-WANA022725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA022725AF82PH.txt new file mode 100644 index 00000000000..89cdb64dbc6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA022725AF82PH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA022725AF82PH +RECORD_TITLE: DEET; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: DEET +CH$NAME: Diethyltoluamide +CH$NAME: N,N-diethyl-3-methylbenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H17NO +CH$EXACT_MASS: 191.131014164 +CH$SMILES: CCN(CC)C(=O)C1=CC=CC(C)=C1 +CH$IUPAC: InChI=1S/C12H17NO/c1-4-13(5-2)12(14)11-8-6-7-10(3)9-11/h6-9H,4-5H2,1-3H3 +CH$LINK: CAS 134-62-3 +CH$LINK: CHEBI 7071 +CH$LINK: KEGG D02379 +CH$LINK: PUBCHEM CID:4284 +CH$LINK: INCHIKEY MMOXZBCLCQITDF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4133 +CH$LINK: COMPTOX DTXSID2021995 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.011 min +MS$FOCUSED_ION: BASE_PEAK 192.1389 +MS$FOCUSED_ION: PRECURSOR_M/Z 192.1383 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 76967968 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kf-9800000000-9784f7ac148f3cd47332 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.68 + 72.0443 C3H6NO+ 1 72.0444 -1.9 + 91.0542 C7H7+ 1 91.0542 -0.65 + 93.0698 C7H9+ 1 93.0699 -1.15 + 100.0756 C5H10NO+ 1 100.0757 -1 + 108.0566 C7H8O+ 1 108.057 -2.97 + 109.0647 C7H9O+ 1 109.0648 -0.5 + 118.0651 C8H8N+ 1 118.0651 -0.43 + 119.0491 C8H7O+ 1 119.0491 -0.32 + 192.1375 C12H18NO+ 1 192.1383 -4.14 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 65.0384 103074.1 10 + 72.0443 937617.2 98 + 91.0542 9547903 999 + 93.0698 59937 6 + 100.0756 156460.7 16 + 108.0566 52097.6 5 + 109.0647 1362310.2 142 + 118.0651 277932 29 + 119.0491 8006112.5 837 + 192.1375 22521.9 2 +// diff --git a/UFZ/MSBNK-UFZ-WANA0229213166PH.txt b/UFZ/MSBNK-UFZ-WANA0229213166PH.txt new file mode 100644 index 00000000000..dbcde507c1e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0229213166PH.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-UFZ-WANA0229213166PH +RECORD_TITLE: Atrazine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Atrazine +CH$NAME: 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H14ClN5 +CH$EXACT_MASS: 215.093773128 +CH$SMILES: CCNC1=NC(NC(C)C)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +CH$LINK: CAS 1912-24-9 +CH$LINK: CHEBI 15930 +CH$LINK: KEGG C06551 +CH$LINK: PUBCHEM CID:2256 +CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2169 +CH$LINK: COMPTOX DTXSID9020112 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.863 min +MS$FOCUSED_ION: BASE_PEAK 216.1014 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.101 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 38091068 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-5900000000-287b37f506aa3e3d686a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9789 CHClN+ 1 61.9792 -4.72 + 68.0241 C2H2N3+ 1 68.0243 -3.38 + 71.0602 C3H7N2+ 1 71.0604 -3.13 + 79.0056 CH4ClN2+ 1 79.0058 -1.84 + 85.076 C4H9N2+ 1 85.076 -0.83 + 90.0104 C3H5ClN+ 1 90.0105 -1.48 + 96.0555 C4H6N3+ 1 96.0556 -1.21 + 104.0009 C2H3ClN3+ 1 104.001 -1.32 + 107.0369 C3H8ClN2+ 1 107.0371 -1.39 + 110.046 C3H4N5+ 1 110.0461 -1.21 + 132.0321 C4H7ClN3+ 1 132.0323 -1.23 + 138.0772 C5H8N5+ 1 138.0774 -1.29 + 146.0226 C3H5ClN5+ 1 146.0228 -1.12 + 172.0384 C5H7ClN5+ 1 172.0384 -0.2 + 174.0539 C5H9ClN5+ 1 174.0541 -0.89 + 180.1245 C8H14N5+ 1 180.1244 0.55 + 188.0696 C6H11ClN5+ 1 188.0697 -0.62 + 216.1009 C8H15ClN5+ 1 216.101 -0.87 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 61.9789 33210.4 9 + 68.0241 914051.8 255 + 71.0602 534187.2 149 + 79.0056 1145104.9 320 + 85.076 19105.4 5 + 90.0104 55658.3 15 + 96.0555 2233329.8 624 + 104.0009 1791158.6 500 + 107.0369 10005.2 2 + 110.046 160762.2 44 + 132.0321 1441836.2 403 + 138.0772 456437.1 127 + 146.0226 1123003.9 314 + 172.0384 11260.3 3 + 174.0539 3572638.8 999 + 180.1245 20500.6 5 + 188.0696 14327 4 + 216.1009 262695.6 73 +// diff --git a/UFZ/MSBNK-UFZ-WANA0229237762PH.txt b/UFZ/MSBNK-UFZ-WANA0229237762PH.txt new file mode 100644 index 00000000000..44d6da312be --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0229237762PH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA0229237762PH +RECORD_TITLE: Atrazine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Atrazine +CH$NAME: 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H14ClN5 +CH$EXACT_MASS: 215.093773128 +CH$SMILES: CCNC1=NC(NC(C)C)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +CH$LINK: CAS 1912-24-9 +CH$LINK: CHEBI 15930 +CH$LINK: KEGG C06551 +CH$LINK: PUBCHEM CID:2256 +CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2169 +CH$LINK: COMPTOX DTXSID9020112 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.863 min +MS$FOCUSED_ION: BASE_PEAK 216.1014 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.101 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 38091068 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0fdk-7900000000-aa518784ac8bcd706cb0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.979 CHClN+ 1 61.9792 -3.68 + 68.0241 C2H2N3+ 1 68.0243 -3.27 + 71.0602 C3H7N2+ 1 71.0604 -2.91 + 79.0056 CH4ClN2+ 1 79.0058 -1.74 + 85.0759 C4H9N2+ 1 85.076 -1.46 + 90.0104 C3H5ClN+ 1 90.0105 -1.39 + 96.0555 C4H6N3+ 1 96.0556 -1.05 + 104.0009 C2H3ClN3+ 1 104.001 -1.25 + 107.0369 C3H8ClN2+ 1 107.0371 -1.03 + 110.046 C3H4N5+ 1 110.0461 -1.07 + 132.0322 C4H7ClN3+ 1 132.0323 -1.11 + 138.0773 C5H8N5+ 1 138.0774 -1.07 + 146.0227 C3H5ClN5+ 1 146.0228 -0.91 + 172.0382 C5H7ClN5+ 1 172.0384 -1.61 + 174.0539 C5H9ClN5+ 1 174.0541 -0.89 + 180.1244 C8H14N5+ 1 180.1244 -0.04 + 216.1009 C8H15ClN5+ 1 216.101 -0.73 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 61.979 43387 27 + 68.0241 940414.6 592 + 71.0602 531449.1 334 + 79.0056 819601.7 516 + 85.0759 10863.1 6 + 90.0104 41839.1 26 + 96.0555 1529262.6 963 + 104.0009 1584844.1 999 + 107.0369 8304.4 5 + 110.046 163910 103 + 132.0322 792879.7 499 + 138.0773 263386.1 166 + 146.0227 666665.3 420 + 172.0382 9579 6 + 174.0539 1138424.1 717 + 180.1244 6968.9 4 + 216.1009 27315.9 17 +// diff --git a/UFZ/MSBNK-UFZ-WANA022925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA022925AF82PH.txt new file mode 100644 index 00000000000..a431cddb308 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA022925AF82PH.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-UFZ-WANA022925AF82PH +RECORD_TITLE: Atrazine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Atrazine +CH$NAME: 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H14ClN5 +CH$EXACT_MASS: 215.093773128 +CH$SMILES: CCNC1=NC(NC(C)C)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C8H14ClN5/c1-4-10-7-12-6(9)13-8(14-7)11-5(2)3/h5H,4H2,1-3H3,(H2,10,11,12,13,14) +CH$LINK: CAS 1912-24-9 +CH$LINK: CHEBI 15930 +CH$LINK: KEGG C06551 +CH$LINK: PUBCHEM CID:2256 +CH$LINK: INCHIKEY MXWJVTOOROXGIU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2169 +CH$LINK: COMPTOX DTXSID9020112 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.863 min +MS$FOCUSED_ION: BASE_PEAK 216.1014 +MS$FOCUSED_ION: PRECURSOR_M/Z 216.101 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 38091068 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0v4j-9700000000-f01c2107820da47d67d5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9789 CHClN+ 1 61.9792 -4.6 + 68.0241 C2H2N3+ 1 68.0243 -3.94 + 71.0601 C3H7N2+ 1 71.0604 -3.56 + 79.0056 CH4ClN2+ 1 79.0058 -2.32 + 90.0103 C3H5ClN+ 1 90.0105 -2.16 + 96.0555 C4H6N3+ 1 96.0556 -1.77 + 104.0008 C2H3ClN3+ 1 104.001 -1.76 + 110.046 C3H4N5+ 1 110.0461 -1.55 + 132.0321 C4H7ClN3+ 1 132.0323 -1.81 + 138.0772 C5H8N5+ 1 138.0774 -1.51 + 146.0226 C3H5ClN5+ 1 146.0228 -1.65 + 174.0538 C5H9ClN5+ 1 174.0541 -1.5 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 61.9789 50771.2 45 + 68.0241 812419.8 723 + 71.0601 386702.4 344 + 79.0056 502879 447 + 90.0103 29742 26 + 96.0555 771828.2 687 + 104.0008 1121440.2 999 + 110.046 109309.1 97 + 132.0321 342455.8 305 + 138.0772 110963.3 98 + 146.0226 265591.3 236 + 174.0538 262982.1 234 +// diff --git a/UFZ/MSBNK-UFZ-WANA023011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA023011C9CFPH.txt new file mode 100644 index 00000000000..9de22f62a90 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA023011C9CFPH.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-UFZ-WANA023011C9CFPH +RECORD_TITLE: Irgarol; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Irgarol +CH$NAME: Cybutryne +CH$NAME: 2-N-tert-butyl-4-N-cyclopropyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H19N5S +CH$EXACT_MASS: 253.136116608 +CH$SMILES: CSC1=NC(NC2CC2)=NC(NC(C)(C)C)=N1 +CH$IUPAC: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) +CH$LINK: CAS 28159-98-0 +CH$LINK: CHEBI 5962 +CH$LINK: KEGG C10927 +CH$LINK: PUBCHEM CID:91590 +CH$LINK: INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82701 +CH$LINK: COMPTOX DTXSID3032416 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.360 min +MS$FOCUSED_ION: BASE_PEAK 254.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 254.1434 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30237826 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0920000000-42a5313096f8ca4ceb2b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.78 + 57.0696 C4H9+ 1 57.0699 -4.05 + 58.065 C3H8N+ 1 58.0651 -2.45 + 83.0604 C4H7N2+ 1 83.0604 0.3 + 91.0324 C2H7N2S+ 1 91.0324 -0.14 + 108.0557 C5H6N3+ 1 108.0556 0.85 + 116.0277 C3H6N3S+ 1 116.0277 0.46 + 125.0821 C5H9N4+ 1 125.0822 -0.18 + 150.0774 C6H8N5+ 1 150.0774 -0.46 + 156.0341 C4H6N5S+ 1 156.0338 1.47 + 156.0592 C6H10N3S+ 1 156.059 1.14 + 170.0498 C5H8N5S+ 1 170.0495 1.75 + 198.0809 C7H12N5S+ 1 198.0808 0.35 + 254.1434 C11H20N5S+ 1 254.1434 0.11 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 56.0493 9537.8 1 + 57.0696 14143.5 1 + 58.065 8609.4 1 + 83.0604 30951.9 4 + 91.0324 85075.6 11 + 108.0557 23634.4 3 + 116.0277 13984 1 + 125.0821 44353.8 6 + 150.0774 11710.9 1 + 156.0341 10571.2 1 + 156.0592 17175.2 2 + 170.0498 15700.3 2 + 198.0809 7339304.5 999 + 254.1434 2365041.2 321 +// diff --git a/UFZ/MSBNK-UFZ-WANA023013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA023013D9F1PH.txt new file mode 100644 index 00000000000..976344d1f40 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA023013D9F1PH.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-UFZ-WANA023013D9F1PH +RECORD_TITLE: Irgarol; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Irgarol +CH$NAME: Cybutryne +CH$NAME: 2-N-tert-butyl-4-N-cyclopropyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H19N5S +CH$EXACT_MASS: 253.136116608 +CH$SMILES: CSC1=NC(NC2CC2)=NC(NC(C)(C)C)=N1 +CH$IUPAC: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) +CH$LINK: CAS 28159-98-0 +CH$LINK: CHEBI 5962 +CH$LINK: KEGG C10927 +CH$LINK: PUBCHEM CID:91590 +CH$LINK: INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82701 +CH$LINK: COMPTOX DTXSID3032416 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.360 min +MS$FOCUSED_ION: BASE_PEAK 254.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 254.1434 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30237826 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-05db6c93dbd6beb8b68f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.6 + 57.0696 C4H9+ 1 57.0699 -4.79 + 58.0649 C3H8N+ 1 58.0651 -3.56 + 74.0057 C2H4NS+ 1 74.0059 -2.4 + 81.0448 C4H5N2+ 1 81.0447 0.65 + 83.0603 C4H7N2+ 1 83.0604 -0.62 + 87.0264 C4H7S+ 1 87.0263 1.02 + 91.0324 C2H7N2S+ 1 91.0324 -0.23 + 108.0556 C5H6N3+ 1 108.0556 -0.42 + 114.0372 C5H8NS+ 1 114.0372 -0.19 + 116.0276 C3H6N3S+ 1 116.0277 -0.46 + 125.0821 C5H9N4+ 1 125.0822 -0.25 + 131.0637 C5H11N2S+ 1 131.0637 -0.51 + 150.0774 C6H8N5+ 1 150.0774 0.05 + 152.0928 C6H10N5+ 1 152.0931 -1.47 + 156.0338 C4H6N5S+ 1 156.0338 -0.19 + 156.059 C6H10N3S+ 1 156.059 -0.03 + 158.0498 C4H8N5S+ 1 158.0495 1.63 + 170.0495 C5H8N5S+ 1 170.0495 0.04 + 171.0698 C6H11N4S+ 1 171.0699 -0.59 + 198.0808 C7H12N5S+ 1 198.0808 0.04 + 254.1434 C11H20N5S+ 1 254.1434 -0.07 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 56.0492 52703.3 9 + 57.0696 28575.7 4 + 58.0649 13523.3 2 + 74.0057 9671 1 + 81.0448 9763.3 1 + 83.0603 168639.1 29 + 87.0264 8374.2 1 + 91.0324 347551.2 60 + 108.0556 136453.9 23 + 114.0372 32097.1 5 + 116.0276 69433.2 12 + 125.0821 163372.4 28 + 131.0637 7901.4 1 + 150.0774 79260.1 13 + 152.0928 7009.4 1 + 156.0338 35225.2 6 + 156.059 130402.2 22 + 158.0498 9048.9 1 + 170.0495 40410 7 + 171.0698 21895.7 3 + 198.0808 5748306 999 + 254.1434 347431.3 60 +// diff --git a/UFZ/MSBNK-UFZ-WANA0230155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0230155BE0PH.txt new file mode 100644 index 00000000000..7a285f22525 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0230155BE0PH.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-UFZ-WANA0230155BE0PH +RECORD_TITLE: Irgarol; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Irgarol +CH$NAME: Cybutryne +CH$NAME: 2-N-tert-butyl-4-N-cyclopropyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H19N5S +CH$EXACT_MASS: 253.136116608 +CH$SMILES: CSC1=NC(NC2CC2)=NC(NC(C)(C)C)=N1 +CH$IUPAC: InChI=1S/C11H19N5S/c1-11(2,3)16-9-13-8(12-7-5-6-7)14-10(15-9)17-4/h7H,5-6H2,1-4H3,(H2,12,13,14,15,16) +CH$LINK: CAS 28159-98-0 +CH$LINK: CHEBI 5962 +CH$LINK: KEGG C10927 +CH$LINK: PUBCHEM CID:91590 +CH$LINK: INCHIKEY HDHLIWCXDDZUFH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82701 +CH$LINK: COMPTOX DTXSID3032416 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.360 min +MS$FOCUSED_ION: BASE_PEAK 254.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 254.1434 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30237826 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-2900000000-186bfeb4a583117680c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.8 + 57.0696 C4H9+ 1 57.0699 -4.38 + 58.0649 C3H8N+ 1 58.0651 -4.29 + 68.0241 C2H2N3+ 1 68.0243 -2.59 + 74.0058 C2H4NS+ 1 74.0059 -1.68 + 81.0447 C4H5N2+ 1 81.0447 0.08 + 83.0603 C4H7N2+ 1 83.0604 -0.71 + 87.0263 C4H7S+ 1 87.0263 -0.03 + 91.0324 C2H7N2S+ 1 91.0324 -0.48 + 108.0556 C5H6N3+ 1 108.0556 -0.42 + 114.0372 C5H8NS+ 1 114.0372 -0.19 + 116.0276 C3H6N3S+ 1 116.0277 -0.59 + 125.0821 C5H9N4+ 1 125.0822 -0.31 + 150.0774 C6H8N5+ 1 150.0774 -0.25 + 152.0929 C6H10N5+ 1 152.0931 -0.86 + 156.0338 C4H6N5S+ 1 156.0338 -0.29 + 156.0589 C6H10N3S+ 1 156.059 -0.43 + 158.0494 C4H8N5S+ 1 158.0495 -0.78 + 170.0495 C5H8N5S+ 1 170.0495 0.13 + 171.0699 C6H11N4S+ 1 171.0699 -0.15 + 183.0569 C6H9N5S+ 1 183.0573 -2.21 + 198.0808 C7H12N5S+ 1 198.0808 -0.19 + 254.143 C11H20N5S+ 1 254.1434 -1.69 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 56.0492 126952.1 44 + 57.0696 31694.5 11 + 58.0649 32918 11 + 68.0241 23636 8 + 74.0058 39995.1 14 + 81.0447 22126.7 7 + 83.0603 378875.4 134 + 87.0263 25617.6 9 + 91.0324 577409 204 + 108.0556 320434.4 113 + 114.0372 57246.2 20 + 116.0276 148224.5 52 + 125.0821 219694.7 77 + 150.0774 142663.9 50 + 152.0929 12088.1 4 + 156.0338 49215.6 17 + 156.0589 228862.5 80 + 158.0494 13263.2 4 + 170.0495 53038.3 18 + 171.0699 31554 11 + 183.0569 4063.9 1 + 198.0808 2824292 999 + 254.143 25753.6 9 +// diff --git a/UFZ/MSBNK-UFZ-WANA023201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA023201AD6CPH.txt new file mode 100644 index 00000000000..cda5ef310c4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA023201AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA023201AD6CPH +RECORD_TITLE: Propiconazole; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propiconazole +CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H17Cl2N3O2 +CH$EXACT_MASS: 341.069782144 +CH$SMILES: CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +CH$LINK: CAS 60207-90-1 +CH$LINK: CHEBI 8489 +CH$LINK: KEGG C11121 +CH$LINK: PUBCHEM CID:43234 +CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 39402 +CH$LINK: COMPTOX DTXSID8024280 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.449 min +MS$FOCUSED_ION: BASE_PEAK 320.1532 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.0771 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3469561.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0009000000-37c1396db55f88e12c8e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 342.0771 C15H18Cl2N3O2+ 1 342.0771 0.23 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 342.0771 235839.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA023203B085PH.txt b/UFZ/MSBNK-UFZ-WANA023203B085PH.txt new file mode 100644 index 00000000000..41cbdc509f7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA023203B085PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA023203B085PH +RECORD_TITLE: Propiconazole; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propiconazole +CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H17Cl2N3O2 +CH$EXACT_MASS: 341.069782144 +CH$SMILES: CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +CH$LINK: CAS 60207-90-1 +CH$LINK: CHEBI 8489 +CH$LINK: KEGG C11121 +CH$LINK: PUBCHEM CID:43234 +CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 39402 +CH$LINK: COMPTOX DTXSID8024280 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.449 min +MS$FOCUSED_ION: BASE_PEAK 320.1532 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.0771 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3469561.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0009000000-7bdfcba5d2116bf7b0be +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0699 C5H9+ 1 69.0699 -0.19 + 70.0399 C2H4N3+ 1 70.04 -0.76 + 158.9766 C7H5Cl2+ 1 158.9763 2.06 + 169.007 C14H+ 1 169.0073 -1.71 + 204.9818 C8H7Cl2O2+ 1 204.9818 0.21 + 273.0446 C13H15Cl2O2+ 1 273.0444 0.79 + 342.0774 C15H18Cl2N3O2+ 1 342.0771 1.12 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 69.0699 12068.5 47 + 70.0399 2852 11 + 158.9766 11340.3 44 + 169.007 1205 4 + 204.9818 5057.2 19 + 273.0446 4044.1 15 + 342.0774 256234.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA023205070APH.txt b/UFZ/MSBNK-UFZ-WANA023205070APH.txt new file mode 100644 index 00000000000..624a0fdd5e3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA023205070APH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA023205070APH +RECORD_TITLE: Propiconazole; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propiconazole +CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H17Cl2N3O2 +CH$EXACT_MASS: 341.069782144 +CH$SMILES: CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +CH$LINK: CAS 60207-90-1 +CH$LINK: CHEBI 8489 +CH$LINK: KEGG C11121 +CH$LINK: PUBCHEM CID:43234 +CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 39402 +CH$LINK: COMPTOX DTXSID8024280 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.449 min +MS$FOCUSED_ION: BASE_PEAK 320.1532 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.0771 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3469561.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05mo-7928000000-74d6c7a059800153206e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0699 C5H9+ 1 69.0699 0.14 + 70.04 C2H4N3+ 1 70.04 0.11 + 158.9767 C7H5Cl2+ 1 158.9763 2.83 + 172.9919 C8H7Cl2+ 1 172.9919 -0.05 + 186.9716 C8H5Cl2O+ 1 186.9712 2.38 + 204.9823 C8H7Cl2O2+ 1 204.9818 2.59 + 259.0293 C12H13Cl2O2+ 1 259.0287 2.27 + 273.0449 C13H15Cl2O2+ 1 273.0444 1.91 + 342.0775 C15H18Cl2N3O2+ 1 342.0771 1.3 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 69.0699 96523.9 716 + 70.04 10157.8 75 + 158.9767 117701.7 874 + 172.9919 2439.5 18 + 186.9716 15240.7 113 + 204.9823 22657.1 168 + 259.0293 6173.4 45 + 273.0449 6256.8 46 + 342.0775 134513.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0232213166PH.txt b/UFZ/MSBNK-UFZ-WANA0232213166PH.txt new file mode 100644 index 00000000000..f013413889b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0232213166PH.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-UFZ-WANA0232213166PH +RECORD_TITLE: Propiconazole; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propiconazole +CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H17Cl2N3O2 +CH$EXACT_MASS: 341.069782144 +CH$SMILES: CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +CH$LINK: CAS 60207-90-1 +CH$LINK: CHEBI 8489 +CH$LINK: KEGG C11121 +CH$LINK: PUBCHEM CID:43234 +CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 39402 +CH$LINK: COMPTOX DTXSID8024280 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.379 min +MS$FOCUSED_ION: BASE_PEAK 342.0781 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.0771 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25838802 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-1900000000-12af26e39292cdd65c63 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -2.81 + 69.0697 C5H9+ 1 69.0699 -3.18 + 70.0398 C2H4N3+ 1 70.04 -3.07 + 122.9995 C7H4Cl+ 1 122.9996 -1.15 + 139.0062 C6H4ClN2+ 1 139.0058 3.08 + 146.9757 C6H5Cl2+ 1 146.9763 -4.09 + 152.0019 C8H5ClO+ 1 152.0023 -3.16 + 158.9762 C7H5Cl2+ 1 158.9763 -0.7 + 172.9554 C7H3Cl2O+ 1 172.9555 -0.72 + 186.971 C8H5Cl2O+ 1 186.9712 -0.88 + 190.9659 C7H5Cl2O2+ 1 190.9661 -0.96 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 67.054 17173.4 6 + 69.0697 527932.5 188 + 70.0398 49782.3 17 + 122.9995 19589 7 + 139.0062 8106.7 2 + 146.9757 11401.9 4 + 152.0019 6086.7 2 + 158.9762 2790673 999 + 172.9554 308975.2 110 + 186.971 30873.7 11 + 190.9659 52065.5 18 +// diff --git a/UFZ/MSBNK-UFZ-WANA0232237762PH.txt b/UFZ/MSBNK-UFZ-WANA0232237762PH.txt new file mode 100644 index 00000000000..abd825f5878 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0232237762PH.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-UFZ-WANA0232237762PH +RECORD_TITLE: Propiconazole; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propiconazole +CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H17Cl2N3O2 +CH$EXACT_MASS: 341.069782144 +CH$SMILES: CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +CH$LINK: CAS 60207-90-1 +CH$LINK: CHEBI 8489 +CH$LINK: KEGG C11121 +CH$LINK: PUBCHEM CID:43234 +CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 39402 +CH$LINK: COMPTOX DTXSID8024280 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.379 min +MS$FOCUSED_ION: BASE_PEAK 342.0781 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.0771 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25838802 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-1900000000-372d03986d6b6e22964b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0541 C5H7+ 1 67.0542 -2.47 + 69.0697 C5H9+ 1 69.0699 -2.62 + 70.0398 C2H4N3+ 1 70.04 -2.53 + 98.9995 C5H4Cl+ 1 98.9996 -1.16 + 122.9996 C7H4Cl+ 1 122.9996 -0.28 + 124.0073 C7H5Cl+ 1 124.0074 -1.02 + 132.9604 C5H3Cl2+ 1 132.9606 -1.82 + 139.0058 C6H4ClN2+ 2 139.0058 0.66 + 146.977 C6H5Cl2+ 1 146.9763 4.74 + 152.0022 C8H5ClO+ 2 152.0023 -1.15 + 158.9762 C7H5Cl2+ 1 158.9763 -0.22 + 169.0081 C14H+ 1 169.0073 4.98 + 172.9555 C7H3Cl2O+ 1 172.9555 -0.2 + 172.9666 C6H3Cl2N2+ 2 172.9668 -1.01 + 186.9713 C8H5Cl2O+ 1 186.9712 0.34 + 190.966 C7H5Cl2O2+ 1 190.9661 -0.72 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 67.0541 12128.7 6 + 69.0697 231173.1 125 + 70.0398 40180.5 21 + 98.9995 6697.6 3 + 122.9996 49484.9 26 + 124.0073 19647.7 10 + 132.9604 4883.3 2 + 139.0058 10093.1 5 + 146.977 6262.1 3 + 152.0022 7203.4 3 + 158.9762 1843403.5 999 + 169.0081 5093.5 2 + 172.9555 219839.7 119 + 172.9666 27076.5 14 + 186.9713 6392.7 3 + 190.966 18214.9 9 +// diff --git a/UFZ/MSBNK-UFZ-WANA023225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA023225AF82PH.txt new file mode 100644 index 00000000000..50e61c6651f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA023225AF82PH.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-UFZ-WANA023225AF82PH +RECORD_TITLE: Propiconazole; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propiconazole +CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H17Cl2N3O2 +CH$EXACT_MASS: 341.069782144 +CH$SMILES: CCCC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3 +CH$LINK: CAS 60207-90-1 +CH$LINK: CHEBI 8489 +CH$LINK: KEGG C11121 +CH$LINK: PUBCHEM CID:43234 +CH$LINK: INCHIKEY STJLVHWMYQXCPB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 39402 +CH$LINK: COMPTOX DTXSID8024280 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.379 min +MS$FOCUSED_ION: BASE_PEAK 342.0781 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.0771 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25838802 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0900000000-5170a9649f37cdea8dd1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0539 C5H7+ 1 67.0542 -4.29 + 69.0697 C5H9+ 1 69.0699 -2.62 + 70.0398 C2H4N3+ 1 70.04 -2.53 + 98.9996 C5H4Cl+ 1 98.9996 -0.54 + 122.9995 C7H4Cl+ 1 122.9996 -0.59 + 124.0074 C7H5Cl+ 1 124.0074 -0.41 + 132.9606 C5H3Cl2+ 1 132.9606 -0.55 + 139.0059 C6H4ClN2+ 2 139.0058 0.77 + 152.0024 C8H5ClO+ 2 152.0023 0.25 + 158.9762 C7H5Cl2+ 1 158.9763 -0.31 + 169.0068 C14H+ 1 169.0073 -2.87 + 172.9555 C7H3Cl2O+ 1 172.9555 -0.28 + 172.9666 C6H3Cl2N2+ 2 172.9668 -0.83 + 190.9659 C7H5Cl2O2+ 1 190.9661 -1.28 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 67.0539 3768.4 5 + 69.0697 61923.1 82 + 70.0398 17140.4 22 + 98.9996 9271.4 12 + 122.9995 64755.2 86 + 124.0074 22769 30 + 132.9606 8721.5 11 + 139.0059 6108.4 8 + 152.0024 3928.6 5 + 158.9762 746824.9 999 + 169.0068 1334.3 1 + 172.9555 94749.7 126 + 172.9666 36212.4 48 + 190.9659 2142 2 +// diff --git a/UFZ/MSBNK-UFZ-WANA023401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA023401AD6CPH.txt new file mode 100644 index 00000000000..8d2e520c926 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA023401AD6CPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA023401AD6CPH +RECORD_TITLE: Phantolide; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Phantolide +CH$NAME: 1-(1,1,2,3,3,6-hexamethyl-2H-inden-5-yl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H24O +CH$EXACT_MASS: 244.182715388 +CH$SMILES: CC1C(C)(C)C2=C(C=C(C(C)=O)C(C)=C2)C1(C)C +CH$IUPAC: InChI=1S/C17H24O/c1-10-8-14-15(9-13(10)11(2)18)17(6,7)12(3)16(14,4)5/h8-9,12H,1-7H3 +CH$LINK: CAS 15323-35-0 +CH$LINK: PUBCHEM CID:47167 +CH$LINK: INCHIKEY VDBHOHJWUDKDRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 42929 +CH$LINK: COMPTOX DTXSID9051743 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.870 min +MS$FOCUSED_ION: BASE_PEAK 245.1901 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.19 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9432123 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0090000000-92e413ab8ca41b3b0090 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 175.1115 C12H15O+ 1 175.1117 -1.18 + 189.1271 C13H17O+ 1 189.1274 -1.56 + 201.1629 C15H21+ 1 201.1638 -4.39 + 245.1895 C17H25O+ 1 245.19 -1.82 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 175.1115 5987.7 5 + 189.1271 43940.9 40 + 201.1629 1195.2 1 + 245.1895 1087932.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA023403B085PH.txt b/UFZ/MSBNK-UFZ-WANA023403B085PH.txt new file mode 100644 index 00000000000..40a9815570d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA023403B085PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA023403B085PH +RECORD_TITLE: Phantolide; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Phantolide +CH$NAME: 1-(1,1,2,3,3,6-hexamethyl-2H-inden-5-yl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H24O +CH$EXACT_MASS: 244.182715388 +CH$SMILES: CC1C(C)(C)C2=C(C=C(C(C)=O)C(C)=C2)C1(C)C +CH$IUPAC: InChI=1S/C17H24O/c1-10-8-14-15(9-13(10)11(2)18)17(6,7)12(3)16(14,4)5/h8-9,12H,1-7H3 +CH$LINK: CAS 15323-35-0 +CH$LINK: PUBCHEM CID:47167 +CH$LINK: INCHIKEY VDBHOHJWUDKDRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 42929 +CH$LINK: COMPTOX DTXSID9051743 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.870 min +MS$FOCUSED_ION: BASE_PEAK 245.1901 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.19 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9432123 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0290000000-011b801ec05638668653 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 131.0855 C10H11+ 1 131.0855 -0.44 + 133.1009 C10H13+ 1 133.1012 -1.81 + 175.1114 C12H15O+ 1 175.1117 -1.88 + 189.1271 C13H17O+ 1 189.1274 -1.72 + 201.1639 C15H21+ 1 201.1638 0.47 + 245.1895 C17H25O+ 1 245.19 -2.01 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 131.0855 2955.9 2 + 133.1009 3564 3 + 175.1114 20231.5 20 + 189.1271 212809.6 214 + 201.1639 2241.9 2 + 245.1895 990127.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA023405070APH.txt b/UFZ/MSBNK-UFZ-WANA023405070APH.txt new file mode 100644 index 00000000000..33cb276f5cd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA023405070APH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA023405070APH +RECORD_TITLE: Phantolide; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Phantolide +CH$NAME: 1-(1,1,2,3,3,6-hexamethyl-2H-inden-5-yl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H24O +CH$EXACT_MASS: 244.182715388 +CH$SMILES: CC1C(C)(C)C2=C(C=C(C(C)=O)C(C)=C2)C1(C)C +CH$IUPAC: InChI=1S/C17H24O/c1-10-8-14-15(9-13(10)11(2)18)17(6,7)12(3)16(14,4)5/h8-9,12H,1-7H3 +CH$LINK: CAS 15323-35-0 +CH$LINK: PUBCHEM CID:47167 +CH$LINK: INCHIKEY VDBHOHJWUDKDRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 42929 +CH$LINK: COMPTOX DTXSID9051743 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.870 min +MS$FOCUSED_ION: BASE_PEAK 245.1901 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.19 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9432123 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000b-0980000000-9adea08b3a1f8432c795 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 131.0855 C10H11+ 1 131.0855 -0.44 + 133.1011 C10H13+ 1 133.1012 -0.44 + 145.1013 C11H13+ 1 145.1012 0.83 + 175.1116 C12H15O+ 1 175.1117 -0.57 + 187.1483 C14H19+ 1 187.1481 1.13 + 189.1273 C13H17O+ 1 189.1274 -0.27 + 201.1636 C15H21+ 1 201.1638 -1.05 + 245.1898 C17H25O+ 1 245.19 -0.64 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 131.0855 12272.3 22 + 133.1011 11661.8 21 + 145.1013 1940.7 3 + 175.1116 73914.3 137 + 187.1483 3470.6 6 + 189.1273 492331.1 913 + 201.1636 8679.3 16 + 245.1898 538384.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0234213166PH.txt b/UFZ/MSBNK-UFZ-WANA0234213166PH.txt new file mode 100644 index 00000000000..c1cb7cdeca7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0234213166PH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA0234213166PH +RECORD_TITLE: Phantolide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Phantolide +CH$NAME: 1-(1,1,2,3,3,6-hexamethyl-2H-inden-5-yl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H24O +CH$EXACT_MASS: 244.182715388 +CH$SMILES: CC1C(C)(C)C2=C(C=C(C(C)=O)C(C)=C2)C1(C)C +CH$IUPAC: InChI=1S/C17H24O/c1-10-8-14-15(9-13(10)11(2)18)17(6,7)12(3)16(14,4)5/h8-9,12H,1-7H3 +CH$LINK: CAS 15323-35-0 +CH$LINK: PUBCHEM CID:47167 +CH$LINK: INCHIKEY VDBHOHJWUDKDRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 42929 +CH$LINK: COMPTOX DTXSID9051743 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.829 min +MS$FOCUSED_ION: BASE_PEAK 245.1905 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.19 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11922911 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0900000000-b7a45c1d90d35787ce19 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0698 C7H9+ 1 93.0699 -0.9 + 105.0696 C8H9+ 1 105.0699 -2.33 + 107.0856 C8H11+ 1 107.0855 0.27 + 119.0852 C9H11+ 1 119.0855 -2.51 + 129.0693 C10H9+ 1 129.0699 -4.34 + 131.0852 C10H11+ 1 131.0855 -2.41 + 132.093 C10H12+ 1 132.0934 -2.5 + 133.1009 C10H13+ 1 133.1012 -2.36 + 142.0774 C11H10+ 1 142.0777 -2.36 + 145.1009 C11H13+ 1 145.1012 -2.22 + 147.0801 C10H11O+ 1 147.0804 -2.24 + 147.1164 C11H15+ 1 147.1168 -2.61 + 157.1005 C12H13+ 1 157.1012 -4.17 + 159.0804 C11H11O+ 1 159.0804 -0.04 + 160.088 C11H12O+ 1 160.0883 -1.47 + 161.096 C11H13O+ 1 161.0961 -0.42 + 175.1113 C12H15O+ 1 175.1117 -2.35 + 189.1266 C13H17O+ 1 189.1274 -4.07 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 93.0698 1897.2 3 + 105.0696 27014.6 48 + 107.0856 2984.8 5 + 119.0852 77233.3 138 + 129.0693 2859.2 5 + 131.0852 3658.4 6 + 132.093 3784.2 6 + 133.1009 87203.6 155 + 142.0774 2034.4 3 + 145.1009 2143 3 + 147.0801 137361.7 245 + 147.1164 33415.4 59 + 157.1005 4315.7 7 + 159.0804 3011.2 5 + 160.088 8570.2 15 + 161.096 4692.4 8 + 175.1113 558817.9 999 + 189.1266 3512.1 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA0234237762PH.txt b/UFZ/MSBNK-UFZ-WANA0234237762PH.txt new file mode 100644 index 00000000000..d28b21fbc8b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0234237762PH.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-UFZ-WANA0234237762PH +RECORD_TITLE: Phantolide; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Phantolide +CH$NAME: 1-(1,1,2,3,3,6-hexamethyl-2H-inden-5-yl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H24O +CH$EXACT_MASS: 244.182715388 +CH$SMILES: CC1C(C)(C)C2=C(C=C(C(C)=O)C(C)=C2)C1(C)C +CH$IUPAC: InChI=1S/C17H24O/c1-10-8-14-15(9-13(10)11(2)18)17(6,7)12(3)16(14,4)5/h8-9,12H,1-7H3 +CH$LINK: CAS 15323-35-0 +CH$LINK: PUBCHEM CID:47167 +CH$LINK: INCHIKEY VDBHOHJWUDKDRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 42929 +CH$LINK: COMPTOX DTXSID9051743 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.829 min +MS$FOCUSED_ION: BASE_PEAK 245.1905 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.19 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11922911 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00os-0900000000-79f70912d51616b2292c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0541 C7H7+ 1 91.0542 -1.82 + 93.0696 C7H9+ 1 93.0699 -3.11 + 105.0696 C8H9+ 1 105.0699 -2.19 + 107.0852 C8H11+ 1 107.0855 -2.72 + 119.0853 C9H11+ 1 119.0855 -2.06 + 129.0696 C10H9+ 1 129.0699 -1.86 + 131.0852 C10H11+ 1 131.0855 -2.17 + 132.0932 C10H12+ 1 132.0934 -1.34 + 133.0647 C9H9O+ 1 133.0648 -0.46 + 133.1009 C10H13+ 1 133.1012 -2.25 + 142.0773 C11H10+ 1 142.0777 -2.69 + 143.0855 C11H11+ 1 143.0855 -0.43 + 145.1012 C11H13+ 1 145.1012 -0.01 + 147.0801 C10H11O+ 1 147.0804 -2.03 + 147.1164 C11H15+ 1 147.1168 -2.61 + 157.1014 C12H13+ 1 157.1012 1.27 + 159.0799 C11H11O+ 1 159.0804 -3.21 + 160.0881 C11H12O+ 1 160.0883 -1.19 + 175.1114 C12H15O+ 1 175.1117 -2.09 + 189.1271 C13H17O+ 1 189.1274 -1.33 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 91.0541 4611.2 26 + 93.0696 3066.3 17 + 105.0696 37137.4 209 + 107.0852 5178.1 29 + 119.0853 101995.9 575 + 129.0696 8313.9 46 + 131.0852 14790.8 83 + 132.0932 5641.9 31 + 133.0647 4555 25 + 133.1009 44411 250 + 142.0773 2779.6 15 + 143.0855 4691.5 26 + 145.1012 3245.3 18 + 147.0801 97806.5 551 + 147.1164 22873.4 128 + 157.1014 2626.1 14 + 159.0799 3312.3 18 + 160.0881 7492.3 42 + 175.1114 177172.5 999 + 189.1271 5023.1 28 +// diff --git a/UFZ/MSBNK-UFZ-WANA023425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA023425AF82PH.txt new file mode 100644 index 00000000000..1b55a6d9774 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA023425AF82PH.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-UFZ-WANA023425AF82PH +RECORD_TITLE: Phantolide; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Phantolide +CH$NAME: 1-(1,1,2,3,3,6-hexamethyl-2H-inden-5-yl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H24O +CH$EXACT_MASS: 244.182715388 +CH$SMILES: CC1C(C)(C)C2=C(C=C(C(C)=O)C(C)=C2)C1(C)C +CH$IUPAC: InChI=1S/C17H24O/c1-10-8-14-15(9-13(10)11(2)18)17(6,7)12(3)16(14,4)5/h8-9,12H,1-7H3 +CH$LINK: CAS 15323-35-0 +CH$LINK: PUBCHEM CID:47167 +CH$LINK: INCHIKEY VDBHOHJWUDKDRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 42929 +CH$LINK: COMPTOX DTXSID9051743 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.829 min +MS$FOCUSED_ION: BASE_PEAK 245.1905 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.19 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11922911 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-016r-0900000000-6e60c67db642d6ab721b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0541 C7H7+ 1 91.0542 -1.82 + 93.0697 C7H9+ 1 93.0699 -1.39 + 105.0696 C8H9+ 1 105.0699 -2.33 + 107.0853 C8H11+ 1 107.0855 -1.79 + 119.0853 C9H11+ 1 119.0855 -2.19 + 129.0696 C10H9+ 1 129.0699 -2.21 + 131.0852 C10H11+ 1 131.0855 -2.41 + 132.0934 C10H12+ 1 132.0934 0.5 + 133.0646 C9H9O+ 1 133.0648 -1.61 + 133.1009 C10H13+ 1 133.1012 -2.13 + 142.0773 C11H10+ 1 142.0777 -2.69 + 143.0851 C11H11+ 1 143.0855 -3.1 + 145.1012 C11H13+ 1 145.1012 0.2 + 147.0801 C10H11O+ 1 147.0804 -2.13 + 147.1162 C11H15+ 1 147.1168 -4.27 + 159.0799 C11H11O+ 1 159.0804 -3.11 + 160.0883 C11H12O+ 1 160.0883 -0.05 + 175.1113 C12H15O+ 1 175.1117 -2.26 + 189.1273 C13H17O+ 1 189.1274 -0.44 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 91.0541 10126.4 135 + 93.0697 3331 44 + 105.0696 35846.8 480 + 107.0853 4047.4 54 + 119.0853 74574.2 999 + 129.0696 11810.4 158 + 131.0852 15297.8 204 + 132.0934 6009.9 80 + 133.0646 8254.6 110 + 133.1009 13051.4 174 + 142.0773 2364 31 + 143.0851 6364.3 85 + 145.1012 3023.2 40 + 147.0801 34799.6 466 + 147.1162 5514.8 73 + 159.0799 3903.8 52 + 160.0883 2841.8 38 + 175.1113 29394.1 393 + 189.1273 5063.4 67 +// diff --git a/UFZ/MSBNK-UFZ-WANA023511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA023511C9CFPH.txt new file mode 100644 index 00000000000..5d068f5c8a4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA023511C9CFPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA023511C9CFPH +RECORD_TITLE: Diclofenac; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diclofenac +CH$NAME: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H11Cl2NO2 +CH$EXACT_MASS: 295.016683952 +CH$SMILES: OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1 +CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +CH$LINK: CAS 15307-86-5 +CH$LINK: CHEBI 47381 +CH$LINK: KEGG D07816 +CH$LINK: PUBCHEM CID:3033 +CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2925 +CH$LINK: COMPTOX DTXSID6022923 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.070 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.024 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 101878.37 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0090000000-c65741235e3396086fc9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 214.0427 C13H9ClN+ 1 214.0418 4.31 + 215.0505 C13H10ClN+ 1 215.0496 4.02 + 250.0194 C13H10Cl2N+ 1 250.0185 3.49 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 214.0427 26627.5 172 + 215.0505 154000.3 999 + 250.0194 12363.8 80 +// diff --git a/UFZ/MSBNK-UFZ-WANA023513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA023513D9F1PH.txt new file mode 100644 index 00000000000..3986e541ddb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA023513D9F1PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA023513D9F1PH +RECORD_TITLE: Diclofenac; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diclofenac +CH$NAME: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H11Cl2NO2 +CH$EXACT_MASS: 295.016683952 +CH$SMILES: OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1 +CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +CH$LINK: CAS 15307-86-5 +CH$LINK: CHEBI 47381 +CH$LINK: KEGG D07816 +CH$LINK: PUBCHEM CID:3033 +CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2925 +CH$LINK: COMPTOX DTXSID6022923 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.070 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.024 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 101878.37 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-02t9-0090000000-0b4dc1d28c374fd1b4e2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 180.0812 C13H10N+ 1 180.0808 2.14 + 214.0425 C13H9ClN+ 1 214.0418 3.31 + 215.0502 C13H10ClN+ 1 215.0496 2.74 + 250.0194 C13H10Cl2N+ 1 250.0185 3.74 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 180.0812 2799.7 9 + 214.0425 192888.7 665 + 215.0502 289617.1 999 + 250.0194 5231.5 18 +// diff --git a/UFZ/MSBNK-UFZ-WANA0235155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0235155BE0PH.txt new file mode 100644 index 00000000000..e2f7286753a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0235155BE0PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA0235155BE0PH +RECORD_TITLE: Diclofenac; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diclofenac +CH$NAME: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H11Cl2NO2 +CH$EXACT_MASS: 295.016683952 +CH$SMILES: OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1 +CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +CH$LINK: CAS 15307-86-5 +CH$LINK: CHEBI 47381 +CH$LINK: KEGG D07816 +CH$LINK: PUBCHEM CID:3033 +CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2925 +CH$LINK: COMPTOX DTXSID6022923 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.070 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.024 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 101878.37 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-4854362d6ccfd47575e1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 180.0808 C13H10N+ 1 180.0808 0.37 + 214.0419 C13H9ClN+ 1 214.0418 0.68 + 215.0497 C13H10ClN+ 1 215.0496 0.33 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 180.0808 6976.4 18 + 214.0419 368559.7 999 + 215.0497 138588.2 375 +// diff --git a/UFZ/MSBNK-UFZ-WANA0235213166PH.txt b/UFZ/MSBNK-UFZ-WANA0235213166PH.txt new file mode 100644 index 00000000000..62d87b87c12 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0235213166PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA0235213166PH +RECORD_TITLE: Diclofenac; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diclofenac +CH$NAME: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H11Cl2NO2 +CH$EXACT_MASS: 295.016683952 +CH$SMILES: OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1 +CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +CH$LINK: CAS 15307-86-5 +CH$LINK: CHEBI 47381 +CH$LINK: KEGG D07816 +CH$LINK: PUBCHEM CID:3033 +CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2925 +CH$LINK: COMPTOX DTXSID6022923 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.203 min +MS$FOCUSED_ION: BASE_PEAK 296.0251 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.024 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8664442 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-7ec3c701bb33d71cebb9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 180.0808 C13H10N+ 1 180.0808 0.31 + 214.0418 C13H9ClN+ 1 214.0418 0.19 + 215.0496 C13H10ClN+ 1 215.0496 0.05 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 180.0808 9170.6 23 + 214.0418 394857.9 999 + 215.0496 34093.7 86 +// diff --git a/UFZ/MSBNK-UFZ-WANA0235237762PH.txt b/UFZ/MSBNK-UFZ-WANA0235237762PH.txt new file mode 100644 index 00000000000..54fd611c402 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0235237762PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA0235237762PH +RECORD_TITLE: Diclofenac; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diclofenac +CH$NAME: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H11Cl2NO2 +CH$EXACT_MASS: 295.016683952 +CH$SMILES: OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1 +CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +CH$LINK: CAS 15307-86-5 +CH$LINK: CHEBI 47381 +CH$LINK: KEGG D07816 +CH$LINK: PUBCHEM CID:3033 +CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2925 +CH$LINK: COMPTOX DTXSID6022923 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.203 min +MS$FOCUSED_ION: BASE_PEAK 296.0251 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.024 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8664442 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-d04970323291dce916ec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 178.0659 C13H8N+ 1 178.0651 4.42 + 179.0737 C13H9N+ 1 179.073 4.22 + 180.0816 C13H10N+ 1 180.0808 4.46 + 214.0427 C13H9ClN+ 1 214.0418 4.18 + 215.0504 C13H10ClN+ 1 215.0496 3.46 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 178.0659 3248.6 5 + 179.0737 5884.6 9 + 180.0816 15470.7 24 + 214.0427 619698.7 999 + 215.0504 10774.8 17 +// diff --git a/UFZ/MSBNK-UFZ-WANA023525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA023525AF82PH.txt new file mode 100644 index 00000000000..c538f49ca29 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA023525AF82PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA023525AF82PH +RECORD_TITLE: Diclofenac; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diclofenac +CH$NAME: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H11Cl2NO2 +CH$EXACT_MASS: 295.016683952 +CH$SMILES: OC(=O)CC1=C(NC2=C(Cl)C=CC=C2Cl)C=CC=C1 +CH$IUPAC: InChI=1S/C14H11Cl2NO2/c15-10-5-3-6-11(16)14(10)17-12-7-2-1-4-9(12)8-13(18)19/h1-7,17H,8H2,(H,18,19) +CH$LINK: CAS 15307-86-5 +CH$LINK: CHEBI 47381 +CH$LINK: KEGG D07816 +CH$LINK: PUBCHEM CID:3033 +CH$LINK: INCHIKEY DCOPUUMXTXDBNB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2925 +CH$LINK: COMPTOX DTXSID6022923 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.203 min +MS$FOCUSED_ION: BASE_PEAK 296.0251 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.024 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8664442 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-d08607f17600320475b0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 178.0659 C13H8N+ 1 178.0651 4.25 + 179.0738 C13H9N+ 1 179.073 4.65 + 214.0426 C13H9ClN+ 1 214.0418 3.89 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 178.0659 7450.8 19 + 179.0738 9306.4 24 + 214.0426 379449.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA025501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA025501AD6CPH.txt new file mode 100644 index 00000000000..bb34195625f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA025501AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA025501AD6CPH +RECORD_TITLE: Metazachlor; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metazachlor +CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H16ClN3O +CH$EXACT_MASS: 277.098189812 +CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl +CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 +CH$LINK: CAS 67129-08-2 +CH$LINK: CHEBI 6798 +CH$LINK: KEGG C10948 +CH$LINK: PUBCHEM CID:49384 +CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 44885 +CH$LINK: COMPTOX DTXSID4058156 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.150 min +MS$FOCUSED_ION: BASE_PEAK 278.1059 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.1055 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18745790 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03e9-0590000000-c8235ce6c77b0bf81a14 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 134.0962 C9H12N+ 1 134.0964 -1.66 + 210.0676 C11H13ClNO+ 1 210.068 -1.82 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 134.0962 279317.1 572 + 210.0676 487475.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA025503B085PH.txt b/UFZ/MSBNK-UFZ-WANA025503B085PH.txt new file mode 100644 index 00000000000..2fb072a70be --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA025503B085PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA025503B085PH +RECORD_TITLE: Metazachlor; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metazachlor +CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H16ClN3O +CH$EXACT_MASS: 277.098189812 +CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl +CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 +CH$LINK: CAS 67129-08-2 +CH$LINK: CHEBI 6798 +CH$LINK: KEGG C10948 +CH$LINK: PUBCHEM CID:49384 +CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 44885 +CH$LINK: COMPTOX DTXSID4058156 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.150 min +MS$FOCUSED_ION: BASE_PEAK 278.1059 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.1055 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18745790 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03e9-0790000000-2af05d7a5dd41174b03c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 134.0962 C9H12N+ 1 134.0964 -1.32 + 210.0677 C11H13ClNO+ 1 210.068 -1.38 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 134.0962 366019.1 824 + 210.0677 443413.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA025505070APH.txt b/UFZ/MSBNK-UFZ-WANA025505070APH.txt new file mode 100644 index 00000000000..77e35f3d2a7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA025505070APH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA025505070APH +RECORD_TITLE: Metazachlor; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metazachlor +CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H16ClN3O +CH$EXACT_MASS: 277.098189812 +CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl +CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 +CH$LINK: CAS 67129-08-2 +CH$LINK: CHEBI 6798 +CH$LINK: KEGG C10948 +CH$LINK: PUBCHEM CID:49384 +CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 44885 +CH$LINK: COMPTOX DTXSID4058156 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.150 min +MS$FOCUSED_ION: BASE_PEAK 278.1059 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.1055 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18745790 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0930000000-297cfbda31a5914471df +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 134.0965 C9H12N+ 1 134.0964 0.27 + 210.068 C11H13ClNO+ 1 210.068 0.14 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 134.0965 556938.3 999 + 210.068 229408.6 411 +// diff --git a/UFZ/MSBNK-UFZ-WANA025511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA025511C9CFPH.txt new file mode 100644 index 00000000000..3ffa5f61658 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA025511C9CFPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA025511C9CFPH +RECORD_TITLE: Metazachlor; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metazachlor +CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H16ClN3O +CH$EXACT_MASS: 277.098189812 +CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl +CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 +CH$LINK: CAS 67129-08-2 +CH$LINK: CHEBI 6798 +CH$LINK: KEGG C10948 +CH$LINK: PUBCHEM CID:49384 +CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 44885 +CH$LINK: COMPTOX DTXSID4058156 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.135 min +MS$FOCUSED_ION: BASE_PEAK 278.1061 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.1055 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 23225928 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-448c3d789f09847bdf68 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 76.9788 C2H2ClO+ 1 76.9789 -1.47 + 134.0962 C9H12N+ 1 134.0964 -1.32 + 210.0678 C11H13ClNO+ 1 210.068 -1.12 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 76.9788 10026.5 3 + 134.0962 2842200 999 + 210.0678 244123.6 85 +// diff --git a/UFZ/MSBNK-UFZ-WANA025513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA025513D9F1PH.txt new file mode 100644 index 00000000000..2eab4acb43a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA025513D9F1PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA025513D9F1PH +RECORD_TITLE: Metazachlor; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metazachlor +CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H16ClN3O +CH$EXACT_MASS: 277.098189812 +CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl +CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 +CH$LINK: CAS 67129-08-2 +CH$LINK: CHEBI 6798 +CH$LINK: KEGG C10948 +CH$LINK: PUBCHEM CID:49384 +CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 44885 +CH$LINK: COMPTOX DTXSID4058156 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.135 min +MS$FOCUSED_ION: BASE_PEAK 278.1061 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.1055 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 23225928 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-329a21a15b70481a696f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 76.9786 C2H2ClO+ 1 76.9789 -3.35 + 134.0961 C9H12N+ 1 134.0964 -2.23 + 210.0676 C11H13ClNO+ 1 210.068 -1.99 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 76.9786 17338 8 + 134.0961 2020047.8 999 + 210.0676 24895.1 12 +// diff --git a/UFZ/MSBNK-UFZ-WANA0255155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0255155BE0PH.txt new file mode 100644 index 00000000000..35985798f0d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0255155BE0PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA0255155BE0PH +RECORD_TITLE: Metazachlor; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metazachlor +CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H16ClN3O +CH$EXACT_MASS: 277.098189812 +CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl +CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 +CH$LINK: CAS 67129-08-2 +CH$LINK: CHEBI 6798 +CH$LINK: KEGG C10948 +CH$LINK: PUBCHEM CID:49384 +CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 44885 +CH$LINK: COMPTOX DTXSID4058156 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.135 min +MS$FOCUSED_ION: BASE_PEAK 278.1061 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.1055 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 23225928 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-5bcd724b1a5f2aba22b9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 76.9788 C2H2ClO+ 1 76.9789 -1.47 + 134.0963 C9H12N+ 1 134.0964 -0.98 + 210.0678 C11H13ClNO+ 1 210.068 -1.05 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 76.9788 15407.7 14 + 134.0963 1069040.1 999 + 210.0678 2049 1 +// diff --git a/UFZ/MSBNK-UFZ-WANA0255213166PH.txt b/UFZ/MSBNK-UFZ-WANA0255213166PH.txt new file mode 100644 index 00000000000..c256e0e6f1e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0255213166PH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA0255213166PH +RECORD_TITLE: Metazachlor; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metazachlor +CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H16ClN3O +CH$EXACT_MASS: 277.098189812 +CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl +CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 +CH$LINK: CAS 67129-08-2 +CH$LINK: CHEBI 6798 +CH$LINK: KEGG C10948 +CH$LINK: PUBCHEM CID:49384 +CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 44885 +CH$LINK: COMPTOX DTXSID4058156 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.152 min +MS$FOCUSED_ION: BASE_PEAK 278.106 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.1055 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16968030 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-9a467cae22b09cfe977f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 76.9787 C2H2ClO+ 1 76.9789 -1.99 + 105.0698 C8H9+ 1 105.0699 -1.17 + 106.0777 C8H10+ 1 106.0777 0.06 + 107.0853 C8H11+ 1 107.0855 -2.58 + 119.0726 C8H9N+ 1 119.073 -2.68 + 132.0808 C9H10N+ 1 132.0808 0.06 + 133.0762 C8H9N2+ 1 133.076 1.35 + 134.0963 C9H12N+ 1 134.0964 -0.95 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 76.9787 33291.9 18 + 105.0698 81065.3 45 + 106.0777 2308.9 1 + 107.0853 6027.1 3 + 119.0726 3122.5 1 + 132.0808 4547.3 2 + 133.0762 4914.2 2 + 134.0963 1797697.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0255237762PH.txt b/UFZ/MSBNK-UFZ-WANA0255237762PH.txt new file mode 100644 index 00000000000..bf5e34809dd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0255237762PH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA0255237762PH +RECORD_TITLE: Metazachlor; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metazachlor +CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H16ClN3O +CH$EXACT_MASS: 277.098189812 +CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl +CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 +CH$LINK: CAS 67129-08-2 +CH$LINK: CHEBI 6798 +CH$LINK: KEGG C10948 +CH$LINK: PUBCHEM CID:49384 +CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 44885 +CH$LINK: COMPTOX DTXSID4058156 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.152 min +MS$FOCUSED_ION: BASE_PEAK 278.106 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.1055 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16968030 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-2849671bb36015959e0a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 76.9788 C2H2ClO+ 1 76.9789 -1.2 + 79.0542 C6H7+ 1 79.0542 -0.55 + 91.0543 C7H7+ 1 91.0542 0.77 + 103.0542 C8H7+ 1 103.0542 -0.22 + 105.0698 C8H9+ 1 105.0699 -0.37 + 106.0776 C8H10+ 1 106.0777 -1.16 + 107.0854 C8H11+ 1 107.0855 -1.01 + 117.0572 C8H7N+ 1 117.0573 -0.69 + 119.0728 C8H9N+ 1 119.073 -0.95 + 123.0805 C8H11O+ 2 123.0804 0.37 + 132.0808 C9H10N+ 1 132.0808 0.52 + 133.0762 C8H9N2+ 1 133.076 1.35 + 134.0964 C9H12N+ 1 134.0964 -0.27 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 76.9788 15848.8 18 + 79.0542 7088.7 8 + 91.0543 1445.4 1 + 103.0542 3065.5 3 + 105.0698 147977.2 175 + 106.0776 4181.2 4 + 107.0854 6550.2 7 + 117.0572 1070.3 1 + 119.0728 4676 5 + 123.0805 1888.5 2 + 132.0808 6102.8 7 + 133.0762 7991 9 + 134.0964 842951 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA025525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA025525AF82PH.txt new file mode 100644 index 00000000000..31107220984 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA025525AF82PH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA025525AF82PH +RECORD_TITLE: Metazachlor; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metazachlor +CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H16ClN3O +CH$EXACT_MASS: 277.098189812 +CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CCl +CH$IUPAC: InChI=1S/C14H16ClN3O/c1-11-5-3-6-12(2)14(11)18(13(19)9-15)10-17-8-4-7-16-17/h3-8H,9-10H2,1-2H3 +CH$LINK: CAS 67129-08-2 +CH$LINK: CHEBI 6798 +CH$LINK: KEGG C10948 +CH$LINK: PUBCHEM CID:49384 +CH$LINK: INCHIKEY STEPQTYSZVCJPV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 44885 +CH$LINK: COMPTOX DTXSID4058156 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.152 min +MS$FOCUSED_ION: BASE_PEAK 278.106 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.1055 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16968030 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-9047e2221c4aae53a0d7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 76.9788 C2H2ClO+ 1 76.9789 -1.1 + 79.0541 C6H7+ 1 79.0542 -1.51 + 91.0539 C7H7+ 1 91.0542 -3.42 + 103.0542 C8H7+ 1 103.0542 -0.52 + 105.0698 C8H9+ 1 105.0699 -0.95 + 106.0775 C8H10+ 1 106.0777 -2.24 + 107.0853 C8H11+ 1 107.0855 -1.87 + 117.0572 C8H7N+ 1 117.0573 -1.15 + 119.073 C8H9N+ 1 119.073 0.46 + 123.0803 C8H11O+ 1 123.0804 -1.49 + 132.0808 C9H10N+ 1 132.0808 0.41 + 133.0759 C8H9N2+ 1 133.076 -0.83 + 134.0963 C9H12N+ 1 134.0964 -0.72 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 76.9788 11743.8 23 + 79.0541 20193.4 41 + 91.0539 2827.6 5 + 103.0542 11035.3 22 + 105.0698 226906.7 462 + 106.0775 5362.8 10 + 107.0853 7573.9 15 + 117.0572 1688.1 3 + 119.073 5586 11 + 123.0803 2246.8 4 + 132.0808 6311.3 12 + 133.0759 7972.9 16 + 134.0963 489595 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA026701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA026701AD6CPH.txt new file mode 100644 index 00000000000..c4269ad6ee3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA026701AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA026701AD6CPH +RECORD_TITLE: N-Phenyl-1-naphthylamine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Phenyl-1-naphthylamine +CH$NAME: N-phenylnaphthalen-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13N +CH$EXACT_MASS: 219.104799416 +CH$SMILES: N(C1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2 +CH$IUPAC: InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H +CH$LINK: CAS 90-30-2 +CH$LINK: CHEBI 34876 +CH$LINK: KEGG C14405 +CH$LINK: PUBCHEM CID:7013 +CH$LINK: INCHIKEY XQVWYOYUZDUNRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6746 +CH$LINK: COMPTOX DTXSID2025892 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.748 min +MS$FOCUSED_ION: BASE_PEAK 220.1121 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.1121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24356114 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0090000000-6d2275c0f47caa93f018 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 220.1114 C16H14N+ 1 220.1121 -3.01 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 220.1114 6407905 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA026703B085PH.txt b/UFZ/MSBNK-UFZ-WANA026703B085PH.txt new file mode 100644 index 00000000000..0b8c79fa645 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA026703B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA026703B085PH +RECORD_TITLE: N-Phenyl-1-naphthylamine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Phenyl-1-naphthylamine +CH$NAME: N-phenylnaphthalen-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13N +CH$EXACT_MASS: 219.104799416 +CH$SMILES: N(C1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2 +CH$IUPAC: InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H +CH$LINK: CAS 90-30-2 +CH$LINK: CHEBI 34876 +CH$LINK: KEGG C14405 +CH$LINK: PUBCHEM CID:7013 +CH$LINK: INCHIKEY XQVWYOYUZDUNRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6746 +CH$LINK: COMPTOX DTXSID2025892 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.748 min +MS$FOCUSED_ION: BASE_PEAK 220.1121 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.1121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24356114 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0090000000-6d2275c0f47caa93f018 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 220.1114 C16H14N+ 1 220.1121 -3.08 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 220.1114 5876880.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA026705070APH.txt b/UFZ/MSBNK-UFZ-WANA026705070APH.txt new file mode 100644 index 00000000000..43378a8db36 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA026705070APH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA026705070APH +RECORD_TITLE: N-Phenyl-1-naphthylamine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Phenyl-1-naphthylamine +CH$NAME: N-phenylnaphthalen-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13N +CH$EXACT_MASS: 219.104799416 +CH$SMILES: N(C1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2 +CH$IUPAC: InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H +CH$LINK: CAS 90-30-2 +CH$LINK: CHEBI 34876 +CH$LINK: KEGG C14405 +CH$LINK: PUBCHEM CID:7013 +CH$LINK: INCHIKEY XQVWYOYUZDUNRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6746 +CH$LINK: COMPTOX DTXSID2025892 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.748 min +MS$FOCUSED_ION: BASE_PEAK 220.1121 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.1121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24356114 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0090000000-aed1a4fac0d7d89c14d3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0493 C6H6N+ 1 92.0495 -2.13 + 142.0645 C10H8N+ 1 142.0651 -4.56 + 143.0726 C10H9N+ 1 143.073 -2.2 + 220.1114 C16H14N+ 1 220.1121 -3.22 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 92.0493 12362.4 2 + 142.0645 9188.7 1 + 143.0726 33126.3 7 + 220.1114 4648032 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA026711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA026711C9CFPH.txt new file mode 100644 index 00000000000..67d32b5f68c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA026711C9CFPH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA026711C9CFPH +RECORD_TITLE: N-Phenyl-1-naphthylamine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Phenyl-1-naphthylamine +CH$NAME: N-phenylnaphthalen-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13N +CH$EXACT_MASS: 219.104799416 +CH$SMILES: N(C1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2 +CH$IUPAC: InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H +CH$LINK: CAS 90-30-2 +CH$LINK: CHEBI 34876 +CH$LINK: KEGG C14405 +CH$LINK: PUBCHEM CID:7013 +CH$LINK: INCHIKEY XQVWYOYUZDUNRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6746 +CH$LINK: COMPTOX DTXSID2025892 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.742 min +MS$FOCUSED_ION: BASE_PEAK 220.1122 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.1121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21759668 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0190000000-7d4edb28e2b4ae8080ce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0493 C6H6N+ 1 92.0495 -1.77 + 93.0572 C6H7N+ 1 93.0573 -1.35 + 115.054 C9H7+ 1 115.0542 -1.88 + 128.0618 C10H8+ 1 128.0621 -1.66 + 142.0649 C10H8N+ 1 142.0651 -1.83 + 143.0727 C10H9N+ 1 143.073 -1.93 + 203.0852 C16H11+ 1 203.0855 -1.79 + 205.0885 C15H11N+ 1 205.0886 -0.39 + 220.1116 C16H14N+ 1 220.1121 -2.02 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 92.0493 204741 29 + 93.0572 12182 1 + 115.054 22732.1 3 + 128.0618 66994.8 9 + 142.0649 159618 23 + 143.0727 638519.1 92 + 203.0852 31055.7 4 + 205.0885 39293.1 5 + 220.1116 6863427.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA026713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA026713D9F1PH.txt new file mode 100644 index 00000000000..daf4f180761 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA026713D9F1PH.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-UFZ-WANA026713D9F1PH +RECORD_TITLE: N-Phenyl-1-naphthylamine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Phenyl-1-naphthylamine +CH$NAME: N-phenylnaphthalen-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13N +CH$EXACT_MASS: 219.104799416 +CH$SMILES: N(C1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2 +CH$IUPAC: InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H +CH$LINK: CAS 90-30-2 +CH$LINK: CHEBI 34876 +CH$LINK: KEGG C14405 +CH$LINK: PUBCHEM CID:7013 +CH$LINK: INCHIKEY XQVWYOYUZDUNRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6746 +CH$LINK: COMPTOX DTXSID2025892 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.742 min +MS$FOCUSED_ION: BASE_PEAK 220.1122 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.1121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21759668 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dl-1590000000-226777b097aa7ab03055 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0383 C5H5+ 1 65.0386 -4.92 + 92.0493 C6H6N+ 1 92.0495 -1.77 + 93.0571 C6H7N+ 1 93.0573 -2.09 + 104.0491 C7H6N+ 1 104.0495 -3.7 + 115.054 C9H7+ 1 115.0542 -1.81 + 117.07 C9H9+ 1 117.0699 0.83 + 128.0618 C10H8+ 1 128.0621 -1.77 + 142.065 C10H8N+ 1 142.0651 -1.19 + 143.0727 C10H9N+ 1 143.073 -2.03 + 178.0776 C14H10+ 1 178.0777 -0.43 + 193.1008 C15H13+ 1 193.1012 -1.83 + 202.0772 C16H10+ 1 202.0777 -2.49 + 203.0852 C16H11+ 1 203.0855 -1.72 + 204.0805 C15H10N+ 1 204.0808 -1.53 + 204.0932 C16H12+ 1 204.0934 -0.95 + 205.0883 C15H11N+ 1 205.0886 -1.44 + 218.0965 C16H12N+ 1 218.0964 0.32 + 219.1048 C16H13N+ 1 219.1043 2.35 + 220.1116 C16H14N+ 1 220.1121 -2.09 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 65.0383 11277.7 3 + 92.0493 458737.7 124 + 93.0571 64214.3 17 + 104.0491 6102.4 1 + 115.054 106902.6 29 + 117.07 7412.2 2 + 128.0618 176920 48 + 142.065 301381.2 81 + 143.0727 1763868.1 479 + 178.0776 5654 1 + 193.1008 23292.3 6 + 202.0772 7975.3 2 + 203.0852 87490.5 23 + 204.0805 15765.2 4 + 204.0932 7704.9 2 + 205.0883 67482.9 18 + 218.0965 16551.7 4 + 219.1048 40108.1 10 + 220.1116 3678567 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0267155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0267155BE0PH.txt new file mode 100644 index 00000000000..77b2e5c2699 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0267155BE0PH.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-UFZ-WANA0267155BE0PH +RECORD_TITLE: N-Phenyl-1-naphthylamine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Phenyl-1-naphthylamine +CH$NAME: N-phenylnaphthalen-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13N +CH$EXACT_MASS: 219.104799416 +CH$SMILES: N(C1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2 +CH$IUPAC: InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H +CH$LINK: CAS 90-30-2 +CH$LINK: CHEBI 34876 +CH$LINK: KEGG C14405 +CH$LINK: PUBCHEM CID:7013 +CH$LINK: INCHIKEY XQVWYOYUZDUNRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6746 +CH$LINK: COMPTOX DTXSID2025892 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.742 min +MS$FOCUSED_ION: BASE_PEAK 220.1122 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.1121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21759668 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-2940000000-5131f7f69ee1f2de82d2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0383 C5H5+ 1 65.0386 -4.45 + 92.0493 C6H6N+ 1 92.0495 -1.77 + 93.0571 C6H7N+ 1 93.0573 -2.17 + 104.0494 C7H6N+ 1 104.0495 -1.14 + 115.054 C9H7+ 1 115.0542 -1.88 + 117.0697 C9H9+ 1 117.0699 -1.9 + 128.0618 C10H8+ 1 128.0621 -1.77 + 142.065 C10H8N+ 1 142.0651 -1.08 + 143.0726 C10H9N+ 1 143.073 -2.14 + 178.0777 C14H10+ 1 178.0777 -0.18 + 179.0851 C14H11+ 1 179.0855 -2.38 + 193.101 C15H13+ 1 193.1012 -0.89 + 202.0774 C16H10+ 1 202.0777 -1.44 + 203.0853 C16H11+ 1 203.0855 -1.34 + 204.0804 C15H10N+ 1 204.0808 -1.83 + 204.0934 C16H12+ 1 204.0934 0.03 + 205.0885 C15H11N+ 1 205.0886 -0.69 + 218.0964 C16H12N+ 1 218.0964 -0.03 + 219.1046 C16H13N+ 1 219.1043 1.52 + 220.1116 C16H14N+ 1 220.1121 -1.95 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 65.0383 16528.6 7 + 92.0493 511696.9 243 + 93.0571 117429.1 55 + 104.0494 6759.1 3 + 115.054 197422 93 + 117.0697 9021.4 4 + 128.0618 234437.1 111 + 142.065 228447 108 + 143.0726 2099196.5 999 + 178.0777 12159.9 5 + 179.0851 3476.4 1 + 193.101 18187.8 8 + 202.0774 22314.9 10 + 203.0853 90946.7 43 + 204.0804 23453.1 11 + 204.0934 10687.5 5 + 205.0885 50796.9 24 + 218.0964 15304.3 7 + 219.1046 53417.3 25 + 220.1116 1145968.2 545 +// diff --git a/UFZ/MSBNK-UFZ-WANA0267213166PH.txt b/UFZ/MSBNK-UFZ-WANA0267213166PH.txt new file mode 100644 index 00000000000..f6b79c4a21f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0267213166PH.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-UFZ-WANA0267213166PH +RECORD_TITLE: N-Phenyl-1-naphthylamine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Phenyl-1-naphthylamine +CH$NAME: N-phenylnaphthalen-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13N +CH$EXACT_MASS: 219.104799416 +CH$SMILES: N(C1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2 +CH$IUPAC: InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H +CH$LINK: CAS 90-30-2 +CH$LINK: CHEBI 34876 +CH$LINK: KEGG C14405 +CH$LINK: PUBCHEM CID:7013 +CH$LINK: INCHIKEY XQVWYOYUZDUNRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6746 +CH$LINK: COMPTOX DTXSID2025892 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.695 min +MS$FOCUSED_ION: BASE_PEAK 220.1122 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.1121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25983212 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-1910000000-35ce8727b66d530863d5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0383 C5H5+ 1 65.0386 -4.67 + 92.0493 C6H6N+ 1 92.0495 -1.87 + 93.0571 C6H7N+ 1 93.0573 -2.26 + 104.0493 C7H6N+ 1 104.0495 -2.03 + 115.054 C9H7+ 1 115.0542 -1.66 + 117.0696 C9H9+ 1 117.0699 -2.09 + 128.0618 C10H8+ 1 128.0621 -1.64 + 142.065 C10H8N+ 1 142.0651 -0.95 + 143.0727 C10H9N+ 1 143.073 -2.01 + 178.0774 C14H10+ 1 178.0777 -1.94 + 193.1009 C15H13+ 1 193.1012 -1.33 + 202.0774 C16H10+ 1 202.0777 -1.3 + 203.0851 C16H11+ 1 203.0855 -1.96 + 204.0803 C15H10N+ 1 204.0808 -2.15 + 204.093 C16H12+ 1 204.0934 -1.72 + 205.0883 C15H11N+ 1 205.0886 -1.24 + 218.0964 C16H12N+ 1 218.0964 -0.1 + 219.1046 C16H13N+ 1 219.1043 1.44 + 220.1117 C16H14N+ 1 220.1121 -1.75 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 65.0383 88464.9 9 + 92.0493 1649054.1 182 + 93.0571 596490.8 66 + 104.0493 26453.2 2 + 115.054 994551.6 110 + 117.0696 13911.3 1 + 128.0618 937429.2 103 + 142.065 514205.5 56 + 143.0727 9023850 999 + 178.0774 56769.8 6 + 193.1009 35370.1 3 + 202.0774 173428.2 19 + 203.0851 277155.2 30 + 204.0803 115804.7 12 + 204.093 29066.3 3 + 205.0883 113973 12 + 218.0964 77210 8 + 219.1046 189296.4 20 + 220.1117 1139095.2 126 +// diff --git a/UFZ/MSBNK-UFZ-WANA0267237762PH.txt b/UFZ/MSBNK-UFZ-WANA0267237762PH.txt new file mode 100644 index 00000000000..a1c70665bed --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0267237762PH.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-UFZ-WANA0267237762PH +RECORD_TITLE: N-Phenyl-1-naphthylamine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Phenyl-1-naphthylamine +CH$NAME: N-phenylnaphthalen-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13N +CH$EXACT_MASS: 219.104799416 +CH$SMILES: N(C1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2 +CH$IUPAC: InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H +CH$LINK: CAS 90-30-2 +CH$LINK: CHEBI 34876 +CH$LINK: KEGG C14405 +CH$LINK: PUBCHEM CID:7013 +CH$LINK: INCHIKEY XQVWYOYUZDUNRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6746 +CH$LINK: COMPTOX DTXSID2025892 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.695 min +MS$FOCUSED_ION: BASE_PEAK 220.1122 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.1121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25983212 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-1900000000-ad964c85fee7a0c68fc0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0383 C5H5+ 1 65.0386 -4.44 + 91.0541 C7H7+ 1 91.0542 -1.57 + 92.0493 C6H6N+ 1 92.0495 -1.62 + 93.0571 C6H7N+ 1 93.0573 -2.18 + 104.0493 C7H6N+ 1 104.0495 -1.96 + 115.054 C9H7+ 1 115.0542 -1.73 + 116.0618 C9H8+ 1 116.0621 -2.5 + 117.0695 C9H9+ 1 117.0699 -2.87 + 127.0539 C10H7+ 1 127.0542 -2.37 + 128.0618 C10H8+ 1 128.0621 -1.75 + 142.065 C10H8N+ 1 142.0651 -0.73 + 143.0727 C10H9N+ 1 143.073 -2.01 + 165.0699 C13H9+ 1 165.0699 0.19 + 178.0774 C14H10+ 1 178.0777 -1.51 + 193.0882 C14H11N+ 1 193.0886 -2.03 + 193.1009 C15H13+ 1 193.1012 -1.57 + 202.0774 C16H10+ 1 202.0777 -1.37 + 203.0854 C16H11+ 1 203.0855 -0.68 + 204.0805 C15H10N+ 1 204.0808 -1.33 + 204.0931 C16H12+ 1 204.0934 -1.12 + 205.0889 C15H11N+ 1 205.0886 1.22 + 217.0887 C16H11N+ 1 217.0886 0.32 + 218.0966 C16H12N+ 1 218.0964 0.67 + 219.1044 C16H13N+ 1 219.1043 0.88 + 220.1118 C16H14N+ 1 220.1121 -1.33 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 65.0383 149908.9 23 + 91.0541 6825.3 1 + 92.0493 1037132.5 159 + 93.0571 585301.6 90 + 104.0493 12617.7 1 + 115.054 939669 144 + 116.0618 38723.2 5 + 117.0695 15165.7 2 + 127.0539 21286.5 3 + 128.0618 779386.9 119 + 142.065 199836.9 30 + 143.0727 6491757.5 999 + 165.0699 6544.7 1 + 178.0774 49632.9 7 + 193.0882 6589.7 1 + 193.1009 9163.9 1 + 202.0774 188408.7 28 + 203.0854 114230.8 17 + 204.0805 101080.9 15 + 204.0931 25522.9 3 + 205.0889 39697.3 6 + 217.0887 14983.2 2 + 218.0966 70128 10 + 219.1044 129120.5 19 + 220.1118 201262.2 30 +// diff --git a/UFZ/MSBNK-UFZ-WANA026725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA026725AF82PH.txt new file mode 100644 index 00000000000..b8d891e6ea1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA026725AF82PH.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-UFZ-WANA026725AF82PH +RECORD_TITLE: N-Phenyl-1-naphthylamine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Phenyl-1-naphthylamine +CH$NAME: N-phenylnaphthalen-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13N +CH$EXACT_MASS: 219.104799416 +CH$SMILES: N(C1=CC=CC=C1)C1=CC=CC2=C1C=CC=C2 +CH$IUPAC: InChI=1S/C16H13N/c1-2-9-14(10-3-1)17-16-12-6-8-13-7-4-5-11-15(13)16/h1-12,17H +CH$LINK: CAS 90-30-2 +CH$LINK: CHEBI 34876 +CH$LINK: KEGG C14405 +CH$LINK: PUBCHEM CID:7013 +CH$LINK: INCHIKEY XQVWYOYUZDUNRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6746 +CH$LINK: COMPTOX DTXSID2025892 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.695 min +MS$FOCUSED_ION: BASE_PEAK 220.1122 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.1121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25983212 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-1900000000-59820be38068de24309b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0383 C5H5+ 1 65.0386 -4.32 + 91.054 C7H7+ 1 91.0542 -2.16 + 92.0493 C6H6N+ 1 92.0495 -1.45 + 93.0571 C6H7N+ 1 93.0573 -1.94 + 104.0495 C7H6N+ 1 104.0495 0.02 + 115.0541 C9H7+ 1 115.0542 -1.53 + 116.0618 C9H8+ 1 116.0621 -1.91 + 117.0696 C9H9+ 1 117.0699 -2.74 + 127.054 C10H7+ 1 127.0542 -1.83 + 128.0619 C10H8+ 1 128.0621 -1.52 + 142.0651 C10H8N+ 1 142.0651 -0.2 + 143.0727 C10H9N+ 1 143.073 -1.8 + 165.0699 C13H9+ 1 165.0699 -0.09 + 178.0777 C14H10+ 1 178.0777 -0.23 + 202.0774 C16H10+ 1 202.0777 -1.52 + 203.0854 C16H11+ 1 203.0855 -0.46 + 204.0805 C15H10N+ 1 204.0808 -1.33 + 204.0935 C16H12+ 1 204.0934 0.68 + 217.0887 C16H11N+ 1 217.0886 0.53 + 218.0969 C16H12N+ 1 218.0964 2.07 + 219.1046 C16H13N+ 1 219.1043 1.72 + 220.112 C16H14N+ 1 220.1121 -0.43 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 65.0383 211532.5 36 + 91.054 12202.8 2 + 92.0493 640692.4 109 + 93.0571 588271.1 100 + 104.0495 13722.8 2 + 115.0541 942039.7 160 + 116.0618 171258.9 29 + 117.0696 8505 1 + 127.054 48342.2 8 + 128.0619 671264.4 114 + 142.0651 92398.7 15 + 143.0727 5867415 999 + 165.0699 6284.6 1 + 178.0777 39817.2 6 + 202.0774 197179.9 33 + 203.0854 52921 9 + 204.0805 83279.7 14 + 204.0935 12653.6 2 + 217.0887 16277.2 2 + 218.0969 73968.7 12 + 219.1046 74223.9 12 + 220.112 31643.6 5 +// diff --git a/UFZ/MSBNK-UFZ-WANA027001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA027001AD6CPH.txt new file mode 100644 index 00000000000..1c9c5268e75 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA027001AD6CPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA027001AD6CPH +RECORD_TITLE: Chlorfenvinphos; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Chlorfenvinphos +CH$NAME: Clofenvinfos +CH$NAME: [2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14Cl3O4P +CH$EXACT_MASS: 357.969528598 +CH$SMILES: CCOP(=O)(OCC)OC(=CCl)C1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 +CH$LINK: CAS 470-90-6 +CH$LINK: CHEBI 38598 +CH$LINK: PUBCHEM CID:10107 +CH$LINK: INCHIKEY FSAVDKDHPDSCTO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9703 +CH$LINK: COMPTOX DTXSID7034250 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.502 min +MS$FOCUSED_ION: BASE_PEAK 326.1762 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.9768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6870702.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-1906000000-74282bfe677e4f9465cd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9844 CH4ClO3+ 2 98.9843 0.11 + 127.0157 C3H8ClO3+ 2 127.0156 0.48 + 155.0471 C5H12ClO3+ 2 155.0469 0.69 + 358.9773 C12H15Cl3O4P+ 1 358.9768 1.35 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 98.9844 4836.9 233 + 127.0157 9965.8 481 + 155.0471 17753.8 856 + 358.9773 20696 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA027003B085PH.txt b/UFZ/MSBNK-UFZ-WANA027003B085PH.txt new file mode 100644 index 00000000000..263680e91c4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA027003B085PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA027003B085PH +RECORD_TITLE: Chlorfenvinphos; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Chlorfenvinphos +CH$NAME: Clofenvinfos +CH$NAME: [2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14Cl3O4P +CH$EXACT_MASS: 357.969528598 +CH$SMILES: CCOP(=O)(OCC)OC(=CCl)C1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 +CH$LINK: CAS 470-90-6 +CH$LINK: CHEBI 38598 +CH$LINK: PUBCHEM CID:10107 +CH$LINK: INCHIKEY FSAVDKDHPDSCTO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9703 +CH$LINK: COMPTOX DTXSID7034250 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.502 min +MS$FOCUSED_ION: BASE_PEAK 326.1762 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.9768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6870702.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a6r-1910000000-f1bd84f53c92a3a30e66 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9846 CH4ClO3+ 2 98.9843 2.88 + 127.016 C3H8ClO3+ 2 127.0156 3.07 + 155.0475 C5H12ClO3+ 2 155.0469 3.25 + 204.9382 C8H4Cl3+ 1 204.9373 4.32 + 358.9785 C12H15Cl3O4P+ 1 358.9768 4.83 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 98.9846 40851 317 + 127.016 74925.2 582 + 155.0475 128431 999 + 204.9382 32936.2 256 + 358.9785 4668.5 36 +// diff --git a/UFZ/MSBNK-UFZ-WANA027005070APH.txt b/UFZ/MSBNK-UFZ-WANA027005070APH.txt new file mode 100644 index 00000000000..244834e9336 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA027005070APH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA027005070APH +RECORD_TITLE: Chlorfenvinphos; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Chlorfenvinphos +CH$NAME: Clofenvinfos +CH$NAME: [2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14Cl3O4P +CH$EXACT_MASS: 357.969528598 +CH$SMILES: CCOP(=O)(OCC)OC(=CCl)C1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 +CH$LINK: CAS 470-90-6 +CH$LINK: CHEBI 38598 +CH$LINK: PUBCHEM CID:10107 +CH$LINK: INCHIKEY FSAVDKDHPDSCTO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9703 +CH$LINK: COMPTOX DTXSID7034250 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.502 min +MS$FOCUSED_ION: BASE_PEAK 326.1762 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.9768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6870702.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0pdj-4940000000-1ff1bb56c2610b02bd4e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9847 CH4ClO3+ 2 98.9843 3.11 + 127.0161 C3H8ClO3+ 2 127.0156 3.37 + 155.0475 C5H12ClO3+ 2 155.0469 3.44 + 204.9382 C8H4Cl3+ 1 204.9373 4.46 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 98.9847 81207.6 877 + 127.0161 87899.6 949 + 155.0475 92465.8 999 + 204.9382 88955.3 961 +// diff --git a/UFZ/MSBNK-UFZ-WANA0270213166PH.txt b/UFZ/MSBNK-UFZ-WANA0270213166PH.txt new file mode 100644 index 00000000000..4e5cbcfdae1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0270213166PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA0270213166PH +RECORD_TITLE: Chlorfenvinphos; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Chlorfenvinphos +CH$NAME: Clofenvinfos +CH$NAME: [2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14Cl3O4P +CH$EXACT_MASS: 357.969528598 +CH$SMILES: CCOP(=O)(OCC)OC(=CCl)C1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 +CH$LINK: CAS 470-90-6 +CH$LINK: CHEBI 38598 +CH$LINK: PUBCHEM CID:10107 +CH$LINK: INCHIKEY FSAVDKDHPDSCTO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9703 +CH$LINK: COMPTOX DTXSID7034250 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.533 min +MS$FOCUSED_ION: BASE_PEAK 326.176 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.9768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2751511.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kb-8910000000-508702b827217ceb221b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9846 CH4ClO3+ 2 98.9843 2.13 + 127.0162 C3H8ClO3+ 1 127.0156 4.09 + 168.9614 C8H3Cl2+ 1 168.9606 4.34 + 169.9691 C8H4Cl2+ 2 169.9685 3.69 + 196.9681 C6H8Cl2OP+ 2 196.9684 -1.84 + 204.938 C8H4Cl3+ 2 204.9373 3.23 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 98.9846 166428.8 999 + 127.0162 2179.7 13 + 168.9614 10601 63 + 169.9691 164514 987 + 196.9681 2561.4 15 + 204.938 20141.2 120 +// diff --git a/UFZ/MSBNK-UFZ-WANA0270237762PH.txt b/UFZ/MSBNK-UFZ-WANA0270237762PH.txt new file mode 100644 index 00000000000..2eda00f77c5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0270237762PH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA0270237762PH +RECORD_TITLE: Chlorfenvinphos; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Chlorfenvinphos +CH$NAME: Clofenvinfos +CH$NAME: [2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14Cl3O4P +CH$EXACT_MASS: 357.969528598 +CH$SMILES: CCOP(=O)(OCC)OC(=CCl)C1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 +CH$LINK: CAS 470-90-6 +CH$LINK: CHEBI 38598 +CH$LINK: PUBCHEM CID:10107 +CH$LINK: INCHIKEY FSAVDKDHPDSCTO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9703 +CH$LINK: COMPTOX DTXSID7034250 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.533 min +MS$FOCUSED_ION: BASE_PEAK 326.176 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.9768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2751511.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014j-6900000000-6dcbbfdab5ed96d81979 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.9739 CH2ClO2+ 2 80.9738 1.49 + 98.9846 CH4ClO3+ 2 98.9843 2.82 + 122.9998 C7H4Cl+ 2 122.9996 1.27 + 132.9845 C8H2Cl+ 1 132.984 3.75 + 168.9614 C8H3Cl2+ 1 168.9606 4.25 + 169.9692 C8H4Cl2+ 1 169.9685 4.5 + 196.9677 C6H8Cl2OP+ 2 196.9684 -3.86 + 204.938 C8H4Cl3+ 2 204.9373 3.45 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 80.9739 1108.9 6 + 98.9846 139798.8 849 + 122.9998 1283.1 7 + 132.9845 6919.5 42 + 168.9614 13875.6 84 + 169.9692 164362.6 999 + 196.9677 3443.7 20 + 204.938 5407.8 32 +// diff --git a/UFZ/MSBNK-UFZ-WANA027025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA027025AF82PH.txt new file mode 100644 index 00000000000..5337795fddf --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA027025AF82PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA027025AF82PH +RECORD_TITLE: Chlorfenvinphos; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Chlorfenvinphos +CH$NAME: Clofenvinfos +CH$NAME: [2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14Cl3O4P +CH$EXACT_MASS: 357.969528598 +CH$SMILES: CCOP(=O)(OCC)OC(=CCl)C1=C(Cl)C=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C12H14Cl3O4P/c1-3-17-20(16,18-4-2)19-12(8-13)10-6-5-9(14)7-11(10)15/h5-8H,3-4H2,1-2H3 +CH$LINK: CAS 470-90-6 +CH$LINK: CHEBI 38598 +CH$LINK: PUBCHEM CID:10107 +CH$LINK: INCHIKEY FSAVDKDHPDSCTO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9703 +CH$LINK: COMPTOX DTXSID7034250 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.533 min +MS$FOCUSED_ION: BASE_PEAK 326.176 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.9768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2751511.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014j-7900000000-5568da1d9bd418fe657c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.9739 CH2ClO2+ 2 80.9738 1.77 + 98.9847 CH4ClO3+ 2 98.9843 3.13 + 123.0001 C7H4Cl+ 1 122.9996 4.06 + 132.9846 C8H2Cl+ 1 132.984 4.56 + 168.9614 C8H3Cl2+ 1 168.9606 4.34 + 169.9693 C8H4Cl2+ 1 169.9685 4.77 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 80.9739 3367.3 26 + 98.9847 125337.1 970 + 123.0001 1972.6 15 + 132.9846 12934.3 100 + 168.9614 13173.2 101 + 169.9693 129057.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA027101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA027101AD6CPH.txt new file mode 100644 index 00000000000..f75dcd0e653 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA027101AD6CPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA027101AD6CPH +RECORD_TITLE: Pirimicarb; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pirimicarb +CH$NAME: [2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H18N4O2 +CH$EXACT_MASS: 238.142975816 +CH$SMILES: CN(C)C(=O)OC1=C(C)C(C)=NC(=N1)N(C)C +CH$IUPAC: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +CH$LINK: CAS 23103-98-2 +CH$LINK: CHEBI 8248 +CH$LINK: KEGG C11079 +CH$LINK: PUBCHEM CID:31645 +CH$LINK: INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29348 +CH$LINK: COMPTOX DTXSID1032569 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.171 min +MS$FOCUSED_ION: BASE_PEAK 239.1508 +MS$FOCUSED_ION: PRECURSOR_M/Z 239.1503 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 40688068 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0090000000-3b7358c926b300eea508 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0442 C3H6NO+ 1 72.0444 -3.22 + 182.1286 C9H16N3O+ 1 182.1288 -1.21 + 195.1605 C10H19N4+ 1 195.1604 0.58 + 239.15 C11H19N4O2+ 1 239.1503 -1.23 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 72.0442 87408.5 6 + 182.1286 117152.9 8 + 195.1605 54213.3 4 + 239.15 13315154 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA027103B085PH.txt b/UFZ/MSBNK-UFZ-WANA027103B085PH.txt new file mode 100644 index 00000000000..09d03c4f6f4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA027103B085PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA027103B085PH +RECORD_TITLE: Pirimicarb; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pirimicarb +CH$NAME: [2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H18N4O2 +CH$EXACT_MASS: 238.142975816 +CH$SMILES: CN(C)C(=O)OC1=C(C)C(C)=NC(=N1)N(C)C +CH$IUPAC: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +CH$LINK: CAS 23103-98-2 +CH$LINK: CHEBI 8248 +CH$LINK: KEGG C11079 +CH$LINK: PUBCHEM CID:31645 +CH$LINK: INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29348 +CH$LINK: COMPTOX DTXSID1032569 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.171 min +MS$FOCUSED_ION: BASE_PEAK 239.1508 +MS$FOCUSED_ION: PRECURSOR_M/Z 239.1503 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 40688068 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0190000000-4179a078b569112bbf57 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0441 C3H6NO+ 1 72.0444 -3.43 + 182.1286 C9H16N3O+ 1 182.1288 -0.87 + 195.1602 C10H19N4+ 1 195.1604 -1.29 + 239.1499 C11H19N4O2+ 1 239.1503 -1.29 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 72.0441 793552.5 83 + 182.1286 978480 102 + 195.1602 170444.1 17 + 239.1499 9528301 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA027105070APH.txt b/UFZ/MSBNK-UFZ-WANA027105070APH.txt new file mode 100644 index 00000000000..43947418131 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA027105070APH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA027105070APH +RECORD_TITLE: Pirimicarb; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pirimicarb +CH$NAME: [2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H18N4O2 +CH$EXACT_MASS: 238.142975816 +CH$SMILES: CN(C)C(=O)OC1=C(C)C(C)=NC(=N1)N(C)C +CH$IUPAC: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +CH$LINK: CAS 23103-98-2 +CH$LINK: CHEBI 8248 +CH$LINK: KEGG C11079 +CH$LINK: PUBCHEM CID:31645 +CH$LINK: INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29348 +CH$LINK: COMPTOX DTXSID1032569 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.171 min +MS$FOCUSED_ION: BASE_PEAK 239.1508 +MS$FOCUSED_ION: PRECURSOR_M/Z 239.1503 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 40688068 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0080-6790000000-d83f0f0aadf7a13c9b21 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0442 C3H6NO+ 1 72.0444 -3.11 + 166.0976 C8H12N3O+ 1 166.0975 0.65 + 182.1287 C9H16N3O+ 1 182.1288 -0.29 + 195.1603 C10H19N4+ 1 195.1604 -0.59 + 239.1501 C11H19N4O2+ 1 239.1503 -0.66 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 72.0442 3186686.2 703 + 166.0976 19686.9 4 + 182.1287 3413501 753 + 195.1603 271661 59 + 239.1501 4527464.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA027111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA027111C9CFPH.txt new file mode 100644 index 00000000000..f80b4d916b1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA027111C9CFPH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA027111C9CFPH +RECORD_TITLE: Pirimicarb; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pirimicarb +CH$NAME: [2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H18N4O2 +CH$EXACT_MASS: 238.142975816 +CH$SMILES: CN(C)C(=O)OC1=C(C)C(C)=NC(=N1)N(C)C +CH$IUPAC: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +CH$LINK: CAS 23103-98-2 +CH$LINK: CHEBI 8248 +CH$LINK: KEGG C11079 +CH$LINK: PUBCHEM CID:31645 +CH$LINK: INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29348 +CH$LINK: COMPTOX DTXSID1032569 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.145 min +MS$FOCUSED_ION: BASE_PEAK 239.151 +MS$FOCUSED_ION: PRECURSOR_M/Z 239.1503 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 43036760 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00e9-9810000000-964b836471e773c88bb9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0443 C3H6NO+ 1 72.0444 -1.89 + 85.0759 C4H9N2+ 1 85.076 -1.66 + 137.071 C7H9N2O+ 1 137.0709 0.34 + 150.1023 C8H12N3+ 1 150.1026 -1.82 + 166.0977 C8H12N3O+ 1 166.0975 1.25 + 182.1288 C9H16N3O+ 1 182.1288 0.05 + 195.1603 C10H19N4+ 1 195.1604 -0.39 + 239.1502 C11H19N4O2+ 1 239.1503 -0.26 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 72.0443 10753566 999 + 85.0759 84734.8 7 + 137.071 96173.1 8 + 150.1023 80897.1 7 + 166.0977 25191.8 2 + 182.1288 9023089 838 + 195.1603 490265 45 + 239.1502 2213462.2 205 +// diff --git a/UFZ/MSBNK-UFZ-WANA027113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA027113D9F1PH.txt new file mode 100644 index 00000000000..9046e2d65b5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA027113D9F1PH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA027113D9F1PH +RECORD_TITLE: Pirimicarb; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pirimicarb +CH$NAME: [2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H18N4O2 +CH$EXACT_MASS: 238.142975816 +CH$SMILES: CN(C)C(=O)OC1=C(C)C(C)=NC(=N1)N(C)C +CH$IUPAC: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +CH$LINK: CAS 23103-98-2 +CH$LINK: CHEBI 8248 +CH$LINK: KEGG C11079 +CH$LINK: PUBCHEM CID:31645 +CH$LINK: INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29348 +CH$LINK: COMPTOX DTXSID1032569 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.145 min +MS$FOCUSED_ION: BASE_PEAK 239.151 +MS$FOCUSED_ION: PRECURSOR_M/Z 239.1503 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 43036760 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00e9-9600000000-614b5b19736e81e3ed2c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0442 C3H6NO+ 1 72.0444 -2 + 83.0239 C3H3N2O+ 1 83.024 -1.25 + 85.076 C4H9N2+ 1 85.076 -0.68 + 109.076 C6H9N2+ 1 109.076 -0.66 + 137.0709 C7H9N2O+ 1 137.0709 -0.21 + 138.0788 C7H10N2O+ 1 138.0788 0.44 + 150.1025 C8H12N3+ 1 150.1026 -0.49 + 152.0816 C7H10N3O+ 1 152.0818 -1.85 + 166.0982 C8H12N3O+ 2 166.0975 4.1 + 167.1052 C8H13N3O+ 1 167.1053 -0.49 + 168.1137 C8H14N3O+ 2 168.1131 3.05 + 180.1133 C9H14N3O+ 1 180.1131 0.71 + 182.1288 C9H16N3O+ 1 182.1288 0.05 + 195.1603 C10H19N4+ 1 195.1604 -0.47 + 239.1501 C11H19N4O2+ 1 239.1503 -0.45 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 72.0442 8437505 999 + 83.0239 15907.8 1 + 85.076 328500.3 38 + 109.076 66748.2 7 + 137.0709 329077.3 38 + 138.0788 29358.5 3 + 150.1025 191645.2 22 + 152.0816 13245.2 1 + 166.0982 19237.6 2 + 167.1052 94579.1 11 + 168.1137 12213.8 1 + 180.1133 8819.1 1 + 182.1288 5080032.5 601 + 195.1603 181798.8 21 + 239.1501 210156.4 24 +// diff --git a/UFZ/MSBNK-UFZ-WANA0271155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0271155BE0PH.txt new file mode 100644 index 00000000000..69d88b3737e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0271155BE0PH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA0271155BE0PH +RECORD_TITLE: Pirimicarb; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pirimicarb +CH$NAME: [2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H18N4O2 +CH$EXACT_MASS: 238.142975816 +CH$SMILES: CN(C)C(=O)OC1=C(C)C(C)=NC(=N1)N(C)C +CH$IUPAC: InChI=1S/C11H18N4O2/c1-7-8(2)12-10(14(3)4)13-9(7)17-11(16)15(5)6/h1-6H3 +CH$LINK: CAS 23103-98-2 +CH$LINK: CHEBI 8248 +CH$LINK: KEGG C11079 +CH$LINK: PUBCHEM CID:31645 +CH$LINK: INCHIKEY YFGYUFNIOHWBOB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29348 +CH$LINK: COMPTOX DTXSID1032569 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.145 min +MS$FOCUSED_ION: BASE_PEAK 239.151 +MS$FOCUSED_ION: PRECURSOR_M/Z 239.1503 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 43036760 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9400000000-1fe731d4b9a4a9ce3eca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0442 C3H6NO+ 1 72.0444 -2.21 + 83.024 C3H3N2O+ 1 83.024 0.03 + 85.076 C4H9N2+ 1 85.076 -0.86 + 109.076 C6H9N2+ 1 109.076 -0.52 + 137.0709 C7H9N2O+ 1 137.0709 -0.33 + 138.0786 C7H10N2O+ 1 138.0788 -0.99 + 150.1025 C8H12N3+ 1 150.1026 -0.49 + 152.082 C7H10N3O+ 1 152.0818 0.76 + 167.1052 C8H13N3O+ 1 167.1053 -0.58 + 180.1125 C9H14N3O+ 1 180.1131 -3.27 + 182.1287 C9H16N3O+ 1 182.1288 -0.29 + 195.1603 C10H19N4+ 1 195.1604 -0.78 + 239.1506 C11H19N4O2+ 1 239.1503 1.4 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 72.0442 10768460 999 + 83.024 69336.4 6 + 85.076 782603.2 72 + 109.076 305043.4 28 + 137.0709 672965.6 62 + 138.0786 124737.2 11 + 150.1025 388649 36 + 152.082 54888.2 5 + 167.1052 241781 22 + 180.1125 23189.6 2 + 182.1287 3536210.2 328 + 195.1603 108686.9 10 + 239.1506 18057.7 1 +// diff --git a/UFZ/MSBNK-UFZ-WANA027411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA027411C9CFPH.txt new file mode 100644 index 00000000000..aea6685f1a3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA027411C9CFPH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA027411C9CFPH +RECORD_TITLE: Metolachlor; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metolachlor +CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H22ClNO2 +CH$EXACT_MASS: 283.133906624 +CH$SMILES: CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CCl +CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +CH$LINK: CAS 63150-68-5 +CH$LINK: CHEBI 83645 +CH$LINK: KEGG C10953 +CH$LINK: PUBCHEM CID:4169 +CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4025 +CH$LINK: COMPTOX DTXSID4022448 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.802 min +MS$FOCUSED_ION: BASE_PEAK 284.1416 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 45288328 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0190000000-e03604a2dc72b5e98b0a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0645 C4H9O+ 1 73.0648 -3.74 + 146.0969 C10H12N+ 1 146.0964 3.02 + 176.1431 C12H18N+ 1 176.1434 -1.72 + 184.0523 C9H11ClNO+ 2 184.0524 -0.35 + 212.0835 C14H12O2+ 2 212.0832 1.35 + 252.1146 C14H19ClNO+ 1 252.115 -1.47 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 73.0645 80369.4 40 + 146.0969 6219.9 3 + 176.1431 283955 141 + 184.0523 9604.9 4 + 212.0835 51396.7 25 + 252.1146 2003990.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA027413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA027413D9F1PH.txt new file mode 100644 index 00000000000..9ee67b0e735 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA027413D9F1PH.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-UFZ-WANA027413D9F1PH +RECORD_TITLE: Metolachlor; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metolachlor +CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H22ClNO2 +CH$EXACT_MASS: 283.133906624 +CH$SMILES: CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CCl +CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +CH$LINK: CAS 63150-68-5 +CH$LINK: CHEBI 83645 +CH$LINK: KEGG C10953 +CH$LINK: PUBCHEM CID:4169 +CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4025 +CH$LINK: COMPTOX DTXSID4022448 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.802 min +MS$FOCUSED_ION: BASE_PEAK 284.1416 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 45288328 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0ufr-0790000000-8f02618eb54035fcdb20 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0645 C4H9O+ 1 73.0648 -3.63 + 76.9787 C2H2ClO+ 1 76.9789 -2.46 + 119.0857 C9H11+ 1 119.0855 1.53 + 133.0887 C9H11N+ 1 133.0886 0.85 + 134.0963 C9H12N+ 1 134.0964 -0.86 + 135.0801 C9H11O+ 1 135.0804 -2.4 + 145.0887 C10H11N+ 1 145.0886 0.62 + 146.0962 C10H12N+ 1 146.0964 -1.58 + 148.1119 C10H14N+ 1 148.1121 -1.36 + 158.096 C11H12N+ 1 158.0964 -2.7 + 159.1043 C11H13N+ 1 159.1043 0 + 160.1118 C11H14N+ 1 160.1121 -1.82 + 174.1275 C12H16N+ 1 174.1277 -1.14 + 176.1431 C12H18N+ 1 176.1434 -1.64 + 184.0522 C9H11ClNO+ 2 184.0524 -1.01 + 194.073 C11H13ClN+ 2 194.0731 -0.66 + 212.0833 C14H12O2+ 2 212.0832 0.78 + 252.1146 C14H19ClNO+ 1 252.115 -1.47 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 73.0645 62350.4 84 + 76.9787 5064.1 6 + 119.0857 6513.6 8 + 133.0887 5608.2 7 + 134.0963 17095.3 23 + 135.0801 3854.4 5 + 145.0887 6492.2 8 + 146.0962 22170.5 30 + 148.1119 7478.7 10 + 158.096 12072 16 + 159.1043 6044 8 + 160.1118 19626.5 26 + 174.1275 6410.6 8 + 176.1431 464285.4 628 + 184.0522 15770.1 21 + 194.073 15699.9 21 + 212.0833 34150.3 46 + 252.1146 737901.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0274155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0274155BE0PH.txt new file mode 100644 index 00000000000..e3456933945 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0274155BE0PH.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-UFZ-WANA0274155BE0PH +RECORD_TITLE: Metolachlor; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metolachlor +CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H22ClNO2 +CH$EXACT_MASS: 283.133906624 +CH$SMILES: CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CCl +CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +CH$LINK: CAS 63150-68-5 +CH$LINK: CHEBI 83645 +CH$LINK: KEGG C10953 +CH$LINK: PUBCHEM CID:4169 +CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4025 +CH$LINK: COMPTOX DTXSID4022448 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.802 min +MS$FOCUSED_ION: BASE_PEAK 284.1416 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 45288328 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0fb9-0930000000-8f31d414c2fbed140451 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0646 C4H9O+ 1 73.0648 -3.01 + 76.9787 C2H2ClO+ 1 76.9789 -2.06 + 119.0854 C9H11+ 1 119.0855 -0.78 + 133.0884 C9H11N+ 1 133.0886 -1.21 + 134.0962 C9H12N+ 1 134.0964 -1.43 + 135.0804 C9H11O+ 2 135.0804 -0.02 + 145.0883 C10H11N+ 1 145.0886 -1.9 + 146.0962 C10H12N+ 1 146.0964 -1.68 + 148.1119 C10H14N+ 1 148.1121 -1.05 + 158.0961 C11H12N+ 1 158.0964 -2.12 + 159.1041 C11H13N+ 1 159.1043 -0.77 + 160.1118 C11H14N+ 1 160.1121 -1.91 + 162.1275 C11H16N+ 1 162.1277 -1.34 + 174.1275 C12H16N+ 1 174.1277 -1.41 + 176.1431 C12H18N+ 1 176.1434 -1.46 + 194.073 C11H13ClN+ 2 194.0731 -0.66 + 212.0834 C14H12O2+ 2 212.0832 1.14 + 252.1147 C14H19ClNO+ 1 252.115 -1.23 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 73.0646 45134.4 83 + 76.9787 13106 24 + 119.0854 13632.7 25 + 133.0884 22833.1 42 + 134.0962 64997.3 120 + 135.0804 4150.5 7 + 145.0883 13376.9 24 + 146.0962 41868.1 77 + 148.1119 12749.9 23 + 158.0961 28118.3 52 + 159.1041 12048.6 22 + 160.1118 41028.2 76 + 162.1275 2992.8 5 + 174.1275 7189.2 13 + 176.1431 537987.8 999 + 194.073 17296.9 32 + 212.0834 23646.6 43 + 252.1147 282400.3 524 +// diff --git a/UFZ/MSBNK-UFZ-WANA0274213166PH.txt b/UFZ/MSBNK-UFZ-WANA0274213166PH.txt new file mode 100644 index 00000000000..a24d2d6d93e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0274213166PH.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-UFZ-WANA0274213166PH +RECORD_TITLE: Metolachlor; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metolachlor +CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H22ClNO2 +CH$EXACT_MASS: 283.133906624 +CH$SMILES: CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CCl +CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +CH$LINK: CAS 63150-68-5 +CH$LINK: CHEBI 83645 +CH$LINK: KEGG C10953 +CH$LINK: PUBCHEM CID:4169 +CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4025 +CH$LINK: COMPTOX DTXSID4022448 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.806 min +MS$FOCUSED_ION: BASE_PEAK 284.1419 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37990268 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0059-0900000000-6cf2050cf693405c58e1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0646 C4H9O+ 1 73.0648 -3.24 + 76.9787 C2H2ClO+ 1 76.9789 -1.8 + 91.0541 C7H7+ 1 91.0542 -1.57 + 93.07 C7H9+ 1 93.0699 0.82 + 108.0807 C7H10N+ 1 108.0808 -0.69 + 109.0645 C7H9O+ 1 109.0648 -2.74 + 117.0696 C9H9+ 1 117.0699 -2.67 + 119.0728 C8H9N+ 1 119.073 -1.52 + 119.0853 C9H11+ 1 119.0855 -1.87 + 120.0807 C8H10N+ 1 120.0808 -0.62 + 130.0652 C9H8N+ 1 130.0651 0.76 + 131.0726 C9H9N+ 1 131.073 -2.85 + 131.0853 C10H11+ 1 131.0855 -1.59 + 132.0806 C9H10N+ 1 132.0808 -1.09 + 133.0884 C9H11N+ 1 133.0886 -1.65 + 134.0962 C9H12N+ 1 134.0964 -1.75 + 135.0802 C9H11O+ 1 135.0804 -2.14 + 136.112 C9H14N+ 1 136.1121 -0.38 + 143.0729 C10H9N+ 1 143.073 -0.63 + 144.0805 C10H10N+ 1 144.0808 -1.58 + 145.0884 C10H11N+ 1 145.0886 -1.47 + 146.0962 C10H12N+ 1 146.0964 -1.25 + 147.1043 C10H13N+ 1 147.1043 0.32 + 148.1118 C10H14N+ 1 148.1121 -2.06 + 158.0961 C11H12N+ 1 158.0964 -1.82 + 159.1042 C11H13N+ 1 159.1043 -0.08 + 160.1118 C11H14N+ 1 160.1121 -1.8 + 162.091 C10H12NO+ 1 162.0913 -1.81 + 166.0418 C12H6O+ 2 166.0413 2.91 + 174.1272 C12H16N+ 1 174.1277 -2.75 + 176.1431 C12H18N+ 1 176.1434 -1.33 + 184.052 C12H8O2+ 2 184.0519 0.81 + 188.1073 C12H14NO+ 1 188.107 1.6 + 194.0728 C14H10O+ 2 194.0726 0.93 + 212.0834 C11H15ClNO+ 2 212.0837 -1.15 + 252.1147 C14H19ClNO+ 1 252.115 -1.14 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 73.0646 67447.5 99 + 76.9787 34598.8 51 + 91.0541 34395.9 50 + 93.07 6741.6 9 + 108.0807 21146.1 31 + 109.0645 18008.5 26 + 117.0696 21047.2 31 + 119.0728 10703.9 15 + 119.0853 46155.3 68 + 120.0807 27681.3 40 + 130.0652 8977.9 13 + 131.0726 16329.9 24 + 131.0853 6762.5 9 + 132.0806 19035.1 28 + 133.0884 85976.6 126 + 134.0962 217032.4 320 + 135.0802 7402.8 10 + 136.112 8682 12 + 143.0729 14772.6 21 + 144.0805 26357.5 38 + 145.0884 29226.3 43 + 146.0962 89449.7 132 + 147.1043 12026.9 17 + 148.1118 27961.8 41 + 158.0961 51355.5 75 + 159.1042 27427.2 40 + 160.1118 102329.8 151 + 162.091 16086.9 23 + 166.0418 8979.2 13 + 174.1272 13270.2 19 + 176.1431 676501.7 999 + 184.052 71457.8 105 + 188.1073 6585.1 9 + 194.0728 24348.3 35 + 212.0834 26502.2 39 + 252.1147 126254.8 186 +// diff --git a/UFZ/MSBNK-UFZ-WANA0274237762PH.txt b/UFZ/MSBNK-UFZ-WANA0274237762PH.txt new file mode 100644 index 00000000000..33f6ed6fd6e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0274237762PH.txt @@ -0,0 +1,130 @@ +ACCESSION: MSBNK-UFZ-WANA0274237762PH +RECORD_TITLE: Metolachlor; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metolachlor +CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H22ClNO2 +CH$EXACT_MASS: 283.133906624 +CH$SMILES: CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CCl +CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +CH$LINK: CAS 63150-68-5 +CH$LINK: CHEBI 83645 +CH$LINK: KEGG C10953 +CH$LINK: PUBCHEM CID:4169 +CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4025 +CH$LINK: COMPTOX DTXSID4022448 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.806 min +MS$FOCUSED_ION: BASE_PEAK 284.1419 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37990268 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-003r-1900000000-bb6cbe1c133d8f15b2fc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0646 C4H9O+ 1 73.0648 -3.24 + 76.9786 C2H2ClO+ 1 76.9789 -3.18 + 79.0543 C6H7+ 1 79.0542 0.8 + 91.054 C7H7+ 1 91.0542 -2.33 + 93.0698 C7H9+ 1 93.0699 -0.41 + 103.054 C8H7+ 1 103.0542 -2.67 + 104.0618 C8H8+ 1 104.0621 -2.42 + 105.0699 C8H9+ 1 105.0699 0.14 + 107.0852 C8H11+ 1 107.0855 -2.65 + 108.0806 C7H10N+ 1 108.0808 -1.61 + 109.0647 C7H9O+ 1 109.0648 -1.2 + 115.054 C9H7+ 1 115.0542 -1.79 + 117.0567 C8H7N+ 1 117.0573 -4.87 + 117.0696 C9H9+ 1 117.0699 -1.96 + 118.0648 C8H8N+ 1 118.0651 -2.56 + 119.0728 C8H9N+ 1 119.073 -1.46 + 119.0854 C9H11+ 1 119.0855 -1.23 + 120.0805 C8H10N+ 1 120.0808 -1.96 + 130.0649 C9H8N+ 1 130.0651 -1.82 + 131.0726 C9H9N+ 1 131.073 -2.62 + 131.0852 C10H11+ 1 131.0855 -2.17 + 132.0807 C9H10N+ 1 132.0808 -0.75 + 133.0884 C9H11N+ 1 133.0886 -1.65 + 134.0962 C9H12N+ 1 134.0964 -1.75 + 135.0805 C9H11O+ 2 135.0804 0.12 + 143.0726 C10H9N+ 1 143.073 -2.76 + 144.0805 C10H10N+ 1 144.0808 -2 + 145.0884 C10H11N+ 1 145.0886 -1.15 + 146.0962 C10H12N+ 1 146.0964 -1.56 + 147.1041 C10H13N+ 1 147.1043 -1.34 + 148.1119 C10H14N+ 1 148.1121 -1.23 + 158.0961 C11H12N+ 1 158.0964 -1.82 + 159.1039 C11H13N+ 1 159.1043 -2 + 160.1118 C11H14N+ 1 160.1121 -1.7 + 162.0909 C10H12NO+ 1 162.0913 -2.47 + 166.041 C12H6O+ 1 166.0413 -2.14 + 174.1281 C12H16N+ 1 174.1277 2.25 + 176.1431 C12H18N+ 1 176.1434 -1.41 + 184.052 C12H8O2+ 2 184.0519 0.9 + 188.1065 C12H14NO+ 1 188.107 -2.7 + 194.0723 C14H10O+ 2 194.0726 -1.75 + 252.1145 C14H19ClNO+ 1 252.115 -1.68 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 73.0646 50292.2 182 + 76.9786 31655.1 114 + 79.0543 7549.5 27 + 91.054 56750.2 205 + 93.0698 9693.2 35 + 103.054 8618.1 31 + 104.0618 3974.3 14 + 105.0699 5710.3 20 + 107.0852 6936.9 25 + 108.0806 36063.3 130 + 109.0647 11420.4 41 + 115.054 5959.9 21 + 117.0567 5881.8 21 + 117.0696 40440.8 146 + 118.0648 7997.1 28 + 119.0728 29738.4 107 + 119.0854 42856.4 155 + 120.0805 38566.6 139 + 130.0649 10072.8 36 + 131.0726 21585.3 78 + 131.0852 6339.1 22 + 132.0807 31182 112 + 133.0884 110097.9 398 + 134.0962 194028.4 702 + 135.0805 6687.5 24 + 143.0726 15918 57 + 144.0805 27604.3 99 + 145.0884 28326.3 102 + 146.0962 97153.9 351 + 147.1041 13205.2 47 + 148.1119 24047 87 + 158.0961 43533.8 157 + 159.1039 25952.6 94 + 160.1118 86150.9 312 + 162.0909 13739.8 49 + 166.041 5697 20 + 174.1281 4919.8 17 + 176.1431 275778.2 999 + 184.052 50507 182 + 188.1065 5029.1 18 + 194.0723 7677.2 27 + 252.1145 17482.2 63 +// diff --git a/UFZ/MSBNK-UFZ-WANA027425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA027425AF82PH.txt new file mode 100644 index 00000000000..67302ee854b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA027425AF82PH.txt @@ -0,0 +1,122 @@ +ACCESSION: MSBNK-UFZ-WANA027425AF82PH +RECORD_TITLE: Metolachlor; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metolachlor +CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H22ClNO2 +CH$EXACT_MASS: 283.133906624 +CH$SMILES: CCC1=CC=CC(C)=C1N(C(C)COC)C(=O)CCl +CH$IUPAC: InChI=1S/C15H22ClNO2/c1-5-13-8-6-7-11(2)15(13)17(14(18)9-16)12(3)10-19-4/h6-8,12H,5,9-10H2,1-4H3 +CH$LINK: CAS 63150-68-5 +CH$LINK: CHEBI 83645 +CH$LINK: KEGG C10953 +CH$LINK: PUBCHEM CID:4169 +CH$LINK: INCHIKEY WVQBLGZPHOPPFO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4025 +CH$LINK: COMPTOX DTXSID4022448 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.806 min +MS$FOCUSED_ION: BASE_PEAK 284.1419 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.1412 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37990268 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-1900000000-09f716c6b86cb140ed16 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0645 C4H9O+ 1 73.0648 -3.76 + 76.9786 C2H2ClO+ 1 76.9789 -2.99 + 79.054 C6H7+ 1 79.0542 -3.06 + 91.054 C7H7+ 1 91.0542 -2.16 + 93.0698 C7H9+ 1 93.0699 -0.57 + 103.0539 C8H7+ 1 103.0542 -2.74 + 104.0619 C8H8+ 1 104.0621 -1.76 + 105.0699 C8H9+ 1 105.0699 0.28 + 107.0852 C8H11+ 1 107.0855 -3 + 108.0806 C7H10N+ 1 108.0808 -1.75 + 109.0644 C7H9O+ 1 109.0648 -3.16 + 115.054 C9H7+ 1 115.0542 -1.66 + 117.057 C8H7N+ 1 117.0573 -2.19 + 117.0696 C9H9+ 1 117.0699 -2.02 + 118.0649 C8H8N+ 1 118.0651 -1.92 + 119.0728 C8H9N+ 1 119.073 -1.39 + 119.0853 C9H11+ 1 119.0855 -1.67 + 120.0805 C8H10N+ 1 120.0808 -2.02 + 130.0647 C9H8N+ 1 130.0651 -2.99 + 131.0728 C9H9N+ 1 131.073 -1.34 + 132.0806 C9H10N+ 1 132.0808 -1.21 + 133.0884 C9H11N+ 1 133.0886 -1.77 + 134.0962 C9H12N+ 1 134.0964 -1.75 + 135.0803 C9H11O+ 2 135.0804 -1.13 + 136.1119 C9H14N+ 1 136.1121 -1.27 + 143.0727 C10H9N+ 1 143.073 -1.48 + 144.0805 C10H10N+ 1 144.0808 -2 + 145.0882 C10H11N+ 1 145.0886 -2.73 + 146.0962 C10H12N+ 1 146.0964 -1.77 + 147.1039 C10H13N+ 1 147.1043 -2.48 + 148.112 C10H14N+ 1 148.1121 -0.82 + 158.0962 C11H12N+ 1 158.0964 -1.53 + 159.1041 C11H13N+ 1 159.1043 -1.04 + 160.1118 C11H14N+ 1 160.1121 -1.89 + 162.0909 C10H12NO+ 1 162.0913 -2.94 + 166.0408 C12H6O+ 1 166.0413 -2.88 + 176.1431 C12H18N+ 1 176.1434 -1.59 + 184.0521 C12H8O2+ 2 184.0519 1.06 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 73.0645 25509.7 242 + 76.9786 16470.5 156 + 79.054 7678.3 72 + 91.054 61713.7 586 + 93.0698 10372.2 98 + 103.0539 11171.6 106 + 104.0619 6884.9 65 + 105.0699 11130.2 105 + 107.0852 5700.6 54 + 108.0806 38598.8 366 + 109.0644 10294.3 97 + 115.054 10900.9 103 + 117.057 3644.2 34 + 117.0696 38945.8 370 + 118.0649 15201.8 144 + 119.0728 42518.4 404 + 119.0853 26889.5 255 + 120.0805 37763.9 359 + 130.0647 10853 103 + 131.0728 25451.5 241 + 132.0806 35699.1 339 + 133.0884 97824.4 929 + 134.0962 105083.3 999 + 135.0803 3026.8 28 + 136.1119 3323 31 + 143.0727 15456.5 146 + 144.0805 33514.4 318 + 145.0882 24968.8 237 + 146.0962 64612.9 614 + 147.1039 7390 70 + 148.112 11016.6 104 + 158.0962 25978.9 246 + 159.1041 15204.3 144 + 160.1118 50463.2 479 + 162.0909 7791.1 74 + 166.0408 2543.7 24 + 176.1431 64561.1 613 + 184.0521 17904.3 170 +// diff --git a/UFZ/MSBNK-UFZ-WANA027501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA027501AD6CPH.txt new file mode 100644 index 00000000000..8b973d0ef2b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA027501AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA027501AD6CPH +RECORD_TITLE: Simazine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Simazine +CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H12ClN5 +CH$EXACT_MASS: 201.078123064 +CH$SMILES: CCNC1=NC(NCC)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +CH$LINK: CAS 122-34-9 +CH$LINK: CHEBI 27496 +CH$LINK: KEGG C11172 +CH$LINK: PUBCHEM CID:5216 +CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5027 +CH$LINK: COMPTOX DTXSID4021268 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.710 min +MS$FOCUSED_ION: BASE_PEAK 202.0862 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25437600 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-9ecc815a08210a5b1434 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.0854 C7H13ClN5+ 1 202.0854 0.2 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 202.0854 5376805.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA027503B085PH.txt b/UFZ/MSBNK-UFZ-WANA027503B085PH.txt new file mode 100644 index 00000000000..9d90d05076e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA027503B085PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA027503B085PH +RECORD_TITLE: Simazine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Simazine +CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H12ClN5 +CH$EXACT_MASS: 201.078123064 +CH$SMILES: CCNC1=NC(NCC)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +CH$LINK: CAS 122-34-9 +CH$LINK: CHEBI 27496 +CH$LINK: KEGG C11172 +CH$LINK: PUBCHEM CID:5216 +CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5027 +CH$LINK: COMPTOX DTXSID4021268 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.710 min +MS$FOCUSED_ION: BASE_PEAK 202.0862 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25437600 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-25cc5e1f961b55b9dd0b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 124.0872 C6H10N3+ 1 124.0869 2.38 + 202.0856 C7H13ClN5+ 1 202.0854 0.81 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 124.0872 11378.9 1 + 202.0856 6118940.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA027505070APH.txt b/UFZ/MSBNK-UFZ-WANA027505070APH.txt new file mode 100644 index 00000000000..20e6c58640a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA027505070APH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA027505070APH +RECORD_TITLE: Simazine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Simazine +CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H12ClN5 +CH$EXACT_MASS: 201.078123064 +CH$SMILES: CCNC1=NC(NCC)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +CH$LINK: CAS 122-34-9 +CH$LINK: CHEBI 27496 +CH$LINK: KEGG C11172 +CH$LINK: PUBCHEM CID:5216 +CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5027 +CH$LINK: COMPTOX DTXSID4021268 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.710 min +MS$FOCUSED_ION: BASE_PEAK 202.0862 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25437600 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-3c2fcc2f3558c6e0ffce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.0557 C4H6N3+ 1 96.0556 0.94 + 104.001 C2H3ClN3+ 1 104.001 0.07 + 124.087 C6H10N3+ 1 124.0869 0.91 + 132.0324 C4H7ClN3+ 1 132.0323 0.95 + 166.1091 C7H12N5+ 1 166.1087 2.1 + 174.0543 C5H9ClN5+ 1 174.0541 0.98 + 202.0855 C7H13ClN5+ 1 202.0854 0.66 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 96.0557 11657.7 2 + 104.001 8207.1 1 + 124.087 124225.7 27 + 132.0324 87058.8 19 + 166.1091 11129 2 + 174.0543 31984.2 7 + 202.0855 4446033 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA027511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA027511C9CFPH.txt new file mode 100644 index 00000000000..9ad9ebcf6b8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA027511C9CFPH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA027511C9CFPH +RECORD_TITLE: Simazine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Simazine +CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H12ClN5 +CH$EXACT_MASS: 201.078123064 +CH$SMILES: CCNC1=NC(NCC)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +CH$LINK: CAS 122-34-9 +CH$LINK: CHEBI 27496 +CH$LINK: KEGG C11172 +CH$LINK: PUBCHEM CID:5216 +CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5027 +CH$LINK: COMPTOX DTXSID4021268 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.740 min +MS$FOCUSED_ION: BASE_PEAK 202.0864 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19742204 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0390000000-99c810a8437179c0e167 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0243 C2H2N3+ 1 68.0243 -0.91 + 71.0603 C3H7N2+ 1 71.0604 -0.54 + 79.0059 CH4ClN2+ 1 79.0058 1.39 + 90.0107 C3H5ClN+ 1 90.0105 1.76 + 96.0558 C4H6N3+ 1 96.0556 1.33 + 104.0011 C2H3ClN3+ 1 104.001 1.26 + 124.0871 C6H10N3+ 1 124.0869 1.15 + 132.0325 C4H7ClN3+ 1 132.0323 1.18 + 138.0776 C5H8N5+ 1 138.0774 1.11 + 146.023 C3H5ClN5+ 1 146.0228 1.26 + 166.109 C7H12N5+ 1 166.1087 1.42 + 174.0543 C5H9ClN5+ 1 174.0541 1.42 + 202.0857 C7H13ClN5+ 1 202.0854 1.25 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 68.0243 23421.4 4 + 71.0603 42308.8 8 + 79.0059 5126.8 1 + 90.0107 9602 1 + 96.0558 131105.9 26 + 104.0011 72594.2 14 + 124.0871 730341.9 146 + 132.0325 730119.2 146 + 138.0776 11433 2 + 146.023 7963.5 1 + 166.109 112787.4 22 + 174.0543 190637.2 38 + 202.0857 4986663 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA027513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA027513D9F1PH.txt new file mode 100644 index 00000000000..dd29ac14686 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA027513D9F1PH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA027513D9F1PH +RECORD_TITLE: Simazine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Simazine +CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H12ClN5 +CH$EXACT_MASS: 201.078123064 +CH$SMILES: CCNC1=NC(NCC)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +CH$LINK: CAS 122-34-9 +CH$LINK: CHEBI 27496 +CH$LINK: KEGG C11172 +CH$LINK: PUBCHEM CID:5216 +CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5027 +CH$LINK: COMPTOX DTXSID4021268 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.740 min +MS$FOCUSED_ION: BASE_PEAK 202.0864 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19742204 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0uk9-1970000000-586a677eae949ed413a6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9791 CHClN+ 1 61.9792 -0.93 + 68.0243 C2H2N3+ 1 68.0243 -0.91 + 71.0604 C3H7N2+ 1 71.0604 -0.32 + 79.0058 CH4ClN2+ 1 79.0058 0.52 + 90.0105 C3H5ClN+ 1 90.0105 -0.1 + 96.0558 C4H6N3+ 1 96.0556 1.41 + 104.0011 C2H3ClN3+ 1 104.001 1.26 + 107.0373 C3H8ClN2+ 1 107.0371 2.11 + 124.0871 C6H10N3+ 1 124.0869 1.27 + 132.0325 C4H7ClN3+ 1 132.0323 1.3 + 138.0776 C5H8N5+ 1 138.0774 1.11 + 146.0231 C3H5ClN5+ 1 146.0228 2 + 166.1089 C7H12N5+ 1 166.1087 1.33 + 174.0543 C5H9ClN5+ 1 174.0541 1.42 + 202.0857 C7H13ClN5+ 1 202.0854 1.32 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 61.9791 4340.5 2 + 68.0243 60270.5 35 + 71.0604 122267.3 72 + 79.0058 14842.2 8 + 90.0105 15720 9 + 96.0558 219261.9 129 + 104.0011 157187 92 + 107.0373 6300.5 3 + 124.0871 762606.4 450 + 132.0325 800452.6 473 + 138.0776 20130.1 11 + 146.0231 14603 8 + 166.1089 140016.9 82 + 174.0543 192001.7 113 + 202.0857 1690505.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0275155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0275155BE0PH.txt new file mode 100644 index 00000000000..2754bddcf55 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0275155BE0PH.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-UFZ-WANA0275155BE0PH +RECORD_TITLE: Simazine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Simazine +CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H12ClN5 +CH$EXACT_MASS: 201.078123064 +CH$SMILES: CCNC1=NC(NCC)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +CH$LINK: CAS 122-34-9 +CH$LINK: CHEBI 27496 +CH$LINK: KEGG C11172 +CH$LINK: PUBCHEM CID:5216 +CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5027 +CH$LINK: COMPTOX DTXSID4021268 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.740 min +MS$FOCUSED_ION: BASE_PEAK 202.0864 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19742204 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0fl0-3920000000-eddaa830ea628ea2b043 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9792 CHClN+ 1 61.9792 -0.44 + 68.0243 C2H2N3+ 1 68.0243 0.21 + 71.0604 C3H7N2+ 1 71.0604 0.64 + 79.0059 CH4ClN2+ 1 79.0058 1.77 + 90.0107 C3H5ClN+ 1 90.0105 2.35 + 96.0559 C4H6N3+ 1 96.0556 2.44 + 104.0012 C2H3ClN3+ 1 104.001 2.21 + 107.0373 C3H8ClN2+ 1 107.0371 2.33 + 124.0872 C6H10N3+ 1 124.0869 2.2 + 132.0326 C4H7ClN3+ 1 132.0323 2.22 + 138.0777 C5H8N5+ 1 138.0774 2.1 + 146.0231 C3H5ClN5+ 1 146.0228 1.79 + 166.1091 C7H12N5+ 1 166.1087 2.24 + 174.0545 C5H9ClN5+ 1 174.0541 2.29 + 200.0706 C7H11ClN5+ 1 200.0697 4.36 + 202.0858 C7H13ClN5+ 1 202.0854 2.23 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 61.9792 7385.4 14 + 68.0243 84702 169 + 71.0604 152317 304 + 79.0059 15535.8 31 + 90.0107 14013.1 28 + 96.0559 243302 486 + 104.0012 200445 400 + 107.0373 3028.8 6 + 124.0872 430664.4 860 + 132.0326 499754.1 999 + 138.0777 17935.6 35 + 146.0231 15435.2 30 + 166.1091 84887.9 169 + 174.0545 103572.6 207 + 200.0706 2894.3 5 + 202.0858 398901.9 797 +// diff --git a/UFZ/MSBNK-UFZ-WANA0275213166PH.txt b/UFZ/MSBNK-UFZ-WANA0275213166PH.txt new file mode 100644 index 00000000000..bd85cc39821 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0275213166PH.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-UFZ-WANA0275213166PH +RECORD_TITLE: Simazine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Simazine +CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H12ClN5 +CH$EXACT_MASS: 201.078123064 +CH$SMILES: CCNC1=NC(NCC)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +CH$LINK: CAS 122-34-9 +CH$LINK: CHEBI 27496 +CH$LINK: KEGG C11172 +CH$LINK: PUBCHEM CID:5216 +CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5027 +CH$LINK: COMPTOX DTXSID4021268 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.699 min +MS$FOCUSED_ION: BASE_PEAK 228.1286 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 42494856 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0fl1-5910000000-893983a3c564be100d12 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9791 CHClN+ 1 61.9792 -2.32 + 68.0242 C2H2N3+ 1 68.0243 -1.36 + 71.0603 C3H7N2+ 1 71.0604 -0.98 + 79.0057 CH4ClN2+ 1 79.0058 -0.29 + 90.0106 C3H5ClN+ 1 90.0105 0.64 + 96.0557 C4H6N3+ 1 96.0556 0.69 + 104.0011 C2H3ClN3+ 1 104.001 0.51 + 107.0371 C3H8ClN2+ 1 107.0371 0.25 + 110.0461 C3H4N5+ 1 110.0461 -0.37 + 124.087 C6H10N3+ 1 124.0869 0.61 + 132.0324 C4H7ClN3+ 1 132.0323 0.74 + 138.0775 C5H8N5+ 1 138.0774 0.7 + 146.0228 C3H5ClN5+ 1 146.0228 0.34 + 166.1089 C7H12N5+ 1 166.1087 0.94 + 174.0542 C5H9ClN5+ 1 174.0541 0.78 + 202.0856 C7H13ClN5+ 1 202.0854 0.86 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 61.9791 116949.6 29 + 68.0242 1657649.5 418 + 71.0603 2617527.5 661 + 79.0057 249633.4 63 + 90.0106 172674.1 43 + 96.0557 3469680.5 876 + 104.0011 3479092 878 + 107.0371 25409 6 + 110.0461 32475.6 8 + 124.087 3165776.8 799 + 132.0324 3955975.2 999 + 138.0775 189577.4 47 + 146.0228 183292.3 46 + 166.1089 639995.6 161 + 174.0542 756070.4 190 + 202.0856 1394674.2 352 +// diff --git a/UFZ/MSBNK-UFZ-WANA0275237762PH.txt b/UFZ/MSBNK-UFZ-WANA0275237762PH.txt new file mode 100644 index 00000000000..b8131d40676 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0275237762PH.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-UFZ-WANA0275237762PH +RECORD_TITLE: Simazine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Simazine +CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H12ClN5 +CH$EXACT_MASS: 201.078123064 +CH$SMILES: CCNC1=NC(NCC)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +CH$LINK: CAS 122-34-9 +CH$LINK: CHEBI 27496 +CH$LINK: KEGG C11172 +CH$LINK: PUBCHEM CID:5216 +CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5027 +CH$LINK: COMPTOX DTXSID4021268 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.699 min +MS$FOCUSED_ION: BASE_PEAK 228.1286 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 42494856 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0g5a-9800000000-9cdcfc54caacb9cf98d4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9791 CHClN+ 1 61.9792 -1.89 + 68.0243 C2H2N3+ 1 68.0243 -0.69 + 71.0604 C3H7N2+ 1 71.0604 -0.34 + 79.0058 CH4ClN2+ 1 79.0058 0.77 + 90.0106 C3H5ClN+ 1 90.0105 1.32 + 96.0558 C4H6N3+ 1 96.0556 1.41 + 104.0011 C2H3ClN3+ 1 104.001 1.24 + 107.0372 C3H8ClN2+ 1 107.0371 1.53 + 110.0463 C3H4N5+ 1 110.0461 1.29 + 124.0871 C6H10N3+ 1 124.0869 1.28 + 132.0325 C4H7ClN3+ 1 132.0323 1.54 + 138.0777 C5H8N5+ 1 138.0774 1.69 + 146.023 C3H5ClN5+ 1 146.0228 1.49 + 166.109 C7H12N5+ 1 166.1087 1.58 + 174.0544 C5H9ClN5+ 1 174.0541 1.57 + 202.0857 C7H13ClN5+ 1 202.0854 1.38 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 61.9791 164730.2 58 + 68.0243 1619915.4 580 + 71.0604 1875455.5 671 + 79.0058 171914.6 61 + 90.0106 95901.1 34 + 96.0558 2258380 808 + 104.0011 2789280.8 999 + 107.0372 18446.1 6 + 110.0463 30786.8 11 + 124.0871 1063030 380 + 132.0325 1485589.1 532 + 138.0777 127860 45 + 146.023 84986.6 30 + 166.109 199579.5 71 + 174.0544 238475.7 85 + 202.0857 225270 80 +// diff --git a/UFZ/MSBNK-UFZ-WANA027525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA027525AF82PH.txt new file mode 100644 index 00000000000..ae99507fe24 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA027525AF82PH.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-UFZ-WANA027525AF82PH +RECORD_TITLE: Simazine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Simazine +CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H12ClN5 +CH$EXACT_MASS: 201.078123064 +CH$SMILES: CCNC1=NC(NCC)=NC(Cl)=N1 +CH$IUPAC: InChI=1S/C7H12ClN5/c1-3-9-6-11-5(8)12-7(13-6)10-4-2/h3-4H2,1-2H3,(H2,9,10,11,12,13) +CH$LINK: CAS 122-34-9 +CH$LINK: CHEBI 27496 +CH$LINK: KEGG C11172 +CH$LINK: PUBCHEM CID:5216 +CH$LINK: INCHIKEY ODCWYMIRDDJXKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5027 +CH$LINK: COMPTOX DTXSID4021268 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.699 min +MS$FOCUSED_ION: BASE_PEAK 228.1286 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 42494856 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0v4j-9600000000-4552463b024a6b68abaf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.9791 CHClN+ 1 61.9792 -1.89 + 68.0243 C2H2N3+ 1 68.0243 -0.91 + 71.0603 C3H7N2+ 1 71.0604 -0.66 + 79.0058 CH4ClN2+ 1 79.0058 0.58 + 90.0106 C3H5ClN+ 1 90.0105 1.32 + 96.0557 C4H6N3+ 1 96.0556 1.25 + 104.0011 C2H3ClN3+ 1 104.001 1.02 + 107.0371 C3H8ClN2+ 1 107.0371 0.53 + 110.0462 C3H4N5+ 1 110.0461 0.74 + 124.0871 C6H10N3+ 1 124.0869 1.1 + 132.0325 C4H7ClN3+ 1 132.0323 1.31 + 138.0776 C5H8N5+ 1 138.0774 1.14 + 146.023 C3H5ClN5+ 1 146.0228 1.7 + 166.1089 C7H12N5+ 1 166.1087 1.21 + 174.0544 C5H9ClN5+ 1 174.0541 1.48 + 202.0857 C7H13ClN5+ 1 202.0854 1.69 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 61.9791 193053.4 87 + 68.0243 1741122.6 788 + 71.0603 1422566.2 644 + 79.0058 127380.8 57 + 90.0106 65763.2 29 + 96.0557 1476697 669 + 104.0011 2204557.2 999 + 107.0371 7280.7 3 + 110.0462 21457.7 9 + 124.0871 333879.1 151 + 132.0325 569356 258 + 138.0776 56105.3 25 + 146.023 58324.2 26 + 166.1089 51134.1 23 + 174.0544 68127.9 30 + 202.0857 35806.6 16 +// diff --git a/UFZ/MSBNK-UFZ-WANA027611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA027611C9CFPH.txt new file mode 100644 index 00000000000..24d422e0fed --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA027611C9CFPH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA027611C9CFPH +RECORD_TITLE: Primidone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Primidone +CH$NAME: 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14N2O2 +CH$EXACT_MASS: 218.105527688 +CH$SMILES: CCC1(C(=O)NCNC1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +CH$LINK: CAS 125-33-7 +CH$LINK: CHEBI 8412 +CH$LINK: KEGG C07371 +CH$LINK: PUBCHEM CID:4909 +CH$LINK: INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4740 +CH$LINK: COMPTOX DTXSID7023510 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.996 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 219.1128 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 614311.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03dl-2900000000-e7548dbcdd11a9e1a4f7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0546 C7H7+ 1 91.0542 4.64 + 106.0656 C7H8N+ 1 106.0651 4.63 + 117.0704 C9H9+ 1 117.0699 4.29 + 119.0861 C9H11+ 1 119.0855 4.54 + 134.097 C9H12N+ 1 134.0964 4.26 + 162.092 C10H12NO+ 1 162.0913 4.27 + 174.0922 C11H12NO+ 1 174.0913 4.95 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 91.0546 78312.8 538 + 106.0656 27541.3 189 + 117.0704 8091.1 55 + 119.0861 52027.7 357 + 134.097 5657 38 + 162.092 145323.6 999 + 174.0922 2132.2 14 +// diff --git a/UFZ/MSBNK-UFZ-WANA027613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA027613D9F1PH.txt new file mode 100644 index 00000000000..00a6f88c3cd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA027613D9F1PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA027613D9F1PH +RECORD_TITLE: Primidone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Primidone +CH$NAME: 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14N2O2 +CH$EXACT_MASS: 218.105527688 +CH$SMILES: CCC1(C(=O)NCNC1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +CH$LINK: CAS 125-33-7 +CH$LINK: CHEBI 8412 +CH$LINK: KEGG C07371 +CH$LINK: PUBCHEM CID:4909 +CH$LINK: INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4740 +CH$LINK: COMPTOX DTXSID7023510 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.996 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 219.1128 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 614311.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0296-5900000000-12dc0566dab648a8db0f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0546 C7H7+ 1 91.0542 4.47 + 106.0656 C7H8N+ 1 106.0651 4.56 + 117.0704 C9H9+ 1 117.0699 4.16 + 119.086 C9H11+ 1 119.0855 4.35 + 140.9973 C9HO2+ 1 140.9971 1.18 + 145.0652 C10H9O+ 1 145.0648 3.08 + 162.092 C10H12NO+ 1 162.0913 3.9 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 91.0546 101321.3 999 + 106.0656 19681.5 194 + 117.0704 17531.2 172 + 119.086 36125.5 356 + 140.9973 1067.2 10 + 145.0652 1676 16 + 162.092 80483.9 793 +// diff --git a/UFZ/MSBNK-UFZ-WANA0276155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0276155BE0PH.txt new file mode 100644 index 00000000000..de98f3264e8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0276155BE0PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA0276155BE0PH +RECORD_TITLE: Primidone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Primidone +CH$NAME: 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14N2O2 +CH$EXACT_MASS: 218.105527688 +CH$SMILES: CCC1(C(=O)NCNC1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +CH$LINK: CAS 125-33-7 +CH$LINK: CHEBI 8412 +CH$LINK: KEGG C07371 +CH$LINK: PUBCHEM CID:4909 +CH$LINK: INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4740 +CH$LINK: COMPTOX DTXSID7023510 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.996 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 219.1128 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 614311.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9800000000-81f08b1f73f163f893f9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0546 C7H7+ 1 91.0542 4.22 + 106.0656 C7H8N+ 1 106.0651 4.27 + 117.0703 C9H9+ 1 117.0699 3.96 + 119.086 C9H11+ 1 119.0855 4.09 + 134.0969 C9H12N+ 1 134.0964 3.69 + 145.0646 C10H9O+ 1 145.0648 -1.23 + 162.092 C10H12NO+ 1 162.0913 3.8 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 91.0546 98756.5 999 + 106.0656 13850.6 140 + 117.0703 23977.9 242 + 119.086 17722.6 179 + 134.0969 9613.4 97 + 145.0646 1472.6 14 + 162.092 24882.9 251 +// diff --git a/UFZ/MSBNK-UFZ-WANA0276213166PH.txt b/UFZ/MSBNK-UFZ-WANA0276213166PH.txt new file mode 100644 index 00000000000..1ac4058d957 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0276213166PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA0276213166PH +RECORD_TITLE: Primidone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Primidone +CH$NAME: 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14N2O2 +CH$EXACT_MASS: 218.105527688 +CH$SMILES: CCC1(C(=O)NCNC1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +CH$LINK: CAS 125-33-7 +CH$LINK: CHEBI 8412 +CH$LINK: KEGG C07371 +CH$LINK: PUBCHEM CID:4909 +CH$LINK: INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4740 +CH$LINK: COMPTOX DTXSID7023510 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.005 min +MS$FOCUSED_ION: BASE_PEAK 116.9864 +MS$FOCUSED_ION: PRECURSOR_M/Z 219.1128 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 620545.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9500000000-cf292e81529603738ae7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0546 C7H7+ 1 91.0542 3.79 + 106.0655 C7H8N+ 1 106.0651 3.9 + 117.0703 C9H9+ 1 117.0699 3.65 + 119.0859 C9H11+ 1 119.0855 3.26 + 131.0861 C10H11+ 1 131.0855 4.69 + 134.097 C9H12N+ 1 134.0964 4.05 + 162.0919 C10H12NO+ 1 162.0913 3.46 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 91.0546 183673 999 + 106.0655 24285.6 132 + 117.0703 47754.3 259 + 119.0859 12979.7 70 + 131.0861 1705 9 + 134.097 14034.5 76 + 162.0919 14594.7 79 +// diff --git a/UFZ/MSBNK-UFZ-WANA0276237762PH.txt b/UFZ/MSBNK-UFZ-WANA0276237762PH.txt new file mode 100644 index 00000000000..4c060206149 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0276237762PH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA0276237762PH +RECORD_TITLE: Primidone; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Primidone +CH$NAME: 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14N2O2 +CH$EXACT_MASS: 218.105527688 +CH$SMILES: CCC1(C(=O)NCNC1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +CH$LINK: CAS 125-33-7 +CH$LINK: CHEBI 8412 +CH$LINK: KEGG C07371 +CH$LINK: PUBCHEM CID:4909 +CH$LINK: INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4740 +CH$LINK: COMPTOX DTXSID7023510 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.005 min +MS$FOCUSED_ION: BASE_PEAK 116.9864 +MS$FOCUSED_ION: PRECURSOR_M/Z 219.1128 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 620545.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9400000000-096de958c1da1c501542 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0388 C6H5+ 1 77.0386 2.66 + 91.0546 C7H7+ 1 91.0542 4.38 + 106.0656 C7H8N+ 1 106.0651 4.33 + 115.0548 C9H7+ 1 115.0542 4.84 + 117.0704 C9H9+ 1 117.0699 4.17 + 131.0859 C10H11+ 1 131.0855 2.83 + 133.0526 C8H7NO+ 1 133.0522 3.11 + 134.0969 C9H12N+ 1 134.0964 3.37 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 77.0388 1620 10 + 91.0546 152095 999 + 106.0656 15435.2 101 + 115.0548 3251.6 21 + 117.0704 38653.5 253 + 131.0859 1015 6 + 133.0526 3243.7 21 + 134.0969 11478.3 75 +// diff --git a/UFZ/MSBNK-UFZ-WANA027625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA027625AF82PH.txt new file mode 100644 index 00000000000..b2dacdf6d2c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA027625AF82PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA027625AF82PH +RECORD_TITLE: Primidone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Primidone +CH$NAME: 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14N2O2 +CH$EXACT_MASS: 218.105527688 +CH$SMILES: CCC1(C(=O)NCNC1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H14N2O2/c1-2-12(9-6-4-3-5-7-9)10(15)13-8-14-11(12)16/h3-7H,2,8H2,1H3,(H,13,15)(H,14,16) +CH$LINK: CAS 125-33-7 +CH$LINK: CHEBI 8412 +CH$LINK: KEGG C07371 +CH$LINK: PUBCHEM CID:4909 +CH$LINK: INCHIKEY DQMZLTXERSFNPB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4740 +CH$LINK: COMPTOX DTXSID7023510 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.005 min +MS$FOCUSED_ION: BASE_PEAK 116.9864 +MS$FOCUSED_ION: PRECURSOR_M/Z 219.1128 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 620545.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9400000000-6df41fc23379cbf74430 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0546 C7H7+ 1 91.0542 3.71 + 106.0656 C7H8N+ 1 106.0651 4.19 + 115.0546 C9H7+ 1 115.0542 3.64 + 117.0703 C9H9+ 1 117.0699 3.65 + 133.0527 C8H7NO+ 1 133.0522 3.69 + 134.097 C9H12N+ 1 134.0964 4.05 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 91.0546 123845.3 999 + 106.0656 10697.8 86 + 115.0546 6306.1 50 + 117.0703 31508.4 254 + 133.0527 3696.4 29 + 134.097 6380.4 51 +// diff --git a/UFZ/MSBNK-UFZ-WANA027801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA027801AD6CPH.txt new file mode 100644 index 00000000000..20e7dfac0ee --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA027801AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA027801AD6CPH +RECORD_TITLE: Enrofloxacin; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Enrofloxacin +CH$NAME: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H22FN3O3 +CH$EXACT_MASS: 359.164519784 +CH$SMILES: CCN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O +CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) +CH$LINK: CAS 93106-60-6 +CH$LINK: CHEBI 35720 +CH$LINK: KEGG D02473 +CH$LINK: PUBCHEM CID:71188 +CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64326 +CH$LINK: COMPTOX DTXSID1045619 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.878 min +MS$FOCUSED_ION: BASE_PEAK 311.1323 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.1718 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16509000 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0009000000-5ece961e23d32524454a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 169.017 C7H4FNO3+ 1 169.017 0.06 + 360.1717 C19H23FN3O3+ 1 360.1718 -0.39 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 169.017 5388.9 2 + 360.1717 2403012.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA027803B085PH.txt b/UFZ/MSBNK-UFZ-WANA027803B085PH.txt new file mode 100644 index 00000000000..ddc3ccc9b59 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA027803B085PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA027803B085PH +RECORD_TITLE: Enrofloxacin; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Enrofloxacin +CH$NAME: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H22FN3O3 +CH$EXACT_MASS: 359.164519784 +CH$SMILES: CCN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O +CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) +CH$LINK: CAS 93106-60-6 +CH$LINK: CHEBI 35720 +CH$LINK: KEGG D02473 +CH$LINK: PUBCHEM CID:71188 +CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64326 +CH$LINK: COMPTOX DTXSID1045619 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.878 min +MS$FOCUSED_ION: BASE_PEAK 311.1323 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.1718 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16509000 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0009000000-64b3e300061e316efb87 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 316.182 C18H23FN3O+ 1 316.182 0.18 + 342.1611 C19H21FN3O2+ 1 342.1612 -0.32 + 360.1718 C19H23FN3O3+ 1 360.1718 0.12 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 316.182 301609.3 117 + 342.1611 50297.7 19 + 360.1718 2566415.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA027805070APH.txt b/UFZ/MSBNK-UFZ-WANA027805070APH.txt new file mode 100644 index 00000000000..23578282520 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA027805070APH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA027805070APH +RECORD_TITLE: Enrofloxacin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Enrofloxacin +CH$NAME: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H22FN3O3 +CH$EXACT_MASS: 359.164519784 +CH$SMILES: CCN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O +CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) +CH$LINK: CAS 93106-60-6 +CH$LINK: CHEBI 35720 +CH$LINK: KEGG D02473 +CH$LINK: PUBCHEM CID:71188 +CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64326 +CH$LINK: COMPTOX DTXSID1045619 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.878 min +MS$FOCUSED_ION: BASE_PEAK 311.1323 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.1718 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16509000 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-02t9-0009000000-cd1b7c26413e844dce24 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 169.0164 C7H4FNO3+ 2 169.017 -3.55 + 231.0928 C13H12FN2O+ 2 231.0928 0.05 + 245.1086 C14H14FN2O+ 1 245.1085 0.65 + 288.1505 C16H19FN3O+ 2 288.1507 -0.46 + 314.1669 C18H21FN3O+ 1 314.1663 2.01 + 316.1821 C18H23FN3O+ 1 316.182 0.47 + 342.1614 C19H21FN3O2+ 1 342.1612 0.39 + 360.1719 C19H23FN3O3+ 1 360.1718 0.2 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 169.0164 4798 2 + 231.0928 7204.4 3 + 245.1086 150380.6 77 + 288.1505 13086.1 6 + 314.1669 19323.6 9 + 316.1821 1934800.6 999 + 342.1614 247004.1 127 + 360.1719 1185067.6 611 +// diff --git a/UFZ/MSBNK-UFZ-WANA027811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA027811C9CFPH.txt new file mode 100644 index 00000000000..c7e1d943969 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA027811C9CFPH.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-UFZ-WANA027811C9CFPH +RECORD_TITLE: Enrofloxacin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Enrofloxacin +CH$NAME: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H22FN3O3 +CH$EXACT_MASS: 359.164519784 +CH$SMILES: CCN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O +CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) +CH$LINK: CAS 93106-60-6 +CH$LINK: CHEBI 35720 +CH$LINK: KEGG D02473 +CH$LINK: PUBCHEM CID:71188 +CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64326 +CH$LINK: COMPTOX DTXSID1045619 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.884 min +MS$FOCUSED_ION: BASE_PEAK 311.1321 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.1718 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15121305 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014j-0049000000-1955334ab448ac179eba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0649 C4H8N+ 1 70.0651 -3.36 + 72.0807 C4H10N+ 1 72.0808 -1.69 + 84.0807 C5H10N+ 1 84.0808 -0.55 + 86.0964 C5H12N+ 1 86.0964 -0.61 + 98.0964 C6H12N+ 1 98.0964 -0.49 + 99.1043 C6H13N+ 1 99.1043 0.12 + 163.0663 C9H8FN2+ 1 163.0666 -2.02 + 203.0616 C11H8FN2O+ 1 203.0615 0.42 + 204.0693 C11H9FN2O+ 1 204.0693 -0.01 + 217.0773 C12H10FN2O+ 1 217.0772 0.62 + 217.1132 C13H14FN2+ 1 217.1136 -1.6 + 219.0929 C12H12FN2O+ 1 219.0928 0.42 + 225.1027 C14H13N2O+ 2 225.1022 2.05 + 227.0983 C14H12FN2+ 1 227.0979 1.57 + 231.0929 C13H12FN2O+ 1 231.0928 0.42 + 245.1085 C14H14FN2O+ 2 245.1085 0.26 + 246.1121 C14H16NO3+ 1 246.1125 -1.38 + 257.1087 C15H14FN2O+ 1 257.1085 0.92 + 259.1234 C15H16FN2O+ 2 259.1241 -2.6 + 260.1201 C19H16O+ 3 260.1196 1.88 + 268.1435 C16H18N3O+ 1 268.1444 -3.44 + 275.1422 C18H17N3+ 2 275.1417 1.81 + 285.1267 C16H16FN3O+ 2 285.1272 -1.57 + 287.1432 C16H18FN3O+ 2 287.1428 1.21 + 288.1507 C16H19FN3O+ 3 288.1507 -0.01 + 296.1754 C15H23FN3O2+ 2 296.1769 -5 + 314.1664 C18H21FN3O+ 1 314.1663 0.36 + 316.1818 C18H23FN3O+ 1 316.182 -0.5 + 342.161 C19H21FN3O2+ 1 342.1612 -0.63 + 360.1715 C19H23FN3O3+ 1 360.1718 -0.85 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 70.0649 4806.2 1 + 72.0807 218560.6 90 + 84.0807 60042.8 24 + 86.0964 47391.5 19 + 98.0964 33028.8 13 + 99.1043 4967.3 2 + 163.0663 11455.5 4 + 203.0616 40640 16 + 204.0693 82852.9 34 + 217.0773 10110.4 4 + 217.1132 7910.4 3 + 219.0929 10279.3 4 + 225.1027 5364.8 2 + 227.0983 7701 3 + 231.0929 100650 41 + 245.1085 1245579.8 516 + 246.1121 44208.9 18 + 257.1087 25339.2 10 + 259.1234 6636.1 2 + 260.1201 8153.1 3 + 268.1435 7607.3 3 + 275.1422 9736.4 4 + 285.1267 9663.9 4 + 287.1432 9813.4 4 + 288.1507 58715.5 24 + 296.1754 18198 7 + 314.1664 151476.6 62 + 316.1818 2410792.2 999 + 342.161 511680.8 212 + 360.1715 473176.7 196 +// diff --git a/UFZ/MSBNK-UFZ-WANA027813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA027813D9F1PH.txt new file mode 100644 index 00000000000..f723a2f732d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA027813D9F1PH.txt @@ -0,0 +1,168 @@ +ACCESSION: MSBNK-UFZ-WANA027813D9F1PH +RECORD_TITLE: Enrofloxacin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Enrofloxacin +CH$NAME: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H22FN3O3 +CH$EXACT_MASS: 359.164519784 +CH$SMILES: CCN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O +CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) +CH$LINK: CAS 93106-60-6 +CH$LINK: CHEBI 35720 +CH$LINK: KEGG D02473 +CH$LINK: PUBCHEM CID:71188 +CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64326 +CH$LINK: COMPTOX DTXSID1045619 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.884 min +MS$FOCUSED_ION: BASE_PEAK 311.1321 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.1718 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15121305 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-2094000000-c88ed0594a67c836e2cf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.73 + 58.0649 C3H8N+ 1 58.0651 -3.83 + 70.065 C4H8N+ 1 70.0651 -2.27 + 72.0806 C4H10N+ 1 72.0808 -1.9 + 84.0807 C5H10N+ 1 84.0808 -0.73 + 85.0889 C5H11N+ 1 85.0886 3.06 + 86.0964 C5H12N+ 1 86.0964 -0.34 + 96.0808 C6H10N+ 1 96.0808 0.15 + 98.0964 C6H12N+ 1 98.0964 -0.26 + 99.1044 C6H13N+ 1 99.1043 1.66 + 135.0478 C8H6FN+ 1 135.0479 -0.47 + 136.0557 C8H7FN+ 1 136.0557 0.2 + 150.0713 C9H9FN+ 1 150.0714 -0.49 + 163.0433 C9H6FNO+ 1 163.0428 2.97 + 163.0665 C9H8FN2+ 1 163.0666 -0.53 + 169.0764 C11H9N2+ 2 169.076 2.15 + 174.0582 C10H7FN2+ 1 174.0588 -3.46 + 174.0715 C11H9FN+ 1 174.0714 0.99 + 175.0668 C10H8FN2+ 1 175.0666 1.36 + 175.0794 C11H10FN+ 1 175.0792 1.43 + 176.0744 C10H9FN2+ 1 176.0744 -0.37 + 184.0626 C11H8N2O+ 1 184.0631 -2.86 + 189.0457 C10H6FN2O+ 1 189.0459 -1 + 189.0822 C11H10FN2+ 1 189.0823 -0.31 + 191.0615 C10H8FN2O+ 1 191.0615 -0.32 + 197.1075 C13H13N2+ 2 197.1073 0.99 + 202.0668 C12H9FNO+ 1 202.0663 2.59 + 203.0615 C11H8FN2O+ 1 203.0615 0.12 + 204.0694 C11H9FN2O+ 1 204.0693 0.14 + 205.0779 C11H10FN2O+ 1 205.0772 3.72 + 215.0614 C12H8FN2O+ 2 215.0615 -0.6 + 215.0982 C13H12FN2+ 1 215.0979 1.56 + 216.0692 C12H9FN2O+ 2 216.0693 -0.73 + 217.0772 C12H10FN2O+ 1 217.0772 0.27 + 217.0896 C13H12FNO+ 2 217.0897 -0.52 + 217.1135 C13H14FN2+ 1 217.1136 -0.05 + 219.0932 C12H12FN2O+ 1 219.0928 1.82 + 225.102 C14H13N2O+ 1 225.1022 -1.06 + 229.077 C13H10FN2O+ 2 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21 + 286.0989 75248.7 40 + 287.1427 10083.2 5 + 288.1508 51506.3 27 + 296.1758 18373.9 9 + 300.1155 4348.8 2 + 314.1664 129821.2 69 + 316.1818 725320 387 + 342.1611 345419 184 + 360.1715 218550 116 +// diff --git a/UFZ/MSBNK-UFZ-WANA0278155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0278155BE0PH.txt new file mode 100644 index 00000000000..e84c8fb6f46 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0278155BE0PH.txt @@ -0,0 +1,164 @@ +ACCESSION: MSBNK-UFZ-WANA0278155BE0PH +RECORD_TITLE: Enrofloxacin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Enrofloxacin +CH$NAME: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H22FN3O3 +CH$EXACT_MASS: 359.164519784 +CH$SMILES: CCN1CCN(CC1)C1=C(F)C=C2C(=O)C(=CN(C3CC3)C2=C1)C(O)=O +CH$IUPAC: InChI=1S/C19H22FN3O3/c1-2-21-5-7-22(8-6-21)17-10-16-13(9-15(17)20)18(24)14(19(25)26)11-23(16)12-3-4-12/h9-12H,2-8H2,1H3,(H,25,26) +CH$LINK: CAS 93106-60-6 +CH$LINK: CHEBI 35720 +CH$LINK: KEGG D02473 +CH$LINK: PUBCHEM CID:71188 +CH$LINK: INCHIKEY SPFYMRJSYKOXGV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 64326 +CH$LINK: COMPTOX DTXSID1045619 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.884 min +MS$FOCUSED_ION: BASE_PEAK 311.1321 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.1718 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15121305 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f6t-3191000000-0967e9ac5fed76e30c5e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.6 + 58.0649 C3H8N+ 1 58.0651 -4.29 + 70.065 C4H8N+ 1 70.0651 -1.94 + 72.0806 C4H10N+ 1 72.0808 -2.01 + 84.0807 C5H10N+ 1 84.0808 -0.55 + 85.0885 C5H11N+ 1 85.0886 -0.98 + 86.0964 C5H12N+ 1 86.0964 -0.52 + 96.0805 C6H10N+ 1 96.0808 -2.7 + 98.0963 C6H12N+ 1 98.0964 -0.8 + 99.1043 C6H13N+ 1 99.1043 0.81 + 135.0479 C8H6FN+ 1 135.0479 0.2 + 136.0556 C8H7FN+ 1 136.0557 -0.7 + 150.0719 C9H9FN+ 1 150.0714 3.58 + 163.0427 C9H6FNO+ 1 163.0428 -0.59 + 163.0666 C9H8FN2+ 1 163.0666 0.13 + 169.0764 C11H9N2+ 2 169.076 2.06 + 174.0595 C10H7FN2+ 1 174.0588 3.9 + 174.0713 C11H9FN+ 1 174.0714 -0.23 + 175.0669 C10H8FN2+ 1 175.0666 1.62 + 175.079 C11H10FN+ 1 175.0792 -0.83 + 176.0744 C10H9FN2+ 1 176.0744 -0.03 + 184.0633 C11H8N2O+ 1 184.0631 0.87 + 189.0458 C10H6FN2O+ 1 189.0459 -0.27 + 189.0821 C11H10FN2+ 1 189.0823 -0.72 + 191.0615 C10H8FN2O+ 1 191.0615 0.16 + 197.1069 C13H13N2+ 1 197.1073 -2.11 + 202.0663 C12H9FNO+ 1 202.0663 0.02 + 203.0615 C11H8FN2O+ 1 203.0615 0.12 + 204.0693 C11H9FN2O+ 1 204.0693 -0.01 + 205.0777 C11H10FN2O+ 1 205.0772 2.6 + 215.0615 C12H8FN2O+ 1 215.0615 0.11 + 215.0974 C13H12FN2+ 1 215.0979 -2.13 + 216.0693 C12H9FN2O+ 1 216.0693 -0.17 + 217.0772 C12H10FN2O+ 1 217.0772 0.27 + 217.0897 C13H12FNO+ 1 217.0897 -0.03 + 217.1135 C13H14FN2+ 1 217.1136 -0.05 + 219.0928 C12H12FN2O+ 2 219.0928 -0.27 + 225.1022 C14H13N2O+ 1 225.1022 -0.18 + 227.0985 C14H12FN2+ 1 227.0979 2.78 + 229.0771 C13H10FN2O+ 2 229.0772 -0.12 + 230.0488 C12H7FN2O2+ 1 230.0486 0.72 + 230.0858 C13H11FN2O+ 1 230.085 3.53 + 231.0928 C13H12FN2O+ 1 231.0928 0.09 + 243.0933 C14H12FN2O+ 1 243.0928 2.06 + 245.1085 C14H14FN2O+ 2 245.1085 0.01 + 246.1117 C14H16NO3+ 1 246.1125 -2.93 + 257.1084 C15H14FN2O+ 2 257.1085 -0.38 + 258.0674 C13H9FN3O2+ 4 258.0673 0.32 + 259.1243 C15H16FN2O+ 1 259.1241 0.81 + 268.1451 C16H18N3O+ 3 268.1444 2.48 + 285.1272 C16H16FN3O+ 3 285.1272 0.03 + 286.0987 C15H13FN3O2+ 3 286.0986 0.12 + 288.1512 C16H19FN3O+ 2 288.1507 2 + 296.1775 C15H23FN3O2+ 1 296.1769 2.01 + 300.1139 C16H15FN3O2+ 2 300.1143 -1.26 + 314.1662 C18H21FN3O+ 1 314.1663 -0.51 + 316.1818 C18H23FN3O+ 1 316.182 -0.6 + 342.161 C19H21FN3O2+ 1 342.1612 -0.54 + 360.1715 C19H23FN3O3+ 1 360.1718 -0.93 +PK$NUM_PEAK: 59 +PK$PEAK: m/z int. rel.int. + 56.0492 31118.4 24 + 58.0649 16408.8 12 + 70.065 62516.6 48 + 72.0806 484860.9 377 + 84.0807 271261.8 211 + 85.0885 9650.7 7 + 86.0964 86078.1 66 + 96.0805 5368.7 4 + 98.0963 33592.2 26 + 99.1043 9999.6 7 + 135.0479 35917.8 27 + 136.0556 50292.9 39 + 150.0719 5944.3 4 + 163.0427 9779.3 7 + 163.0666 39107.9 30 + 169.0764 14385.3 11 + 174.0595 6173.5 4 + 174.0713 10317 8 + 175.0669 11210.4 8 + 175.079 12113.5 9 + 176.0744 44809.5 34 + 184.0633 19931.9 15 + 189.0458 66410.6 51 + 189.0821 47039.1 36 + 191.0615 19279.8 15 + 197.1069 7795.1 6 + 202.0663 27030.6 21 + 203.0615 310797.2 241 + 204.0693 405682.5 315 + 205.0777 48979.7 38 + 215.0615 21180.5 16 + 215.0974 7132.4 5 + 216.0693 27393.9 21 + 217.0772 71868.4 55 + 217.0897 16870.1 13 + 217.1135 39344.8 30 + 219.0928 11150.9 8 + 225.1022 28949 22 + 227.0985 19159.4 14 + 229.0771 68843.6 53 + 230.0488 8402.9 6 + 230.0858 12497.8 9 + 231.0928 147491.9 114 + 243.0933 15989.1 12 + 245.1085 1283564.2 999 + 246.1117 47964.1 37 + 257.1084 72411.7 56 + 258.0674 25053.3 19 + 259.1243 16420.2 12 + 268.1451 6156.7 4 + 285.1272 50274.7 39 + 286.0987 205771.3 160 + 288.1512 15429.8 12 + 296.1775 5247.7 4 + 300.1139 13640.8 10 + 314.1662 40827.8 31 + 316.1818 98277.8 76 + 342.161 128338.7 99 + 360.1715 76900 59 +// diff --git a/UFZ/MSBNK-UFZ-WANA028201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA028201AD6CPH.txt new file mode 100644 index 00000000000..97e33a0cd25 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA028201AD6CPH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA028201AD6CPH +RECORD_TITLE: Warfarin; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Warfarin +CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16O4 +CH$EXACT_MASS: 308.104858992 +CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O +CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 +CH$LINK: CAS 81-81-2 +CH$LINK: CHEBI 87732 +CH$LINK: KEGG C01541 +CH$LINK: PUBCHEM CID:54678486 +CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10442445 +CH$LINK: COMPTOX DTXSID5023742 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.273 min +MS$FOCUSED_ION: BASE_PEAK 309.1131 +MS$FOCUSED_ION: PRECURSOR_M/Z 309.1121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30227206 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0109000000-c94380c2cef0ada20b19 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.0804 C10H11O+ 1 147.0804 -0.5 + 163.0389 C9H7O3+ 1 163.039 -0.43 + 251.0703 C16H11O3+ 1 251.0703 0.02 + 291.1015 C19H15O3+ 1 291.1016 -0.18 + 309.1119 C19H17O4+ 1 309.1121 -0.77 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 147.0804 48403.9 24 + 163.0389 354864.2 176 + 251.0703 52871.2 26 + 291.1015 16229.9 8 + 309.1119 2003828.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA028203B085PH.txt b/UFZ/MSBNK-UFZ-WANA028203B085PH.txt new file mode 100644 index 00000000000..949e875d0b4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA028203B085PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA028203B085PH +RECORD_TITLE: Warfarin; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Warfarin +CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16O4 +CH$EXACT_MASS: 308.104858992 +CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O +CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 +CH$LINK: CAS 81-81-2 +CH$LINK: CHEBI 87732 +CH$LINK: KEGG C01541 +CH$LINK: PUBCHEM CID:54678486 +CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10442445 +CH$LINK: COMPTOX DTXSID5023742 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.273 min +MS$FOCUSED_ION: BASE_PEAK 309.1131 +MS$FOCUSED_ION: PRECURSOR_M/Z 309.1121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30227206 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-08fr-0924000000-0d6e7c6426d1bd15528a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.0805 C10H11O+ 1 147.0804 0.43 + 163.039 C9H7O3+ 1 163.039 0.42 + 189.0546 C11H9O3+ 1 189.0546 -0.1 + 251.0704 C16H11O3+ 1 251.0703 0.69 + 291.1019 C19H15O3+ 1 291.1016 1.07 + 309.1122 C19H17O4+ 1 309.1121 0.22 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 147.0805 277172.5 191 + 163.039 1449138.4 999 + 189.0546 4160 2 + 251.0704 447773.2 308 + 291.1019 37388.7 25 + 309.1122 815582.8 562 +// diff --git a/UFZ/MSBNK-UFZ-WANA028205070APH.txt b/UFZ/MSBNK-UFZ-WANA028205070APH.txt new file mode 100644 index 00000000000..6244118516c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA028205070APH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA028205070APH +RECORD_TITLE: Warfarin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Warfarin +CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16O4 +CH$EXACT_MASS: 308.104858992 +CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O +CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 +CH$LINK: CAS 81-81-2 +CH$LINK: CHEBI 87732 +CH$LINK: KEGG C01541 +CH$LINK: PUBCHEM CID:54678486 +CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10442445 +CH$LINK: COMPTOX DTXSID5023742 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.273 min +MS$FOCUSED_ION: BASE_PEAK 309.1131 +MS$FOCUSED_ION: PRECURSOR_M/Z 309.1121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30227206 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0ik9-0940000000-e2a4a29bb3a7bd072fae +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 129.07 C10H9+ 1 129.0699 1.09 + 147.0803 C10H11O+ 1 147.0804 -0.81 + 163.0388 C9H7O3+ 1 163.039 -0.8 + 189.0544 C11H9O3+ 1 189.0546 -0.9 + 251.0701 C16H11O3+ 1 251.0703 -0.83 + 291.1013 C19H15O3+ 1 291.1016 -0.92 + 309.1118 C19H17O4+ 1 309.1121 -1.06 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 129.07 4053.5 4 + 147.0803 215973.2 220 + 163.0388 980541.3 999 + 189.0544 7970.6 8 + 251.0701 629523.5 641 + 291.1013 23368.3 23 + 309.1118 57070.6 58 +// diff --git a/UFZ/MSBNK-UFZ-WANA028211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA028211C9CFPH.txt new file mode 100644 index 00000000000..95c3dcbc167 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA028211C9CFPH.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-UFZ-WANA028211C9CFPH +RECORD_TITLE: Warfarin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Warfarin +CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16O4 +CH$EXACT_MASS: 308.104858992 +CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O +CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 +CH$LINK: CAS 81-81-2 +CH$LINK: CHEBI 87732 +CH$LINK: KEGG C01541 +CH$LINK: PUBCHEM CID:54678486 +CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10442445 +CH$LINK: COMPTOX DTXSID5023742 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.283 min +MS$FOCUSED_ION: BASE_PEAK 309.1131 +MS$FOCUSED_ION: PRECURSOR_M/Z 309.1121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 23997154 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0w29-0970000000-e47675a9db6f1fe80871 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0543 C7H7+ 1 91.0542 0.95 + 121.0285 C7H5O2+ 1 121.0284 0.51 + 129.0699 C10H9+ 1 129.0699 0.02 + 131.0493 C9H7O+ 1 131.0491 0.91 + 147.0805 C10H11O+ 1 147.0804 0.13 + 163.039 C9H7O3+ 1 163.039 0.03 + 171.0803 C12H11O+ 1 171.0804 -0.7 + 173.0235 C10H5O3+ 1 173.0233 1.18 + 175.0389 C10H7O3+ 1 175.039 -0.13 + 183.0805 C13H11O+ 1 183.0804 0.42 + 189.0545 C11H9O3+ 1 189.0546 -0.48 + 191.034 C10H7O4+ 1 191.0339 0.63 + 223.0753 C15H11O2+ 1 223.0754 -0.12 + 251.0704 C16H11O3+ 1 251.0703 0.37 + 291.1016 C19H15O3+ 1 291.1016 0.27 + 309.1115 C19H17O4+ 1 309.1121 -1.93 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 91.0543 11457.7 6 + 121.0285 12382.3 6 + 129.0699 21033.9 11 + 131.0493 7877.9 4 + 147.0805 415381.6 218 + 163.039 1779024.8 935 + 171.0803 22999.4 12 + 173.0235 16301.8 8 + 175.0389 13588.6 7 + 183.0805 19356.2 10 + 189.0545 27938.9 14 + 191.034 22656.7 11 + 223.0753 4220.1 2 + 251.0704 1898932.1 999 + 291.1016 23129.2 12 + 309.1115 6619.5 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA028213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA028213D9F1PH.txt new file mode 100644 index 00000000000..64005f15e9c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA028213D9F1PH.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-UFZ-WANA028213D9F1PH +RECORD_TITLE: Warfarin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Warfarin +CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16O4 +CH$EXACT_MASS: 308.104858992 +CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O +CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 +CH$LINK: CAS 81-81-2 +CH$LINK: CHEBI 87732 +CH$LINK: KEGG C01541 +CH$LINK: PUBCHEM CID:54678486 +CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10442445 +CH$LINK: COMPTOX DTXSID5023742 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.283 min +MS$FOCUSED_ION: BASE_PEAK 309.1131 +MS$FOCUSED_ION: PRECURSOR_M/Z 309.1121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 23997154 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0w29-0960000000-ac2a69043d8f29009480 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9968 C3HO2+ 1 68.9971 -4.48 + 91.0542 C7H7+ 1 91.0542 -0.39 + 105.07 C8H9+ 1 105.0699 1.61 + 121.0284 C7H5O2+ 1 121.0284 0.26 + 129.07 C10H9+ 1 129.0699 0.61 + 131.0492 C9H7O+ 1 131.0491 0.56 + 147.0805 C10H11O+ 1 147.0804 0.44 + 155.0857 C12H11+ 1 155.0855 0.8 + 157.0285 C10H5O2+ 1 157.0284 0.59 + 163.039 C9H7O3+ 1 163.039 0.31 + 165.07 C13H9+ 1 165.0699 0.87 + 167.0856 C13H11+ 1 167.0855 0.67 + 171.0805 C12H11O+ 1 171.0804 0.1 + 173.0234 C10H5O3+ 1 173.0233 0.21 + 175.0389 C10H7O3+ 1 175.039 -0.48 + 178.078 C14H10+ 1 178.0777 1.79 + 179.0855 C14H11+ 1 179.0855 -0.17 + 183.0805 C13H11O+ 1 183.0804 0.42 + 189.0547 C11H9O3+ 1 189.0546 0.16 + 191.034 C10H7O4+ 1 191.0339 0.39 + 195.0805 C14H11O+ 1 195.0804 0.36 + 205.0648 C15H9O+ 1 205.0648 0.15 + 207.0804 C15H11O+ 1 207.0804 -0.04 + 223.0755 C15H11O2+ 1 223.0754 0.56 + 233.0599 C16H9O2+ 1 233.0597 0.67 + 251.0704 C16H11O3+ 1 251.0703 0.61 + 291.1017 C19H15O3+ 1 291.1016 0.58 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 68.9968 2013.1 1 + 91.0542 10802.8 9 + 105.07 3344.1 3 + 121.0284 41280.2 37 + 129.07 29232.9 26 + 131.0492 30198.9 27 + 147.0805 189722.9 174 + 155.0857 16238.7 14 + 157.0285 7615.6 6 + 163.039 903153.1 829 + 165.07 1884.9 1 + 167.0856 7227.8 6 + 171.0805 17272.9 15 + 173.0234 67561.4 62 + 175.0389 11223.3 10 + 178.078 2500.3 2 + 179.0855 6259.9 5 + 183.0805 100024.6 91 + 189.0547 16405.6 15 + 191.034 84923.7 78 + 195.0805 7922.5 7 + 205.0648 7008.1 6 + 207.0804 2625.1 2 + 223.0755 40920.7 37 + 233.0599 12297 11 + 251.0704 1087234.2 999 + 291.1017 4326.6 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA0282155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0282155BE0PH.txt new file mode 100644 index 00000000000..d90a22de58f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0282155BE0PH.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-UFZ-WANA0282155BE0PH +RECORD_TITLE: Warfarin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Warfarin +CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16O4 +CH$EXACT_MASS: 308.104858992 +CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O +CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 +CH$LINK: CAS 81-81-2 +CH$LINK: CHEBI 87732 +CH$LINK: KEGG C01541 +CH$LINK: PUBCHEM CID:54678486 +CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10442445 +CH$LINK: COMPTOX DTXSID5023742 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.283 min +MS$FOCUSED_ION: BASE_PEAK 309.1131 +MS$FOCUSED_ION: PRECURSOR_M/Z 309.1121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 23997154 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0ir0-0930000000-e079ca501d9fe6a510a4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9968 C3HO2+ 1 68.9971 -4.81 + 91.0542 C7H7+ 1 91.0542 -0.05 + 105.0697 C8H9+ 1 105.0699 -2.02 + 121.0284 C7H5O2+ 1 121.0284 -0.25 + 128.0615 C10H8+ 1 128.0621 -4.04 + 129.0699 C10H9+ 1 129.0699 -0.1 + 131.0491 C9H7O+ 1 131.0491 -0.38 + 147.0804 C10H11O+ 1 147.0804 -0.29 + 155.0855 C12H11+ 1 155.0855 -0.29 + 157.0284 C10H5O2+ 1 157.0284 -0.09 + 163.0389 C9H7O3+ 1 163.039 -0.16 + 165.0699 C13H9+ 1 165.0699 0.41 + 167.0855 C13H11+ 1 167.0855 0.12 + 171.0805 C12H11O+ 1 171.0804 0.19 + 173.0233 C10H5O3+ 1 173.0233 -0.32 + 175.0391 C10H7O3+ 1 175.039 0.74 + 178.0777 C14H10+ 1 178.0777 0.08 + 179.0857 C14H11+ 1 179.0855 1.2 + 183.0804 C13H11O+ 1 183.0804 0 + 189.0546 C11H9O3+ 1 189.0546 -0.16 + 191.0338 C10H7O4+ 1 191.0339 -0.25 + 195.0803 C14H11O+ 1 195.0804 -0.57 + 205.0489 C11H9O4+ 1 205.0495 -2.91 + 205.0647 C15H9O+ 1 205.0648 -0.44 + 207.0803 C15H11O+ 1 207.0804 -0.85 + 223.0753 C15H11O2+ 1 223.0754 -0.19 + 233.0598 C16H9O2+ 1 233.0597 0.35 + 251.0703 C16H11O3+ 1 251.0703 0.07 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 68.9968 1393.6 3 + 91.0542 8675.1 18 + 105.0697 3282.6 7 + 121.0284 87555.3 191 + 128.0615 1575.1 3 + 129.0699 28733.6 62 + 131.0491 42785.9 93 + 147.0804 66960.8 146 + 155.0855 57430.3 125 + 157.0284 10890.2 23 + 163.0389 457801.6 999 + 165.0699 6365 13 + 167.0855 18716.5 40 + 171.0805 8837.6 19 + 173.0233 87454.9 190 + 175.0391 6454.4 14 + 178.0777 9912.7 21 + 179.0857 11000.9 24 + 183.0804 126686 276 + 189.0546 9205.6 20 + 191.0338 109106.8 238 + 195.0803 8869.8 19 + 205.0489 2296.1 5 + 205.0647 13863.9 30 + 207.0803 3447.3 7 + 223.0753 64144.3 139 + 233.0598 21563.5 47 + 251.0703 396484.4 865 +// diff --git a/UFZ/MSBNK-UFZ-WANA0282213166PH.txt b/UFZ/MSBNK-UFZ-WANA0282213166PH.txt new file mode 100644 index 00000000000..c6580ae1ef2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0282213166PH.txt @@ -0,0 +1,140 @@ +ACCESSION: MSBNK-UFZ-WANA0282213166PH +RECORD_TITLE: Warfarin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Warfarin +CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16O4 +CH$EXACT_MASS: 308.104858992 +CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O +CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 +CH$LINK: CAS 81-81-2 +CH$LINK: CHEBI 87732 +CH$LINK: KEGG C01541 +CH$LINK: PUBCHEM CID:54678486 +CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10442445 +CH$LINK: COMPTOX DTXSID5023742 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.253 min +MS$FOCUSED_ION: BASE_PEAK 309.1127 +MS$FOCUSED_ION: PRECURSOR_M/Z 309.1121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 39873476 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0229-0910000000-6e213ce937b26309ac97 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0383 C5H5+ 1 65.0386 -3.61 + 68.9969 C3HO2+ 1 68.9971 -2.93 + 77.0385 C6H5+ 1 77.0386 -1.2 + 91.0542 C7H7+ 1 91.0542 -0.82 + 93.0334 C6H5O+ 1 93.0335 -0.48 + 95.0491 C6H7O+ 1 95.0491 -0.41 + 103.0542 C8H7+ 1 103.0542 -0.45 + 105.0335 C7H5O+ 1 105.0335 -0.29 + 105.0697 C8H9+ 1 105.0699 -1.39 + 107.0489 C7H7O+ 1 107.0491 -1.93 + 111.0442 C6H7O2+ 1 111.0441 0.9 + 119.049 C8H7O+ 1 119.0491 -0.96 + 121.0283 C7H5O2+ 1 121.0284 -0.5 + 128.062 C10H8+ 1 128.0621 -0.32 + 129.0335 C9H5O+ 1 129.0335 0.1 + 129.0698 C10H9+ 1 129.0699 -0.56 + 130.0412 C9H6O+ 1 130.0413 -1.07 + 131.049 C9H7O+ 1 131.0491 -0.71 + 139.0388 C7H7O3+ 1 139.039 -1.53 + 141.0697 C11H9+ 1 141.0699 -1.07 + 143.0852 C11H11+ 1 143.0855 -2.35 + 145.0284 C9H5O2+ 1 145.0284 -0.1 + 147.0803 C10H11O+ 1 147.0804 -0.68 + 152.0621 C12H8+ 1 152.0621 0.55 + 153.0698 C12H9+ 1 153.0699 -0.36 + 155.0855 C12H11+ 1 155.0855 -0.37 + 157.0283 C10H5O2+ 1 157.0284 -0.37 + 163.0389 C9H7O3+ 1 163.039 -0.3 + 165.0699 C13H9+ 1 165.0699 -0.09 + 167.0855 C13H11+ 1 167.0855 -0.44 + 171.0804 C12H11O+ 1 171.0804 -0.27 + 173.0232 C10H5O3+ 1 173.0233 -0.6 + 175.039 C10H7O3+ 1 175.039 -0.07 + 177.0697 C14H9+ 1 177.0699 -1.18 + 178.0777 C14H10+ 1 178.0777 -0.14 + 179.0855 C14H11+ 1 179.0855 -0.22 + 181.0653 C13H9O+ 1 181.0648 2.87 + 183.0804 C13H11O+ 1 183.0804 -0.24 + 189.0544 C11H9O3+ 1 189.0546 -1.24 + 191.0338 C10H7O4+ 1 191.0339 -0.53 + 195.0802 C14H11O+ 1 195.0804 -1.03 + 205.0494 C11H9O4+ 1 205.0495 -0.7 + 205.0646 C15H9O+ 1 205.0648 -0.76 + 223.0752 C15H11O2+ 1 223.0754 -0.61 + 233.0596 C16H9O2+ 1 233.0597 -0.33 + 249.0545 C16H9O3+ 1 249.0546 -0.4 + 251.0702 C16H11O3+ 1 251.0703 -0.45 +PK$NUM_PEAK: 47 +PK$PEAK: m/z int. rel.int. + 65.0383 13273.3 9 + 68.9969 14701.5 10 + 77.0385 88932.8 61 + 91.0542 77289.5 53 + 93.0334 34459.5 23 + 95.0491 95166.2 65 + 103.0542 66489.6 45 + 105.0335 19515.6 13 + 105.0697 11636.3 8 + 107.0489 10886.8 7 + 111.0442 4070 2 + 119.049 20030.7 13 + 121.0283 842557.4 582 + 128.062 13013.6 8 + 129.0335 14125.1 9 + 129.0698 154490 106 + 130.0412 17042.4 11 + 131.049 226882.5 156 + 139.0388 15368.3 10 + 141.0697 7806.6 5 + 143.0852 8676.1 5 + 145.0284 16995 11 + 147.0803 138519.2 95 + 152.0621 6834.5 4 + 153.0698 15023.7 10 + 155.0855 545076.5 376 + 157.0283 70241.4 48 + 163.0389 1444950.6 999 + 165.0699 52496.7 36 + 167.0855 150071.5 103 + 171.0804 19743.2 13 + 173.0232 347513.9 240 + 175.039 19264.5 13 + 177.0697 14933.3 10 + 178.0777 86202.6 59 + 179.0855 44845.1 31 + 181.0653 10144.1 7 + 183.0804 489118.4 338 + 189.0544 34767.3 24 + 191.0338 477917.8 330 + 195.0802 44442.6 30 + 205.0494 13283.4 9 + 205.0646 71799.6 49 + 223.0752 304496.6 210 + 233.0596 91163.6 63 + 249.0545 19813 13 + 251.0702 608076.2 420 +// diff --git a/UFZ/MSBNK-UFZ-WANA0282237762PH.txt b/UFZ/MSBNK-UFZ-WANA0282237762PH.txt new file mode 100644 index 00000000000..c3efe5f7a2d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0282237762PH.txt @@ -0,0 +1,152 @@ +ACCESSION: MSBNK-UFZ-WANA0282237762PH +RECORD_TITLE: Warfarin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Warfarin +CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16O4 +CH$EXACT_MASS: 308.104858992 +CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O +CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 +CH$LINK: CAS 81-81-2 +CH$LINK: CHEBI 87732 +CH$LINK: KEGG C01541 +CH$LINK: PUBCHEM CID:54678486 +CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10442445 +CH$LINK: COMPTOX DTXSID5023742 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.253 min +MS$FOCUSED_ION: BASE_PEAK 309.1127 +MS$FOCUSED_ION: PRECURSOR_M/Z 309.1121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 39873476 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0229-1900000000-f0ec9365c8976d089955 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0383 C5H5+ 1 65.0386 -3.73 + 68.9969 C3HO2+ 1 68.9971 -2.82 + 77.0384 C6H5+ 1 77.0386 -1.8 + 79.0541 C6H7+ 1 79.0542 -1.32 + 89.0385 C7H5+ 1 89.0386 -0.82 + 91.0542 C7H7+ 1 91.0542 -0.82 + 93.0334 C6H5O+ 1 93.0335 -0.97 + 95.049 C6H7O+ 1 95.0491 -1.05 + 102.0466 C8H6+ 1 102.0464 2.09 + 103.0541 C8H7+ 1 103.0542 -0.89 + 105.0335 C7H5O+ 1 105.0335 -0.29 + 105.0698 C8H9+ 1 105.0699 -0.59 + 107.0489 C7H7O+ 1 107.0491 -2.35 + 111.0441 C6H7O2+ 1 111.0441 0.62 + 115.0539 C9H7+ 1 115.0542 -2.79 + 119.0491 C8H7O+ 1 119.0491 -0.38 + 121.0283 C7H5O2+ 1 121.0284 -0.94 + 128.062 C10H8+ 1 128.0621 -0.56 + 129.0334 C9H5O+ 1 129.0335 -0.73 + 129.0698 C10H9+ 1 129.0699 -0.56 + 130.0411 C9H6O+ 1 130.0413 -1.54 + 131.049 C9H7O+ 1 131.0491 -0.94 + 139.0389 C7H7O3+ 1 139.039 -0.55 + 141.0697 C11H9+ 1 141.0699 -1.51 + 143.0852 C11H11+ 1 143.0855 -2.03 + 145.0284 C9H5O2+ 1 145.0284 0.21 + 147.0803 C10H11O+ 1 147.0804 -0.68 + 152.062 C12H8+ 1 152.0621 -0.45 + 153.0696 C12H9+ 1 153.0699 -1.66 + 154.0774 C12H10+ 1 154.0777 -1.95 + 155.0854 C12H11+ 1 155.0855 -0.77 + 157.0283 C10H5O2+ 1 157.0284 -0.95 + 163.0388 C9H7O3+ 1 163.039 -0.77 + 165.0698 C13H9+ 1 165.0699 -0.64 + 166.0775 C13H10+ 1 166.0777 -1 + 167.0854 C13H11+ 1 167.0855 -0.9 + 171.0801 C12H11O+ 1 171.0804 -2.23 + 173.0232 C10H5O3+ 1 173.0233 -0.78 + 175.0395 C10H7O3+ 1 175.039 2.89 + 177.0696 C14H9+ 1 177.0699 -1.43 + 178.0776 C14H10+ 1 178.0777 -0.65 + 179.0854 C14H11+ 1 179.0855 -0.73 + 181.0645 C13H9O+ 1 181.0648 -1.43 + 183.0803 C13H11O+ 1 183.0804 -0.65 + 189.0547 C11H9O3+ 1 189.0546 0.21 + 191.0337 C10H7O4+ 1 191.0339 -0.85 + 195.0804 C14H11O+ 1 195.0804 -0.09 + 205.049 C11H9O4+ 1 205.0495 -2.41 + 205.0646 C15H9O+ 1 205.0648 -1.06 + 223.0752 C15H11O2+ 1 223.0754 -0.88 + 233.0596 C16H9O2+ 1 233.0597 -0.53 + 249.0546 C16H9O3+ 1 249.0546 -0.27 + 251.07 C16H11O3+ 1 251.0703 -1.05 +PK$NUM_PEAK: 53 +PK$PEAK: m/z int. rel.int. + 65.0383 33155.1 33 + 68.9969 29802.6 29 + 77.0384 142114.8 141 + 79.0541 8058 8 + 89.0385 9301.4 9 + 91.0542 86299.2 86 + 93.0334 73381.6 73 + 95.049 123238.1 122 + 102.0466 3817.7 3 + 103.0541 126329.4 126 + 105.0335 22853.9 22 + 105.0698 14776 14 + 107.0489 11263.4 11 + 111.0441 9439.1 9 + 115.0539 5499 5 + 119.0491 18424.8 18 + 121.0283 1001483.9 999 + 128.062 21815.6 21 + 129.0334 26649.3 26 + 129.0698 100575 100 + 130.0411 17539.2 17 + 131.049 162058.5 161 + 139.0389 17719.1 17 + 141.0697 5601.3 5 + 143.0852 6204 6 + 145.0284 18266.8 18 + 147.0803 42091 41 + 152.062 27664.5 27 + 153.0696 23757.8 23 + 154.0774 8909.7 8 + 155.0854 432618.6 431 + 157.0283 55647.4 55 + 163.0388 721432.8 719 + 165.0698 64915.8 64 + 166.0775 8530.8 8 + 167.0854 149688.8 149 + 171.0801 7897.4 7 + 173.0232 187123 186 + 175.0395 6392.3 6 + 177.0696 23967.1 23 + 178.0776 112268 111 + 179.0854 22715.7 22 + 181.0645 7382.4 7 + 183.0803 207094.2 206 + 189.0547 14413.1 14 + 191.0337 260443.2 259 + 195.0804 21631.8 21 + 205.049 4031.9 4 + 205.0646 68148.3 67 + 223.0752 164850.6 164 + 233.0596 53946.8 53 + 249.0546 15015.2 14 + 251.07 128669.1 128 +// diff --git a/UFZ/MSBNK-UFZ-WANA028225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA028225AF82PH.txt new file mode 100644 index 00000000000..80e82e67496 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA028225AF82PH.txt @@ -0,0 +1,144 @@ +ACCESSION: MSBNK-UFZ-WANA028225AF82PH +RECORD_TITLE: Warfarin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Warfarin +CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16O4 +CH$EXACT_MASS: 308.104858992 +CH$SMILES: CC(=O)CC(C1=CC=CC=C1)C1=C(O)C2=CC=CC=C2OC1=O +CH$IUPAC: InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3 +CH$LINK: CAS 81-81-2 +CH$LINK: CHEBI 87732 +CH$LINK: KEGG C01541 +CH$LINK: PUBCHEM CID:54678486 +CH$LINK: INCHIKEY PJVWKTKQMONHTI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10442445 +CH$LINK: COMPTOX DTXSID5023742 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.253 min +MS$FOCUSED_ION: BASE_PEAK 309.1127 +MS$FOCUSED_ION: PRECURSOR_M/Z 309.1121 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 39873476 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-1900000000-c9bf6bf321fd5e155154 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -3.26 + 68.9969 C3HO2+ 1 68.9971 -2.6 + 77.0385 C6H5+ 1 77.0386 -1.4 + 79.0542 C6H7+ 1 79.0542 -0.84 + 89.0386 C7H5+ 1 89.0386 -0.22 + 91.0542 C7H7+ 1 91.0542 -0.74 + 93.0334 C6H5O+ 1 93.0335 -0.97 + 95.0491 C6H7O+ 1 95.0491 -0.57 + 102.0464 C8H6+ 1 102.0464 -0.37 + 103.0542 C8H7+ 1 103.0542 -0.59 + 105.0334 C7H5O+ 1 105.0335 -0.72 + 107.0489 C7H7O+ 1 107.0491 -2.35 + 111.0439 C6H7O2+ 1 111.0441 -1.23 + 115.054 C9H7+ 1 115.0542 -1.6 + 119.0491 C8H7O+ 1 119.0491 -0.45 + 121.0283 C7H5O2+ 1 121.0284 -0.62 + 128.062 C10H8+ 1 128.0621 -0.68 + 129.0334 C9H5O+ 1 129.0335 -0.37 + 129.0698 C10H9+ 1 129.0699 -0.44 + 130.0414 C9H6O+ 1 130.0413 0.34 + 131.049 C9H7O+ 1 131.0491 -0.94 + 139.0387 C7H7O3+ 1 139.039 -2.19 + 141.0702 C11H9+ 1 141.0699 2.06 + 145.0284 C9H5O2+ 1 145.0284 0 + 147.0802 C10H11O+ 1 147.0804 -1.72 + 152.0619 C12H8+ 1 152.0621 -1.05 + 153.0697 C12H9+ 1 153.0699 -1.16 + 154.0778 C12H10+ 1 154.0777 0.33 + 155.0854 C12H11+ 1 155.0855 -0.57 + 157.0283 C10H5O2+ 1 157.0284 -0.86 + 163.0389 C9H7O3+ 1 163.039 -0.49 + 165.0698 C13H9+ 1 165.0699 -0.55 + 166.0776 C13H10+ 1 166.0777 -0.36 + 167.0855 C13H11+ 1 167.0855 -0.44 + 173.0232 C10H5O3+ 1 173.0233 -0.6 + 175.039 C10H7O3+ 1 175.039 0.45 + 177.0697 C14H9+ 1 177.0699 -0.74 + 178.0776 C14H10+ 1 178.0777 -0.4 + 179.0855 C14H11+ 1 179.0855 0.03 + 181.0646 C13H9O+ 1 181.0648 -0.84 + 183.0804 C13H11O+ 1 183.0804 -0.4 + 189.0548 C11H9O3+ 1 189.0546 0.7 + 191.0337 C10H7O4+ 1 191.0339 -0.85 + 195.0804 C14H11O+ 1 195.0804 -0.4 + 205.0648 C15H9O+ 1 205.0648 -0.17 + 223.0752 C15H11O2+ 1 223.0754 -0.68 + 233.0597 C16H9O2+ 1 233.0597 0.13 + 249.0549 C16H9O3+ 1 249.0546 1.01 + 251.07 C16H11O3+ 1 251.0703 -1.24 +PK$NUM_PEAK: 49 +PK$PEAK: m/z int. rel.int. + 65.0384 67366.1 84 + 68.9969 23925.8 30 + 77.0385 132959.5 166 + 79.0542 8200.2 10 + 89.0386 9512.6 11 + 91.0542 65791.3 82 + 93.0334 87972.5 110 + 95.0491 95235.9 119 + 102.0464 8533.9 10 + 103.0542 135100.3 169 + 105.0334 15861.4 19 + 107.0489 5649 7 + 111.0439 16842.3 21 + 115.054 5852.7 7 + 119.0491 11204.7 14 + 121.0283 796340 999 + 128.062 23405.4 29 + 129.0334 23612.8 29 + 129.0698 41926.4 52 + 130.0414 12419.9 15 + 131.049 72101.1 90 + 139.0387 11402.2 14 + 141.0702 3916.5 4 + 145.0284 17989.2 22 + 147.0802 7572.7 9 + 152.0619 35816.8 44 + 153.0697 24404 30 + 154.0778 8562.1 10 + 155.0854 212932.2 267 + 157.0283 28252.9 35 + 163.0389 258154.6 323 + 165.0698 56744.2 71 + 166.0776 13169.6 16 + 167.0855 84895.4 106 + 173.0232 60808.6 76 + 175.039 4131.3 5 + 177.0697 17121.2 21 + 178.0776 86432.9 108 + 179.0855 8711 10 + 181.0646 6740.2 8 + 183.0804 46823.8 58 + 189.0548 5395 6 + 191.0337 88165.6 110 + 195.0804 8681.3 10 + 205.0648 44002.3 55 + 223.0752 57584.2 72 + 233.0597 22037.1 27 + 249.0549 6825.7 8 + 251.07 17884.9 22 +// diff --git a/UFZ/MSBNK-UFZ-WANA028801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA028801AD6CPH.txt new file mode 100644 index 00000000000..ca90a28a473 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA028801AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA028801AD6CPH +RECORD_TITLE: 2-Isopropylthioxanthone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Isopropylthioxanthone +CH$NAME: 2-propan-2-ylthioxanthen-9-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14OS +CH$EXACT_MASS: 254.076536068 +CH$SMILES: CC(C)C1=CC=C2SC3=C(C=CC=C3)C(=O)C2=C1 +CH$IUPAC: InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3 +CH$LINK: CAS 5495-84-1 +CH$LINK: PUBCHEM CID:79633 +CH$LINK: INCHIKEY KTALPKYXQZGAEG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71936 +CH$LINK: COMPTOX DTXSID1044691 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.621 min +MS$FOCUSED_ION: BASE_PEAK 255.0848 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.0838 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8795858 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0090000000-01e676716d83c19aebf3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 213.0374 C13H9OS+ 1 213.0369 2.7 + 255.0838 C16H15OS+ 1 255.0838 0.1 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 213.0374 2015.7 1 + 255.0838 1516898.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA028803B085PH.txt b/UFZ/MSBNK-UFZ-WANA028803B085PH.txt new file mode 100644 index 00000000000..9cd5e03de56 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA028803B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA028803B085PH +RECORD_TITLE: 2-Isopropylthioxanthone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Isopropylthioxanthone +CH$NAME: 2-propan-2-ylthioxanthen-9-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14OS +CH$EXACT_MASS: 254.076536068 +CH$SMILES: CC(C)C1=CC=C2SC3=C(C=CC=C3)C(=O)C2=C1 +CH$IUPAC: InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3 +CH$LINK: CAS 5495-84-1 +CH$LINK: PUBCHEM CID:79633 +CH$LINK: INCHIKEY KTALPKYXQZGAEG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71936 +CH$LINK: COMPTOX DTXSID1044691 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.621 min +MS$FOCUSED_ION: BASE_PEAK 255.0848 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.0838 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8795858 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0090000000-44eb749fe4c7e810abf1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 213.0369 C13H9OS+ 1 213.0369 0.41 + 255.0838 C16H15OS+ 1 255.0838 -0.02 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 213.0369 11033.8 9 + 255.0838 1209425.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA028805070APH.txt b/UFZ/MSBNK-UFZ-WANA028805070APH.txt new file mode 100644 index 00000000000..21fb413c9d9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA028805070APH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA028805070APH +RECORD_TITLE: 2-Isopropylthioxanthone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Isopropylthioxanthone +CH$NAME: 2-propan-2-ylthioxanthen-9-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14OS +CH$EXACT_MASS: 254.076536068 +CH$SMILES: CC(C)C1=CC=C2SC3=C(C=CC=C3)C(=O)C2=C1 +CH$IUPAC: InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3 +CH$LINK: CAS 5495-84-1 +CH$LINK: PUBCHEM CID:79633 +CH$LINK: INCHIKEY KTALPKYXQZGAEG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71936 +CH$LINK: COMPTOX DTXSID1044691 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.621 min +MS$FOCUSED_ION: BASE_PEAK 255.0848 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.0838 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8795858 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0090000000-21b69bd7606f1f69d5ba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 213.0375 C13H9OS+ 1 213.0369 2.99 + 255.0845 C16H15OS+ 1 255.0838 2.55 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 213.0375 128596.2 133 + 255.0845 963332.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0288213166PH.txt b/UFZ/MSBNK-UFZ-WANA0288213166PH.txt new file mode 100644 index 00000000000..b7df2e87d11 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0288213166PH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA0288213166PH +RECORD_TITLE: 2-Isopropylthioxanthone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Isopropylthioxanthone +CH$NAME: 2-propan-2-ylthioxanthen-9-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14OS +CH$EXACT_MASS: 254.076536068 +CH$SMILES: CC(C)C1=CC=C2SC3=C(C=CC=C3)C(=O)C2=C1 +CH$IUPAC: InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3 +CH$LINK: CAS 5495-84-1 +CH$LINK: PUBCHEM CID:79633 +CH$LINK: INCHIKEY KTALPKYXQZGAEG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71936 +CH$LINK: COMPTOX DTXSID1044691 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.628 min +MS$FOCUSED_ION: BASE_PEAK 255.0845 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.0838 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10848133 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0190000000-0beb7cbf323f360cc927 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.0702 C11H9+ 1 141.0699 2.17 + 152.0617 C12H8+ 1 152.0621 -2.46 + 184.034 C12H8S+ 1 184.0341 -0.53 + 185.0419 C12H9S+ 1 185.0419 -0.52 + 197.042 C13H9S+ 1 197.0419 0.18 + 212.029 C13H8OS+ 1 212.029 -0.12 + 213.0367 C13H9OS+ 1 213.0369 -0.54 + 225.0365 C14H9OS+ 1 225.0369 -1.72 + 239.0523 C15H11OS+ 1 239.0525 -1.03 + 240.0603 C15H12OS+ 1 240.0603 -0.33 + 255.0836 C16H15OS+ 1 255.0838 -0.92 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 141.0702 3046.4 1 + 152.0617 7949.2 3 + 184.034 229219 93 + 185.0419 62223 25 + 197.042 4282.8 1 + 212.029 11383 4 + 213.0367 2450181.8 999 + 225.0365 9686.4 3 + 239.0523 57082.9 23 + 240.0603 28296.3 11 + 255.0836 31997.8 13 +// diff --git a/UFZ/MSBNK-UFZ-WANA0288237762PH.txt b/UFZ/MSBNK-UFZ-WANA0288237762PH.txt new file mode 100644 index 00000000000..de0de4abc58 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0288237762PH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA0288237762PH +RECORD_TITLE: 2-Isopropylthioxanthone; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Isopropylthioxanthone +CH$NAME: 2-propan-2-ylthioxanthen-9-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14OS +CH$EXACT_MASS: 254.076536068 +CH$SMILES: CC(C)C1=CC=C2SC3=C(C=CC=C3)C(=O)C2=C1 +CH$IUPAC: InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3 +CH$LINK: CAS 5495-84-1 +CH$LINK: PUBCHEM CID:79633 +CH$LINK: INCHIKEY KTALPKYXQZGAEG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71936 +CH$LINK: COMPTOX DTXSID1044691 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.628 min +MS$FOCUSED_ION: BASE_PEAK 255.0845 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.0838 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10848133 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0390000000-20abcff7417d8aeb8a31 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0331 C7H5O+ 1 105.0335 -3.99 + 141.0698 C11H9+ 1 141.0699 -0.43 + 152.0621 C12H8+ 1 152.0621 0.55 + 180.0564 C13H8O+ 1 180.057 -3.14 + 181.0654 C13H9O+ 1 181.0648 3.2 + 183.0265 C12H7S+ 1 183.0263 1.21 + 184.0341 C12H8S+ 1 184.0341 -0.12 + 185.0419 C12H9S+ 1 185.0419 -0.36 + 196.0344 C13H8S+ 1 196.0341 1.42 + 197.0422 C13H9S+ 1 197.0419 1.11 + 211.0573 C14H11S+ 1 211.0576 -1.25 + 212.0292 C13H8OS+ 1 212.029 0.67 + 213.0368 C13H9OS+ 1 213.0369 -0.32 + 214.0403 C16H6O+ 1 214.0413 -4.53 + 225.0369 C14H9OS+ 1 225.0369 0.04 + 239.0524 C15H11OS+ 1 239.0525 -0.46 + 240.0607 C15H12OS+ 1 240.0603 1.71 + 255.0837 C16H15OS+ 1 255.0838 -0.56 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 105.0331 1572.8 1 + 141.0698 7608.8 7 + 152.0621 15198 14 + 180.0564 1464.6 1 + 181.0654 1168.1 1 + 183.0265 3552.6 3 + 184.0341 406490.8 383 + 185.0419 69731 65 + 196.0344 1432.2 1 + 197.0422 7701.7 7 + 211.0573 1262.4 1 + 212.0292 15088.3 14 + 213.0368 1059601.8 999 + 214.0403 8636.6 8 + 225.0369 9601.7 9 + 239.0524 62840 59 + 240.0607 8884.1 8 + 255.0837 2936.6 2 +// diff --git a/UFZ/MSBNK-UFZ-WANA028825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA028825AF82PH.txt new file mode 100644 index 00000000000..43877741c62 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA028825AF82PH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA028825AF82PH +RECORD_TITLE: 2-Isopropylthioxanthone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Isopropylthioxanthone +CH$NAME: 2-propan-2-ylthioxanthen-9-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H14OS +CH$EXACT_MASS: 254.076536068 +CH$SMILES: CC(C)C1=CC=C2SC3=C(C=CC=C3)C(=O)C2=C1 +CH$IUPAC: InChI=1S/C16H14OS/c1-10(2)11-7-8-15-13(9-11)16(17)12-5-3-4-6-14(12)18-15/h3-10H,1-2H3 +CH$LINK: CAS 5495-84-1 +CH$LINK: PUBCHEM CID:79633 +CH$LINK: INCHIKEY KTALPKYXQZGAEG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71936 +CH$LINK: COMPTOX DTXSID1044691 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.628 min +MS$FOCUSED_ION: BASE_PEAK 255.0845 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.0838 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10848133 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01q9-0970000000-e0d5e284bdfcce58e9df +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0335 C7H5O+ 1 105.0335 0.51 + 141.0701 C11H9+ 1 141.0699 1.63 + 152.0623 C12H8+ 1 152.0621 1.86 + 180.0573 C13H8O+ 1 180.057 1.86 + 181.0644 C13H9O+ 1 181.0648 -2.36 + 183.0267 C12H7S+ 1 183.0263 2.05 + 184.0344 C12H8S+ 1 184.0341 1.71 + 185.0422 C12H9S+ 1 185.0419 1.21 + 196.0346 C13H8S+ 1 196.0341 2.51 + 197.0423 C13H9S+ 1 197.0419 1.66 + 211.0581 C14H11S+ 1 211.0576 2.51 + 212.0294 C13H8OS+ 1 212.029 1.83 + 213.0372 C13H9OS+ 1 213.0369 1.54 + 225.0371 C14H9OS+ 1 225.0369 1.06 + 239.0528 C15H11OS+ 1 239.0525 1.33 + 240.0604 C15H12OS+ 1 240.0603 0.18 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 105.0335 3451.1 6 + 141.0701 12640.5 22 + 152.0623 21472.9 37 + 180.0573 2142 3 + 181.0644 1322.9 2 + 183.0267 5265.4 9 + 184.0344 569627.8 999 + 185.0422 56395.8 98 + 196.0346 1168.4 2 + 197.0423 13003 22 + 211.0581 2105.1 3 + 212.0294 14306.6 25 + 213.0372 482647.5 846 + 225.0371 11290.5 19 + 239.0528 59304.9 104 + 240.0604 3279.8 5 +// diff --git a/UFZ/MSBNK-UFZ-WANA029001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA029001AD6CPH.txt new file mode 100644 index 00000000000..dd637121799 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA029001AD6CPH.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-UFZ-WANA029001AD6CPH +RECORD_TITLE: 4-Methylbenzylidene camphor; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Methylbenzylidene camphor +CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H22O +CH$EXACT_MASS: 254.167065324 +CH$SMILES: CC1=CC=C(C=C2C3CCC(C)(C2=O)C3(C)C)C=C1 +CH$IUPAC: InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3 +CH$LINK: CAS 36861-47-9 +CH$LINK: PUBCHEM CID:37563 +CH$LINK: INCHIKEY HEOCBCNFKCOKBX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21230038 +CH$LINK: COMPTOX DTXSID8047896 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.561 min +MS$FOCUSED_ION: BASE_PEAK 255.1746 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.1743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20801692 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0090000000-53bf423c73002e0749e5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0646 C6H9O+ 1 97.0648 -1.96 + 111.0803 C7H11O+ 1 111.0804 -1.64 + 157.1007 C12H13+ 1 157.1012 -3.33 + 171.116 C13H15+ 1 171.1168 -4.68 + 185.0964 C13H13O+ 1 185.0961 1.59 + 197.1327 C15H17+ 1 197.1325 1.14 + 199.1122 C14H15O+ 1 199.1117 2.11 + 211.1475 C16H19+ 1 211.1481 -3.18 + 213.1271 C15H17O+ 1 213.1274 -1.52 + 227.1796 C17H23+ 1 227.1794 0.74 + 237.1633 C18H21+ 1 237.1638 -2.02 + 255.1738 C18H23O+ 1 255.1743 -2.23 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 97.0646 3897.9 1 + 111.0803 9718.4 3 + 157.1007 10006.6 3 + 171.116 3941.2 1 + 185.0964 4815.6 1 + 197.1327 3782.6 1 + 199.1122 4941.8 1 + 211.1475 3957.6 1 + 213.1271 4280.7 1 + 227.1796 4794.7 1 + 237.1633 25045.9 9 + 255.1738 2775793.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA029003B085PH.txt b/UFZ/MSBNK-UFZ-WANA029003B085PH.txt new file mode 100644 index 00000000000..02217dd4ded --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA029003B085PH.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-UFZ-WANA029003B085PH +RECORD_TITLE: 4-Methylbenzylidene camphor; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Methylbenzylidene camphor +CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H22O +CH$EXACT_MASS: 254.167065324 +CH$SMILES: CC1=CC=C(C=C2C3CCC(C)(C2=O)C3(C)C)C=C1 +CH$IUPAC: InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3 +CH$LINK: CAS 36861-47-9 +CH$LINK: PUBCHEM CID:37563 +CH$LINK: INCHIKEY HEOCBCNFKCOKBX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21230038 +CH$LINK: COMPTOX DTXSID8047896 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.561 min +MS$FOCUSED_ION: BASE_PEAK 255.1746 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.1743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20801692 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0190000000-2c8bc86572f04a6787b8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 85.0647 C5H9O+ 1 85.0648 -0.97 + 95.0855 C7H11+ 1 95.0855 -0.51 + 97.0645 C6H9O+ 1 97.0648 -2.59 + 99.0803 C6H11O+ 1 99.0804 -1.91 + 105.0695 C8H9+ 1 105.0699 -3.13 + 109.101 C8H13+ 1 109.1012 -1.54 + 111.0802 C7H11O+ 1 111.0804 -2.19 + 119.049 C8H7O+ 1 119.0491 -0.94 + 119.0856 C9H11+ 1 119.0855 0.34 + 131.0853 C10H11+ 1 131.0855 -1.84 + 143.0853 C11H11+ 1 143.0855 -1.48 + 145.101 C11H13+ 1 145.1012 -0.96 + 147.1162 C11H15+ 1 147.1168 -4.09 + 157.1008 C12H13+ 1 157.1012 -2.26 + 159.1164 C12H15+ 1 159.1168 -2.71 + 163.1114 C11H15O+ 1 163.1117 -2.31 + 169.1004 C13H13+ 1 169.1012 -4.4 + 171.0798 C12H11O+ 1 171.0804 -3.47 + 171.1165 C13H15+ 1 171.1168 -2.09 + 173.0954 C12H13O+ 1 173.0961 -3.85 + 183.1163 C14H15+ 1 183.1168 -2.97 + 185.0957 C13H13O+ 1 185.0961 -1.88 + 195.1165 C15H15+ 1 195.1168 -1.6 + 197.1321 C15H17+ 1 197.1325 -2.03 + 199.1113 C14H15O+ 1 199.1117 -2.26 + 209.1323 C16H17+ 1 209.1325 -1.05 + 211.1116 C15H15O+ 1 211.1117 -0.76 + 211.1478 C16H19+ 1 211.1481 -1.52 + 212.1193 C15H16O+ 1 212.1196 -1.17 + 213.1269 C15H17O+ 1 213.1274 -2.52 + 213.1633 C16H21+ 1 213.1638 -2.42 + 227.1792 C17H23+ 1 227.1794 -1.07 + 237.1633 C18H21+ 1 237.1638 -1.95 + 255.1738 C18H23O+ 1 255.1743 -2.17 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 85.0647 3018.4 1 + 95.0855 3614.5 2 + 97.0645 21267.2 11 + 99.0803 3439.2 1 + 105.0695 9217.9 5 + 109.101 6686.3 3 + 111.0802 32785.9 18 + 119.049 2907.8 1 + 119.0856 3148.9 1 + 131.0853 7573.4 4 + 143.0853 5813.2 3 + 145.101 5056.7 2 + 147.1162 2931.7 1 + 157.1008 34611 19 + 159.1164 5821.9 3 + 163.1114 4688.3 2 + 169.1004 2966.9 1 + 171.0798 8105.2 4 + 171.1165 17957.2 10 + 173.0954 6889.3 3 + 183.1163 13750.5 7 + 185.0957 16445.3 9 + 195.1165 8060 4 + 197.1321 17000.7 9 + 199.1113 14579.3 8 + 209.1323 4103.1 2 + 211.1116 2285.3 1 + 211.1478 9691.7 5 + 212.1193 14950.1 8 + 213.1269 24295.9 13 + 213.1633 9714.3 5 + 227.1792 14446.5 8 + 237.1633 70617.3 39 + 255.1738 1776871.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA029005070APH.txt b/UFZ/MSBNK-UFZ-WANA029005070APH.txt new file mode 100644 index 00000000000..dbce54a2e56 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA029005070APH.txt @@ -0,0 +1,146 @@ +ACCESSION: MSBNK-UFZ-WANA029005070APH +RECORD_TITLE: 4-Methylbenzylidene camphor; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Methylbenzylidene camphor +CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H22O +CH$EXACT_MASS: 254.167065324 +CH$SMILES: CC1=CC=C(C=C2C3CCC(C)(C2=O)C3(C)C)C=C1 +CH$IUPAC: InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3 +CH$LINK: CAS 36861-47-9 +CH$LINK: PUBCHEM CID:37563 +CH$LINK: INCHIKEY HEOCBCNFKCOKBX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21230038 +CH$LINK: COMPTOX DTXSID8047896 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.561 min +MS$FOCUSED_ION: BASE_PEAK 255.1746 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.1743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20801692 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0590000000-3daa32ba1d98fda42965 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0699 C6H9+ 1 81.0699 0.42 + 85.0646 C5H9O+ 1 85.0648 -2.4 + 95.0855 C7H11+ 1 95.0855 -0.67 + 97.0647 C6H9O+ 1 97.0648 -1.33 + 99.0803 C6H11O+ 1 99.0804 -1.45 + 105.0697 C8H9+ 1 105.0699 -1.53 + 107.0855 C8H11+ 1 107.0855 -0.43 + 109.1011 C8H13+ 1 109.1012 -1.12 + 111.0803 C7H11O+ 1 111.0804 -1.44 + 119.0489 C8H7O+ 1 119.0491 -1.71 + 119.0854 C9H11+ 1 119.0855 -1.27 + 121.1009 C9H13+ 1 121.1012 -2.56 + 123.0803 C8H11O+ 1 123.0804 -1.07 + 123.1165 C9H15+ 1 123.1168 -2.32 + 131.0853 C10H11+ 1 131.0855 -1.49 + 133.1011 C10H13+ 1 133.1012 -0.67 + 135.1169 C10H15+ 1 135.1168 0.35 + 137.0957 C9H13O+ 1 137.0961 -2.5 + 143.0853 C11H11+ 1 143.0855 -1.26 + 145.101 C11H13+ 1 145.1012 -1.17 + 147.1166 C11H15+ 1 147.1168 -1.39 + 149.0956 C10H13O+ 1 149.0961 -3.28 + 155.0855 C12H11+ 1 155.0855 -0.42 + 157.101 C12H13+ 1 157.1012 -1.39 + 159.0803 C11H11O+ 1 159.0804 -0.93 + 159.1166 C12H15+ 1 159.1168 -1.47 + 163.1115 C11H15O+ 1 163.1117 -1.75 + 169.1008 C13H13+ 1 169.1012 -2.15 + 171.0803 C12H11O+ 1 171.0804 -1.06 + 171.1167 C13H15+ 1 171.1168 -0.93 + 173.0959 C12H13O+ 1 173.0961 -1.39 + 181.1013 C14H13+ 1 181.1012 0.44 + 183.1166 C14H15+ 1 183.1168 -1.3 + 185.0959 C13H13O+ 1 185.0961 -0.97 + 185.1323 C14H17+ 1 185.1325 -1.1 + 187.1114 C13H15O+ 1 187.1117 -1.84 + 195.1166 C15H15+ 1 195.1168 -1.29 + 197.1322 C15H17+ 1 197.1325 -1.18 + 199.1114 C14H15O+ 1 199.1117 -1.49 + 208.1241 C16H16+ 1 208.1247 -2.76 + 209.1323 C16H17+ 1 209.1325 -0.69 + 211.1114 C15H15O+ 1 211.1117 -1.48 + 211.1479 C16H19+ 1 211.1481 -0.94 + 212.1193 C15H16O+ 1 212.1196 -1.24 + 213.1271 C15H17O+ 1 213.1274 -1.38 + 213.1634 C16H21+ 1 213.1638 -1.7 + 222.1409 C17H18+ 1 222.1403 2.65 + 227.1425 C16H19O+ 1 227.143 -2.18 + 227.1791 C17H23+ 1 227.1794 -1.48 + 237.1635 C18H21+ 1 237.1638 -1.31 + 255.174 C18H23O+ 1 255.1743 -1.39 +PK$NUM_PEAK: 51 +PK$PEAK: m/z int. rel.int. + 81.0699 1667.5 2 + 85.0646 5936.6 9 + 95.0855 7536 11 + 97.0647 58586.7 89 + 99.0803 5259.4 8 + 105.0697 25925.2 39 + 107.0855 1943.8 2 + 109.1011 11476.3 17 + 111.0803 61386.1 93 + 119.0489 12000.3 18 + 119.0854 13276.4 20 + 121.1009 5115.6 7 + 123.0803 3120.6 4 + 123.1165 2928.2 4 + 131.0853 16831.2 25 + 133.1011 3287.4 5 + 135.1169 2463.7 3 + 137.0957 3557 5 + 143.0853 11634.1 17 + 145.101 13627.4 20 + 147.1166 6727.3 10 + 149.0956 2170.1 3 + 155.0855 2699.9 4 + 157.101 70443 107 + 159.0803 4703.4 7 + 159.1166 15121.1 23 + 163.1115 17581.4 26 + 169.1008 7708.9 11 + 171.0803 14148.4 21 + 171.1167 49777.3 76 + 173.0959 10317.6 15 + 181.1013 4076.5 6 + 183.1166 30550.8 46 + 185.0959 25628.1 39 + 185.1323 4414.6 6 + 187.1114 3828.7 5 + 195.1166 29517 45 + 197.1322 28762 43 + 199.1114 39530.3 60 + 208.1241 2204.5 3 + 209.1323 9360 14 + 211.1114 8193.2 12 + 211.1479 15118 23 + 212.1193 55245 84 + 213.1271 61902.1 94 + 213.1634 13572.2 20 + 222.1409 1382.5 2 + 227.1425 9772.7 14 + 227.1791 16464.6 25 + 237.1635 100210.8 153 + 255.174 653256.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA029011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA029011C9CFPH.txt new file mode 100644 index 00000000000..3d0c8c294db --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA029011C9CFPH.txt @@ -0,0 +1,186 @@ +ACCESSION: MSBNK-UFZ-WANA029011C9CFPH +RECORD_TITLE: 4-Methylbenzylidene camphor; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Methylbenzylidene camphor +CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H22O +CH$EXACT_MASS: 254.167065324 +CH$SMILES: CC1=CC=C(C=C2C3CCC(C)(C2=O)C3(C)C)C=C1 +CH$IUPAC: InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3 +CH$LINK: CAS 36861-47-9 +CH$LINK: PUBCHEM CID:37563 +CH$LINK: INCHIKEY HEOCBCNFKCOKBX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21230038 +CH$LINK: COMPTOX DTXSID8047896 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.558 min +MS$FOCUSED_ION: BASE_PEAK 255.1748 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.1743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25738378 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0bt9-1950000000-168d6699e816fb8be6a6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0539 C5H7+ 1 67.0542 -4.98 + 69.0332 C4H5O+ 1 69.0335 -3.93 + 69.0696 C5H9+ 1 69.0699 -3.5 + 81.0697 C6H9+ 1 81.0699 -1.96 + 83.0491 C5H7O+ 1 83.0491 -0.95 + 83.0854 C6H11+ 1 83.0855 -1.52 + 85.0647 C5H9O+ 1 85.0648 -1.18 + 93.0698 C7H9+ 1 93.0699 -1.3 + 95.0854 C7H11+ 1 95.0855 -1.22 + 97.0647 C6H9O+ 1 97.0648 -1.37 + 99.0803 C6H11O+ 1 99.0804 -1.83 + 105.0697 C8H9+ 1 105.0699 -1.66 + 107.0854 C8H11+ 1 107.0855 -1.5 + 109.0645 C7H9O+ 1 109.0648 -2.45 + 109.101 C8H13+ 1 109.1012 -1.34 + 111.0803 C7H11O+ 1 111.0804 -1.58 + 117.0697 C9H9+ 1 117.0699 -1.45 + 119.0489 C8H7O+ 1 119.0491 -1.73 + 119.0853 C9H11+ 1 119.0855 -1.68 + 121.0646 C8H9O+ 1 121.0648 -1.64 + 121.101 C9H13+ 1 121.1012 -1.65 + 123.0803 C8H11O+ 1 123.0804 -1.32 + 123.1167 C9H15+ 1 123.1168 -1.01 + 125.0961 C8H13O+ 1 125.0961 0.28 + 131.0853 C10H11+ 1 131.0855 -1.6 + 133.101 C10H13+ 1 133.1012 -1.69 + 135.0801 C9H11O+ 1 135.0804 -2.74 + 135.1165 C10H15+ 1 135.1168 -2.12 + 137.096 C9H13O+ 1 137.0961 -0.7 + 143.0853 C11H11+ 1 143.0855 -1.31 + 145.101 C11H13+ 1 145.1012 -1.29 + 147.0801 C10H11O+ 1 147.0804 -2.46 + 147.1167 C11H15+ 1 147.1168 -1.17 + 149.0957 C10H13O+ 1 149.0961 -2.44 + 155.0855 C12H11+ 1 155.0855 0.01 + 156.094 C12H12+ 1 156.0934 4.3 + 157.101 C12H13+ 1 157.1012 -1.17 + 159.0804 C11H11O+ 1 159.0804 -0.25 + 159.1166 C12H15+ 1 159.1168 -1.46 + 163.1115 C11H15O+ 1 163.1117 -1.48 + 169.101 C13H13+ 1 169.1012 -1.13 + 171.0802 C12H11O+ 1 171.0804 -1.33 + 171.1166 C13H15+ 1 171.1168 -1.29 + 173.0958 C12H13O+ 1 173.0961 -1.57 + 173.1329 C13H17+ 1 173.1325 2.62 + 181.101 C14H13+ 1 181.1012 -0.74 + 183.1166 C14H15+ 1 183.1168 -1.21 + 185.0959 C13H13O+ 1 185.0961 -1.29 + 185.1321 C14H17+ 1 185.1325 -1.83 + 186.1036 C13H14O+ 1 186.1039 -1.44 + 187.1116 C13H15O+ 1 187.1117 -0.93 + 193.1009 C15H13+ 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209.1322 54278.5 61 + 211.1114 41270.4 46 + 211.1479 62841.9 70 + 212.1193 410669.2 461 + 213.1271 305772.2 343 + 213.1634 35551 39 + 222.1399 28897.5 32 + 226.1352 8874.4 9 + 227.1427 69092.4 77 + 227.1794 39654 44 + 237.1635 296640.3 333 + 240.1506 8362.5 9 + 255.174 888261.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA029013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA029013D9F1PH.txt new file mode 100644 index 00000000000..e2bf7d2244a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA029013D9F1PH.txt @@ -0,0 +1,224 @@ +ACCESSION: MSBNK-UFZ-WANA029013D9F1PH +RECORD_TITLE: 4-Methylbenzylidene camphor; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Methylbenzylidene camphor +CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H22O +CH$EXACT_MASS: 254.167065324 +CH$SMILES: CC1=CC=C(C=C2C3CCC(C)(C2=O)C3(C)C)C=C1 +CH$IUPAC: InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3 +CH$LINK: CAS 36861-47-9 +CH$LINK: PUBCHEM CID:37563 +CH$LINK: INCHIKEY HEOCBCNFKCOKBX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21230038 +CH$LINK: COMPTOX DTXSID8047896 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.558 min +MS$FOCUSED_ION: BASE_PEAK 255.1748 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.1743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25738378 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-06r2-1930000000-29ce14a0bbcdc2011558 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -3.84 + 69.0333 C4H5O+ 1 69.0335 -3.49 + 69.0696 C5H9+ 1 69.0699 -3.61 + 71.049 C4H7O+ 1 71.0491 -2.32 + 79.054 C6H7+ 1 79.0542 -2.54 + 81.0697 C6H9+ 1 81.0699 -2.53 + 83.049 C5H7O+ 1 83.0491 -1.41 + 83.0854 C6H11+ 1 83.0855 -1.52 + 85.0646 C5H9O+ 1 85.0648 -2.26 + 91.054 C7H7+ 1 91.0542 -2.31 + 93.0697 C7H9+ 1 93.0699 -1.71 + 95.0854 C7H11+ 1 95.0855 -1.46 + 97.0647 C6H9O+ 1 97.0648 -1.45 + 99.0801 C6H11O+ 1 99.0804 -3.21 + 105.0697 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155.0855 -1.66 + 156.0931 C12H12+ 1 156.0934 -1.86 + 157.101 C12H13+ 1 157.1012 -1.17 + 159.0804 C11H11O+ 1 159.0804 -0.44 + 159.1165 C12H15+ 1 159.1168 -2.03 + 161.0959 C11H13O+ 1 161.0961 -1.49 + 163.1115 C11H15O+ 1 163.1117 -1.76 + 166.0775 C13H10+ 1 166.0777 -1.44 + 167.085 C13H11+ 1 167.0855 -3.16 + 169.1009 C13H13+ 1 169.1012 -1.77 + 171.0803 C12H11O+ 1 171.0804 -1.06 + 171.1166 C13H15+ 1 171.1168 -1.38 + 173.0958 C12H13O+ 1 173.0961 -1.48 + 173.1317 C13H17+ 1 173.1325 -4.35 + 179.0847 C14H11+ 1 179.0855 -4.34 + 180.0932 C14H12+ 1 180.0934 -1.01 + 181.1009 C14H13+ 1 181.1012 -1.41 + 182.1087 C14H14+ 1 182.109 -1.73 + 183.1165 C14H15+ 1 183.1168 -1.79 + 184.1242 C14H16+ 1 184.1247 -2.27 + 185.0959 C13H13O+ 1 185.0961 -1.13 + 185.1322 C14H17+ 1 185.1325 -1.5 + 186.1035 C13H14O+ 1 186.1039 -2.01 + 187.1115 C13H15O+ 1 187.1117 -1.09 + 193.1011 C15H13+ 1 193.1012 -0.17 + 194.1089 C15H14+ 1 194.109 -0.55 + 195.1166 C15H15+ 1 195.1168 -1.4 + 196.1252 C15H16+ 1 196.1247 2.82 + 197.0959 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+ 181.1009 35958.9 94 + 182.1087 9367 24 + 183.1165 119651.6 315 + 184.1242 2685.3 7 + 185.0959 100310 264 + 185.1322 25150.5 66 + 186.1035 7011.3 18 + 187.1115 13589.8 35 + 193.1011 20047.3 52 + 194.1089 15916.3 41 + 195.1166 224682.3 591 + 196.1252 4389.7 11 + 197.0959 12428.1 32 + 197.1322 91628.3 241 + 198.1036 4928.8 12 + 199.1114 167765.8 442 + 200.1198 3252.6 8 + 207.1168 15060.4 39 + 208.1245 30811.4 81 + 209.1323 45660.6 120 + 211.1115 31974.9 84 + 211.1479 32358 85 + 212.1193 379170.2 999 + 213.1271 164936.4 434 + 213.1635 13859.5 36 + 222.1399 38541.9 101 + 226.1349 9848.8 25 + 227.1427 50643.1 133 + 227.1792 9412 24 + 237.1635 106364.6 280 + 240.1504 10851.8 28 + 255.174 152113.4 400 +// diff --git a/UFZ/MSBNK-UFZ-WANA0290155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0290155BE0PH.txt new file mode 100644 index 00000000000..062fd798ad7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0290155BE0PH.txt @@ -0,0 +1,216 @@ +ACCESSION: MSBNK-UFZ-WANA0290155BE0PH +RECORD_TITLE: 4-Methylbenzylidene camphor; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Methylbenzylidene camphor +CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H22O +CH$EXACT_MASS: 254.167065324 +CH$SMILES: CC1=CC=C(C=C2C3CCC(C)(C2=O)C3(C)C)C=C1 +CH$IUPAC: InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3 +CH$LINK: CAS 36861-47-9 +CH$LINK: PUBCHEM CID:37563 +CH$LINK: INCHIKEY HEOCBCNFKCOKBX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21230038 +CH$LINK: COMPTOX DTXSID8047896 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.558 min +MS$FOCUSED_ION: BASE_PEAK 255.1748 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.1743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25738378 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-06r2-1910000000-cadfca6ab1e1c85a9934 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -3.73 + 69.0333 C4H5O+ 1 69.0335 -3.49 + 69.0696 C5H9+ 1 69.0699 -3.61 + 71.049 C4H7O+ 1 71.0491 -2 + 79.0541 C6H7+ 1 79.0542 -1.86 + 81.0697 C6H9+ 1 81.0699 -1.77 + 83.049 C5H7O+ 1 83.0491 -1.69 + 83.0854 C6H11+ 1 83.0855 -1.15 + 85.0648 C5H9O+ 1 85.0648 -0.1 + 91.0541 C7H7+ 1 91.0542 -0.97 + 93.0698 C7H9+ 1 93.0699 -1.05 + 95.0854 C7H11+ 1 95.0855 -1.54 + 97.0647 C6H9O+ 1 97.0648 -1.21 + 105.0697 C8H9+ 1 105.0699 -1.44 + 107.049 C7H7O+ 1 107.0491 -1.35 + 107.0854 C8H11+ 1 107.0855 -1.28 + 109.0647 C7H9O+ 1 109.0648 -1.12 + 109.101 C8H13+ 1 109.1012 -1.2 + 111.0803 C7H11O+ 1 111.0804 -1.37 + 117.0697 C9H9+ 1 117.0699 -1.12 + 119.049 C8H7O+ 1 119.0491 -1.09 + 119.0854 C9H11+ 1 119.0855 -1.23 + 121.0647 C8H9O+ 1 121.0648 -0.63 + 121.101 C9H13+ 1 121.1012 -1.71 + 123.0803 C8H11O+ 1 123.0804 -1.5 + 123.1167 C9H15+ 1 123.1168 -0.95 + 125.0959 C8H13O+ 1 125.0961 -1.18 + 129.0698 C10H9+ 1 129.0699 -0.57 + 131.0853 C10H11+ 1 131.0855 -1.49 + 133.1009 C10H13+ 1 133.1012 -1.92 + 135.0803 C9H11O+ 1 135.0804 -0.7 + 135.1167 C10H15+ 1 135.1168 -1.22 + 137.096 C9H13O+ 1 137.0961 -0.48 + 141.0696 C11H9+ 1 141.0699 -1.97 + 142.0775 C11H10+ 1 142.0777 -1.53 + 143.0853 C11H11+ 1 143.0855 -1.31 + 145.101 C11H13+ 1 145.1012 -1.29 + 147.0801 C10H11O+ 1 147.0804 -2.05 + 147.1166 C11H15+ 1 147.1168 -1.69 + 149.0959 C10H13O+ 1 149.0961 -1.1 + 150.1039 C10H14O+ 1 150.1039 -0.19 + 155.0853 C12H11+ 1 155.0855 -1.37 + 156.0932 C12H12+ 1 156.0934 -1.17 + 157.101 C12H13+ 1 157.1012 -0.98 + 159.0803 C11H11O+ 1 159.0804 -0.83 + 159.1165 C12H15+ 1 159.1168 -1.75 + 161.0963 C11H13O+ 1 161.0961 1.44 + 163.1115 C11H15O+ 1 163.1117 -1.48 + 166.0776 C13H10+ 1 166.0777 -0.7 + 167.0854 C13H11+ 1 167.0855 -0.52 + 169.101 C13H13+ 1 169.1012 -1.22 + 171.0802 C12H11O+ 1 171.0804 -1.15 + 171.1166 C13H15+ 1 171.1168 -1.11 + 173.096 C12H13O+ 1 173.0961 -0.6 + 179.0852 C14H11+ 1 179.0855 -2.04 + 180.0932 C14H12+ 1 180.0934 -0.92 + 181.101 C14H13+ 1 181.1012 -0.74 + 182.1088 C14H14+ 1 182.109 -1.06 + 183.1166 C14H15+ 1 183.1168 -1.29 + 184.1244 C14H16+ 1 184.1247 -1.61 + 185.0958 C13H13O+ 1 185.0961 -1.38 + 185.1321 C14H17+ 1 185.1325 -1.83 + 186.1036 C13H14O+ 1 186.1039 -1.85 + 187.1116 C13H15O+ 1 187.1117 -0.69 + 193.101 C15H13+ 1 193.1012 -1.04 + 194.1089 C15H14+ 1 194.109 -0.63 + 195.1166 C15H15+ 1 195.1168 -1.17 + 196.1242 C15H16+ 1 196.1247 -2.24 + 197.0959 C14H13O+ 1 197.0961 -0.93 + 197.1322 C15H17+ 1 197.1325 -1.29 + 198.1035 C14H14O+ 1 198.1039 -2.07 + 199.1115 C14H15O+ 1 199.1117 -1.13 + 200.1193 C14H16O+ 1 200.1196 -1.5 + 207.1166 C16H15+ 1 207.1168 -0.97 + 208.1244 C16H16+ 1 208.1247 -1.32 + 209.1323 C16H17+ 1 209.1325 -1.08 + 211.1115 C15H15O+ 1 211.1117 -1.08 + 211.1479 C16H19+ 1 211.1481 -1.19 + 212.1193 C15H16O+ 1 212.1196 -1.2 + 213.1271 C15H17O+ 1 213.1274 -1.48 + 222.1401 C17H18+ 1 222.1403 -1.1 + 226.1355 C16H18O+ 1 226.1352 1.08 + 227.1427 C16H19O+ 1 227.143 -1.53 + 237.1635 C18H21+ 1 237.1638 -1.37 + 240.1511 C17H20O+ 1 240.1509 0.93 + 255.1742 C18H23O+ 1 255.1743 -0.39 +PK$NUM_PEAK: 86 +PK$PEAK: m/z int. rel.int. + 67.054 10914.7 44 + 69.0333 12629.9 51 + 69.0696 24135.1 97 + 71.049 4303.4 17 + 79.0541 13342.7 53 + 81.0697 12090.9 48 + 83.049 3125.1 12 + 83.0854 9158.8 37 + 85.0648 5444 22 + 91.0541 12757.8 51 + 93.0698 39269.6 158 + 95.0854 21733.1 87 + 97.0647 205540.1 830 + 105.0697 247194.6 999 + 107.049 2244.1 9 + 107.0854 27503 111 + 109.0647 7358.1 29 + 109.101 24520.7 99 + 111.0803 118695.7 479 + 117.0697 14831.9 59 + 119.049 59602.7 240 + 119.0854 133899.2 541 + 121.0647 12348.6 49 + 121.101 19837.7 80 + 123.0803 21992.6 88 + 123.1167 3031.8 12 + 125.0959 2403.4 9 + 129.0698 11100 44 + 131.0853 56608.3 228 + 133.1009 13232.5 53 + 135.0803 9530 38 + 135.1167 18490.2 74 + 137.096 14359.2 58 + 141.0696 2819.3 11 + 142.0775 21087 85 + 143.0853 84518.4 341 + 145.101 126956.3 513 + 147.0801 6061.2 24 + 147.1166 12314.2 49 + 149.0959 4274.2 17 + 150.1039 3584.8 14 + 155.0853 29543.5 119 + 156.0932 31330.8 126 + 157.101 149760.4 605 + 159.0803 7950.1 32 + 159.1165 38517.1 155 + 161.0963 2364.2 9 + 163.1115 25231.3 101 + 166.0776 13676.2 55 + 167.0854 12721.3 51 + 169.101 48370.6 195 + 171.0802 33281 134 + 171.1166 158526.9 640 + 173.096 7358.6 29 + 179.0852 11160.6 45 + 180.0932 36538.5 147 + 181.101 32697.4 132 + 182.1088 14499.2 58 + 183.1166 58548.2 236 + 184.1244 1968.4 7 + 185.0958 55410.5 223 + 185.1321 10714 43 + 186.1036 7493.2 30 + 187.1116 6057.2 24 + 193.101 22097.8 89 + 194.1089 23246.9 93 + 195.1166 119314.2 482 + 196.1242 4469.4 18 + 197.0959 34755.4 140 + 197.1322 34982.7 141 + 198.1035 5416.1 21 + 199.1115 65777 265 + 200.1193 1853.2 7 + 207.1166 25601.5 103 + 208.1244 18455.1 74 + 209.1323 21707.7 87 + 211.1115 24922.6 100 + 211.1479 9443.1 38 + 212.1193 209130.8 845 + 213.1271 53454.9 216 + 222.1401 24866.3 100 + 226.1355 5683.3 22 + 227.1427 20566.9 83 + 237.1635 20339.6 82 + 240.1511 10270.3 41 + 255.1742 15131.1 61 +// diff --git a/UFZ/MSBNK-UFZ-WANA0290213166PH.txt b/UFZ/MSBNK-UFZ-WANA0290213166PH.txt new file mode 100644 index 00000000000..f454f6e20ff --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0290213166PH.txt @@ -0,0 +1,248 @@ +ACCESSION: MSBNK-UFZ-WANA0290213166PH +RECORD_TITLE: 4-Methylbenzylidene camphor; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Methylbenzylidene camphor +CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H22O +CH$EXACT_MASS: 254.167065324 +CH$SMILES: CC1=CC=C(C=C2C3CCC(C)(C2=O)C3(C)C)C=C1 +CH$IUPAC: InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3 +CH$LINK: CAS 36861-47-9 +CH$LINK: PUBCHEM CID:37563 +CH$LINK: INCHIKEY HEOCBCNFKCOKBX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21230038 +CH$LINK: COMPTOX DTXSID8047896 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.579 min +MS$FOCUSED_ION: BASE_PEAK 255.1745 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.1743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19049432 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0bta-1910000000-907ddd56c01ad2da20d5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0539 C5H7+ 1 67.0542 -4.29 + 69.0332 C4H5O+ 1 69.0335 -3.5 + 69.0696 C5H9+ 1 69.0699 -4.06 + 71.0488 C4H7O+ 1 71.0491 -4.27 + 77.0383 C6H5+ 1 77.0386 -3.78 + 79.054 C6H7+ 1 79.0542 -2.77 + 81.0697 C6H9+ 1 81.0699 -2.29 + 83.0489 C5H7O+ 1 83.0491 -2.48 + 83.0854 C6H11+ 1 83.0855 -1.85 + 85.0647 C5H9O+ 1 85.0648 -1.16 + 91.054 C7H7+ 1 91.0542 -2.33 + 92.0619 C7H8+ 1 92.0621 -1.65 + 93.0697 C7H9+ 1 93.0699 -2.13 + 95.0491 C6H7O+ 1 95.0491 -0.25 + 95.0853 C7H11+ 1 95.0855 -2.34 + 97.0646 C6H9O+ 1 97.0648 -1.91 + 103.0541 C8H7+ 1 103.0542 -1.56 + 105.0696 C8H9+ 1 105.0699 -2.19 + 107.0488 C7H7O+ 1 107.0491 -2.85 + 107.0853 C8H11+ 1 107.0855 -2.15 + 108.0568 C7H8O+ 1 108.057 -1.49 + 109.0645 C7H9O+ 1 109.0648 -3.09 + 109.1009 C8H13+ 1 109.1012 -2.26 + 111.0802 C7H11O+ 1 111.0804 -2.06 + 115.0539 C9H7+ 1 115.0542 -3.19 + 117.0697 C9H9+ 1 117.0699 -1.7 + 119.0489 C8H7O+ 1 119.0491 -2.12 + 119.0853 C9H11+ 1 119.0855 -2.06 + 121.0646 C8H9O+ 1 121.0648 -1.89 + 121.1009 C9H13+ 1 121.1012 -1.96 + 123.0802 C8H11O+ 1 123.0804 -2.11 + 123.1167 C9H15+ 1 123.1168 -0.82 + 128.062 C10H8+ 1 128.0621 -0.21 + 129.0696 C10H9+ 1 129.0699 -1.86 + 130.0775 C10H10+ 1 130.0777 -1.73 + 131.0852 C10H11+ 1 131.0855 -2.17 + 133.1009 C10H13+ 1 133.1012 -1.9 + 135.0802 C9H11O+ 1 135.0804 -1.69 + 135.1166 C10H15+ 1 135.1168 -1.87 + 137.096 C9H13O+ 1 137.0961 -0.89 + 141.0695 C11H9+ 1 141.0699 -2.7 + 142.0774 C11H10+ 1 142.0777 -1.83 + 143.0853 C11H11+ 1 143.0855 -1.93 + 144.0933 C11H12+ 1 144.0934 -0.54 + 145.1009 C11H13+ 1 145.1012 -2.12 + 147.0802 C10H11O+ 1 147.0804 -1.51 + 147.1167 C11H15+ 1 147.1168 -1.05 + 149.0962 C10H13O+ 1 149.0961 0.76 + 153.0698 C12H9+ 1 153.0699 -0.26 + 154.0775 C12H10+ 1 154.0777 -1.46 + 155.0853 C12H11+ 1 155.0855 -1.75 + 156.0931 C12H12+ 1 156.0934 -1.84 + 157.1009 C12H13+ 1 157.1012 -1.74 + 158.0728 C11H10O+ 1 158.0726 1.41 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diff --git a/UFZ/MSBNK-UFZ-WANA0290237762PH.txt b/UFZ/MSBNK-UFZ-WANA0290237762PH.txt new file mode 100644 index 00000000000..2ca9325341d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0290237762PH.txt @@ -0,0 +1,246 @@ +ACCESSION: MSBNK-UFZ-WANA0290237762PH +RECORD_TITLE: 4-Methylbenzylidene camphor; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Methylbenzylidene camphor +CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H22O +CH$EXACT_MASS: 254.167065324 +CH$SMILES: CC1=CC=C(C=C2C3CCC(C)(C2=O)C3(C)C)C=C1 +CH$IUPAC: InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3 +CH$LINK: CAS 36861-47-9 +CH$LINK: PUBCHEM CID:37563 +CH$LINK: INCHIKEY HEOCBCNFKCOKBX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21230038 +CH$LINK: COMPTOX DTXSID8047896 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.579 min +MS$FOCUSED_ION: BASE_PEAK 255.1745 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.1743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19049432 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments 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a/UFZ/MSBNK-UFZ-WANA029025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA029025AF82PH.txt new file mode 100644 index 00000000000..e30bf155cbe --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA029025AF82PH.txt @@ -0,0 +1,224 @@ +ACCESSION: MSBNK-UFZ-WANA029025AF82PH +RECORD_TITLE: 4-Methylbenzylidene camphor; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Methylbenzylidene camphor +CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H22O +CH$EXACT_MASS: 254.167065324 +CH$SMILES: CC1=CC=C(C=C2C3CCC(C)(C2=O)C3(C)C)C=C1 +CH$IUPAC: InChI=1S/C18H22O/c1-12-5-7-13(8-6-12)11-14-15-9-10-18(4,16(14)19)17(15,2)3/h5-8,11,15H,9-10H2,1-4H3 +CH$LINK: CAS 36861-47-9 +CH$LINK: PUBCHEM CID:37563 +CH$LINK: INCHIKEY HEOCBCNFKCOKBX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21230038 +CH$LINK: COMPTOX DTXSID8047896 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.579 min +MS$FOCUSED_ION: BASE_PEAK 255.1745 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.1743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19049432 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4l-1900000000-f16915ae5a5cac380b6d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0541 C5H7+ 1 67.0542 -2.59 + 69.0333 C4H5O+ 1 69.0335 -2.94 + 69.0697 C5H9+ 1 69.0699 -2.51 + 71.049 C4H7O+ 1 71.0491 -2.12 + 77.0384 C6H5+ 1 77.0386 -1.9 + 79.0541 C6H7+ 1 79.0542 -1.22 + 81.0698 C6H9+ 1 81.0699 -1.07 + 83.049 C5H7O+ 1 83.0491 -1.84 + 83.0855 C6H11+ 1 83.0855 -0.38 + 91.0542 C7H7+ 1 91.0542 -0.82 + 92.062 C7H8+ 1 92.0621 -0.74 + 93.0698 C7H9+ 1 93.0699 -0.66 + 95.0491 C6H7O+ 1 95.0491 -0.65 + 95.0855 C7H11+ 1 95.0855 -0.42 + 97.0647 C6H9O+ 1 97.0648 -0.65 + 103.0542 C8H7+ 1 103.0542 -0.74 + 104.0621 C8H8+ 1 104.0621 0.8 + 105.0698 C8H9+ 1 105.0699 -0.88 + 107.0492 C7H7O+ 1 107.0491 0.35 + 107.0854 C8H11+ 1 107.0855 -0.8 + 108.0568 C7H8O+ 1 108.057 -1.91 + 109.0646 C7H9O+ 1 109.0648 -1.34 + 109.1011 C8H13+ 1 109.1012 -0.86 + 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9407.2 45 + 184.0882 2517.9 12 + 185.096 9320.1 44 + 192.0934 13058 62 + 193.101 24767 119 + 194.1088 10022.2 48 + 195.1166 14087.6 67 + 196.0883 13585.3 65 + 197.096 41080.8 197 + 198.1043 2301.2 11 + 199.1119 2115.4 10 + 207.1167 16857.4 81 + 209.1329 1677.8 8 + 211.1115 20500.3 98 + 212.1195 14879.8 71 + 222.1395 1674.1 8 + 225.1269 2752.1 13 +// diff --git a/UFZ/MSBNK-UFZ-WANA029101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA029101AD6CPH.txt new file mode 100644 index 00000000000..364e178d9d2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA029101AD6CPH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA029101AD6CPH +RECORD_TITLE: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 5-Methyl-1H-benzotriazole +CH$NAME: 5-methyl-2H-benzotriazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H7N3 +CH$EXACT_MASS: 133.063997224 +CH$SMILES: CC1=CC=C2NN=NC2=C1 +CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +CH$LINK: CAS 136-85-6 +CH$LINK: CHEBI 83455 +CH$LINK: PUBCHEM CID:8705 +CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8381 +CH$LINK: COMPTOX DTXSID1038743 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.665 min +MS$FOCUSED_ION: BASE_PEAK 134.0717 +MS$FOCUSED_ION: PRECURSOR_M/Z 134.0713 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13727220 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-a3d13d4923072148370d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 134.0713 C7H8N3+ 1 134.0713 0.2 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 134.0713 2516331.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA029103B085PH.txt b/UFZ/MSBNK-UFZ-WANA029103B085PH.txt new file mode 100644 index 00000000000..47edd5e0a81 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA029103B085PH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA029103B085PH +RECORD_TITLE: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 5-Methyl-1H-benzotriazole +CH$NAME: 5-methyl-2H-benzotriazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H7N3 +CH$EXACT_MASS: 133.063997224 +CH$SMILES: CC1=CC=C2NN=NC2=C1 +CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +CH$LINK: CAS 136-85-6 +CH$LINK: CHEBI 83455 +CH$LINK: PUBCHEM CID:8705 +CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8381 +CH$LINK: COMPTOX DTXSID1038743 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.665 min +MS$FOCUSED_ION: BASE_PEAK 134.0717 +MS$FOCUSED_ION: PRECURSOR_M/Z 134.0713 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13727220 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-a3d13d4923072148370d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 134.0713 C7H8N3+ 1 134.0713 0.43 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 134.0713 10349918 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA029105070APH.txt b/UFZ/MSBNK-UFZ-WANA029105070APH.txt new file mode 100644 index 00000000000..5a2d794be98 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA029105070APH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA029105070APH +RECORD_TITLE: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 5-Methyl-1H-benzotriazole +CH$NAME: 5-methyl-2H-benzotriazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H7N3 +CH$EXACT_MASS: 133.063997224 +CH$SMILES: CC1=CC=C2NN=NC2=C1 +CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +CH$LINK: CAS 136-85-6 +CH$LINK: CHEBI 83455 +CH$LINK: PUBCHEM CID:8705 +CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8381 +CH$LINK: COMPTOX DTXSID1038743 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.665 min +MS$FOCUSED_ION: BASE_PEAK 134.0717 +MS$FOCUSED_ION: PRECURSOR_M/Z 134.0713 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13727220 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-a3d13d4923072148370d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 134.0713 C7H8N3+ 1 134.0713 0.54 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 134.0713 21797828 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA029111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA029111C9CFPH.txt new file mode 100644 index 00000000000..ffd25f92baf --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA029111C9CFPH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA029111C9CFPH +RECORD_TITLE: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 5-Methyl-1H-benzotriazole +CH$NAME: 5-methyl-2H-benzotriazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H7N3 +CH$EXACT_MASS: 133.063997224 +CH$SMILES: CC1=CC=C2NN=NC2=C1 +CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +CH$LINK: CAS 136-85-6 +CH$LINK: CHEBI 83455 +CH$LINK: PUBCHEM CID:8705 +CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8381 +CH$LINK: COMPTOX DTXSID1038743 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.753 min +MS$FOCUSED_ION: BASE_PEAK 134.0717 +MS$FOCUSED_ION: PRECURSOR_M/Z 134.0713 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 35297072 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-8ac65d027ad087d172eb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 1 77.0386 0.31 + 79.0543 C6H7+ 1 79.0542 0.36 + 106.0652 C7H8N+ 1 106.0651 0.75 + 134.0713 C7H8N3+ 1 134.0713 0.2 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 77.0386 38511.8 1 + 79.0543 164567.3 6 + 106.0652 175868.4 6 + 134.0713 25110482 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA029113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA029113D9F1PH.txt new file mode 100644 index 00000000000..53b9a207198 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA029113D9F1PH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA029113D9F1PH +RECORD_TITLE: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 5-Methyl-1H-benzotriazole +CH$NAME: 5-methyl-2H-benzotriazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H7N3 +CH$EXACT_MASS: 133.063997224 +CH$SMILES: CC1=CC=C2NN=NC2=C1 +CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +CH$LINK: CAS 136-85-6 +CH$LINK: CHEBI 83455 +CH$LINK: PUBCHEM CID:8705 +CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8381 +CH$LINK: COMPTOX DTXSID1038743 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.753 min +MS$FOCUSED_ION: BASE_PEAK 134.0717 +MS$FOCUSED_ION: PRECURSOR_M/Z 134.0713 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 35297072 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-a0ff9c4908e1831a12e2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 1 77.0386 -0.38 + 79.0542 C6H7+ 1 79.0542 -0.32 + 105.045 C6H5N2+ 1 105.0447 2.32 + 106.0652 C7H8N+ 1 106.0651 0.39 + 134.0713 C7H8N3+ 1 134.0713 0.09 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 77.0385 251822.4 10 + 79.0542 839763.5 35 + 105.045 32592.7 1 + 106.0652 740367.6 31 + 134.0713 23424510 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0291155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0291155BE0PH.txt new file mode 100644 index 00000000000..4a21ad927ec --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0291155BE0PH.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-UFZ-WANA0291155BE0PH +RECORD_TITLE: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 5-Methyl-1H-benzotriazole +CH$NAME: 5-methyl-2H-benzotriazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H7N3 +CH$EXACT_MASS: 133.063997224 +CH$SMILES: CC1=CC=C2NN=NC2=C1 +CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +CH$LINK: CAS 136-85-6 +CH$LINK: CHEBI 83455 +CH$LINK: PUBCHEM CID:8705 +CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8381 +CH$LINK: COMPTOX DTXSID1038743 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.753 min +MS$FOCUSED_ION: BASE_PEAK 134.0717 +MS$FOCUSED_ION: PRECURSOR_M/Z 134.0713 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 35297072 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-1900000000-2fd735428fe142681db6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 1 77.0386 0.02 + 79.0542 C6H7+ 1 79.0542 -0.12 + 89.0386 C7H5+ 1 89.0386 0.22 + 105.0448 C6H5N2+ 1 105.0447 1.15 + 106.0652 C7H8N+ 1 106.0651 0.75 + 134.0713 C7H8N3+ 1 134.0713 0.55 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 77.0386 640920.9 40 + 79.0542 1856633.1 116 + 89.0386 24069.6 1 + 105.0448 117805.1 7 + 106.0652 1339501.5 84 + 134.0713 15895799 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0291213166PH.txt b/UFZ/MSBNK-UFZ-WANA0291213166PH.txt new file mode 100644 index 00000000000..260a65d630e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0291213166PH.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-UFZ-WANA0291213166PH +RECORD_TITLE: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 5-Methyl-1H-benzotriazole +CH$NAME: 5-methyl-2H-benzotriazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H7N3 +CH$EXACT_MASS: 133.063997224 +CH$SMILES: CC1=CC=C2NN=NC2=C1 +CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +CH$LINK: CAS 136-85-6 +CH$LINK: CHEBI 83455 +CH$LINK: PUBCHEM CID:8705 +CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8381 +CH$LINK: COMPTOX DTXSID1038743 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.747 min +MS$FOCUSED_ION: BASE_PEAK 134.0716 +MS$FOCUSED_ION: PRECURSOR_M/Z 134.0713 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33387120 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-2900000000-2ff08a0ae654156e9191 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.0463 C5H6+ 1 66.0464 -0.84 + 77.0385 C6H5+ 1 77.0386 -0.91 + 78.0338 C5H4N+ 1 78.0338 -0.54 + 79.0541 C6H7+ 1 79.0542 -1.03 + 80.0494 C5H6N+ 1 80.0495 -0.87 + 89.0385 C7H5+ 1 89.0386 -0.39 + 91.0415 C6H5N+ 1 91.0417 -1.54 + 105.0447 C6H5N2+ 1 105.0447 0.05 + 106.0651 C7H8N+ 1 106.0651 -0.27 + 134.0712 C7H8N3+ 1 134.0713 -0.45 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 66.0463 24896 1 + 77.0385 1905500.2 113 + 78.0338 73206.9 4 + 79.0541 4190274.8 250 + 80.0494 102624.6 6 + 89.0385 108893.1 6 + 91.0415 61435.8 3 + 105.0447 466622.9 27 + 106.0651 2409014.2 143 + 134.0712 16739335 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0291237762PH.txt b/UFZ/MSBNK-UFZ-WANA0291237762PH.txt new file mode 100644 index 00000000000..4f2573d2336 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0291237762PH.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-UFZ-WANA0291237762PH +RECORD_TITLE: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 5-Methyl-1H-benzotriazole +CH$NAME: 5-methyl-2H-benzotriazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H7N3 +CH$EXACT_MASS: 133.063997224 +CH$SMILES: CC1=CC=C2NN=NC2=C1 +CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +CH$LINK: CAS 136-85-6 +CH$LINK: CHEBI 83455 +CH$LINK: PUBCHEM CID:8705 +CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8381 +CH$LINK: COMPTOX DTXSID1038743 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.747 min +MS$FOCUSED_ION: BASE_PEAK 134.0716 +MS$FOCUSED_ION: PRECURSOR_M/Z 134.0713 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33387120 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-003r-5900000000-f96e6884d9b332a1d13d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0337 C3H4N+ 1 54.0338 -3.19 + 65.0384 C5H5+ 1 65.0386 -2.09 + 66.0462 C5H6+ 1 66.0464 -2.45 + 67.0416 C4H5N+ 1 67.0417 -1.18 + 77.0386 C6H5+ 1 77.0386 -0.31 + 78.0338 C5H4N+ 1 78.0338 0.14 + 78.0466 C6H6+ 1 78.0464 2.26 + 79.0542 C6H7+ 1 79.0542 -0.74 + 80.0494 C5H6N+ 1 80.0495 -0.68 + 89.0386 C7H5+ 1 89.0386 -0.05 + 91.0417 C6H5N+ 1 91.0417 0.39 + 104.0497 C7H6N+ 1 104.0495 2.3 + 105.0448 C6H5N2+ 1 105.0447 0.63 + 106.0651 C7H8N+ 1 106.0651 0.16 + 134.0713 C7H8N3+ 1 134.0713 0.11 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 54.0337 9207.8 1 + 65.0384 20186.3 2 + 66.0462 38691 4 + 67.0416 49111.8 5 + 77.0386 2502476.8 292 + 78.0338 70929 8 + 78.0466 17811.8 2 + 79.0542 4038224 472 + 80.0494 135961.5 15 + 89.0386 137872.8 16 + 91.0417 92219 10 + 104.0497 25968.8 3 + 105.0448 683497.9 79 + 106.0651 1817353.5 212 + 134.0713 8542733 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA029125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA029125AF82PH.txt new file mode 100644 index 00000000000..62a7f6a3750 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA029125AF82PH.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-UFZ-WANA029125AF82PH +RECORD_TITLE: 5-Methyl-1H-benzotriazole; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 5-Methyl-1H-benzotriazole +CH$NAME: 5-methyl-2H-benzotriazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H7N3 +CH$EXACT_MASS: 133.063997224 +CH$SMILES: CC1=CC=C2NN=NC2=C1 +CH$IUPAC: InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10) +CH$LINK: CAS 136-85-6 +CH$LINK: CHEBI 83455 +CH$LINK: PUBCHEM CID:8705 +CH$LINK: INCHIKEY LRUDIIUSNGCQKF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8381 +CH$LINK: COMPTOX DTXSID1038743 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.747 min +MS$FOCUSED_ION: BASE_PEAK 134.0716 +MS$FOCUSED_ION: PRECURSOR_M/Z 134.0713 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33387120 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0059-9800000000-a6b97c9534d440c2f0ae +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.68 + 66.0337 C4H4N+ 1 66.0338 -1.49 + 66.0462 C5H6+ 1 66.0464 -3.61 + 67.0415 C4H5N+ 1 67.0417 -2.2 + 77.0385 C6H5+ 1 77.0386 -1.01 + 78.0337 C5H4N+ 1 78.0338 -1.81 + 78.0463 C6H6+ 1 78.0464 -0.68 + 79.0541 C6H7+ 1 79.0542 -1.22 + 80.0494 C5H6N+ 1 80.0495 -1.16 + 89.0385 C7H5+ 1 89.0386 -0.39 + 91.0416 C6H5N+ 1 91.0417 -0.29 + 104.0495 C7H6N+ 1 104.0495 0.54 + 105.0447 C6H5N2+ 1 105.0447 -0.32 + 106.0651 C7H8N+ 1 106.0651 -0.63 + 134.0712 C7H8N3+ 1 134.0713 -0.57 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 65.0385 46714.3 6 + 66.0337 41436.2 5 + 66.0462 90415.1 12 + 67.0415 125790.4 17 + 77.0385 4555012.5 639 + 78.0337 107022.1 15 + 78.0463 28110.6 3 + 79.0541 5866437.5 823 + 80.0494 259083.9 36 + 89.0385 240071.5 33 + 91.0416 247029.1 34 + 104.0495 52942.6 7 + 105.0447 1693351.4 237 + 106.0651 2018868.8 283 + 134.0712 7114149.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA029201AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA029201AD6CPM.txt new file mode 100644 index 00000000000..78218c1ba92 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA029201AD6CPM.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA029201AD6CPM +RECORD_TITLE: Benzethonium; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzethonium +CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H42NO2 +CH$EXACT_MASS: 412.321006004091 +CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 +CH$LINK: CAS 498-77-1 +CH$LINK: CHEBI 94725 +CH$LINK: PUBCHEM CID:2335 +CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2245 +CH$LINK: COMPTOX DTXSID5046984 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.385 min +MS$FOCUSED_ION: BASE_PEAK 412.3219 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8814041 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0000900000-dbcbefdebbe4be9fdb50 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 412.3208 C27H42NO2+ 1 412.321 -0.53 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 412.3208 4248326 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA029203B085PM.txt b/UFZ/MSBNK-UFZ-WANA029203B085PM.txt new file mode 100644 index 00000000000..3407c220e93 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA029203B085PM.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA029203B085PM +RECORD_TITLE: Benzethonium; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzethonium +CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H42NO2 +CH$EXACT_MASS: 412.321006004091 +CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 +CH$LINK: CAS 498-77-1 +CH$LINK: CHEBI 94725 +CH$LINK: PUBCHEM CID:2335 +CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2245 +CH$LINK: COMPTOX DTXSID5046984 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.385 min +MS$FOCUSED_ION: BASE_PEAK 412.3219 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8814041 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0000900000-8af4e9984a2771072fc7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0804 C4H10N+ 1 72.0808 -4.81 + 412.3208 C27H42NO2+ 1 412.321 -0.46 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 72.0804 32438.7 3 + 412.3208 8443572 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA029205070APM.txt b/UFZ/MSBNK-UFZ-WANA029205070APM.txt new file mode 100644 index 00000000000..79dc714e510 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA029205070APM.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA029205070APM +RECORD_TITLE: Benzethonium; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzethonium +CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H42NO2 +CH$EXACT_MASS: 412.321006004091 +CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 +CH$LINK: CAS 498-77-1 +CH$LINK: CHEBI 94725 +CH$LINK: PUBCHEM CID:2335 +CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2245 +CH$LINK: COMPTOX DTXSID5046984 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.385 min +MS$FOCUSED_ION: BASE_PEAK 412.3219 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8814041 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-1001900000-ef5acba867ee2184bc9c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0805 C4H10N+ 1 72.0808 -4.38 + 300.1957 C19H26NO2+ 1 300.1958 -0.25 + 320.2579 C20H34NO2+ 1 320.2584 -1.47 + 412.3209 C27H42NO2+ 1 412.321 -0.16 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 72.0805 2824077.2 217 + 300.1957 433425.7 33 + 320.2579 1049459 80 + 412.3209 13000758 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA029211C9CFPM.txt b/UFZ/MSBNK-UFZ-WANA029211C9CFPM.txt new file mode 100644 index 00000000000..d53bcf6ec51 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA029211C9CFPM.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-UFZ-WANA029211C9CFPM +RECORD_TITLE: Benzethonium; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzethonium +CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H42NO2 +CH$EXACT_MASS: 412.321006004091 +CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 +CH$LINK: CAS 498-77-1 +CH$LINK: CHEBI 94725 +CH$LINK: PUBCHEM CID:2335 +CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2245 +CH$LINK: COMPTOX DTXSID5046984 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.407 min +MS$FOCUSED_ION: BASE_PEAK 412.322 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 67167928 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9004300000-c87ed66e79ac14ac3363 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0649 C4H8N+ 1 70.0651 -3.33 + 72.0805 C4H10N+ 1 72.0808 -3.36 + 91.0541 C7H7+ 1 91.0542 -1.8 + 105.0696 C8H9+ 1 105.0699 -2.16 + 116.107 C6H14NO+ 1 116.107 -0.17 + 134.0962 C9H12N+ 1 134.0964 -1.48 + 136.112 C9H14N+ 1 136.1121 -0.56 + 208.1331 C12H18NO2+ 1 208.1332 -0.42 + 233.19 C16H25O+ 1 233.19 0.2 + 277.216 C18H29O2+ 1 277.2162 -0.59 + 300.1958 C19H26NO2+ 1 300.1958 -0.15 + 320.2584 C20H34NO2+ 1 320.2584 0 + 412.3206 C27H42NO2+ 1 412.321 -0.89 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 70.0649 26450.4 2 + 72.0805 12536864 999 + 91.0541 6441315.5 513 + 105.0696 29019.6 2 + 116.107 369739.9 29 + 134.0962 31905.6 2 + 136.112 31627 2 + 208.1331 55271.2 4 + 233.19 107378.5 8 + 277.216 61129.4 4 + 300.1958 1452328 115 + 320.2584 7104954 566 + 412.3206 7172186.5 571 +// diff --git a/UFZ/MSBNK-UFZ-WANA029213D9F1PM.txt b/UFZ/MSBNK-UFZ-WANA029213D9F1PM.txt new file mode 100644 index 00000000000..65e3cab723a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA029213D9F1PM.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-UFZ-WANA029213D9F1PM +RECORD_TITLE: Benzethonium; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzethonium +CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H42NO2 +CH$EXACT_MASS: 412.321006004091 +CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 +CH$LINK: CAS 498-77-1 +CH$LINK: CHEBI 94725 +CH$LINK: PUBCHEM CID:2335 +CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2245 +CH$LINK: COMPTOX DTXSID5046984 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.407 min +MS$FOCUSED_ION: BASE_PEAK 412.322 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 67167928 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dl-9002000000-4c98858d1bbb9488a100 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.065 C4H8N+ 1 70.0651 -2.13 + 72.0805 C4H10N+ 1 72.0808 -3.36 + 84.0804 C5H10N+ 1 84.0808 -4.45 + 86.0599 C4H8NO+ 1 86.06 -1.17 + 88.0757 C4H10NO+ 1 88.0757 0.21 + 91.0541 C7H7+ 1 91.0542 -1.88 + 100.0755 C5H10NO+ 1 100.0757 -2.23 + 105.0699 C8H9+ 1 105.0699 -0.13 + 114.0914 C6H12NO+ 1 114.0913 0.13 + 116.1069 C6H14NO+ 1 116.107 -0.76 + 118.0776 C9H10+ 1 118.0777 -0.7 + 121.0649 C8H9O+ 1 121.0648 1.06 + 135.0805 C9H11O+ 1 135.0804 0.59 + 136.1119 C9H14N+ 1 136.1121 -1.01 + 149.0957 C10H13O+ 1 149.0961 -2.6 + 177.1271 C12H17O+ 1 177.1274 -1.55 + 208.1332 C12H18NO2+ 1 208.1332 0.02 + 219.1736 C15H23O+ 1 219.1743 -3.58 + 233.1899 C16H25O+ 1 233.19 -0.59 + 300.1956 C19H26NO2+ 1 300.1958 -0.56 + 320.2584 C20H34NO2+ 1 320.2584 -0.09 + 412.3211 C27H42NO2+ 1 412.321 0.22 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 70.065 85261.9 5 + 72.0805 13833256 832 + 84.0804 67758.5 4 + 86.0599 68512 4 + 88.0757 92072.3 5 + 91.0541 16595331 999 + 100.0755 55775.9 3 + 105.0699 62776.1 3 + 114.0914 57458.2 3 + 116.1069 479748.9 28 + 118.0776 47327.4 2 + 121.0649 87081.9 5 + 135.0805 72340.7 4 + 136.1119 44023 2 + 149.0957 104206.7 6 + 177.1271 63111.3 3 + 208.1332 277836.8 16 + 219.1736 54384.3 3 + 233.1899 347645.5 20 + 300.1956 479144.5 28 + 320.2584 7139105.5 429 + 412.3211 655569.9 39 +// diff --git a/UFZ/MSBNK-UFZ-WANA0292155BE0PM.txt b/UFZ/MSBNK-UFZ-WANA0292155BE0PM.txt new file mode 100644 index 00000000000..fb98a275aef --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0292155BE0PM.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-UFZ-WANA0292155BE0PM +RECORD_TITLE: Benzethonium; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzethonium +CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H42NO2 +CH$EXACT_MASS: 412.321006004091 +CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 +CH$LINK: CAS 498-77-1 +CH$LINK: CHEBI 94725 +CH$LINK: PUBCHEM CID:2335 +CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2245 +CH$LINK: COMPTOX DTXSID5046984 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.407 min +MS$FOCUSED_ION: BASE_PEAK 412.322 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 67167928 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-006x-9000000000-c60c7694d6ed63d77d7b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0649 C4H8N+ 1 70.0651 -3.22 + 72.0805 C4H10N+ 1 72.0808 -3.78 + 84.0807 C5H10N+ 1 84.0808 -1 + 86.0598 C4H8NO+ 1 86.06 -2.32 + 88.0756 C4H10NO+ 1 88.0757 -1.09 + 91.054 C7H7+ 1 91.0542 -2.3 + 100.0756 C5H10NO+ 1 100.0757 -1.24 + 105.07 C8H9+ 1 105.0699 1.47 + 114.0911 C6H12NO+ 1 114.0913 -2.34 + 116.1068 C6H14NO+ 1 116.107 -1.48 + 118.0777 C9H10+ 1 118.0777 -0.19 + 121.0647 C8H9O+ 1 121.0648 -0.9 + 134.0961 C9H12N+ 1 134.0964 -2.16 + 135.0805 C9H11O+ 1 135.0804 0.25 + 149.0956 C10H13O+ 1 149.0961 -3.01 + 177.1269 C12H17O+ 1 177.1274 -2.93 + 208.1332 C12H18NO2+ 1 208.1332 -0.2 + 233.1901 C16H25O+ 1 233.19 0.26 + 320.2583 C20H34NO2+ 1 320.2584 -0.48 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 70.0649 85224.5 5 + 72.0805 7005533 490 + 84.0807 45293.3 3 + 86.0598 92571.3 6 + 88.0756 69581.5 4 + 91.054 14256365 999 + 100.0756 65085.2 4 + 105.07 47388.8 3 + 114.0911 70942.2 4 + 116.1068 181218.8 12 + 118.0777 146026.1 10 + 121.0647 90818.7 6 + 134.0961 80008.2 5 + 135.0805 162402.6 11 + 149.0956 120007.4 8 + 177.1269 44504 3 + 208.1332 145138.5 10 + 233.1901 246874.2 17 + 320.2583 1457330.9 102 +// diff --git a/UFZ/MSBNK-UFZ-WANA0292213166PM.txt b/UFZ/MSBNK-UFZ-WANA0292213166PM.txt new file mode 100644 index 00000000000..cce64db4a31 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0292213166PM.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-UFZ-WANA0292213166PM +RECORD_TITLE: Benzethonium; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzethonium +CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H42NO2 +CH$EXACT_MASS: 412.321006004091 +CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 +CH$LINK: CAS 498-77-1 +CH$LINK: CHEBI 94725 +CH$LINK: PUBCHEM CID:2335 +CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2245 +CH$LINK: COMPTOX DTXSID5046984 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.416 min +MS$FOCUSED_ION: BASE_PEAK 412.3211 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 77682624 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-7144579dc24ae7258da1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -4.11 + 58.0649 C3H8N+ 1 58.0651 -4.18 + 69.0697 C5H9+ 1 69.0699 -2.05 + 70.065 C4H8N+ 1 70.0651 -1.25 + 72.0807 C4H10N+ 1 72.0808 -1.5 + 84.0808 C5H10N+ 1 84.0808 -0.06 + 85.0886 C5H11N+ 1 85.0886 -0.51 + 86.06 C4H8NO+ 1 86.06 -0.14 + 87.0678 C4H9NO+ 1 87.0679 -1.01 + 88.0758 C4H10NO+ 1 88.0757 0.81 + 90.0465 C7H6+ 1 90.0464 0.7 + 91.0542 C7H7+ 1 91.0542 -0.18 + 93.07 C7H9+ 1 93.0699 0.84 + 100.0755 C5H10NO+ 1 100.0757 -1.83 + 105.07 C8H9+ 1 105.0699 1.49 + 107.0488 C7H7O+ 1 107.0491 -2.73 + 107.0855 C8H11+ 1 107.0855 -0.53 + 109.065 C7H9O+ 1 109.0648 1.99 + 114.0915 C6H12NO+ 1 114.0913 1.25 + 116.1069 C6H14NO+ 1 116.107 -0.5 + 118.0777 C9H10+ 1 118.0777 -0.06 + 119.0856 C9H11+ 1 119.0855 0.71 + 121.0648 C8H9O+ 1 121.0648 0.09 + 134.0964 C9H12N+ 1 134.0964 -0.02 + 135.0804 C9H11O+ 1 135.0804 -0.42 + 135.1166 C10H15+ 1 135.1168 -1.62 + 149.0958 C10H13O+ 1 149.0961 -1.71 + 204.1387 C13H18NO+ 1 204.1383 2.02 + 208.1336 C12H18NO2+ 1 208.1332 1.8 + 233.1901 C16H25O+ 1 233.19 0.55 + 320.2584 C20H34NO2+ 1 320.2584 0.03 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 57.0696 2146167 103 + 58.0649 1231816.4 59 + 69.0697 53117.2 2 + 70.065 228941.8 11 + 72.0807 7335680 352 + 84.0808 185638.6 8 + 85.0886 102821.8 4 + 86.06 191652.3 9 + 87.0678 130730.6 6 + 88.0758 58705.8 2 + 90.0465 32711.5 1 + 91.0542 20767506 999 + 93.07 78726.9 3 + 100.0755 68544.7 3 + 105.07 144748.6 6 + 107.0488 41197.1 1 + 107.0855 114648.8 5 + 109.065 51986.2 2 + 114.0915 70467.7 3 + 116.1069 135889.6 6 + 118.0777 540447.3 25 + 119.0856 63288.6 3 + 121.0648 163961.6 7 + 134.0964 133564.6 6 + 135.0804 299169.1 14 + 135.1166 95660.3 4 + 149.0958 129593.9 6 + 204.1387 47759.9 2 + 208.1336 42029.7 2 + 233.1901 112446.1 5 + 320.2584 274365.4 13 +// diff --git a/UFZ/MSBNK-UFZ-WANA0292237762PM.txt b/UFZ/MSBNK-UFZ-WANA0292237762PM.txt new file mode 100644 index 00000000000..376640cc469 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0292237762PM.txt @@ -0,0 +1,101 @@ +ACCESSION: MSBNK-UFZ-WANA0292237762PM +RECORD_TITLE: Benzethonium; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzethonium +CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H42NO2 +CH$EXACT_MASS: 412.321006004091 +CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 +CH$LINK: CAS 498-77-1 +CH$LINK: CHEBI 94725 +CH$LINK: PUBCHEM CID:2335 +CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2245 +CH$LINK: COMPTOX DTXSID5046984 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.416 min +MS$FOCUSED_ION: BASE_PEAK 412.3211 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 77682624 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-81cfc44c11f5c508a874 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -4.37 + 58.0649 C3H8N+ 1 58.0651 -4.25 + 65.0385 C5H5+ 1 65.0386 -1.37 + 69.0697 C5H9+ 1 69.0699 -2.61 + 70.065 C4H8N+ 1 70.0651 -1.47 + 72.0807 C4H10N+ 1 72.0808 -1.71 + 84.0808 C5H10N+ 1 84.0808 0.03 + 85.0885 C5H11N+ 1 85.0886 -0.78 + 86.0601 C4H8NO+ 1 86.06 0.48 + 87.0679 C4H9NO+ 1 87.0679 0.65 + 88.0758 C4H10NO+ 1 88.0757 1.5 + 91.0542 C7H7+ 1 91.0542 -0.43 + 93.0697 C7H9+ 1 93.0699 -2.28 + 100.076 C5H10NO+ 1 100.0757 2.75 + 105.0698 C8H9+ 1 105.0699 -0.83 + 107.0489 C7H7O+ 1 107.0491 -2.02 + 107.0855 C8H11+ 1 107.0855 -0.18 + 109.0643 C7H9O+ 1 109.0648 -4.73 + 114.0912 C6H12NO+ 1 114.0913 -1.56 + 116.1069 C6H14NO+ 1 116.107 -0.5 + 118.0776 C9H10+ 1 118.0777 -0.71 + 119.0853 C9H11+ 1 119.0855 -1.59 + 121.0647 C8H9O+ 1 121.0648 -1.05 + 134.0964 C9H12N+ 1 134.0964 -0.13 + 135.0805 C9H11O+ 1 135.0804 0.14 + 135.1166 C10H15+ 1 135.1168 -1.62 + 149.096 C10H13O+ 1 149.0961 -0.48 + 204.1382 C13H18NO+ 1 204.1383 -0.59 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 57.0696 1986071.2 87 + 58.0649 1388656.1 61 + 65.0385 90667.6 4 + 69.0697 39645.7 1 + 70.065 318303 14 + 72.0807 5654340 250 + 84.0808 236933.6 10 + 85.0885 87519.3 3 + 86.0601 209961.6 9 + 87.0679 127171.2 5 + 88.0758 72976.4 3 + 91.0542 22560972 999 + 93.0697 78605.2 3 + 100.076 75828.6 3 + 105.0698 182174.6 8 + 107.0489 89491.1 3 + 107.0855 106637.7 4 + 109.0643 49778.1 2 + 114.0912 49867.7 2 + 116.1069 71120 3 + 118.0776 696368.8 30 + 119.0853 94672.1 4 + 121.0647 189189.6 8 + 134.0964 152990.4 6 + 135.0805 218237 9 + 135.1166 45613.2 2 + 149.096 48342 2 + 204.1382 44455.4 1 +// diff --git a/UFZ/MSBNK-UFZ-WANA029225AF82PM.txt b/UFZ/MSBNK-UFZ-WANA029225AF82PM.txt new file mode 100644 index 00000000000..abaaa91287d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA029225AF82PM.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-UFZ-WANA029225AF82PM +RECORD_TITLE: Benzethonium; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzethonium +CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C27H42NO2 +CH$EXACT_MASS: 412.321006004091 +CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 +CH$LINK: CAS 498-77-1 +CH$LINK: CHEBI 94725 +CH$LINK: PUBCHEM CID:2335 +CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2245 +CH$LINK: COMPTOX DTXSID5046984 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.416 min +MS$FOCUSED_ION: BASE_PEAK 412.3211 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 77682624 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-198dfbed1948b38393f9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -4.11 + 58.0649 C3H8N+ 1 58.0651 -3.92 + 65.0384 C5H5+ 1 65.0386 -2.66 + 70.065 C4H8N+ 1 70.0651 -1.8 + 72.0807 C4H10N+ 1 72.0808 -1.39 + 84.0808 C5H10N+ 1 84.0808 0.12 + 85.0884 C5H11N+ 1 85.0886 -1.94 + 86.0602 C4H8NO+ 1 86.06 2.17 + 87.0678 C4H9NO+ 1 87.0679 -0.84 + 88.0761 C4H10NO+ 1 88.0757 4.8 + 90.0464 C7H6+ 1 90.0464 -0.15 + 91.0542 C7H7+ 1 91.0542 -0.18 + 93.0698 C7H9+ 1 93.0699 -1.3 + 105.0698 C8H9+ 1 105.0699 -0.61 + 107.049 C7H7O+ 1 107.0491 -1.52 + 107.0857 C8H11+ 1 107.0855 1.32 + 109.0649 C7H9O+ 1 109.0648 1.08 + 116.1069 C6H14NO+ 1 116.107 -1.03 + 118.0777 C9H10+ 1 118.0777 -0.32 + 119.0853 C9H11+ 1 119.0855 -2.3 + 121.0647 C8H9O+ 1 121.0648 -0.61 + 134.0964 C9H12N+ 1 134.0964 -0.36 + 135.0803 C9H11O+ 1 135.0804 -0.76 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 57.0696 1260234.9 74 + 58.0649 1097512.2 65 + 65.0384 159109.9 9 + 70.065 299522.2 17 + 72.0807 3145545.8 186 + 84.0808 257836.4 15 + 85.0884 44659.8 2 + 86.0602 98018 5 + 87.0678 68081.3 4 + 88.0761 34140.9 2 + 90.0464 31217 1 + 91.0542 16822730 999 + 93.0698 61965.2 3 + 105.0698 132627.4 7 + 107.049 86314.5 5 + 107.0857 48973.2 2 + 109.0649 34774.3 2 + 116.1069 54523.7 3 + 118.0777 572540.2 33 + 119.0853 61968.2 3 + 121.0647 110609.3 6 + 134.0964 101669.4 6 + 135.0803 102052.3 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA029401AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA029401AD6CPM.txt new file mode 100644 index 00000000000..08dfd7a29b4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA029401AD6CPM.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA029401AD6CPM +RECORD_TITLE: Benzyldimethyldodecylammonium; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzyldimethyldodecylammonium +CH$NAME: Benzododecinium +CH$NAME: benzyl-dodecyl-dimethylazanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H38N +CH$EXACT_MASS: 304.299876636091 +CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 +CH$LINK: CAS 5459-84-7 +CH$LINK: CHEBI 135611 +CH$LINK: PUBCHEM CID:8754 +CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8424 +CH$LINK: COMPTOX DTXSID60872947 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.150 min +MS$FOCUSED_ION: BASE_PEAK 304.3004 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2999 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 120819440 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0009000000-0c90def0a0e0cf072bfd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 304.2997 C21H38N+ 1 304.2999 -0.69 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 304.2997 29752662 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA029403B085PM.txt b/UFZ/MSBNK-UFZ-WANA029403B085PM.txt new file mode 100644 index 00000000000..bff591468b3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA029403B085PM.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA029403B085PM +RECORD_TITLE: Benzyldimethyldodecylammonium; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzyldimethyldodecylammonium +CH$NAME: Benzododecinium +CH$NAME: benzyl-dodecyl-dimethylazanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H38N +CH$EXACT_MASS: 304.299876636091 +CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 +CH$LINK: CAS 5459-84-7 +CH$LINK: CHEBI 135611 +CH$LINK: PUBCHEM CID:8754 +CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8424 +CH$LINK: COMPTOX DTXSID60872947 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.150 min +MS$FOCUSED_ION: BASE_PEAK 304.3004 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2999 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 120819440 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0009000000-c0fef92bbf51ab6272da +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0539 C7H7+ 1 91.0542 -3.93 + 212.2374 C14H30N+ 1 212.2373 0.76 + 304.2996 C21H38N+ 1 304.2999 -0.79 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 91.0539 45844.9 1 + 212.2374 50869.9 1 + 304.2996 31285538 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA029405070APM.txt b/UFZ/MSBNK-UFZ-WANA029405070APM.txt new file mode 100644 index 00000000000..6a2e9974d13 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA029405070APM.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA029405070APM +RECORD_TITLE: Benzyldimethyldodecylammonium; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzyldimethyldodecylammonium +CH$NAME: Benzododecinium +CH$NAME: benzyl-dodecyl-dimethylazanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H38N +CH$EXACT_MASS: 304.299876636091 +CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 +CH$LINK: CAS 5459-84-7 +CH$LINK: CHEBI 135611 +CH$LINK: PUBCHEM CID:8754 +CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8424 +CH$LINK: COMPTOX DTXSID60872947 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.150 min +MS$FOCUSED_ION: BASE_PEAK 304.3004 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2999 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 120819440 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0009000000-309dabe8364914d965aa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0541 C7H7+ 1 91.0542 -1.42 + 212.2368 C14H30N+ 1 212.2373 -2.04 + 304.2997 C21H38N+ 1 304.2999 -0.59 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 91.0541 1252664.4 54 + 212.2368 2008914.8 87 + 304.2997 23005454 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0294213166PM.txt b/UFZ/MSBNK-UFZ-WANA0294213166PM.txt new file mode 100644 index 00000000000..1687406b504 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0294213166PM.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA0294213166PM +RECORD_TITLE: Benzyldimethyldodecylammonium; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzyldimethyldodecylammonium +CH$NAME: Benzododecinium +CH$NAME: benzyl-dodecyl-dimethylazanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H38N +CH$EXACT_MASS: 304.299876636091 +CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 +CH$LINK: CAS 5459-84-7 +CH$LINK: CHEBI 135611 +CH$LINK: PUBCHEM CID:8754 +CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8424 +CH$LINK: COMPTOX DTXSID60872947 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.189 min +MS$FOCUSED_ION: BASE_PEAK 304.3003 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2999 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 57930064 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-11aacc79341c4038d32d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -2.97 + 58.0649 C3H8N+ 1 58.0651 -3.72 + 71.0853 C5H11+ 1 71.0855 -2.6 + 72.0808 C4H10N+ 1 72.0808 0.09 + 91.0542 C7H7+ 1 91.0542 0.07 + 212.2372 C14H30N+ 1 212.2373 -0.21 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 57.0697 98986.9 6 + 58.0649 3246736.8 228 + 71.0853 45665.5 3 + 72.0808 65163.9 4 + 91.0542 14204034 999 + 212.2372 1343707.5 94 +// diff --git a/UFZ/MSBNK-UFZ-WANA0294237762PM.txt b/UFZ/MSBNK-UFZ-WANA0294237762PM.txt new file mode 100644 index 00000000000..ba35d0fe77a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0294237762PM.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA0294237762PM +RECORD_TITLE: Benzyldimethyldodecylammonium; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzyldimethyldodecylammonium +CH$NAME: Benzododecinium +CH$NAME: benzyl-dodecyl-dimethylazanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H38N +CH$EXACT_MASS: 304.299876636091 +CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 +CH$LINK: CAS 5459-84-7 +CH$LINK: CHEBI 135611 +CH$LINK: PUBCHEM CID:8754 +CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8424 +CH$LINK: COMPTOX DTXSID60872947 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.189 min +MS$FOCUSED_ION: BASE_PEAK 304.3003 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2999 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 57930064 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-c43f6400b43da08a609d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -3.57 + 58.0649 C3H8N+ 1 58.0651 -3.79 + 65.0385 C5H5+ 1 65.0386 -1.72 + 69.0698 C5H9+ 1 69.0699 -1.39 + 71.0729 C4H9N+ 1 71.073 -0.95 + 71.0855 C5H11+ 1 71.0855 -0.67 + 72.0807 C4H10N+ 1 72.0808 -1.39 + 91.0542 C7H7+ 1 91.0542 -0.01 + 212.2371 C14H30N+ 1 212.2373 -0.85 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 57.0697 79369 10 + 58.0649 1574615.8 208 + 65.0385 26539.5 3 + 69.0698 13017.7 1 + 71.0729 20898.2 2 + 71.0855 28566.4 3 + 72.0807 45745.6 6 + 91.0542 7539261 999 + 212.2371 289245.1 38 +// diff --git a/UFZ/MSBNK-UFZ-WANA029425AF82PM.txt b/UFZ/MSBNK-UFZ-WANA029425AF82PM.txt new file mode 100644 index 00000000000..cba5a586887 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA029425AF82PM.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA029425AF82PM +RECORD_TITLE: Benzyldimethyldodecylammonium; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzyldimethyldodecylammonium +CH$NAME: Benzododecinium +CH$NAME: benzyl-dodecyl-dimethylazanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H38N +CH$EXACT_MASS: 304.299876636091 +CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 +CH$LINK: CAS 5459-84-7 +CH$LINK: CHEBI 135611 +CH$LINK: PUBCHEM CID:8754 +CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8424 +CH$LINK: COMPTOX DTXSID60872947 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.189 min +MS$FOCUSED_ION: BASE_PEAK 304.3003 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2999 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 57930064 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-83389c61fede6ab72e43 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -3.04 + 58.0649 C3H8N+ 1 58.0651 -3.39 + 65.0385 C5H5+ 1 65.0386 -1.6 + 69.0696 C5H9+ 1 69.0699 -3.38 + 71.0729 C4H9N+ 1 71.073 -0.73 + 71.0855 C5H11+ 1 71.0855 -0.45 + 72.0808 C4H10N+ 1 72.0808 -0.34 + 91.0543 C7H7+ 1 91.0542 0.41 + 212.237 C14H30N+ 1 212.2373 -1.14 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 57.0697 54896.2 11 + 58.0649 827234.8 176 + 65.0385 41443.7 8 + 69.0696 4768.5 1 + 71.0729 11022.6 2 + 71.0855 10530.3 2 + 72.0808 32121.1 6 + 91.0543 4684513 999 + 212.237 54073.8 11 +// diff --git a/UFZ/MSBNK-UFZ-WANA029501AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA029501AD6CPM.txt new file mode 100644 index 00000000000..0dfa9e600f9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA029501AD6CPM.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA029501AD6CPM +RECORD_TITLE: Benzyldimethylhexadecylammonium; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzyldimethylhexadecylammonium +CH$NAME: Cetalkonium +CH$NAME: benzyl-hexadecyl-dimethylazanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H46N +CH$EXACT_MASS: 360.362476892091 +CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 +CH$LINK: CAS 51895-89-7 +CH$LINK: CHEBI 135523 +CH$LINK: PUBCHEM CID:31203 +CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28944 +CH$LINK: COMPTOX DTXSID3047007 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.621 min +MS$FOCUSED_ION: BASE_PEAK 360.3632 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.3625 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6508435 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0009000000-a58676711e31b67a8339 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0541 C7H7+ 1 91.0542 -1.5 + 360.362 C25H46N+ 1 360.3625 -1.4 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 91.0541 8006 2 + 360.362 2776250.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA029503B085PM.txt b/UFZ/MSBNK-UFZ-WANA029503B085PM.txt new file mode 100644 index 00000000000..8d8ee956ad4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA029503B085PM.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA029503B085PM +RECORD_TITLE: Benzyldimethylhexadecylammonium; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzyldimethylhexadecylammonium +CH$NAME: Cetalkonium +CH$NAME: benzyl-hexadecyl-dimethylazanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H46N +CH$EXACT_MASS: 360.362476892091 +CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 +CH$LINK: CAS 51895-89-7 +CH$LINK: CHEBI 135523 +CH$LINK: PUBCHEM CID:31203 +CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28944 +CH$LINK: COMPTOX DTXSID3047007 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.621 min +MS$FOCUSED_ION: BASE_PEAK 360.3632 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.3625 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6508435 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0009000000-e8741cf2957b43ec9726 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 360.3621 C25H46N+ 1 360.3625 -1.07 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 360.3621 10136357 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA029505070APM.txt b/UFZ/MSBNK-UFZ-WANA029505070APM.txt new file mode 100644 index 00000000000..aa753da7a26 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA029505070APM.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA029505070APM +RECORD_TITLE: Benzyldimethylhexadecylammonium; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzyldimethylhexadecylammonium +CH$NAME: Cetalkonium +CH$NAME: benzyl-hexadecyl-dimethylazanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H46N +CH$EXACT_MASS: 360.362476892091 +CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 +CH$LINK: CAS 51895-89-7 +CH$LINK: CHEBI 135523 +CH$LINK: PUBCHEM CID:31203 +CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28944 +CH$LINK: COMPTOX DTXSID3047007 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.621 min +MS$FOCUSED_ION: BASE_PEAK 360.3632 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.3625 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6508435 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0009000000-78db83f9afad15e00d22 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0541 C7H7+ 1 91.0542 -1.92 + 130.3594 C7H46+ 1 130.3594 0.11 + 268.2995 C18H38N+ 1 268.2999 -1.44 + 360.362 C25H46N+ 1 360.3625 -1.24 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 91.0541 852370 62 + 130.3594 37749.9 2 + 268.2995 1297275.8 94 + 360.362 13699723 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0295213166PM.txt b/UFZ/MSBNK-UFZ-WANA0295213166PM.txt new file mode 100644 index 00000000000..76d12f9f3a1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0295213166PM.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA0295213166PM +RECORD_TITLE: Benzyldimethylhexadecylammonium; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzyldimethylhexadecylammonium +CH$NAME: Cetalkonium +CH$NAME: benzyl-hexadecyl-dimethylazanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H46N +CH$EXACT_MASS: 360.362476892091 +CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 +CH$LINK: CAS 51895-89-7 +CH$LINK: CHEBI 135523 +CH$LINK: PUBCHEM CID:31203 +CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28944 +CH$LINK: COMPTOX DTXSID3047007 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.658 min +MS$FOCUSED_ION: BASE_PEAK 360.3627 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.3625 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 39930128 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-1a9117c639e876e64121 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -4.37 + 58.0649 C3H8N+ 1 58.0651 -4.71 + 69.0696 C5H9+ 1 69.0699 -3.93 + 71.0854 C5H11+ 1 71.0855 -1.52 + 72.0806 C4H10N+ 1 72.0808 -1.92 + 91.0541 C7H7+ 1 91.0542 -0.85 + 268.2995 C18H38N+ 1 268.2999 -1.48 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 57.0696 154191.7 12 + 58.0649 3241708 252 + 69.0696 21112.5 1 + 71.0854 58505.1 4 + 72.0806 77994.3 6 + 91.0541 12806202 999 + 268.2995 1201998.9 93 +// diff --git a/UFZ/MSBNK-UFZ-WANA0295237762PM.txt b/UFZ/MSBNK-UFZ-WANA0295237762PM.txt new file mode 100644 index 00000000000..4008aa28528 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0295237762PM.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA0295237762PM +RECORD_TITLE: Benzyldimethylhexadecylammonium; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzyldimethylhexadecylammonium +CH$NAME: Cetalkonium +CH$NAME: benzyl-hexadecyl-dimethylazanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H46N +CH$EXACT_MASS: 360.362476892091 +CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 +CH$LINK: CAS 51895-89-7 +CH$LINK: CHEBI 135523 +CH$LINK: PUBCHEM CID:31203 +CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28944 +CH$LINK: COMPTOX DTXSID3047007 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.658 min +MS$FOCUSED_ION: BASE_PEAK 360.3627 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.3625 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 39930128 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-aedfc08c9236706ba7cd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -4.51 + 58.0649 C3H8N+ 1 58.0651 -4.51 + 71.0728 C4H9N+ 1 71.073 -2.56 + 71.0855 C5H11+ 1 71.0855 -0.56 + 72.0806 C4H10N+ 1 72.0808 -1.82 + 91.0542 C7H7+ 1 91.0542 -0.68 + 268.2994 C18H38N+ 1 268.2999 -1.59 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 57.0696 133032.3 13 + 58.0649 2228954 222 + 71.0728 24567.6 2 + 71.0855 46967.8 4 + 72.0806 94708.8 9 + 91.0542 10018524 999 + 268.2994 255373.4 25 +// diff --git a/UFZ/MSBNK-UFZ-WANA029525AF82PM.txt b/UFZ/MSBNK-UFZ-WANA029525AF82PM.txt new file mode 100644 index 00000000000..4c26d45dc38 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA029525AF82PM.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA029525AF82PM +RECORD_TITLE: Benzyldimethylhexadecylammonium; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzyldimethylhexadecylammonium +CH$NAME: Cetalkonium +CH$NAME: benzyl-hexadecyl-dimethylazanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H46N +CH$EXACT_MASS: 360.362476892091 +CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 +CH$LINK: CAS 51895-89-7 +CH$LINK: CHEBI 135523 +CH$LINK: PUBCHEM CID:31203 +CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28944 +CH$LINK: COMPTOX DTXSID3047007 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.658 min +MS$FOCUSED_ION: BASE_PEAK 360.3627 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.3625 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 39930128 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-e17eaab9cc115c5dfd67 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -4.04 + 58.0649 C3H8N+ 1 58.0651 -4.25 + 69.0697 C5H9+ 1 69.0699 -2.16 + 71.0728 C4H9N+ 1 71.073 -1.49 + 71.0854 C5H11+ 1 71.0855 -1.74 + 72.0806 C4H10N+ 1 72.0808 -1.92 + 91.0542 C7H7+ 1 91.0542 -0.34 + 268.2995 C18H38N+ 1 268.2999 -1.36 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 57.0696 79460.8 13 + 58.0649 1189715.9 203 + 69.0697 8318.1 1 + 71.0728 21275 3 + 71.0854 13949.2 2 + 72.0806 44424.4 7 + 91.0542 5846468 999 + 268.2995 24491.6 4 +// diff --git a/UFZ/MSBNK-UFZ-WANA030201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA030201AD6CPH.txt new file mode 100644 index 00000000000..cf6e6861704 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA030201AD6CPH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA030201AD6CPH +RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cortisone +CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.193673996 +CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO +CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-06-5 +CH$LINK: CHEBI 16962 +CH$LINK: KEGG D07749 +CH$LINK: LIPIDMAPS LMST02030090 +CH$LINK: PUBCHEM CID:222786 +CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: CHEMSPIDER 193441 +CH$LINK: COMPTOX DTXSID5022857 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.574 min +MS$FOCUSED_ION: BASE_PEAK 361.201 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16716732 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0009000000-d383d4bcf1bef5d47b87 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 237.1629 C18H21+ 1 237.1638 -3.63 + 361.1999 C21H29O5+ 1 361.201 -2.87 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 237.1629 4075.4 2 + 361.1999 1610508.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA030203B085PH.txt b/UFZ/MSBNK-UFZ-WANA030203B085PH.txt new file mode 100644 index 00000000000..98d0aa6c972 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA030203B085PH.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-UFZ-WANA030203B085PH +RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cortisone +CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.193673996 +CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO +CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-06-5 +CH$LINK: CHEBI 16962 +CH$LINK: KEGG D07749 +CH$LINK: LIPIDMAPS LMST02030090 +CH$LINK: PUBCHEM CID:222786 +CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: CHEMSPIDER 193441 +CH$LINK: COMPTOX DTXSID5022857 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.574 min +MS$FOCUSED_ION: BASE_PEAK 361.201 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16716732 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0009000000-044db2ed21bb410adbc6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0647 C8H9O+ 1 121.0648 -0.72 + 135.08 C9H11O+ 1 135.0804 -3.08 + 163.1113 C11H15O+ 1 163.1117 -2.78 + 283.1683 C19H23O2+ 1 283.1693 -3.25 + 285.1837 C19H25O2+ 1 285.1849 -4.08 + 299.1636 C19H23O3+ 1 299.1642 -1.98 + 301.1789 C19H25O3+ 1 301.1798 -2.98 + 313.1798 C20H25O3+ 1 313.1798 -0.08 + 325.1795 C21H25O3+ 1 325.1798 -1.11 + 343.1899 C21H27O4+ 1 343.1904 -1.51 + 361.1999 C21H29O5+ 1 361.201 -2.95 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 121.0647 6665.4 3 + 135.08 4632.9 2 + 163.1113 70634.3 35 + 283.1683 9005.2 4 + 285.1837 6302.9 3 + 299.1636 5350.1 2 + 301.1789 11243.1 5 + 313.1798 5917 2 + 325.1795 11502.5 5 + 343.1899 30042.2 14 + 361.1999 2001624.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA030205070APH.txt b/UFZ/MSBNK-UFZ-WANA030205070APH.txt new file mode 100644 index 00000000000..fb65bc4eae1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA030205070APH.txt @@ -0,0 +1,219 @@ +ACCESSION: MSBNK-UFZ-WANA030205070APH +RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cortisone +CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.193673996 +CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO +CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-06-5 +CH$LINK: CHEBI 16962 +CH$LINK: KEGG D07749 +CH$LINK: LIPIDMAPS LMST02030090 +CH$LINK: PUBCHEM CID:222786 +CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: CHEMSPIDER 193441 +CH$LINK: COMPTOX DTXSID5022857 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.574 min +MS$FOCUSED_ION: BASE_PEAK 361.201 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16716732 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0739000000-1f12ed31ca57c2245ff7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0697 C7H9+ 1 93.0699 -1.87 + 105.0696 C8H9+ 1 105.0699 -2.62 + 107.0852 C8H11+ 1 107.0855 -2.78 + 119.0853 C9H11+ 1 119.0855 -1.52 + 121.0645 C8H9O+ 1 121.0648 -2.3 + 121.1011 C9H13+ 1 121.1012 -0.73 + 123.0801 C8H11O+ 1 123.0804 -2.74 + 131.0855 C10H11+ 1 131.0855 -0.21 + 133.0645 C9H9O+ 1 133.0648 -1.98 + 133.1008 C10H13+ 1 133.1012 -2.84 + 135.0801 C9H11O+ 1 135.0804 -2.63 + 135.1165 C10H15+ 1 135.1168 -2.13 + 137.0961 C9H13O+ 1 137.0961 0.17 + 139.075 C8H11O2+ 1 139.0754 -2.53 + 143.0855 C11H11+ 1 143.0855 0.12 + 145.1008 C11H13+ 1 145.1012 -2.54 + 147.0801 C10H11O+ 1 147.0804 -2.16 + 147.1165 C11H15+ 1 147.1168 -2.22 + 149.096 C10H13O+ 1 149.0961 -0.72 + 153.0905 C9H13O2+ 1 153.091 -3.28 + 157.1009 C12H13+ 1 157.1012 -1.97 + 159.0801 C11H11O+ 1 159.0804 -1.89 + 159.1164 C12H15+ 1 159.1168 -2.71 + 161.0958 C11H13O+ 1 161.0961 -1.87 + 163.1114 C11H15O+ 1 163.1117 -2.31 + 165.0905 C10H13O2+ 1 165.091 -3.33 + 165.1275 C11H17O+ 1 165.1274 0.87 + 171.0801 C12H11O+ 1 171.0804 -2.04 + 171.1168 C13H15+ 1 171.1168 -0.22 + 173.0957 C12H13O+ 1 173.0961 -2.35 + 175.1111 C12H15O+ 1 175.1117 -3.79 + 177.0901 C11H13O2+ 1 177.091 -4.98 + 181.1007 C14H13+ 1 181.1012 -2.77 + 183.1167 C14H15+ 1 183.1168 -0.63 + 185.0955 C13H13O+ 1 185.0961 -3.11 + 187.1113 C13H15O+ 1 187.1117 -2.25 + 189.0904 C12H13O2+ 1 189.091 -3.21 + 189.1268 C13H17O+ 1 189.1274 -3.09 + 197.1326 C15H17+ 1 197.1325 0.6 + 199.111 C14H15O+ 1 199.1117 -3.49 + 201.1267 C14H17O+ 1 201.1274 -3.21 + 207.1017 C12H15O3+ 1 207.1016 0.52 + 207.1161 C16H15+ 1 207.1168 -3.52 + 211.111 C15H15O+ 1 211.1117 -3.43 + 213.1274 C15H17O+ 1 213.1274 -0.16 + 215.1423 C15H19O+ 1 215.143 -3.62 + 217.1216 C14H17O2+ 1 217.1223 -3.27 + 221.1319 C17H17+ 1 221.1325 -2.45 + 223.1107 C16H15O+ 1 223.1117 -4.64 + 223.1483 C17H19+ 1 223.1481 0.93 + 225.1274 C16H17O+ 1 225.1274 0.03 + 227.142 C16H19O+ 1 227.143 -4.6 + 229.1212 C15H17O2+ 1 229.1223 -4.84 + 237.1635 C18H21+ 1 237.1638 -1.37 + 239.1424 C17H19O+ 1 239.143 -2.66 + 239.1787 C18H23+ 1 239.1794 -2.89 + 241.1216 C16H17O2+ 1 241.1223 -2.79 + 241.1586 C17H21O+ 1 241.1587 -0.54 + 243.1377 C16H19O2+ 1 243.138 -1.19 + 243.1735 C17H23O+ 1 243.1743 -3.42 + 247.1479 C19H19+ 1 247.1481 -0.91 + 249.1641 C19H21+ 1 249.1638 1.13 + 253.1575 C18H21O+ 1 253.1587 -4.62 + 255.1369 C17H19O2+ 1 255.138 -3.99 + 255.1739 C18H23O+ 1 255.1743 -1.69 + 257.1529 C17H21O2+ 1 257.1536 -2.87 + 257.1891 C18H25O+ 1 257.19 -3.38 + 263.1422 C19H19O+ 1 263.143 -3.15 + 265.1582 C19H21O+ 1 265.1587 -1.95 + 267.1377 C18H19O2+ 1 267.138 -0.98 + 267.1739 C19H23O+ 1 267.1743 -1.81 + 279.1735 C20H23O+ 1 279.1743 -2.9 + 283.1686 C19H23O2+ 1 283.1693 -2.17 + 284.1763 C19H24O2+ 1 284.1771 -2.76 + 285.184 C19H25O2+ 1 285.1849 -3.01 + 289.1585 C21H21O+ 1 289.1587 -0.67 + 295.1681 C20H23O2+ 1 295.1693 -3.81 + 297.1838 C20H25O2+ 1 297.1849 -3.68 + 299.1634 C19H23O3+ 1 299.1642 -2.6 + 301.1791 C19H25O3+ 1 301.1798 -2.37 + 307.1683 C21H23O2+ 1 307.1693 -3.13 + 313.1789 C20H25O3+ 1 313.1798 -2.8 + 317.1743 C19H25O4+ 1 317.1747 -1.36 + 325.1789 C21H25O3+ 1 325.1798 -2.89 + 343.1895 C21H27O4+ 1 343.1904 -2.57 + 361.2 C21H29O5+ 1 361.201 -2.53 +PK$NUM_PEAK: 86 +PK$PEAK: m/z int. rel.int. + 93.0697 8363.1 9 + 105.0696 20002.8 23 + 107.0852 11794.2 13 + 119.0853 10010.5 11 + 121.0645 69142 79 + 121.1011 5447.2 6 + 123.0801 9276.8 10 + 131.0855 7812.7 9 + 133.0645 3436.5 3 + 133.1008 4552.2 5 + 135.0801 26344.8 30 + 135.1165 16582.2 19 + 137.0961 6898.1 7 + 139.075 21027.4 24 + 143.0855 3240.4 3 + 145.1008 32490.9 37 + 147.0801 22042.4 25 + 147.1165 3397.9 3 + 149.096 7291.4 8 + 153.0905 5329 6 + 157.1009 5796.3 6 + 159.0801 6218.9 7 + 159.1164 3756.4 4 + 161.0958 15535.5 17 + 163.1114 476697.3 551 + 165.0905 3628 4 + 165.1275 3004.4 3 + 171.0801 6249.3 7 + 171.1168 9792.8 11 + 173.0957 8798.8 10 + 175.1111 4840 5 + 177.0901 3565 4 + 181.1007 4496.2 5 + 183.1167 4598.7 5 + 185.0955 4772 5 + 187.1113 5648.7 6 + 189.0904 8316.2 9 + 189.1268 5942.8 6 + 197.1326 2743.8 3 + 199.111 8886.8 10 + 201.1267 5268.9 6 + 207.1017 4585.4 5 + 207.1161 4091.7 4 + 211.111 5128.4 5 + 213.1274 3912.8 4 + 215.1423 2413.5 2 + 217.1216 3332.3 3 + 221.1319 6422.4 7 + 223.1107 2798.6 3 + 223.1483 6165 7 + 225.1274 6202.7 7 + 227.142 5357.4 6 + 229.1212 5694.6 6 + 237.1635 4002.1 4 + 239.1424 19232.6 22 + 239.1787 3763.2 4 + 241.1216 11397.3 13 + 241.1586 7846.5 9 + 243.1377 4102.5 4 + 243.1735 7288.7 8 + 247.1479 6477.2 7 + 249.1641 4368.9 5 + 253.1575 4543.5 5 + 255.1369 3778.1 4 + 255.1739 6554.8 7 + 257.1529 12261 14 + 257.1891 6569.5 7 + 263.1422 3634.9 4 + 265.1582 33175.9 38 + 267.1377 9414.1 10 + 267.1739 37726.1 43 + 279.1735 13334.3 15 + 283.1686 48226.2 55 + 284.1763 2417.6 2 + 285.184 32973.5 38 + 289.1585 5995.8 6 + 295.1681 15966 18 + 297.1838 13986.9 16 + 299.1634 34594.7 39 + 301.1791 55148.8 63 + 307.1683 24727.6 28 + 313.1789 25235.1 29 + 317.1743 3248.5 3 + 325.1789 39779.4 45 + 343.1895 85944.4 99 + 361.2 864079.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA030211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA030211C9CFPH.txt new file mode 100644 index 00000000000..cd00f9ade4c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA030211C9CFPH.txt @@ -0,0 +1,323 @@ +ACCESSION: MSBNK-UFZ-WANA030211C9CFPH +RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cortisone +CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.193673996 +CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO +CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-06-5 +CH$LINK: CHEBI 16962 +CH$LINK: KEGG D07749 +CH$LINK: LIPIDMAPS LMST02030090 +CH$LINK: PUBCHEM CID:222786 +CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: CHEMSPIDER 193441 +CH$LINK: COMPTOX DTXSID5022857 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.636 min +MS$FOCUSED_ION: BASE_PEAK 361.2009 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9268243 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0941000000-ecbf621682609dc46eee +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0696 C5H9+ 1 69.0699 -3.61 + 79.054 C6H7+ 1 79.0542 -2.54 + 81.0696 C6H9+ 1 81.0699 -2.9 + 83.0488 C5H7O+ 1 83.0491 -3.99 + 91.0541 C7H7+ 1 91.0542 -1.56 + 93.0697 C7H9+ 1 93.0699 -2.36 + 95.0853 C7H11+ 1 95.0855 -2.34 + 97.0646 C6H9O+ 1 97.0648 -2 + 105.0696 C8H9+ 1 105.0699 -2.31 + 107.0489 C7H7O+ 1 107.0491 -2.7 + 107.0853 C8H11+ 1 107.0855 -2.57 + 109.0646 C7H9O+ 1 109.0648 -1.96 + 109.1008 C8H13+ 1 109.1012 -3.57 + 111.0802 C7H11O+ 1 111.0804 -2.2 + 119.0853 C9H11+ 1 119.0855 -2.25 + 121.0645 C8H9O+ 1 121.0648 -2.27 + 121.1009 C9H13+ 1 121.1012 -2.47 + 123.0801 C8H11O+ 1 123.0804 -2.99 + 131.0852 C10H11+ 1 131.0855 -2.77 + 133.0643 C9H9O+ 1 133.0648 -3.69 + 133.1009 C10H13+ 1 133.1012 -1.81 + 135.0801 C9H11O+ 1 135.0804 -2.74 + 135.1166 C10H15+ 1 135.1168 -2.01 + 137.0958 C9H13O+ 1 137.0961 -2.48 + 139.075 C8H11O2+ 1 139.0754 -2.4 + 143.0852 C11H11+ 1 143.0855 -2.05 + 145.0644 C10H9O+ 1 145.0648 -2.39 + 145.1008 C11H13+ 1 145.1012 -2.34 + 147.0801 C10H11O+ 1 147.0804 -2.26 + 147.1164 C11H15+ 1 147.1168 -2.94 + 149.0958 C10H13O+ 1 149.0961 -2.13 + 151.0753 C9H11O2+ 1 151.0754 -0.44 + 151.1113 C10H15O+ 1 151.1117 -2.92 + 153.091 C9H13O2+ 1 153.091 -0.35 + 155.085 C12H11+ 1 155.0855 -3.14 + 157.1009 C12H13+ 1 157.1012 -1.66 + 159.08 C11H11O+ 1 159.0804 -2.65 + 159.1166 C12H15+ 1 159.1168 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Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cortisone +CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.193673996 +CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO +CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-06-5 +CH$LINK: CHEBI 16962 +CH$LINK: KEGG D07749 +CH$LINK: LIPIDMAPS LMST02030090 +CH$LINK: PUBCHEM CID:222786 +CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: CHEMSPIDER 193441 +CH$LINK: COMPTOX DTXSID5022857 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.636 min +MS$FOCUSED_ION: BASE_PEAK 361.2009 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9268243 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0920000000-0df6c8b235181ed7ce79 +PK$ANNOTATION: m/z 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271.1706 1805.1 7 + 279.174 3458.4 13 + 281.1542 1591 6 + 283.169 9635.4 37 + 284.177 9221.3 36 + 285.1491 1806.1 7 + 285.184 3663.6 14 + 295.1692 2846 11 + 297.1836 3021.7 11 + 299.1636 10623.8 41 + 300.1719 2374.6 9 + 301.1797 5376.7 21 + 307.169 1856.7 7 + 313.1807 1687.5 6 + 325.1788 2413.1 9 + 343.1896 2407.6 9 + 361.2005 5101.7 20 +// diff --git a/UFZ/MSBNK-UFZ-WANA0302155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0302155BE0PH.txt new file mode 100644 index 00000000000..315c83e037c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0302155BE0PH.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-UFZ-WANA0302155BE0PH +RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cortisone +CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.193673996 +CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO +CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-06-5 +CH$LINK: CHEBI 16962 +CH$LINK: KEGG D07749 +CH$LINK: LIPIDMAPS LMST02030090 +CH$LINK: PUBCHEM CID:222786 +CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: CHEMSPIDER 193441 +CH$LINK: COMPTOX DTXSID5022857 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.636 min +MS$FOCUSED_ION: BASE_PEAK 361.2009 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9268243 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-1900000000-4638894861c27af3844e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0701 C7H9+ 1 93.0699 1.98 + 97.065 C6H9O+ 1 97.0648 2.64 + 105.07 C8H9+ 1 105.0699 1.61 + 107.0854 C8H11+ 1 107.0855 -1.14 + 119.086 C9H11+ 1 119.0855 3.83 + 121.065 C8H9O+ 1 121.0648 1.76 + 121.1015 C9H13+ 1 121.1012 2.76 + 123.0809 C8H11O+ 1 123.0804 4.02 + 135.1165 C10H15+ 1 135.1168 -2.23 + 145.1016 C11H13+ 1 145.1012 2.71 + 163.1119 C11H15O+ 1 163.1117 1.23 + 171.1162 C13H15+ 1 171.1168 -3.61 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 93.0701 3496.2 196 + 97.065 1681.8 94 + 105.07 3345.5 188 + 107.0854 2708.4 152 + 119.086 2177.1 122 + 121.065 6116.2 344 + 121.1015 1065.8 60 + 123.0809 1344.9 75 + 135.1165 1374 77 + 145.1016 3897 219 + 163.1119 17736.5 999 + 171.1162 1109.5 62 +// diff --git a/UFZ/MSBNK-UFZ-WANA0302213166PH.txt b/UFZ/MSBNK-UFZ-WANA0302213166PH.txt new file mode 100644 index 00000000000..08b726365f0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0302213166PH.txt @@ -0,0 +1,305 @@ +ACCESSION: MSBNK-UFZ-WANA0302213166PH +RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cortisone +CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.193673996 +CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO +CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-06-5 +CH$LINK: CHEBI 16962 +CH$LINK: KEGG D07749 +CH$LINK: LIPIDMAPS LMST02030090 +CH$LINK: PUBCHEM CID:222786 +CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: CHEMSPIDER 193441 +CH$LINK: COMPTOX DTXSID5022857 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.572 min +MS$FOCUSED_ION: BASE_PEAK 361.2009 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15381135 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-08mj-2910000000-61e57a1ad09bcf1e2ec8 +PK$ANNOTATION: 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26549.6 35 + 229.1597 3581.7 4 + 231.1159 4742.4 6 + 232.125 4998.7 6 + 235.148 3631.3 4 + 237.1272 8130.8 10 + 237.1632 7192.7 9 + 239.1423 16423.4 21 + 240.151 10336 13 + 241.1583 52009.1 68 + 242.1664 23842.6 31 + 243.1372 36118.7 47 + 249.1276 5537.4 7 + 251.1429 10421.8 13 + 253.1587 8734.4 11 + 255.1735 13260.6 17 + 256.1813 15846 20 + 257.1534 7670.5 10 + 258.161 86046.2 113 + 265.1576 6430.7 8 + 269.153 40196.1 52 + 284.1761 17008.4 22 +// diff --git a/UFZ/MSBNK-UFZ-WANA0302237762PH.txt b/UFZ/MSBNK-UFZ-WANA0302237762PH.txt new file mode 100644 index 00000000000..7bc672c4f8a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0302237762PH.txt @@ -0,0 +1,291 @@ +ACCESSION: MSBNK-UFZ-WANA0302237762PH +RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cortisone +CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.193673996 +CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO +CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-06-5 +CH$LINK: CHEBI 16962 +CH$LINK: KEGG D07749 +CH$LINK: LIPIDMAPS LMST02030090 +CH$LINK: PUBCHEM CID:222786 +CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: CHEMSPIDER 193441 +CH$LINK: COMPTOX DTXSID5022857 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.572 min +MS$FOCUSED_ION: BASE_PEAK 361.2009 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15381135 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0c04-2900000000-736dafc474da8dd7b33a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0539 C5H7+ 1 67.0542 -4.41 + 69.0332 C4H5O+ 1 69.0335 -4.27 + 69.0696 C5H9+ 1 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a/UFZ/MSBNK-UFZ-WANA030225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA030225AF82PH.txt new file mode 100644 index 00000000000..edda3661124 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA030225AF82PH.txt @@ -0,0 +1,249 @@ +ACCESSION: MSBNK-UFZ-WANA030225AF82PH +RECORD_TITLE: Cortisone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cortisone +CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.193673996 +CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO +CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-06-5 +CH$LINK: CHEBI 16962 +CH$LINK: KEGG D07749 +CH$LINK: LIPIDMAPS LMST02030090 +CH$LINK: PUBCHEM CID:222786 +CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: CHEMSPIDER 193441 +CH$LINK: COMPTOX DTXSID5022857 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min 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6044.8 23 + 197.1321 8103 30 + 199.1112 7567.8 28 + 199.1476 6623.7 25 + 206.1085 5845.7 22 + 207.1171 4471.7 17 + 209.0955 7137.6 27 + 209.1318 7032.7 26 + 211.1112 7189.8 27 + 217.1011 4298 16 + 225.1268 16055.6 61 + 226.1349 11596.1 44 + 227.1432 10477 39 + 240.1512 4233.7 16 + 241.1578 9943 37 + 243.1373 45601 173 + 258.1608 13148.3 50 + 269.1524 9270.4 35 +// diff --git a/UFZ/MSBNK-UFZ-WANA030501AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA030501AD6CPM.txt new file mode 100644 index 00000000000..16db5ed5a50 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA030501AD6CPM.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA030501AD6CPM +RECORD_TITLE: Didecyldimethylammonium; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Didecyldimethylammonium +CH$NAME: didecyl(dimethyl)azanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H48N +CH$EXACT_MASS: 326.378126956091 +CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC +CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 +CH$LINK: CAS 7173-51-5 +CH$LINK: CHEBI 193591 +CH$LINK: PUBCHEM CID:16958 +CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16067 +CH$LINK: COMPTOX DTXSID0048004 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.113 min +MS$FOCUSED_ION: BASE_PEAK 332.3315 +MS$FOCUSED_ION: PRECURSOR_M/Z 326.3781 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 952866.81 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0009000000-d9a89fb8521154396a0a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 326.3783 C22H48N+ 1 326.3781 0.55 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 326.3783 131778.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA030503B085PM.txt b/UFZ/MSBNK-UFZ-WANA030503B085PM.txt new file mode 100644 index 00000000000..e99d68448b2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA030503B085PM.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA030503B085PM +RECORD_TITLE: Didecyldimethylammonium; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Didecyldimethylammonium +CH$NAME: didecyl(dimethyl)azanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H48N +CH$EXACT_MASS: 326.378126956091 +CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC +CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 +CH$LINK: CAS 7173-51-5 +CH$LINK: CHEBI 193591 +CH$LINK: PUBCHEM CID:16958 +CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16067 +CH$LINK: COMPTOX DTXSID0048004 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.113 min +MS$FOCUSED_ION: BASE_PEAK 332.3315 +MS$FOCUSED_ION: PRECURSOR_M/Z 326.3781 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 952866.81 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0009000000-0a358599df7beb0ca3b2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 326.3785 C22H48N+ 1 326.3781 1.02 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 326.3785 126990.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA030505070APM.txt b/UFZ/MSBNK-UFZ-WANA030505070APM.txt new file mode 100644 index 00000000000..5482df2643c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA030505070APM.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA030505070APM +RECORD_TITLE: Didecyldimethylammonium; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Didecyldimethylammonium +CH$NAME: didecyl(dimethyl)azanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H48N +CH$EXACT_MASS: 326.378126956091 +CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC +CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 +CH$LINK: CAS 7173-51-5 +CH$LINK: CHEBI 193591 +CH$LINK: PUBCHEM CID:16958 +CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16067 +CH$LINK: COMPTOX DTXSID0048004 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.113 min +MS$FOCUSED_ION: BASE_PEAK 332.3315 +MS$FOCUSED_ION: PRECURSOR_M/Z 326.3781 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 952866.81 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0009000000-792ecb5b95de354afe54 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 186.2213 C12H28N+ 1 186.2216 -1.83 + 326.3783 C22H48N+ 1 326.3781 0.55 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 186.2213 1286.7 7 + 326.3783 168613 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA030511C9CFPM.txt b/UFZ/MSBNK-UFZ-WANA030511C9CFPM.txt new file mode 100644 index 00000000000..e3713992904 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA030511C9CFPM.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA030511C9CFPM +RECORD_TITLE: Didecyldimethylammonium; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Didecyldimethylammonium +CH$NAME: didecyl(dimethyl)azanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H48N +CH$EXACT_MASS: 326.378126956091 +CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC +CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 +CH$LINK: CAS 7173-51-5 +CH$LINK: CHEBI 193591 +CH$LINK: PUBCHEM CID:16958 +CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16067 +CH$LINK: COMPTOX DTXSID0048004 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.432 min +MS$FOCUSED_ION: BASE_PEAK 326.379 +MS$FOCUSED_ION: PRECURSOR_M/Z 326.3781 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4282216.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0009000000-11612a945fea76d0a893 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -3.74 + 184.2059 C12H26N+ 1 184.206 -0.48 + 186.2216 C12H28N+ 1 186.2216 -0.37 + 326.3783 C22H48N+ 1 326.3781 0.68 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 57.0697 1539 1 + 184.2059 2430.3 2 + 186.2216 41929.4 37 + 326.3783 1111793.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA030513D9F1PM.txt b/UFZ/MSBNK-UFZ-WANA030513D9F1PM.txt new file mode 100644 index 00000000000..dade0da302b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA030513D9F1PM.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA030513D9F1PM +RECORD_TITLE: Didecyldimethylammonium; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Didecyldimethylammonium +CH$NAME: didecyl(dimethyl)azanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H48N +CH$EXACT_MASS: 326.378126956091 +CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC +CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 +CH$LINK: CAS 7173-51-5 +CH$LINK: CHEBI 193591 +CH$LINK: PUBCHEM CID:16958 +CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16067 +CH$LINK: COMPTOX DTXSID0048004 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.432 min +MS$FOCUSED_ION: BASE_PEAK 326.379 +MS$FOCUSED_ION: PRECURSOR_M/Z 326.3781 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4282216.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0309000000-f6ad9737b8b5e929f035 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -1.87 + 58.065 C3H8N+ 1 58.0651 -1.43 + 71.0856 C5H11+ 1 71.0855 0.7 + 85.1013 C6H13+ 1 85.1012 1.3 + 184.2062 C12H26N+ 1 184.206 1.26 + 186.2219 C12H28N+ 1 186.2216 1.43 + 326.3788 C22H48N+ 1 326.3781 2.17 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 57.0698 17655.3 28 + 58.065 9458.3 15 + 71.0856 8509.6 13 + 85.1013 6348 10 + 184.2062 14833.1 23 + 186.2219 194797.8 313 + 326.3788 621051.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0305155BE0PM.txt b/UFZ/MSBNK-UFZ-WANA0305155BE0PM.txt new file mode 100644 index 00000000000..86f8043a3ea --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0305155BE0PM.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA0305155BE0PM +RECORD_TITLE: Didecyldimethylammonium; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Didecyldimethylammonium +CH$NAME: didecyl(dimethyl)azanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H48N +CH$EXACT_MASS: 326.378126956091 +CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC +CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 +CH$LINK: CAS 7173-51-5 +CH$LINK: CHEBI 193591 +CH$LINK: PUBCHEM CID:16958 +CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16067 +CH$LINK: COMPTOX DTXSID0048004 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.432 min +MS$FOCUSED_ION: BASE_PEAK 326.379 +MS$FOCUSED_ION: PRECURSOR_M/Z 326.3781 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4282216.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-002r-3906000000-7da92116dc0153721b32 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -2.34 + 58.065 C3H8N+ 1 58.0651 -2.28 + 71.0856 C5H11+ 1 71.0855 0.48 + 85.1014 C6H13+ 1 85.1012 2.2 + 184.2062 C12H26N+ 1 184.206 1.17 + 186.2218 C12H28N+ 1 186.2216 1.11 + 326.3787 C22H48N+ 1 326.3781 1.71 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 57.0697 42796.5 177 + 58.065 26209.6 108 + 71.0856 14013.6 58 + 85.1014 8172.1 33 + 184.2062 22641.9 94 + 186.2218 240335.2 999 + 326.3787 183208.8 761 +// diff --git a/UFZ/MSBNK-UFZ-WANA0305213166PM.txt b/UFZ/MSBNK-UFZ-WANA0305213166PM.txt new file mode 100644 index 00000000000..cb4e104a603 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0305213166PM.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA0305213166PM +RECORD_TITLE: Didecyldimethylammonium; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Didecyldimethylammonium +CH$NAME: didecyl(dimethyl)azanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H48N +CH$EXACT_MASS: 326.378126956091 +CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC +CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 +CH$LINK: CAS 7173-51-5 +CH$LINK: CHEBI 193591 +CH$LINK: PUBCHEM CID:16958 +CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16067 +CH$LINK: COMPTOX DTXSID0048004 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.161 min +MS$FOCUSED_ION: BASE_PEAK 284.3318 +MS$FOCUSED_ION: PRECURSOR_M/Z 326.3781 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 267514.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052r-7900000000-c4b21dbf3d223ea7f61b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.11 + 58.0652 C3H8N+ 1 58.0651 0.75 + 71.0858 C5H11+ 1 71.0855 3.73 + 184.2064 C12H26N+ 1 184.206 2.1 + 186.2221 C12H28N+ 1 186.2216 2.58 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 57.0699 17060.4 598 + 58.0652 5279.9 185 + 71.0858 5073 178 + 184.2064 2615 91 + 186.2221 28464.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0305237762PM.txt b/UFZ/MSBNK-UFZ-WANA0305237762PM.txt new file mode 100644 index 00000000000..b74a84fe27a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0305237762PM.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA0305237762PM +RECORD_TITLE: Didecyldimethylammonium; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Didecyldimethylammonium +CH$NAME: didecyl(dimethyl)azanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H48N +CH$EXACT_MASS: 326.378126956091 +CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC +CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 +CH$LINK: CAS 7173-51-5 +CH$LINK: CHEBI 193591 +CH$LINK: PUBCHEM CID:16958 +CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16067 +CH$LINK: COMPTOX DTXSID0048004 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.161 min +MS$FOCUSED_ION: BASE_PEAK 284.3318 +MS$FOCUSED_ION: PRECURSOR_M/Z 326.3781 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 267514.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-9200000000-7e6ef51b2b41e700597b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.57 + 58.0652 C3H8N+ 1 58.0651 0.94 + 71.0857 C5H11+ 1 71.0855 1.91 + 186.222 C12H28N+ 1 186.2216 2.09 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 57.0699 16982.3 999 + 58.0652 6559.6 385 + 71.0857 2024.9 119 + 186.222 8479.3 498 +// diff --git a/UFZ/MSBNK-UFZ-WANA030525AF82PM.txt b/UFZ/MSBNK-UFZ-WANA030525AF82PM.txt new file mode 100644 index 00000000000..b7d0364f720 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA030525AF82PM.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA030525AF82PM +RECORD_TITLE: Didecyldimethylammonium; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Didecyldimethylammonium +CH$NAME: didecyl(dimethyl)azanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H48N +CH$EXACT_MASS: 326.378126956091 +CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC +CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 +CH$LINK: CAS 7173-51-5 +CH$LINK: CHEBI 193591 +CH$LINK: PUBCHEM CID:16958 +CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16067 +CH$LINK: COMPTOX DTXSID0048004 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.161 min +MS$FOCUSED_ION: BASE_PEAK 284.3318 +MS$FOCUSED_ION: PRECURSOR_M/Z 326.3781 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 267514.09 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-9100000000-8f0051380313b969ea56 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.51 + 58.0651 C3H8N+ 1 58.0651 0.22 + 186.2223 C12H28N+ 1 186.2216 3.64 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.0699 9052.3 999 + 58.0651 3609.4 398 + 186.2223 1479.2 163 +// diff --git a/UFZ/MSBNK-UFZ-WANA030801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA030801AD6CPH.txt new file mode 100644 index 00000000000..f48835df895 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA030801AD6CPH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA030801AD6CPH +RECORD_TITLE: Ethyl 4-(dimethylamino)benzoate; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ethyl 4-(dimethylamino)benzoate +CH$NAME: Ethyl 4-dimethylaminobenzoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H15NO2 +CH$EXACT_MASS: 193.11027872 +CH$SMILES: CCOC(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3 +CH$LINK: CAS 10287-53-3 +CH$LINK: CHEBI 52073 +CH$LINK: PUBCHEM CID:25127 +CH$LINK: INCHIKEY FZUGPQWGEGAKET-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23472 +CH$LINK: COMPTOX DTXSID2044763 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.179 min +MS$FOCUSED_ION: BASE_PEAK 194.1182 +MS$FOCUSED_ION: PRECURSOR_M/Z 194.1176 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21702714 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-9f481fa29160944a532c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 166.0865 C9H12NO2+ 1 166.0863 1.58 + 179.0939 C10H13NO2+ 1 179.0941 -0.98 + 194.1175 C11H16NO2+ 1 194.1176 -0.4 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 166.0865 34302.7 5 + 179.0939 9825.5 1 + 194.1175 5863578.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA030803B085PH.txt b/UFZ/MSBNK-UFZ-WANA030803B085PH.txt new file mode 100644 index 00000000000..cb580f1b0cd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA030803B085PH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA030803B085PH +RECORD_TITLE: Ethyl 4-(dimethylamino)benzoate; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ethyl 4-(dimethylamino)benzoate +CH$NAME: Ethyl 4-dimethylaminobenzoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H15NO2 +CH$EXACT_MASS: 193.11027872 +CH$SMILES: CCOC(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3 +CH$LINK: CAS 10287-53-3 +CH$LINK: CHEBI 52073 +CH$LINK: PUBCHEM CID:25127 +CH$LINK: INCHIKEY FZUGPQWGEGAKET-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23472 +CH$LINK: COMPTOX DTXSID2044763 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.179 min +MS$FOCUSED_ION: BASE_PEAK 194.1182 +MS$FOCUSED_ION: PRECURSOR_M/Z 194.1176 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21702714 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-4fe33009e324e4b15813 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 166.0862 C9H12NO2+ 1 166.0863 -0.35 + 179.0937 C10H13NO2+ 1 179.0941 -1.92 + 194.1174 C11H16NO2+ 1 194.1176 -0.71 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 166.0862 64913.5 13 + 179.0937 11648.5 2 + 194.1174 4701000 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA030805070APH.txt b/UFZ/MSBNK-UFZ-WANA030805070APH.txt new file mode 100644 index 00000000000..ab7d9e4729c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA030805070APH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA030805070APH +RECORD_TITLE: Ethyl 4-(dimethylamino)benzoate; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ethyl 4-(dimethylamino)benzoate +CH$NAME: Ethyl 4-dimethylaminobenzoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H15NO2 +CH$EXACT_MASS: 193.11027872 +CH$SMILES: CCOC(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3 +CH$LINK: CAS 10287-53-3 +CH$LINK: CHEBI 52073 +CH$LINK: PUBCHEM CID:25127 +CH$LINK: INCHIKEY FZUGPQWGEGAKET-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23472 +CH$LINK: COMPTOX DTXSID2044763 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.179 min +MS$FOCUSED_ION: BASE_PEAK 194.1182 +MS$FOCUSED_ION: PRECURSOR_M/Z 194.1176 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21702714 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-67dcdadad77e382b5d23 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 151.0626 C8H9NO2+ 1 151.0628 -1.27 + 166.0863 C9H12NO2+ 1 166.0863 0.21 + 179.0942 C10H13NO2+ 1 179.0941 0.72 + 194.1173 C11H16NO2+ 1 194.1176 -1.26 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 151.0626 11535.9 3 + 166.0863 292213.3 90 + 179.0942 122022.6 37 + 194.1173 3224871.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA030811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA030811C9CFPH.txt new file mode 100644 index 00000000000..772eca9de61 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA030811C9CFPH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA030811C9CFPH +RECORD_TITLE: Ethyl 4-(dimethylamino)benzoate; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ethyl 4-(dimethylamino)benzoate +CH$NAME: Ethyl 4-dimethylaminobenzoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H15NO2 +CH$EXACT_MASS: 193.11027872 +CH$SMILES: CCOC(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3 +CH$LINK: CAS 10287-53-3 +CH$LINK: CHEBI 52073 +CH$LINK: PUBCHEM CID:25127 +CH$LINK: INCHIKEY FZUGPQWGEGAKET-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23472 +CH$LINK: COMPTOX DTXSID2044763 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.173 min +MS$FOCUSED_ION: BASE_PEAK 194.1182 +MS$FOCUSED_ION: PRECURSOR_M/Z 194.1176 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26913130 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-0a352193c9d44a0c1a3d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.073 C7H9N+ 1 107.073 0.31 + 121.0887 C8H11N+ 1 121.0886 1.14 + 122.0964 C8H12N+ 1 122.0964 0.07 + 134.0603 C8H8NO+ 1 134.06 1.93 + 151.0629 C8H9NO2+ 1 151.0628 0.49 + 166.0864 C9H12NO2+ 1 166.0863 0.63 + 178.0867 C10H12NO2+ 1 178.0863 2.52 + 179.0942 C10H13NO2+ 1 179.0941 0.72 + 194.1174 C11H16NO2+ 1 194.1176 -0.6 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 107.073 8272.3 1 + 121.0887 50326.2 8 + 122.0964 28564.9 4 + 134.0603 42047.4 7 + 151.0629 280956.8 46 + 166.0864 2334784.5 389 + 178.0867 9138.1 1 + 179.0942 1562013.8 260 + 194.1174 5990573 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA030813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA030813D9F1PH.txt new file mode 100644 index 00000000000..66318a156db --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA030813D9F1PH.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-UFZ-WANA030813D9F1PH +RECORD_TITLE: Ethyl 4-(dimethylamino)benzoate; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ethyl 4-(dimethylamino)benzoate +CH$NAME: Ethyl 4-dimethylaminobenzoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H15NO2 +CH$EXACT_MASS: 193.11027872 +CH$SMILES: CCOC(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3 +CH$LINK: CAS 10287-53-3 +CH$LINK: CHEBI 52073 +CH$LINK: PUBCHEM CID:25127 +CH$LINK: INCHIKEY FZUGPQWGEGAKET-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23472 +CH$LINK: COMPTOX DTXSID2044763 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.173 min +MS$FOCUSED_ION: BASE_PEAK 194.1182 +MS$FOCUSED_ION: PRECURSOR_M/Z 194.1176 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26913130 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-016u-0900000000-e03a0ced7e2c1edd9196 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.073 C7H9N+ 1 107.073 0.02 + 121.0887 C8H11N+ 1 121.0886 0.58 + 122.0965 C8H12N+ 1 122.0964 0.32 + 134.0601 C8H8NO+ 1 134.06 0.79 + 134.0968 C9H12N+ 1 134.0964 3.01 + 135.0678 C8H9NO+ 1 135.0679 -0.79 + 148.0757 C9H10NO+ 1 148.0757 0.25 + 150.055 C8H8NO2+ 1 150.055 0.5 + 151.0629 C8H9NO2+ 1 151.0628 0.9 + 164.071 C9H10NO2+ 1 164.0706 2.5 + 166.0864 C9H12NO2+ 1 166.0863 0.72 + 178.0866 C10H12NO2+ 1 178.0863 2.18 + 179.0942 C10H13NO2+ 1 179.0941 0.89 + 194.1174 C11H16NO2+ 1 194.1176 -0.99 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 107.073 49246.9 20 + 121.0887 58050.6 24 + 122.0965 43229.9 17 + 134.0601 221854.9 91 + 134.0968 12625.4 5 + 135.0678 20499.3 8 + 148.0757 10869.1 4 + 150.055 9716.3 4 + 151.0629 994223.9 411 + 164.071 27632.9 11 + 166.0864 2410773.5 999 + 178.0866 20937.5 8 + 179.0942 2074533.8 859 + 194.1174 2057268.9 852 +// diff --git a/UFZ/MSBNK-UFZ-WANA0308155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0308155BE0PH.txt new file mode 100644 index 00000000000..a35c1d33741 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0308155BE0PH.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-UFZ-WANA0308155BE0PH +RECORD_TITLE: Ethyl 4-(dimethylamino)benzoate; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ethyl 4-(dimethylamino)benzoate +CH$NAME: Ethyl 4-dimethylaminobenzoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H15NO2 +CH$EXACT_MASS: 193.11027872 +CH$SMILES: CCOC(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3 +CH$LINK: CAS 10287-53-3 +CH$LINK: CHEBI 52073 +CH$LINK: PUBCHEM CID:25127 +CH$LINK: INCHIKEY FZUGPQWGEGAKET-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23472 +CH$LINK: COMPTOX DTXSID2044763 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.173 min +MS$FOCUSED_ION: BASE_PEAK 194.1182 +MS$FOCUSED_ION: PRECURSOR_M/Z 194.1176 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26913130 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0v00-0900000000-f99cc1269bd66ae2c4b5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.073 C7H9N+ 1 107.073 0.81 + 120.081 C8H10N+ 1 120.0808 1.73 + 121.0887 C8H11N+ 1 121.0886 1.21 + 122.0966 C8H12N+ 1 122.0964 1.13 + 134.0602 C8H8NO+ 1 134.06 1.14 + 134.0965 C9H12N+ 1 134.0964 0.73 + 135.068 C8H9NO+ 1 135.0679 0.67 + 148.076 C9H10NO+ 1 148.0757 2.1 + 150.0553 C8H8NO2+ 1 150.055 2.43 + 151.063 C8H9NO2+ 1 151.0628 1.3 + 164.0709 C9H10NO2+ 1 164.0706 1.94 + 166.0864 C9H12NO2+ 1 166.0863 0.99 + 178.0868 C10H12NO2+ 1 178.0863 3.2 + 179.0943 C10H13NO2+ 1 179.0941 1.23 + 194.1172 C11H16NO2+ 1 194.1176 -1.78 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 107.073 79057.6 49 + 120.081 7974.1 5 + 121.0887 43486.8 27 + 122.0966 28084.1 17 + 134.0602 526305.5 330 + 134.0965 31533.4 19 + 135.068 35349.6 22 + 148.076 6139.2 3 + 150.0553 28850.5 18 + 151.063 1592935.9 999 + 164.0709 44481.2 27 + 166.0864 1364855.4 855 + 178.0868 22768.8 14 + 179.0943 1327176.8 832 + 194.1172 436182.3 273 +// diff --git a/UFZ/MSBNK-UFZ-WANA0308213166PH.txt b/UFZ/MSBNK-UFZ-WANA0308213166PH.txt new file mode 100644 index 00000000000..90bc4bed204 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0308213166PH.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-UFZ-WANA0308213166PH +RECORD_TITLE: Ethyl 4-(dimethylamino)benzoate; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ethyl 4-(dimethylamino)benzoate +CH$NAME: Ethyl 4-dimethylaminobenzoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H15NO2 +CH$EXACT_MASS: 193.11027872 +CH$SMILES: CCOC(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3 +CH$LINK: CAS 10287-53-3 +CH$LINK: CHEBI 52073 +CH$LINK: PUBCHEM CID:25127 +CH$LINK: INCHIKEY FZUGPQWGEGAKET-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23472 +CH$LINK: COMPTOX DTXSID2044763 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.191 min +MS$FOCUSED_ION: BASE_PEAK 180.0815 +MS$FOCUSED_ION: PRECURSOR_M/Z 194.1176 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18754966 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0900000000-abde9d7bc60ff74d0c81 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 -0.23 + 106.0653 C7H8N+ 1 106.0651 1.31 + 107.073 C7H9N+ 1 107.073 0.87 + 116.0496 C8H6N+ 1 116.0495 0.88 + 120.0808 C8H10N+ 1 120.0808 0.46 + 121.0887 C8H11N+ 1 121.0886 1.02 + 122.0965 C8H12N+ 1 122.0964 0.57 + 134.0602 C8H8NO+ 1 134.06 0.82 + 135.068 C8H9NO+ 1 135.0679 0.7 + 148.0757 C9H10NO+ 1 148.0757 -0.04 + 150.0552 C8H8NO2+ 1 150.055 1.53 + 151.0629 C8H9NO2+ 1 151.0628 0.91 + 164.0709 C9H10NO2+ 1 164.0706 1.81 + 166.0864 C9H12NO2+ 1 166.0863 0.88 + 178.0866 C10H12NO2+ 1 178.0863 1.96 + 179.0942 C10H13NO2+ 1 179.0941 0.84 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 91.0542 15993.8 4 + 106.0653 20803.7 6 + 107.073 192046.7 56 + 116.0496 30899.1 9 + 120.0808 11393.4 3 + 121.0887 58797.5 17 + 122.0965 34961.1 10 + 134.0602 1635513.6 478 + 135.068 77195.9 22 + 148.0757 7189.9 2 + 150.0552 136543 39 + 151.0629 3414391 999 + 164.0709 83068.1 24 + 166.0864 1148840.4 336 + 178.0866 41058.3 12 + 179.0942 1136450.2 332 +// diff --git a/UFZ/MSBNK-UFZ-WANA0308237762PH.txt b/UFZ/MSBNK-UFZ-WANA0308237762PH.txt new file mode 100644 index 00000000000..81042afc776 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0308237762PH.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-UFZ-WANA0308237762PH +RECORD_TITLE: Ethyl 4-(dimethylamino)benzoate; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ethyl 4-(dimethylamino)benzoate +CH$NAME: Ethyl 4-dimethylaminobenzoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H15NO2 +CH$EXACT_MASS: 193.11027872 +CH$SMILES: CCOC(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3 +CH$LINK: CAS 10287-53-3 +CH$LINK: CHEBI 52073 +CH$LINK: PUBCHEM CID:25127 +CH$LINK: INCHIKEY FZUGPQWGEGAKET-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23472 +CH$LINK: COMPTOX DTXSID2044763 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.191 min +MS$FOCUSED_ION: BASE_PEAK 180.0815 +MS$FOCUSED_ION: PRECURSOR_M/Z 194.1176 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18754966 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0ue9-0900000000-6455950909b09eade433 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 0.1 + 106.0652 C7H8N+ 1 106.0651 0.74 + 107.073 C7H9N+ 1 107.073 0.51 + 116.0496 C8H6N+ 1 116.0495 0.94 + 117.0573 C8H7N+ 1 117.0573 -0.17 + 120.0809 C8H10N+ 1 120.0808 0.71 + 121.0886 C8H11N+ 1 121.0886 0.39 + 122.0965 C8H12N+ 1 122.0964 0.95 + 134.0601 C8H8NO+ 1 134.06 0.48 + 135.0678 C8H9NO+ 1 135.0679 -0.31 + 150.0551 C8H8NO2+ 1 150.055 1.03 + 151.0629 C8H9NO2+ 1 151.0628 0.61 + 164.0707 C9H10NO2+ 1 164.0706 0.69 + 166.0863 C9H12NO2+ 1 166.0863 0.42 + 178.0865 C10H12NO2+ 1 178.0863 1.18 + 179.0941 C10H13NO2+ 1 179.0941 0.24 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 91.0542 46589.4 16 + 106.0652 42144.2 14 + 107.073 157504.3 54 + 116.0496 52872.1 18 + 117.0573 35950.5 12 + 120.0809 11232.5 3 + 121.0886 32908.5 11 + 122.0965 12406.7 4 + 134.0601 1832122.4 629 + 135.0678 47775 16 + 150.0551 314340.4 107 + 151.0629 2907953.5 999 + 164.0707 67356.6 23 + 166.0863 409896.5 140 + 178.0865 26867.3 9 + 179.0941 363035.4 124 +// diff --git a/UFZ/MSBNK-UFZ-WANA030825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA030825AF82PH.txt new file mode 100644 index 00000000000..666f1ddee94 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA030825AF82PH.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-UFZ-WANA030825AF82PH +RECORD_TITLE: Ethyl 4-(dimethylamino)benzoate; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ethyl 4-(dimethylamino)benzoate +CH$NAME: Ethyl 4-dimethylaminobenzoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H15NO2 +CH$EXACT_MASS: 193.11027872 +CH$SMILES: CCOC(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C11H15NO2/c1-4-14-11(13)9-5-7-10(8-6-9)12(2)3/h5-8H,4H2,1-3H3 +CH$LINK: CAS 10287-53-3 +CH$LINK: CHEBI 52073 +CH$LINK: PUBCHEM CID:25127 +CH$LINK: INCHIKEY FZUGPQWGEGAKET-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23472 +CH$LINK: COMPTOX DTXSID2044763 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.191 min +MS$FOCUSED_ION: BASE_PEAK 180.0815 +MS$FOCUSED_ION: PRECURSOR_M/Z 194.1176 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18754966 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0ue9-0900000000-206ab0d2a958981474ad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0543 C7H7+ 1 91.0542 0.61 + 106.0652 C7H8N+ 1 106.0651 0.81 + 107.073 C7H9N+ 1 107.073 0.23 + 116.0496 C8H6N+ 1 116.0495 0.94 + 117.0573 C8H7N+ 1 117.0573 -0.37 + 120.0811 C8H10N+ 1 120.0808 2.3 + 121.0886 C8H11N+ 1 121.0886 0.14 + 134.0601 C8H8NO+ 1 134.06 0.48 + 135.068 C8H9NO+ 1 135.0679 0.81 + 150.0551 C8H8NO2+ 1 150.055 0.92 + 151.0629 C8H9NO2+ 1 151.0628 0.61 + 164.0707 C9H10NO2+ 1 164.0706 0.32 + 166.0864 C9H12NO2+ 1 166.0863 0.79 + 178.0866 C10H12NO2+ 1 178.0863 2.04 + 179.0941 C10H13NO2+ 1 179.0941 -0.1 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 91.0543 94809.8 36 + 106.0652 150366.2 58 + 107.073 155459 60 + 116.0496 95297.6 37 + 117.0573 104957.2 40 + 120.0811 15523.3 6 + 121.0886 15480.2 6 + 134.0601 2349935.5 916 + 135.068 27907.3 10 + 150.0551 666316 259 + 151.0629 2560769.5 999 + 164.0707 50348.2 19 + 166.0864 140508.8 54 + 178.0866 13750.3 5 + 179.0941 122858.7 47 +// diff --git a/UFZ/MSBNK-UFZ-WANA031001AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA031001AD6CPM.txt new file mode 100644 index 00000000000..b5e01bf382c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA031001AD6CPM.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA031001AD6CPM +RECORD_TITLE: Hexadecylpyridinium; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Hexadecylpyridinium +CH$NAME: Cetylpyridinium +CH$NAME: 1-hexadecylpyridin-1-ium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H38N +CH$EXACT_MASS: 304.299876636091 +CH$SMILES: CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1 +CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 +CH$LINK: CAS 140-72-7 +CH$LINK: CHEBI 32914 +CH$LINK: KEGG D07666 +CH$LINK: PUBCHEM CID:2683 +CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2582 +CH$LINK: COMPTOX DTXSID8047979 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.150 min +MS$FOCUSED_ION: BASE_PEAK 304.3004 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2999 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 120819440 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0009000000-0c90def0a0e0cf072bfd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 304.2997 C21H38N+ 1 304.2999 -0.69 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 304.2997 29752662 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA031003B085PM.txt b/UFZ/MSBNK-UFZ-WANA031003B085PM.txt new file mode 100644 index 00000000000..15b3748c4cd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA031003B085PM.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA031003B085PM +RECORD_TITLE: Hexadecylpyridinium; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Hexadecylpyridinium +CH$NAME: Cetylpyridinium +CH$NAME: 1-hexadecylpyridin-1-ium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H38N +CH$EXACT_MASS: 304.299876636091 +CH$SMILES: CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1 +CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 +CH$LINK: CAS 140-72-7 +CH$LINK: CHEBI 32914 +CH$LINK: KEGG D07666 +CH$LINK: PUBCHEM CID:2683 +CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2582 +CH$LINK: COMPTOX DTXSID8047979 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.150 min +MS$FOCUSED_ION: BASE_PEAK 304.3004 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2999 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 120819440 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0009000000-c0fef92bbf51ab6272da +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0539 C7H7+ 1 91.0542 -3.93 + 212.2374 C14H30N+ 1 212.2373 0.76 + 304.2996 C21H38N+ 1 304.2999 -0.79 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 91.0539 45844.9 1 + 212.2374 50869.9 1 + 304.2996 31285538 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA031005070APM.txt b/UFZ/MSBNK-UFZ-WANA031005070APM.txt new file mode 100644 index 00000000000..35c66d24089 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA031005070APM.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA031005070APM +RECORD_TITLE: Hexadecylpyridinium; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Hexadecylpyridinium +CH$NAME: Cetylpyridinium +CH$NAME: 1-hexadecylpyridin-1-ium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H38N +CH$EXACT_MASS: 304.299876636091 +CH$SMILES: CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1 +CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 +CH$LINK: CAS 140-72-7 +CH$LINK: CHEBI 32914 +CH$LINK: KEGG D07666 +CH$LINK: PUBCHEM CID:2683 +CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2582 +CH$LINK: COMPTOX DTXSID8047979 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.150 min +MS$FOCUSED_ION: BASE_PEAK 304.3004 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2999 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 120819440 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0009000000-309dabe8364914d965aa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0541 C7H7+ 1 91.0542 -1.42 + 212.2368 C14H30N+ 1 212.2373 -2.04 + 304.2997 C21H38N+ 1 304.2999 -0.59 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 91.0541 1252664.4 54 + 212.2368 2008914.8 87 + 304.2997 23005454 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0310213166PM.txt b/UFZ/MSBNK-UFZ-WANA0310213166PM.txt new file mode 100644 index 00000000000..3b16771e902 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0310213166PM.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA0310213166PM +RECORD_TITLE: Hexadecylpyridinium; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Hexadecylpyridinium +CH$NAME: Cetylpyridinium +CH$NAME: 1-hexadecylpyridin-1-ium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H38N +CH$EXACT_MASS: 304.299876636091 +CH$SMILES: CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1 +CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 +CH$LINK: CAS 140-72-7 +CH$LINK: CHEBI 32914 +CH$LINK: KEGG D07666 +CH$LINK: PUBCHEM CID:2683 +CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2582 +CH$LINK: COMPTOX DTXSID8047979 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.189 min +MS$FOCUSED_ION: BASE_PEAK 304.3003 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2999 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 57930064 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-11aacc79341c4038d32d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -2.97 + 58.0649 C3H8N+ 1 58.0651 -3.72 + 71.0853 C5H11+ 1 71.0855 -2.6 + 72.0808 C4H10N+ 1 72.0808 0.09 + 91.0542 C7H7+ 1 91.0542 0.07 + 212.2372 C14H30N+ 1 212.2373 -0.21 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 57.0697 98986.9 6 + 58.0649 3246736.8 228 + 71.0853 45665.5 3 + 72.0808 65163.9 4 + 91.0542 14204034 999 + 212.2372 1343707.5 94 +// diff --git a/UFZ/MSBNK-UFZ-WANA0310237762PM.txt b/UFZ/MSBNK-UFZ-WANA0310237762PM.txt new file mode 100644 index 00000000000..0ee5526fd46 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0310237762PM.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-UFZ-WANA0310237762PM +RECORD_TITLE: Hexadecylpyridinium; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Hexadecylpyridinium +CH$NAME: Cetylpyridinium +CH$NAME: 1-hexadecylpyridin-1-ium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H38N +CH$EXACT_MASS: 304.299876636091 +CH$SMILES: CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1 +CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 +CH$LINK: CAS 140-72-7 +CH$LINK: CHEBI 32914 +CH$LINK: KEGG D07666 +CH$LINK: PUBCHEM CID:2683 +CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2582 +CH$LINK: COMPTOX DTXSID8047979 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.189 min +MS$FOCUSED_ION: BASE_PEAK 304.3003 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2999 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 57930064 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-c43f6400b43da08a609d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -3.57 + 58.0649 C3H8N+ 1 58.0651 -3.79 + 65.0385 C5H5+ 1 65.0386 -1.72 + 69.0698 C5H9+ 1 69.0699 -1.39 + 71.0729 C4H9N+ 1 71.073 -0.95 + 71.0855 C5H11+ 1 71.0855 -0.67 + 72.0807 C4H10N+ 1 72.0808 -1.39 + 91.0542 C7H7+ 1 91.0542 -0.01 + 212.2371 C14H30N+ 1 212.2373 -0.85 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 57.0697 79369 10 + 58.0649 1574615.8 208 + 65.0385 26539.5 3 + 69.0698 13017.7 1 + 71.0729 20898.2 2 + 71.0855 28566.4 3 + 72.0807 45745.6 6 + 91.0542 7539261 999 + 212.2371 289245.1 38 +// diff --git a/UFZ/MSBNK-UFZ-WANA031025AF82PM.txt b/UFZ/MSBNK-UFZ-WANA031025AF82PM.txt new file mode 100644 index 00000000000..b358311ae2d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA031025AF82PM.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-UFZ-WANA031025AF82PM +RECORD_TITLE: Hexadecylpyridinium; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Hexadecylpyridinium +CH$NAME: Cetylpyridinium +CH$NAME: 1-hexadecylpyridin-1-ium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H38N +CH$EXACT_MASS: 304.299876636091 +CH$SMILES: CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1 +CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 +CH$LINK: CAS 140-72-7 +CH$LINK: CHEBI 32914 +CH$LINK: KEGG D07666 +CH$LINK: PUBCHEM CID:2683 +CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2582 +CH$LINK: COMPTOX DTXSID8047979 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.189 min +MS$FOCUSED_ION: BASE_PEAK 304.3003 +MS$FOCUSED_ION: PRECURSOR_M/Z 304.2999 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 57930064 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-83389c61fede6ab72e43 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -3.04 + 58.0649 C3H8N+ 1 58.0651 -3.39 + 65.0385 C5H5+ 1 65.0386 -1.6 + 69.0696 C5H9+ 1 69.0699 -3.38 + 71.0729 C4H9N+ 1 71.073 -0.73 + 71.0855 C5H11+ 1 71.0855 -0.45 + 72.0808 C4H10N+ 1 72.0808 -0.34 + 91.0543 C7H7+ 1 91.0542 0.41 + 212.237 C14H30N+ 1 212.2373 -1.14 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 57.0697 54896.2 11 + 58.0649 827234.8 176 + 65.0385 41443.7 8 + 69.0696 4768.5 1 + 71.0729 11022.6 2 + 71.0855 10530.3 2 + 72.0808 32121.1 6 + 91.0543 4684513 999 + 212.237 54073.8 11 +// diff --git a/UFZ/MSBNK-UFZ-WANA031201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA031201AD6CPH.txt new file mode 100644 index 00000000000..da346232873 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA031201AD6CPH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA031201AD6CPH +RECORD_TITLE: Lauryl diethanolamide; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lauryl diethanolamide +CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H33NO3 +CH$EXACT_MASS: 287.246043916 +CH$SMILES: CCCCCCCCCCCC(=O)N(CCO)CCO +CH$IUPAC: InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3 +CH$LINK: CAS 120-40-1 +CH$LINK: CHEBI 143726 +CH$LINK: PUBCHEM CID:8430 +CH$LINK: INCHIKEY AOMUHOFOVNGZAN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8123 +CH$LINK: COMPTOX DTXSID5025491 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.837 min +MS$FOCUSED_ION: BASE_PEAK 288.2537 +MS$FOCUSED_ION: PRECURSOR_M/Z 288.2533 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36984632 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0090000000-792847f5cb27e22032e8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0755 C4H10NO+ 1 88.0757 -2.72 + 106.086 C4H12NO2+ 1 106.0863 -1.96 + 227.2 C14H27O2+ 1 227.2006 -2.33 + 270.2426 C16H32NO2+ 1 270.2428 -0.54 + 288.2527 C16H34NO3+ 1 288.2533 -2.02 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 88.0755 39166.4 8 + 106.086 399986.4 82 + 227.2 11155.5 2 + 270.2426 14482.7 2 + 288.2527 4826274.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA031203B085PH.txt b/UFZ/MSBNK-UFZ-WANA031203B085PH.txt new file mode 100644 index 00000000000..6a8c617e3f8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA031203B085PH.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-UFZ-WANA031203B085PH +RECORD_TITLE: Lauryl diethanolamide; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lauryl diethanolamide +CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H33NO3 +CH$EXACT_MASS: 287.246043916 +CH$SMILES: CCCCCCCCCCCC(=O)N(CCO)CCO +CH$IUPAC: InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3 +CH$LINK: CAS 120-40-1 +CH$LINK: CHEBI 143726 +CH$LINK: PUBCHEM CID:8430 +CH$LINK: INCHIKEY AOMUHOFOVNGZAN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8123 +CH$LINK: COMPTOX DTXSID5025491 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.837 min +MS$FOCUSED_ION: BASE_PEAK 288.2537 +MS$FOCUSED_ION: PRECURSOR_M/Z 288.2533 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36984632 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052r-1590000000-b0573e72e0ec17f5a737 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0648 C4H8N+ 1 70.0651 -4.54 + 88.0755 C4H10NO+ 1 88.0757 -2.03 + 106.0861 C4H12NO2+ 1 106.0863 -1.6 + 227.2003 C14H27O2+ 1 227.2006 -1.26 + 270.2425 C16H32NO2+ 1 270.2428 -0.76 + 288.2528 C16H34NO3+ 1 288.2533 -1.71 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 70.0648 36971.8 10 + 88.0755 626534.1 176 + 106.0861 2190403.5 617 + 227.2003 283981.4 80 + 270.2425 60507.7 17 + 288.2528 3541329.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA031205070APH.txt b/UFZ/MSBNK-UFZ-WANA031205070APH.txt new file mode 100644 index 00000000000..d41bba9969e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA031205070APH.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-UFZ-WANA031205070APH +RECORD_TITLE: Lauryl diethanolamide; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lauryl diethanolamide +CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H33NO3 +CH$EXACT_MASS: 287.246043916 +CH$SMILES: CCCCCCCCCCCC(=O)N(CCO)CCO +CH$IUPAC: InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3 +CH$LINK: CAS 120-40-1 +CH$LINK: CHEBI 143726 +CH$LINK: PUBCHEM CID:8430 +CH$LINK: INCHIKEY AOMUHOFOVNGZAN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8123 +CH$LINK: COMPTOX DTXSID5025491 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.837 min +MS$FOCUSED_ION: BASE_PEAK 288.2537 +MS$FOCUSED_ION: PRECURSOR_M/Z 288.2533 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36984632 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4r-6950000000-685fea1f0d56e396f135 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0649 C4H8N+ 1 70.0651 -3.89 + 88.0755 C4H10NO+ 1 88.0757 -1.77 + 106.0861 C4H12NO2+ 1 106.0863 -1.31 + 227.2004 C14H27O2+ 1 227.2006 -0.79 + 270.2424 C16H32NO2+ 1 270.2428 -1.33 + 288.253 C16H34NO3+ 1 288.2533 -1.18 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 70.0649 111160.7 39 + 88.0755 1831762.4 642 + 106.0861 2846184.5 999 + 227.2004 868223.2 304 + 270.2424 87620.8 30 + 288.253 769503.9 270 +// diff --git a/UFZ/MSBNK-UFZ-WANA031211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA031211C9CFPH.txt new file mode 100644 index 00000000000..6c32d9e6fb2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA031211C9CFPH.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-UFZ-WANA031211C9CFPH +RECORD_TITLE: Lauryl diethanolamide; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lauryl diethanolamide +CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H33NO3 +CH$EXACT_MASS: 287.246043916 +CH$SMILES: CCCCCCCCCCCC(=O)N(CCO)CCO +CH$IUPAC: InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3 +CH$LINK: CAS 120-40-1 +CH$LINK: CHEBI 143726 +CH$LINK: PUBCHEM CID:8430 +CH$LINK: INCHIKEY AOMUHOFOVNGZAN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8123 +CH$LINK: COMPTOX DTXSID5025491 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.827 min +MS$FOCUSED_ION: BASE_PEAK 288.2538 +MS$FOCUSED_ION: PRECURSOR_M/Z 288.2533 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 29690576 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4r-8930000000-81b56f75234fa0a8c798 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -3.73 + 69.0697 C5H9+ 1 69.0699 -3.28 + 70.0649 C4H8N+ 1 70.0651 -3.58 + 71.0853 C5H11+ 1 71.0855 -3.3 + 81.0697 C6H9+ 1 81.0699 -2.34 + 83.0854 C6H11+ 1 83.0855 -1.15 + 85.1011 C6H13+ 1 85.1012 -1.28 + 88.0755 C4H10NO+ 1 88.0757 -1.79 + 95.0854 C7H11+ 1 95.0855 -1.38 + 97.101 C7H13+ 1 97.1012 -1.46 + 106.0861 C4H12NO2+ 1 106.0863 -1.66 + 109.101 C8H13+ 1 109.1012 -2.04 + 123.1167 C9H15+ 1 123.1168 -1.2 + 135.0224 C11H3+ 1 135.0229 -4.06 + 165.1637 C12H21+ 1 165.1638 -0.23 + 227.2003 C14H27O2+ 1 227.2006 -1.28 + 270.2425 C16H32NO2+ 1 270.2428 -1.01 + 288.253 C16H34NO3+ 1 288.2533 -1.15 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 67.054 17048.9 5 + 69.0697 4025.4 1 + 70.0649 243826.3 78 + 71.0853 36792.4 11 + 81.0697 19224.4 6 + 83.0854 18179.7 5 + 85.1011 32735 10 + 88.0755 2451535 793 + 95.0854 87442.9 28 + 97.101 9926.6 3 + 106.0861 3087979.5 999 + 109.101 42535.1 13 + 123.1167 9278.3 3 + 135.0224 10860.6 3 + 165.1637 4279.3 1 + 227.2003 1200386.1 388 + 270.2425 105825 34 + 288.253 58402.1 18 +// diff --git a/UFZ/MSBNK-UFZ-WANA031213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA031213D9F1PH.txt new file mode 100644 index 00000000000..014a819aa43 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA031213D9F1PH.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-UFZ-WANA031213D9F1PH +RECORD_TITLE: Lauryl diethanolamide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lauryl diethanolamide +CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H33NO3 +CH$EXACT_MASS: 287.246043916 +CH$SMILES: CCCCCCCCCCCC(=O)N(CCO)CCO +CH$IUPAC: InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3 +CH$LINK: CAS 120-40-1 +CH$LINK: CHEBI 143726 +CH$LINK: PUBCHEM CID:8430 +CH$LINK: INCHIKEY AOMUHOFOVNGZAN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8123 +CH$LINK: COMPTOX DTXSID5025491 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.827 min +MS$FOCUSED_ION: BASE_PEAK 288.2538 +MS$FOCUSED_ION: PRECURSOR_M/Z 288.2533 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 29690576 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4r-9830000000-c7c54eb89a520b422a2e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -3.5 + 69.0696 C5H9+ 1 69.0699 -4.28 + 70.0649 C4H8N+ 1 70.0651 -3.14 + 71.0853 C5H11+ 1 71.0855 -3.3 + 73.0283 C3H5O2+ 1 73.0284 -1.53 + 81.0697 C6H9+ 1 81.0699 -1.59 + 83.0854 C6H11+ 1 83.0855 -1.52 + 85.101 C6H13+ 1 85.1012 -1.82 + 88.0755 C4H10NO+ 1 88.0757 -1.62 + 95.0854 C7H11+ 1 95.0855 -1.22 + 97.1011 C7H13+ 1 97.1012 -0.36 + 106.0861 C4H12NO2+ 1 106.0863 -1.45 + 109.101 C8H13+ 1 109.1012 -1.27 + 123.1166 C9H15+ 1 123.1168 -1.51 + 135.0224 C11H3+ 1 135.0229 -3.72 + 165.1634 C12H21+ 1 165.1638 -2.35 + 226.2165 C14H28NO+ 1 226.2165 0.03 + 227.2004 C14H27O2+ 1 227.2006 -0.88 + 270.2425 C16H32NO2+ 1 270.2428 -0.9 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 67.054 39606.3 12 + 69.0696 8738.1 2 + 70.0649 466313 143 + 71.0853 124467.6 38 + 73.0283 7941.4 2 + 81.0697 49780.2 15 + 83.0854 35125.3 10 + 85.101 79901.6 24 + 88.0755 2485209.5 762 + 95.0854 134693.8 41 + 97.1011 20926.3 6 + 106.0861 3255699 999 + 109.101 67458.1 20 + 123.1166 14386.6 4 + 135.0224 9525.1 2 + 165.1634 6491.1 1 + 226.2165 11058.1 3 + 227.2004 1036756.9 318 + 270.2425 148980.1 45 +// diff --git a/UFZ/MSBNK-UFZ-WANA0312155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0312155BE0PH.txt new file mode 100644 index 00000000000..96e77c9f766 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0312155BE0PH.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-UFZ-WANA0312155BE0PH +RECORD_TITLE: Lauryl diethanolamide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lauryl diethanolamide +CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H33NO3 +CH$EXACT_MASS: 287.246043916 +CH$SMILES: CCCCCCCCCCCC(=O)N(CCO)CCO +CH$IUPAC: InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3 +CH$LINK: CAS 120-40-1 +CH$LINK: CHEBI 143726 +CH$LINK: PUBCHEM CID:8430 +CH$LINK: INCHIKEY AOMUHOFOVNGZAN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8123 +CH$LINK: COMPTOX DTXSID5025491 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.827 min +MS$FOCUSED_ION: BASE_PEAK 288.2538 +MS$FOCUSED_ION: PRECURSOR_M/Z 288.2533 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 29690576 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4r-9710000000-1720bc1e78c2810bed05 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -3.61 + 69.0696 C5H9+ 1 69.0699 -3.5 + 70.0649 C4H8N+ 1 70.0651 -3.25 + 71.0853 C5H11+ 1 71.0855 -3.41 + 73.0281 C3H5O2+ 1 73.0284 -3.73 + 81.0698 C6H9+ 1 81.0699 -1.49 + 83.0854 C6H11+ 1 83.0855 -1.06 + 85.1011 C6H13+ 1 85.1012 -1.46 + 88.0755 C4H10NO+ 1 88.0757 -1.62 + 95.0854 C7H11+ 1 95.0855 -1.3 + 97.1011 C7H13+ 1 97.1012 -0.52 + 106.0861 C4H12NO2+ 1 106.0863 -1.52 + 109.101 C8H13+ 1 109.1012 -1.83 + 123.1166 C9H15+ 1 123.1168 -1.76 + 135.0223 C11H3+ 1 135.0229 -4.4 + 226.2162 C14H28NO+ 1 226.2165 -1.59 + 227.2003 C14H27O2+ 1 227.2006 -1.08 + 270.2424 C16H32NO2+ 1 270.2428 -1.35 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 67.054 49831.3 18 + 69.0696 18904.6 6 + 70.0649 702476.1 258 + 71.0853 197460.3 72 + 73.0281 13650.2 5 + 81.0698 66022.4 24 + 83.0854 34582.3 12 + 85.1011 77330.3 28 + 88.0755 2231624.2 822 + 95.0854 179762.5 66 + 97.1011 21998.7 8 + 106.0861 2711946 999 + 109.101 75874.4 27 + 123.1166 11672 4 + 135.0223 12647.6 4 + 226.2162 33859 12 + 227.2003 476734.3 175 + 270.2424 107701.7 39 +// diff --git a/UFZ/MSBNK-UFZ-WANA0312213166PH.txt b/UFZ/MSBNK-UFZ-WANA0312213166PH.txt new file mode 100644 index 00000000000..66d0f70847b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0312213166PH.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-UFZ-WANA0312213166PH +RECORD_TITLE: Lauryl diethanolamide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lauryl diethanolamide +CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H33NO3 +CH$EXACT_MASS: 287.246043916 +CH$SMILES: CCCCCCCCCCCC(=O)N(CCO)CCO +CH$IUPAC: InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3 +CH$LINK: CAS 120-40-1 +CH$LINK: CHEBI 143726 +CH$LINK: PUBCHEM CID:8430 +CH$LINK: INCHIKEY AOMUHOFOVNGZAN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8123 +CH$LINK: COMPTOX DTXSID5025491 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.955 min +MS$FOCUSED_ION: BASE_PEAK 288.2538 +MS$FOCUSED_ION: PRECURSOR_M/Z 288.2533 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4500156.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4r-9400000000-2457f30ada17189a2743 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -2.09 + 57.0698 C4H9+ 1 57.0699 -1.8 + 67.0542 C5H7+ 1 67.0542 -0.2 + 69.0698 C5H9+ 1 69.0699 -1.08 + 70.0652 C4H8N+ 1 70.0651 0.55 + 71.0856 C5H11+ 1 71.0855 0.66 + 81.07 C6H9+ 1 81.0699 1.47 + 88.0759 C4H10NO+ 1 88.0757 1.93 + 95.0858 C7H11+ 1 95.0855 2.47 + 106.0865 C4H12NO2+ 1 106.0863 2.21 + 109.1015 C8H13+ 1 109.1012 3.06 + 227.2011 C14H27O2+ 1 227.2006 2.32 + 270.2433 C16H32NO2+ 1 270.2428 2.11 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 55.0541 6202 29 + 57.0698 51933.2 247 + 67.0542 7822.7 37 + 69.0698 1876.1 8 + 70.0652 104067.5 496 + 71.0856 19638.6 93 + 81.07 6739.5 32 + 88.0759 209447.3 999 + 95.0858 17068.2 81 + 106.0865 205729.4 981 + 109.1015 5464.6 26 + 227.2011 11964.4 57 + 270.2433 4840.8 23 +// diff --git a/UFZ/MSBNK-UFZ-WANA0312237762PH.txt b/UFZ/MSBNK-UFZ-WANA0312237762PH.txt new file mode 100644 index 00000000000..20204bafaa3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0312237762PH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA0312237762PH +RECORD_TITLE: Lauryl diethanolamide; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lauryl diethanolamide +CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H33NO3 +CH$EXACT_MASS: 287.246043916 +CH$SMILES: CCCCCCCCCCCC(=O)N(CCO)CCO +CH$IUPAC: InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3 +CH$LINK: CAS 120-40-1 +CH$LINK: CHEBI 143726 +CH$LINK: PUBCHEM CID:8430 +CH$LINK: INCHIKEY AOMUHOFOVNGZAN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8123 +CH$LINK: COMPTOX DTXSID5025491 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.955 min +MS$FOCUSED_ION: BASE_PEAK 288.2538 +MS$FOCUSED_ION: PRECURSOR_M/Z 288.2533 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4500156.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0abi-9200000000-3eb88eb3525fbfa520c2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.57 + 57.0698 C4H9+ 1 57.0699 -0.99 + 67.0543 C5H7+ 1 67.0542 0.94 + 69.0699 C5H9+ 1 69.0699 -0.3 + 70.0652 C4H8N+ 1 70.0651 1.42 + 71.0856 C5H11+ 1 71.0855 1.09 + 81.07 C6H9+ 1 81.0699 1.85 + 88.0759 C4H10NO+ 1 88.0757 2.8 + 95.0858 C7H11+ 1 95.0855 2.87 + 106.0866 C4H12NO2+ 1 106.0863 2.93 + 109.1013 C8H13+ 1 109.1012 1.17 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 55.0542 3533.5 35 + 57.0698 34508.2 344 + 67.0543 4876.9 48 + 69.0699 1311.2 13 + 70.0652 73014.9 728 + 71.0856 8626.8 86 + 81.07 5192.3 51 + 88.0759 100078 999 + 95.0858 7181.6 71 + 106.0866 72646.2 725 + 109.1013 1320.8 13 +// diff --git a/UFZ/MSBNK-UFZ-WANA031225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA031225AF82PH.txt new file mode 100644 index 00000000000..9afd7b6a9a8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA031225AF82PH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA031225AF82PH +RECORD_TITLE: Lauryl diethanolamide; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lauryl diethanolamide +CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H33NO3 +CH$EXACT_MASS: 287.246043916 +CH$SMILES: CCCCCCCCCCCC(=O)N(CCO)CCO +CH$IUPAC: InChI=1S/C16H33NO3/c1-2-3-4-5-6-7-8-9-10-11-16(20)17(12-14-18)13-15-19/h18-19H,2-15H2,1H3 +CH$LINK: CAS 120-40-1 +CH$LINK: CHEBI 143726 +CH$LINK: PUBCHEM CID:8430 +CH$LINK: INCHIKEY AOMUHOFOVNGZAN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8123 +CH$LINK: COMPTOX DTXSID5025491 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.955 min +MS$FOCUSED_ION: BASE_PEAK 288.2538 +MS$FOCUSED_ION: PRECURSOR_M/Z 288.2533 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4500156.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05g0-9100000000-98b1f174d7e307133868 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0543 C4H7+ 1 55.0542 0.54 + 57.0698 C4H9+ 1 57.0699 -1.19 + 67.0543 C5H7+ 1 67.0542 1.06 + 70.0652 C4H8N+ 1 70.0651 1.21 + 71.0856 C5H11+ 1 71.0855 1.3 + 81.07 C6H9+ 1 81.0699 1.94 + 88.0759 C4H10NO+ 1 88.0757 2.8 + 95.0857 C7H11+ 1 95.0855 1.91 + 106.0866 C4H12NO2+ 1 106.0863 2.86 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 55.0543 2530.4 47 + 57.0698 24579.7 464 + 67.0543 4574.6 86 + 70.0652 52815.1 999 + 71.0856 4661.6 88 + 81.07 3365.6 63 + 88.0759 49101.1 928 + 95.0857 3306.4 62 + 106.0866 25831.1 488 +// diff --git a/UFZ/MSBNK-UFZ-WANA031401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA031401AD6CPH.txt new file mode 100644 index 00000000000..43c246cbb65 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA031401AD6CPH.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-UFZ-WANA031401AD6CPH +RECORD_TITLE: Prednisolone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prednisolone +CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.193673996 +CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO +CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 50-24-8 +CH$LINK: CHEBI 8378 +CH$LINK: KEGG D00472 +CH$LINK: LIPIDMAPS LMST02030179 +CH$LINK: PUBCHEM CID:5755 +CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N +CH$LINK: CHEMSPIDER 5552 +CH$LINK: COMPTOX DTXSID9021184 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.807 min +MS$FOCUSED_ION: BASE_PEAK 361.2009 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7776188 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03dl-0009000000-1c3073e5384f4a34cc89 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.0806 C10H11O+ 1 147.0804 1.26 + 307.1704 C21H23O2+ 1 307.1693 3.83 + 325.1803 C21H25O3+ 1 325.1798 1.61 + 343.1908 C21H27O4+ 1 343.1904 1.25 + 361.2009 C21H29O5+ 1 361.201 -0.25 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 147.0806 1218.9 141 + 307.1704 1894.9 219 + 325.1803 3881.7 450 + 343.1908 6956.9 807 + 361.2009 8612 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA031403B085PH.txt b/UFZ/MSBNK-UFZ-WANA031403B085PH.txt new file mode 100644 index 00000000000..7c66370428b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA031403B085PH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA031403B085PH +RECORD_TITLE: Prednisolone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prednisolone +CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.193673996 +CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO +CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 50-24-8 +CH$LINK: CHEBI 8378 +CH$LINK: KEGG D00472 +CH$LINK: LIPIDMAPS LMST02030179 +CH$LINK: PUBCHEM CID:5755 +CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N +CH$LINK: CHEMSPIDER 5552 +CH$LINK: COMPTOX DTXSID9021184 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.807 min +MS$FOCUSED_ION: BASE_PEAK 361.2009 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7776188 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-06tg-0209000000-7a54a812d385b089c8fb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.0805 C10H11O+ 1 147.0804 0.12 + 279.174 C20H23O+ 1 279.1743 -1.26 + 307.1692 C21H23O2+ 1 307.1693 -0.14 + 325.1797 C21H25O3+ 1 325.1798 -0.36 + 343.19 C21H27O4+ 1 343.1904 -1.24 + 361.2003 C21H29O5+ 1 361.201 -1.94 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 147.0805 2991.4 717 + 279.174 1085.5 260 + 307.1692 2566.7 616 + 325.1797 2156.6 517 + 343.19 4162.4 999 + 361.2003 3569.6 856 +// diff --git a/UFZ/MSBNK-UFZ-WANA031405070APH.txt b/UFZ/MSBNK-UFZ-WANA031405070APH.txt new file mode 100644 index 00000000000..0d28812f70f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA031405070APH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA031405070APH +RECORD_TITLE: Prednisolone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prednisolone +CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.193673996 +CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO +CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 50-24-8 +CH$LINK: CHEBI 8378 +CH$LINK: KEGG D00472 +CH$LINK: LIPIDMAPS LMST02030179 +CH$LINK: PUBCHEM CID:5755 +CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N +CH$LINK: CHEMSPIDER 5552 +CH$LINK: COMPTOX DTXSID9021184 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.807 min +MS$FOCUSED_ION: BASE_PEAK 361.2009 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7776188 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0007-0609000000-2d089d08dd8191150f2b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.0805 C10H11O+ 1 147.0804 0.43 + 343.1912 C21H27O4+ 1 343.1904 2.23 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 147.0805 2040.6 747 + 343.1912 2727.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA031411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA031411C9CFPH.txt new file mode 100644 index 00000000000..1dddc061015 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA031411C9CFPH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA031411C9CFPH +RECORD_TITLE: Prednisolone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prednisolone +CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.193673996 +CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO +CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 50-24-8 +CH$LINK: CHEBI 8378 +CH$LINK: KEGG D00472 +CH$LINK: LIPIDMAPS LMST02030179 +CH$LINK: PUBCHEM CID:5755 +CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N +CH$LINK: CHEMSPIDER 5552 +CH$LINK: COMPTOX DTXSID9021184 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.727 min +MS$FOCUSED_ION: BASE_PEAK 361.2011 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10902699 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-006t-0900000000-228289712f874167611a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.0807 C10H11O+ 1 147.0804 1.89 + 171.0805 C12H11O+ 1 171.0804 0.54 + 173.0967 C12H13O+ 1 173.0961 3.28 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 147.0807 5773.3 999 + 171.0805 2493.4 431 + 173.0967 2246.4 388 +// diff --git a/UFZ/MSBNK-UFZ-WANA031413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA031413D9F1PH.txt new file mode 100644 index 00000000000..377c2eab088 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA031413D9F1PH.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UFZ-WANA031413D9F1PH +RECORD_TITLE: Prednisolone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prednisolone +CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.193673996 +CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO +CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 50-24-8 +CH$LINK: CHEBI 8378 +CH$LINK: KEGG D00472 +CH$LINK: LIPIDMAPS LMST02030179 +CH$LINK: PUBCHEM CID:5755 +CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N +CH$LINK: CHEMSPIDER 5552 +CH$LINK: COMPTOX DTXSID9021184 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.727 min +MS$FOCUSED_ION: BASE_PEAK 361.2011 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10902699 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-0910000000-bb4370cdee71da6dd755 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0649 C8H9O+ 1 121.0648 0.56 + 135.0803 C9H11O+ 1 135.0804 -0.82 + 147.0806 C10H11O+ 1 147.0804 1.27 + 171.0804 C12H11O+ 1 171.0804 -0.17 + 173.0963 C12H13O+ 1 173.0961 0.99 + 211.1113 C15H15O+ 1 211.1117 -1.87 + 223.112 C16H15O+ 1 223.1117 1.35 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 121.0649 4909.9 433 + 135.0803 1122.7 99 + 147.0806 11320.3 999 + 171.0804 6751.6 595 + 173.0963 6614.1 583 + 211.1113 1713.8 151 + 223.112 2563.7 226 +// diff --git a/UFZ/MSBNK-UFZ-WANA0314155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0314155BE0PH.txt new file mode 100644 index 00000000000..91dd964123f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0314155BE0PH.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UFZ-WANA0314155BE0PH +RECORD_TITLE: Prednisolone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prednisolone +CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.193673996 +CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO +CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 50-24-8 +CH$LINK: CHEBI 8378 +CH$LINK: KEGG D00472 +CH$LINK: LIPIDMAPS LMST02030179 +CH$LINK: PUBCHEM CID:5755 +CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N +CH$LINK: CHEMSPIDER 5552 +CH$LINK: COMPTOX DTXSID9021184 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.727 min +MS$FOCUSED_ION: BASE_PEAK 361.2011 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10902699 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-0900000000-4e4209d1521494d2a52a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0651 C8H9O+ 1 121.0648 2.26 + 135.0808 C9H11O+ 1 135.0804 2.91 + 147.0807 C10H11O+ 1 147.0804 1.79 + 171.0807 C12H11O+ 1 171.0804 1.44 + 173.0966 C12H13O+ 1 173.0961 2.93 + 211.1118 C15H15O+ 1 211.1117 0.08 + 223.1113 C16H15O+ 1 223.1117 -1.8 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 121.0651 6556.1 478 + 135.0808 1692.5 123 + 147.0807 13682.7 999 + 171.0807 5951.6 434 + 173.0966 5395.8 393 + 211.1118 1331.2 97 + 223.1113 1460.4 106 +// diff --git a/UFZ/MSBNK-UFZ-WANA0314213166PH.txt b/UFZ/MSBNK-UFZ-WANA0314213166PH.txt new file mode 100644 index 00000000000..9db504fd7eb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0314213166PH.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-UFZ-WANA0314213166PH +RECORD_TITLE: Prednisolone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prednisolone +CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.193673996 +CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO +CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 50-24-8 +CH$LINK: CHEBI 8378 +CH$LINK: KEGG D00472 +CH$LINK: LIPIDMAPS LMST02030179 +CH$LINK: PUBCHEM CID:5755 +CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N +CH$LINK: CHEMSPIDER 5552 +CH$LINK: COMPTOX DTXSID9021184 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.825 min +MS$FOCUSED_ION: BASE_PEAK 361.201 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5405778 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-0900000000-83f07d77378bde1716cb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0649 C6H9O+ 1 97.0648 1.63 + 121.0649 C8H9O+ 1 121.0648 0.69 + 147.0806 C10H11O+ 1 147.0804 1.39 + 171.0803 C12H11O+ 1 171.0804 -0.63 + 223.112 C16H15O+ 1 223.1117 1.27 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 97.0649 1625.2 188 + 121.0649 6831.6 791 + 147.0806 8625.9 999 + 171.0803 5389.6 624 + 223.112 1854.9 214 +// diff --git a/UFZ/MSBNK-UFZ-WANA0314237762PH.txt b/UFZ/MSBNK-UFZ-WANA0314237762PH.txt new file mode 100644 index 00000000000..0db4a84daf3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0314237762PH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA0314237762PH +RECORD_TITLE: Prednisolone; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prednisolone +CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.193673996 +CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO +CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 50-24-8 +CH$LINK: CHEBI 8378 +CH$LINK: KEGG D00472 +CH$LINK: LIPIDMAPS LMST02030179 +CH$LINK: PUBCHEM CID:5755 +CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N +CH$LINK: CHEMSPIDER 5552 +CH$LINK: COMPTOX DTXSID9021184 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.825 min +MS$FOCUSED_ION: BASE_PEAK 361.201 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5405778 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-1900000000-6513961172e1ec605a53 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0652 C6H9O+ 1 97.0648 4.69 + 121.0651 C8H9O+ 1 121.0648 2.14 + 147.0808 C10H11O+ 1 147.0804 2.43 + 171.081 C12H11O+ 1 171.0804 3.21 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 97.0652 1503.2 536 + 121.0651 2799.7 999 + 147.0808 2379.5 849 + 171.081 2795 997 +// diff --git a/UFZ/MSBNK-UFZ-WANA031425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA031425AF82PH.txt new file mode 100644 index 00000000000..4169bcd502d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA031425AF82PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA031425AF82PH +RECORD_TITLE: Prednisolone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prednisolone +CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.193673996 +CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO +CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-16,18,22,24,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 50-24-8 +CH$LINK: CHEBI 8378 +CH$LINK: KEGG D00472 +CH$LINK: LIPIDMAPS LMST02030179 +CH$LINK: PUBCHEM CID:5755 +CH$LINK: INCHIKEY OIGNJSKKLXVSLS-VWUMJDOOSA-N +CH$LINK: CHEMSPIDER 5552 +CH$LINK: COMPTOX DTXSID9021184 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.825 min +MS$FOCUSED_ION: BASE_PEAK 361.201 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5405778 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-ecd5501bb56e223bb72d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.065 C8H9O+ 1 121.0648 1.57 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 121.065 2204 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA032001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA032001AD6CPH.txt new file mode 100644 index 00000000000..719d026be7e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA032001AD6CPH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA032001AD6CPH +RECORD_TITLE: Thiacloprid; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Thiacloprid +CH$NAME: CID 6011129 +CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H9ClN4S +CH$EXACT_MASS: 252.023644968 +CH$SMILES: ClC1=CC=C(CN2CCS\C2=N\C#N)C=N1 +CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10+ +CH$LINK: CAS 111988-49-9 +CH$LINK: PUBCHEM CID:6011129 +CH$LINK: INCHIKEY HOKKPVIRMVDYPB-GXDHUFHOSA-N +CH$LINK: CHEMSPIDER 10619142 +CH$LINK: COMPTOX DTXSID7034961 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.735 min +MS$FOCUSED_ION: BASE_PEAK 253.0316 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13230470 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-b1efa1790f6b280aeceb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 126.0104 C6H5ClN+ 1 126.0105 -0.5 + 186.0144 C8H9ClNS+ 1 186.0139 2.82 + 226.0208 C9H9ClN3S+ 1 226.02 3.23 + 253.0308 C10H10ClN4S+ 1 253.0309 -0.66 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 126.0104 11105.1 5 + 186.0144 3899.9 1 + 226.0208 3056.4 1 + 253.0308 2154789.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA032003B085PH.txt b/UFZ/MSBNK-UFZ-WANA032003B085PH.txt new file mode 100644 index 00000000000..221683b4427 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA032003B085PH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA032003B085PH +RECORD_TITLE: Thiacloprid; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Thiacloprid +CH$NAME: CID 6011129 +CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H9ClN4S +CH$EXACT_MASS: 252.023644968 +CH$SMILES: ClC1=CC=C(CN2CCS\C2=N\C#N)C=N1 +CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10+ +CH$LINK: CAS 111988-49-9 +CH$LINK: PUBCHEM CID:6011129 +CH$LINK: INCHIKEY HOKKPVIRMVDYPB-GXDHUFHOSA-N +CH$LINK: CHEMSPIDER 10619142 +CH$LINK: COMPTOX DTXSID7034961 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.735 min +MS$FOCUSED_ION: BASE_PEAK 253.0316 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13230470 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0190000000-008531193ee923c0c9dd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 126.0104 C6H5ClN+ 1 126.0105 -0.5 + 186.0137 C8H9ClNS+ 1 186.0139 -1.12 + 211.009 C9H8ClN2S+ 1 211.0091 -0.75 + 217.0537 C10H9N4S+ 1 217.0542 -2.32 + 226.0202 C9H9ClN3S+ 1 226.02 1 + 236.0035 C10H7ClN3S+ 1 236.0044 -3.71 + 253.0308 C10H10ClN4S+ 1 253.0309 -0.54 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 126.0104 182019.7 116 + 186.0137 29943.7 19 + 211.009 7067.1 4 + 217.0537 5391.7 3 + 226.0202 8475.6 5 + 236.0035 2480.8 1 + 253.0308 1557214.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA032005070APH.txt b/UFZ/MSBNK-UFZ-WANA032005070APH.txt new file mode 100644 index 00000000000..b96e3d6c5c4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA032005070APH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA032005070APH +RECORD_TITLE: Thiacloprid; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Thiacloprid +CH$NAME: CID 6011129 +CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H9ClN4S +CH$EXACT_MASS: 252.023644968 +CH$SMILES: ClC1=CC=C(CN2CCS\C2=N\C#N)C=N1 +CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10+ +CH$LINK: CAS 111988-49-9 +CH$LINK: PUBCHEM CID:6011129 +CH$LINK: INCHIKEY HOKKPVIRMVDYPB-GXDHUFHOSA-N +CH$LINK: CHEMSPIDER 10619142 +CH$LINK: COMPTOX DTXSID7034961 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.735 min +MS$FOCUSED_ION: BASE_PEAK 253.0316 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13230470 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0fb9-0980000000-47d074cfe3dfe210160b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 90.0338 C6H4N+ 1 90.0338 -0.1 + 126.0107 C6H5ClN+ 1 126.0105 1.32 + 151.0058 C7H4ClN2+ 1 151.0058 0.59 + 186.0141 C8H9ClNS+ 1 186.0139 1.18 + 193.0278 C8H6ClN4+ 1 193.0276 1.47 + 194.0478 C9H9ClN3+ 1 194.048 -0.75 + 211.0094 C9H8ClN2S+ 1 211.0091 1.5 + 217.0545 C10H9N4S+ 1 217.0542 1.27 + 226.0201 C9H9ClN3S+ 1 226.02 0.4 + 236.0044 C10H7ClN3S+ 1 236.0044 -0.09 + 253.0312 C10H10ClN4S+ 1 253.0309 0.96 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 90.0338 1470.1 2 + 126.0107 587681.1 999 + 151.0058 3566.5 6 + 186.0141 51481.1 87 + 193.0278 1738.2 2 + 194.0478 1782.4 3 + 211.0094 5895.4 10 + 217.0545 8135.6 13 + 226.0201 9865.8 16 + 236.0044 3429.7 5 + 253.0312 573698.1 975 +// diff --git a/UFZ/MSBNK-UFZ-WANA032011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA032011C9CFPH.txt new file mode 100644 index 00000000000..f5003167dc8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA032011C9CFPH.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-UFZ-WANA032011C9CFPH +RECORD_TITLE: Thiacloprid; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Thiacloprid +CH$NAME: CID 6011129 +CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H9ClN4S +CH$EXACT_MASS: 252.023644968 +CH$SMILES: ClC1=CC=C(CN2CCS\C2=N\C#N)C=N1 +CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10+ +CH$LINK: CAS 111988-49-9 +CH$LINK: PUBCHEM CID:6011129 +CH$LINK: INCHIKEY HOKKPVIRMVDYPB-GXDHUFHOSA-N +CH$LINK: CHEMSPIDER 10619142 +CH$LINK: COMPTOX DTXSID7034961 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.700 min +MS$FOCUSED_ION: BASE_PEAK 253.0319 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17790824 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0910000000-711f1c1fdbaf1e2d9c7e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 90.0338 C6H4N+ 1 90.0338 -0.27 + 98.9996 C5H4Cl+ 1 98.9996 0.22 + 126.0105 C6H5ClN+ 1 126.0105 -0.34 + 128.0257 C6H7ClN+ 1 128.0262 -3.37 + 151.0058 C7H4ClN2+ 1 151.0058 0.23 + 186.0139 C8H9ClNS+ 1 186.0139 -0.13 + 190.0436 C9H8N3S+ 1 190.0433 1.12 + 193.0281 C8H6ClN4+ 1 193.0276 2.77 + 211.0092 C9H8ClN2S+ 1 211.0091 0.17 + 217.0543 C10H9N4S+ 1 217.0542 0.43 + 226.0201 C9H9ClN3S+ 1 226.02 0.43 + 236.004 C10H7ClN3S+ 1 236.0044 -1.78 + 253.031 C10H10ClN4S+ 1 253.0309 0.23 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 90.0338 16276.2 3 + 98.9996 4855.3 1 + 126.0105 4084196.8 999 + 128.0257 7607 1 + 151.0058 24746.5 6 + 186.0139 163763.2 40 + 190.0436 4435.7 1 + 193.0281 7343.2 1 + 211.0092 32039.3 7 + 217.0543 30173.5 7 + 226.0201 31908.2 7 + 236.004 15108.2 3 + 253.031 742293.1 181 +// diff --git a/UFZ/MSBNK-UFZ-WANA032013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA032013D9F1PH.txt new file mode 100644 index 00000000000..9fc8e3c1283 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA032013D9F1PH.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-UFZ-WANA032013D9F1PH +RECORD_TITLE: Thiacloprid; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Thiacloprid +CH$NAME: CID 6011129 +CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H9ClN4S +CH$EXACT_MASS: 252.023644968 +CH$SMILES: ClC1=CC=C(CN2CCS\C2=N\C#N)C=N1 +CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10+ +CH$LINK: CAS 111988-49-9 +CH$LINK: PUBCHEM CID:6011129 +CH$LINK: INCHIKEY HOKKPVIRMVDYPB-GXDHUFHOSA-N +CH$LINK: CHEMSPIDER 10619142 +CH$LINK: COMPTOX DTXSID7034961 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.700 min +MS$FOCUSED_ION: BASE_PEAK 253.0319 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17790824 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0900000000-ffc0019920f67bf0d857 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 90.0338 C6H4N+ 1 90.0338 -0.61 + 98.9994 C5H4Cl+ 1 98.9996 -1.94 + 126.0104 C6H5ClN+ 1 126.0105 -0.88 + 151.0056 C7H4ClN2+ 1 151.0058 -0.99 + 157.0503 C8H5N4+ 1 157.0509 -3.72 + 186.0138 C8H9ClNS+ 1 186.0139 -0.62 + 193.0276 C8H6ClN4+ 1 193.0276 0.16 + 211.0091 C9H8ClN2S+ 1 211.0091 -0.2 + 217.0539 C10H9N4S+ 1 217.0542 -1.68 + 226.02 C9H9ClN3S+ 1 226.02 -0.04 + 236.0044 C10H7ClN3S+ 1 236.0044 0.22 + 253.0308 C10H10ClN4S+ 1 253.0309 -0.62 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 90.0338 33974.2 7 + 98.9994 5651.3 1 + 126.0104 4292782.5 999 + 151.0056 23352.5 5 + 157.0503 5925.8 1 + 186.0138 49521.9 11 + 193.0276 4649.2 1 + 211.0091 16559.7 3 + 217.0539 10029.9 2 + 226.02 16604.2 3 + 236.0044 6713.9 1 + 253.0308 125704.3 29 +// diff --git a/UFZ/MSBNK-UFZ-WANA0320155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0320155BE0PH.txt new file mode 100644 index 00000000000..f193e8c8d3c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0320155BE0PH.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-UFZ-WANA0320155BE0PH +RECORD_TITLE: Thiacloprid; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Thiacloprid +CH$NAME: CID 6011129 +CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H9ClN4S +CH$EXACT_MASS: 252.023644968 +CH$SMILES: ClC1=CC=C(CN2CCS\C2=N\C#N)C=N1 +CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10+ +CH$LINK: CAS 111988-49-9 +CH$LINK: PUBCHEM CID:6011129 +CH$LINK: INCHIKEY HOKKPVIRMVDYPB-GXDHUFHOSA-N +CH$LINK: CHEMSPIDER 10619142 +CH$LINK: COMPTOX DTXSID7034961 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.700 min +MS$FOCUSED_ION: BASE_PEAK 253.0319 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17790824 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0900000000-3c3a02071759505e6a3b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 90.0338 C6H4N+ 1 90.0338 -0.1 + 91.0417 C6H5N+ 1 91.0417 0.65 + 98.9996 C5H4Cl+ 1 98.9996 -0.09 + 126.0105 C6H5ClN+ 1 126.0105 -0.28 + 151.0058 C7H4ClN2+ 1 151.0058 0.23 + 157.051 C8H5N4+ 1 157.0509 0.75 + 186.014 C8H9ClNS+ 1 186.0139 0.94 + 211.0091 C9H8ClN2S+ 1 211.0091 -0.05 + 226.02 C9H9ClN3S+ 1 226.02 -0.31 + 253.0312 C10H10ClN4S+ 1 253.0309 1.25 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 90.0338 76227.6 23 + 91.0417 6882.8 2 + 98.9996 32389.3 10 + 126.0105 3196938.2 999 + 151.0058 14819.8 4 + 157.051 4383.2 1 + 186.014 7101.7 2 + 211.0091 6088.9 1 + 226.02 4433.2 1 + 253.0312 12549.9 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA0320213166PH.txt b/UFZ/MSBNK-UFZ-WANA0320213166PH.txt new file mode 100644 index 00000000000..4de9d674d0c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0320213166PH.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-UFZ-WANA0320213166PH +RECORD_TITLE: Thiacloprid; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Thiacloprid +CH$NAME: CID 6011129 +CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H9ClN4S +CH$EXACT_MASS: 252.023644968 +CH$SMILES: ClC1=CC=C(CN2CCS\C2=N\C#N)C=N1 +CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10+ +CH$LINK: CAS 111988-49-9 +CH$LINK: PUBCHEM CID:6011129 +CH$LINK: INCHIKEY HOKKPVIRMVDYPB-GXDHUFHOSA-N +CH$LINK: CHEMSPIDER 10619142 +CH$LINK: COMPTOX DTXSID7034961 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.715 min +MS$FOCUSED_ION: BASE_PEAK 253.0318 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16516681 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-1900000000-158db9b2d5b8cb8b46ba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0228 C5H3+ 1 63.0229 -2.12 + 65.0383 C5H5+ 1 65.0386 -3.85 + 72.9839 C3H2Cl+ 1 72.984 -0.78 + 90.0338 C6H4N+ 1 90.0338 -0.2 + 91.0416 C6H5N+ 1 91.0417 -0.2 + 98.9996 C5H4Cl+ 1 98.9996 -0.08 + 108.0443 C3H9ClN2+ 1 108.0449 -4.98 + 126.0105 C6H5ClN+ 1 126.0105 -0.38 + 151.0056 C7H4ClN2+ 1 151.0058 -0.87 + 211.0097 C9H8ClN2S+ 1 211.0091 2.71 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 63.0228 12279.8 2 + 65.0383 5760.2 1 + 72.9839 7462.1 1 + 90.0338 319569.3 75 + 91.0416 35299.6 8 + 98.9996 168489.9 39 + 108.0443 10575 2 + 126.0105 4221398 999 + 151.0056 20298.4 4 + 211.0097 5974.1 1 +// diff --git a/UFZ/MSBNK-UFZ-WANA0320237762PH.txt b/UFZ/MSBNK-UFZ-WANA0320237762PH.txt new file mode 100644 index 00000000000..ee20c0317d1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0320237762PH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA0320237762PH +RECORD_TITLE: Thiacloprid; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Thiacloprid +CH$NAME: CID 6011129 +CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H9ClN4S +CH$EXACT_MASS: 252.023644968 +CH$SMILES: ClC1=CC=C(CN2CCS\C2=N\C#N)C=N1 +CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10+ +CH$LINK: CAS 111988-49-9 +CH$LINK: PUBCHEM CID:6011129 +CH$LINK: INCHIKEY HOKKPVIRMVDYPB-GXDHUFHOSA-N +CH$LINK: CHEMSPIDER 10619142 +CH$LINK: COMPTOX DTXSID7034961 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.715 min +MS$FOCUSED_ION: BASE_PEAK 253.0318 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16516681 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-2900000000-44f77f456799909580a8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0228 C5H3+ 1 63.0229 -2.66 + 65.0385 C5H5+ 1 65.0386 -1.74 + 72.9839 C3H2Cl+ 1 72.984 -1.1 + 90.0338 C6H4N+ 1 90.0338 -0.03 + 91.0416 C6H5N+ 1 91.0417 -0.2 + 98.9996 C5H4Cl+ 1 98.9996 0.08 + 108.0444 C3H9ClN2+ 1 108.0449 -4.7 + 126.0105 C6H5ClN+ 1 126.0105 -0.2 + 151.0058 C7H4ClN2+ 1 151.0058 0.34 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 63.0228 24512.7 8 + 65.0385 8442.4 3 + 72.9839 17073.1 6 + 90.0338 437147.2 156 + 91.0416 72720.9 26 + 98.9996 310010.2 110 + 108.0444 16464.9 5 + 126.0105 2793082.2 999 + 151.0058 9509.2 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA032025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA032025AF82PH.txt new file mode 100644 index 00000000000..2e121dbd3da --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA032025AF82PH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA032025AF82PH +RECORD_TITLE: Thiacloprid; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Thiacloprid +CH$NAME: CID 6011129 +CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H9ClN4S +CH$EXACT_MASS: 252.023644968 +CH$SMILES: ClC1=CC=C(CN2CCS\C2=N\C#N)C=N1 +CH$IUPAC: InChI=1S/C10H9ClN4S/c11-9-2-1-8(5-13-9)6-15-3-4-16-10(15)14-7-12/h1-2,5H,3-4,6H2/b14-10+ +CH$LINK: CAS 111988-49-9 +CH$LINK: PUBCHEM CID:6011129 +CH$LINK: INCHIKEY HOKKPVIRMVDYPB-GXDHUFHOSA-N +CH$LINK: CHEMSPIDER 10619142 +CH$LINK: COMPTOX DTXSID7034961 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.715 min +MS$FOCUSED_ION: BASE_PEAK 253.0318 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0309 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16516681 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-5900000000-8cd862369be01e1bf93d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0228 C5H3+ 1 63.0229 -2 + 65.0385 C5H5+ 1 65.0386 -1.85 + 72.9839 C3H2Cl+ 1 72.984 -0.78 + 80.0494 C5H6N+ 1 80.0495 -1.35 + 90.0339 C6H4N+ 1 90.0338 0.73 + 91.0417 C6H5N+ 1 91.0417 0.22 + 98.9997 C5H4Cl+ 1 98.9996 0.77 + 108.0445 C3H9ClN2+ 1 108.0449 -3.43 + 123.9948 C6H3ClN+ 1 123.9949 -0.63 + 126.0106 C6H5ClN+ 1 126.0105 0.47 + 151.0059 C7H4ClN2+ 1 151.0058 1.25 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 63.0228 32193.2 22 + 65.0385 10654.1 7 + 72.9839 38422 26 + 80.0494 3376.9 2 + 90.0339 409993 284 + 91.0417 77361 53 + 98.9997 374746 259 + 108.0445 13126.6 9 + 123.9948 3071.7 2 + 126.0106 1441764 999 + 151.0059 3851.4 2 +// diff --git a/UFZ/MSBNK-UFZ-WANA032101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA032101AD6CPH.txt new file mode 100644 index 00000000000..e0b63f081ef --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA032101AD6CPH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA032101AD6CPH +RECORD_TITLE: Tri(butoxyethyl)phosphate; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tri(butoxyethyl)phosphate +CH$NAME: tris(2-butoxyethyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H39O7P +CH$EXACT_MASS: 398.243340218 +CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC +CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 +CH$LINK: CAS 78-51-3 +CH$LINK: CHEBI 35038 +CH$LINK: KEGG C14446 +CH$LINK: PUBCHEM CID:6540 +CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6292 +CH$LINK: COMPTOX DTXSID5021758 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.378 min +MS$FOCUSED_ION: BASE_PEAK 399.2521 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30518920 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0019000000-b510877743e71c2d7dc0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -2.47 + 199.0731 C6H16O5P+ 1 199.073 0.49 + 225.0886 C8H18O5P+ 1 225.0886 0.01 + 299.1618 C12H28O6P+ 1 299.1618 -0.08 + 399.2505 C18H40O7P+ 1 399.2506 -0.36 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 57.0697 3478.2 4 + 199.0731 18625.7 23 + 225.0886 3732.6 4 + 299.1618 142618.7 182 + 399.2505 780704.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA032103B085PH.txt b/UFZ/MSBNK-UFZ-WANA032103B085PH.txt new file mode 100644 index 00000000000..90faefb2321 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA032103B085PH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA032103B085PH +RECORD_TITLE: Tri(butoxyethyl)phosphate; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tri(butoxyethyl)phosphate +CH$NAME: tris(2-butoxyethyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H39O7P +CH$EXACT_MASS: 398.243340218 +CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC +CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 +CH$LINK: CAS 78-51-3 +CH$LINK: CHEBI 35038 +CH$LINK: KEGG C14446 +CH$LINK: PUBCHEM CID:6540 +CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6292 +CH$LINK: COMPTOX DTXSID5021758 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.378 min +MS$FOCUSED_ION: BASE_PEAK 399.2521 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30518920 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0891000000-7e9972f95d79a75abb07 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0488 C3H7O+ 1 59.0491 -4.99 + 83.0854 C6H11+ 1 83.0855 -0.98 + 98.9841 H4O4P+ 1 98.9842 -0.65 + 101.0961 C6H13O+ 1 101.0961 -0.21 + 125.0001 C2H6O4P+ 1 124.9998 2.39 + 143.0103 C2H8O5P+ 1 143.0104 -0.47 + 199.073 C6H16O5P+ 1 199.073 0.03 + 225.0886 C8H18O5P+ 1 225.0886 0.01 + 243.099 C8H20O6P+ 1 243.0992 -0.95 + 255.1358 C10H24O5P+ 1 255.1356 0.99 + 299.1617 C12H28O6P+ 1 299.1618 -0.19 + 343.1894 C14H32O7P+ 1 343.188 3.89 + 399.2504 C18H40O7P+ 1 399.2506 -0.51 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 59.0488 6838.3 13 + 83.0854 29814.3 58 + 98.9841 8749.4 17 + 101.0961 61254.3 120 + 125.0001 4792.1 9 + 143.0103 27352.9 53 + 199.073 413410.2 810 + 225.0886 14134.5 27 + 243.099 14464 28 + 255.1358 3807.5 7 + 299.1617 509410 999 + 343.1894 2476.7 4 + 399.2504 115906.6 227 +// diff --git a/UFZ/MSBNK-UFZ-WANA032105070APH.txt b/UFZ/MSBNK-UFZ-WANA032105070APH.txt new file mode 100644 index 00000000000..89d34ea8508 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA032105070APH.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-UFZ-WANA032105070APH +RECORD_TITLE: Tri(butoxyethyl)phosphate; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tri(butoxyethyl)phosphate +CH$NAME: tris(2-butoxyethyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H39O7P +CH$EXACT_MASS: 398.243340218 +CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC +CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 +CH$LINK: CAS 78-51-3 +CH$LINK: CHEBI 35038 +CH$LINK: KEGG C14446 +CH$LINK: PUBCHEM CID:6540 +CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6292 +CH$LINK: COMPTOX DTXSID5021758 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.378 min +MS$FOCUSED_ION: BASE_PEAK 399.2521 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30518920 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-5910000000-30a606f91a7cf3bec159 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -3.53 + 59.049 C3H7O+ 1 59.0491 -3.05 + 83.0856 C6H11+ 1 83.0855 1.04 + 98.9844 H4O4P+ 1 98.9842 2.12 + 101.0963 C6H13O+ 1 101.0961 2.06 + 125 C2H6O4P+ 1 124.9998 1.53 + 143.0107 C2H8O5P+ 1 143.0104 1.88 + 199.0734 C6H16O5P+ 1 199.073 1.87 + 225.0896 C8H18O5P+ 1 225.0886 4.22 + 243.1 C8H20O6P+ 1 243.0992 3.45 + 299.1622 C12H28O6P+ 1 299.1618 1.45 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 57.0697 92879.1 532 + 59.049 7339.4 42 + 83.0856 35566.8 203 + 98.9844 17324.8 99 + 101.0963 39745.3 227 + 125 8294.4 47 + 143.0107 30428.1 174 + 199.0734 174267.9 999 + 225.0896 3735.4 21 + 243.1 6749.7 38 + 299.1622 38540.7 220 +// diff --git a/UFZ/MSBNK-UFZ-WANA032111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA032111C9CFPH.txt new file mode 100644 index 00000000000..60f9edf255e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA032111C9CFPH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA032111C9CFPH +RECORD_TITLE: Tri(butoxyethyl)phosphate; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tri(butoxyethyl)phosphate +CH$NAME: tris(2-butoxyethyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H39O7P +CH$EXACT_MASS: 398.243340218 +CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC +CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 +CH$LINK: CAS 78-51-3 +CH$LINK: CHEBI 35038 +CH$LINK: KEGG C14446 +CH$LINK: PUBCHEM CID:6540 +CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6292 +CH$LINK: COMPTOX DTXSID5021758 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.379 min +MS$FOCUSED_ION: BASE_PEAK 399.2519 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 47708360 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-9300000000-29bf7c9ba6311ed1b73b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -4.5 + 57.0696 C4H9+ 1 57.0699 -4.45 + 59.0489 C3H7O+ 1 59.0491 -4.54 + 83.0855 C6H11+ 1 83.0855 -0.41 + 98.9842 H4O4P+ 1 98.9842 0.2 + 101.0961 C6H13O+ 1 101.0961 0.23 + 124.9998 C2H6O4P+ 1 124.9998 0 + 143.0104 C2H8O5P+ 1 143.0104 -0.2 + 199.073 C6H16O5P+ 1 199.073 0.16 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 55.054 298874.8 501 + 57.0696 595601 999 + 59.0489 34178.5 57 + 83.0855 159056.4 266 + 98.9842 149751.8 251 + 101.0961 107009.6 179 + 124.9998 45478.1 76 + 143.0104 124053.2 208 + 199.073 159673.7 267 +// diff --git a/UFZ/MSBNK-UFZ-WANA032113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA032113D9F1PH.txt new file mode 100644 index 00000000000..a7b633d0da0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA032113D9F1PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA032113D9F1PH +RECORD_TITLE: Tri(butoxyethyl)phosphate; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tri(butoxyethyl)phosphate +CH$NAME: tris(2-butoxyethyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H39O7P +CH$EXACT_MASS: 398.243340218 +CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC +CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 +CH$LINK: CAS 78-51-3 +CH$LINK: CHEBI 35038 +CH$LINK: KEGG C14446 +CH$LINK: PUBCHEM CID:6540 +CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6292 +CH$LINK: COMPTOX DTXSID5021758 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.379 min +MS$FOCUSED_ION: BASE_PEAK 399.2519 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 47708360 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-9000000000-dae530713ba449aaf859 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -4.5 + 57.0696 C4H9+ 1 57.0699 -4.38 + 59.0489 C3H7O+ 1 59.0491 -3.31 + 83.0855 C6H11+ 1 83.0855 -0.6 + 98.9842 H4O4P+ 1 98.9842 0.12 + 101.0961 C6H13O+ 1 101.0961 -0.15 + 124.9998 C2H6O4P+ 1 124.9998 -0.55 + 143.0104 C2H8O5P+ 1 143.0104 0.02 + 199.0733 C6H16O5P+ 1 199.073 1.54 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 55.054 135106.4 345 + 57.0696 390825.4 999 + 59.0489 13653.6 34 + 83.0855 60382.6 154 + 98.9842 107493 274 + 101.0961 24183.7 61 + 124.9998 23119.2 59 + 143.0104 24066.4 61 + 199.0733 6374.5 16 +// diff --git a/UFZ/MSBNK-UFZ-WANA0321155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0321155BE0PH.txt new file mode 100644 index 00000000000..1c1e92a1839 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0321155BE0PH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA0321155BE0PH +RECORD_TITLE: Tri(butoxyethyl)phosphate; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tri(butoxyethyl)phosphate +CH$NAME: tris(2-butoxyethyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H39O7P +CH$EXACT_MASS: 398.243340218 +CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC +CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 +CH$LINK: CAS 78-51-3 +CH$LINK: CHEBI 35038 +CH$LINK: KEGG C14446 +CH$LINK: PUBCHEM CID:6540 +CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6292 +CH$LINK: COMPTOX DTXSID5021758 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.379 min +MS$FOCUSED_ION: BASE_PEAK 399.2519 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 47708360 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-9000000000-1cf20e45174c7bd2ea7e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -4.3 + 57.0696 C4H9+ 1 57.0699 -4.12 + 59.0489 C3H7O+ 1 59.0491 -4.6 + 83.0855 C6H11+ 1 83.0855 -0.23 + 98.9842 H4O4P+ 1 98.9842 0.2 + 101.0962 C6H13O+ 1 101.0961 0.76 + 125 C2H6O4P+ 1 124.9998 1.03 + 143.0104 C2H8O5P+ 1 143.0104 0.34 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 55.054 40514.6 267 + 57.0696 151057 999 + 59.0489 3444.8 22 + 83.0855 9512 62 + 98.9842 40808.4 269 + 101.0962 2239.7 14 + 125 6573.2 43 + 143.0104 1916 12 +// diff --git a/UFZ/MSBNK-UFZ-WANA0321213166PH.txt b/UFZ/MSBNK-UFZ-WANA0321213166PH.txt new file mode 100644 index 00000000000..a3f1e48b1f0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0321213166PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA0321213166PH +RECORD_TITLE: Tri(butoxyethyl)phosphate; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tri(butoxyethyl)phosphate +CH$NAME: tris(2-butoxyethyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H39O7P +CH$EXACT_MASS: 398.243340218 +CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC +CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 +CH$LINK: CAS 78-51-3 +CH$LINK: CHEBI 35038 +CH$LINK: KEGG C14446 +CH$LINK: PUBCHEM CID:6540 +CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6292 +CH$LINK: COMPTOX DTXSID5021758 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.382 min +MS$FOCUSED_ION: BASE_PEAK 399.2517 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 35848508 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9100000000-0a1c58ef7d1abe5d0f25 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0854 C6H11+ 1 83.0855 -1.02 + 98.9841 H4O4P+ 1 98.9842 -0.25 + 124.9998 C2H6O4P+ 1 124.9998 -0.42 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 83.0854 17841.8 121 + 98.9841 146540.9 999 + 124.9998 20858.6 142 +// diff --git a/UFZ/MSBNK-UFZ-WANA0321237762PH.txt b/UFZ/MSBNK-UFZ-WANA0321237762PH.txt new file mode 100644 index 00000000000..1a236a98fb4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0321237762PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA0321237762PH +RECORD_TITLE: Tri(butoxyethyl)phosphate; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tri(butoxyethyl)phosphate +CH$NAME: tris(2-butoxyethyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H39O7P +CH$EXACT_MASS: 398.243340218 +CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC +CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 +CH$LINK: CAS 78-51-3 +CH$LINK: CHEBI 35038 +CH$LINK: KEGG C14446 +CH$LINK: PUBCHEM CID:6540 +CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6292 +CH$LINK: COMPTOX DTXSID5021758 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.382 min +MS$FOCUSED_ION: BASE_PEAK 399.2517 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 35848508 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-3e42c1d20aec3d4d196e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0491 C3H7O+ 1 59.0491 -1.46 + 83.0854 C6H11+ 1 83.0855 -1.3 + 98.9841 H4O4P+ 1 98.9842 -0.79 + 124.9997 C2H6O4P+ 1 124.9998 -1.15 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 59.0491 3506.1 43 + 83.0854 4734.1 58 + 98.9841 80866.1 999 + 124.9997 9713.9 120 +// diff --git a/UFZ/MSBNK-UFZ-WANA032125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA032125AF82PH.txt new file mode 100644 index 00000000000..e79351c1759 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA032125AF82PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA032125AF82PH +RECORD_TITLE: Tri(butoxyethyl)phosphate; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tri(butoxyethyl)phosphate +CH$NAME: tris(2-butoxyethyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H39O7P +CH$EXACT_MASS: 398.243340218 +CH$SMILES: CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC +CH$IUPAC: InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3 +CH$LINK: CAS 78-51-3 +CH$LINK: CHEBI 35038 +CH$LINK: KEGG C14446 +CH$LINK: PUBCHEM CID:6540 +CH$LINK: INCHIKEY WTLBZVNBAKMVDP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6292 +CH$LINK: COMPTOX DTXSID5021758 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.382 min +MS$FOCUSED_ION: BASE_PEAK 399.2517 +MS$FOCUSED_ION: PRECURSOR_M/Z 399.2506 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 35848508 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-d4e88230d94a04e44fc0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0489 C3H7O+ 1 59.0491 -3.72 + 83.0854 C6H11+ 1 83.0855 -1.2 + 98.9841 H4O4P+ 1 98.9842 -0.87 + 124.9996 C2H6O4P+ 1 124.9998 -1.57 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 59.0489 1607 37 + 83.0854 1640.9 38 + 98.9841 43019.9 999 + 124.9996 1783.3 41 +// diff --git a/UFZ/MSBNK-UFZ-WANA032301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA032301AD6CPH.txt new file mode 100644 index 00000000000..b341e0c8d1c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA032301AD6CPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA032301AD6CPH +RECORD_TITLE: Tri-isobutylphosphate; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tri-isobutylphosphate +CH$NAME: Triisobutyl phosphate +CH$NAME: tris(2-methylpropyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H27O4P +CH$EXACT_MASS: 266.164695974 +CH$SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C +CH$IUPAC: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 +CH$LINK: CAS 126-71-6 +CH$LINK: CHEBI 189140 +CH$LINK: PUBCHEM CID:31355 +CH$LINK: INCHIKEY HRKAMJBPFPHCSD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29088 +CH$LINK: COMPTOX DTXSID8040698 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.798 min +MS$FOCUSED_ION: BASE_PEAK 327.0791 +MS$FOCUSED_ION: PRECURSOR_M/Z 267.172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 279704.78 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9120000000-49ede5b8a90d2377ac75 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9846 H4O4P+ 1 98.9842 3.89 + 155.0473 C4H12O4P+ 1 155.0468 3.7 + 211.1101 C8H20O4P+ 1 211.1094 3.52 + 267.1725 C12H28O4P+ 1 267.172 2.15 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 98.9846 57596.3 999 + 155.0473 12023.1 208 + 211.1101 9260.5 160 + 267.1725 7127 123 +// diff --git a/UFZ/MSBNK-UFZ-WANA032303B085PH.txt b/UFZ/MSBNK-UFZ-WANA032303B085PH.txt new file mode 100644 index 00000000000..0385ef73a27 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA032303B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA032303B085PH +RECORD_TITLE: Tri-isobutylphosphate; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tri-isobutylphosphate +CH$NAME: Triisobutyl phosphate +CH$NAME: tris(2-methylpropyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H27O4P +CH$EXACT_MASS: 266.164695974 +CH$SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C +CH$IUPAC: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 +CH$LINK: CAS 126-71-6 +CH$LINK: CHEBI 189140 +CH$LINK: PUBCHEM CID:31355 +CH$LINK: INCHIKEY HRKAMJBPFPHCSD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29088 +CH$LINK: COMPTOX DTXSID8040698 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.798 min +MS$FOCUSED_ION: BASE_PEAK 327.0791 +MS$FOCUSED_ION: PRECURSOR_M/Z 267.172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 279704.78 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-668b11ba8821fdc863ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9846 H4O4P+ 1 98.9842 4.36 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 98.9846 44720.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA032305070APH.txt b/UFZ/MSBNK-UFZ-WANA032305070APH.txt new file mode 100644 index 00000000000..462cb050156 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA032305070APH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA032305070APH +RECORD_TITLE: Tri-isobutylphosphate; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tri-isobutylphosphate +CH$NAME: Triisobutyl phosphate +CH$NAME: tris(2-methylpropyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H27O4P +CH$EXACT_MASS: 266.164695974 +CH$SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C +CH$IUPAC: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 +CH$LINK: CAS 126-71-6 +CH$LINK: CHEBI 189140 +CH$LINK: PUBCHEM CID:31355 +CH$LINK: INCHIKEY HRKAMJBPFPHCSD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29088 +CH$LINK: COMPTOX DTXSID8040698 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.798 min +MS$FOCUSED_ION: BASE_PEAK 327.0791 +MS$FOCUSED_ION: PRECURSOR_M/Z 267.172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 279704.78 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-59df59c5c8a93e22335b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9843 H4O4P+ 1 98.9842 1.58 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 98.9843 23895.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA032311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA032311C9CFPH.txt new file mode 100644 index 00000000000..c1051281568 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA032311C9CFPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA032311C9CFPH +RECORD_TITLE: Tri-isobutylphosphate; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tri-isobutylphosphate +CH$NAME: Triisobutyl phosphate +CH$NAME: tris(2-methylpropyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H27O4P +CH$EXACT_MASS: 266.164695974 +CH$SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C +CH$IUPAC: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 +CH$LINK: CAS 126-71-6 +CH$LINK: CHEBI 189140 +CH$LINK: PUBCHEM CID:31355 +CH$LINK: INCHIKEY HRKAMJBPFPHCSD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29088 +CH$LINK: COMPTOX DTXSID8040698 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.963 min +MS$FOCUSED_ION: BASE_PEAK 267.1731 +MS$FOCUSED_ION: PRECURSOR_M/Z 267.172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15335846 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-a7e80429599ce7d069b6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -0.64 + 98.9845 H4O4P+ 1 98.9842 3.67 + 155.0475 C4H12O4P+ 1 155.0468 4.42 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.0698 4753.4 15 + 98.9845 314034.2 999 + 155.0475 2204.9 7 +// diff --git a/UFZ/MSBNK-UFZ-WANA032313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA032313D9F1PH.txt new file mode 100644 index 00000000000..2f9a35d7e47 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA032313D9F1PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA032313D9F1PH +RECORD_TITLE: Tri-isobutylphosphate; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tri-isobutylphosphate +CH$NAME: Triisobutyl phosphate +CH$NAME: tris(2-methylpropyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H27O4P +CH$EXACT_MASS: 266.164695974 +CH$SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C +CH$IUPAC: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 +CH$LINK: CAS 126-71-6 +CH$LINK: CHEBI 189140 +CH$LINK: PUBCHEM CID:31355 +CH$LINK: INCHIKEY HRKAMJBPFPHCSD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29088 +CH$LINK: COMPTOX DTXSID8040698 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.963 min +MS$FOCUSED_ION: BASE_PEAK 267.1731 +MS$FOCUSED_ION: PRECURSOR_M/Z 267.172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15335846 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-7810ea8a9a33ad3bacce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.7 + 98.9846 H4O4P+ 1 98.9842 4.36 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 57.0699 12591 23 + 98.9846 529737.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0323155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0323155BE0PH.txt new file mode 100644 index 00000000000..4978623d078 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0323155BE0PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA0323155BE0PH +RECORD_TITLE: Tri-isobutylphosphate; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tri-isobutylphosphate +CH$NAME: Triisobutyl phosphate +CH$NAME: tris(2-methylpropyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H27O4P +CH$EXACT_MASS: 266.164695974 +CH$SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C +CH$IUPAC: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 +CH$LINK: CAS 126-71-6 +CH$LINK: CHEBI 189140 +CH$LINK: PUBCHEM CID:31355 +CH$LINK: INCHIKEY HRKAMJBPFPHCSD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29088 +CH$LINK: COMPTOX DTXSID8040698 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.963 min +MS$FOCUSED_ION: BASE_PEAK 267.1731 +MS$FOCUSED_ION: PRECURSOR_M/Z 267.172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15335846 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-8daf6f51e109cbf412dd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.36 + 98.9846 H4O4P+ 1 98.9842 4.36 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 57.0699 15179.1 30 + 98.9846 491303 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0323213166PH.txt b/UFZ/MSBNK-UFZ-WANA0323213166PH.txt new file mode 100644 index 00000000000..b9721102e6e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0323213166PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA0323213166PH +RECORD_TITLE: Tri-isobutylphosphate; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tri-isobutylphosphate +CH$NAME: Triisobutyl phosphate +CH$NAME: tris(2-methylpropyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H27O4P +CH$EXACT_MASS: 266.164695974 +CH$SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C +CH$IUPAC: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 +CH$LINK: CAS 126-71-6 +CH$LINK: CHEBI 189140 +CH$LINK: PUBCHEM CID:31355 +CH$LINK: INCHIKEY HRKAMJBPFPHCSD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29088 +CH$LINK: COMPTOX DTXSID8040698 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.968 min +MS$FOCUSED_ION: BASE_PEAK 267.1729 +MS$FOCUSED_ION: PRECURSOR_M/Z 267.172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11283679 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-ac861441bccbd822c43f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -0.73 + 80.9738 H2O3P+ 1 80.9736 1.79 + 98.9845 H4O4P+ 1 98.9842 3.14 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.0698 8570.3 25 + 80.9738 1227.9 3 + 98.9845 339775.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0323237762PH.txt b/UFZ/MSBNK-UFZ-WANA0323237762PH.txt new file mode 100644 index 00000000000..927c286bf58 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0323237762PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA0323237762PH +RECORD_TITLE: Tri-isobutylphosphate; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tri-isobutylphosphate +CH$NAME: Triisobutyl phosphate +CH$NAME: tris(2-methylpropyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H27O4P +CH$EXACT_MASS: 266.164695974 +CH$SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C +CH$IUPAC: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 +CH$LINK: CAS 126-71-6 +CH$LINK: CHEBI 189140 +CH$LINK: PUBCHEM CID:31355 +CH$LINK: INCHIKEY HRKAMJBPFPHCSD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29088 +CH$LINK: COMPTOX DTXSID8040698 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.968 min +MS$FOCUSED_ION: BASE_PEAK 267.1729 +MS$FOCUSED_ION: PRECURSOR_M/Z 267.172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11283679 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-8a27963c465d3fec292c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.06 + 80.9738 H2O3P+ 1 80.9736 2.73 + 98.9846 H4O4P+ 1 98.9842 3.84 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.0699 16088.7 28 + 80.9738 5575.3 9 + 98.9846 562372.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA032325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA032325AF82PH.txt new file mode 100644 index 00000000000..711362d3e9b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA032325AF82PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA032325AF82PH +RECORD_TITLE: Tri-isobutylphosphate; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tri-isobutylphosphate +CH$NAME: Triisobutyl phosphate +CH$NAME: tris(2-methylpropyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H27O4P +CH$EXACT_MASS: 266.164695974 +CH$SMILES: CC(C)COP(=O)(OCC(C)C)OCC(C)C +CH$IUPAC: InChI=1S/C12H27O4P/c1-10(2)7-14-17(13,15-8-11(3)4)16-9-12(5)6/h10-12H,7-9H2,1-6H3 +CH$LINK: CAS 126-71-6 +CH$LINK: CHEBI 189140 +CH$LINK: PUBCHEM CID:31355 +CH$LINK: INCHIKEY HRKAMJBPFPHCSD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29088 +CH$LINK: COMPTOX DTXSID8040698 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.968 min +MS$FOCUSED_ION: BASE_PEAK 267.1729 +MS$FOCUSED_ION: PRECURSOR_M/Z 267.172 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11283679 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-7bf8dcb4063395a74c87 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.26 + 80.974 H2O3P+ 1 80.9736 4.52 + 98.9846 H4O4P+ 1 98.9842 4.14 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.0699 11377.4 27 + 80.974 8911.9 21 + 98.9846 406025.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA032701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA032701AD6CPH.txt new file mode 100644 index 00000000000..50a83689fe3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA032701AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA032701AD6CPH +RECORD_TITLE: Tris(1-chloro-2-propyl)phosphate; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tris(1-chloro-2-propyl)phosphate +CH$NAME: Tris(1-chloro-2-propyl) phosphate +CH$NAME: tris(1-chloropropan-2-yl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H18Cl3O4P +CH$EXACT_MASS: 326.000828726 +CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl +CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 +CH$LINK: CAS 98112-32-4 +CH$LINK: CHEBI 143728 +CH$LINK: PUBCHEM CID:26176 +CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 24387 +CH$LINK: COMPTOX DTXSID5026259 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.280 min +MS$FOCUSED_ION: BASE_PEAK 232.1341 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.0081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8210750.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0uk9-0790000000-2a6f61d4a7f7910a70b0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 174.9924 C4H9Cl2O3+ 2 174.9923 0.22 + 251.0008 C7H14Cl3O3+ 2 251.0003 1.81 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 174.9924 3652.9 849 + 251.0008 4293.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA032703B085PH.txt b/UFZ/MSBNK-UFZ-WANA032703B085PH.txt new file mode 100644 index 00000000000..96348fccea7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA032703B085PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA032703B085PH +RECORD_TITLE: Tris(1-chloro-2-propyl)phosphate; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tris(1-chloro-2-propyl)phosphate +CH$NAME: Tris(1-chloro-2-propyl) phosphate +CH$NAME: tris(1-chloropropan-2-yl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H18Cl3O4P +CH$EXACT_MASS: 326.000828726 +CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl +CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 +CH$LINK: CAS 98112-32-4 +CH$LINK: CHEBI 143728 +CH$LINK: PUBCHEM CID:26176 +CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 24387 +CH$LINK: COMPTOX DTXSID5026259 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.280 min +MS$FOCUSED_ION: BASE_PEAK 232.1341 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.0081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8210750.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9310000000-3d9ed278574bfec4cf00 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9845 CH4ClO3+ 2 98.9843 1.19 + 174.9926 C4H9Cl2O3+ 2 174.9923 1.7 + 251.0002 C7H14Cl3O3+ 2 251.0003 -0.32 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 98.9845 26507.4 999 + 174.9926 10653.8 401 + 251.0002 4843.3 182 +// diff --git a/UFZ/MSBNK-UFZ-WANA032705070APH.txt b/UFZ/MSBNK-UFZ-WANA032705070APH.txt new file mode 100644 index 00000000000..0579b128fd3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA032705070APH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA032705070APH +RECORD_TITLE: Tris(1-chloro-2-propyl)phosphate; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tris(1-chloro-2-propyl)phosphate +CH$NAME: Tris(1-chloro-2-propyl) phosphate +CH$NAME: tris(1-chloropropan-2-yl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H18Cl3O4P +CH$EXACT_MASS: 326.000828726 +CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl +CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 +CH$LINK: CAS 98112-32-4 +CH$LINK: CHEBI 143728 +CH$LINK: PUBCHEM CID:26176 +CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 24387 +CH$LINK: COMPTOX DTXSID5026259 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.280 min +MS$FOCUSED_ION: BASE_PEAK 232.1341 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.0081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8210750.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9100000000-d68cb22f22cfda993ab3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9845 CH4ClO3+ 2 98.9843 1.96 + 174.9927 C4H9Cl2O3+ 2 174.9923 2.4 + 251.0005 C7H14Cl3O3+ 2 251.0003 0.59 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 98.9845 152041.8 999 + 174.9927 17308.3 113 + 251.0005 2564.8 16 +// diff --git a/UFZ/MSBNK-UFZ-WANA032711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA032711C9CFPH.txt new file mode 100644 index 00000000000..7d7c714f53f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA032711C9CFPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA032711C9CFPH +RECORD_TITLE: Tris(1-chloro-2-propyl)phosphate; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tris(1-chloro-2-propyl)phosphate +CH$NAME: Tris(1-chloro-2-propyl) phosphate +CH$NAME: tris(1-chloropropan-2-yl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H18Cl3O4P +CH$EXACT_MASS: 326.000828726 +CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl +CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 +CH$LINK: CAS 98112-32-4 +CH$LINK: CHEBI 143728 +CH$LINK: PUBCHEM CID:26176 +CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 24387 +CH$LINK: COMPTOX DTXSID5026259 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.850 min +MS$FOCUSED_ION: BASE_PEAK 211.1102 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.0081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 903617.56 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-668b11ba8821fdc863ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9846 CH4ClO3+ 2 98.9843 2.58 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 98.9846 50754.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA032713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA032713D9F1PH.txt new file mode 100644 index 00000000000..10424e15149 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA032713D9F1PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA032713D9F1PH +RECORD_TITLE: Tris(1-chloro-2-propyl)phosphate; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tris(1-chloro-2-propyl)phosphate +CH$NAME: Tris(1-chloro-2-propyl) phosphate +CH$NAME: tris(1-chloropropan-2-yl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H18Cl3O4P +CH$EXACT_MASS: 326.000828726 +CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl +CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 +CH$LINK: CAS 98112-32-4 +CH$LINK: CHEBI 143728 +CH$LINK: PUBCHEM CID:26176 +CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 24387 +CH$LINK: COMPTOX DTXSID5026259 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.850 min +MS$FOCUSED_ION: BASE_PEAK 211.1102 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.0081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 903617.56 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-668b11ba8821fdc863ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9846 CH4ClO3+ 2 98.9843 2.12 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 98.9846 54053 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0327155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0327155BE0PH.txt new file mode 100644 index 00000000000..ebc7cd5a940 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0327155BE0PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA0327155BE0PH +RECORD_TITLE: Tris(1-chloro-2-propyl)phosphate; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tris(1-chloro-2-propyl)phosphate +CH$NAME: Tris(1-chloro-2-propyl) phosphate +CH$NAME: tris(1-chloropropan-2-yl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H18Cl3O4P +CH$EXACT_MASS: 326.000828726 +CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl +CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 +CH$LINK: CAS 98112-32-4 +CH$LINK: CHEBI 143728 +CH$LINK: PUBCHEM CID:26176 +CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 24387 +CH$LINK: COMPTOX DTXSID5026259 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.850 min +MS$FOCUSED_ION: BASE_PEAK 211.1102 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.0081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 903617.56 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-668b11ba8821fdc863ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9846 CH4ClO3+ 2 98.9843 2.12 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 98.9846 58636.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0327213166PH.txt b/UFZ/MSBNK-UFZ-WANA0327213166PH.txt new file mode 100644 index 00000000000..c932812317c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0327213166PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA0327213166PH +RECORD_TITLE: Tris(1-chloro-2-propyl)phosphate; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tris(1-chloro-2-propyl)phosphate +CH$NAME: Tris(1-chloro-2-propyl) phosphate +CH$NAME: tris(1-chloropropan-2-yl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H18Cl3O4P +CH$EXACT_MASS: 326.000828726 +CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl +CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 +CH$LINK: CAS 98112-32-4 +CH$LINK: CHEBI 143728 +CH$LINK: PUBCHEM CID:26176 +CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 24387 +CH$LINK: COMPTOX DTXSID5026259 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.002 min +MS$FOCUSED_ION: BASE_PEAK 211.1104 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.0081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 506889.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-668b11ba8821fdc863ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9846 CH4ClO3+ 2 98.9843 2.05 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 98.9846 53329.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0327237762PH.txt b/UFZ/MSBNK-UFZ-WANA0327237762PH.txt new file mode 100644 index 00000000000..962e8c042db --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0327237762PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA0327237762PH +RECORD_TITLE: Tris(1-chloro-2-propyl)phosphate; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tris(1-chloro-2-propyl)phosphate +CH$NAME: Tris(1-chloro-2-propyl) phosphate +CH$NAME: tris(1-chloropropan-2-yl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H18Cl3O4P +CH$EXACT_MASS: 326.000828726 +CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl +CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 +CH$LINK: CAS 98112-32-4 +CH$LINK: CHEBI 143728 +CH$LINK: PUBCHEM CID:26176 +CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 24387 +CH$LINK: COMPTOX DTXSID5026259 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.002 min +MS$FOCUSED_ION: BASE_PEAK 211.1104 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.0081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 506889.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-db88bd5cca88409f7224 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9845 CH4ClO3+ 2 98.9843 1.21 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 98.9845 43115.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA032725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA032725AF82PH.txt new file mode 100644 index 00000000000..5a88253cf5f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA032725AF82PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA032725AF82PH +RECORD_TITLE: Tris(1-chloro-2-propyl)phosphate; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tris(1-chloro-2-propyl)phosphate +CH$NAME: Tris(1-chloro-2-propyl) phosphate +CH$NAME: tris(1-chloropropan-2-yl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H18Cl3O4P +CH$EXACT_MASS: 326.000828726 +CH$SMILES: CC(CCl)OP(=O)(OC(C)CCl)OC(C)CCl +CH$IUPAC: InChI=1S/C9H18Cl3O4P/c1-7(4-10)14-17(13,15-8(2)5-11)16-9(3)6-12/h7-9H,4-6H2,1-3H3 +CH$LINK: CAS 98112-32-4 +CH$LINK: CHEBI 143728 +CH$LINK: PUBCHEM CID:26176 +CH$LINK: INCHIKEY KVMPUXDNESXNOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 24387 +CH$LINK: COMPTOX DTXSID5026259 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.002 min +MS$FOCUSED_ION: BASE_PEAK 211.1104 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.0081 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 506889.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-db88bd5cca88409f7224 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9845 CH4ClO3+ 2 98.9843 1.51 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 98.9845 37704 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA033411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA033411C9CFPH.txt new file mode 100644 index 00000000000..47abf3130a6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA033411C9CFPH.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-UFZ-WANA033411C9CFPH +RECORD_TITLE: Lauric isopropanolamide; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lauric isopropanolamide +CH$NAME: N-(2-hydroxypropyl)dodecanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H31NO2 +CH$EXACT_MASS: 257.235479232 +CH$SMILES: CCCCCCCCCCCC(=O)NCC(C)O +CH$IUPAC: InChI=1S/C15H31NO2/c1-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14(2)17/h14,17H,3-13H2,1-2H3,(H,16,18) +CH$LINK: CAS 142-54-1 +CH$LINK: CHEBI 182549 +CH$LINK: PUBCHEM CID:9903249 +CH$LINK: INCHIKEY MMBILEWCGWTAOV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8078903 +CH$LINK: COMPTOX DTXSID00861815 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.059 min +MS$FOCUSED_ION: BASE_PEAK 258.2432 +MS$FOCUSED_ION: PRECURSOR_M/Z 258.2428 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4135617.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-9020000000-831cb427d5a4baa5ad7f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -3.27 + 69.0697 C5H9+ 1 69.0699 -1.96 + 71.0853 C5H11+ 1 71.0855 -2.87 + 76.0755 C3H10NO+ 1 76.0757 -2.24 + 81.0697 C6H9+ 1 81.0699 -1.59 + 83.0854 C6H11+ 1 83.0855 -1.24 + 85.1011 C6H13+ 1 85.1012 -1.46 + 95.0854 C7H11+ 1 95.0855 -1.14 + 97.1011 C7H13+ 1 97.1012 -0.67 + 109.101 C8H13+ 1 109.1012 -1.2 + 123.1167 C9H15+ 1 123.1168 -1.2 + 165.1636 C12H21+ 1 165.1638 -1.15 + 183.1743 C12H23O+ 1 183.1743 -0.49 + 240.232 C15H30NO+ 1 240.2322 -0.7 + 241.216 C15H29O2+ 1 241.2162 -0.85 + 258.2423 C15H32NO2+ 1 258.2428 -1.73 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 67.054 6996.7 15 + 69.0697 1261 2 + 71.0853 21982.5 49 + 76.0755 442808.4 999 + 81.0697 9872 22 + 83.0854 10207 23 + 85.1011 15835.2 35 + 95.0854 36538 82 + 97.1011 4204.5 9 + 109.101 22591.9 50 + 123.1167 5132.5 11 + 165.1636 1699.2 3 + 183.1743 4094.5 9 + 240.232 131992.3 297 + 241.216 17356.8 39 + 258.2423 6840.6 15 +// diff --git a/UFZ/MSBNK-UFZ-WANA033413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA033413D9F1PH.txt new file mode 100644 index 00000000000..6e522a8aa37 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA033413D9F1PH.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-UFZ-WANA033413D9F1PH +RECORD_TITLE: Lauric isopropanolamide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lauric isopropanolamide +CH$NAME: N-(2-hydroxypropyl)dodecanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H31NO2 +CH$EXACT_MASS: 257.235479232 +CH$SMILES: CCCCCCCCCCCC(=O)NCC(C)O +CH$IUPAC: InChI=1S/C15H31NO2/c1-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14(2)17/h14,17H,3-13H2,1-2H3,(H,16,18) +CH$LINK: CAS 142-54-1 +CH$LINK: CHEBI 182549 +CH$LINK: PUBCHEM CID:9903249 +CH$LINK: INCHIKEY MMBILEWCGWTAOV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8078903 +CH$LINK: COMPTOX DTXSID00861815 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.059 min +MS$FOCUSED_ION: BASE_PEAK 258.2432 +MS$FOCUSED_ION: PRECURSOR_M/Z 258.2428 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4135617.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-9000000000-fa5af7ba2bb24712eff2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -3.73 + 69.0697 C5H9+ 1 69.0699 -2.51 + 71.0853 C5H11+ 1 71.0855 -2.87 + 76.0755 C3H10NO+ 1 76.0757 -2.24 + 81.0697 C6H9+ 1 81.0699 -1.96 + 83.0854 C6H11+ 1 83.0855 -1.52 + 85.1011 C6H13+ 1 85.1012 -1.46 + 95.0854 C7H11+ 1 95.0855 -0.98 + 97.1011 C7H13+ 1 97.1012 -0.75 + 109.1011 C8H13+ 1 109.1012 -0.78 + 123.1168 C9H15+ 1 123.1168 -0.33 + 165.1632 C12H21+ 1 165.1638 -3.65 + 240.2321 C15H30NO+ 1 240.2322 -0.57 + 241.216 C15H29O2+ 1 241.2162 -0.85 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 67.054 77714.8 33 + 69.0697 18280.3 7 + 71.0853 245004.9 105 + 76.0755 2317769.5 999 + 81.0697 84748.4 36 + 83.0854 57627.2 24 + 85.1011 151923.4 65 + 95.0854 266612.6 114 + 97.1011 33803.3 14 + 109.1011 127917.2 55 + 123.1168 25837.3 11 + 165.1632 6099.6 2 + 240.2321 298306.7 128 + 241.216 21922.5 9 +// diff --git a/UFZ/MSBNK-UFZ-WANA0334155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0334155BE0PH.txt new file mode 100644 index 00000000000..005f5a36641 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0334155BE0PH.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-UFZ-WANA0334155BE0PH +RECORD_TITLE: Lauric isopropanolamide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lauric isopropanolamide +CH$NAME: N-(2-hydroxypropyl)dodecanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H31NO2 +CH$EXACT_MASS: 257.235479232 +CH$SMILES: CCCCCCCCCCCC(=O)NCC(C)O +CH$IUPAC: InChI=1S/C15H31NO2/c1-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14(2)17/h14,17H,3-13H2,1-2H3,(H,16,18) +CH$LINK: CAS 142-54-1 +CH$LINK: CHEBI 182549 +CH$LINK: PUBCHEM CID:9903249 +CH$LINK: INCHIKEY MMBILEWCGWTAOV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8078903 +CH$LINK: COMPTOX DTXSID00861815 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.059 min +MS$FOCUSED_ION: BASE_PEAK 258.2432 +MS$FOCUSED_ION: PRECURSOR_M/Z 258.2428 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4135617.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-9000000000-8ac4749ba303895c727b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -3.73 + 69.0696 C5H9+ 1 69.0699 -3.61 + 71.0853 C5H11+ 1 71.0855 -3.3 + 76.0755 C3H10NO+ 1 76.0757 -2.64 + 81.0697 C6H9+ 1 81.0699 -1.96 + 83.0855 C6H11+ 1 83.0855 -0.78 + 85.101 C6H13+ 1 85.1012 -1.91 + 95.0854 C7H11+ 1 95.0855 -1.46 + 97.101 C7H13+ 1 97.1012 -1.93 + 109.101 C8H13+ 1 109.1012 -1.48 + 123.1166 C9H15+ 1 123.1168 -1.82 + 240.2321 C15H30NO+ 1 240.2322 -0.38 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 67.054 196981.4 46 + 69.0696 59317.3 13 + 71.0853 727072.5 171 + 76.0755 4246462.5 999 + 81.0697 224164.8 52 + 83.0855 113121.3 26 + 85.101 282060 66 + 95.0854 631326.9 148 + 97.101 47388.4 11 + 109.101 220958.1 51 + 123.1166 26481.6 6 + 240.2321 120521.5 28 +// diff --git a/UFZ/MSBNK-UFZ-WANA0334213166PH.txt b/UFZ/MSBNK-UFZ-WANA0334213166PH.txt new file mode 100644 index 00000000000..0756b268edf --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0334213166PH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA0334213166PH +RECORD_TITLE: Lauric isopropanolamide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lauric isopropanolamide +CH$NAME: N-(2-hydroxypropyl)dodecanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H31NO2 +CH$EXACT_MASS: 257.235479232 +CH$SMILES: CCCCCCCCCCCC(=O)NCC(C)O +CH$IUPAC: InChI=1S/C15H31NO2/c1-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14(2)17/h14,17H,3-13H2,1-2H3,(H,16,18) +CH$LINK: CAS 142-54-1 +CH$LINK: CHEBI 182549 +CH$LINK: PUBCHEM CID:9903249 +CH$LINK: INCHIKEY MMBILEWCGWTAOV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8078903 +CH$LINK: COMPTOX DTXSID00861815 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.132 min +MS$FOCUSED_ION: BASE_PEAK 258.2433 +MS$FOCUSED_ION: PRECURSOR_M/Z 258.2428 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 54071488 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-9000000000-162952984ba2646402a0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -3.61 + 69.0697 C5H9+ 1 69.0699 -2.62 + 71.0853 C5H11+ 1 71.0855 -3.1 + 76.0755 C3H10NO+ 1 76.0757 -2.37 + 81.0698 C6H9+ 1 81.0699 -1.16 + 83.0854 C6H11+ 1 83.0855 -1.85 + 85.1011 C6H13+ 1 85.1012 -1.08 + 95.0854 C7H11+ 1 95.0855 -1.22 + 109.1011 C8H13+ 1 109.1012 -1 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 67.054 198660.6 76 + 69.0697 58108.9 22 + 71.0853 554485.2 214 + 76.0755 2579688.5 999 + 81.0698 174245 67 + 83.0854 61730.8 23 + 85.1011 142510 55 + 95.0854 474408.1 183 + 109.1011 95550.4 37 +// diff --git a/UFZ/MSBNK-UFZ-WANA0334237762PH.txt b/UFZ/MSBNK-UFZ-WANA0334237762PH.txt new file mode 100644 index 00000000000..94819111c37 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0334237762PH.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UFZ-WANA0334237762PH +RECORD_TITLE: Lauric isopropanolamide; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lauric isopropanolamide +CH$NAME: N-(2-hydroxypropyl)dodecanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H31NO2 +CH$EXACT_MASS: 257.235479232 +CH$SMILES: CCCCCCCCCCCC(=O)NCC(C)O +CH$IUPAC: InChI=1S/C15H31NO2/c1-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14(2)17/h14,17H,3-13H2,1-2H3,(H,16,18) +CH$LINK: CAS 142-54-1 +CH$LINK: CHEBI 182549 +CH$LINK: PUBCHEM CID:9903249 +CH$LINK: INCHIKEY MMBILEWCGWTAOV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8078903 +CH$LINK: COMPTOX DTXSID00861815 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.132 min +MS$FOCUSED_ION: BASE_PEAK 258.2433 +MS$FOCUSED_ION: PRECURSOR_M/Z 258.2428 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 54071488 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-9000000000-2b477c7d82308716b476 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -3.61 + 69.0697 C5H9+ 1 69.0699 -2.84 + 71.0853 C5H11+ 1 71.0855 -3.21 + 76.0755 C3H10NO+ 1 76.0757 -2.37 + 81.0697 C6H9+ 1 81.0699 -1.63 + 85.1011 C6H13+ 1 85.1012 -1.26 + 95.0854 C7H11+ 1 95.0855 -1.46 + 109.101 C8H13+ 1 109.1012 -1.28 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 67.054 171911.1 140 + 69.0697 30437.4 24 + 71.0853 278306.2 226 + 76.0755 1225623.4 999 + 81.0697 147439.7 120 + 85.1011 31049.2 25 + 95.0854 266490.6 217 + 109.101 36652 29 +// diff --git a/UFZ/MSBNK-UFZ-WANA033425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA033425AF82PH.txt new file mode 100644 index 00000000000..04249f30a74 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA033425AF82PH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA033425AF82PH +RECORD_TITLE: Lauric isopropanolamide; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lauric isopropanolamide +CH$NAME: N-(2-hydroxypropyl)dodecanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H31NO2 +CH$EXACT_MASS: 257.235479232 +CH$SMILES: CCCCCCCCCCCC(=O)NCC(C)O +CH$IUPAC: InChI=1S/C15H31NO2/c1-3-4-5-6-7-8-9-10-11-12-15(18)16-13-14(2)17/h14,17H,3-13H2,1-2H3,(H,16,18) +CH$LINK: CAS 142-54-1 +CH$LINK: CHEBI 182549 +CH$LINK: PUBCHEM CID:9903249 +CH$LINK: INCHIKEY MMBILEWCGWTAOV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8078903 +CH$LINK: COMPTOX DTXSID00861815 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.132 min +MS$FOCUSED_ION: BASE_PEAK 258.2433 +MS$FOCUSED_ION: PRECURSOR_M/Z 258.2428 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 54071488 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-9000000000-0355c9980cd1d8f96a30 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -3.61 + 69.0696 C5H9+ 1 69.0699 -3.84 + 71.0853 C5H11+ 1 71.0855 -3.21 + 76.0755 C3H10NO+ 1 76.0757 -2.37 + 81.0697 C6H9+ 1 81.0699 -2.38 + 83.0854 C6H11+ 1 83.0855 -1.75 + 85.1011 C6H13+ 1 85.1012 -1.17 + 95.0854 C7H11+ 1 95.0855 -1.14 + 109.1009 C8H13+ 1 109.1012 -2.33 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 67.054 109535.5 281 + 69.0696 18811.7 48 + 71.0853 113298.6 291 + 76.0755 388863.9 999 + 81.0697 71531.8 183 + 83.0854 9964.7 25 + 85.1011 10273 26 + 95.0854 118030.7 303 + 109.1009 17043.5 43 +// diff --git a/UFZ/MSBNK-UFZ-WANA033811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA033811C9CFPH.txt new file mode 100644 index 00000000000..593b9c5ae45 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA033811C9CFPH.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-UFZ-WANA033811C9CFPH +RECORD_TITLE: Pindolol; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pindolol +CH$NAME: 1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H20N2O2 +CH$EXACT_MASS: 248.15247788 +CH$SMILES: CC(C)NCC(O)COC1=CC=CC2=C1C=CN2 +CH$IUPAC: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 +CH$LINK: CAS 28813-39-0 +CH$LINK: CHEBI 8214 +CH$LINK: KEGG D00513 +CH$LINK: PUBCHEM CID:4828 +CH$LINK: INCHIKEY JZQKKSLKJUAGIC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4662 +CH$LINK: COMPTOX DTXSID8023476 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.883 min +MS$FOCUSED_ION: BASE_PEAK 235.1815 +MS$FOCUSED_ION: PRECURSOR_M/Z 249.1598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9462054 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01ba-2930000000-fe2ba41b16e9dc01dd78 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -2.96 + 58.065 C3H8N+ 1 58.0651 -2.64 + 60.0806 C3H10N+ 1 60.0808 -2.36 + 72.0808 C4H10N+ 1 72.0808 -0.1 + 74.06 C3H8NO+ 1 74.06 0.1 + 86.0965 C5H12N+ 1 86.0964 1.43 + 98.0966 C6H12N+ 1 98.0964 1.45 + 100.1122 C6H14N+ 1 100.1121 1.4 + 116.1071 C6H14NO+ 1 116.107 1.28 + 118.0652 C8H8N+ 1 118.0651 0.79 + 130.0652 C9H8N+ 1 130.0651 0.86 + 132.0447 C8H6NO+ 1 132.0444 2.08 + 132.1021 C6H14NO2+ 1 132.1019 1.12 + 134.0602 C8H8NO+ 1 134.06 1.36 + 144.081 C10H10N+ 1 144.0808 1.69 + 146.0602 C9H8NO+ 1 146.06 1.41 + 154.0654 C11H8N+ 1 154.0651 1.52 + 160.076 C10H10NO+ 1 160.0757 2.05 + 172.076 C11H10NO+ 1 172.0757 1.54 + 176.1071 C11H14NO+ 1 176.107 0.4 + 188.1072 C12H14NO+ 1 188.107 1.05 + 190.0867 C11H12NO2+ 1 190.0863 2.31 + 207.1132 C11H15N2O2+ 1 207.1128 1.73 + 214.123 C14H16NO+ 1 214.1226 1.91 + 231.1497 C14H19N2O+ 1 231.1492 2.18 + 249.1601 C14H21N2O2+ 1 249.1598 1.58 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 56.0493 35656.4 24 + 58.065 57011.7 39 + 60.0806 4248 2 + 72.0808 201665.9 138 + 74.06 158687 109 + 86.0965 31292.9 21 + 98.0966 213994.7 147 + 100.1122 7253.3 4 + 116.1071 1454055.1 999 + 118.0652 21312.1 14 + 130.0652 8658.3 5 + 132.0447 7580.5 5 + 132.1021 3699.7 2 + 134.0602 108565.8 74 + 144.081 50155.9 34 + 146.0602 228001.9 156 + 154.0654 1753.3 1 + 160.076 15572.1 10 + 172.076 466665.9 320 + 176.1071 3564.1 2 + 188.1072 1999.4 1 + 190.0867 1624.1 1 + 207.1132 36454.8 25 + 214.123 1957.4 1 + 231.1497 5412.8 3 + 249.1601 950538.6 653 +// diff --git a/UFZ/MSBNK-UFZ-WANA033813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA033813D9F1PH.txt new file mode 100644 index 00000000000..fc8283eaaad --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA033813D9F1PH.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-UFZ-WANA033813D9F1PH +RECORD_TITLE: Pindolol; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pindolol +CH$NAME: 1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H20N2O2 +CH$EXACT_MASS: 248.15247788 +CH$SMILES: CC(C)NCC(O)COC1=CC=CC2=C1C=CN2 +CH$IUPAC: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 +CH$LINK: CAS 28813-39-0 +CH$LINK: CHEBI 8214 +CH$LINK: KEGG D00513 +CH$LINK: PUBCHEM CID:4828 +CH$LINK: INCHIKEY JZQKKSLKJUAGIC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4662 +CH$LINK: COMPTOX DTXSID8023476 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.883 min +MS$FOCUSED_ION: BASE_PEAK 235.1815 +MS$FOCUSED_ION: PRECURSOR_M/Z 249.1598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9462054 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01b9-3900000000-6b2c7bf5a0d7eaf80ebb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -2.96 + 58.065 C3H8N+ 1 58.0651 -2.51 + 60.0807 C3H10N+ 1 60.0808 -1.85 + 72.0808 C4H10N+ 1 72.0808 -0.1 + 74.06 C3H8NO+ 1 74.06 -0.11 + 84.0808 C5H10N+ 1 84.0808 0.45 + 86.0965 C5H12N+ 1 86.0964 0.46 + 98.0966 C6H12N+ 1 98.0964 1.3 + 100.1122 C6H14N+ 1 100.1121 1.25 + 116.1071 C6H14NO+ 1 116.107 1.09 + 118.0652 C8H8N+ 1 118.0651 0.27 + 130.0653 C9H8N+ 1 130.0651 1.33 + 132.0446 C8H6NO+ 1 132.0444 1.27 + 132.081 C9H10N+ 1 132.0808 1.43 + 133.0525 C8H7NO+ 1 133.0522 2.06 + 134.0602 C8H8NO+ 1 134.06 1.25 + 144.081 C10H10N+ 1 144.0808 1.47 + 145.065 C10H9O+ 1 145.0648 1.4 + 146.0603 C9H8NO+ 1 146.06 1.51 + 154.0654 C11H8N+ 1 154.0651 2.02 + 160.076 C10H10NO+ 1 160.0757 1.95 + 172.0759 C11H10NO+ 1 172.0757 1.27 + 188.1069 C12H14NO+ 1 188.107 -0.57 + 207.1129 C11H15N2O2+ 1 207.1128 0.48 + 249.1602 C14H21N2O2+ 1 249.1598 1.64 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 56.0493 120599.6 68 + 58.065 115482.2 65 + 60.0807 8941.6 5 + 72.0808 427462.2 242 + 74.06 370920.6 210 + 84.0808 3498.5 1 + 86.0965 28621.9 16 + 98.0966 333721.5 189 + 100.1122 34961.6 19 + 116.1071 1761764.1 999 + 118.0652 45666.3 25 + 130.0653 20852.7 11 + 132.0446 24699.3 14 + 132.081 4592 2 + 133.0525 5577.8 3 + 134.0602 266297.7 151 + 144.081 210455.3 119 + 145.065 3955.7 2 + 146.0603 325684.1 184 + 154.0654 5429.9 3 + 160.076 35705.1 20 + 172.0759 561744.4 318 + 188.1069 2744.5 1 + 207.1129 18765.9 10 + 249.1602 216663.8 122 +// diff --git a/UFZ/MSBNK-UFZ-WANA0338155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0338155BE0PH.txt new file mode 100644 index 00000000000..01bfde9d40e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0338155BE0PH.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-UFZ-WANA0338155BE0PH +RECORD_TITLE: Pindolol; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pindolol +CH$NAME: 1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H20N2O2 +CH$EXACT_MASS: 248.15247788 +CH$SMILES: CC(C)NCC(O)COC1=CC=CC2=C1C=CN2 +CH$IUPAC: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 +CH$LINK: CAS 28813-39-0 +CH$LINK: CHEBI 8214 +CH$LINK: KEGG D00513 +CH$LINK: PUBCHEM CID:4828 +CH$LINK: INCHIKEY JZQKKSLKJUAGIC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4662 +CH$LINK: COMPTOX DTXSID8023476 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.883 min +MS$FOCUSED_ION: BASE_PEAK 235.1815 +MS$FOCUSED_ION: PRECURSOR_M/Z 249.1598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9462054 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00xr-5900000000-102f32e6cf9aecad0f2c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -2.83 + 58.065 C3H8N+ 1 58.0651 -2.58 + 60.0807 C3H10N+ 1 60.0808 -1.28 + 72.0808 C4H10N+ 1 72.0808 0.11 + 74.06 C3H8NO+ 1 74.06 0.1 + 84.0808 C5H10N+ 1 84.0808 0.45 + 86.0965 C5H12N+ 1 86.0964 0.72 + 98.0966 C6H12N+ 1 98.0964 1.45 + 100.1122 C6H14N+ 1 100.1121 1.56 + 116.1071 C6H14NO+ 1 116.107 1.35 + 118.0652 C8H8N+ 1 118.0651 0.92 + 130.0654 C9H8N+ 1 130.0651 1.92 + 132.0446 C8H6NO+ 1 132.0444 1.62 + 132.081 C9H10N+ 1 132.0808 1.78 + 133.0524 C8H7NO+ 1 133.0522 1.37 + 134.0603 C8H8NO+ 1 134.06 1.59 + 144.081 C10H10N+ 1 144.0808 1.79 + 145.0649 C10H9O+ 1 145.0648 1.08 + 146.0603 C9H8NO+ 1 146.06 1.62 + 154.0656 C11H8N+ 1 154.0651 3.21 + 160.076 C10H10NO+ 1 160.0757 1.95 + 172.076 C11H10NO+ 1 172.0757 1.63 + 176.1071 C11H14NO+ 1 176.107 0.84 + 207.1131 C11H15N2O2+ 1 207.1128 1.36 + 249.1604 C14H21N2O2+ 1 249.1598 2.68 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 56.0493 253995.6 173 + 58.065 141999.1 97 + 60.0807 5618.6 3 + 72.0808 558530.6 381 + 74.06 626488 428 + 84.0808 8635 5 + 86.0965 17896.9 12 + 98.0966 322315.4 220 + 100.1122 68827.5 47 + 116.1071 1460882 999 + 118.0652 109682.1 75 + 130.0654 35553 24 + 132.0446 42649 29 + 132.081 16478.5 11 + 133.0524 14524.7 9 + 134.0603 394540.3 269 + 144.081 445871.3 304 + 145.0649 8569.9 5 + 146.0603 350588.5 239 + 154.0656 10710.9 7 + 160.076 42478.4 29 + 172.076 428192.8 292 + 176.1071 3268.1 2 + 207.1131 4846 3 + 249.1604 30610.1 20 +// diff --git a/UFZ/MSBNK-UFZ-WANA0338213166PH.txt b/UFZ/MSBNK-UFZ-WANA0338213166PH.txt new file mode 100644 index 00000000000..4cf2c0c5b92 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0338213166PH.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-UFZ-WANA0338213166PH +RECORD_TITLE: Pindolol; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pindolol +CH$NAME: 1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H20N2O2 +CH$EXACT_MASS: 248.15247788 +CH$SMILES: CC(C)NCC(O)COC1=CC=CC2=C1C=CN2 +CH$IUPAC: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 +CH$LINK: CAS 28813-39-0 +CH$LINK: CHEBI 8214 +CH$LINK: KEGG D00513 +CH$LINK: PUBCHEM CID:4828 +CH$LINK: INCHIKEY JZQKKSLKJUAGIC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4662 +CH$LINK: COMPTOX DTXSID8023476 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.051 min +MS$FOCUSED_ION: BASE_PEAK 152.144 +MS$FOCUSED_ION: PRECURSOR_M/Z 249.1598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14101574 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00xr-5900000000-b685f6eed32e92468061 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.59 + 58.0649 C3H8N+ 1 58.0651 -3.06 + 60.0806 C3H10N+ 1 60.0808 -3.22 + 72.0807 C4H10N+ 1 72.0808 -0.65 + 74.06 C3H8NO+ 1 74.06 -0.54 + 84.0808 C5H10N+ 1 84.0808 0.03 + 86.0964 C5H12N+ 1 86.0964 0.12 + 91.0544 C7H7+ 1 91.0542 1.36 + 98.0965 C6H12N+ 1 98.0964 0.76 + 100.1121 C6H14N+ 1 100.1121 0.66 + 104.0495 C7H6N+ 1 104.0495 0.24 + 106.0653 C7H8N+ 1 106.0651 1.31 + 115.0546 C9H7+ 1 115.0542 3.24 + 116.1071 C6H14NO+ 1 116.107 0.71 + 117.0574 C8H7N+ 1 117.0573 1.2 + 117.0699 C9H9+ 1 117.0699 0.26 + 118.0652 C8H8N+ 1 118.0651 0.34 + 130.0653 C9H8N+ 1 130.0651 1.23 + 132.0445 C8H6NO+ 1 132.0444 1.05 + 132.0809 C9H10N+ 1 132.0808 0.76 + 133.0524 C8H7NO+ 1 133.0522 1.05 + 134.0602 C8H8NO+ 1 134.06 0.93 + 143.0731 C10H9N+ 1 143.073 1.29 + 144.0809 C10H10N+ 1 144.0808 0.96 + 145.0648 C10H9O+ 1 145.0648 0.36 + 146.0602 C9H8NO+ 1 146.06 0.8 + 154.0653 C11H8N+ 1 154.0651 0.84 + 155.0605 C10H7N2+ 1 155.0604 0.84 + 157.052 C10H7NO+ 1 157.0522 -1.48 + 160.0758 C10H10NO+ 1 160.0757 0.64 + 170.0596 C11H8NO+ 1 170.06 -2.59 + 171.068 C11H9NO+ 1 171.0679 0.82 + 172.0758 C11H10NO+ 1 172.0757 0.81 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 56.0493 242441.8 435 + 58.0649 87340.7 156 + 60.0806 3034.6 5 + 72.0807 326883.7 586 + 74.06 450234.9 807 + 84.0808 8913.2 15 + 86.0964 7564.7 13 + 91.0544 3389.6 6 + 98.0965 130013.7 233 + 100.1121 68269.4 122 + 104.0495 6934 12 + 106.0653 17954.5 32 + 115.0546 3630.7 6 + 116.1071 556768.6 999 + 117.0574 8060.6 14 + 117.0699 43084.9 77 + 118.0652 119244.9 213 + 130.0653 26880.4 48 + 132.0445 29221.6 52 + 132.0809 20254.5 36 + 133.0524 11777.2 21 + 134.0602 292172.1 524 + 143.0731 14269.1 25 + 144.0809 338175.4 606 + 145.0648 7825.6 14 + 146.0602 179967.4 322 + 154.0653 11007.4 19 + 155.0605 11626.3 20 + 157.052 4939 8 + 160.0758 22060.5 39 + 170.0596 3596.5 6 + 171.068 4320.2 7 + 172.0758 141066.3 253 +// diff --git a/UFZ/MSBNK-UFZ-WANA0338237762PH.txt b/UFZ/MSBNK-UFZ-WANA0338237762PH.txt new file mode 100644 index 00000000000..ed80a207a84 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0338237762PH.txt @@ -0,0 +1,114 @@ +ACCESSION: MSBNK-UFZ-WANA0338237762PH +RECORD_TITLE: Pindolol; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pindolol +CH$NAME: 1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H20N2O2 +CH$EXACT_MASS: 248.15247788 +CH$SMILES: CC(C)NCC(O)COC1=CC=CC2=C1C=CN2 +CH$IUPAC: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 +CH$LINK: CAS 28813-39-0 +CH$LINK: CHEBI 8214 +CH$LINK: KEGG D00513 +CH$LINK: PUBCHEM CID:4828 +CH$LINK: INCHIKEY JZQKKSLKJUAGIC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4662 +CH$LINK: COMPTOX DTXSID8023476 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.051 min +MS$FOCUSED_ION: BASE_PEAK 152.144 +MS$FOCUSED_ION: PRECURSOR_M/Z 249.1598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14101574 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0600-6900000000-da2d9e3f875d7190ab96 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.86 + 58.0649 C3H8N+ 1 58.0651 -3.32 + 60.0806 C3H10N+ 1 60.0808 -3.6 + 72.0807 C4H10N+ 1 72.0808 -0.86 + 74.06 C3H8NO+ 1 74.06 -0.75 + 84.0808 C5H10N+ 1 84.0808 -0.06 + 91.0543 C7H7+ 1 91.0542 0.77 + 98.0965 C6H12N+ 1 98.0964 0.76 + 100.1121 C6H14N+ 1 100.1121 0.51 + 104.0496 C7H6N+ 1 104.0495 0.98 + 106.0652 C7H8N+ 1 106.0651 0.88 + 107.0492 C7H7O+ 1 107.0491 0.21 + 115.0543 C9H7+ 1 115.0542 0.53 + 116.0495 C8H6N+ 1 116.0495 0.42 + 116.107 C6H14NO+ 1 116.107 0.51 + 117.0574 C8H7N+ 1 117.0573 1.07 + 117.0699 C9H9+ 1 117.0699 0.32 + 118.0652 C8H8N+ 1 118.0651 0.28 + 130.0652 C9H8N+ 1 130.0651 0.76 + 132.0444 C8H6NO+ 1 132.0444 0.13 + 132.0809 C9H10N+ 1 132.0808 0.76 + 133.0523 C8H7NO+ 1 133.0522 0.93 + 134.0601 C8H8NO+ 1 134.06 0.59 + 143.073 C10H9N+ 1 143.073 0.55 + 144.0809 C10H10N+ 1 144.0808 0.64 + 145.0649 C10H9O+ 1 145.0648 0.89 + 146.0601 C9H8NO+ 1 146.06 0.59 + 154.0654 C11H8N+ 1 154.0651 1.53 + 155.0604 C10H7N2+ 1 155.0604 0.35 + 157.0523 C10H7NO+ 1 157.0522 0.56 + 160.0758 C10H10NO+ 1 160.0757 0.93 + 170.0595 C11H8NO+ 1 170.06 -2.95 + 171.0679 C11H9NO+ 1 171.0679 0.46 + 172.0758 C11H10NO+ 1 172.0757 0.37 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 56.0493 241124.1 759 + 58.0649 74306.1 233 + 60.0806 2215.4 6 + 72.0807 215990.3 680 + 74.06 317287.1 999 + 84.0808 9021.2 28 + 91.0543 17305.8 54 + 98.0965 56346.6 177 + 100.1121 60417.1 190 + 104.0496 17740.6 55 + 106.0652 31184.8 98 + 107.0492 9142.4 28 + 115.0543 10037 31 + 116.0495 13107.8 41 + 116.107 228251.6 718 + 117.0574 17065 53 + 117.0699 57388.5 180 + 118.0652 136977.6 431 + 130.0652 18513.7 58 + 132.0444 24458 77 + 132.0809 17332.6 54 + 133.0523 16566.2 52 + 134.0601 239199.8 753 + 143.073 23045.7 72 + 144.0809 253550.2 798 + 145.0649 5206.9 16 + 146.0601 96549.5 303 + 154.0654 9194.5 28 + 155.0604 17639.7 55 + 157.0523 8032.3 25 + 160.0758 11567.1 36 + 170.0595 2203.5 6 + 171.0679 3633.1 11 + 172.0758 48019.6 151 +// diff --git a/UFZ/MSBNK-UFZ-WANA033825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA033825AF82PH.txt new file mode 100644 index 00000000000..ac156b8c951 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA033825AF82PH.txt @@ -0,0 +1,114 @@ +ACCESSION: MSBNK-UFZ-WANA033825AF82PH +RECORD_TITLE: Pindolol; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pindolol +CH$NAME: 1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H20N2O2 +CH$EXACT_MASS: 248.15247788 +CH$SMILES: CC(C)NCC(O)COC1=CC=CC2=C1C=CN2 +CH$IUPAC: InChI=1S/C14H20N2O2/c1-10(2)16-8-11(17)9-18-14-5-3-4-13-12(14)6-7-15-13/h3-7,10-11,15-17H,8-9H2,1-2H3 +CH$LINK: CAS 28813-39-0 +CH$LINK: CHEBI 8214 +CH$LINK: KEGG D00513 +CH$LINK: PUBCHEM CID:4828 +CH$LINK: INCHIKEY JZQKKSLKJUAGIC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4662 +CH$LINK: COMPTOX DTXSID8023476 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-260 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.051 min +MS$FOCUSED_ION: BASE_PEAK 152.144 +MS$FOCUSED_ION: PRECURSOR_M/Z 249.1598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14101574 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-060r-5900000000-c862f5505b02179e216d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.66 + 58.0649 C3H8N+ 1 58.0651 -3.13 + 72.0807 C4H10N+ 1 72.0808 -0.54 + 74.06 C3H8NO+ 1 74.06 -0.54 + 84.0808 C5H10N+ 1 84.0808 0.66 + 86.0963 C5H12N+ 1 86.0964 -1.39 + 91.0543 C7H7+ 1 91.0542 0.61 + 98.0965 C6H12N+ 1 98.0964 0.53 + 100.1122 C6H14N+ 1 100.1121 0.89 + 104.0496 C7H6N+ 1 104.0495 1.12 + 106.0652 C7H8N+ 1 106.0651 0.95 + 107.0492 C7H7O+ 1 107.0491 0.71 + 115.0543 C9H7+ 1 115.0542 0.86 + 116.0495 C8H6N+ 1 116.0495 0.55 + 116.1071 C6H14NO+ 1 116.107 0.77 + 117.0574 C8H7N+ 1 117.0573 0.8 + 117.07 C9H9+ 1 117.0699 0.65 + 118.0652 C8H8N+ 1 118.0651 0.54 + 129.0702 C10H9+ 1 129.0699 2.52 + 130.0652 C9H8N+ 1 130.0651 0.53 + 132.0445 C8H6NO+ 1 132.0444 1.17 + 132.081 C9H10N+ 1 132.0808 1.68 + 133.0524 C8H7NO+ 1 133.0522 1.05 + 134.0602 C8H8NO+ 1 134.06 0.82 + 143.0731 C10H9N+ 1 143.073 1.29 + 144.0809 C10H10N+ 1 144.0808 0.86 + 145.0649 C10H9O+ 1 145.0648 0.78 + 146.0602 C9H8NO+ 1 146.06 0.9 + 154.0652 C11H8N+ 1 154.0651 0.44 + 155.0605 C10H7N2+ 1 155.0604 0.55 + 157.0524 C10H7NO+ 1 157.0522 1.24 + 160.0757 C10H10NO+ 1 160.0757 -0.22 + 170.0601 C11H8NO+ 1 170.06 0.1 + 172.0758 C11H10NO+ 1 172.0757 0.64 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 56.0493 179441.7 922 + 58.0649 59052.9 303 + 72.0807 121591.4 624 + 74.06 194427.5 999 + 84.0808 8054.9 41 + 86.0963 1735.3 8 + 91.0543 30604.6 157 + 98.0965 18226.8 93 + 100.1122 39600.4 203 + 104.0496 23878 122 + 106.0652 43159 221 + 107.0492 13784.5 70 + 115.0543 17053.1 87 + 116.0495 23475.3 120 + 116.1071 85003.8 436 + 117.0574 30698.1 157 + 117.07 55776.4 286 + 118.0652 120483 619 + 129.0702 2110.3 10 + 130.0652 13993.3 71 + 132.0445 16460.7 84 + 132.081 11435.2 58 + 133.0524 16009.9 82 + 134.0602 165452.7 850 + 143.0731 30007.2 154 + 144.0809 141755.7 728 + 145.0649 5979.3 30 + 146.0602 44515.6 228 + 154.0652 6105.4 31 + 155.0605 19499.2 100 + 157.0524 4515 23 + 160.0757 4193.6 21 + 170.0601 2969.2 15 + 172.0758 12173.8 62 +// diff --git a/UFZ/MSBNK-UFZ-WANA034301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA034301AD6CPH.txt new file mode 100644 index 00000000000..b08e7f462fe --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA034301AD6CPH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA034301AD6CPH +RECORD_TITLE: Chloroxuron; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Chloroxuron +CH$NAME: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H15ClN2O2 +CH$EXACT_MASS: 290.0822054 +CH$SMILES: CN(C)C(=O)NC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1 +CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) +CH$LINK: CAS 1982-47-4 +CH$LINK: CHEBI 82200 +CH$LINK: PUBCHEM CID:16115 +CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15299 +CH$LINK: COMPTOX DTXSID7040287 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.574 min +MS$FOCUSED_ION: BASE_PEAK 291.0906 +MS$FOCUSED_ION: PRECURSOR_M/Z 291.0895 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17668632 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0090000000-df2722083acb5d458a26 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0442 C3H6NO+ 1 72.0444 -2.16 + 291.0895 C15H16ClN2O2+ 1 291.0895 0.15 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 72.0442 6082.4 5 + 291.0895 1205265.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA034303B085PH.txt b/UFZ/MSBNK-UFZ-WANA034303B085PH.txt new file mode 100644 index 00000000000..b89b748bdbf --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA034303B085PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA034303B085PH +RECORD_TITLE: Chloroxuron; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Chloroxuron +CH$NAME: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H15ClN2O2 +CH$EXACT_MASS: 290.0822054 +CH$SMILES: CN(C)C(=O)NC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1 +CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) +CH$LINK: CAS 1982-47-4 +CH$LINK: CHEBI 82200 +CH$LINK: PUBCHEM CID:16115 +CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15299 +CH$LINK: COMPTOX DTXSID7040287 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.574 min +MS$FOCUSED_ION: BASE_PEAK 291.0906 +MS$FOCUSED_ION: PRECURSOR_M/Z 291.0895 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17668632 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0090000000-a416961c04287728a24a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0442 C3H6NO+ 1 72.0444 -2.26 + 291.0897 C15H16ClN2O2+ 1 291.0895 0.77 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 72.0442 29073.4 102 + 291.0897 282987.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA034305070APH.txt b/UFZ/MSBNK-UFZ-WANA034305070APH.txt new file mode 100644 index 00000000000..f95b0cc6bf0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA034305070APH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA034305070APH +RECORD_TITLE: Chloroxuron; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Chloroxuron +CH$NAME: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H15ClN2O2 +CH$EXACT_MASS: 290.0822054 +CH$SMILES: CN(C)C(=O)NC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1 +CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) +CH$LINK: CAS 1982-47-4 +CH$LINK: CHEBI 82200 +CH$LINK: PUBCHEM CID:16115 +CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15299 +CH$LINK: COMPTOX DTXSID7040287 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.574 min +MS$FOCUSED_ION: BASE_PEAK 291.0906 +MS$FOCUSED_ION: PRECURSOR_M/Z 291.0895 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17668632 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-006x-8090000000-a5c655527e61bc5070e3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0444 C3H6NO+ 1 72.0444 0.38 + 291.0903 C15H16ClN2O2+ 1 291.0895 2.87 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 72.0444 4936.4 925 + 291.0903 5330.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0343213166PH.txt b/UFZ/MSBNK-UFZ-WANA0343213166PH.txt new file mode 100644 index 00000000000..0f0aa31452b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0343213166PH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA0343213166PH +RECORD_TITLE: Chloroxuron; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Chloroxuron +CH$NAME: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H15ClN2O2 +CH$EXACT_MASS: 290.0822054 +CH$SMILES: CN(C)C(=O)NC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1 +CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) +CH$LINK: CAS 1982-47-4 +CH$LINK: CHEBI 82200 +CH$LINK: PUBCHEM CID:16115 +CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15299 +CH$LINK: COMPTOX DTXSID7040287 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.585 min +MS$FOCUSED_ION: BASE_PEAK 291.0906 +MS$FOCUSED_ION: PRECURSOR_M/Z 291.0895 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13012076 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9000000000-06c12a0abd75eda291dd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0443 C3H6NO+ 1 72.0444 -1.59 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 72.0443 473816.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0343237762PH.txt b/UFZ/MSBNK-UFZ-WANA0343237762PH.txt new file mode 100644 index 00000000000..c52b4f2679e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0343237762PH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA0343237762PH +RECORD_TITLE: Chloroxuron; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Chloroxuron +CH$NAME: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H15ClN2O2 +CH$EXACT_MASS: 290.0822054 +CH$SMILES: CN(C)C(=O)NC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1 +CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) +CH$LINK: CAS 1982-47-4 +CH$LINK: CHEBI 82200 +CH$LINK: PUBCHEM CID:16115 +CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15299 +CH$LINK: COMPTOX DTXSID7040287 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.585 min +MS$FOCUSED_ION: BASE_PEAK 291.0906 +MS$FOCUSED_ION: PRECURSOR_M/Z 291.0895 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13012076 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9000000000-06c12a0abd75eda291dd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0443 C3H6NO+ 1 72.0444 -1.16 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 72.0443 15005.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA034325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA034325AF82PH.txt new file mode 100644 index 00000000000..bd6acd8e3d3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA034325AF82PH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA034325AF82PH +RECORD_TITLE: Chloroxuron; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Chloroxuron +CH$NAME: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H15ClN2O2 +CH$EXACT_MASS: 290.0822054 +CH$SMILES: CN(C)C(=O)NC1=CC=C(OC2=CC=C(Cl)C=C2)C=C1 +CH$IUPAC: InChI=1S/C15H15ClN2O2/c1-18(2)15(19)17-12-5-9-14(10-6-12)20-13-7-3-11(16)4-8-13/h3-10H,1-2H3,(H,17,19) +CH$LINK: CAS 1982-47-4 +CH$LINK: CHEBI 82200 +CH$LINK: PUBCHEM CID:16115 +CH$LINK: INCHIKEY IVUXTESCPZUGJC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15299 +CH$LINK: COMPTOX DTXSID7040287 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.585 min +MS$FOCUSED_ION: BASE_PEAK 291.0906 +MS$FOCUSED_ION: PRECURSOR_M/Z 291.0895 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13012076 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9000000000-586ecde3521d8dfbfb8f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0445 C3H6NO+ 1 72.0444 1.48 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 72.0445 3654.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA034801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA034801AD6CPH.txt new file mode 100644 index 00000000000..ea51c5246e1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA034801AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA034801AD6CPH +RECORD_TITLE: Lenacil; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lenacil +CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H18N2O2 +CH$EXACT_MASS: 234.136827816 +CH$SMILES: O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1 +CH$IUPAC: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) +CH$LINK: CAS 2164-08-1 +CH$LINK: CHEBI 6407 +CH$LINK: KEGG C11200 +CH$LINK: PUBCHEM CID:16559 +CH$LINK: INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15699 +CH$LINK: COMPTOX DTXSID9042093 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.070 min +MS$FOCUSED_ION: BASE_PEAK 278.1061 +MS$FOCUSED_ION: PRECURSOR_M/Z 235.1441 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5187575 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0190000000-e4c5b4bd548b1fabc118 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 153.066 C7H9N2O2+ 1 153.0659 1.24 + 235.1443 C13H19N2O2+ 1 235.1441 0.86 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 153.066 132577.7 214 + 235.1443 616354.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA034803B085PH.txt b/UFZ/MSBNK-UFZ-WANA034803B085PH.txt new file mode 100644 index 00000000000..d9d41751e7f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA034803B085PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA034803B085PH +RECORD_TITLE: Lenacil; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lenacil +CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H18N2O2 +CH$EXACT_MASS: 234.136827816 +CH$SMILES: O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1 +CH$IUPAC: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) +CH$LINK: CAS 2164-08-1 +CH$LINK: CHEBI 6407 +CH$LINK: KEGG C11200 +CH$LINK: PUBCHEM CID:16559 +CH$LINK: INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15699 +CH$LINK: COMPTOX DTXSID9042093 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.070 min +MS$FOCUSED_ION: BASE_PEAK 278.1061 +MS$FOCUSED_ION: PRECURSOR_M/Z 235.1441 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5187575 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udr-0970000000-f1ffe45214bacd89e152 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 153.0662 C7H9N2O2+ 1 153.0659 2.04 + 235.1444 C13H19N2O2+ 1 235.1441 1.44 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 153.0662 248067 999 + 235.1444 220334.5 887 +// diff --git a/UFZ/MSBNK-UFZ-WANA034805070APH.txt b/UFZ/MSBNK-UFZ-WANA034805070APH.txt new file mode 100644 index 00000000000..23589f96abc --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA034805070APH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA034805070APH +RECORD_TITLE: Lenacil; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lenacil +CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H18N2O2 +CH$EXACT_MASS: 234.136827816 +CH$SMILES: O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1 +CH$IUPAC: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) +CH$LINK: CAS 2164-08-1 +CH$LINK: CHEBI 6407 +CH$LINK: KEGG C11200 +CH$LINK: PUBCHEM CID:16559 +CH$LINK: INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15699 +CH$LINK: COMPTOX DTXSID9042093 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.070 min +MS$FOCUSED_ION: BASE_PEAK 278.1061 +MS$FOCUSED_ION: PRECURSOR_M/Z 235.1441 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5187575 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0910000000-f375280a7ae369c1587b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 153.0662 C7H9N2O2+ 1 153.0659 2.34 + 235.1446 C13H19N2O2+ 1 235.1441 2.09 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 153.0662 304262.4 999 + 235.1446 38711 127 +// diff --git a/UFZ/MSBNK-UFZ-WANA034811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA034811C9CFPH.txt new file mode 100644 index 00000000000..e8a50e512f3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA034811C9CFPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA034811C9CFPH +RECORD_TITLE: Lenacil; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lenacil +CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H18N2O2 +CH$EXACT_MASS: 234.136827816 +CH$SMILES: O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1 +CH$IUPAC: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) +CH$LINK: CAS 2164-08-1 +CH$LINK: CHEBI 6407 +CH$LINK: KEGG C11200 +CH$LINK: PUBCHEM CID:16559 +CH$LINK: INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15699 +CH$LINK: COMPTOX DTXSID9042093 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.056 min +MS$FOCUSED_ION: BASE_PEAK 278.106 +MS$FOCUSED_ION: PRECURSOR_M/Z 235.1441 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7905838 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0900000000-fa68218e723d8e35f704 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -2.7 + 83.0857 C6H11+ 1 83.0855 1.61 + 153.0661 C7H9N2O2+ 1 153.0659 1.68 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 55.0541 5886.6 4 + 83.0857 22851.4 16 + 153.0661 1415279.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA034813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA034813D9F1PH.txt new file mode 100644 index 00000000000..50d0d90a77a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA034813D9F1PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA034813D9F1PH +RECORD_TITLE: Lenacil; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lenacil +CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H18N2O2 +CH$EXACT_MASS: 234.136827816 +CH$SMILES: O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1 +CH$IUPAC: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) +CH$LINK: CAS 2164-08-1 +CH$LINK: CHEBI 6407 +CH$LINK: KEGG C11200 +CH$LINK: PUBCHEM CID:16559 +CH$LINK: INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15699 +CH$LINK: COMPTOX DTXSID9042093 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.056 min +MS$FOCUSED_ION: BASE_PEAK 278.106 +MS$FOCUSED_ION: PRECURSOR_M/Z 235.1441 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7905838 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0900000000-fe4f24440fb63f373146 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -1.66 + 82.0654 C5H8N+ 1 82.0651 2.95 + 83.0857 C6H11+ 1 83.0855 2.52 + 110.0602 C6H8NO+ 1 110.06 1 + 135.0559 C7H7N2O+ 1 135.0553 4.88 + 136.0398 C7H6NO2+ 1 136.0393 3.42 + 153.0662 C7H9N2O2+ 1 153.0659 2.48 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 55.0541 5391.1 6 + 82.0654 1686.4 2 + 83.0857 14632.7 17 + 110.0602 1953.7 2 + 135.0559 2280.8 2 + 136.0398 5213.3 6 + 153.0662 819214.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0348155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0348155BE0PH.txt new file mode 100644 index 00000000000..a527273edc8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0348155BE0PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA0348155BE0PH +RECORD_TITLE: Lenacil; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lenacil +CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H18N2O2 +CH$EXACT_MASS: 234.136827816 +CH$SMILES: O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1 +CH$IUPAC: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) +CH$LINK: CAS 2164-08-1 +CH$LINK: CHEBI 6407 +CH$LINK: KEGG C11200 +CH$LINK: PUBCHEM CID:16559 +CH$LINK: INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15699 +CH$LINK: COMPTOX DTXSID9042093 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.056 min +MS$FOCUSED_ION: BASE_PEAK 278.106 +MS$FOCUSED_ION: PRECURSOR_M/Z 235.1441 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7905838 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0900000000-57d7573b910983aff585 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.55 + 82.0653 C5H8N+ 1 82.0651 1.65 + 83.0858 C6H11+ 1 83.0855 2.8 + 110.0605 C6H8NO+ 1 110.06 4.12 + 135.0556 C7H7N2O+ 1 135.0553 2.39 + 136.0396 C7H6NO2+ 1 136.0393 2.3 + 153.0663 C7H9N2O2+ 1 153.0659 2.68 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 55.0542 5885.3 12 + 82.0653 3964.1 8 + 83.0858 10536.2 22 + 110.0605 5438.7 11 + 135.0556 8023 17 + 136.0396 15750.9 33 + 153.0663 469417.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0348213166PH.txt b/UFZ/MSBNK-UFZ-WANA0348213166PH.txt new file mode 100644 index 00000000000..ff7c8c67046 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0348213166PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA0348213166PH +RECORD_TITLE: Lenacil; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lenacil +CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H18N2O2 +CH$EXACT_MASS: 234.136827816 +CH$SMILES: O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1 +CH$IUPAC: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) +CH$LINK: CAS 2164-08-1 +CH$LINK: CHEBI 6407 +CH$LINK: KEGG C11200 +CH$LINK: PUBCHEM CID:16559 +CH$LINK: INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15699 +CH$LINK: COMPTOX DTXSID9042093 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.072 min +MS$FOCUSED_ION: BASE_PEAK 278.1061 +MS$FOCUSED_ION: PRECURSOR_M/Z 235.1441 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4436803.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0900000000-96ee4c176f8887c42d9d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -1.05 + 82.0654 C5H8N+ 1 82.0651 2.9 + 83.0857 C6H11+ 1 83.0855 2.56 + 108.0441 C6H6NO+ 1 108.0444 -2.73 + 109.0764 C6H9N2+ 1 109.076 3.46 + 110.0604 C6H8NO+ 1 110.06 3.21 + 135.0557 C7H7N2O+ 1 135.0553 3.21 + 136.0397 C7H6NO2+ 1 136.0393 3 + 153.0663 C7H9N2O2+ 1 153.0659 2.89 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 55.0542 18339.1 20 + 82.0654 38859.8 42 + 83.0857 22349.9 24 + 108.0441 1359 1 + 109.0764 3630.6 4 + 110.0604 41737.9 46 + 135.0557 58292.9 64 + 136.0397 101974.4 112 + 153.0663 903801 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0348237762PH.txt b/UFZ/MSBNK-UFZ-WANA0348237762PH.txt new file mode 100644 index 00000000000..6668c60534a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0348237762PH.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-UFZ-WANA0348237762PH +RECORD_TITLE: Lenacil; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lenacil +CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H18N2O2 +CH$EXACT_MASS: 234.136827816 +CH$SMILES: O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1 +CH$IUPAC: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) +CH$LINK: CAS 2164-08-1 +CH$LINK: CHEBI 6407 +CH$LINK: KEGG C11200 +CH$LINK: PUBCHEM CID:16559 +CH$LINK: INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15699 +CH$LINK: COMPTOX DTXSID9042093 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.072 min +MS$FOCUSED_ION: BASE_PEAK 278.1061 +MS$FOCUSED_ION: PRECURSOR_M/Z 235.1441 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4436803.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-1900000000-f8ba3ff1350ad44e2d93 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -1.19 + 65.0389 C5H5+ 1 65.0386 4.36 + 67.0419 C4H5N+ 1 67.0417 3.72 + 80.0496 C5H6N+ 1 80.0495 1.23 + 82.0654 C5H8N+ 1 82.0651 2.99 + 83.0858 C6H11+ 1 83.0855 2.93 + 109.0763 C6H9N2+ 1 109.076 2.55 + 110.0604 C6H8NO+ 1 110.06 3.27 + 135.0557 C7H7N2O+ 1 135.0553 3.1 + 136.0397 C7H6NO2+ 1 136.0393 2.89 + 153.0663 C7H9N2O2+ 1 153.0659 3.09 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 55.0542 13174.7 35 + 65.0389 1189.4 3 + 67.0419 1213.7 3 + 80.0496 2762.4 7 + 82.0654 38518.6 102 + 83.0858 8161.9 21 + 109.0763 4045.8 10 + 110.0604 48389.8 128 + 135.0557 54003.7 143 + 136.0397 95204.5 253 + 153.0663 375724.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA034825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA034825AF82PH.txt new file mode 100644 index 00000000000..9209536cc99 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA034825AF82PH.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-UFZ-WANA034825AF82PH +RECORD_TITLE: Lenacil; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lenacil +CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H18N2O2 +CH$EXACT_MASS: 234.136827816 +CH$SMILES: O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1 +CH$IUPAC: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) +CH$LINK: CAS 2164-08-1 +CH$LINK: CHEBI 6407 +CH$LINK: KEGG C11200 +CH$LINK: PUBCHEM CID:16559 +CH$LINK: INCHIKEY ZTMKADLOSYKWCA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15699 +CH$LINK: COMPTOX DTXSID9042093 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.072 min +MS$FOCUSED_ION: BASE_PEAK 278.1061 +MS$FOCUSED_ION: PRECURSOR_M/Z 235.1441 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4436803.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udr-1900000000-c0c7cf633c432c5ce6c2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.91 + 65.0386 C5H5+ 1 65.0386 0.73 + 67.0416 C4H5N+ 1 67.0417 -0.84 + 80.0497 C5H6N+ 1 80.0495 3.04 + 82.0654 C5H8N+ 1 82.0651 3.36 + 83.0858 C6H11+ 1 83.0855 3.02 + 108.0448 C6H6NO+ 1 108.0444 3.41 + 109.0762 C6H9N2+ 1 109.076 1.78 + 110.0604 C6H8NO+ 1 110.06 3.69 + 135.0557 C7H7N2O+ 1 135.0553 3.21 + 136.0398 C7H6NO2+ 1 136.0393 3.34 + 153.0664 C7H9N2O2+ 1 153.0659 3.39 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 55.0542 10785.4 63 + 65.0386 1652.2 9 + 67.0416 1316.6 7 + 80.0497 4537.1 26 + 82.0654 39241.8 229 + 83.0858 3776.5 22 + 108.0448 1392.3 8 + 109.0762 3303 19 + 110.0604 44065.5 257 + 135.0557 49078 287 + 136.0398 86288.6 504 + 153.0664 170795 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA034901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA034901AD6CPH.txt new file mode 100644 index 00000000000..4513aad5b94 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA034901AD6CPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA034901AD6CPH +RECORD_TITLE: Ametryn; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ametryn +CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H17N5S +CH$EXACT_MASS: 227.120466544 +CH$SMILES: CCNC1=NC(SC)=NC(NC(C)C)=N1 +CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +CH$LINK: CAS 834-12-8 +CH$LINK: CHEBI 22472 +CH$LINK: KEGG C18700 +CH$LINK: PUBCHEM CID:13263 +CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 12705 +CH$LINK: COMPTOX DTXSID1023869 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.663 min +MS$FOCUSED_ION: BASE_PEAK 228.1286 +MS$FOCUSED_ION: PRECURSOR_M/Z 228.1277 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 44204676 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0090000000-d7db8819ec8622e550c5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 186.0807 C6H12N5S+ 1 186.0808 -0.51 + 213.1039 C8H15N5S+ 1 213.1043 -1.92 + 228.1279 C9H18N5S+ 1 228.1277 0.68 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 186.0807 14911.8 1 + 213.1039 15318.7 1 + 228.1279 10170814 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA034903B085PH.txt b/UFZ/MSBNK-UFZ-WANA034903B085PH.txt new file mode 100644 index 00000000000..6fa86e2ff52 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA034903B085PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA034903B085PH +RECORD_TITLE: Ametryn; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ametryn +CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H17N5S +CH$EXACT_MASS: 227.120466544 +CH$SMILES: CCNC1=NC(SC)=NC(NC(C)C)=N1 +CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +CH$LINK: CAS 834-12-8 +CH$LINK: CHEBI 22472 +CH$LINK: KEGG C18700 +CH$LINK: PUBCHEM CID:13263 +CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 12705 +CH$LINK: COMPTOX DTXSID1023869 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.663 min +MS$FOCUSED_ION: BASE_PEAK 228.1286 +MS$FOCUSED_ION: PRECURSOR_M/Z 228.1277 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 44204676 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0090000000-c805d335e3ff5899fea4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 186.081 C6H12N5S+ 1 186.0808 1.13 + 213.1038 C8H15N5S+ 1 213.1043 -1.99 + 228.1279 C9H18N5S+ 1 228.1277 0.54 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 186.081 66457.6 8 + 213.1038 15811.6 1 + 228.1279 8143905 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA034905070APH.txt b/UFZ/MSBNK-UFZ-WANA034905070APH.txt new file mode 100644 index 00000000000..898a977f434 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA034905070APH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA034905070APH +RECORD_TITLE: Ametryn; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ametryn +CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H17N5S +CH$EXACT_MASS: 227.120466544 +CH$SMILES: CCNC1=NC(SC)=NC(NC(C)C)=N1 +CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +CH$LINK: CAS 834-12-8 +CH$LINK: CHEBI 22472 +CH$LINK: KEGG C18700 +CH$LINK: PUBCHEM CID:13263 +CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 12705 +CH$LINK: COMPTOX DTXSID1023869 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.663 min +MS$FOCUSED_ION: BASE_PEAK 228.1286 +MS$FOCUSED_ION: PRECURSOR_M/Z 228.1277 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 44204676 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0090000000-85809b09be2f367bba98 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.0558 C4H6N3+ 1 96.0556 1.74 + 138.1027 C7H12N3+ 1 138.1026 1.16 + 186.0809 C6H12N5S+ 1 186.0808 0.8 + 213.1034 C8H15N5S+ 1 213.1043 -4.07 + 228.1278 C9H18N5S+ 1 228.1277 0.41 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 96.0558 25143.7 3 + 138.1027 13666.5 1 + 186.0809 912382.9 109 + 213.1034 12713.3 1 + 228.1278 8333040 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA034911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA034911C9CFPH.txt new file mode 100644 index 00000000000..dffe7860d14 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA034911C9CFPH.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-UFZ-WANA034911C9CFPH +RECORD_TITLE: Ametryn; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ametryn +CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H17N5S +CH$EXACT_MASS: 227.120466544 +CH$SMILES: CCNC1=NC(SC)=NC(NC(C)C)=N1 +CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +CH$LINK: CAS 834-12-8 +CH$LINK: CHEBI 22472 +CH$LINK: KEGG C18700 +CH$LINK: PUBCHEM CID:13263 +CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 12705 +CH$LINK: COMPTOX DTXSID1023869 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.689 min +MS$FOCUSED_ION: BASE_PEAK 228.1287 +MS$FOCUSED_ION: PRECURSOR_M/Z 228.1277 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 45881356 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004r-0590000000-190f22573269c405f06d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0242 C2H2N3+ 1 68.0243 -1.25 + 71.0603 C3H7N2+ 1 71.0604 -0.43 + 91.0326 C2H7N2S+ 1 91.0324 1.2 + 96.0557 C4H6N3+ 1 96.0556 1.09 + 113.0823 C4H9N4+ 1 113.0822 0.76 + 116.0278 C3H6N3S+ 1 116.0277 1.32 + 138.0776 C5H8N5+ 1 138.0774 1.22 + 138.1027 C7H12N3+ 1 138.1026 1.17 + 144.0592 C5H10N3S+ 1 144.059 1.1 + 158.0497 C4H8N5S+ 1 158.0495 1.44 + 158.0749 C6H12N3S+ 1 158.0746 1.4 + 180.1247 C8H14N5+ 1 180.1244 1.8 + 186.081 C6H12N5S+ 1 186.0808 1.14 + 200.0967 C7H14N5S+ 1 200.0964 1.21 + 213.1038 C8H15N5S+ 1 213.1043 -2.09 + 228.128 C9H18N5S+ 1 228.1277 0.98 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 68.0242 60165 6 + 71.0603 24181.4 2 + 91.0326 69153.8 7 + 96.0557 323127.1 36 + 113.0823 16428.8 1 + 116.0278 74088.8 8 + 138.0776 63060.2 7 + 138.1027 178899.1 20 + 144.0592 87212.7 9 + 158.0497 48541.2 5 + 158.0749 32456.2 3 + 180.1247 49305.5 5 + 186.081 5154744 581 + 200.0967 18317 2 + 213.1038 14269.7 1 + 228.128 8849667 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA034913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA034913D9F1PH.txt new file mode 100644 index 00000000000..f719c864cf4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA034913D9F1PH.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-UFZ-WANA034913D9F1PH +RECORD_TITLE: Ametryn; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ametryn +CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H17N5S +CH$EXACT_MASS: 227.120466544 +CH$SMILES: CCNC1=NC(SC)=NC(NC(C)C)=N1 +CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +CH$LINK: CAS 834-12-8 +CH$LINK: CHEBI 22472 +CH$LINK: KEGG C18700 +CH$LINK: PUBCHEM CID:13263 +CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 12705 +CH$LINK: COMPTOX DTXSID1023869 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.689 min +MS$FOCUSED_ION: BASE_PEAK 228.1287 +MS$FOCUSED_ION: PRECURSOR_M/Z 228.1277 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 45881356 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-002r-1930000000-88f5f92aadc76613781f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0242 C2H2N3+ 1 68.0243 -1.36 + 71.0603 C3H7N2+ 1 71.0604 -0.75 + 74.0059 C2H4NS+ 1 74.0059 -0.14 + 85.0509 C2H5N4+ 1 85.0509 0.56 + 85.0761 C4H9N2+ 1 85.076 1.21 + 91.0325 C2H7N2S+ 1 91.0324 0.78 + 96.0557 C4H6N3+ 1 96.0556 1.01 + 102.0373 C4H8NS+ 1 102.0372 0.67 + 113.0823 C4H9N4+ 1 113.0822 0.83 + 116.0278 C3H6N3S+ 1 116.0277 0.66 + 138.0775 C5H8N5+ 1 138.0774 0.77 + 138.1027 C7H12N3+ 1 138.1026 1.06 + 144.0591 C5H10N3S+ 1 144.059 0.67 + 158.0496 C4H8N5S+ 1 158.0495 0.86 + 158.0748 C6H12N3S+ 1 158.0746 0.72 + 171.0566 C5H9N5S+ 1 171.0573 -4.23 + 180.1247 C8H14N5+ 1 180.1244 1.88 + 186.081 C6H12N5S+ 1 186.0808 0.89 + 200.0973 C7H14N5S+ 1 200.0964 4.1 + 213.1049 C8H15N5S+ 1 213.1043 2.85 + 228.128 C9H18N5S+ 1 228.1277 0.98 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 68.0242 184110.9 31 + 71.0603 166615.6 28 + 74.0059 26835.1 4 + 85.0509 12257 2 + 85.0761 16817.8 2 + 91.0325 352853.4 61 + 96.0557 753840.4 130 + 102.0373 31365.7 5 + 113.0823 74215.5 12 + 116.0278 277648 48 + 138.0775 281459.5 48 + 138.1027 190952.8 33 + 144.0591 256219.4 44 + 158.0496 193097.3 33 + 158.0748 44935.9 7 + 171.0566 6805.2 1 + 180.1247 65863.6 11 + 186.081 5777790 999 + 200.0973 13326.8 2 + 213.1049 6534.5 1 + 228.128 3113578.8 538 +// diff --git a/UFZ/MSBNK-UFZ-WANA0349155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0349155BE0PH.txt new file mode 100644 index 00000000000..fe091cfc6a3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0349155BE0PH.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-UFZ-WANA0349155BE0PH +RECORD_TITLE: Ametryn; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ametryn +CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H17N5S +CH$EXACT_MASS: 227.120466544 +CH$SMILES: CCNC1=NC(SC)=NC(NC(C)C)=N1 +CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +CH$LINK: CAS 834-12-8 +CH$LINK: CHEBI 22472 +CH$LINK: KEGG C18700 +CH$LINK: PUBCHEM CID:13263 +CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 12705 +CH$LINK: COMPTOX DTXSID1023869 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.689 min +MS$FOCUSED_ION: BASE_PEAK 228.1287 +MS$FOCUSED_ION: PRECURSOR_M/Z 228.1277 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 45881356 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-3910000000-48d82129328f92ca19dd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0243 C2H2N3+ 1 68.0243 -0.57 + 71.0604 C3H7N2+ 1 71.0604 -0.11 + 74.0059 C2H4NS+ 1 74.0059 0.48 + 85.051 C2H5N4+ 1 85.0509 1.36 + 85.0762 C4H9N2+ 1 85.076 1.65 + 91.0326 C2H7N2S+ 1 91.0324 1.62 + 96.0558 C4H6N3+ 1 96.0556 1.64 + 102.0373 C4H8NS+ 1 102.0372 1.34 + 113.0823 C4H9N4+ 1 113.0822 1.37 + 116.0279 C3H6N3S+ 1 116.0277 1.51 + 138.0777 C5H8N5+ 1 138.0774 1.66 + 138.1028 C7H12N3+ 1 138.1026 1.62 + 144.0592 C5H10N3S+ 1 144.059 1.52 + 158.0498 C4H8N5S+ 1 158.0495 1.63 + 158.075 C6H12N3S+ 1 158.0746 2.46 + 171.0569 C5H9N5S+ 1 171.0573 -2.18 + 180.1246 C8H14N5+ 1 180.1244 1.46 + 186.0811 C6H12N5S+ 1 186.0808 1.55 + 200.0971 C7H14N5S+ 1 200.0964 3.04 + 228.1281 C9H18N5S+ 1 228.1277 1.72 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 68.0243 318872.4 89 + 71.0604 322516.9 90 + 74.0059 47311 13 + 85.051 37063.7 10 + 85.0762 18253.8 5 + 91.0326 593848.7 166 + 96.0558 945342.6 264 + 102.0373 38378.7 10 + 113.0823 135693.3 38 + 116.0279 422599.6 118 + 138.0777 431559.1 120 + 138.1028 99546.9 27 + 144.0592 356012.6 99 + 158.0498 267069 74 + 158.075 21472.4 6 + 171.0569 9515.3 2 + 180.1246 34945.9 9 + 186.0811 3565490 999 + 200.0971 8363.1 2 + 228.1281 663468.7 185 +// diff --git a/UFZ/MSBNK-UFZ-WANA0349213166PH.txt b/UFZ/MSBNK-UFZ-WANA0349213166PH.txt new file mode 100644 index 00000000000..234a509c8ca --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0349213166PH.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-UFZ-WANA0349213166PH +RECORD_TITLE: Ametryn; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ametryn +CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H17N5S +CH$EXACT_MASS: 227.120466544 +CH$SMILES: CCNC1=NC(SC)=NC(NC(C)C)=N1 +CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +CH$LINK: CAS 834-12-8 +CH$LINK: CHEBI 22472 +CH$LINK: KEGG C18700 +CH$LINK: PUBCHEM CID:13263 +CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 12705 +CH$LINK: COMPTOX DTXSID1023869 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.659 min +MS$FOCUSED_ION: BASE_PEAK 228.1284 +MS$FOCUSED_ION: PRECURSOR_M/Z 228.1277 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 86579744 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000j-7900000000-8ca4e4e4ee7104a9abd6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0242 C2H2N3+ 1 68.0243 -1.36 + 71.0603 C3H7N2+ 1 71.0604 -0.87 + 74.0059 C2H4NS+ 1 74.0059 -0.57 + 85.0509 C2H5N4+ 1 85.0509 0.67 + 85.0761 C4H9N2+ 1 85.076 0.69 + 91.0325 C2H7N2S+ 1 91.0324 0.76 + 96.0557 C4H6N3+ 1 96.0556 0.77 + 102.0372 C4H8NS+ 1 102.0372 -0.04 + 110.0462 C3H4N5+ 1 110.0461 0.74 + 113.0823 C4H9N4+ 1 113.0822 0.78 + 116.0278 C3H6N3S+ 1 116.0277 0.67 + 138.0775 C5H8N5+ 1 138.0774 0.7 + 138.1027 C7H12N3+ 1 138.1026 1.21 + 144.0591 C5H10N3S+ 1 144.059 0.9 + 158.0496 C4H8N5S+ 1 158.0495 0.87 + 171.0577 C5H9N5S+ 1 171.0573 2.18 + 180.1243 C8H14N5+ 1 180.1244 -0.47 + 186.081 C6H12N5S+ 1 186.0808 0.97 + 228.1279 C9H18N5S+ 1 228.1277 0.5 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 68.0242 2891625.8 285 + 71.0603 3057998.8 302 + 74.0059 647341.9 63 + 85.0509 488520.8 48 + 85.0761 113264.1 11 + 91.0325 4074721 402 + 96.0557 6398021.5 632 + 102.0372 273414.7 27 + 110.0462 298358.9 29 + 113.0823 814669.9 80 + 116.0278 3309207.5 327 + 138.0775 2435256 240 + 138.1027 212239 20 + 144.0591 2134203.2 210 + 158.0496 1472417.8 145 + 171.0577 32863.3 3 + 180.1243 94806.3 9 + 186.081 10105781 999 + 228.1279 648145.9 64 +// diff --git a/UFZ/MSBNK-UFZ-WANA0349237762PH.txt b/UFZ/MSBNK-UFZ-WANA0349237762PH.txt new file mode 100644 index 00000000000..cee3d395490 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0349237762PH.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-UFZ-WANA0349237762PH +RECORD_TITLE: Ametryn; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ametryn +CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H17N5S +CH$EXACT_MASS: 227.120466544 +CH$SMILES: CCNC1=NC(SC)=NC(NC(C)C)=N1 +CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +CH$LINK: CAS 834-12-8 +CH$LINK: CHEBI 22472 +CH$LINK: KEGG C18700 +CH$LINK: PUBCHEM CID:13263 +CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 12705 +CH$LINK: COMPTOX DTXSID1023869 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.659 min +MS$FOCUSED_ION: BASE_PEAK 228.1284 +MS$FOCUSED_ION: PRECURSOR_M/Z 228.1277 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 86579744 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01bm-9600000000-37b5e1f84758d2af2c64 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0242 C2H2N3+ 1 68.0243 -1.36 + 71.0603 C3H7N2+ 1 71.0604 -0.87 + 74.0058 C2H4NS+ 1 74.0059 -0.78 + 85.0509 C2H5N4+ 1 85.0509 0.4 + 85.0761 C4H9N2+ 1 85.076 0.69 + 91.0325 C2H7N2S+ 1 91.0324 0.6 + 96.0557 C4H6N3+ 1 96.0556 0.69 + 102.0373 C4H8NS+ 1 102.0372 0.56 + 110.0462 C3H4N5+ 1 110.0461 0.67 + 113.0822 C4H9N4+ 1 113.0822 0.57 + 116.0278 C3H6N3S+ 1 116.0277 0.61 + 138.0775 C5H8N5+ 1 138.0774 0.59 + 144.0591 C5H10N3S+ 1 144.059 0.9 + 158.0496 C4H8N5S+ 1 158.0495 0.77 + 186.081 C6H12N5S+ 1 186.0808 0.89 + 228.1277 C9H18N5S+ 1 228.1277 -0.3 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 68.0242 3769737.8 662 + 71.0603 3313646.8 582 + 74.0058 914947.9 160 + 85.0509 705273.6 123 + 85.0761 67691.8 11 + 91.0325 3197332.2 561 + 96.0557 5685903 999 + 102.0373 176297.8 30 + 110.0462 483013.6 84 + 113.0822 566715.8 99 + 116.0278 3228501 567 + 138.0775 1668458.2 293 + 144.0591 1404268.5 246 + 158.0496 1017751.6 178 + 186.081 3531824 620 + 228.1277 89039.3 15 +// diff --git a/UFZ/MSBNK-UFZ-WANA034925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA034925AF82PH.txt new file mode 100644 index 00000000000..59540061d1d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA034925AF82PH.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-UFZ-WANA034925AF82PH +RECORD_TITLE: Ametryn; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ametryn +CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H17N5S +CH$EXACT_MASS: 227.120466544 +CH$SMILES: CCNC1=NC(SC)=NC(NC(C)C)=N1 +CH$IUPAC: InChI=1S/C9H17N5S/c1-5-10-7-12-8(11-6(2)3)14-9(13-7)15-4/h6H,5H2,1-4H3,(H2,10,11,12,13,14) +CH$LINK: CAS 834-12-8 +CH$LINK: CHEBI 22472 +CH$LINK: KEGG C18700 +CH$LINK: PUBCHEM CID:13263 +CH$LINK: INCHIKEY RQVYBGPQFYCBGX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 12705 +CH$LINK: COMPTOX DTXSID1023869 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.659 min +MS$FOCUSED_ION: BASE_PEAK 228.1284 +MS$FOCUSED_ION: PRECURSOR_M/Z 228.1277 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 86579744 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01ba-9300000000-49e1152e058ad104fb4f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0242 C2H2N3+ 1 68.0243 -1.81 + 71.0603 C3H7N2+ 1 71.0604 -1.3 + 74.0058 C2H4NS+ 1 74.0059 -0.98 + 85.0509 C2H5N4+ 1 85.0509 -0.05 + 91.0325 C2H7N2S+ 1 91.0324 0.18 + 96.0557 C4H6N3+ 1 96.0556 0.38 + 102.0372 C4H8NS+ 1 102.0372 0.11 + 110.0461 C3H4N5+ 1 110.0461 0.18 + 113.0822 C4H9N4+ 1 113.0822 -0.1 + 116.0277 C3H6N3S+ 1 116.0277 0.15 + 138.0775 C5H8N5+ 1 138.0774 0.26 + 144.0591 C5H10N3S+ 1 144.059 0.69 + 158.0496 C4H8N5S+ 1 158.0495 0.48 + 186.0809 C6H12N5S+ 1 186.0808 0.31 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 68.0242 4225585 999 + 71.0603 2613991 617 + 74.0058 1105411.4 261 + 85.0509 603259.4 142 + 91.0325 1885600.5 445 + 96.0557 3720940.5 879 + 102.0372 70959.1 16 + 110.0461 432534 102 + 113.0822 309316.8 73 + 116.0277 2285942.8 540 + 138.0775 683776.2 161 + 144.0591 554168.6 131 + 158.0496 446839.2 105 + 186.0809 888652 210 +// diff --git a/UFZ/MSBNK-UFZ-WANA036211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA036211C9CFPH.txt new file mode 100644 index 00000000000..01211b2c490 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA036211C9CFPH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA036211C9CFPH +RECORD_TITLE: Ambrettolide; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ambrettolide +CH$NAME: (8Z)-1-oxacycloheptadec-8-en-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H28O2 +CH$EXACT_MASS: 252.208930136 +CH$SMILES: O=C1CCCCC\C=C/CCCCCCCCO1 +CH$IUPAC: InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h2,4H,1,3,5-15H2/b4-2- +CH$LINK: CAS 123-69-3 +CH$LINK: CHEBI 189999 +CH$LINK: PUBCHEM CID:5365703 +CH$LINK: INCHIKEY NVIPUOMWGQAOIT-RQOWECAXSA-N +CH$LINK: CHEMSPIDER 4517661 +CH$LINK: COMPTOX DTXSID20881237 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.612 min +MS$FOCUSED_ION: BASE_PEAK 116.986 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 209405.86 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-9010000000-ac79dbce5fe969d5baab +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -3.39 + 69.0699 C5H9+ 1 69.0699 0.36 + 83.0856 C6H11+ 1 83.0855 1.42 + 95.0857 C7H11+ 1 95.0855 1.35 + 217.195 C16H25+ 1 217.1951 -0.53 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 55.054 1191.2 286 + 69.0699 4151.8 999 + 83.0856 2508.5 603 + 95.0857 1773.3 426 + 217.195 1327.6 319 +// diff --git a/UFZ/MSBNK-UFZ-WANA036213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA036213D9F1PH.txt new file mode 100644 index 00000000000..dd76b8eef7d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA036213D9F1PH.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-UFZ-WANA036213D9F1PH +RECORD_TITLE: Ambrettolide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ambrettolide +CH$NAME: (8Z)-1-oxacycloheptadec-8-en-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H28O2 +CH$EXACT_MASS: 252.208930136 +CH$SMILES: O=C1CCCCC\C=C/CCCCCCCCO1 +CH$IUPAC: InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h2,4H,1,3,5-15H2/b4-2- +CH$LINK: CAS 123-69-3 +CH$LINK: CHEBI 189999 +CH$LINK: PUBCHEM CID:5365703 +CH$LINK: INCHIKEY NVIPUOMWGQAOIT-RQOWECAXSA-N +CH$LINK: CHEMSPIDER 4517661 +CH$LINK: COMPTOX DTXSID20881237 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.612 min +MS$FOCUSED_ION: BASE_PEAK 116.986 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 209405.86 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00ls-9100000000-8efc1b7f9fdf1fb2e9b4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -2.01 + 69.07 C5H9+ 1 69.0699 1.58 + 81.07 C6H9+ 1 81.0699 1.33 + 83.0859 C6H11+ 1 83.0855 4.18 + 95.0858 C7H11+ 1 95.0855 3.35 + 121.1009 C9H13+ 1 121.1012 -2.34 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 55.0541 1538.6 546 + 69.07 2814.5 999 + 81.07 1988.4 705 + 83.0859 1619.7 574 + 95.0858 2152.8 764 + 121.1009 1415.5 502 +// diff --git a/UFZ/MSBNK-UFZ-WANA0362155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0362155BE0PH.txt new file mode 100644 index 00000000000..b6327ae2245 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0362155BE0PH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA0362155BE0PH +RECORD_TITLE: Ambrettolide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ambrettolide +CH$NAME: (8Z)-1-oxacycloheptadec-8-en-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H28O2 +CH$EXACT_MASS: 252.208930136 +CH$SMILES: O=C1CCCCC\C=C/CCCCCCCCO1 +CH$IUPAC: InChI=1S/C16H28O2/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-18-16/h2,4H,1,3,5-15H2/b4-2- +CH$LINK: CAS 123-69-3 +CH$LINK: CHEBI 189999 +CH$LINK: PUBCHEM CID:5365703 +CH$LINK: INCHIKEY NVIPUOMWGQAOIT-RQOWECAXSA-N +CH$LINK: CHEMSPIDER 4517661 +CH$LINK: COMPTOX DTXSID20881237 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.612 min +MS$FOCUSED_ION: BASE_PEAK 116.986 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 209405.86 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-015a-9100000000-83f623c57ec5c3be00c7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0699 C5H9+ 1 69.0699 0.14 + 81.07 C6H9+ 1 81.0699 1.14 + 95.0859 C7H11+ 1 95.0855 3.91 + 169.007 C14H+ 1 169.0073 -1.87 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 69.0699 1719.9 959 + 81.07 1791.1 999 + 95.0859 1734.4 967 + 169.007 1090.5 608 +// diff --git a/UFZ/MSBNK-UFZ-WANA036301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA036301AD6CPH.txt new file mode 100644 index 00000000000..49e8047130b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA036301AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA036301AD6CPH +RECORD_TITLE: 2-Isopropyl-6-methyl-pyrimidin-4-ol; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol +CH$NAME: CID 17777 +CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H12N2O +CH$EXACT_MASS: 152.094963004 +CH$SMILES: CC(C)C1=NC(C)=CC(=O)N1 +CH$IUPAC: InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) +CH$LINK: CAS 2814-20-2 +CH$LINK: CHEBI 38629 +CH$LINK: PUBCHEM CID:17777 +CH$LINK: INCHIKEY AJPIUNPJBFBUKK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16799 +CH$LINK: COMPTOX DTXSID1027502 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.496 min +MS$FOCUSED_ION: BASE_PEAK 153.1028 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27756960 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0900000000-f492a7eb0a53e2edc0ea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 153.1023 C8H13N2O+ 1 153.1022 0.49 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 153.1023 9477087 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA036303B085PH.txt b/UFZ/MSBNK-UFZ-WANA036303B085PH.txt new file mode 100644 index 00000000000..5da51c5abed --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA036303B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA036303B085PH +RECORD_TITLE: 2-Isopropyl-6-methyl-pyrimidin-4-ol; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol +CH$NAME: CID 17777 +CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H12N2O +CH$EXACT_MASS: 152.094963004 +CH$SMILES: CC(C)C1=NC(C)=CC(=O)N1 +CH$IUPAC: InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) +CH$LINK: CAS 2814-20-2 +CH$LINK: CHEBI 38629 +CH$LINK: PUBCHEM CID:17777 +CH$LINK: INCHIKEY AJPIUNPJBFBUKK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16799 +CH$LINK: COMPTOX DTXSID1027502 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.496 min +MS$FOCUSED_ION: BASE_PEAK 153.1028 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27756960 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0900000000-e744c46fc9b0395d9efb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 153.1024 C8H13N2O+ 1 153.1022 0.79 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 153.1024 8667513 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA036305070APH.txt b/UFZ/MSBNK-UFZ-WANA036305070APH.txt new file mode 100644 index 00000000000..5d291c900dc --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA036305070APH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA036305070APH +RECORD_TITLE: 2-Isopropyl-6-methyl-pyrimidin-4-ol; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol +CH$NAME: CID 17777 +CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H12N2O +CH$EXACT_MASS: 152.094963004 +CH$SMILES: CC(C)C1=NC(C)=CC(=O)N1 +CH$IUPAC: InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) +CH$LINK: CAS 2814-20-2 +CH$LINK: CHEBI 38629 +CH$LINK: PUBCHEM CID:17777 +CH$LINK: INCHIKEY AJPIUNPJBFBUKK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16799 +CH$LINK: COMPTOX DTXSID1027502 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.496 min +MS$FOCUSED_ION: BASE_PEAK 153.1028 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27756960 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0900000000-9223fc8240deeb952396 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.0444 C4H6NO+ 1 84.0444 0.47 + 153.1024 C8H13N2O+ 1 153.1022 1.18 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 84.0444 87204.8 9 + 153.1024 8977184 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA036311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA036311C9CFPH.txt new file mode 100644 index 00000000000..7416efe1177 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA036311C9CFPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA036311C9CFPH +RECORD_TITLE: 2-Isopropyl-6-methyl-pyrimidin-4-ol; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol +CH$NAME: CID 17777 +CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H12N2O +CH$EXACT_MASS: 152.094963004 +CH$SMILES: CC(C)C1=NC(C)=CC(=O)N1 +CH$IUPAC: InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) +CH$LINK: CAS 2814-20-2 +CH$LINK: CHEBI 38629 +CH$LINK: PUBCHEM CID:17777 +CH$LINK: INCHIKEY AJPIUNPJBFBUKK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16799 +CH$LINK: COMPTOX DTXSID1027502 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.536 min +MS$FOCUSED_ION: BASE_PEAK 153.1027 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17278380 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0900000000-69aa690ce67a6b87d79e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 -0.96 + 84.0444 C4H6NO+ 1 84.0444 0.28 + 153.1023 C8H13N2O+ 1 153.1022 0.63 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 70.0651 54579.1 7 + 84.0444 508333.8 72 + 153.1023 7011850 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA036313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA036313D9F1PH.txt new file mode 100644 index 00000000000..3bdfbcb8cec --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA036313D9F1PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA036313D9F1PH +RECORD_TITLE: 2-Isopropyl-6-methyl-pyrimidin-4-ol; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol +CH$NAME: CID 17777 +CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H12N2O +CH$EXACT_MASS: 152.094963004 +CH$SMILES: CC(C)C1=NC(C)=CC(=O)N1 +CH$IUPAC: InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) +CH$LINK: CAS 2814-20-2 +CH$LINK: CHEBI 38629 +CH$LINK: PUBCHEM CID:17777 +CH$LINK: INCHIKEY AJPIUNPJBFBUKK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16799 +CH$LINK: COMPTOX DTXSID1027502 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.536 min +MS$FOCUSED_ION: BASE_PEAK 153.1027 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17278380 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-2900000000-f5d1c6c6b455ff2b25a8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.065 C4H8N+ 1 70.0651 -1.29 + 84.0444 C4H6NO+ 1 84.0444 0.28 + 138.0788 C7H10N2O+ 1 138.0788 0.33 + 153.1023 C8H13N2O+ 1 153.1022 0.63 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 70.065 181653.6 40 + 84.0444 1176596.4 260 + 138.0788 6446.6 1 + 153.1023 4516866.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0363155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0363155BE0PH.txt new file mode 100644 index 00000000000..5e25a118016 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0363155BE0PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA0363155BE0PH +RECORD_TITLE: 2-Isopropyl-6-methyl-pyrimidin-4-ol; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol +CH$NAME: CID 17777 +CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H12N2O +CH$EXACT_MASS: 152.094963004 +CH$SMILES: CC(C)C1=NC(C)=CC(=O)N1 +CH$IUPAC: InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) +CH$LINK: CAS 2814-20-2 +CH$LINK: CHEBI 38629 +CH$LINK: PUBCHEM CID:17777 +CH$LINK: INCHIKEY AJPIUNPJBFBUKK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16799 +CH$LINK: COMPTOX DTXSID1027502 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.536 min +MS$FOCUSED_ION: BASE_PEAK 153.1027 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17278380 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0ue9-6900000000-0cec2fba101ab32499f1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.065 C4H8N+ 1 70.0651 -1.73 + 84.0444 C4H6NO+ 1 84.0444 -0.17 + 108.0809 C7H10N+ 1 108.0808 1.01 + 112.0761 C6H10NO+ 1 112.0757 3.29 + 136.0753 C8H10NO+ 1 136.0757 -2.59 + 138.0788 C7H10N2O+ 1 138.0788 0.55 + 153.1023 C8H13N2O+ 1 153.1022 0.23 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 70.065 421949.2 135 + 84.0444 1876560.6 604 + 108.0809 5424.8 1 + 112.0761 5570.6 1 + 136.0753 6125 1 + 138.0788 17679.2 5 + 153.1023 3101389.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0363213166PH.txt b/UFZ/MSBNK-UFZ-WANA0363213166PH.txt new file mode 100644 index 00000000000..54192f06959 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0363213166PH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA0363213166PH +RECORD_TITLE: 2-Isopropyl-6-methyl-pyrimidin-4-ol; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol +CH$NAME: CID 17777 +CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H12N2O +CH$EXACT_MASS: 152.094963004 +CH$SMILES: CC(C)C1=NC(C)=CC(=O)N1 +CH$IUPAC: InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) +CH$LINK: CAS 2814-20-2 +CH$LINK: CHEBI 38629 +CH$LINK: PUBCHEM CID:17777 +CH$LINK: INCHIKEY AJPIUNPJBFBUKK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16799 +CH$LINK: COMPTOX DTXSID1027502 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.545 min +MS$FOCUSED_ION: BASE_PEAK 153.1028 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18562942 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f89-9500000000-bd280a4503cdcdbc6925 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.065 C4H8N+ 1 70.0651 -1.19 + 84.0444 C4H6NO+ 1 84.0444 0.13 + 108.0809 C7H10N+ 1 108.0808 1.21 + 112.0756 C6H10NO+ 1 112.0757 -0.99 + 136.0758 C8H10NO+ 1 136.0757 1.14 + 137.0711 C7H9N2O+ 1 137.0709 1.15 + 138.0789 C7H10N2O+ 1 138.0788 0.7 + 153.1024 C8H13N2O+ 1 153.1022 0.84 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 70.065 883463.8 296 + 84.0444 2973678.8 999 + 108.0809 6770.4 2 + 112.0756 7228.4 2 + 136.0758 7469.7 2 + 137.0711 8930.8 3 + 138.0789 35557.4 11 + 153.1024 2420407 813 +// diff --git a/UFZ/MSBNK-UFZ-WANA0363237762PH.txt b/UFZ/MSBNK-UFZ-WANA0363237762PH.txt new file mode 100644 index 00000000000..1d2546cb991 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0363237762PH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA0363237762PH +RECORD_TITLE: 2-Isopropyl-6-methyl-pyrimidin-4-ol; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol +CH$NAME: CID 17777 +CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H12N2O +CH$EXACT_MASS: 152.094963004 +CH$SMILES: CC(C)C1=NC(C)=CC(=O)N1 +CH$IUPAC: InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) +CH$LINK: CAS 2814-20-2 +CH$LINK: CHEBI 38629 +CH$LINK: PUBCHEM CID:17777 +CH$LINK: INCHIKEY AJPIUNPJBFBUKK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16799 +CH$LINK: COMPTOX DTXSID1027502 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.545 min +MS$FOCUSED_ION: BASE_PEAK 153.1028 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18562942 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-9200000000-790e66bb718206d0bd8e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.8 + 67.0178 C4H3O+ 1 67.0178 -0.07 + 70.065 C4H8N+ 1 70.0651 -1.95 + 84.0443 C4H6NO+ 1 84.0444 -0.59 + 108.0806 C7H10N+ 1 108.0808 -1.26 + 112.0756 C6H10NO+ 1 112.0757 -0.38 + 136.0759 C8H10NO+ 1 136.0757 1.7 + 137.071 C7H9N2O+ 1 137.0709 0.49 + 138.0788 C7H10N2O+ 1 138.0788 0.37 + 153.1022 C8H13N2O+ 1 153.1022 0.05 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 56.0493 6428.9 2 + 67.0178 4976.7 1 + 70.065 896011.1 349 + 84.0443 2558506.5 999 + 108.0806 5626.3 2 + 112.0756 5618.8 2 + 136.0759 3554.3 1 + 137.071 18589.1 7 + 138.0788 31021.3 12 + 153.1022 1057875.6 413 +// diff --git a/UFZ/MSBNK-UFZ-WANA036325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA036325AF82PH.txt new file mode 100644 index 00000000000..3b004d7f6fd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA036325AF82PH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA036325AF82PH +RECORD_TITLE: 2-Isopropyl-6-methyl-pyrimidin-4-ol; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol +CH$NAME: CID 17777 +CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H12N2O +CH$EXACT_MASS: 152.094963004 +CH$SMILES: CC(C)C1=NC(C)=CC(=O)N1 +CH$IUPAC: InChI=1S/C8H12N2O/c1-5(2)8-9-6(3)4-7(11)10-8/h4-5H,1-3H3,(H,9,10,11) +CH$LINK: CAS 2814-20-2 +CH$LINK: CHEBI 38629 +CH$LINK: PUBCHEM CID:17777 +CH$LINK: INCHIKEY AJPIUNPJBFBUKK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16799 +CH$LINK: COMPTOX DTXSID1027502 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.545 min +MS$FOCUSED_ION: BASE_PEAK 153.1028 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18562942 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-9100000000-7a4c36cf5f72010a0d29 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.27 + 67.0177 C4H3O+ 1 67.0178 -2.57 + 70.065 C4H8N+ 1 70.0651 -1.84 + 84.0444 C4H6NO+ 1 84.0444 -0.41 + 87.0918 C4H11N2+ 1 87.0917 1.2 + 108.081 C7H10N+ 1 108.0808 1.99 + 112.0759 C6H10NO+ 1 112.0757 2.14 + 137.071 C7H9N2O+ 1 137.0709 0.38 + 138.0787 C7H10N2O+ 1 138.0788 -0.41 + 153.1023 C8H13N2O+ 1 153.1022 0.15 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 56.0492 11054.7 5 + 67.0177 12534.9 6 + 70.065 805045.4 403 + 84.0444 1995019.9 999 + 87.0918 2814.4 1 + 108.081 5769.7 2 + 112.0759 4288.4 2 + 137.071 33392.4 16 + 138.0787 25839.4 12 + 153.1023 405220 202 +// diff --git a/UFZ/MSBNK-UFZ-WANA036701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA036701AD6CPH.txt new file mode 100644 index 00000000000..7a929752998 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA036701AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA036701AD6CPH +RECORD_TITLE: Diphenylphosphate; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diphenylphosphate +CH$NAME: Diphenyl phosphate +CH$NAME: diphenyl hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11O4P +CH$EXACT_MASS: 250.039495462 +CH$SMILES: OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14) +CH$LINK: CAS 838-85-7 +CH$LINK: CHEBI 166468 +CH$LINK: PUBCHEM CID:13282 +CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 12722 +CH$LINK: COMPTOX DTXSID1048207 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.623 min +MS$FOCUSED_ION: BASE_PEAK 251.0478 +MS$FOCUSED_ION: PRECURSOR_M/Z 251.0468 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3197285.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-b1b09d043875903bf159 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 251.0477 C12H12O4P+ 1 251.0468 3.55 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 251.0477 717234.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA036703B085PH.txt b/UFZ/MSBNK-UFZ-WANA036703B085PH.txt new file mode 100644 index 00000000000..08c8e365fc4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA036703B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA036703B085PH +RECORD_TITLE: Diphenylphosphate; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diphenylphosphate +CH$NAME: Diphenyl phosphate +CH$NAME: diphenyl hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11O4P +CH$EXACT_MASS: 250.039495462 +CH$SMILES: OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14) +CH$LINK: CAS 838-85-7 +CH$LINK: CHEBI 166468 +CH$LINK: PUBCHEM CID:13282 +CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 12722 +CH$LINK: COMPTOX DTXSID1048207 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.623 min +MS$FOCUSED_ION: BASE_PEAK 251.0478 +MS$FOCUSED_ION: PRECURSOR_M/Z 251.0468 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3197285.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-6743fda52a083eca9bd2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 251.0479 C12H12O4P+ 1 251.0468 4.4 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 251.0479 766490.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA036705070APH.txt b/UFZ/MSBNK-UFZ-WANA036705070APH.txt new file mode 100644 index 00000000000..cd7f6606b69 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA036705070APH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA036705070APH +RECORD_TITLE: Diphenylphosphate; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diphenylphosphate +CH$NAME: Diphenyl phosphate +CH$NAME: diphenyl hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11O4P +CH$EXACT_MASS: 250.039495462 +CH$SMILES: OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14) +CH$LINK: CAS 838-85-7 +CH$LINK: CHEBI 166468 +CH$LINK: PUBCHEM CID:13282 +CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 12722 +CH$LINK: COMPTOX DTXSID1048207 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.623 min +MS$FOCUSED_ION: BASE_PEAK 251.0478 +MS$FOCUSED_ION: PRECURSOR_M/Z 251.0468 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3197285.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-facaf115d1c3d07b3c76 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0388 C6H5+ 1 77.0386 3.32 + 95.0495 C6H7O+ 1 95.0491 3.35 + 152.0623 C12H8+ 1 152.0621 1.39 + 153.0704 C12H9+ 1 153.0699 3.47 + 175.0163 C6H8O4P+ 1 175.0155 4.5 + 233.0369 C12H10O3P+ 1 233.0362 2.79 + 251.0476 C12H12O4P+ 1 251.0468 3.36 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 77.0388 5857.2 8 + 95.0495 9045.5 12 + 152.0623 1186.1 1 + 153.0704 23857.3 33 + 175.0163 3114.9 4 + 233.0369 12640.2 17 + 251.0476 705060.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA036711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA036711C9CFPH.txt new file mode 100644 index 00000000000..6219d92a9cc --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA036711C9CFPH.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-UFZ-WANA036711C9CFPH +RECORD_TITLE: Diphenylphosphate; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diphenylphosphate +CH$NAME: Diphenyl phosphate +CH$NAME: diphenyl hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11O4P +CH$EXACT_MASS: 250.039495462 +CH$SMILES: OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14) +CH$LINK: CAS 838-85-7 +CH$LINK: CHEBI 166468 +CH$LINK: PUBCHEM CID:13282 +CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 12722 +CH$LINK: COMPTOX DTXSID1048207 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.598 min +MS$FOCUSED_ION: BASE_PEAK 251.0477 +MS$FOCUSED_ION: PRECURSOR_M/Z 251.0468 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4320617 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-2290000000-5b6b7f0954f277bfa258 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0387 C6H5+ 1 77.0386 1.4 + 95.0493 C6H7O+ 1 95.0491 2.16 + 98.9844 H4O4P+ 1 98.9842 1.97 + 152.0623 C12H8+ 1 152.0621 1.94 + 153.0702 C12H9+ 1 153.0699 2.12 + 157.0052 C6H6O3P+ 1 157.0049 1.66 + 169.0653 C12H9O+ 1 169.0648 2.8 + 171.0808 C12H11O+ 1 171.0804 1.88 + 175.0159 C6H8O4P+ 1 175.0155 2.23 + 215.026 C12H8O2P+ 1 215.0256 1.82 + 233.0367 C12H10O3P+ 1 233.0362 1.98 + 251.0472 C12H12O4P+ 1 251.0468 1.89 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 77.0387 108462.2 128 + 95.0493 102145.9 120 + 98.9844 15399 18 + 152.0623 26377.4 31 + 153.0702 214483.9 253 + 157.0052 12053.4 14 + 169.0653 1827.1 2 + 171.0808 8805.6 10 + 175.0159 50093 59 + 215.026 18672.7 22 + 233.0367 103858.3 122 + 251.0472 844167 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA036713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA036713D9F1PH.txt new file mode 100644 index 00000000000..83a4ba9e0f5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA036713D9F1PH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA036713D9F1PH +RECORD_TITLE: Diphenylphosphate; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diphenylphosphate +CH$NAME: Diphenyl phosphate +CH$NAME: diphenyl hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11O4P +CH$EXACT_MASS: 250.039495462 +CH$SMILES: OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14) +CH$LINK: CAS 838-85-7 +CH$LINK: CHEBI 166468 +CH$LINK: PUBCHEM CID:13282 +CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 12722 +CH$LINK: COMPTOX DTXSID1048207 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.598 min +MS$FOCUSED_ION: BASE_PEAK 251.0477 +MS$FOCUSED_ION: PRECURSOR_M/Z 251.0468 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4320617 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0ufr-8980000000-1e4ebfc9ea0fd2b7a383 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -0.98 + 77.0387 C6H5+ 1 77.0386 1.8 + 94.0415 C6H6O+ 1 94.0413 2.04 + 95.0494 C6H7O+ 1 95.0491 2.56 + 98.9844 H4O4P+ 1 98.9842 2.51 + 129.0104 C5H6O2P+ 1 129.01 2.81 + 151.0547 C12H7+ 1 151.0542 3.38 + 152.0625 C12H8+ 1 152.0621 2.64 + 153.0702 C12H9+ 1 153.0699 2.42 + 157.0052 C6H6O3P+ 1 157.0049 2.15 + 168.0575 C12H8O+ 1 168.057 3.17 + 169.0654 C12H9O+ 1 169.0648 3.43 + 171.0809 C12H11O+ 1 171.0804 2.6 + 175.0159 C6H8O4P+ 1 175.0155 2.58 + 215.0261 C12H8O2P+ 1 215.0256 2.17 + 233.0368 C12H10O3P+ 1 233.0362 2.44 + 251.0474 C12H12O4P+ 1 251.0468 2.44 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 53.0385 1220.3 4 + 77.0387 260898.3 871 + 94.0415 2787.6 9 + 95.0494 171283.6 571 + 98.9844 13293.7 44 + 129.0104 2670.6 8 + 151.0547 5290.3 17 + 152.0625 90813.5 303 + 153.0702 269599 900 + 157.0052 20752.6 69 + 168.0575 1632.6 5 + 169.0654 3257.7 10 + 171.0809 6373.9 21 + 175.0159 102452.2 342 + 215.0261 41001.5 136 + 233.0368 108447.4 362 + 251.0474 299211.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0367155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0367155BE0PH.txt new file mode 100644 index 00000000000..315d6d11398 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0367155BE0PH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA0367155BE0PH +RECORD_TITLE: Diphenylphosphate; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diphenylphosphate +CH$NAME: Diphenyl phosphate +CH$NAME: diphenyl hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11O4P +CH$EXACT_MASS: 250.039495462 +CH$SMILES: OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14) +CH$LINK: CAS 838-85-7 +CH$LINK: CHEBI 166468 +CH$LINK: PUBCHEM CID:13282 +CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 12722 +CH$LINK: COMPTOX DTXSID1048207 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.598 min +MS$FOCUSED_ION: BASE_PEAK 251.0477 +MS$FOCUSED_ION: PRECURSOR_M/Z 251.0468 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4320617 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0fb9-9720000000-8fb07220eb86d28194b9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -2.35 + 77.0387 C6H5+ 1 77.0386 2.1 + 94.0414 C6H6O+ 1 94.0413 1.23 + 95.0494 C6H7O+ 1 95.0491 2.88 + 98.9844 H4O4P+ 1 98.9842 2.74 + 129.0101 C5H6O2P+ 1 129.01 1.15 + 151.0547 C12H7+ 1 151.0542 3.07 + 152.0625 C12H8+ 1 152.0621 2.74 + 153.0703 C12H9+ 1 153.0699 2.62 + 157.0053 C6H6O3P+ 1 157.0049 2.44 + 168.0574 C12H8O+ 1 168.057 2.63 + 169.0653 C12H9O+ 1 169.0648 2.89 + 171.0806 C12H11O+ 1 171.0804 0.99 + 175.016 C6H8O4P+ 1 175.0155 2.75 + 215.0262 C12H8O2P+ 1 215.0256 2.38 + 233.0367 C12H10O3P+ 1 233.0362 2.25 + 251.0474 C12H12O4P+ 1 251.0468 2.5 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 53.0385 1537.8 4 + 77.0387 336615.4 999 + 94.0414 5535.3 16 + 95.0494 174740.6 518 + 98.9844 13016.3 38 + 129.0101 3889.3 11 + 151.0547 6691.4 19 + 152.0625 148682.2 441 + 153.0703 148065.8 439 + 157.0053 12840.2 38 + 168.0574 13271.3 39 + 169.0653 4829.7 14 + 171.0806 2284.9 6 + 175.016 99475.8 295 + 215.0262 34177.4 101 + 233.0367 60679.9 180 + 251.0474 55385.6 164 +// diff --git a/UFZ/MSBNK-UFZ-WANA0367213166PH.txt b/UFZ/MSBNK-UFZ-WANA0367213166PH.txt new file mode 100644 index 00000000000..d6dab313598 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0367213166PH.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-UFZ-WANA0367213166PH +RECORD_TITLE: Diphenylphosphate; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diphenylphosphate +CH$NAME: Diphenyl phosphate +CH$NAME: diphenyl hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11O4P +CH$EXACT_MASS: 250.039495462 +CH$SMILES: OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14) +CH$LINK: CAS 838-85-7 +CH$LINK: CHEBI 166468 +CH$LINK: PUBCHEM CID:13282 +CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 12722 +CH$LINK: COMPTOX DTXSID1048207 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.582 min +MS$FOCUSED_ION: BASE_PEAK 251.0477 +MS$FOCUSED_ION: PRECURSOR_M/Z 251.0468 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4900022.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0fb9-9600000000-cf423ec875b902d17272 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0383 C4H5+ 1 53.0386 -4.29 + 77.0385 C6H5+ 1 77.0386 -0.41 + 93.0334 C6H5O+ 1 93.0335 -1.14 + 94.0414 C6H6O+ 1 94.0413 0.97 + 95.0492 C6H7O+ 1 95.0491 0.48 + 98.9842 H4O4P+ 1 98.9842 0.21 + 106.0416 C7H6O+ 1 106.0413 2.88 + 109.0648 C7H9O+ 1 109.0648 -0.15 + 129.0098 C5H6O2P+ 1 129.01 -1.55 + 138.9942 C6H4O2P+ 1 138.9943 -1.01 + 141.0694 C11H9+ 1 141.0699 -3.13 + 151.0543 C12H7+ 1 151.0542 0.46 + 152.0621 C12H8+ 1 152.0621 0.45 + 153.0699 C12H9+ 1 153.0699 0.24 + 157.0048 C6H6O3P+ 1 157.0049 -0.37 + 168.057 C12H8O+ 1 168.057 0.25 + 169.065 C12H9O+ 1 169.0648 1.34 + 171.0808 C12H11O+ 1 171.0804 1.87 + 175.0156 C6H8O4P+ 1 175.0155 0.71 + 187.0306 C11H8OP+ 1 187.0307 -0.43 + 215.0258 C12H8O2P+ 1 215.0256 0.76 + 233.0363 C12H10O3P+ 1 233.0362 0.45 + 251.0468 C12H12O4P+ 1 251.0468 0.04 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 53.0383 3132 5 + 77.0385 563664.9 999 + 93.0334 1280.6 2 + 94.0414 9953 17 + 95.0492 221914.6 393 + 98.9842 16413.3 29 + 106.0416 2117.1 3 + 109.0648 1422.6 2 + 129.0098 2860.6 5 + 138.9942 4615 8 + 141.0694 1289.3 2 + 151.0543 15483.6 27 + 152.0621 249130 441 + 153.0699 103012.7 182 + 157.0048 13081.3 23 + 168.057 35519.4 62 + 169.065 7722.7 13 + 171.0808 1489.4 2 + 175.0156 122844.9 217 + 187.0306 5102.1 9 + 215.0258 33930.3 60 + 233.0363 31754.4 56 + 251.0468 11613.2 20 +// diff --git a/UFZ/MSBNK-UFZ-WANA0367237762PH.txt b/UFZ/MSBNK-UFZ-WANA0367237762PH.txt new file mode 100644 index 00000000000..c7d4f6fc4bd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0367237762PH.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-UFZ-WANA0367237762PH +RECORD_TITLE: Diphenylphosphate; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diphenylphosphate +CH$NAME: Diphenyl phosphate +CH$NAME: diphenyl hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11O4P +CH$EXACT_MASS: 250.039495462 +CH$SMILES: OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14) +CH$LINK: CAS 838-85-7 +CH$LINK: CHEBI 166468 +CH$LINK: PUBCHEM CID:13282 +CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 12722 +CH$LINK: COMPTOX DTXSID1048207 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.582 min +MS$FOCUSED_ION: BASE_PEAK 251.0477 +MS$FOCUSED_ION: PRECURSOR_M/Z 251.0468 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4900022.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-9500000000-00bfa0b5123c83875f6b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0228 C4H3+ 1 51.0229 -3.17 + 53.0385 C4H5+ 1 53.0386 -2.28 + 65.0386 C5H5+ 1 65.0386 0.02 + 77.0387 C6H5+ 1 77.0386 1.37 + 94.0415 C6H6O+ 1 94.0413 1.87 + 95.0493 C6H7O+ 1 95.0491 2.16 + 98.9844 H4O4P+ 1 98.9842 1.91 + 101.0153 C4H6OP+ 1 101.0151 2.42 + 109.0644 C7H9O+ 1 109.0648 -3.16 + 129.0099 C5H6O2P+ 1 129.01 -1.08 + 138.9947 C6H4O2P+ 1 138.9943 2.83 + 141.0703 C11H9+ 1 141.0699 3.04 + 151.0546 C12H7+ 1 151.0542 2.68 + 152.0623 C12H8+ 1 152.0621 1.96 + 153.0702 C12H9+ 1 153.0699 1.83 + 157.0053 C6H6O3P+ 1 157.0049 2.26 + 168.0573 C12H8O+ 1 168.057 2.16 + 169.0651 C12H9O+ 1 169.0648 2.06 + 175.0158 C6H8O4P+ 1 175.0155 2.11 + 187.0312 C11H8OP+ 1 187.0307 2.26 + 215.0261 C12H8O2P+ 1 215.0256 1.96 + 233.0368 C12H10O3P+ 1 233.0362 2.68 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 51.0228 10251.1 19 + 53.0385 1915.8 3 + 65.0386 2202.2 4 + 77.0387 531645.4 999 + 94.0415 9003.6 16 + 95.0493 186199.5 349 + 98.9844 13736.1 25 + 101.0153 2282.6 4 + 109.0644 1423 2 + 129.0099 1672.8 3 + 138.9947 4332.3 8 + 141.0703 1495.2 2 + 151.0546 13735.7 25 + 152.0623 242409.9 455 + 153.0702 34325.1 64 + 157.0053 10388.7 19 + 168.0573 41717.6 78 + 169.0651 7739.9 14 + 175.0158 66517.6 124 + 187.0312 4300.1 8 + 215.0261 16113.3 30 + 233.0368 10611.7 19 +// diff --git a/UFZ/MSBNK-UFZ-WANA036725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA036725AF82PH.txt new file mode 100644 index 00000000000..e1d7ce2124e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA036725AF82PH.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-UFZ-WANA036725AF82PH +RECORD_TITLE: Diphenylphosphate; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diphenylphosphate +CH$NAME: Diphenyl phosphate +CH$NAME: diphenyl hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11O4P +CH$EXACT_MASS: 250.039495462 +CH$SMILES: OP(=O)(OC1=CC=CC=C1)OC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H11O4P/c13-17(14,15-11-7-3-1-4-8-11)16-12-9-5-2-6-10-12/h1-10H,(H,13,14) +CH$LINK: CAS 838-85-7 +CH$LINK: CHEBI 166468 +CH$LINK: PUBCHEM CID:13282 +CH$LINK: INCHIKEY ASMQGLCHMVWBQR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 12722 +CH$LINK: COMPTOX DTXSID1048207 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.582 min +MS$FOCUSED_ION: BASE_PEAK 251.0477 +MS$FOCUSED_ION: PRECURSOR_M/Z 251.0468 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4900022.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-9400000000-9938898dbde36afacc7a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0228 C4H3+ 1 51.0229 -1.98 + 53.0384 C4H5+ 1 53.0386 -2.57 + 65.0385 C5H5+ 1 65.0386 -0.8 + 77.0387 C6H5+ 1 77.0386 1.97 + 93.0338 C6H5O+ 1 93.0335 3.29 + 94.0416 C6H6O+ 1 94.0413 2.92 + 95.0494 C6H7O+ 1 95.0491 2.72 + 98.9844 H4O4P+ 1 98.9842 2.6 + 101.0153 C4H6OP+ 1 101.0151 2.27 + 106.0417 C7H6O+ 1 106.0413 3.81 + 138.9945 C6H4O2P+ 1 138.9943 0.85 + 141.0704 C11H9+ 1 141.0699 3.79 + 151.0548 C12H7+ 1 151.0542 3.49 + 152.0624 C12H8+ 1 152.0621 2.46 + 153.0702 C12H9+ 1 153.0699 2.33 + 157.0052 C6H6O3P+ 1 157.0049 1.87 + 168.0574 C12H8O+ 1 168.057 2.62 + 169.0654 C12H9O+ 1 169.0648 3.42 + 175.016 C6H8O4P+ 1 175.0155 2.81 + 187.0313 C11H8OP+ 1 187.0307 3.08 + 215.0258 C12H8O2P+ 1 215.0256 0.61 + 233.0373 C12H10O3P+ 1 233.0362 4.78 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 51.0228 19494.7 42 + 53.0384 1768.6 3 + 65.0385 3186.5 6 + 77.0387 462618.6 999 + 93.0338 1124.9 2 + 94.0416 7984 17 + 95.0494 137302.8 296 + 98.9844 14672.5 31 + 101.0153 1870.9 4 + 106.0417 1529.2 3 + 138.9945 2432.9 5 + 141.0704 1952 4 + 151.0548 13949.3 30 + 152.0624 196316.4 423 + 153.0702 10446.6 22 + 157.0052 5843.1 12 + 168.0574 37462.9 80 + 169.0654 5106 11 + 175.016 28279.7 61 + 187.0313 3584.6 7 + 215.0258 7202 15 + 233.0373 2050.6 4 +// diff --git a/UFZ/MSBNK-UFZ-WANA036801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA036801AD6CPH.txt new file mode 100644 index 00000000000..f2652f04740 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA036801AD6CPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA036801AD6CPH +RECORD_TITLE: N-Ethyl-o-toluenesulfonamide; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Ethyl-o-toluenesulfonamide +CH$NAME: N-ethyl-2-methylbenzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H13NO2S +CH$EXACT_MASS: 199.066699656 +CH$SMILES: CCNS(=O)(=O)C1=CC=CC=C1C +CH$IUPAC: InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3 +CH$LINK: CAS 1077-56-1 +CH$LINK: PUBCHEM CID:14110 +CH$LINK: INCHIKEY NATWUQFQFMZVMT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13488 +CH$LINK: COMPTOX DTXSID5052416 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.436 min +MS$FOCUSED_ION: BASE_PEAK 200.0748 +MS$FOCUSED_ION: PRECURSOR_M/Z 200.074 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2450169.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0390000000-3e0efb6770cd3730ee41 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0544 C7H7+ 1 91.0542 1.9 + 109.065 C7H9O+ 1 109.0648 1.9 + 155.0164 C7H7O2S+ 1 155.0161 1.86 + 158.0278 C6H8NO2S+ 1 158.027 4.74 + 200.0743 C9H14NO2S+ 1 200.074 1.86 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 91.0544 47435.8 41 + 109.065 13382.2 11 + 155.0164 387627 340 + 158.0278 1211.1 1 + 200.0743 1136421.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA036803B085PH.txt b/UFZ/MSBNK-UFZ-WANA036803B085PH.txt new file mode 100644 index 00000000000..926c871d542 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA036803B085PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA036803B085PH +RECORD_TITLE: N-Ethyl-o-toluenesulfonamide; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Ethyl-o-toluenesulfonamide +CH$NAME: N-ethyl-2-methylbenzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H13NO2S +CH$EXACT_MASS: 199.066699656 +CH$SMILES: CCNS(=O)(=O)C1=CC=CC=C1C +CH$IUPAC: InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3 +CH$LINK: CAS 1077-56-1 +CH$LINK: PUBCHEM CID:14110 +CH$LINK: INCHIKEY NATWUQFQFMZVMT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13488 +CH$LINK: COMPTOX DTXSID5052416 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.436 min +MS$FOCUSED_ION: BASE_PEAK 200.0748 +MS$FOCUSED_ION: PRECURSOR_M/Z 200.074 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2450169.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0pb9-2970000000-1b69e2d8c8ba38a174af +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -3.22 + 91.0543 C7H7+ 1 91.0542 0.65 + 108.057 C7H8O+ 1 108.057 0.57 + 109.0649 C7H9O+ 1 109.0648 0.85 + 120.0575 C8H8O+ 1 120.057 4.48 + 155.0162 C7H7O2S+ 1 155.0161 0.78 + 200.0742 C9H14NO2S+ 1 200.074 0.95 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 65.0384 8551.8 6 + 91.0543 412601.7 329 + 108.057 5653.1 4 + 109.0649 136356.7 108 + 120.0575 6559 5 + 155.0162 1249911.4 999 + 200.0742 1128993.5 902 +// diff --git a/UFZ/MSBNK-UFZ-WANA036805070APH.txt b/UFZ/MSBNK-UFZ-WANA036805070APH.txt new file mode 100644 index 00000000000..e53fc6302bd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA036805070APH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA036805070APH +RECORD_TITLE: N-Ethyl-o-toluenesulfonamide; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Ethyl-o-toluenesulfonamide +CH$NAME: N-ethyl-2-methylbenzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H13NO2S +CH$EXACT_MASS: 199.066699656 +CH$SMILES: CCNS(=O)(=O)C1=CC=CC=C1C +CH$IUPAC: InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3 +CH$LINK: CAS 1077-56-1 +CH$LINK: PUBCHEM CID:14110 +CH$LINK: INCHIKEY NATWUQFQFMZVMT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13488 +CH$LINK: COMPTOX DTXSID5052416 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.436 min +MS$FOCUSED_ION: BASE_PEAK 200.0748 +MS$FOCUSED_ION: PRECURSOR_M/Z 200.074 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2450169.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-4910000000-8e47b4c92db5726b15e8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.98 + 91.0542 C7H7+ 1 91.0542 0.14 + 108.0571 C7H8O+ 1 108.057 1.34 + 109.0648 C7H9O+ 1 109.0648 0.5 + 120.0574 C8H8O+ 1 120.057 3.97 + 155.0162 C7H7O2S+ 1 155.0161 0.48 + 172.0434 C7H10NO2S+ 1 172.0427 4.43 + 200.0741 C9H14NO2S+ 1 200.074 0.57 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 65.0384 17951.6 8 + 91.0542 1162770.5 529 + 108.0571 15431.7 7 + 109.0648 397470.4 181 + 120.0574 18476.2 8 + 155.0162 2191939.2 999 + 172.0434 3778.1 1 + 200.0741 393781.3 179 +// diff --git a/UFZ/MSBNK-UFZ-WANA036811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA036811C9CFPH.txt new file mode 100644 index 00000000000..f3a2a22aae8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA036811C9CFPH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA036811C9CFPH +RECORD_TITLE: N-Ethyl-o-toluenesulfonamide; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Ethyl-o-toluenesulfonamide +CH$NAME: N-ethyl-2-methylbenzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H13NO2S +CH$EXACT_MASS: 199.066699656 +CH$SMILES: CCNS(=O)(=O)C1=CC=CC=C1C +CH$IUPAC: InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3 +CH$LINK: CAS 1077-56-1 +CH$LINK: PUBCHEM CID:14110 +CH$LINK: INCHIKEY NATWUQFQFMZVMT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13488 +CH$LINK: COMPTOX DTXSID5052416 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.447 min +MS$FOCUSED_ION: BASE_PEAK 200.0749 +MS$FOCUSED_ION: PRECURSOR_M/Z 200.074 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7091419 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4l-8900000000-bb19944b016217a21ea8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.22 + 91.0543 C7H7+ 1 91.0542 0.45 + 108.057 C7H8O+ 1 108.057 0.15 + 109.0649 C7H9O+ 1 109.0648 0.56 + 120.0573 C8H8O+ 1 120.057 2.41 + 140.9999 C6H5O2S+ 1 141.0005 -3.79 + 155.0162 C7H7O2S+ 1 155.0161 0.52 + 200.0741 C9H14NO2S+ 1 200.074 0.47 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 65.0384 13986.5 14 + 91.0543 970452.2 999 + 108.057 14049.7 14 + 109.0649 328189.8 337 + 120.0573 15287.4 15 + 140.9999 1967.3 2 + 155.0162 728041.8 749 + 200.0741 22165.9 22 +// diff --git a/UFZ/MSBNK-UFZ-WANA036813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA036813D9F1PH.txt new file mode 100644 index 00000000000..1aad7e3c807 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA036813D9F1PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA036813D9F1PH +RECORD_TITLE: N-Ethyl-o-toluenesulfonamide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Ethyl-o-toluenesulfonamide +CH$NAME: N-ethyl-2-methylbenzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H13NO2S +CH$EXACT_MASS: 199.066699656 +CH$SMILES: CCNS(=O)(=O)C1=CC=CC=C1C +CH$IUPAC: InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3 +CH$LINK: CAS 1077-56-1 +CH$LINK: PUBCHEM CID:14110 +CH$LINK: INCHIKEY NATWUQFQFMZVMT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13488 +CH$LINK: COMPTOX DTXSID5052416 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.447 min +MS$FOCUSED_ION: BASE_PEAK 200.0749 +MS$FOCUSED_ION: PRECURSOR_M/Z 200.074 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7091419 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052f-9400000000-725477251318b0105408 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.75 + 91.0543 C7H7+ 1 91.0542 0.87 + 108.0571 C7H8O+ 1 108.057 1.49 + 109.0649 C7H9O+ 1 109.0648 0.98 + 120.0573 C8H8O+ 1 120.057 2.92 + 155.0163 C7H7O2S+ 1 155.0161 0.91 + 200.0731 C9H14NO2S+ 1 200.074 -4.18 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 65.0385 28627.3 12 + 91.0543 2354554.5 999 + 108.0571 25052.6 10 + 109.0649 679947.9 288 + 120.0573 28844 12 + 155.0163 531986.8 225 + 200.0731 4010 1 +// diff --git a/UFZ/MSBNK-UFZ-WANA0368155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0368155BE0PH.txt new file mode 100644 index 00000000000..0d66e494e60 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0368155BE0PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA0368155BE0PH +RECORD_TITLE: N-Ethyl-o-toluenesulfonamide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Ethyl-o-toluenesulfonamide +CH$NAME: N-ethyl-2-methylbenzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H13NO2S +CH$EXACT_MASS: 199.066699656 +CH$SMILES: CCNS(=O)(=O)C1=CC=CC=C1C +CH$IUPAC: InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3 +CH$LINK: CAS 1077-56-1 +CH$LINK: PUBCHEM CID:14110 +CH$LINK: INCHIKEY NATWUQFQFMZVMT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13488 +CH$LINK: COMPTOX DTXSID5052416 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.447 min +MS$FOCUSED_ION: BASE_PEAK 200.0749 +MS$FOCUSED_ION: PRECURSOR_M/Z 200.074 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7091419 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9200000000-a6d8abd1dc316112257b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.4 + 91.0543 C7H7+ 1 91.0542 1.04 + 108.0571 C7H8O+ 1 108.057 1.21 + 109.0649 C7H9O+ 1 109.0648 1.19 + 120.0574 C8H8O+ 1 120.057 3.94 + 155.0163 C7H7O2S+ 1 155.0161 1.31 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 65.0385 43893.6 10 + 91.0543 4093938 999 + 108.0571 32888.1 8 + 109.0649 826093.2 201 + 120.0574 27544.5 6 + 155.0163 171180.5 41 +// diff --git a/UFZ/MSBNK-UFZ-WANA0368213166PH.txt b/UFZ/MSBNK-UFZ-WANA0368213166PH.txt new file mode 100644 index 00000000000..07fb7ba6a5c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0368213166PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA0368213166PH +RECORD_TITLE: N-Ethyl-o-toluenesulfonamide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Ethyl-o-toluenesulfonamide +CH$NAME: N-ethyl-2-methylbenzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H13NO2S +CH$EXACT_MASS: 199.066699656 +CH$SMILES: CCNS(=O)(=O)C1=CC=CC=C1C +CH$IUPAC: InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3 +CH$LINK: CAS 1077-56-1 +CH$LINK: PUBCHEM CID:14110 +CH$LINK: INCHIKEY NATWUQFQFMZVMT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13488 +CH$LINK: COMPTOX DTXSID5052416 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.554 min +MS$FOCUSED_ION: BASE_PEAK 200.0748 +MS$FOCUSED_ION: PRECURSOR_M/Z 200.074 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20635248 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9100000000-5009e82d230c039bc02d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -1.97 + 91.0543 C7H7+ 1 91.0542 0.27 + 108.057 C7H8O+ 1 108.057 0.63 + 109.0648 C7H9O+ 1 109.0648 0.48 + 120.0573 C8H8O+ 1 120.057 2.6 + 155.0163 C7H7O2S+ 1 155.0161 1.03 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 65.0384 62467 17 + 91.0543 3492172.5 999 + 108.057 11867.4 3 + 109.0648 391866 112 + 120.0573 14786 4 + 155.0163 22250.4 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA0368237762PH.txt b/UFZ/MSBNK-UFZ-WANA0368237762PH.txt new file mode 100644 index 00000000000..aec690e5c60 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0368237762PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA0368237762PH +RECORD_TITLE: N-Ethyl-o-toluenesulfonamide; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Ethyl-o-toluenesulfonamide +CH$NAME: N-ethyl-2-methylbenzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H13NO2S +CH$EXACT_MASS: 199.066699656 +CH$SMILES: CCNS(=O)(=O)C1=CC=CC=C1C +CH$IUPAC: InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3 +CH$LINK: CAS 1077-56-1 +CH$LINK: PUBCHEM CID:14110 +CH$LINK: INCHIKEY NATWUQFQFMZVMT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13488 +CH$LINK: COMPTOX DTXSID5052416 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.554 min +MS$FOCUSED_ION: BASE_PEAK 200.0748 +MS$FOCUSED_ION: PRECURSOR_M/Z 200.074 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20635248 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-46aaf259e8a9cc3d2cf3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.32 + 91.0542 C7H7+ 1 91.0542 -0.07 + 108.057 C7H8O+ 1 108.057 0.77 + 109.0648 C7H9O+ 1 109.0648 0.2 + 120.0573 C8H8O+ 1 120.057 3.17 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 65.0384 150445.4 49 + 91.0542 3007250.2 999 + 108.057 6258.7 2 + 109.0648 190595.6 63 + 120.0573 7941.5 2 +// diff --git a/UFZ/MSBNK-UFZ-WANA036825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA036825AF82PH.txt new file mode 100644 index 00000000000..67d469bb191 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA036825AF82PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA036825AF82PH +RECORD_TITLE: N-Ethyl-o-toluenesulfonamide; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Ethyl-o-toluenesulfonamide +CH$NAME: N-ethyl-2-methylbenzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H13NO2S +CH$EXACT_MASS: 199.066699656 +CH$SMILES: CCNS(=O)(=O)C1=CC=CC=C1C +CH$IUPAC: InChI=1S/C9H13NO2S/c1-3-10-13(11,12)9-7-5-4-6-8(9)2/h4-7,10H,3H2,1-2H3 +CH$LINK: CAS 1077-56-1 +CH$LINK: PUBCHEM CID:14110 +CH$LINK: INCHIKEY NATWUQFQFMZVMT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13488 +CH$LINK: COMPTOX DTXSID5052416 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.554 min +MS$FOCUSED_ION: BASE_PEAK 200.0748 +MS$FOCUSED_ION: PRECURSOR_M/Z 200.074 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20635248 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-d7cd2a46652f619c12ac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.68 + 91.0542 C7H7+ 1 91.0542 -0.4 + 109.0648 C7H9O+ 1 109.0648 -0.29 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 65.0384 256316.8 109 + 91.0542 2331091 999 + 109.0648 84412.2 36 +// diff --git a/UFZ/MSBNK-UFZ-WANA036901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA036901AD6CPH.txt new file mode 100644 index 00000000000..46b5febe571 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA036901AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA036901AD6CPH +RECORD_TITLE: 2-(Methylthio)benzothiazole; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-(Methylthio)benzothiazole +CH$NAME: 2-methylsulfanyl-1,3-benzothiazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H7NS2 +CH$EXACT_MASS: 181.001991224 +CH$SMILES: CSC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +CH$LINK: CAS 615-22-5 +CH$LINK: CHEBI 1217 +CH$LINK: KEGG C10910 +CH$LINK: PUBCHEM CID:11989 +CH$LINK: INCHIKEY UTBVIMLZIRIFFR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 11494 +CH$LINK: COMPTOX DTXSID70274236 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.764 min +MS$FOCUSED_ION: BASE_PEAK 182.0097 +MS$FOCUSED_ION: PRECURSOR_M/Z 182.0093 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9982165 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-1c18064ab52c38f0a1c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 166.9857 C7H5NS2+ 1 166.9858 -0.54 + 182.0094 C8H8NS2+ 1 182.0093 0.46 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 166.9857 6101.3 2 + 182.0094 2340352 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA036903B085PH.txt b/UFZ/MSBNK-UFZ-WANA036903B085PH.txt new file mode 100644 index 00000000000..e1a614b15df --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA036903B085PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA036903B085PH +RECORD_TITLE: 2-(Methylthio)benzothiazole; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-(Methylthio)benzothiazole +CH$NAME: 2-methylsulfanyl-1,3-benzothiazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H7NS2 +CH$EXACT_MASS: 181.001991224 +CH$SMILES: CSC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +CH$LINK: CAS 615-22-5 +CH$LINK: CHEBI 1217 +CH$LINK: KEGG C10910 +CH$LINK: PUBCHEM CID:11989 +CH$LINK: INCHIKEY UTBVIMLZIRIFFR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 11494 +CH$LINK: COMPTOX DTXSID70274236 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.764 min +MS$FOCUSED_ION: BASE_PEAK 182.0097 +MS$FOCUSED_ION: PRECURSOR_M/Z 182.0093 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9982165 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-1c18064ab52c38f0a1c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 166.9857 C7H5NS2+ 1 166.9858 -0.63 + 182.0094 C8H8NS2+ 1 182.0093 0.71 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 166.9857 4862 2 + 182.0094 2070496.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA036905070APH.txt b/UFZ/MSBNK-UFZ-WANA036905070APH.txt new file mode 100644 index 00000000000..434c656f28b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA036905070APH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA036905070APH +RECORD_TITLE: 2-(Methylthio)benzothiazole; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-(Methylthio)benzothiazole +CH$NAME: 2-methylsulfanyl-1,3-benzothiazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H7NS2 +CH$EXACT_MASS: 181.001991224 +CH$SMILES: CSC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +CH$LINK: CAS 615-22-5 +CH$LINK: CHEBI 1217 +CH$LINK: KEGG C10910 +CH$LINK: PUBCHEM CID:11989 +CH$LINK: INCHIKEY UTBVIMLZIRIFFR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 11494 +CH$LINK: COMPTOX DTXSID70274236 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.764 min +MS$FOCUSED_ION: BASE_PEAK 182.0097 +MS$FOCUSED_ION: PRECURSOR_M/Z 182.0093 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9982165 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-b9d5c50253b4fe18fb2f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 166.9857 C7H5NS2+ 1 166.9858 -0.54 + 182.0092 C8H8NS2+ 1 182.0093 -0.21 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 166.9857 12335.1 5 + 182.0092 2083995.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA036911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA036911C9CFPH.txt new file mode 100644 index 00000000000..e4283689a69 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA036911C9CFPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA036911C9CFPH +RECORD_TITLE: 2-(Methylthio)benzothiazole; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-(Methylthio)benzothiazole +CH$NAME: 2-methylsulfanyl-1,3-benzothiazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H7NS2 +CH$EXACT_MASS: 181.001991224 +CH$SMILES: CSC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +CH$LINK: CAS 615-22-5 +CH$LINK: CHEBI 1217 +CH$LINK: KEGG C10910 +CH$LINK: PUBCHEM CID:11989 +CH$LINK: INCHIKEY UTBVIMLZIRIFFR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 11494 +CH$LINK: COMPTOX DTXSID70274236 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.745 min +MS$FOCUSED_ION: BASE_PEAK 182.0098 +MS$FOCUSED_ION: PRECURSOR_M/Z 182.0093 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9709008 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-6574671d4341c2a8c3a7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 135.0139 C7H5NS+ 1 135.0137 1.4 + 136.0216 C7H6NS+ 1 136.0215 0.6 + 166.9859 C7H5NS2+ 1 166.9858 0.69 + 182.0093 C8H8NS2+ 1 182.0093 0.21 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 135.0139 4883.8 1 + 136.0216 2916.8 1 + 166.9859 146569.5 52 + 182.0093 2795706.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA036913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA036913D9F1PH.txt new file mode 100644 index 00000000000..1d6a187a343 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA036913D9F1PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA036913D9F1PH +RECORD_TITLE: 2-(Methylthio)benzothiazole; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-(Methylthio)benzothiazole +CH$NAME: 2-methylsulfanyl-1,3-benzothiazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H7NS2 +CH$EXACT_MASS: 181.001991224 +CH$SMILES: CSC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +CH$LINK: CAS 615-22-5 +CH$LINK: CHEBI 1217 +CH$LINK: KEGG C10910 +CH$LINK: PUBCHEM CID:11989 +CH$LINK: INCHIKEY UTBVIMLZIRIFFR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 11494 +CH$LINK: COMPTOX DTXSID70274236 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.745 min +MS$FOCUSED_ION: BASE_PEAK 182.0098 +MS$FOCUSED_ION: PRECURSOR_M/Z 182.0093 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9709008 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-a4c48b75cbb6ef222eee +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0107 C6H5S+ 1 109.0106 0.61 + 135.0137 C7H5NS+ 1 135.0137 -0.19 + 136.0216 C7H6NS+ 1 136.0215 0.26 + 166.9858 C7H5NS2+ 1 166.9858 0.14 + 182.0092 C8H8NS2+ 1 182.0093 -0.38 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 109.0107 7199.5 2 + 135.0137 27590.8 10 + 136.0216 10065.4 3 + 166.9858 627967.1 232 + 182.0092 2697072.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0369155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0369155BE0PH.txt new file mode 100644 index 00000000000..dd3bd6542c7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0369155BE0PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA0369155BE0PH +RECORD_TITLE: 2-(Methylthio)benzothiazole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-(Methylthio)benzothiazole +CH$NAME: 2-methylsulfanyl-1,3-benzothiazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H7NS2 +CH$EXACT_MASS: 181.001991224 +CH$SMILES: CSC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +CH$LINK: CAS 615-22-5 +CH$LINK: CHEBI 1217 +CH$LINK: KEGG C10910 +CH$LINK: PUBCHEM CID:11989 +CH$LINK: INCHIKEY UTBVIMLZIRIFFR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 11494 +CH$LINK: COMPTOX DTXSID70274236 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.745 min +MS$FOCUSED_ION: BASE_PEAK 182.0098 +MS$FOCUSED_ION: PRECURSOR_M/Z 182.0093 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9709008 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00lr-0900000000-143a6c4d15bb01a1d3f1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0107 C6H5S+ 1 109.0106 0.82 + 124.0341 C7H8S+ 1 124.0341 -0.59 + 135.0138 C7H5NS+ 1 135.0137 0.72 + 136.0217 C7H6NS+ 1 136.0215 1.04 + 149.0296 C8H7NS+ 1 149.0294 1.31 + 150.0375 C8H8NS+ 1 150.0372 1.9 + 165.9785 C7H4NS2+ 1 165.978 3.18 + 166.9859 C7H5NS2+ 1 166.9858 0.78 + 182.0093 C8H8NS2+ 1 182.0093 0.38 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 109.0107 16523.7 9 + 124.0341 3500 2 + 135.0138 57797.4 34 + 136.0217 18089.5 10 + 149.0296 3701.3 2 + 150.0375 2251.4 1 + 165.9785 3612.6 2 + 166.9859 1191376.5 717 + 182.0093 1658220.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0369213166PH.txt b/UFZ/MSBNK-UFZ-WANA0369213166PH.txt new file mode 100644 index 00000000000..8bba2260645 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0369213166PH.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-UFZ-WANA0369213166PH +RECORD_TITLE: 2-(Methylthio)benzothiazole; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-(Methylthio)benzothiazole +CH$NAME: 2-methylsulfanyl-1,3-benzothiazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H7NS2 +CH$EXACT_MASS: 181.001991224 +CH$SMILES: CSC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +CH$LINK: CAS 615-22-5 +CH$LINK: CHEBI 1217 +CH$LINK: KEGG C10910 +CH$LINK: PUBCHEM CID:11989 +CH$LINK: INCHIKEY UTBVIMLZIRIFFR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 11494 +CH$LINK: COMPTOX DTXSID70274236 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.788 min +MS$FOCUSED_ION: BASE_PEAK 182.0098 +MS$FOCUSED_ION: PRECURSOR_M/Z 182.0093 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7767739.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0159-0900000000-726c82f50c6b562b618a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9668 CH3S2+ 1 78.9671 -3.25 + 91.0417 C6H5N+ 1 91.0417 0.47 + 109.0107 C6H5S+ 1 109.0106 0.53 + 123.0137 C6H5NS+ 1 123.0137 0.06 + 124.0342 C7H8S+ 1 124.0341 0.29 + 135.0138 C7H5NS+ 1 135.0137 0.63 + 136.0216 C7H6NS+ 1 136.0215 0.18 + 149.0294 C8H7NS+ 1 149.0294 -0.11 + 150.0374 C8H8NS+ 1 150.0372 1.62 + 165.9784 C7H4NS2+ 1 165.978 2.88 + 166.9859 C7H5NS2+ 1 166.9858 0.58 + 182.0093 C8H8NS2+ 1 182.0093 0.23 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 78.9668 2372.7 1 + 91.0417 2604.4 1 + 109.0107 31155.7 17 + 123.0137 6028.1 3 + 124.0342 4304.6 2 + 135.0138 90831.2 52 + 136.0216 21581.6 12 + 149.0294 4747.6 2 + 150.0374 3527.5 2 + 165.9784 5358.2 3 + 166.9859 1742358.6 999 + 182.0093 992402 569 +// diff --git a/UFZ/MSBNK-UFZ-WANA0369237762PH.txt b/UFZ/MSBNK-UFZ-WANA0369237762PH.txt new file mode 100644 index 00000000000..fe2d1deed22 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0369237762PH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA0369237762PH +RECORD_TITLE: 2-(Methylthio)benzothiazole; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-(Methylthio)benzothiazole +CH$NAME: 2-methylsulfanyl-1,3-benzothiazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H7NS2 +CH$EXACT_MASS: 181.001991224 +CH$SMILES: CSC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +CH$LINK: CAS 615-22-5 +CH$LINK: CHEBI 1217 +CH$LINK: KEGG C10910 +CH$LINK: PUBCHEM CID:11989 +CH$LINK: INCHIKEY UTBVIMLZIRIFFR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 11494 +CH$LINK: COMPTOX DTXSID70274236 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.788 min +MS$FOCUSED_ION: BASE_PEAK 182.0098 +MS$FOCUSED_ION: PRECURSOR_M/Z 182.0093 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7767739.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-f5b97cb2a8609a18d5f1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9434 S2+ 1 63.9436 -2.68 + 78.9671 CH3S2+ 1 78.9671 0.61 + 91.0417 C6H5N+ 1 91.0417 0.55 + 103.0417 C7H5N+ 1 103.0417 0.84 + 109.0108 C6H5S+ 1 109.0106 1.02 + 123.0138 C6H5NS+ 1 123.0137 0.62 + 124.0342 C7H8S+ 1 124.0341 0.35 + 135.0139 C7H5NS+ 1 135.0137 1.08 + 136.0217 C7H6NS+ 1 136.0215 1.19 + 139.975 C6H4S2+ 1 139.9749 1 + 149.0295 C8H7NS+ 1 149.0294 1.12 + 150.0373 C8H8NS+ 1 150.0372 0.6 + 165.9783 C7H4NS2+ 1 165.978 1.78 + 166.986 C7H5NS2+ 1 166.9858 0.95 + 182.0094 C8H8NS2+ 1 182.0093 0.73 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 63.9434 7067.7 3 + 78.9671 2384.3 1 + 91.0417 15886.7 8 + 103.0417 3531.2 1 + 109.0108 52276.4 27 + 123.0138 30472.2 16 + 124.0342 4175.2 2 + 135.0139 101061.4 53 + 136.0217 18501 9 + 139.975 8914.2 4 + 149.0295 4954.3 2 + 150.0373 3876.1 2 + 165.9783 6769.8 3 + 166.986 1882840.9 999 + 182.0094 466601.3 247 +// diff --git a/UFZ/MSBNK-UFZ-WANA036925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA036925AF82PH.txt new file mode 100644 index 00000000000..03c02c1fa3c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA036925AF82PH.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-UFZ-WANA036925AF82PH +RECORD_TITLE: 2-(Methylthio)benzothiazole; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-(Methylthio)benzothiazole +CH$NAME: 2-methylsulfanyl-1,3-benzothiazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H7NS2 +CH$EXACT_MASS: 181.001991224 +CH$SMILES: CSC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C8H7NS2/c1-10-8-9-6-4-2-3-5-7(6)11-8/h2-5H,1H3 +CH$LINK: CAS 615-22-5 +CH$LINK: CHEBI 1217 +CH$LINK: KEGG C10910 +CH$LINK: PUBCHEM CID:11989 +CH$LINK: INCHIKEY UTBVIMLZIRIFFR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 11494 +CH$LINK: COMPTOX DTXSID70274236 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.788 min +MS$FOCUSED_ION: BASE_PEAK 182.0098 +MS$FOCUSED_ION: PRECURSOR_M/Z 182.0093 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7767739.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-825d1cc69f7ea3df5942 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.9435 S2+ 1 63.9436 -0.89 + 91.0418 C6H5N+ 1 91.0417 2.06 + 103.0419 C7H5N+ 1 103.0417 1.95 + 108.003 C6H4S+ 1 108.0028 1.67 + 109.0109 C6H5S+ 1 109.0106 2.14 + 123.014 C6H5NS+ 1 123.0137 2.05 + 124.0344 C7H8S+ 1 124.0341 2.32 + 134.0065 C7H4NS+ 1 134.0059 4.16 + 135.014 C7H5NS+ 1 135.0137 2.1 + 136.0218 C7H6NS+ 1 136.0215 1.97 + 139.9752 C6H4S2+ 1 139.9749 2.3 + 149.0297 C8H7NS+ 1 149.0294 2.45 + 150.0374 C8H8NS+ 1 150.0372 1.62 + 165.9786 C7H4NS2+ 1 165.978 3.52 + 166.9861 C7H5NS2+ 1 166.9858 1.95 + 182.0096 C8H8NS2+ 1 182.0093 1.82 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 63.9435 13216.4 7 + 91.0418 46027.1 25 + 103.0419 15260.8 8 + 108.003 6265.4 3 + 109.0109 99788 54 + 123.014 79269.5 43 + 124.0344 3382.3 1 + 134.0065 2341 1 + 135.014 112717.5 61 + 136.0218 13563.4 7 + 139.9752 25174.9 13 + 149.0297 3965.5 2 + 150.0374 3135.2 1 + 165.9786 5399.1 2 + 166.9861 1829161.5 999 + 182.0096 189199.4 103 +// diff --git a/UFZ/MSBNK-UFZ-WANA037401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA037401AD6CPH.txt new file mode 100644 index 00000000000..5fee4fe6f42 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA037401AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA037401AD6CPH +RECORD_TITLE: Methylchloroisothiazolinone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methylchloroisothiazolinone +CH$NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one +CH$NAME: 5-chloro-2-methyl-1,2-thiazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C4H4ClNOS +CH$EXACT_MASS: 148.970212428 +CH$SMILES: CN1SC(Cl)=CC1=O +CH$IUPAC: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 +CH$LINK: CAS 26172-55-4 +CH$LINK: CHEBI 53621 +CH$LINK: PUBCHEM CID:33344 +CH$LINK: INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 30800 +CH$LINK: COMPTOX DTXSID9034286 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-160 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.974 min +MS$FOCUSED_ION: BASE_PEAK 169.0767 +MS$FOCUSED_ION: PRECURSOR_M/Z 149.9775 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10670005 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-b5163c1f5daf0d0e9491 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 149.9775 C4H5ClNOS+ 1 149.9775 0.15 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 149.9775 2312750.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA037403B085PH.txt b/UFZ/MSBNK-UFZ-WANA037403B085PH.txt new file mode 100644 index 00000000000..1b44418eafd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA037403B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA037403B085PH +RECORD_TITLE: Methylchloroisothiazolinone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methylchloroisothiazolinone +CH$NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one +CH$NAME: 5-chloro-2-methyl-1,2-thiazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C4H4ClNOS +CH$EXACT_MASS: 148.970212428 +CH$SMILES: CN1SC(Cl)=CC1=O +CH$IUPAC: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 +CH$LINK: CAS 26172-55-4 +CH$LINK: CHEBI 53621 +CH$LINK: PUBCHEM CID:33344 +CH$LINK: INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 30800 +CH$LINK: COMPTOX DTXSID9034286 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-160 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.974 min +MS$FOCUSED_ION: BASE_PEAK 169.0767 +MS$FOCUSED_ION: PRECURSOR_M/Z 149.9775 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10670005 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-b5163c1f5daf0d0e9491 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 149.9775 C4H5ClNOS+ 1 149.9775 0.35 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 149.9775 2297926.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA037405070APH.txt b/UFZ/MSBNK-UFZ-WANA037405070APH.txt new file mode 100644 index 00000000000..5fc4952819c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA037405070APH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA037405070APH +RECORD_TITLE: Methylchloroisothiazolinone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methylchloroisothiazolinone +CH$NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one +CH$NAME: 5-chloro-2-methyl-1,2-thiazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C4H4ClNOS +CH$EXACT_MASS: 148.970212428 +CH$SMILES: CN1SC(Cl)=CC1=O +CH$IUPAC: InChI=1S/C4H4ClNOS/c1-6-4(7)2-3(5)8-6/h2H,1H3 +CH$LINK: CAS 26172-55-4 +CH$LINK: CHEBI 53621 +CH$LINK: PUBCHEM CID:33344 +CH$LINK: INCHIKEY DHNRXBZYEKSXIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 30800 +CH$LINK: COMPTOX DTXSID9034286 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-160 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.974 min +MS$FOCUSED_ION: BASE_PEAK 169.0767 +MS$FOCUSED_ION: PRECURSOR_M/Z 149.9775 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10670005 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-b5163c1f5daf0d0e9491 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 149.9775 C4H5ClNOS+ 1 149.9775 0.35 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 149.9775 3014500.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA037801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA037801AD6CPH.txt new file mode 100644 index 00000000000..849f0116848 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA037801AD6CPH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA037801AD6CPH +RECORD_TITLE: Aniline Yellow; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Aniline Yellow +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11N3 +CH$EXACT_MASS: 197.095297352 +CH$SMILES: NC1=CC=C(C=C1)\N=N\C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+ +CH$LINK: CAS 60-09-3 +CH$LINK: CHEBI 233869 +CH$LINK: INCHIKEY QPQKUYVSJWQSDY-CCEZHUSRSA-N +CH$LINK: CHEMSPIDER 5828 +CH$LINK: COMPTOX DTXSID40859039 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-210 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.591 min +MS$FOCUSED_ION: BASE_PEAK 198.1026 +MS$FOCUSED_ION: PRECURSOR_M/Z 198.1026 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 42196868 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-9370a8e6be89a805f060 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0383 C6H5+ 1 77.0386 -3.61 + 105.0445 C6H5N2+ 1 105.0447 -2.21 + 198.102 C12H12N3+ 1 198.1026 -2.66 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 77.0383 139051 7 + 105.0445 51688.5 2 + 198.102 17869562 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA037803B085PH.txt b/UFZ/MSBNK-UFZ-WANA037803B085PH.txt new file mode 100644 index 00000000000..bde1d99b05b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA037803B085PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA037803B085PH +RECORD_TITLE: Aniline Yellow; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Aniline Yellow +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11N3 +CH$EXACT_MASS: 197.095297352 +CH$SMILES: NC1=CC=C(C=C1)\N=N\C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+ +CH$LINK: CAS 60-09-3 +CH$LINK: CHEBI 233869 +CH$LINK: INCHIKEY QPQKUYVSJWQSDY-CCEZHUSRSA-N +CH$LINK: CHEMSPIDER 5828 +CH$LINK: COMPTOX DTXSID40859039 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-210 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.591 min +MS$FOCUSED_ION: BASE_PEAK 198.1026 +MS$FOCUSED_ION: PRECURSOR_M/Z 198.1026 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 42196868 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-d87441ce535a5ead6bcb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0383 C6H5+ 1 77.0386 -4 + 105.0444 C6H5N2+ 1 105.0447 -2.86 + 198.1021 C12H12N3+ 1 198.1026 -2.43 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 77.0383 249896.6 22 + 105.0444 87504.8 8 + 198.1021 10902454 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA037805070APH.txt b/UFZ/MSBNK-UFZ-WANA037805070APH.txt new file mode 100644 index 00000000000..f03fb4ffd22 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA037805070APH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA037805070APH +RECORD_TITLE: Aniline Yellow; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Aniline Yellow +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11N3 +CH$EXACT_MASS: 197.095297352 +CH$SMILES: NC1=CC=C(C=C1)\N=N\C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H11N3/c13-10-6-8-12(9-7-10)15-14-11-4-2-1-3-5-11/h1-9H,13H2/b15-14+ +CH$LINK: CAS 60-09-3 +CH$LINK: CHEBI 233869 +CH$LINK: INCHIKEY QPQKUYVSJWQSDY-CCEZHUSRSA-N +CH$LINK: CHEMSPIDER 5828 +CH$LINK: COMPTOX DTXSID40859039 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-210 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.591 min +MS$FOCUSED_ION: BASE_PEAK 198.1026 +MS$FOCUSED_ION: PRECURSOR_M/Z 198.1026 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 42196868 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-1900000000-ec9e780519612608db66 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0382 C6H5+ 1 77.0386 -4.4 + 92.0495 C6H6N+ 1 92.0495 0.11 + 93.057 C6H7N+ 1 93.0573 -3.07 + 105.0444 C6H5N2+ 1 105.0447 -2.79 + 198.102 C12H12N3+ 1 198.1026 -2.66 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 77.0382 1104538.2 163 + 92.0495 8706.4 1 + 93.057 16043.9 2 + 105.0444 332458.6 49 + 198.102 6728727.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0379213166PH.txt b/UFZ/MSBNK-UFZ-WANA0379213166PH.txt new file mode 100644 index 00000000000..08e448734a1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0379213166PH.txt @@ -0,0 +1,139 @@ +ACCESSION: MSBNK-UFZ-WANA0379213166PH +RECORD_TITLE: 4,4`-Methylene-bis(2-methyl aniline); LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4,4`-Methylene-bis(2-methyl aniline) +CH$NAME: 4,4`-Methylenebis(2-methylaniline) +CH$NAME: 4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18N2 +CH$EXACT_MASS: 226.146998576 +CH$SMILES: CC1=C(N)C=CC(CC2=CC(C)=C(N)C=C2)=C1 +CH$IUPAC: InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3 +CH$LINK: CAS 838-88-0 +CH$LINK: CHEBI 82343 +CH$LINK: KEGG C19260 +CH$LINK: PUBCHEM CID:13283 +CH$LINK: INCHIKEY WECDUOXQLAIPQW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 12723 +CH$LINK: COMPTOX DTXSID5020867 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.964 min +MS$FOCUSED_ION: BASE_PEAK 108.0809 +MS$FOCUSED_ION: PRECURSOR_M/Z 227.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10531212 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-99293ac50c5dec890f3c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0492 C4H6N+ 1 68.0495 -3.35 + 77.0383 C6H5+ 1 77.0386 -3.98 + 79.0539 C6H7+ 1 79.0542 -3.93 + 80.0494 C5H6N+ 1 80.0495 -1.35 + 81.0571 C5H7N+ 1 81.0573 -1.97 + 91.0541 C7H7+ 1 91.0542 -1.74 + 103.054 C8H7+ 1 103.0542 -2.45 + 105.0701 C8H9+ 1 105.0699 2.53 + 107.0728 C7H9N+ 1 107.073 -1.41 + 118.0649 C8H8N+ 1 118.0651 -2.18 + 120.0805 C8H10N+ 1 120.0808 -2.27 + 128.0618 C10H8+ 1 128.0621 -1.75 + 129.0695 C10H9+ 1 129.0699 -2.68 + 141.0698 C11H9+ 1 141.0699 -0.53 + 142.0775 C11H10+ 1 142.0777 -1.51 + 143.0852 C11H11+ 1 143.0855 -2.35 + 144.0806 C10H10N+ 1 144.0808 -1.16 + 145.0886 C10H11N+ 1 145.0886 -0.31 + 154.0775 C12H10+ 1 154.0777 -1.36 + 155.0851 C12H11+ 1 155.0855 -2.54 + 157.0888 C11H11N+ 1 157.0886 0.99 + 157.1011 C12H13+ 1 157.1012 -0.29 + 165.07 C13H9+ 1 165.0699 0.75 + 166.0769 C13H10+ 1 166.0777 -4.77 + 167.0728 C12H9N+ 1 167.073 -1.06 + 167.0851 C13H11+ 1 167.0855 -2.54 + 168.0805 C12H10N+ 1 168.0808 -1.69 + 168.0932 C13H12+ 1 168.0934 -0.89 + 169.101 C13H13+ 1 169.1012 -1.06 + 178.0774 C14H10+ 1 178.0777 -1.68 + 179.0851 C14H11+ 1 179.0855 -2.18 + 180.0804 C13H10N+ 1 180.0808 -1.81 + 181.0883 C13H11N+ 1 181.0886 -1.8 + 181.1005 C14H13+ 1 181.1012 -3.75 + 182.0959 C13H12N+ 1 182.0964 -2.71 + 183.1164 C14H15+ 1 183.1168 -2.45 + 192.093 C15H12+ 1 192.0934 -2.06 + 193.1009 C15H13+ 1 193.1012 -1.65 + 194.0961 C14H12N+ 1 194.0964 -1.62 + 195.1039 C14H13N+ 1 195.1043 -2 + 208.1115 C15H14N+ 1 208.1121 -2.88 + 209.12 C15H15N+ 1 209.1199 0.57 + 210.1273 C15H16N+ 1 210.1277 -1.9 + 211.1229 C14H15N2+ 1 211.123 -0.35 + 225.138 C15H17N2+ 1 225.1386 -2.95 + 227.1538 C15H19N2+ 1 227.1543 -1.97 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 68.0492 4887.7 1 + 77.0383 5833.7 2 + 79.0539 5599.2 1 + 80.0494 7168.1 2 + 81.0571 12373 4 + 91.0541 6246.5 2 + 103.054 65111.4 22 + 105.0701 6234.5 2 + 107.0728 7248 2 + 118.0649 6903.3 2 + 120.0805 2844628.8 999 + 128.0618 8538.2 2 + 129.0695 62525.1 21 + 141.0698 4889.7 1 + 142.0775 13064.3 4 + 143.0852 11119.3 3 + 144.0806 7925.8 2 + 145.0886 3773.1 1 + 154.0775 8872 3 + 155.0851 28508.3 10 + 157.0888 5699.7 2 + 157.1011 4767.5 1 + 165.07 10427.9 3 + 166.0769 6144.4 2 + 167.0728 7109.1 2 + 167.0851 6340.4 2 + 168.0805 6805.5 2 + 168.0932 11881 4 + 169.101 13752.7 4 + 178.0774 257869.8 90 + 179.0851 8968.3 3 + 180.0804 188984.6 66 + 181.0883 12946.5 4 + 181.1005 7846.9 2 + 182.0959 15433.1 5 + 183.1164 8069.8 2 + 192.093 11784.6 4 + 193.1009 149560.8 52 + 194.0961 119899.2 42 + 195.1039 273332.4 95 + 208.1115 18180.2 6 + 209.12 8838.4 3 + 210.1273 49089.6 17 + 211.1229 11425.4 4 + 225.138 13607.9 4 + 227.1538 251589.2 88 +// diff --git a/UFZ/MSBNK-UFZ-WANA0379237762PH.txt b/UFZ/MSBNK-UFZ-WANA0379237762PH.txt new file mode 100644 index 00000000000..b998df2bd43 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0379237762PH.txt @@ -0,0 +1,163 @@ +ACCESSION: MSBNK-UFZ-WANA0379237762PH +RECORD_TITLE: 4,4`-Methylene-bis(2-methyl aniline); LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4,4`-Methylene-bis(2-methyl aniline) +CH$NAME: 4,4`-Methylenebis(2-methylaniline) +CH$NAME: 4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18N2 +CH$EXACT_MASS: 226.146998576 +CH$SMILES: CC1=C(N)C=CC(CC2=CC(C)=C(N)C=C2)=C1 +CH$IUPAC: InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3 +CH$LINK: CAS 838-88-0 +CH$LINK: CHEBI 82343 +CH$LINK: KEGG C19260 +CH$LINK: PUBCHEM CID:13283 +CH$LINK: INCHIKEY WECDUOXQLAIPQW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 12723 +CH$LINK: COMPTOX DTXSID5020867 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.964 min +MS$FOCUSED_ION: BASE_PEAK 108.0809 +MS$FOCUSED_ION: PRECURSOR_M/Z 227.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10531212 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-7362b68b88035093b977 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0384 C6H5+ 1 77.0386 -1.9 + 79.0542 C6H7+ 1 79.0542 0.13 + 80.0493 C5H6N+ 1 80.0495 -1.73 + 81.0573 C5H7N+ 1 81.0573 -0.09 + 91.0541 C7H7+ 1 91.0542 -1.41 + 93.0699 C7H9+ 1 93.0699 -0.25 + 94.065 C6H8N+ 1 94.0651 -1.04 + 103.0542 C8H7+ 1 103.0542 -0.74 + 105.0447 C6H5N2+ 1 105.0447 -0.1 + 105.057 C7H7N+ 1 105.0573 -3.03 + 105.0698 C8H9+ 1 105.0699 -0.37 + 106.0649 C7H8N+ 1 106.0651 -2.36 + 107.0727 C7H9N+ 1 107.073 -1.91 + 118.065 C8H8N+ 1 118.0651 -0.69 + 119.0731 C8H9N+ 1 119.073 0.85 + 120.0806 C8H10N+ 1 120.0808 -1.13 + 128.0619 C10H8+ 1 128.0621 -1.52 + 129.0697 C10H9+ 1 129.0699 -1.27 + 130.0649 C9H8N+ 1 130.0651 -1.94 + 141.0697 C11H9+ 1 141.0699 -1.4 + 142.0775 C11H10+ 1 142.0777 -1.18 + 143.0854 C11H11+ 1 143.0855 -1.07 + 144.0807 C10H10N+ 1 144.0808 -0.42 + 145.0887 C10H11N+ 1 145.0886 0.74 + 152.062 C12H8+ 1 152.0621 -0.05 + 153.0697 C12H9+ 1 153.0699 -0.86 + 154.0776 C12H10+ 1 154.0777 -0.66 + 155.0604 C10H7N2+ 1 155.0604 0.35 + 155.0854 C12H11+ 1 155.0855 -0.77 + 157.0886 C11H11N+ 1 157.0886 0.12 + 165.0696 C13H9+ 1 165.0699 -1.47 + 166.0775 C13H10+ 1 166.0777 -1.46 + 167.0728 C12H9N+ 1 167.073 -0.79 + 167.0852 C13H11+ 1 167.0855 -1.9 + 168.0804 C12H10N+ 1 168.0808 -1.96 + 168.0933 C13H12+ 1 168.0934 -0.52 + 169.1012 C13H13+ 1 169.1012 0.12 + 170.096 C12H12N+ 1 170.0964 -2.38 + 177.0693 C14H9+ 1 177.0699 -3.5 + 178.0776 C14H10+ 1 178.0777 -0.48 + 179.0854 C14H11+ 1 179.0855 -0.48 + 180.0806 C13H10N+ 1 180.0808 -0.8 + 181.0882 C13H11N+ 1 181.0886 -2.47 + 181.1012 C14H13+ 1 181.1012 0.29 + 182.0964 C13H12N+ 1 182.0964 -0.36 + 183.1164 C14H15+ 1 183.1168 -2.2 + 191.0851 C15H11+ 1 191.0855 -2.48 + 192.0932 C15H12+ 1 192.0934 -0.95 + 193.0885 C14H11N+ 1 193.0886 -0.53 + 193.101 C15H13+ 1 193.1012 -0.94 + 194.0963 C14H12N+ 1 194.0964 -0.68 + 195.1041 C14H13N+ 1 195.1043 -0.98 + 208.1119 C15H14N+ 1 208.1121 -0.9 + 209.1198 C15H15N+ 1 209.1199 -0.67 + 210.1275 C15H16N+ 1 210.1277 -0.88 + 211.1229 C14H15N2+ 1 211.123 -0.5 + 225.138 C15H17N2+ 1 225.1386 -2.61 + 227.1541 C15H19N2+ 1 227.1543 -0.82 +PK$NUM_PEAK: 58 +PK$PEAK: m/z int. rel.int. + 77.0384 10430.6 6 + 79.0542 5138.8 3 + 80.0493 5173.4 3 + 81.0573 3993.3 2 + 91.0541 9047.4 5 + 93.0699 7387.4 4 + 94.065 2073.9 1 + 103.0542 51609.8 32 + 105.0447 4645.9 2 + 105.057 1718.3 1 + 105.0698 3297.8 2 + 106.0649 1638 1 + 107.0727 5358.8 3 + 118.065 3733 2 + 119.0731 3596.7 2 + 120.0806 1572842 999 + 128.0619 8054.3 5 + 129.0697 27607.8 17 + 130.0649 3373.5 2 + 141.0697 4656.5 2 + 142.0775 6450.9 4 + 143.0854 3454.5 2 + 144.0807 5964.7 3 + 145.0887 2799.9 1 + 152.062 3334.7 2 + 153.0697 5910.5 3 + 154.0776 5366.3 3 + 155.0604 2166 1 + 155.0854 13560.2 8 + 157.0886 2653.7 1 + 165.0696 6466.5 4 + 166.0775 4636.8 2 + 167.0728 5093.6 3 + 167.0852 4724 3 + 168.0804 3767.7 2 + 168.0933 7418.6 4 + 169.1012 4196 2 + 170.096 3219.1 2 + 177.0693 2221.8 1 + 178.0776 150155.8 95 + 179.0854 9045.7 5 + 180.0806 171838.4 109 + 181.0882 8874.2 5 + 181.1012 2196.3 1 + 182.0964 5310.3 3 + 183.1164 2179 1 + 191.0851 1785 1 + 192.0932 8212.5 5 + 193.0885 8090.9 5 + 193.101 41145.1 26 + 194.0963 102809.9 65 + 195.1041 109754.2 69 + 208.1119 7766.1 4 + 209.1198 4802.9 3 + 210.1275 11287.4 7 + 211.1229 5968.2 3 + 225.138 4399.8 2 + 227.1541 26707.4 16 +// diff --git a/UFZ/MSBNK-UFZ-WANA037925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA037925AF82PH.txt new file mode 100644 index 00000000000..f8c9d1c8fdc --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA037925AF82PH.txt @@ -0,0 +1,163 @@ +ACCESSION: MSBNK-UFZ-WANA037925AF82PH +RECORD_TITLE: 4,4`-Methylene-bis(2-methyl aniline); LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4,4`-Methylene-bis(2-methyl aniline) +CH$NAME: 4,4`-Methylenebis(2-methylaniline) +CH$NAME: 4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18N2 +CH$EXACT_MASS: 226.146998576 +CH$SMILES: CC1=C(N)C=CC(CC2=CC(C)=C(N)C=C2)=C1 +CH$IUPAC: InChI=1S/C15H18N2/c1-10-7-12(3-5-14(10)16)9-13-4-6-15(17)11(2)8-13/h3-8H,9,16-17H2,1-2H3 +CH$LINK: CAS 838-88-0 +CH$LINK: CHEBI 82343 +CH$LINK: KEGG C19260 +CH$LINK: PUBCHEM CID:13283 +CH$LINK: INCHIKEY WECDUOXQLAIPQW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 12723 +CH$LINK: COMPTOX DTXSID5020867 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.964 min +MS$FOCUSED_ION: BASE_PEAK 108.0809 +MS$FOCUSED_ION: PRECURSOR_M/Z 227.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10531212 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-266e80f71773ab7ae606 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 1 77.0386 -0.51 + 79.0542 C6H7+ 1 79.0542 0.03 + 80.0494 C5H6N+ 1 80.0495 -0.68 + 81.0575 C5H7N+ 1 81.0573 1.98 + 91.0542 C7H7+ 1 91.0542 0.19 + 92.0492 C6H6N+ 1 92.0495 -3.2 + 93.0699 C7H9+ 1 93.0699 0.25 + 94.0651 C6H8N+ 1 94.0651 -0.79 + 103.0543 C8H7+ 1 103.0542 0.52 + 105.0448 C6H5N2+ 1 105.0447 0.56 + 105.0572 C7H7N+ 1 105.0573 -0.85 + 105.0699 C8H9+ 1 105.0699 0.36 + 106.0648 C7H8N+ 1 106.0651 -3.29 + 107.0731 C7H9N+ 1 107.073 1.01 + 117.0573 C8H7N+ 1 117.0573 -0.24 + 118.0651 C8H8N+ 1 118.0651 0.15 + 119.0732 C8H9N+ 1 119.073 1.94 + 120.0808 C8H10N+ 1 120.0808 0.08 + 128.0621 C10H8+ 1 128.0621 0.27 + 129.0699 C10H9+ 1 129.0699 -0.2 + 130.0651 C9H8N+ 1 130.0651 -0.3 + 141.0695 C11H9+ 1 141.0699 -3.02 + 142.0777 C11H10+ 1 142.0777 -0.11 + 143.0851 C11H11+ 1 143.0855 -3.21 + 144.0805 C10H10N+ 1 144.0808 -1.69 + 145.0883 C10H11N+ 1 145.0886 -1.99 + 152.062 C12H8+ 1 152.0621 -0.15 + 153.07 C12H9+ 1 153.0699 0.64 + 154.078 C12H10+ 1 154.0777 1.81 + 155.0604 C10H7N2+ 1 155.0604 -0.14 + 155.0855 C12H11+ 1 155.0855 -0.47 + 157.0886 C11H11N+ 1 157.0886 -0.27 + 165.07 C13H9+ 1 165.0699 0.65 + 166.0777 C13H10+ 1 166.0777 -0.17 + 167.073 C12H9N+ 1 167.073 0.03 + 167.0857 C13H11+ 1 167.0855 0.75 + 168.0806 C12H10N+ 1 168.0808 -1.23 + 168.0934 C13H12+ 1 168.0934 0.48 + 169.1016 C13H13+ 1 169.1012 2.55 + 170.0962 C12H12N+ 1 170.0964 -1.57 + 177.0697 C14H9+ 1 177.0699 -1 + 178.0778 C14H10+ 1 178.0777 0.55 + 179.0856 C14H11+ 1 179.0855 0.2 + 180.0808 C13H10N+ 1 180.0808 0.31 + 181.0884 C13H11N+ 1 181.0886 -0.87 + 182.0967 C13H12N+ 1 182.0964 1.23 + 191.0855 C15H11+ 1 191.0855 0 + 192.0936 C15H12+ 1 192.0934 1.11 + 193.0886 C14H11N+ 1 193.0886 0.18 + 193.1013 C15H13+ 1 193.1012 0.64 + 194.0965 C14H12N+ 1 194.0964 0.27 + 195.1043 C14H13N+ 1 195.1043 0.19 + 208.1119 C15H14N+ 1 208.1121 -0.68 + 209.1209 C15H15N+ 1 209.1199 4.65 + 210.1276 C15H16N+ 1 210.1277 -0.66 + 211.1233 C14H15N2+ 1 211.123 1.31 + 225.1389 C15H17N2+ 1 225.1386 1.32 + 227.1547 C15H19N2+ 1 227.1543 2.06 +PK$NUM_PEAK: 58 +PK$PEAK: m/z int. rel.int. + 77.0385 14407 12 + 79.0542 5806.8 4 + 80.0494 4338.3 3 + 81.0575 2141.5 1 + 91.0542 13551.1 11 + 92.0492 1439.4 1 + 93.0699 9209.3 7 + 94.0651 2005.3 1 + 103.0543 45688.6 39 + 105.0448 9806.2 8 + 105.0572 1943.1 1 + 105.0699 1947.2 1 + 106.0648 1643.8 1 + 107.0731 4896.5 4 + 117.0573 1598.2 1 + 118.0651 4270.6 3 + 119.0732 4446.7 3 + 120.0808 1165803.8 999 + 128.0621 9511.8 8 + 129.0699 14083.1 12 + 130.0651 3644 3 + 141.0695 2347.1 2 + 142.0777 5149.9 4 + 143.0851 2307.1 1 + 144.0805 3909.1 3 + 145.0883 1812.3 1 + 152.062 2873.6 2 + 153.07 7166.4 6 + 154.078 4639 3 + 155.0604 2412 2 + 155.0855 9356.1 8 + 157.0886 2428.5 2 + 165.07 6976.9 5 + 166.0777 2727.4 2 + 167.073 4241.5 3 + 167.0857 4312.1 3 + 168.0806 2520 2 + 168.0934 4225.8 3 + 169.1016 1741.3 1 + 170.0962 2617.5 2 + 177.0697 5402.5 4 + 178.0778 95608.6 81 + 179.0856 8519.8 7 + 180.0808 148538.8 127 + 181.0884 3411.2 2 + 182.0967 2149.3 1 + 191.0855 3443.1 2 + 192.0936 4983.1 4 + 193.0886 7845.4 6 + 193.1013 11634.8 9 + 194.0965 88511.9 75 + 195.1043 39714.2 34 + 208.1119 5168.6 4 + 209.1209 1856.8 1 + 210.1276 1544.5 1 + 211.1233 2312.4 1 + 225.1389 2199.8 1 + 227.1547 2737.8 2 +// diff --git a/UFZ/MSBNK-UFZ-WANA038001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA038001AD6CPH.txt new file mode 100644 index 00000000000..168970361e2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA038001AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA038001AD6CPH +RECORD_TITLE: 4,4`-Thiodianiline; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4,4`-Thiodianiline +CH$NAME: 4-(4-aminophenyl)sulfanylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H12N2S +CH$EXACT_MASS: 216.072119384 +CH$SMILES: NC1=CC=C(SC2=CC=C(N)C=C2)C=C1 +CH$IUPAC: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 +CH$LINK: CAS 139-65-1 +CH$LINK: CHEBI 82374 +CH$LINK: KEGG C19303 +CH$LINK: PUBCHEM CID:8765 +CH$LINK: INCHIKEY ICNFHJVPAJKPHW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8435 +CH$LINK: COMPTOX DTXSID9021344 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.371 min +MS$FOCUSED_ION: BASE_PEAK 217.0795 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.0794 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7858915.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0090000000-a6fcfad981ebd5aeba82 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 124.0216 C6H6NS+ 1 124.0215 0.12 + 217.0789 C12H13N2S+ 1 217.0794 -2.06 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 124.0216 4202.3 1 + 217.0789 2116196.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA038003B085PH.txt b/UFZ/MSBNK-UFZ-WANA038003B085PH.txt new file mode 100644 index 00000000000..70e2fae6a71 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA038003B085PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA038003B085PH +RECORD_TITLE: 4,4`-Thiodianiline; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4,4`-Thiodianiline +CH$NAME: 4-(4-aminophenyl)sulfanylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H12N2S +CH$EXACT_MASS: 216.072119384 +CH$SMILES: NC1=CC=C(SC2=CC=C(N)C=C2)C=C1 +CH$IUPAC: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 +CH$LINK: CAS 139-65-1 +CH$LINK: CHEBI 82374 +CH$LINK: KEGG C19303 +CH$LINK: PUBCHEM CID:8765 +CH$LINK: INCHIKEY ICNFHJVPAJKPHW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8435 +CH$LINK: COMPTOX DTXSID9021344 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.371 min +MS$FOCUSED_ION: BASE_PEAK 217.0795 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.0794 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7858915.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0090000000-63b9d4ec0b000d1c2bd5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 124.0213 C6H6NS+ 1 124.0215 -1.61 + 217.0788 C12H13N2S+ 1 217.0794 -2.69 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 124.0213 12145.6 6 + 217.0788 1890706.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA038005070APH.txt b/UFZ/MSBNK-UFZ-WANA038005070APH.txt new file mode 100644 index 00000000000..a302c663825 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA038005070APH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA038005070APH +RECORD_TITLE: 4,4`-Thiodianiline; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4,4`-Thiodianiline +CH$NAME: 4-(4-aminophenyl)sulfanylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H12N2S +CH$EXACT_MASS: 216.072119384 +CH$SMILES: NC1=CC=C(SC2=CC=C(N)C=C2)C=C1 +CH$IUPAC: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 +CH$LINK: CAS 139-65-1 +CH$LINK: CHEBI 82374 +CH$LINK: KEGG C19303 +CH$LINK: PUBCHEM CID:8765 +CH$LINK: INCHIKEY ICNFHJVPAJKPHW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8435 +CH$LINK: COMPTOX DTXSID9021344 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.371 min +MS$FOCUSED_ION: BASE_PEAK 217.0795 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.0794 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7858915.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0090000000-855f59b5df724fcf38a6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 124.0215 C6H6NS+ 1 124.0215 -0.62 + 200.0527 C12H10NS+ 1 200.0528 -0.6 + 216.0716 C12H12N2S+ 1 216.0716 0.04 + 217.0792 C12H13N2S+ 1 217.0794 -0.94 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 124.0215 106535.3 70 + 200.0527 29679.6 19 + 216.0716 6138.7 4 + 217.0792 1499910.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA038011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA038011C9CFPH.txt new file mode 100644 index 00000000000..adcbad5a448 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA038011C9CFPH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA038011C9CFPH +RECORD_TITLE: 4,4`-Thiodianiline; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4,4`-Thiodianiline +CH$NAME: 4-(4-aminophenyl)sulfanylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H12N2S +CH$EXACT_MASS: 216.072119384 +CH$SMILES: NC1=CC=C(SC2=CC=C(N)C=C2)C=C1 +CH$IUPAC: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 +CH$LINK: CAS 139-65-1 +CH$LINK: CHEBI 82374 +CH$LINK: KEGG C19303 +CH$LINK: PUBCHEM CID:8765 +CH$LINK: INCHIKEY ICNFHJVPAJKPHW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8435 +CH$LINK: COMPTOX DTXSID9021344 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.293 min +MS$FOCUSED_ION: BASE_PEAK 217.0797 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.0794 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11624007 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0390000000-ccb616a129b21286da7c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0571 C6H7N+ 1 93.0573 -1.76 + 124.0213 C6H6NS+ 1 124.0215 -1.73 + 167.0728 C12H9N+ 1 167.073 -1.14 + 183.0259 C12H7S+ 1 183.0263 -2.22 + 184.0337 C12H8S+ 1 184.0341 -2.2 + 199.0449 C12H9NS+ 1 199.045 -0.71 + 200.0526 C12H10NS+ 1 200.0528 -1.07 + 211.0326 C12H7N2S+ 1 211.0324 0.78 + 216.0716 C12H12N2S+ 1 216.0716 -0.03 + 217.0791 C12H13N2S+ 1 217.0794 -1.49 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 93.0571 13195.6 4 + 124.0213 1220170.6 376 + 167.0728 17898.7 5 + 183.0259 9925.1 3 + 184.0337 12554.2 3 + 199.0449 32389 9 + 200.0526 484959.6 149 + 211.0326 12673.5 3 + 216.0716 76304.6 23 + 217.0791 3237199.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA038013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA038013D9F1PH.txt new file mode 100644 index 00000000000..dfa5544a322 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA038013D9F1PH.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-UFZ-WANA038013D9F1PH +RECORD_TITLE: 4,4`-Thiodianiline; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4,4`-Thiodianiline +CH$NAME: 4-(4-aminophenyl)sulfanylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H12N2S +CH$EXACT_MASS: 216.072119384 +CH$SMILES: NC1=CC=C(SC2=CC=C(N)C=C2)C=C1 +CH$IUPAC: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 +CH$LINK: CAS 139-65-1 +CH$LINK: CHEBI 82374 +CH$LINK: KEGG C19303 +CH$LINK: PUBCHEM CID:8765 +CH$LINK: INCHIKEY ICNFHJVPAJKPHW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8435 +CH$LINK: COMPTOX DTXSID9021344 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.293 min +MS$FOCUSED_ION: BASE_PEAK 217.0797 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.0794 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11624007 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00xr-0890000000-c4bdc50e18e450894b7f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.0493 C5H6N+ 1 80.0495 -1.97 + 93.0571 C6H7N+ 1 93.0573 -1.68 + 94.0653 C6H8N+ 1 94.0651 1.73 + 124.0213 C6H6NS+ 1 124.0215 -1.79 + 125.0292 C6H7NS+ 1 125.0294 -1.6 + 129.0698 C10H9+ 1 129.0699 -0.22 + 134.0184 C8H6S+ 1 134.0185 -0.66 + 139.0538 C11H7+ 1 139.0542 -3.41 + 156.0807 C11H10N+ 1 156.0808 -0.47 + 167.0727 C12H9N+ 1 167.073 -1.5 + 171.0258 C11H7S+ 1 171.0263 -2.63 + 173.0417 C11H9S+ 1 173.0419 -1.44 + 183.0261 C12H7S+ 1 183.0263 -0.97 + 184.0338 C12H8S+ 1 184.0341 -1.61 + 184.099 C12H12N2+ 1 184.0995 -2.74 + 199.0449 C12H9NS+ 1 199.045 -0.86 + 200.0526 C12H10NS+ 1 200.0528 -1.23 + 211.0323 C12H7N2S+ 1 211.0324 -0.81 + 215.0639 C12H11N2S+ 1 215.0637 0.74 + 216.0715 C12H12N2S+ 1 216.0716 -0.45 + 217.0791 C12H13N2S+ 1 217.0794 -1.42 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 80.0493 7181.4 4 + 93.0571 43653.9 25 + 94.0653 3580.7 2 + 124.0213 1736699.9 999 + 125.0292 3811.7 2 + 129.0698 5565 3 + 134.0184 3365.4 1 + 139.0538 5512.4 3 + 156.0807 5002.1 2 + 167.0727 73780.2 42 + 171.0258 8931.3 5 + 173.0417 9461.3 5 + 183.0261 57205.6 32 + 184.0338 63324.3 36 + 184.099 5187.9 2 + 199.0449 160265.4 92 + 200.0526 780306.4 448 + 211.0323 59539 34 + 215.0639 2756.4 1 + 216.0715 149214.2 85 + 217.0791 1352305.8 777 +// diff --git a/UFZ/MSBNK-UFZ-WANA0380155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0380155BE0PH.txt new file mode 100644 index 00000000000..62161fd80f8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0380155BE0PH.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-UFZ-WANA0380155BE0PH +RECORD_TITLE: 4,4`-Thiodianiline; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4,4`-Thiodianiline +CH$NAME: 4-(4-aminophenyl)sulfanylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H12N2S +CH$EXACT_MASS: 216.072119384 +CH$SMILES: NC1=CC=C(SC2=CC=C(N)C=C2)C=C1 +CH$IUPAC: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 +CH$LINK: CAS 139-65-1 +CH$LINK: CHEBI 82374 +CH$LINK: KEGG C19303 +CH$LINK: PUBCHEM CID:8765 +CH$LINK: INCHIKEY ICNFHJVPAJKPHW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8435 +CH$LINK: COMPTOX DTXSID9021344 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.293 min +MS$FOCUSED_ION: BASE_PEAK 217.0797 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.0794 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11624007 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0940000000-ad7d87a522b1dc25c6b1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.0493 C5H6N+ 1 80.0495 -2.73 + 93.0571 C6H7N+ 1 93.0573 -2.17 + 94.065 C6H8N+ 1 94.0651 -1.19 + 124.0213 C6H6NS+ 1 124.0215 -2.29 + 125.029 C6H7NS+ 1 125.0294 -3.01 + 129.0695 C10H9+ 1 129.0699 -2.94 + 134.0182 C8H6S+ 1 134.0185 -1.69 + 139.0539 C11H7+ 1 139.0542 -2.32 + 156.0806 C11H10N+ 1 156.0808 -1.45 + 167.0726 C12H9N+ 1 167.073 -1.96 + 171.0259 C11H7S+ 1 171.0263 -2.46 + 173.0416 C11H9S+ 1 173.0419 -2.06 + 183.026 C12H7S+ 1 183.0263 -1.63 + 184.0337 C12H8S+ 1 184.0341 -2.03 + 184.0993 C12H12N2+ 1 184.0995 -0.83 + 199.0447 C12H9NS+ 1 199.045 -1.4 + 200.0525 C12H10NS+ 1 200.0528 -1.84 + 211.0321 C12H7N2S+ 1 211.0324 -1.82 + 215.0631 C12H11N2S+ 1 215.0637 -3.02 + 216.0713 C12H12N2S+ 1 216.0716 -1.44 + 217.079 C12H13N2S+ 1 217.0794 -1.63 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 80.0493 32612.1 19 + 93.0571 91825.1 53 + 94.065 3439 2 + 124.0213 1707720.6 999 + 125.029 3912.7 2 + 129.0695 10558.8 6 + 134.0182 6612.6 3 + 139.0539 26870.5 15 + 156.0806 17041.9 9 + 167.0726 139233.1 81 + 171.0259 18623 10 + 173.0416 16665.1 9 + 183.026 142511.8 83 + 184.0337 123890.7 72 + 184.0993 17087.2 9 + 199.0447 327318.9 191 + 200.0525 563296.9 329 + 211.0321 95518.3 55 + 215.0631 6198.1 3 + 216.0713 153740.3 89 + 217.079 369587.3 216 +// diff --git a/UFZ/MSBNK-UFZ-WANA0380213166PH.txt b/UFZ/MSBNK-UFZ-WANA0380213166PH.txt new file mode 100644 index 00000000000..3dc1a5cfd91 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0380213166PH.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-UFZ-WANA0380213166PH +RECORD_TITLE: 4,4`-Thiodianiline; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4,4`-Thiodianiline +CH$NAME: 4-(4-aminophenyl)sulfanylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H12N2S +CH$EXACT_MASS: 216.072119384 +CH$SMILES: NC1=CC=C(SC2=CC=C(N)C=C2)C=C1 +CH$IUPAC: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 +CH$LINK: CAS 139-65-1 +CH$LINK: CHEBI 82374 +CH$LINK: KEGG C19303 +CH$LINK: PUBCHEM CID:8765 +CH$LINK: INCHIKEY ICNFHJVPAJKPHW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8435 +CH$LINK: COMPTOX DTXSID9021344 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.187 min +MS$FOCUSED_ION: BASE_PEAK 217.0796 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.0794 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11636274 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0910000000-ecebd5085ca1a7283a4e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.0461 C5H6+ 1 66.0464 -4.77 + 76.0305 C6H4+ 1 76.0308 -3.55 + 80.0493 C5H6N+ 1 80.0495 -2.68 + 93.0571 C6H7N+ 1 93.0573 -2.1 + 94.0651 C6H8N+ 1 94.0651 0.02 + 97.0104 C5H5S+ 1 97.0106 -2.72 + 123.0135 C6H5NS+ 1 123.0137 -2.11 + 124.0213 C6H6NS+ 1 124.0215 -2.21 + 125.029 C6H7NS+ 1 125.0294 -2.62 + 129.0696 C10H9+ 1 129.0699 -2.21 + 134.0181 C8H6S+ 1 134.0185 -2.69 + 139.0539 C11H7+ 1 139.0542 -2.17 + 143.0732 C10H9N+ 1 143.073 1.61 + 154.0655 C11H8N+ 1 154.0651 2.52 + 156.0805 C11H10N+ 1 156.0808 -1.92 + 166.0646 C12H8N+ 1 166.0651 -3 + 167.0726 C12H9N+ 1 167.073 -1.88 + 168.0804 C12H10N+ 1 168.0808 -2.14 + 171.026 C11H7S+ 1 171.0263 -1.67 + 172.0342 C11H8S+ 1 172.0341 0.47 + 173.0416 C11H9S+ 1 173.0419 -2.08 + 183.026 C12H7S+ 1 183.0263 -1.62 + 184.0338 C12H8S+ 1 184.0341 -1.94 + 184.0992 C12H12N2+ 1 184.0995 -1.57 + 185.0294 C11H7NS+ 1 185.0294 0.15 + 198.0371 C12H8NS+ 1 198.0372 -0.49 + 199.0447 C12H9NS+ 1 199.045 -1.55 + 200.0525 C12H10NS+ 1 200.0528 -1.84 + 201.0472 C11H9N2S+ 1 201.0481 -4.7 + 211.0321 C12H7N2S+ 1 211.0324 -1.8 + 215.0634 C12H11N2S+ 1 215.0637 -1.74 + 216.0712 C12H12N2S+ 1 216.0716 -1.79 + 217.0791 C12H13N2S+ 1 217.0794 -1.42 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 66.0461 4492 1 + 76.0305 2997.2 1 + 80.0493 168336.3 62 + 93.0571 263709.1 97 + 94.0651 5277.3 1 + 97.0104 17175.4 6 + 123.0135 3378.6 1 + 124.0213 2697951 999 + 125.029 9206.7 3 + 129.0696 30928.4 11 + 134.0181 17400.7 6 + 139.0539 164616 60 + 143.0732 4569 1 + 154.0655 3142.4 1 + 156.0805 59296.3 21 + 166.0646 14695.3 5 + 167.0726 319890 118 + 168.0804 5575.1 2 + 171.026 39032.9 14 + 172.0342 11636.3 4 + 173.0416 23532.7 8 + 183.026 339363.4 125 + 184.0338 290617.2 107 + 184.0992 65377.6 24 + 185.0294 4346.1 1 + 198.0371 4549.1 1 + 199.0447 768439 284 + 200.0525 450829.6 166 + 201.0472 2821.3 1 + 211.0321 159477.4 59 + 215.0634 35114.7 13 + 216.0712 195702.6 72 + 217.0791 129545.2 47 +// diff --git a/UFZ/MSBNK-UFZ-WANA0380237762PH.txt b/UFZ/MSBNK-UFZ-WANA0380237762PH.txt new file mode 100644 index 00000000000..a01afb6bab3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0380237762PH.txt @@ -0,0 +1,122 @@ +ACCESSION: MSBNK-UFZ-WANA0380237762PH +RECORD_TITLE: 4,4`-Thiodianiline; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4,4`-Thiodianiline +CH$NAME: 4-(4-aminophenyl)sulfanylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H12N2S +CH$EXACT_MASS: 216.072119384 +CH$SMILES: NC1=CC=C(SC2=CC=C(N)C=C2)C=C1 +CH$IUPAC: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 +CH$LINK: CAS 139-65-1 +CH$LINK: CHEBI 82374 +CH$LINK: KEGG C19303 +CH$LINK: PUBCHEM CID:8765 +CH$LINK: INCHIKEY ICNFHJVPAJKPHW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8435 +CH$LINK: COMPTOX DTXSID9021344 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.187 min +MS$FOCUSED_ION: BASE_PEAK 217.0796 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.0794 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11636274 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-1900000000-0f522f93cff4b1f3291e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.0461 C5H6+ 1 66.0464 -4.19 + 76.0305 C6H4+ 1 76.0308 -2.85 + 80.0493 C5H6N+ 1 80.0495 -2.49 + 93.0571 C6H7N+ 1 93.0573 -2.1 + 97.0105 C5H5S+ 1 97.0106 -1.3 + 106.9947 C6H3S+ 1 106.995 -2.59 + 115.0538 C9H7+ 1 115.0542 -3.72 + 123.0138 C6H5NS+ 1 123.0137 0.25 + 124.0213 C6H6NS+ 1 124.0215 -2.09 + 125.029 C6H7NS+ 1 125.0294 -3.17 + 128.0619 C10H8+ 1 128.0621 -1.04 + 129.0696 C10H9+ 1 129.0699 -2.21 + 134.0182 C8H6S+ 1 134.0185 -1.66 + 139.0539 C11H7+ 1 139.0542 -2.17 + 140.0614 C11H8+ 1 140.0621 -4.67 + 143.0724 C10H9N+ 1 143.073 -3.72 + 147.0258 C9H7S+ 1 147.0263 -3.34 + 149.0292 C8H7NS+ 1 149.0294 -1.03 + 154.0656 C11H8N+ 1 154.0651 2.82 + 156.0806 C11H10N+ 1 156.0808 -1.44 + 166.0649 C12H8N+ 1 166.0651 -1.17 + 167.0727 C12H9N+ 1 167.073 -1.79 + 168.0805 C12H10N+ 1 168.0808 -1.5 + 171.0259 C11H7S+ 1 171.0263 -2.11 + 172.0339 C11H8S+ 1 172.0341 -1.48 + 173.0416 C11H9S+ 1 173.0419 -1.99 + 183.026 C12H7S+ 1 183.0263 -1.46 + 183.0915 C12H11N2+ 1 183.0917 -0.84 + 184.0338 C12H8S+ 1 184.0341 -1.86 + 184.0992 C12H12N2+ 1 184.0995 -1.41 + 185.029 C11H7NS+ 1 185.0294 -2.07 + 198.0368 C12H8NS+ 1 198.0372 -1.88 + 199.0447 C12H9NS+ 1 199.045 -1.55 + 200.0526 C12H10NS+ 1 200.0528 -1.39 + 211.0321 C12H7N2S+ 1 211.0324 -1.8 + 215.0633 C12H11N2S+ 1 215.0637 -1.95 + 216.0712 C12H12N2S+ 1 216.0716 -1.51 + 217.0791 C12H13N2S+ 1 217.0794 -1.28 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 66.0461 9480.7 3 + 76.0305 12237.3 4 + 80.0493 391723.9 140 + 93.0571 382364.8 136 + 97.0105 39932.6 14 + 106.9947 6081.2 2 + 115.0538 7880 2 + 123.0138 8677.4 3 + 124.0213 2792207.8 999 + 125.029 9745.6 3 + 128.0619 5523.9 1 + 129.0696 42242.9 15 + 134.0182 16360 5 + 139.0539 386638.7 138 + 140.0614 7400.1 2 + 143.0724 4062.2 1 + 147.0258 3996.4 1 + 149.0292 3768.1 1 + 154.0656 3793.6 1 + 156.0806 84155.8 30 + 166.0649 36906.4 13 + 167.0727 361157.4 129 + 168.0805 6728.7 2 + 171.0259 48447.1 17 + 172.0339 33280.8 11 + 173.0416 18525 6 + 183.026 345922 123 + 183.0915 25083.4 8 + 184.0338 355381.2 127 + 184.0992 113078.7 40 + 185.029 4562.5 1 + 198.0368 20744.4 7 + 199.0447 879933.1 314 + 200.0526 171644.9 61 + 211.0321 104961.3 37 + 215.0633 50777 18 + 216.0712 112503.2 40 + 217.0791 23014.9 8 +// diff --git a/UFZ/MSBNK-UFZ-WANA038025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA038025AF82PH.txt new file mode 100644 index 00000000000..2b165a721f2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA038025AF82PH.txt @@ -0,0 +1,122 @@ +ACCESSION: MSBNK-UFZ-WANA038025AF82PH +RECORD_TITLE: 4,4`-Thiodianiline; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4,4`-Thiodianiline +CH$NAME: 4-(4-aminophenyl)sulfanylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H12N2S +CH$EXACT_MASS: 216.072119384 +CH$SMILES: NC1=CC=C(SC2=CC=C(N)C=C2)C=C1 +CH$IUPAC: InChI=1S/C12H12N2S/c13-9-1-5-11(6-2-9)15-12-7-3-10(14)4-8-12/h1-8H,13-14H2 +CH$LINK: CAS 139-65-1 +CH$LINK: CHEBI 82374 +CH$LINK: KEGG C19303 +CH$LINK: PUBCHEM CID:8765 +CH$LINK: INCHIKEY ICNFHJVPAJKPHW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8435 +CH$LINK: COMPTOX DTXSID9021344 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-230 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.187 min +MS$FOCUSED_ION: BASE_PEAK 217.0796 +MS$FOCUSED_ION: PRECURSOR_M/Z 217.0794 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11636274 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-1900000000-0ba792b0019ec6c60465 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.0462 C5H6+ 1 66.0464 -3.73 + 76.0306 C6H4+ 1 76.0308 -2.05 + 80.0493 C5H6N+ 1 80.0495 -1.73 + 93.0572 C6H7N+ 1 93.0573 -1.36 + 97.0105 C5H5S+ 1 97.0106 -1.22 + 106.9949 C6H3S+ 1 106.995 -1.23 + 115.0542 C9H7+ 1 115.0542 -0.53 + 123.0137 C6H5NS+ 1 123.0137 -0.25 + 124.0214 C6H6NS+ 1 124.0215 -1.48 + 125.0292 C6H7NS+ 1 125.0294 -1.04 + 128.062 C10H8+ 1 128.0621 -0.32 + 129.0696 C10H9+ 1 129.0699 -1.86 + 134.0182 C8H6S+ 1 134.0185 -1.89 + 139.054 C11H7+ 1 139.0542 -1.3 + 140.0617 C11H8+ 1 140.0621 -2.71 + 143.0728 C10H9N+ 1 143.073 -1.16 + 147.0261 C9H7S+ 1 147.0263 -1.16 + 149.029 C8H7NS+ 1 149.0294 -2.46 + 154.065 C11H8N+ 1 154.0651 -0.64 + 156.0806 C11H10N+ 1 156.0808 -1.14 + 166.065 C12H8N+ 1 166.0651 -0.89 + 167.0728 C12H9N+ 1 167.073 -1.06 + 171.0261 C11H7S+ 1 171.0263 -1.04 + 172.034 C11H8S+ 1 172.0341 -0.94 + 173.0414 C11H9S+ 1 173.0419 -3.05 + 182.0836 C12H10N2+ 1 182.0838 -1.6 + 183.0262 C12H7S+ 1 183.0263 -0.79 + 183.0916 C12H11N2+ 1 183.0917 -0.5 + 184.0339 C12H8S+ 1 184.0341 -1.03 + 184.0993 C12H12N2+ 1 184.0995 -1.07 + 185.0286 C11H7NS+ 1 185.0294 -4.05 + 198.0371 C12H8NS+ 1 198.0372 -0.57 + 199.0448 C12H9NS+ 1 199.045 -0.94 + 200.0529 C12H10NS+ 1 200.0528 0.37 + 201.0475 C11H9N2S+ 1 201.0481 -2.8 + 211.0324 C12H7N2S+ 1 211.0324 -0.36 + 215.0636 C12H11N2S+ 1 215.0637 -0.67 + 216.0715 C12H12N2S+ 1 216.0716 -0.1 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 66.0462 22589.6 8 + 76.0306 37072.2 13 + 80.0493 666235.2 240 + 93.0572 466398 168 + 97.0105 76718.4 27 + 106.9949 11236.8 4 + 115.0542 12468.8 4 + 123.0137 28869.4 10 + 124.0214 2770069.5 999 + 125.0292 13370.3 4 + 128.062 11805.2 4 + 129.0696 49751.9 17 + 134.0182 17509.8 6 + 139.054 588804.6 212 + 140.0617 22072.5 7 + 143.0728 8262.1 2 + 147.0261 11148.3 4 + 149.029 8613.1 3 + 154.065 14097.7 5 + 156.0806 110001.9 39 + 166.065 58373.9 21 + 167.0728 353186.5 127 + 171.0261 71707.4 25 + 172.034 83866.1 30 + 173.0414 10230.2 3 + 182.0836 5205.6 1 + 183.0262 244109.8 88 + 183.0916 31391.8 11 + 184.0339 347296.8 125 + 184.0993 147482.4 53 + 185.0286 5594.7 2 + 198.0371 58837.6 21 + 199.0448 833151.7 300 + 200.0529 53323.7 19 + 201.0475 5068.2 1 + 211.0324 55553.7 20 + 215.0636 48035.6 17 + 216.0715 56416.9 20 +// diff --git a/UFZ/MSBNK-UFZ-WANA040101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA040101AD6CPH.txt new file mode 100644 index 00000000000..05641b0e92e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA040101AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA040101AD6CPH +RECORD_TITLE: Michler`s ketone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Michler`s ketone +CH$NAME: bis[4-(dimethylamino)phenyl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H20N2O +CH$EXACT_MASS: 268.15756326 +CH$SMILES: CN(C)C1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 +CH$LINK: CAS 90-94-8 +CH$LINK: CHEBI 82347 +CH$LINK: KEGG C19266 +CH$LINK: PUBCHEM CID:7031 +CH$LINK: INCHIKEY VVBLNCFGVYUYGU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6764 +CH$LINK: COMPTOX DTXSID2020894 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.004 min +MS$FOCUSED_ION: BASE_PEAK 269.1648 +MS$FOCUSED_ION: PRECURSOR_M/Z 269.1648 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14204852 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0090000000-630bda45f0e6e7cbcb9a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 148.0757 C9H10NO+ 1 148.0757 -0.18 + 269.1639 C17H21N2O+ 1 269.1648 -3.35 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 148.0757 3253.4 1 + 269.1639 1978042.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA040103B085PH.txt b/UFZ/MSBNK-UFZ-WANA040103B085PH.txt new file mode 100644 index 00000000000..a11dbeb5180 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA040103B085PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA040103B085PH +RECORD_TITLE: Michler`s ketone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Michler`s ketone +CH$NAME: bis[4-(dimethylamino)phenyl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H20N2O +CH$EXACT_MASS: 268.15756326 +CH$SMILES: CN(C)C1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 +CH$LINK: CAS 90-94-8 +CH$LINK: CHEBI 82347 +CH$LINK: KEGG C19266 +CH$LINK: PUBCHEM CID:7031 +CH$LINK: INCHIKEY VVBLNCFGVYUYGU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6764 +CH$LINK: COMPTOX DTXSID2020894 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.004 min +MS$FOCUSED_ION: BASE_PEAK 269.1648 +MS$FOCUSED_ION: PRECURSOR_M/Z 269.1648 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14204852 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0090000000-1a5f71dc8d129c061de6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 148.0754 C9H10NO+ 1 148.0757 -2.24 + 269.1641 C17H21N2O+ 1 269.1648 -2.9 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 148.0754 33512.5 21 + 269.1641 1549874.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA040103B085PM.txt b/UFZ/MSBNK-UFZ-WANA040103B085PM.txt new file mode 100644 index 00000000000..11ae7f4c843 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA040103B085PM.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA040103B085PM +RECORD_TITLE: Michler`s ketone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Michler`s ketone +CH$NAME: bis[4-(dimethylamino)phenyl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H20N2O +CH$EXACT_MASS: 268.15756326 +CH$SMILES: CN(C)C1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 +CH$LINK: CAS 90-94-8 +CH$LINK: CHEBI 82347 +CH$LINK: KEGG C19266 +CH$LINK: PUBCHEM CID:7031 +CH$LINK: INCHIKEY VVBLNCFGVYUYGU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6764 +CH$LINK: COMPTOX DTXSID2020894 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.585 min +MS$FOCUSED_ION: BASE_PEAK 116.9858 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.157 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2543358 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-a117f520b9cd7980dc83 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 120.0808 C8H10N+ 1 120.0808 0.18 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 120.0808 5599.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA040105070APH.txt b/UFZ/MSBNK-UFZ-WANA040105070APH.txt new file mode 100644 index 00000000000..580237ed958 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA040105070APH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA040105070APH +RECORD_TITLE: Michler`s ketone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Michler`s ketone +CH$NAME: bis[4-(dimethylamino)phenyl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H20N2O +CH$EXACT_MASS: 268.15756326 +CH$SMILES: CN(C)C1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 +CH$LINK: CAS 90-94-8 +CH$LINK: CHEBI 82347 +CH$LINK: KEGG C19266 +CH$LINK: PUBCHEM CID:7031 +CH$LINK: INCHIKEY VVBLNCFGVYUYGU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6764 +CH$LINK: COMPTOX DTXSID2020894 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.004 min +MS$FOCUSED_ION: BASE_PEAK 269.1648 +MS$FOCUSED_ION: PRECURSOR_M/Z 269.1648 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14204852 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0290000000-3d493816b3f950289ab7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 148.0753 C9H10NO+ 1 148.0757 -2.76 + 254.1401 C16H18N2O+ 1 254.1414 -4.87 + 269.164 C17H21N2O+ 1 269.1648 -3.01 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 148.0753 384856.4 314 + 254.1401 1537.7 1 + 269.164 1222029.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA040105070APM.txt b/UFZ/MSBNK-UFZ-WANA040105070APM.txt new file mode 100644 index 00000000000..af3b1c0b6c0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA040105070APM.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA040105070APM +RECORD_TITLE: Michler`s ketone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Michler`s ketone +CH$NAME: bis[4-(dimethylamino)phenyl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H20N2O +CH$EXACT_MASS: 268.15756326 +CH$SMILES: CN(C)C1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 +CH$LINK: CAS 90-94-8 +CH$LINK: CHEBI 82347 +CH$LINK: KEGG C19266 +CH$LINK: PUBCHEM CID:7031 +CH$LINK: INCHIKEY VVBLNCFGVYUYGU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6764 +CH$LINK: COMPTOX DTXSID2020894 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.585 min +MS$FOCUSED_ION: BASE_PEAK 116.9858 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.157 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2543358 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-3c75208ea050e219625b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0542 C6H7+ 1 79.0542 0.16 + 93.0695 C7H9+ 1 93.0699 -4.05 + 120.0808 C8H10N+ 1 120.0808 -0.2 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 79.0542 3914.3 51 + 93.0695 1503.3 19 + 120.0808 76049.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA040111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA040111C9CFPH.txt new file mode 100644 index 00000000000..65f5d32d47f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA040111C9CFPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA040111C9CFPH +RECORD_TITLE: Michler`s ketone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Michler`s ketone +CH$NAME: bis[4-(dimethylamino)phenyl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H20N2O +CH$EXACT_MASS: 268.15756326 +CH$SMILES: CN(C)C1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 +CH$LINK: CAS 90-94-8 +CH$LINK: CHEBI 82347 +CH$LINK: KEGG C19266 +CH$LINK: PUBCHEM CID:7031 +CH$LINK: INCHIKEY VVBLNCFGVYUYGU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6764 +CH$LINK: COMPTOX DTXSID2020894 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.841 min +MS$FOCUSED_ION: BASE_PEAK 116.9859 +MS$FOCUSED_ION: PRECURSOR_M/Z 269.1648 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 415295 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kb-0940000000-702be76607f701810863 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 148.076 C9H10NO+ 1 148.0757 1.9 + 269.1651 C17H21N2O+ 1 269.1648 1.05 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 148.076 495595.6 999 + 269.1651 257452.6 518 +// diff --git a/UFZ/MSBNK-UFZ-WANA040113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA040113D9F1PH.txt new file mode 100644 index 00000000000..2058936864b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA040113D9F1PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA040113D9F1PH +RECORD_TITLE: Michler`s ketone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Michler`s ketone +CH$NAME: bis[4-(dimethylamino)phenyl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H20N2O +CH$EXACT_MASS: 268.15756326 +CH$SMILES: CN(C)C1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 +CH$LINK: CAS 90-94-8 +CH$LINK: CHEBI 82347 +CH$LINK: KEGG C19266 +CH$LINK: PUBCHEM CID:7031 +CH$LINK: INCHIKEY VVBLNCFGVYUYGU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6764 +CH$LINK: COMPTOX DTXSID2020894 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.841 min +MS$FOCUSED_ION: BASE_PEAK 116.9859 +MS$FOCUSED_ION: PRECURSOR_M/Z 269.1648 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 415295 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-4790ed4d2dc06eb6b772 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0541 C6H7+ 1 79.0542 -2.15 + 120.0806 C8H10N+ 1 120.0808 -1.26 + 148.0755 C9H10NO+ 1 148.0757 -1.4 + 269.1645 C17H21N2O+ 1 269.1648 -1.22 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 79.0541 4027.9 1 + 120.0806 31211 10 + 148.0755 2972464.8 999 + 269.1645 314677.2 105 +// diff --git a/UFZ/MSBNK-UFZ-WANA0401155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0401155BE0PH.txt new file mode 100644 index 00000000000..74ab961f346 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0401155BE0PH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA0401155BE0PH +RECORD_TITLE: Michler`s ketone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Michler`s ketone +CH$NAME: bis[4-(dimethylamino)phenyl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H20N2O +CH$EXACT_MASS: 268.15756326 +CH$SMILES: CN(C)C1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 +CH$LINK: CAS 90-94-8 +CH$LINK: CHEBI 82347 +CH$LINK: KEGG C19266 +CH$LINK: PUBCHEM CID:7031 +CH$LINK: INCHIKEY VVBLNCFGVYUYGU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6764 +CH$LINK: COMPTOX DTXSID2020894 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.841 min +MS$FOCUSED_ION: BASE_PEAK 116.9859 +MS$FOCUSED_ION: PRECURSOR_M/Z 269.1648 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 415295 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-bdb43bf6c9c16348fb7e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0541 C6H7+ 1 79.0542 -1.77 + 91.0541 C7H7+ 1 91.0542 -1.48 + 93.0698 C7H9+ 1 93.0699 -1.13 + 105.0572 C7H7N+ 1 105.0573 -1.2 + 118.0649 C8H8N+ 1 118.0651 -1.8 + 120.0806 C8H10N+ 1 120.0808 -1.26 + 148.0755 C9H10NO+ 1 148.0757 -1.4 + 269.1645 C17H21N2O+ 1 269.1648 -1.11 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 79.0541 62694.3 8 + 91.0541 26043.1 3 + 93.0698 38676.7 5 + 105.0572 49914.3 6 + 118.0649 16136.7 2 + 120.0806 357179.6 47 + 148.0755 7586731.5 999 + 269.1645 122298 16 +// diff --git a/UFZ/MSBNK-UFZ-WANA0401213166PH.txt b/UFZ/MSBNK-UFZ-WANA0401213166PH.txt new file mode 100644 index 00000000000..60513531053 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0401213166PH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA0401213166PH +RECORD_TITLE: Michler`s ketone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Michler`s ketone +CH$NAME: bis[4-(dimethylamino)phenyl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H20N2O +CH$EXACT_MASS: 268.15756326 +CH$SMILES: CN(C)C1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 +CH$LINK: CAS 90-94-8 +CH$LINK: CHEBI 82347 +CH$LINK: KEGG C19266 +CH$LINK: PUBCHEM CID:7031 +CH$LINK: INCHIKEY VVBLNCFGVYUYGU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6764 +CH$LINK: COMPTOX DTXSID2020894 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.848 min +MS$FOCUSED_ION: BASE_PEAK 116.9859 +MS$FOCUSED_ION: PRECURSOR_M/Z 269.1648 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1627902.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-d3f8d0eaab3b457d9e82 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 1 77.0386 0.38 + 79.0543 C6H7+ 1 79.0542 1.09 + 80.0497 C5H6N+ 1 80.0495 2.47 + 91.0543 C7H7+ 1 91.0542 1.19 + 92.0496 C6H6N+ 1 92.0495 1.78 + 92.0622 C7H8+ 1 92.0621 1.83 + 93.07 C7H9+ 1 93.0699 1.8 + 94.0654 C6H8N+ 1 94.0651 3.26 + 103.0544 C8H7+ 1 103.0542 1.4 + 105.045 C6H5N2+ 1 105.0447 2.3 + 105.0575 C7H7N+ 1 105.0573 1.62 + 110.0604 C6H8NO+ 1 110.06 3.55 + 118.0654 C8H8N+ 1 118.0651 2.02 + 119.0732 C8H9N+ 1 119.073 2.07 + 120.0809 C8H10N+ 1 120.0808 1.41 + 148.0759 C9H10NO+ 1 148.0757 1.4 + 269.1656 C17H21N2O+ 1 269.1648 2.71 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 77.0386 6646.2 4 + 79.0543 42606.1 30 + 80.0497 3159.2 2 + 91.0543 17478.8 12 + 92.0496 3808.6 2 + 92.0622 6096.9 4 + 93.07 21327.5 15 + 94.0654 1837.6 1 + 103.0544 11755.5 8 + 105.045 3160.8 2 + 105.0575 34394.9 24 + 110.0604 2372.2 1 + 118.0654 8661.2 6 + 119.0732 4734.6 3 + 120.0809 160537.9 115 + 148.0759 1387914.1 999 + 269.1656 1946.6 1 +// diff --git a/UFZ/MSBNK-UFZ-WANA0401237762PH.txt b/UFZ/MSBNK-UFZ-WANA0401237762PH.txt new file mode 100644 index 00000000000..9f14c6b3d41 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0401237762PH.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-UFZ-WANA0401237762PH +RECORD_TITLE: Michler`s ketone; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Michler`s ketone +CH$NAME: bis[4-(dimethylamino)phenyl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H20N2O +CH$EXACT_MASS: 268.15756326 +CH$SMILES: CN(C)C1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 +CH$LINK: CAS 90-94-8 +CH$LINK: CHEBI 82347 +CH$LINK: KEGG C19266 +CH$LINK: PUBCHEM CID:7031 +CH$LINK: INCHIKEY VVBLNCFGVYUYGU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6764 +CH$LINK: COMPTOX DTXSID2020894 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.848 min +MS$FOCUSED_ION: BASE_PEAK 116.9859 +MS$FOCUSED_ION: PRECURSOR_M/Z 269.1648 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1627902.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-1900000000-30684361480f468fb186 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0384 C6H5+ 1 77.0386 -2.89 + 79.054 C6H7+ 1 79.0542 -2.67 + 80.0492 C5H6N+ 1 80.0495 -2.97 + 91.054 C7H7+ 1 91.0542 -2.08 + 92.0493 C6H6N+ 1 92.0495 -1.95 + 92.0618 C7H8+ 1 92.0621 -2.31 + 93.057 C6H7N+ 1 93.0573 -2.92 + 93.0697 C7H9+ 1 93.0699 -2.21 + 94.065 C6H8N+ 1 94.0651 -1.77 + 95.0489 C6H7O+ 1 95.0491 -2.57 + 103.054 C8H7+ 1 103.0542 -1.93 + 104.0493 C7H6N+ 1 104.0495 -1.88 + 105.0445 C6H5N2+ 1 105.0447 -2.06 + 105.0571 C7H7N+ 1 105.0573 -2.01 + 110.0599 C6H8NO+ 1 110.06 -1.58 + 118.0649 C8H8N+ 1 118.0651 -1.92 + 119.0728 C8H9N+ 1 119.073 -1.52 + 120.0805 C8H10N+ 1 120.0808 -2.15 + 132.044 C8H6NO+ 1 132.0444 -2.76 + 148.0754 C9H10NO+ 1 148.0757 -2 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 77.0384 73492.4 22 + 79.054 302982.1 93 + 80.0492 29874.3 9 + 91.054 159975.5 49 + 92.0493 33041.3 10 + 92.0618 52681.2 16 + 93.057 8870.7 2 + 93.0697 127952 39 + 94.065 15858.2 4 + 95.0489 11396.6 3 + 103.054 86921.5 26 + 104.0493 18719.9 5 + 105.0445 41413.4 12 + 105.0571 286660.8 88 + 110.0599 15032.3 4 + 118.0649 73651.4 22 + 119.0728 34167.2 10 + 120.0805 750192.6 231 + 132.044 6281.5 1 + 148.0754 3232502 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA040125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA040125AF82PH.txt new file mode 100644 index 00000000000..7fd2a411dd6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA040125AF82PH.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-UFZ-WANA040125AF82PH +RECORD_TITLE: Michler`s ketone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Michler`s ketone +CH$NAME: bis[4-(dimethylamino)phenyl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H20N2O +CH$EXACT_MASS: 268.15756326 +CH$SMILES: CN(C)C1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)N(C)C +CH$IUPAC: InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 +CH$LINK: CAS 90-94-8 +CH$LINK: CHEBI 82347 +CH$LINK: KEGG C19266 +CH$LINK: PUBCHEM CID:7031 +CH$LINK: INCHIKEY VVBLNCFGVYUYGU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6764 +CH$LINK: COMPTOX DTXSID2020894 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.848 min +MS$FOCUSED_ION: BASE_PEAK 116.9859 +MS$FOCUSED_ION: PRECURSOR_M/Z 269.1648 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1627902.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-2900000000-ee24d7495564c9bf44a5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0383 C6H5+ 1 77.0386 -3.38 + 79.054 C6H7+ 1 79.0542 -3.15 + 80.0492 C5H6N+ 1 80.0495 -2.97 + 91.054 C7H7+ 1 91.0542 -2.58 + 92.0492 C6H6N+ 1 92.0495 -2.53 + 92.0618 C7H8+ 1 92.0621 -2.48 + 93.057 C6H7N+ 1 93.0573 -3.49 + 93.0696 C7H9+ 1 93.0699 -2.62 + 94.0649 C6H8N+ 1 94.0651 -2.82 + 95.0488 C6H7O+ 1 95.0491 -3.54 + 103.054 C8H7+ 1 103.0542 -2.37 + 104.0491 C7H6N+ 1 104.0495 -3.57 + 105.0444 C6H5N2+ 1 105.0447 -3.15 + 105.057 C7H7N+ 1 105.0573 -2.45 + 110.0596 C6H8NO+ 1 110.06 -4.14 + 118.0648 C8H8N+ 1 118.0651 -2.63 + 119.0726 C8H9N+ 1 119.073 -2.8 + 120.0804 C8H10N+ 1 120.0808 -2.72 + 132.044 C8H6NO+ 1 132.0444 -2.88 + 148.0753 C9H10NO+ 1 148.0757 -2.31 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 77.0383 372986.2 64 + 79.054 1106154.8 191 + 80.0492 115523.6 20 + 91.054 698036.8 121 + 92.0492 90168.9 15 + 92.0618 230768.7 40 + 93.057 50779.1 8 + 93.0696 357039.9 61 + 94.0649 47758.3 8 + 95.0488 66626.3 11 + 103.054 305204 52 + 104.0491 111935 19 + 105.0444 243376 42 + 105.057 1268987.2 220 + 110.0596 39600.6 6 + 118.0648 266130.9 46 + 119.0726 151090.9 26 + 120.0804 2022982.9 350 + 132.044 28937.6 5 + 148.0753 5758227.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA042101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA042101AD6CPH.txt new file mode 100644 index 00000000000..1c8d8a0e68d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA042101AD6CPH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA042101AD6CPH +RECORD_TITLE: Benzothiazole; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzothiazole +CH$NAME: 1,3-benzothiazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5NS +CH$EXACT_MASS: 135.01427016 +CH$SMILES: S1C=NC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H +CH$LINK: CAS 95-16-9 +CH$LINK: CHEBI 45993 +CH$LINK: PUBCHEM CID:7222 +CH$LINK: INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6952 +CH$LINK: COMPTOX DTXSID7024586 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.691 min +MS$FOCUSED_ION: BASE_PEAK 136.022 +MS$FOCUSED_ION: PRECURSOR_M/Z 136.0215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11552409 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-23187027d5c1a229f442 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 136.0216 C7H6NS+ 1 136.0215 0.14 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 136.0216 1159282.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA042103B085PH.txt b/UFZ/MSBNK-UFZ-WANA042103B085PH.txt new file mode 100644 index 00000000000..98900de5939 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA042103B085PH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA042103B085PH +RECORD_TITLE: Benzothiazole; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzothiazole +CH$NAME: 1,3-benzothiazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5NS +CH$EXACT_MASS: 135.01427016 +CH$SMILES: S1C=NC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H +CH$LINK: CAS 95-16-9 +CH$LINK: CHEBI 45993 +CH$LINK: PUBCHEM CID:7222 +CH$LINK: INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6952 +CH$LINK: COMPTOX DTXSID7024586 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.691 min +MS$FOCUSED_ION: BASE_PEAK 136.022 +MS$FOCUSED_ION: PRECURSOR_M/Z 136.0215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11552409 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-590832ff55002f333349 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 136.0215 C7H6NS+ 1 136.0215 -0.09 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 136.0215 4722636 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA042105070APH.txt b/UFZ/MSBNK-UFZ-WANA042105070APH.txt new file mode 100644 index 00000000000..81d7f49a4cf --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA042105070APH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA042105070APH +RECORD_TITLE: Benzothiazole; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzothiazole +CH$NAME: 1,3-benzothiazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5NS +CH$EXACT_MASS: 135.01427016 +CH$SMILES: S1C=NC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H +CH$LINK: CAS 95-16-9 +CH$LINK: CHEBI 45993 +CH$LINK: PUBCHEM CID:7222 +CH$LINK: INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6952 +CH$LINK: COMPTOX DTXSID7024586 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.691 min +MS$FOCUSED_ION: BASE_PEAK 136.022 +MS$FOCUSED_ION: PRECURSOR_M/Z 136.0215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11552409 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-23187027d5c1a229f442 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 136.0216 C7H6NS+ 1 136.0215 0.58 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 136.0216 4482427 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA042111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA042111C9CFPH.txt new file mode 100644 index 00000000000..1c26debfb42 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA042111C9CFPH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA042111C9CFPH +RECORD_TITLE: Benzothiazole; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzothiazole +CH$NAME: 1,3-benzothiazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5NS +CH$EXACT_MASS: 135.01427016 +CH$SMILES: S1C=NC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H +CH$LINK: CAS 95-16-9 +CH$LINK: CHEBI 45993 +CH$LINK: PUBCHEM CID:7222 +CH$LINK: INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6952 +CH$LINK: COMPTOX DTXSID7024586 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.759 min +MS$FOCUSED_ION: BASE_PEAK 136.0219 +MS$FOCUSED_ION: PRECURSOR_M/Z 136.0215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13103831 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-590832ff55002f333349 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 136.0215 C7H6NS+ 1 136.0215 -0.08 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 136.0215 5098763 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA042113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA042113D9F1PH.txt new file mode 100644 index 00000000000..2df97bc82dc --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA042113D9F1PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA042113D9F1PH +RECORD_TITLE: Benzothiazole; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzothiazole +CH$NAME: 1,3-benzothiazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5NS +CH$EXACT_MASS: 135.01427016 +CH$SMILES: S1C=NC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H +CH$LINK: CAS 95-16-9 +CH$LINK: CHEBI 45993 +CH$LINK: PUBCHEM CID:7222 +CH$LINK: INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6952 +CH$LINK: COMPTOX DTXSID7024586 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.759 min +MS$FOCUSED_ION: BASE_PEAK 136.0219 +MS$FOCUSED_ION: PRECURSOR_M/Z 136.0215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13103831 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-c3631571f14bc0cce469 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0107 C6H5S+ 1 109.0106 0.19 + 136.0216 C7H6NS+ 1 136.0215 0.04 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 109.0107 4584.6 1 + 136.0216 4168840.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0421155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0421155BE0PH.txt new file mode 100644 index 00000000000..82466157cff --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0421155BE0PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA0421155BE0PH +RECORD_TITLE: Benzothiazole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzothiazole +CH$NAME: 1,3-benzothiazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5NS +CH$EXACT_MASS: 135.01427016 +CH$SMILES: S1C=NC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H +CH$LINK: CAS 95-16-9 +CH$LINK: CHEBI 45993 +CH$LINK: PUBCHEM CID:7222 +CH$LINK: INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6952 +CH$LINK: COMPTOX DTXSID7024586 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.759 min +MS$FOCUSED_ION: BASE_PEAK 136.0219 +MS$FOCUSED_ION: PRECURSOR_M/Z 136.0215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13103831 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-d5885711eec1b228151f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0107 C6H5S+ 1 109.0106 0.75 + 136.0216 C7H6NS+ 1 136.0215 0.37 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 109.0107 43696.5 11 + 136.0216 3765628.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0421213166PH.txt b/UFZ/MSBNK-UFZ-WANA0421213166PH.txt new file mode 100644 index 00000000000..a0f38d90cd5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0421213166PH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA0421213166PH +RECORD_TITLE: Benzothiazole; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzothiazole +CH$NAME: 1,3-benzothiazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5NS +CH$EXACT_MASS: 135.01427016 +CH$SMILES: S1C=NC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H +CH$LINK: CAS 95-16-9 +CH$LINK: CHEBI 45993 +CH$LINK: PUBCHEM CID:7222 +CH$LINK: INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6952 +CH$LINK: COMPTOX DTXSID7024586 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.748 min +MS$FOCUSED_ION: BASE_PEAK 136.022 +MS$FOCUSED_ION: PRECURSOR_M/Z 136.0215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12008734 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-5e4006f47997ba672f21 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 1 77.0386 -0.71 + 109.0107 C6H5S+ 1 109.0106 0.32 + 136.0216 C7H6NS+ 1 136.0215 0.07 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 77.0385 37750.6 8 + 109.0107 250847.6 54 + 136.0216 4616723 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0421237762PH.txt b/UFZ/MSBNK-UFZ-WANA0421237762PH.txt new file mode 100644 index 00000000000..84fd4fbc2d4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0421237762PH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA0421237762PH +RECORD_TITLE: Benzothiazole; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzothiazole +CH$NAME: 1,3-benzothiazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5NS +CH$EXACT_MASS: 135.01427016 +CH$SMILES: S1C=NC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H +CH$LINK: CAS 95-16-9 +CH$LINK: CHEBI 45993 +CH$LINK: PUBCHEM CID:7222 +CH$LINK: INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6952 +CH$LINK: COMPTOX DTXSID7024586 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.748 min +MS$FOCUSED_ION: BASE_PEAK 136.022 +MS$FOCUSED_ION: PRECURSOR_M/Z 136.0215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12008734 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-f840d696586e7a916f17 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.27 + 77.0386 C6H5+ 1 77.0386 0.28 + 109.0108 C6H5S+ 1 109.0106 1.23 + 136.0217 C7H6NS+ 1 136.0215 0.96 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 65.0385 14085.5 3 + 77.0386 97512.3 21 + 109.0108 642367.6 144 + 136.0217 4453351.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA042125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA042125AF82PH.txt new file mode 100644 index 00000000000..9e631bf83e1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA042125AF82PH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA042125AF82PH +RECORD_TITLE: Benzothiazole; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzothiazole +CH$NAME: 1,3-benzothiazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5NS +CH$EXACT_MASS: 135.01427016 +CH$SMILES: S1C=NC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H +CH$LINK: CAS 95-16-9 +CH$LINK: CHEBI 45993 +CH$LINK: PUBCHEM CID:7222 +CH$LINK: INCHIKEY IOJUPLGTWVMSFF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6952 +CH$LINK: COMPTOX DTXSID7024586 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.748 min +MS$FOCUSED_ION: BASE_PEAK 136.022 +MS$FOCUSED_ION: PRECURSOR_M/Z 136.0215 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12008734 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-7096841a02e88380f708 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -1.97 + 77.0386 C6H5+ 1 77.0386 -0.11 + 78.0465 C6H6+ 1 78.0464 1.18 + 109.0107 C6H5S+ 1 109.0106 0.67 + 136.0216 C7H6NS+ 1 136.0215 0.51 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 65.0384 58761.7 14 + 77.0386 164771.3 41 + 78.0465 6768.2 1 + 109.0107 1178247.1 294 + 136.0216 4001305.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA042601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA042601AD6CPH.txt new file mode 100644 index 00000000000..78f58bc7517 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA042601AD6CPH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA042601AD6CPH +RECORD_TITLE: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2,6-Dichlorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5Cl2NO +CH$EXACT_MASS: 188.97481914 +CH$SMILES: NC(=O)C1=C(Cl)C=CC=C1Cl +CH$IUPAC: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) +CH$LINK: CAS 2008-58-4 +CH$LINK: CHEBI 28435 +CH$LINK: KEGG C10934 +CH$LINK: PUBCHEM CID:16183 +CH$LINK: INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15359 +CH$LINK: COMPTOX DTXSID7022170 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.186 min +MS$FOCUSED_ION: BASE_PEAK 189.9828 +MS$FOCUSED_ION: PRECURSOR_M/Z 189.9821 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1606158 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-9b099035da2efead1506 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 172.9564 C7H3Cl2O+ 1 172.9555 4.95 + 189.9829 C7H6Cl2NO+ 1 189.9821 4.48 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 172.9564 6105.8 9 + 189.9829 662062.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA042603B085PH.txt b/UFZ/MSBNK-UFZ-WANA042603B085PH.txt new file mode 100644 index 00000000000..3d0dbf98d66 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA042603B085PH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA042603B085PH +RECORD_TITLE: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2,6-Dichlorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5Cl2NO +CH$EXACT_MASS: 188.97481914 +CH$SMILES: NC(=O)C1=C(Cl)C=CC=C1Cl +CH$IUPAC: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) +CH$LINK: CAS 2008-58-4 +CH$LINK: CHEBI 28435 +CH$LINK: KEGG C10934 +CH$LINK: PUBCHEM CID:16183 +CH$LINK: INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15359 +CH$LINK: COMPTOX DTXSID7022170 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.186 min +MS$FOCUSED_ION: BASE_PEAK 189.9828 +MS$FOCUSED_ION: PRECURSOR_M/Z 189.9821 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1606158 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-616dc0b4b7aba391262d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 189.9829 C7H6Cl2NO+ 1 189.9821 4.31 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 189.9829 543111.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA042605070APH.txt b/UFZ/MSBNK-UFZ-WANA042605070APH.txt new file mode 100644 index 00000000000..f578da3e3f2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA042605070APH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA042605070APH +RECORD_TITLE: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2,6-Dichlorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5Cl2NO +CH$EXACT_MASS: 188.97481914 +CH$SMILES: NC(=O)C1=C(Cl)C=CC=C1Cl +CH$IUPAC: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) +CH$LINK: CAS 2008-58-4 +CH$LINK: CHEBI 28435 +CH$LINK: KEGG C10934 +CH$LINK: PUBCHEM CID:16183 +CH$LINK: INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15359 +CH$LINK: COMPTOX DTXSID7022170 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.186 min +MS$FOCUSED_ION: BASE_PEAK 189.9828 +MS$FOCUSED_ION: PRECURSOR_M/Z 189.9821 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1606158 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-2aa22af9341627ca2dc3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 172.9562 C7H3Cl2O+ 1 172.9555 3.89 + 189.9828 C7H6Cl2NO+ 1 189.9821 3.75 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 172.9562 64096.6 136 + 189.9828 467623.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA042611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA042611C9CFPH.txt new file mode 100644 index 00000000000..8d84c98cc5e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA042611C9CFPH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA042611C9CFPH +RECORD_TITLE: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2,6-Dichlorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5Cl2NO +CH$EXACT_MASS: 188.97481914 +CH$SMILES: NC(=O)C1=C(Cl)C=CC=C1Cl +CH$IUPAC: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) +CH$LINK: CAS 2008-58-4 +CH$LINK: CHEBI 28435 +CH$LINK: KEGG C10934 +CH$LINK: PUBCHEM CID:16183 +CH$LINK: INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15359 +CH$LINK: COMPTOX DTXSID7022170 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.017 min +MS$FOCUSED_ION: BASE_PEAK 189.9828 +MS$FOCUSED_ION: PRECURSOR_M/Z 189.9821 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4227276 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0079-0900000000-6bfed6f4992ddcdbc48a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 146.9764 C6H5Cl2+ 1 146.9763 0.67 + 171.9717 C7H4Cl2N+ 1 171.9715 0.76 + 172.9556 C7H3Cl2O+ 1 172.9555 0.35 + 189.9821 C7H6Cl2NO+ 1 189.9821 0.24 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 146.9764 9350.6 11 + 171.9717 19348 24 + 172.9556 501445.8 626 + 189.9821 799245.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA042613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA042613D9F1PH.txt new file mode 100644 index 00000000000..68387ca48cb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA042613D9F1PH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA042613D9F1PH +RECORD_TITLE: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2,6-Dichlorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5Cl2NO +CH$EXACT_MASS: 188.97481914 +CH$SMILES: NC(=O)C1=C(Cl)C=CC=C1Cl +CH$IUPAC: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) +CH$LINK: CAS 2008-58-4 +CH$LINK: CHEBI 28435 +CH$LINK: KEGG C10934 +CH$LINK: PUBCHEM CID:16183 +CH$LINK: INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15359 +CH$LINK: COMPTOX DTXSID7022170 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.017 min +MS$FOCUSED_ION: BASE_PEAK 189.9828 +MS$FOCUSED_ION: PRECURSOR_M/Z 189.9821 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4227276 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dr-0900000000-30d40b8109f7ed1742e0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 146.9765 C6H5Cl2+ 1 146.9763 1.19 + 171.9719 C7H4Cl2N+ 1 171.9715 1.91 + 172.9558 C7H3Cl2O+ 1 172.9555 1.33 + 189.9823 C7H6Cl2NO+ 1 189.9821 1.2 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 146.9765 12342 13 + 171.9719 44491.6 50 + 172.9558 883305.9 999 + 189.9823 447450 506 +// diff --git a/UFZ/MSBNK-UFZ-WANA0426155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0426155BE0PH.txt new file mode 100644 index 00000000000..68bffc896ba --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0426155BE0PH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA0426155BE0PH +RECORD_TITLE: 2,6-Dichlorobenzamide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2,6-Dichlorobenzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H5Cl2NO +CH$EXACT_MASS: 188.97481914 +CH$SMILES: NC(=O)C1=C(Cl)C=CC=C1Cl +CH$IUPAC: InChI=1S/C7H5Cl2NO/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H2,10,11) +CH$LINK: CAS 2008-58-4 +CH$LINK: CHEBI 28435 +CH$LINK: KEGG C10934 +CH$LINK: PUBCHEM CID:16183 +CH$LINK: INCHIKEY JHSPCUHPSIUQRB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15359 +CH$LINK: COMPTOX DTXSID7022170 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.017 min +MS$FOCUSED_ION: BASE_PEAK 189.9828 +MS$FOCUSED_ION: PRECURSOR_M/Z 189.9821 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4227276 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-6d9b353734d4b255b4b3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 146.9766 C6H5Cl2+ 1 146.9763 2.44 + 171.9721 C7H4Cl2N+ 1 171.9715 3.51 + 172.956 C7H3Cl2O+ 1 172.9555 2.65 + 189.9826 C7H6Cl2NO+ 1 189.9821 2.49 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 146.9766 13072.6 11 + 171.9721 65238.7 57 + 172.956 1125347 999 + 189.9826 181644.8 161 +// diff --git a/UFZ/MSBNK-UFZ-WANA044201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA044201AD6CPH.txt new file mode 100644 index 00000000000..e6769a07d8e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA044201AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA044201AD6CPH +RECORD_TITLE: 2,6-Xylidine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2,6-Xylidine +CH$NAME: 2,6-dimethylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11N +CH$EXACT_MASS: 121.089149352 +CH$SMILES: CC1=CC=CC(C)=C1N +CH$IUPAC: InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 +CH$LINK: CAS 87-62-7 +CH$LINK: CHEBI 28738 +CH$LINK: KEGG C11004 +CH$LINK: PUBCHEM CID:6896 +CH$LINK: INCHIKEY UFFBMTHBGFGIHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6630 +CH$LINK: COMPTOX DTXSID8026307 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-135 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.501 min +MS$FOCUSED_ION: BASE_PEAK 122.0965 +MS$FOCUSED_ION: PRECURSOR_M/Z 122.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32416560 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-de862758f5437acd27bc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 122.0961 C8H12N+ 1 122.0964 -2.69 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 122.0961 1731445.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA044203B085PH.txt b/UFZ/MSBNK-UFZ-WANA044203B085PH.txt new file mode 100644 index 00000000000..4b9d98ae2a7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA044203B085PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA044203B085PH +RECORD_TITLE: 2,6-Xylidine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2,6-Xylidine +CH$NAME: 2,6-dimethylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11N +CH$EXACT_MASS: 121.089149352 +CH$SMILES: CC1=CC=CC(C)=C1N +CH$IUPAC: InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 +CH$LINK: CAS 87-62-7 +CH$LINK: CHEBI 28738 +CH$LINK: KEGG C11004 +CH$LINK: PUBCHEM CID:6896 +CH$LINK: INCHIKEY UFFBMTHBGFGIHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6630 +CH$LINK: COMPTOX DTXSID8026307 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-135 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.501 min +MS$FOCUSED_ION: BASE_PEAK 122.0965 +MS$FOCUSED_ION: PRECURSOR_M/Z 122.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32416560 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-8fb443d6f85f4c9c6f3d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0696 C8H9+ 1 105.0699 -2.55 + 107.0725 C7H9N+ 1 107.073 -3.76 + 122.0961 C8H12N+ 1 122.0964 -2.69 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 105.0696 25224.8 1 + 107.0725 53903 3 + 122.0961 17595896 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA044205070APH.txt b/UFZ/MSBNK-UFZ-WANA044205070APH.txt new file mode 100644 index 00000000000..bcc2d848edb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA044205070APH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA044205070APH +RECORD_TITLE: 2,6-Xylidine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2,6-Xylidine +CH$NAME: 2,6-dimethylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11N +CH$EXACT_MASS: 121.089149352 +CH$SMILES: CC1=CC=CC(C)=C1N +CH$IUPAC: InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 +CH$LINK: CAS 87-62-7 +CH$LINK: CHEBI 28738 +CH$LINK: KEGG C11004 +CH$LINK: PUBCHEM CID:6896 +CH$LINK: INCHIKEY UFFBMTHBGFGIHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6630 +CH$LINK: COMPTOX DTXSID8026307 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-135 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.501 min +MS$FOCUSED_ION: BASE_PEAK 122.0965 +MS$FOCUSED_ION: PRECURSOR_M/Z 122.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32416560 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-8b66bceee5bcceb86cd6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0696 C8H9+ 1 105.0699 -2.19 + 107.0727 C7H9N+ 1 107.073 -2.05 + 122.0961 C8H12N+ 1 122.0964 -2.69 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 105.0696 106298.4 10 + 107.0727 81263.1 7 + 122.0961 10156922 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA044211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA044211C9CFPH.txt new file mode 100644 index 00000000000..90585d35c58 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA044211C9CFPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA044211C9CFPH +RECORD_TITLE: 2,6-Xylidine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2,6-Xylidine +CH$NAME: 2,6-dimethylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11N +CH$EXACT_MASS: 121.089149352 +CH$SMILES: CC1=CC=CC(C)=C1N +CH$IUPAC: InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 +CH$LINK: CAS 87-62-7 +CH$LINK: CHEBI 28738 +CH$LINK: KEGG C11004 +CH$LINK: PUBCHEM CID:6896 +CH$LINK: INCHIKEY UFFBMTHBGFGIHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6630 +CH$LINK: COMPTOX DTXSID8026307 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-135 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.505 min +MS$FOCUSED_ION: BASE_PEAK 122.0965 +MS$FOCUSED_ION: PRECURSOR_M/Z 122.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 23272212 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-adb7cfb68057ce19012c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0697 C8H9+ 1 105.0699 -2.1 + 107.0727 C7H9N+ 1 107.073 -2.26 + 122.0961 C8H12N+ 1 122.0964 -2.56 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 105.0697 527317.4 60 + 107.0727 264697.4 30 + 122.0961 8675595 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA044213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA044213D9F1PH.txt new file mode 100644 index 00000000000..7717bf01ed7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA044213D9F1PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA044213D9F1PH +RECORD_TITLE: 2,6-Xylidine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2,6-Xylidine +CH$NAME: 2,6-dimethylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11N +CH$EXACT_MASS: 121.089149352 +CH$SMILES: CC1=CC=CC(C)=C1N +CH$IUPAC: InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 +CH$LINK: CAS 87-62-7 +CH$LINK: CHEBI 28738 +CH$LINK: KEGG C11004 +CH$LINK: PUBCHEM CID:6896 +CH$LINK: INCHIKEY UFFBMTHBGFGIHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6630 +CH$LINK: COMPTOX DTXSID8026307 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-135 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.505 min +MS$FOCUSED_ION: BASE_PEAK 122.0965 +MS$FOCUSED_ION: PRECURSOR_M/Z 122.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 23272212 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-32cfb18adf1ed394f29e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.054 C6H7+ 1 79.0542 -2.63 + 103.054 C8H7+ 1 103.0542 -2.13 + 105.0697 C8H9+ 1 105.0699 -1.88 + 107.0727 C7H9N+ 1 107.073 -2.18 + 120.0806 C8H10N+ 1 120.0808 -1.77 + 122.0961 C8H12N+ 1 122.0964 -2.37 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 79.054 31011.9 4 + 103.054 17364.6 2 + 105.0697 1570944.8 214 + 107.0727 620732.4 84 + 120.0806 17322.6 2 + 122.0961 7313846.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0442155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0442155BE0PH.txt new file mode 100644 index 00000000000..97d6e3f0565 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0442155BE0PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA0442155BE0PH +RECORD_TITLE: 2,6-Xylidine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2,6-Xylidine +CH$NAME: 2,6-dimethylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11N +CH$EXACT_MASS: 121.089149352 +CH$SMILES: CC1=CC=CC(C)=C1N +CH$IUPAC: InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 +CH$LINK: CAS 87-62-7 +CH$LINK: CHEBI 28738 +CH$LINK: KEGG C11004 +CH$LINK: PUBCHEM CID:6896 +CH$LINK: INCHIKEY UFFBMTHBGFGIHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6630 +CH$LINK: COMPTOX DTXSID8026307 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-135 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.505 min +MS$FOCUSED_ION: BASE_PEAK 122.0965 +MS$FOCUSED_ION: PRECURSOR_M/Z 122.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 23272212 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05fr-0900000000-5b80b72f1117e4bc9d07 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.054 C6H7+ 1 79.0542 -2.63 + 103.0541 C8H7+ 1 103.0542 -1.38 + 105.0697 C8H9+ 1 105.0699 -2.1 + 106.0648 C7H8N+ 1 106.0651 -2.85 + 107.0727 C7H9N+ 1 107.073 -2.75 + 120.0807 C8H10N+ 1 120.0808 -0.43 + 122.0961 C8H12N+ 1 122.0964 -2.49 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 79.054 124216.6 23 + 103.0541 66543.7 12 + 105.0697 2616516 503 + 106.0648 13319.9 2 + 107.0727 883213.4 170 + 120.0807 27708.2 5 + 122.0961 5190093.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0442213166PH.txt b/UFZ/MSBNK-UFZ-WANA0442213166PH.txt new file mode 100644 index 00000000000..e0c8d4fcd9d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0442213166PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA0442213166PH +RECORD_TITLE: 2,6-Xylidine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2,6-Xylidine +CH$NAME: 2,6-dimethylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11N +CH$EXACT_MASS: 121.089149352 +CH$SMILES: CC1=CC=CC(C)=C1N +CH$IUPAC: InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 +CH$LINK: CAS 87-62-7 +CH$LINK: CHEBI 28738 +CH$LINK: KEGG C11004 +CH$LINK: PUBCHEM CID:6896 +CH$LINK: INCHIKEY UFFBMTHBGFGIHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6630 +CH$LINK: COMPTOX DTXSID8026307 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-135 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.520 min +MS$FOCUSED_ION: BASE_PEAK 122.0965 +MS$FOCUSED_ION: PRECURSOR_M/Z 122.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25150082 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0ab9-0900000000-6d70e89930f7eb868293 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0383 C6H5+ 1 77.0386 -3.28 + 79.054 C6H7+ 1 79.0542 -2.87 + 94.065 C6H8N+ 1 94.0651 -1.04 + 103.0541 C8H7+ 1 103.0542 -1.48 + 105.0696 C8H9+ 1 105.0699 -2.33 + 106.0648 C7H8N+ 1 106.0651 -2.64 + 107.0726 C7H9N+ 1 107.073 -3.12 + 120.0806 C8H10N+ 1 120.0808 -1.39 + 122.0961 C8H12N+ 1 122.0964 -2.55 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 77.0383 102587.1 25 + 79.054 415797.1 102 + 94.065 5210.7 1 + 103.0541 234062.6 57 + 105.0696 4071264 999 + 106.0648 21860.5 5 + 107.0726 1273782.9 312 + 120.0806 37234.7 9 + 122.0961 3894747 955 +// diff --git a/UFZ/MSBNK-UFZ-WANA0442237762PH.txt b/UFZ/MSBNK-UFZ-WANA0442237762PH.txt new file mode 100644 index 00000000000..d9f24ce0f3f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0442237762PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA0442237762PH +RECORD_TITLE: 2,6-Xylidine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2,6-Xylidine +CH$NAME: 2,6-dimethylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11N +CH$EXACT_MASS: 121.089149352 +CH$SMILES: CC1=CC=CC(C)=C1N +CH$IUPAC: InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 +CH$LINK: CAS 87-62-7 +CH$LINK: CHEBI 28738 +CH$LINK: KEGG C11004 +CH$LINK: PUBCHEM CID:6896 +CH$LINK: INCHIKEY UFFBMTHBGFGIHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6630 +CH$LINK: COMPTOX DTXSID8026307 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-135 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.520 min +MS$FOCUSED_ION: BASE_PEAK 122.0965 +MS$FOCUSED_ION: PRECURSOR_M/Z 122.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25150082 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-1900000000-d73a7b57628e94fbc01d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0384 C6H5+ 1 77.0386 -2.69 + 79.054 C6H7+ 1 79.0542 -2.67 + 94.0651 C6H8N+ 1 94.0651 -0.63 + 103.0541 C8H7+ 1 103.0542 -1.11 + 105.0696 C8H9+ 1 105.0699 -2.19 + 106.0648 C7H8N+ 1 106.0651 -3 + 107.0726 C7H9N+ 1 107.073 -2.98 + 120.0807 C8H10N+ 1 120.0808 -0.62 + 122.0961 C8H12N+ 1 122.0964 -2.3 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 77.0384 256384.7 67 + 79.054 720257.5 188 + 94.0651 5108.6 1 + 103.0541 429274.9 112 + 105.0696 3819340.5 999 + 106.0648 39779.6 10 + 107.0726 1169251 305 + 120.0807 29990.3 7 + 122.0961 1994704.8 521 +// diff --git a/UFZ/MSBNK-UFZ-WANA044225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA044225AF82PH.txt new file mode 100644 index 00000000000..880d4834f8d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA044225AF82PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA044225AF82PH +RECORD_TITLE: 2,6-Xylidine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2,6-Xylidine +CH$NAME: 2,6-dimethylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H11N +CH$EXACT_MASS: 121.089149352 +CH$SMILES: CC1=CC=CC(C)=C1N +CH$IUPAC: InChI=1S/C8H11N/c1-6-4-3-5-7(2)8(6)9/h3-5H,9H2,1-2H3 +CH$LINK: CAS 87-62-7 +CH$LINK: CHEBI 28738 +CH$LINK: KEGG C11004 +CH$LINK: PUBCHEM CID:6896 +CH$LINK: INCHIKEY UFFBMTHBGFGIHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6630 +CH$LINK: COMPTOX DTXSID8026307 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-135 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.520 min +MS$FOCUSED_ION: BASE_PEAK 122.0965 +MS$FOCUSED_ION: PRECURSOR_M/Z 122.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25150082 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-2900000000-2da1adc52d32fae52c2a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0383 C6H5+ 1 77.0386 -2.99 + 79.054 C6H7+ 1 79.0542 -2.87 + 94.0649 C6H8N+ 1 94.0651 -2.5 + 103.0541 C8H7+ 1 103.0542 -1.41 + 105.0696 C8H9+ 1 105.0699 -2.4 + 106.0648 C7H8N+ 1 106.0651 -3.15 + 107.0726 C7H9N+ 1 107.073 -3.12 + 120.0806 C8H10N+ 1 120.0808 -1.64 + 122.0961 C8H12N+ 1 122.0964 -2.36 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 77.0383 471441.7 139 + 79.054 1011842.8 299 + 94.0649 4940 1 + 103.0541 613661.9 181 + 105.0696 3371697.8 999 + 106.0648 86189.9 25 + 107.0726 1045772.9 309 + 120.0806 30666.2 9 + 122.0961 1023339.1 303 +// diff --git a/UFZ/MSBNK-UFZ-WANA044711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA044711C9CFPH.txt new file mode 100644 index 00000000000..bf335c0f93e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA044711C9CFPH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA044711C9CFPH +RECORD_TITLE: Capecitabine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Capecitabine +CH$NAME: pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H22FN3O6 +CH$EXACT_MASS: 359.149263644 +CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O +CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 +CH$LINK: CAS 154361-50-9 +CH$LINK: CHEBI 31348 +CH$LINK: KEGG D01223 +CH$LINK: PUBCHEM CID:60953 +CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: CHEMSPIDER 54916 +CH$LINK: COMPTOX DTXSID3046451 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.491 min +MS$FOCUSED_ION: BASE_PEAK 360.1579 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.1565 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11614605 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0910000000-d4c816310bc7afe2006f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0857 C5H11+ 2 71.0855 1.96 + 73.0286 C3H5O2+ 1 73.0284 3.06 + 130.0416 C9H6O+ 2 130.0413 1.97 + 156.021 C10H4O2+ 3 156.0206 2.75 + 174.0316 C10H6O3+ 3 174.0311 2.49 + 185.9994 C10HFNO2+ 1 185.9986 4.4 + 244.11 C15H16O3+ 3 244.1094 2.27 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 71.0857 18684.4 51 + 73.0286 2137 5 + 130.0416 105073.4 288 + 156.021 1077.4 2 + 174.0316 363739.4 999 + 185.9994 4241.5 11 + 244.11 78012.7 214 +// diff --git a/UFZ/MSBNK-UFZ-WANA044713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA044713D9F1PH.txt new file mode 100644 index 00000000000..3e7f7949a37 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA044713D9F1PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA044713D9F1PH +RECORD_TITLE: Capecitabine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Capecitabine +CH$NAME: pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H22FN3O6 +CH$EXACT_MASS: 359.149263644 +CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O +CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 +CH$LINK: CAS 154361-50-9 +CH$LINK: CHEBI 31348 +CH$LINK: KEGG D01223 +CH$LINK: PUBCHEM CID:60953 +CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: CHEMSPIDER 54916 +CH$LINK: COMPTOX DTXSID3046451 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.491 min +MS$FOCUSED_ION: BASE_PEAK 360.1579 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.1565 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11614605 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00e9-0900000000-67d39995a5b6aa7fb3ed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0857 C5H11+ 1 71.0855 2.71 + 73.0287 C3H5O2+ 1 73.0284 4 + 130.0416 C9H6O+ 2 130.0413 2.32 + 156.0211 C10H4O2+ 3 156.0206 3.24 + 174.0316 C10H6O3+ 3 174.0311 2.85 + 185.9995 C10HFNO2+ 1 185.9986 4.81 + 244.11 C15H16O3+ 3 244.1094 2.27 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 71.0857 22705.3 79 + 73.0287 3557.4 12 + 130.0416 221440.3 774 + 156.0211 5334.1 18 + 174.0316 285779.2 999 + 185.9995 3358.2 11 + 244.11 9305.5 32 +// diff --git a/UFZ/MSBNK-UFZ-WANA0447155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0447155BE0PH.txt new file mode 100644 index 00000000000..7f00b3fffcc --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0447155BE0PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA0447155BE0PH +RECORD_TITLE: Capecitabine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Capecitabine +CH$NAME: pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H22FN3O6 +CH$EXACT_MASS: 359.149263644 +CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O +CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 +CH$LINK: CAS 154361-50-9 +CH$LINK: CHEBI 31348 +CH$LINK: KEGG D01223 +CH$LINK: PUBCHEM CID:60953 +CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: CHEMSPIDER 54916 +CH$LINK: COMPTOX DTXSID3046451 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.491 min +MS$FOCUSED_ION: BASE_PEAK 360.1579 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.1565 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11614605 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-a9d868dfc894a29fa956 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0857 C5H11+ 1 71.0855 2.71 + 130.0416 C9H6O+ 2 130.0413 2.32 + 174.0316 C10H6O3+ 3 174.0311 2.76 + 185.9994 C10HFNO2+ 1 185.9986 4.64 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 71.0857 6199.3 44 + 130.0416 137914.6 999 + 174.0316 53595.8 388 + 185.9994 2496.7 18 +// diff --git a/UFZ/MSBNK-UFZ-WANA0447213166PH.txt b/UFZ/MSBNK-UFZ-WANA0447213166PH.txt new file mode 100644 index 00000000000..5ba3e3a10c8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0447213166PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA0447213166PH +RECORD_TITLE: Capecitabine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Capecitabine +CH$NAME: pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H22FN3O6 +CH$EXACT_MASS: 359.149263644 +CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O +CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 +CH$LINK: CAS 154361-50-9 +CH$LINK: CHEBI 31348 +CH$LINK: KEGG D01223 +CH$LINK: PUBCHEM CID:60953 +CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: CHEMSPIDER 54916 +CH$LINK: COMPTOX DTXSID3046451 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.491 min +MS$FOCUSED_ION: BASE_PEAK 360.1578 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.1565 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11020254 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-01edf521575b669cb08c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0856 C5H11+ 2 71.0855 1.41 + 73.0285 C3H5O2+ 1 73.0284 1.48 + 87.0355 C3H4FN2+ 1 87.0353 2.76 + 112.0309 C9H4+ 2 112.0308 1.4 + 113.0149 C4H2FN2O+ 1 113.0146 3.29 + 130.0415 C9H6O+ 2 130.0413 1.27 + 156.0208 C10H4O2+ 2 156.0206 1.4 + 174.0315 C10H6O3+ 3 174.0311 1.77 + 185.9993 C10HFNO2+ 1 185.9986 3.9 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 71.0856 9285.1 27 + 73.0285 5569 16 + 87.0355 7069.3 20 + 112.0309 5082.5 14 + 113.0149 13422.6 39 + 130.0415 340856.4 999 + 156.0208 13876 40 + 174.0315 43641.4 127 + 185.9993 4463 13 +// diff --git a/UFZ/MSBNK-UFZ-WANA0447237762PH.txt b/UFZ/MSBNK-UFZ-WANA0447237762PH.txt new file mode 100644 index 00000000000..2ec1faac6e9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0447237762PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA0447237762PH +RECORD_TITLE: Capecitabine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Capecitabine +CH$NAME: pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H22FN3O6 +CH$EXACT_MASS: 359.149263644 +CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O +CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 +CH$LINK: CAS 154361-50-9 +CH$LINK: CHEBI 31348 +CH$LINK: KEGG D01223 +CH$LINK: PUBCHEM CID:60953 +CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: CHEMSPIDER 54916 +CH$LINK: COMPTOX DTXSID3046451 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.491 min +MS$FOCUSED_ION: BASE_PEAK 360.1578 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.1565 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11020254 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-9cb9068c274c6d49e4e9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0857 C5H11+ 1 71.0855 2.37 + 73.0287 C3H5O2+ 1 73.0284 3.36 + 87.0356 C3H4FN2+ 1 87.0353 3.99 + 112.0311 C9H4+ 2 112.0308 3.04 + 113.0151 C4H2FN2O+ 1 113.0146 4.3 + 130.0416 C9H6O+ 2 130.0413 2.56 + 156.021 C10H4O2+ 3 156.0206 2.96 + 174.0317 C10H6O3+ 3 174.0311 3.26 + 185.9991 C10HFNO2+ 1 185.9986 2.59 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 71.0857 3173.3 13 + 73.0287 4288 18 + 87.0356 11050.9 47 + 112.0311 10102.4 43 + 113.0151 27626.6 118 + 130.0416 231995.9 999 + 156.021 9956.8 42 + 174.0317 6300.3 27 + 185.9991 1799.4 7 +// diff --git a/UFZ/MSBNK-UFZ-WANA044725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA044725AF82PH.txt new file mode 100644 index 00000000000..24b791a5d7a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA044725AF82PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA044725AF82PH +RECORD_TITLE: Capecitabine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Capecitabine +CH$NAME: pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H22FN3O6 +CH$EXACT_MASS: 359.149263644 +CH$SMILES: CCCCCOC(=O)NC1=NC(=O)N(C=C1F)[C@@H]1O[C@H](C)[C@@H](O)[C@H]1O +CH$IUPAC: InChI=1S/C15H22FN3O6/c1-3-4-5-6-24-15(23)18-12-9(16)7-19(14(22)17-12)13-11(21)10(20)8(2)25-13/h7-8,10-11,13,20-21H,3-6H2,1-2H3,(H,17,18,22,23)/t8-,10-,11-,13-/m1/s1 +CH$LINK: CAS 154361-50-9 +CH$LINK: CHEBI 31348 +CH$LINK: KEGG D01223 +CH$LINK: PUBCHEM CID:60953 +CH$LINK: INCHIKEY GAGWJHPBXLXJQN-UORFTKCHSA-N +CH$LINK: CHEMSPIDER 54916 +CH$LINK: COMPTOX DTXSID3046451 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.491 min +MS$FOCUSED_ION: BASE_PEAK 360.1578 +MS$FOCUSED_ION: PRECURSOR_M/Z 360.1565 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11020254 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-6c12f98a45d5290698c8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0284 C3H5O2+ 1 73.0284 0.12 + 87.0356 C3H4FN2+ 1 87.0353 3.63 + 112.031 C9H4+ 2 112.0308 2.22 + 113.015 C4H2FN2O+ 1 113.0146 3.89 + 130.0416 C9H6O+ 2 130.0413 2.33 + 156.0208 C10H4O2+ 2 156.0206 1.69 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 73.0284 1364.7 21 + 87.0356 6469.4 102 + 112.031 7492.7 119 + 113.015 16336 259 + 130.0416 62816.6 999 + 156.0208 1968.8 31 +// diff --git a/UFZ/MSBNK-UFZ-WANA0449213166PH.txt b/UFZ/MSBNK-UFZ-WANA0449213166PH.txt new file mode 100644 index 00000000000..7547bdab4b4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0449213166PH.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-UFZ-WANA0449213166PH +RECORD_TITLE: Methotrexate; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methotrexate +CH$NAME: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H22N8O5 +CH$EXACT_MASS: 454.171315804 +CH$SMILES: CN(CC1=NC2=C(N=C1)N=C(N)N=C2N)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O +CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 +CH$LINK: CAS 59-05-2 +CH$LINK: CHEBI 44185 +CH$LINK: KEGG C01937 +CH$LINK: PUBCHEM CID:126941 +CH$LINK: INCHIKEY FBOZXECLQNJBKD-ZDUSSCGKSA-N +CH$LINK: CHEMSPIDER 112728 +CH$LINK: COMPTOX DTXSID4020822 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-470 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.132 min +MS$FOCUSED_ION: BASE_PEAK 455.1799 +MS$FOCUSED_ION: PRECURSOR_M/Z 455.1786 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4464565 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0900000000-8d004b953541ae5c8747 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0544 C6H7+ 1 79.0542 2.15 + 106.0403 C5H4N3+ 1 106.04 2.95 + 106.0654 C7H8N+ 1 106.0651 3.04 + 108.0561 C5H6N3+ 1 108.0556 4.87 + 121.0513 C5H5N4+ 1 121.0509 3.87 + 133.0513 C6H5N4+ 1 133.0509 3.46 + 134.0604 C8H8NO+ 1 134.06 2.75 + 135.0543 C5H5N5+ 1 135.0539 2.64 + 135.066 C6H7N4+ 1 135.0665 -4.04 + 146.0463 C6H4N5+ 1 146.0461 1.13 + 148.0623 C6H6N5+ 1 148.0618 3.38 + 149.07 C6H7N5+ 1 149.0696 2.74 + 150.0778 C6H8N5+ 1 150.0774 2.72 + 158.0464 C7H4N5+ 1 158.0461 1.83 + 159.0547 C7H5N5+ 2 159.0539 4.5 + 160.0623 C7H6N5+ 1 160.0618 3.33 + 163.0731 C6H7N6+ 1 163.0727 2.36 + 175.0732 C7H7N6+ 2 175.0727 3.02 + 176.0809 C7H8N6+ 1 176.0805 2.22 + 177.0887 C7H9N6+ 1 177.0883 2.12 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 79.0544 2342.8 2 + 106.0403 6626.8 8 + 106.0654 10151.4 12 + 108.0561 2101.4 2 + 121.0513 9458.9 11 + 133.0513 88884.3 109 + 134.0604 406576.2 502 + 135.0543 4267 5 + 135.066 11301.9 13 + 146.0463 2043.6 2 + 148.0623 33261.3 41 + 149.07 4507 5 + 150.0778 3670.7 4 + 158.0464 2052.8 2 + 159.0547 6164.1 7 + 160.0623 36213.3 44 + 163.0731 7793.5 9 + 175.0732 808717.1 999 + 176.0809 205085.7 253 + 177.0887 45539.1 56 +// diff --git a/UFZ/MSBNK-UFZ-WANA0449237762PH.txt b/UFZ/MSBNK-UFZ-WANA0449237762PH.txt new file mode 100644 index 00000000000..8648783a3be --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0449237762PH.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-UFZ-WANA0449237762PH +RECORD_TITLE: Methotrexate; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methotrexate +CH$NAME: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H22N8O5 +CH$EXACT_MASS: 454.171315804 +CH$SMILES: CN(CC1=NC2=C(N=C1)N=C(N)N=C2N)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O +CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 +CH$LINK: CAS 59-05-2 +CH$LINK: CHEBI 44185 +CH$LINK: KEGG C01937 +CH$LINK: PUBCHEM CID:126941 +CH$LINK: INCHIKEY FBOZXECLQNJBKD-ZDUSSCGKSA-N +CH$LINK: CHEMSPIDER 112728 +CH$LINK: COMPTOX DTXSID4020822 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-470 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.132 min +MS$FOCUSED_ION: BASE_PEAK 455.1799 +MS$FOCUSED_ION: PRECURSOR_M/Z 455.1786 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4464565 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0059-0900000000-bbea2752a81b5f1b7cb3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.029 C4H3N2+ 1 79.0291 -0.67 + 79.0543 C6H7+ 1 79.0542 1 + 80.0242 C3H2N3+ 1 80.0243 -1.09 + 81.0449 C4H5N2+ 1 81.0447 2.58 + 106.0402 C5H4N3+ 1 106.04 1.8 + 106.0653 C7H8N+ 1 106.0651 1.89 + 107.0481 C5H5N3+ 1 107.0478 2.85 + 108.0558 C5H6N3+ 1 108.0556 1.62 + 110.0592 C4H6N4+ 1 110.0587 4.73 + 118.0399 C6H4N3+ 1 118.04 -0.25 + 121.0511 C5H5N4+ 1 121.0509 1.66 + 133.0511 C6H5N4+ 1 133.0509 2.08 + 134.0602 C8H8NO+ 1 134.06 1.05 + 135.054 C5H5N5+ 1 135.0539 0.16 + 135.0662 C6H7N4+ 1 135.0665 -2.24 + 136.0502 C6H6N3O+ 1 136.0505 -2.29 + 146.0464 C6H4N5+ 1 146.0461 2.07 + 148.0621 C6H6N5+ 1 148.0618 1.94 + 149.0697 C6H7N5+ 1 149.0696 0.69 + 150.0776 C6H8N5+ 1 150.0774 1.09 + 151.0621 C6H7N4O+ 2 151.0614 4.35 + 158.0463 C7H4N5+ 1 158.0461 1.06 + 159.0543 C7H5N5+ 1 159.0539 2.1 + 160.062 C7H6N5+ 1 160.0618 1.71 + 163.0727 C6H7N6+ 1 163.0727 0.11 + 175.073 C7H7N6+ 1 175.0727 1.71 + 176.0807 C7H8N6+ 1 176.0805 1.09 + 177.0885 C7H9N6+ 1 177.0883 1 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 79.029 2193.5 3 + 79.0543 8778.1 15 + 80.0242 1434.7 2 + 81.0449 1002.6 1 + 106.0402 20408 35 + 106.0653 28943 50 + 107.0481 3120.3 5 + 108.0558 7606.3 13 + 110.0592 1233.7 2 + 118.0399 1769.8 3 + 121.0511 29314.9 50 + 133.0511 165775.6 288 + 134.0602 287979.1 500 + 135.054 7394.5 12 + 135.0662 13952.3 24 + 136.0502 1603.3 2 + 146.0464 4450.1 7 + 148.0621 61155.7 106 + 149.0697 7530.2 13 + 150.0776 7761.5 13 + 151.0621 1315.9 2 + 158.0463 3973.1 6 + 159.0543 19469.8 33 + 160.062 43558.5 75 + 163.0727 5757.7 10 + 175.073 574280.6 999 + 176.0807 164973.7 286 + 177.0885 25816.4 44 +// diff --git a/UFZ/MSBNK-UFZ-WANA044925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA044925AF82PH.txt new file mode 100644 index 00000000000..e5559ff747a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA044925AF82PH.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-UFZ-WANA044925AF82PH +RECORD_TITLE: Methotrexate; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methotrexate +CH$NAME: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H22N8O5 +CH$EXACT_MASS: 454.171315804 +CH$SMILES: CN(CC1=NC2=C(N=C1)N=C(N)N=C2N)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O +CH$IUPAC: InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1 +CH$LINK: CAS 59-05-2 +CH$LINK: CHEBI 44185 +CH$LINK: KEGG C01937 +CH$LINK: PUBCHEM CID:126941 +CH$LINK: INCHIKEY FBOZXECLQNJBKD-ZDUSSCGKSA-N +CH$LINK: CHEMSPIDER 112728 +CH$LINK: COMPTOX DTXSID4020822 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-470 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.132 min +MS$FOCUSED_ION: BASE_PEAK 455.1799 +MS$FOCUSED_ION: PRECURSOR_M/Z 455.1786 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4464565 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0059-0900000000-48e3f2cf253bbc7081dc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0293 C4H3N2+ 1 79.0291 3.19 + 79.0544 C6H7+ 1 79.0542 1.67 + 80.0244 C3H2N3+ 1 80.0243 1.39 + 81.0448 C4H5N2+ 1 81.0447 0.7 + 106.0403 C5H4N3+ 1 106.04 2.66 + 106.0654 C7H8N+ 1 106.0651 2.61 + 107.0481 C5H5N3+ 1 107.0478 2.49 + 108.0559 C5H6N3+ 1 108.0556 2.46 + 110.0589 C4H6N4+ 1 110.0587 1.82 + 118.0402 C6H4N3+ 1 118.04 2.27 + 121.0511 C5H5N4+ 1 121.0509 2.23 + 133.0513 C6H5N4+ 1 133.0509 2.88 + 134.0602 C8H8NO+ 1 134.06 1.5 + 135.0542 C5H5N5+ 1 135.0539 1.97 + 135.0668 C6H7N4+ 1 135.0665 2.06 + 136.0508 C6H6N3O+ 1 136.0505 2.2 + 146.0465 C6H4N5+ 1 146.0461 2.8 + 148.0622 C6H6N5+ 1 148.0618 2.66 + 149.0699 C6H7N5+ 1 149.0696 1.82 + 150.0778 C6H8N5+ 1 150.0774 2.51 + 151.0615 C6H7N4O+ 1 151.0614 0.71 + 158.0465 C7H4N5+ 1 158.0461 2.5 + 159.0544 C7H5N5+ 1 159.0539 2.58 + 160.0622 C7H6N5+ 1 160.0618 2.47 + 163.0731 C6H7N6+ 1 163.0727 2.92 + 175.0731 C7H7N6+ 1 175.0727 2.49 + 176.0809 C7H8N6+ 1 176.0805 2.22 + 177.0888 C7H9N6+ 2 177.0883 2.64 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 79.0293 4296.4 12 + 79.0544 17374.1 51 + 80.0244 5655.9 16 + 81.0448 1342.9 3 + 106.0403 47882.7 141 + 106.0654 49437.7 146 + 107.0481 8404.9 24 + 108.0559 9728.1 28 + 110.0589 2020.4 5 + 118.0402 3105.5 9 + 121.0511 43074.8 127 + 133.0513 210354.1 621 + 134.0602 173062.4 511 + 135.0542 11162.6 32 + 135.0668 11342.6 33 + 136.0508 2297.7 6 + 146.0465 5542.3 16 + 148.0622 71022.3 209 + 149.0699 9044.3 26 + 150.0778 10632.6 31 + 151.0615 1363 4 + 158.0465 7094.5 20 + 159.0544 28083.8 82 + 160.0622 32555.3 96 + 163.0731 5369.2 15 + 175.0731 338207.5 999 + 176.0809 100409 296 + 177.0888 9260.7 27 +// diff --git a/UFZ/MSBNK-UFZ-WANA045001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA045001AD6CPH.txt new file mode 100644 index 00000000000..14532a86d83 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA045001AD6CPH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA045001AD6CPH +RECORD_TITLE: 7-Hydroxymethotrexate; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 7-Hydroxymethotrexate +CH$NAME: CID 100833 +CH$NAME: (2S)-2-[[4-[(2,4-diamino-7-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H22N8O6 +CH$EXACT_MASS: 470.166230424 +CH$SMILES: CN(CC1=NC2=C(N=C(N)N=C2N)N=C1O)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O +CH$IUPAC: InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32)/t11-/m0/s1 +CH$LINK: CAS 5939-37-7 +CH$LINK: PUBCHEM CID:100833 +CH$LINK: INCHIKEY HODZDDDNGRLGSI-NSHDSACASA-N +CH$LINK: CHEMSPIDER 4588516 +CH$LINK: COMPTOX DTXSID70891503 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.421 min +MS$FOCUSED_ION: BASE_PEAK 261.0333 +MS$FOCUSED_ION: PRECURSOR_M/Z 471.1735 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1063304.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0109000000-e894d52c6d316706f466 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 191.0683 C9H9N3O2+ 2 191.0689 -3.04 + 324.1212 C17H16N4O3+ 2 324.1217 -1.51 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 191.0683 4088.8 198 + 324.1212 20623.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA045003B085PH.txt b/UFZ/MSBNK-UFZ-WANA045003B085PH.txt new file mode 100644 index 00000000000..7548f9f9baf --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA045003B085PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA045003B085PH +RECORD_TITLE: 7-Hydroxymethotrexate; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 7-Hydroxymethotrexate +CH$NAME: CID 100833 +CH$NAME: (2S)-2-[[4-[(2,4-diamino-7-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H22N8O6 +CH$EXACT_MASS: 470.166230424 +CH$SMILES: CN(CC1=NC2=C(N=C(N)N=C2N)N=C1O)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O +CH$IUPAC: InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32)/t11-/m0/s1 +CH$LINK: CAS 5939-37-7 +CH$LINK: PUBCHEM CID:100833 +CH$LINK: INCHIKEY HODZDDDNGRLGSI-NSHDSACASA-N +CH$LINK: CHEMSPIDER 4588516 +CH$LINK: COMPTOX DTXSID70891503 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.421 min +MS$FOCUSED_ION: BASE_PEAK 261.0333 +MS$FOCUSED_ION: PRECURSOR_M/Z 471.1735 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1063304.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0209000000-f29342d59e9395c96e8a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 191.0685 C9H9N3O2+ 2 191.0689 -2.4 + 324.1212 C17H16N4O3+ 2 324.1217 -1.6 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 191.0685 5434.8 225 + 324.1212 24092 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA045005070APH.txt b/UFZ/MSBNK-UFZ-WANA045005070APH.txt new file mode 100644 index 00000000000..1cd2e4fe46d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA045005070APH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA045005070APH +RECORD_TITLE: 7-Hydroxymethotrexate; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 7-Hydroxymethotrexate +CH$NAME: CID 100833 +CH$NAME: (2S)-2-[[4-[(2,4-diamino-7-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H22N8O6 +CH$EXACT_MASS: 470.166230424 +CH$SMILES: CN(CC1=NC2=C(N=C(N)N=C2N)N=C1O)C1=CC=C(C=C1)C(=O)N[C@@H](CCC(O)=O)C(O)=O +CH$IUPAC: InChI=1S/C20H22N8O6/c1-28(8-12-18(32)26-16-14(23-12)15(21)25-20(22)27-16)10-4-2-9(3-5-10)17(31)24-11(19(33)34)6-7-13(29)30/h2-5,11H,6-8H2,1H3,(H,24,31)(H,29,30)(H,33,34)(H5,21,22,25,26,27,32)/t11-/m0/s1 +CH$LINK: CAS 5939-37-7 +CH$LINK: PUBCHEM CID:100833 +CH$LINK: INCHIKEY HODZDDDNGRLGSI-NSHDSACASA-N +CH$LINK: CHEMSPIDER 4588516 +CH$LINK: COMPTOX DTXSID70891503 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.421 min +MS$FOCUSED_ION: BASE_PEAK 261.0333 +MS$FOCUSED_ION: PRECURSOR_M/Z 471.1735 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1063304.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0009000000-d2b173d3e0403c47e322 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 324.1212 C17H16N4O3+ 2 324.1217 -1.42 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 324.1212 17910 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA045701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA045701AD6CPH.txt new file mode 100644 index 00000000000..14b86136ed0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA045701AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA045701AD6CPH +RECORD_TITLE: Lincomycin; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lincomycin +CH$NAME: (2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H34N2O6S +CH$EXACT_MASS: 406.213757808 +CH$SMILES: CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O +CH$IUPAC: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 +CH$LINK: CAS 154-21-2 +CH$LINK: CHEBI 6472 +CH$LINK: KEGG D00223 +CH$LINK: PUBCHEM CID:3000540 +CH$LINK: INCHIKEY OJMMVQQUTAEWLP-KIDUDLJLSA-N +CH$LINK: CHEMSPIDER 2272112 +CH$LINK: COMPTOX DTXSID3023215 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.717 min +MS$FOCUSED_ION: BASE_PEAK 157.0358 +MS$FOCUSED_ION: PRECURSOR_M/Z 407.221 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3053733.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0000900000-d5dcd0d81994c2fee9ed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 126.128 C8H16N+ 2 126.1277 1.82 + 407.2217 C18H35N2O6S+ 1 407.221 1.59 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 126.128 1785.8 7 + 407.2217 242061.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA045703B085PH.txt b/UFZ/MSBNK-UFZ-WANA045703B085PH.txt new file mode 100644 index 00000000000..17782bdc76f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA045703B085PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA045703B085PH +RECORD_TITLE: Lincomycin; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lincomycin +CH$NAME: (2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H34N2O6S +CH$EXACT_MASS: 406.213757808 +CH$SMILES: CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O +CH$IUPAC: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 +CH$LINK: CAS 154-21-2 +CH$LINK: CHEBI 6472 +CH$LINK: KEGG D00223 +CH$LINK: PUBCHEM CID:3000540 +CH$LINK: INCHIKEY OJMMVQQUTAEWLP-KIDUDLJLSA-N +CH$LINK: CHEMSPIDER 2272112 +CH$LINK: COMPTOX DTXSID3023215 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.717 min +MS$FOCUSED_ION: BASE_PEAK 157.0358 +MS$FOCUSED_ION: PRECURSOR_M/Z 407.221 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3053733.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0300900000-4e3b0f773931360bc2f7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 126.1282 C2H22O3S+ 2 126.1284 -1.78 + 317.2072 C15H29N2O5+ 1 317.2071 0.23 + 359.2184 C17H31N2O6+ 1 359.2177 2.07 + 389.212 C18H33N2O5S+ 1 389.2105 4 + 407.2217 C18H35N2O6S+ 1 407.221 1.52 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 126.1282 129234.8 383 + 317.2072 2962.1 8 + 359.2184 20411 60 + 389.212 5165.8 15 + 407.2217 337025.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA045705070APH.txt b/UFZ/MSBNK-UFZ-WANA045705070APH.txt new file mode 100644 index 00000000000..11cc0eb6c13 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA045705070APH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA045705070APH +RECORD_TITLE: Lincomycin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lincomycin +CH$NAME: (2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H34N2O6S +CH$EXACT_MASS: 406.213757808 +CH$SMILES: CCC[C@@H]1C[C@H](N(C)C1)C(=O)N[C@H]([C@@H](C)O)[C@H]1O[C@H](SC)[C@H](O)[C@@H](O)[C@H]1O +CH$IUPAC: InChI=1S/C18H34N2O6S/c1-5-6-10-7-11(20(3)8-10)17(25)19-12(9(2)21)16-14(23)13(22)15(24)18(26-16)27-4/h9-16,18,21-24H,5-8H2,1-4H3,(H,19,25)/t9-,10-,11+,12-,13+,14-,15-,16-,18-/m1/s1 +CH$LINK: CAS 154-21-2 +CH$LINK: CHEBI 6472 +CH$LINK: KEGG D00223 +CH$LINK: PUBCHEM CID:3000540 +CH$LINK: INCHIKEY OJMMVQQUTAEWLP-KIDUDLJLSA-N +CH$LINK: CHEMSPIDER 2272112 +CH$LINK: COMPTOX DTXSID3023215 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.717 min +MS$FOCUSED_ION: BASE_PEAK 157.0358 +MS$FOCUSED_ION: PRECURSOR_M/Z 407.221 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3053733.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0900100000-00e190f23774501703e5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 126.128 C8H16N+ 2 126.1277 2.49 + 172.1336 C3H24O5S+ 2 172.1339 -1.44 + 216.0871 C9H14NO5+ 1 216.0866 1.87 + 234.0975 C9H16NO6+ 1 234.0972 1.33 + 264.0902 C10H18NO5S+ 2 264.09 0.72 + 287.1963 C14H27N2O4+ 1 287.1965 -0.67 + 299.1968 C15H27N2O4+ 1 299.1965 0.82 + 317.2076 C15H29N2O5+ 1 317.2071 1.67 + 341.2082 C17H29N2O5+ 1 341.2071 3.17 + 359.2181 C17H31N2O6+ 1 359.2177 1.22 + 360.2217 C18H34NO4S+ 1 360.2203 3.88 + 389.2107 C18H33N2O5S+ 1 389.2105 0.47 + 407.2214 C18H35N2O6S+ 1 407.221 0.84 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 126.128 1185185 999 + 172.1336 9707.5 8 + 216.0871 2523.3 2 + 234.0975 2140.7 1 + 264.0902 1839.8 1 + 287.1963 1635.6 1 + 299.1968 6091 5 + 317.2076 14696.6 12 + 341.2082 2397.6 2 + 359.2181 89321.2 75 + 360.2217 8298.4 6 + 389.2107 12310.6 10 + 407.2214 144920.6 122 +// diff --git a/UFZ/MSBNK-UFZ-WANA046301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA046301AD6CPH.txt new file mode 100644 index 00000000000..0eac6d28f1f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA046301AD6CPH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA046301AD6CPH +RECORD_TITLE: ISO E Super; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: ISO E Super +CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone +CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H26O +CH$EXACT_MASS: 234.198365452 +CH$SMILES: CC1CC2=C(CC1(C)C(C)=O)C(C)(C)CCC2 +CH$IUPAC: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3 +CH$LINK: CAS 68155-67-9 +CH$LINK: PUBCHEM CID:108242 +CH$LINK: INCHIKEY FVUGZKDGWGKCFE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 97308 +CH$LINK: COMPTOX DTXSID7031290 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.863 min +MS$FOCUSED_ION: BASE_PEAK 116.986 +MS$FOCUSED_ION: PRECURSOR_M/Z 235.2056 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 277059.66 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0090000000-0dd1d6aeb6b3ef081c08 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 217.1953 C16H25+ 1 217.1951 1.22 + 235.2058 C16H27O+ 1 235.2056 0.86 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 217.1953 2489.3 56 + 235.2058 43964.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA046303B085PH.txt b/UFZ/MSBNK-UFZ-WANA046303B085PH.txt new file mode 100644 index 00000000000..1ac56ecf731 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA046303B085PH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA046303B085PH +RECORD_TITLE: ISO E Super; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: ISO E Super +CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone +CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H26O +CH$EXACT_MASS: 234.198365452 +CH$SMILES: CC1CC2=C(CC1(C)C(C)=O)C(C)(C)CCC2 +CH$IUPAC: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3 +CH$LINK: CAS 68155-67-9 +CH$LINK: PUBCHEM CID:108242 +CH$LINK: INCHIKEY FVUGZKDGWGKCFE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 97308 +CH$LINK: COMPTOX DTXSID7031290 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.863 min +MS$FOCUSED_ION: BASE_PEAK 116.986 +MS$FOCUSED_ION: PRECURSOR_M/Z 235.2056 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 277059.66 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0090000000-6b0d11b19bd514efa4e1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 177.1643 C13H21+ 1 177.1638 2.93 + 217.1955 C16H25+ 1 217.1951 1.99 + 235.2059 C16H27O+ 1 235.2056 1.12 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 177.1643 1006 8 + 217.1955 10512.5 92 + 235.2059 113330.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA046305070APH.txt b/UFZ/MSBNK-UFZ-WANA046305070APH.txt new file mode 100644 index 00000000000..dd91f8ad27f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA046305070APH.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-UFZ-WANA046305070APH +RECORD_TITLE: ISO E Super; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: ISO E Super +CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone +CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H26O +CH$EXACT_MASS: 234.198365452 +CH$SMILES: CC1CC2=C(CC1(C)C(C)=O)C(C)(C)CCC2 +CH$IUPAC: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3 +CH$LINK: CAS 68155-67-9 +CH$LINK: PUBCHEM CID:108242 +CH$LINK: INCHIKEY FVUGZKDGWGKCFE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 97308 +CH$LINK: COMPTOX DTXSID7031290 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.863 min +MS$FOCUSED_ION: BASE_PEAK 116.986 +MS$FOCUSED_ION: PRECURSOR_M/Z 235.2056 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 277059.66 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0290000000-3c8025d0c37659a86d85 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.07 C6H9+ 1 81.0699 1.55 + 95.0857 C7H11+ 1 95.0855 2.13 + 109.1014 C8H13+ 1 109.1012 1.82 + 119.0856 C9H11+ 1 119.0855 0.98 + 121.1015 C9H13+ 1 121.1012 2.93 + 123.117 C9H15+ 1 123.1168 1.59 + 133.1015 C10H13+ 1 133.1012 2.77 + 135.1173 C10H15+ 1 135.1168 3.63 + 139.1117 C9H15O+ 1 139.1117 -0.62 + 147.1169 C11H15+ 1 147.1168 0.79 + 153.1274 C10H17O+ 1 153.1274 0.35 + 161.1327 C12H17+ 1 161.1325 1.58 + 175.1484 C13H19+ 1 175.1481 1.56 + 177.164 C13H21+ 1 177.1638 1.38 + 191.1796 C14H23+ 1 191.1794 0.74 + 217.1953 C16H25+ 1 217.1951 1.01 + 235.2058 C16H27O+ 1 235.2056 0.86 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 81.07 2760.7 15 + 95.0857 8517 48 + 109.1014 4893.2 27 + 119.0856 5632.6 31 + 121.1015 3156.1 17 + 123.117 2642.2 14 + 133.1015 2872.5 16 + 135.1173 2044.7 11 + 139.1117 1884.1 10 + 147.1169 4049.7 22 + 153.1274 1967.5 11 + 161.1327 3949 22 + 175.1484 9752.9 55 + 177.164 9118.6 51 + 191.1796 9806.1 55 + 217.1953 52153.7 295 + 235.2058 176438.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA046311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA046311C9CFPH.txt new file mode 100644 index 00000000000..bf4b42ecdb7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA046311C9CFPH.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-UFZ-WANA046311C9CFPH +RECORD_TITLE: ISO E Super; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: ISO E Super +CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone +CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H26O +CH$EXACT_MASS: 234.198365452 +CH$SMILES: CC1CC2=C(CC1(C)C(C)=O)C(C)(C)CCC2 +CH$IUPAC: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3 +CH$LINK: CAS 68155-67-9 +CH$LINK: PUBCHEM CID:108242 +CH$LINK: INCHIKEY FVUGZKDGWGKCFE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 97308 +CH$LINK: COMPTOX DTXSID7031290 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.900 min +MS$FOCUSED_ION: BASE_PEAK 116.986 +MS$FOCUSED_ION: PRECURSOR_M/Z 235.2056 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1069945.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kr-2890000000-d1dfdd1e57f7bf4d8db5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -1.94 + 59.049 C3H7O+ 1 59.0491 -2.34 + 69.0698 C5H9+ 1 69.0699 -0.96 + 81.07 C6H9+ 1 81.0699 1.8 + 83.0857 C6H11+ 1 83.0855 2.52 + 93.0696 C7H9+ 1 93.0699 -3.18 + 95.0856 C7H11+ 1 95.0855 1.19 + 97.1014 C7H13+ 1 97.1012 2.16 + 105.0698 C8H9+ 1 105.0699 -0.43 + 107.0856 C8H11+ 1 107.0855 1.14 + 109.1014 C8H13+ 1 109.1012 1.6 + 119.0857 C9H11+ 1 119.0855 1.85 + 121.1014 C9H13+ 1 121.1012 1.81 + 123.1169 C9H15+ 1 123.1168 0.72 + 133.1013 C10H13+ 1 133.1012 1.17 + 135.117 C10H15+ 1 135.1168 0.93 + 137.1326 C10H17+ 1 137.1325 1.02 + 139.1118 C9H15O+ 1 139.1117 0.06 + 147.1171 C11H15+ 1 147.1168 1.73 + 149.1329 C11H17+ 1 149.1325 2.52 + 153.1276 C10H17O+ 1 153.1274 1.59 + 161.1327 C12H17+ 1 161.1325 1.3 + 163.1477 C12H19+ 1 163.1481 -2.38 + 165.1277 C11H17O+ 1 165.1274 1.58 + 175.1483 C13H19+ 1 175.1481 1.12 + 177.164 C13H21+ 1 177.1638 1.12 + 189.1636 C14H21+ 1 189.1638 -0.94 + 191.1796 C14H23+ 1 191.1794 0.77 + 193.1952 C14H25+ 1 193.1951 0.63 + 217.1953 C16H25+ 1 217.1951 0.87 + 235.2058 C16H27O+ 1 235.2056 0.79 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 55.0541 1378.6 14 + 59.049 7425.3 76 + 69.0698 2515.7 25 + 81.07 4978.4 51 + 83.0857 1887.4 19 + 93.0696 917.2 9 + 95.0856 19427.2 199 + 97.1014 2722.6 28 + 105.0698 1758.7 18 + 107.0856 5457.1 56 + 109.1014 14940.6 153 + 119.0857 6952.2 71 + 121.1014 7913.5 81 + 123.1169 5689.5 58 + 133.1013 7877.7 81 + 135.117 7412.7 76 + 137.1326 1650.9 16 + 139.1118 5213 53 + 147.1171 8112.6 83 + 149.1329 2110.7 21 + 153.1276 4747.9 48 + 161.1327 7139.5 73 + 163.1477 2916.1 30 + 165.1277 5251.5 54 + 175.1483 13543.5 139 + 177.164 18421.1 189 + 189.1636 2027.8 20 + 191.1796 15961.9 164 + 193.1952 3009.5 30 + 217.1953 51264.7 527 + 235.2058 97071.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA046313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA046313D9F1PH.txt new file mode 100644 index 00000000000..2958e4e8d0b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA046313D9F1PH.txt @@ -0,0 +1,125 @@ +ACCESSION: MSBNK-UFZ-WANA046313D9F1PH +RECORD_TITLE: ISO E Super; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: ISO E Super +CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone +CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H26O +CH$EXACT_MASS: 234.198365452 +CH$SMILES: CC1CC2=C(CC1(C)C(C)=O)C(C)(C)CCC2 +CH$IUPAC: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3 +CH$LINK: CAS 68155-67-9 +CH$LINK: PUBCHEM CID:108242 +CH$LINK: INCHIKEY FVUGZKDGWGKCFE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 97308 +CH$LINK: COMPTOX DTXSID7031290 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.900 min +MS$FOCUSED_ION: BASE_PEAK 116.986 +MS$FOCUSED_ION: PRECURSOR_M/Z 235.2056 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1069945.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-069a-3920000000-c5044c76abc1dc89d033 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -2.77 + 57.0697 C4H9+ 1 57.0699 -2.98 + 59.049 C3H7O+ 1 59.0491 -2.21 + 67.0542 C5H7+ 1 67.0542 -0.2 + 69.0699 C5H9+ 1 69.0699 -0.08 + 81.0699 C6H9+ 1 81.0699 0.86 + 83.0855 C6H11+ 1 83.0855 0.04 + 85.0649 C5H9O+ 1 85.0648 1.78 + 93.07 C7H9+ 1 93.0699 1.49 + 95.0857 C7H11+ 1 95.0855 1.43 + 97.1013 C7H13+ 1 97.1012 1.53 + 99.0808 C6H11O+ 1 99.0804 3.41 + 105.0699 C8H9+ 1 105.0699 0.66 + 107.0857 C8H11+ 1 107.0855 1.28 + 109.1013 C8H13+ 1 109.1012 1.32 + 111.0805 C7H11O+ 1 111.0804 0.28 + 113.0961 C7H13O+ 1 113.0961 0.13 + 119.0857 C9H11+ 1 119.0855 1.08 + 121.1013 C9H13+ 1 121.1012 1.31 + 123.0806 C8H11O+ 1 123.0804 0.98 + 123.117 C9H15+ 1 123.1168 1.34 + 133.1013 C10H13+ 1 133.1012 0.94 + 135.117 C10H15+ 1 135.1168 1.49 + 137.1326 C10H17+ 1 137.1325 0.79 + 139.1119 C9H15O+ 1 139.1117 1.05 + 147.117 C11H15+ 1 147.1168 1.32 + 149.1326 C11H17+ 1 149.1325 0.88 + 153.1276 C10H17O+ 1 153.1274 1.39 + 161.1327 C12H17+ 1 161.1325 1.11 + 163.1482 C12H19+ 1 163.1481 0.62 + 165.1276 C11H17O+ 1 165.1274 1.02 + 175.1483 C13H19+ 1 175.1481 0.86 + 177.164 C13H21+ 1 177.1638 1.2 + 179.1431 C12H19O+ 1 179.143 0.4 + 189.1637 C14H21+ 1 189.1638 -0.62 + 191.1796 C14H23+ 1 191.1794 0.93 + 193.1587 C13H21O+ 1 193.1587 0.04 + 193.1955 C14H25+ 1 193.1951 2.21 + 217.1952 C16H25+ 1 217.1951 0.73 + 235.2058 C16H27O+ 1 235.2056 0.72 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 55.0541 5862.2 124 + 57.0697 1927.8 41 + 59.049 17479.7 372 + 67.0542 3020.2 64 + 69.0699 6114.9 130 + 81.0699 16381.7 349 + 83.0855 5902.7 125 + 85.0649 3200.6 68 + 93.07 4582.6 97 + 95.0857 46856.4 999 + 97.1013 8617.1 183 + 99.0808 3042.1 64 + 105.0699 5163.3 110 + 107.0857 18523.2 394 + 109.1013 34694.2 739 + 111.0805 1483.6 31 + 113.0961 1348.8 28 + 119.0857 18417.2 392 + 121.1013 24533.7 523 + 123.0806 1773.4 37 + 123.117 15162.9 323 + 133.1013 18321.1 390 + 135.117 17530.1 373 + 137.1326 4171.8 88 + 139.1119 8486.2 180 + 147.117 17079.2 364 + 149.1326 5803 123 + 153.1276 7563.5 161 + 161.1327 17889.4 381 + 163.1482 5336.9 113 + 165.1276 12527.6 267 + 175.1483 19562.3 417 + 177.164 26291.6 560 + 179.1431 2696.7 57 + 189.1637 3062.8 65 + 191.1796 20789.8 443 + 193.1587 2727.9 58 + 193.1955 4546.7 96 + 217.1952 43319 923 + 235.2058 44997.3 959 +// diff --git a/UFZ/MSBNK-UFZ-WANA0463155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0463155BE0PH.txt new file mode 100644 index 00000000000..b3e7e7cf1c1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0463155BE0PH.txt @@ -0,0 +1,127 @@ +ACCESSION: MSBNK-UFZ-WANA0463155BE0PH +RECORD_TITLE: ISO E Super; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: ISO E Super +CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone +CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H26O +CH$EXACT_MASS: 234.198365452 +CH$SMILES: CC1CC2=C(CC1(C)C(C)=O)C(C)(C)CCC2 +CH$IUPAC: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3 +CH$LINK: CAS 68155-67-9 +CH$LINK: PUBCHEM CID:108242 +CH$LINK: INCHIKEY FVUGZKDGWGKCFE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 97308 +CH$LINK: COMPTOX DTXSID7031290 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.900 min +MS$FOCUSED_ION: BASE_PEAK 116.986 +MS$FOCUSED_ION: PRECURSOR_M/Z 235.2056 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1069945.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4j-4900000000-cc1fbf7e53973819873f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -2.98 + 57.0698 C4H9+ 1 57.0699 -1.71 + 59.049 C3H7O+ 1 59.0491 -1.95 + 67.0542 C5H7+ 1 67.0542 0.03 + 69.0698 C5H9+ 1 69.0699 -0.41 + 81.07 C6H9+ 1 81.0699 1.14 + 83.0857 C6H11+ 1 83.0855 1.51 + 85.0649 C5H9O+ 1 85.0648 0.97 + 93.07 C7H9+ 1 93.0699 1.08 + 95.0857 C7H11+ 1 95.0855 1.43 + 97.1013 C7H13+ 1 97.1012 1.21 + 99.0805 C6H11O+ 1 99.0804 0.1 + 105.07 C8H9+ 1 105.0699 1.46 + 107.0857 C8H11+ 1 107.0855 1.28 + 109.1013 C8H13+ 1 109.1012 1.18 + 111.0809 C7H11O+ 1 111.0804 3.85 + 113.096 C7H13O+ 1 113.0961 -0.54 + 119.0857 C9H11+ 1 119.0855 1.14 + 121.1013 C9H13+ 1 121.1012 1.31 + 123.0803 C8H11O+ 1 123.0804 -0.76 + 123.117 C9H15+ 1 123.1168 1.03 + 133.1013 C10H13+ 1 133.1012 0.94 + 135.117 C10H15+ 1 135.1168 1.04 + 137.1327 C10H17+ 1 137.1325 1.91 + 139.112 C9H15O+ 1 139.1117 2.04 + 147.117 C11H15+ 1 147.1168 1.21 + 149.1326 C11H17+ 1 149.1325 0.78 + 151.1483 C11H19+ 1 151.1481 1.47 + 153.1277 C10H17O+ 1 153.1274 1.89 + 161.1326 C12H17+ 1 161.1325 1.01 + 163.1485 C12H19+ 1 163.1481 2.58 + 165.1276 C11H17O+ 1 165.1274 1.12 + 175.1483 C13H19+ 1 175.1481 0.86 + 177.164 C13H21+ 1 177.1638 1.12 + 179.1427 C12H19O+ 1 179.143 -1.73 + 189.1646 C14H21+ 1 189.1638 4.38 + 191.1797 C14H23+ 1 191.1794 1.33 + 193.1584 C13H21O+ 1 193.1587 -1.3 + 193.1951 C14H25+ 1 193.1951 0.23 + 217.1953 C16H25+ 1 217.1951 1.23 + 235.2058 C16H27O+ 1 235.2056 0.72 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 55.0541 6807.1 133 + 57.0698 3602.6 70 + 59.049 26165.9 513 + 67.0542 4042.4 79 + 69.0698 13667.8 268 + 81.07 17307.4 339 + 83.0857 8802.6 172 + 85.0649 4954.4 97 + 93.07 6853.3 134 + 95.0857 50873.3 999 + 97.1013 7129.4 140 + 99.0805 4130.6 81 + 105.07 6394.8 125 + 107.0857 26068.2 511 + 109.1013 35578 698 + 111.0809 1952.7 38 + 113.096 1320.9 25 + 119.0857 20457.1 401 + 121.1013 26333.3 517 + 123.0803 1998.3 39 + 123.117 15866.1 311 + 133.1013 20272.2 398 + 135.117 17470.4 343 + 137.1327 4433.9 87 + 139.112 3501 68 + 147.117 17488.8 343 + 149.1326 4755.5 93 + 151.1483 1210.2 23 + 153.1277 4285.6 84 + 161.1326 13593.1 266 + 163.1485 3624 71 + 165.1276 7278.7 142 + 175.1483 12271.8 240 + 177.164 16813.3 330 + 179.1427 1356.5 26 + 189.1646 1771.6 34 + 191.1797 8829.7 173 + 193.1584 1976.3 38 + 193.1951 3297.6 64 + 217.1953 15911.9 312 + 235.2058 10308.1 202 +// diff --git a/UFZ/MSBNK-UFZ-WANA0463213166PH.txt b/UFZ/MSBNK-UFZ-WANA0463213166PH.txt new file mode 100644 index 00000000000..36c9b09ba97 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0463213166PH.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-UFZ-WANA0463213166PH +RECORD_TITLE: ISO E Super; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: ISO E Super +CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone +CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H26O +CH$EXACT_MASS: 234.198365452 +CH$SMILES: CC1CC2=C(CC1(C)C(C)=O)C(C)(C)CCC2 +CH$IUPAC: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3 +CH$LINK: CAS 68155-67-9 +CH$LINK: PUBCHEM CID:108242 +CH$LINK: INCHIKEY FVUGZKDGWGKCFE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 97308 +CH$LINK: COMPTOX DTXSID7031290 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.849 min +MS$FOCUSED_ION: BASE_PEAK 116.9859 +MS$FOCUSED_ION: PRECURSOR_M/Z 235.2056 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 382039.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0aos-7900000000-bc6493167bfa93ee5e92 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0492 C3H7O+ 1 59.0491 0.16 + 69.0699 C5H9+ 1 69.0699 -0.19 + 81.07 C6H9+ 1 81.0699 1.47 + 93.0701 C7H9+ 1 93.0699 2.13 + 95.0855 C7H11+ 1 95.0855 0.22 + 107.0855 C8H11+ 1 107.0855 -0.65 + 109.1012 C8H13+ 1 109.1012 0.61 + 119.0851 C9H11+ 1 119.0855 -3.47 + 121.1013 C9H13+ 1 121.1012 1.25 + 123.1166 C9H15+ 1 123.1168 -1.5 + 133.1014 C10H13+ 1 133.1012 1.88 + 135.117 C10H15+ 1 135.1168 0.96 + 147.1166 C11H15+ 1 147.1168 -1.67 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 59.0492 1994.7 310 + 69.0699 2222.2 346 + 81.07 1521.6 236 + 93.0701 1485.9 231 + 95.0855 6414.2 999 + 107.0855 2671.4 416 + 109.1012 3418.2 532 + 119.0851 1923.9 299 + 121.1013 3874.8 603 + 123.1166 1442.7 224 + 133.1014 1289.7 200 + 135.117 1235.5 192 + 147.1166 1614.9 251 +// diff --git a/UFZ/MSBNK-UFZ-WANA0463237762PH.txt b/UFZ/MSBNK-UFZ-WANA0463237762PH.txt new file mode 100644 index 00000000000..2ab04bce047 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0463237762PH.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-UFZ-WANA0463237762PH +RECORD_TITLE: ISO E Super; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: ISO E Super +CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone +CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H26O +CH$EXACT_MASS: 234.198365452 +CH$SMILES: CC1CC2=C(CC1(C)C(C)=O)C(C)(C)CCC2 +CH$IUPAC: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3 +CH$LINK: CAS 68155-67-9 +CH$LINK: PUBCHEM CID:108242 +CH$LINK: INCHIKEY FVUGZKDGWGKCFE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 97308 +CH$LINK: COMPTOX DTXSID7031290 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.849 min +MS$FOCUSED_ION: BASE_PEAK 116.9859 +MS$FOCUSED_ION: PRECURSOR_M/Z 235.2056 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 382039.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4j-9600000000-d3fb42e4ad51a65059e9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -3.41 + 57.0697 C4H9+ 1 57.0699 -2.26 + 59.049 C3H7O+ 1 59.0491 -2.56 + 67.0542 C5H7+ 1 67.0542 0.26 + 69.0698 C5H9+ 1 69.0699 -1.08 + 81.07 C6H9+ 1 81.0699 1.1 + 83.0854 C6H11+ 1 83.0855 -1.85 + 85.0649 C5H9O+ 1 85.0648 1.71 + 91.0545 C7H7+ 1 91.0542 2.87 + 93.07 C7H9+ 1 93.0699 1.48 + 95.0856 C7H11+ 1 95.0855 1.03 + 99.0804 C6H11O+ 1 99.0804 -0.12 + 105.0699 C8H9+ 1 105.0699 0.21 + 107.0856 C8H11+ 1 107.0855 0.7 + 109.1012 C8H13+ 1 109.1012 0.05 + 119.0855 C9H11+ 1 119.0855 -0.14 + 121.1013 C9H13+ 1 121.1012 1 + 123.1169 C9H15+ 1 123.1168 0.73 + 133.1013 C10H13+ 1 133.1012 0.73 + 135.117 C10H15+ 1 135.1168 1.07 + 147.1169 C11H15+ 1 147.1168 0.61 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 55.054 3879 302 + 57.0697 2589.1 202 + 59.049 5592.7 436 + 67.0542 2702.2 210 + 69.0698 5875.8 458 + 81.07 4938.1 385 + 83.0854 1208.5 94 + 85.0649 2452.8 191 + 91.0545 1749.5 136 + 93.07 4208.8 328 + 95.0856 12796.6 999 + 99.0804 1289.5 100 + 105.0699 2885.6 225 + 107.0856 5988.3 467 + 109.1012 7009.8 547 + 119.0855 4944.8 386 + 121.1013 5814.4 453 + 123.1169 2246.5 175 + 133.1013 3405 265 + 135.117 2224.1 173 + 147.1169 2621.9 204 +// diff --git a/UFZ/MSBNK-UFZ-WANA046325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA046325AF82PH.txt new file mode 100644 index 00000000000..1fe160710c5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA046325AF82PH.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-UFZ-WANA046325AF82PH +RECORD_TITLE: ISO E Super; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: ISO E Super +CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone +CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H26O +CH$EXACT_MASS: 234.198365452 +CH$SMILES: CC1CC2=C(CC1(C)C(C)=O)C(C)(C)CCC2 +CH$IUPAC: InChI=1S/C16H26O/c1-11-9-13-7-6-8-15(3,4)14(13)10-16(11,5)12(2)17/h11H,6-10H2,1-5H3 +CH$LINK: CAS 68155-67-9 +CH$LINK: PUBCHEM CID:108242 +CH$LINK: INCHIKEY FVUGZKDGWGKCFE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 97308 +CH$LINK: COMPTOX DTXSID7031290 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.849 min +MS$FOCUSED_ION: BASE_PEAK 116.9859 +MS$FOCUSED_ION: PRECURSOR_M/Z 235.2056 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 382039.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0aor-9600000000-c26f5d92d94a06875848 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -3.48 + 57.0697 C4H9+ 1 57.0699 -3.73 + 59.0489 C3H7O+ 1 59.0491 -3.27 + 67.0541 C5H7+ 1 67.0542 -2.47 + 69.0698 C5H9+ 1 69.0699 -1.41 + 81.0699 C6H9+ 1 81.0699 0.34 + 83.0854 C6H11+ 1 83.0855 -1.57 + 85.0649 C5H9O+ 1 85.0648 1.09 + 91.0543 C7H7+ 1 91.0542 0.94 + 93.0699 C7H9+ 1 93.0699 0.33 + 95.0856 C7H11+ 1 95.0855 0.54 + 99.0807 C6H11O+ 1 99.0804 2.73 + 105.0699 C8H9+ 1 105.0699 0.57 + 107.0855 C8H11+ 1 107.0855 -0.16 + 109.1011 C8H13+ 1 109.1012 -0.44 + 119.0856 C9H11+ 1 119.0855 0.44 + 121.1012 C9H13+ 1 121.1012 0.37 + 123.1168 C9H15+ 1 123.1168 -0.32 + 133.1012 C10H13+ 1 133.1012 0.04 + 135.117 C10H15+ 1 135.1168 1.29 + 147.1169 C11H15+ 1 147.1168 0.71 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 55.054 8323 376 + 57.0697 4790.7 216 + 59.0489 14952 676 + 67.0541 7990.4 361 + 69.0698 12235.7 553 + 81.0699 12761.3 577 + 83.0854 1388.1 62 + 85.0649 3551.6 160 + 91.0543 4037.1 182 + 93.0699 8524.7 385 + 95.0856 22081.1 999 + 99.0807 1290.3 58 + 105.0699 8573.1 387 + 107.0855 13005.5 588 + 109.1011 10877.6 492 + 119.0856 11538.5 522 + 121.1012 8156.5 369 + 123.1168 3143.6 142 + 133.1012 9346.5 422 + 135.117 2825.5 127 + 147.1169 3639.3 164 +// diff --git a/UFZ/MSBNK-UFZ-WANA046511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA046511C9CFPH.txt new file mode 100644 index 00000000000..046fea1970c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA046511C9CFPH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA046511C9CFPH +RECORD_TITLE: Quinoxyfen; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinoxyfen +CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H8Cl2FNO +CH$EXACT_MASS: 306.996697456 +CH$SMILES: FC1=CC=C(OC2=C3C(Cl)=CC(Cl)=CC3=NC=C2)C=C1 +CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H +CH$LINK: CAS 124495-18-7 +CH$LINK: CHEBI 82040 +CH$LINK: KEGG C18892 +CH$LINK: PUBCHEM CID:3391107 +CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2635909 +CH$LINK: COMPTOX DTXSID2034881 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.461 min +MS$FOCUSED_ION: BASE_PEAK 308.0045 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.004 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12103291 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0009000000-67ff3e66442637538c1c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 196.9791 C9H5Cl2N+ 2 196.9794 -1.14 + 213.9816 C9H6Cl2NO+ 1 213.9821 -2.17 + 244.0322 C14H8ClFN+ 1 244.0324 -0.65 + 245.0401 C14H9ClFN+ 1 245.0402 -0.45 + 272.0268 C15H8ClFNO+ 1 272.0273 -1.78 + 280.0077 C14H9Cl2FN+ 1 280.0091 -4.96 + 308.0034 C15H9Cl2FNO+ 1 308.004 -1.71 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 196.9791 32311.6 15 + 213.9816 7957.2 3 + 244.0322 2658.4 1 + 245.0401 6440.9 3 + 272.0268 49227.6 23 + 280.0077 8624.1 4 + 308.0034 2058445.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA046513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA046513D9F1PH.txt new file mode 100644 index 00000000000..2d1d77adf46 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA046513D9F1PH.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-UFZ-WANA046513D9F1PH +RECORD_TITLE: Quinoxyfen; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinoxyfen +CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H8Cl2FNO +CH$EXACT_MASS: 306.996697456 +CH$SMILES: FC1=CC=C(OC2=C3C(Cl)=CC(Cl)=CC3=NC=C2)C=C1 +CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H +CH$LINK: CAS 124495-18-7 +CH$LINK: CHEBI 82040 +CH$LINK: KEGG C18892 +CH$LINK: PUBCHEM CID:3391107 +CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2635909 +CH$LINK: COMPTOX DTXSID2034881 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.461 min +MS$FOCUSED_ION: BASE_PEAK 308.0045 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.004 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12103291 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0129000000-a9a6639ae4d293c626dc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 111.024 C6H4FO+ 1 111.0241 -1.04 + 150.0104 C8H5ClN+ 2 150.0105 -0.8 + 168.0213 C8H7ClNO+ 1 168.0211 1.32 + 178.005 C9H5ClNO+ 1 178.0054 -2.56 + 195.9721 C9H4Cl2N+ 2 195.9715 2.82 + 196.9792 C9H5Cl2N+ 2 196.9794 -0.98 + 212.9739 C9H5Cl2NO+ 1 212.9743 -1.55 + 213.9819 C9H6Cl2NO+ 1 213.9821 -1.03 + 217.0208 C13H7ClF+ 1 217.0215 -3.36 + 225.0346 C14H8ClN+ 2 225.034 2.57 + 237.0585 C15H8FNO+ 1 237.0584 0.25 + 244.032 C14H8ClFN+ 1 244.0324 -1.4 + 245.04 C14H9ClFN+ 1 245.0402 -0.83 + 253.0284 C15H8ClNO+ 1 253.0289 -1.89 + 254.0362 C15H9ClNO+ 1 254.0367 -2.17 + 260.0027 C14H8Cl2N+ 2 260.0028 -0.45 + 272.027 C15H8ClFNO+ 1 272.0273 -1.22 + 280.009 C14H9Cl2FN+ 1 280.0091 -0.38 + 287.997 C15H8Cl2NO+ 1 287.9977 -2.66 + 308.0035 C15H9Cl2FNO+ 1 308.004 -1.52 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 111.024 1110.3 1 + 150.0104 13133.3 14 + 168.0213 2545.3 2 + 178.005 2168.5 2 + 195.9721 1214.6 1 + 196.9792 171193.5 185 + 212.9739 1298.2 1 + 213.9819 58473.8 63 + 217.0208 1342.8 1 + 225.0346 1120.2 1 + 237.0585 3960.8 4 + 244.032 19415.3 21 + 245.04 30336.5 32 + 253.0284 1424.8 1 + 254.0362 3119.1 3 + 260.0027 1308.9 1 + 272.027 125663.8 136 + 280.009 20520.6 22 + 287.997 8217.5 8 + 308.0035 919657.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0465155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0465155BE0PH.txt new file mode 100644 index 00000000000..e78a741c895 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0465155BE0PH.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-UFZ-WANA0465155BE0PH +RECORD_TITLE: Quinoxyfen; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinoxyfen +CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H8Cl2FNO +CH$EXACT_MASS: 306.996697456 +CH$SMILES: FC1=CC=C(OC2=C3C(Cl)=CC(Cl)=CC3=NC=C2)C=C1 +CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H +CH$LINK: CAS 124495-18-7 +CH$LINK: CHEBI 82040 +CH$LINK: KEGG C18892 +CH$LINK: PUBCHEM CID:3391107 +CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2635909 +CH$LINK: COMPTOX DTXSID2034881 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.461 min +MS$FOCUSED_ION: BASE_PEAK 308.0045 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.004 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12103291 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052b-0897000000-71b2612ea42d45575755 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 111.0242 C6H4FO+ 2 111.0241 1.09 + 150.0105 C8H5ClN+ 2 150.0105 0.11 + 162.0105 C9H5ClN+ 2 162.0105 0.11 + 168.021 C8H7ClNO+ 1 168.0211 -0.58 + 178.0055 C9H5ClNO+ 1 178.0054 0.35 + 183.9716 C8H4Cl2N+ 2 183.9715 0.54 + 195.9717 C9H4Cl2N+ 2 195.9715 0.79 + 196.9794 C9H5Cl2N+ 2 196.9794 0.1 + 209.0638 C14H8FN+ 1 209.0635 1.37 + 210.0713 C14H9FN+ 1 210.0714 -0.37 + 212.9741 C9H5Cl2NO+ 1 212.9743 -0.91 + 213.9821 C9H6Cl2NO+ 1 213.9821 -0.11 + 217.0217 C13H7ClF+ 1 217.0215 1.07 + 219.0244 C12H7ClFN+ 2 219.0246 -0.79 + 225.0338 C14H8ClN+ 1 225.034 -0.96 + 232.991 C13H7Cl2+ 1 232.9919 -4.2 + 237.0584 C15H8FNO+ 1 237.0584 -0.33 + 238.0669 C15H9FNO+ 1 238.0663 2.56 + 244.0322 C14H8ClFN+ 1 244.0324 -0.65 + 245.0401 C14H9ClFN+ 1 245.0402 -0.27 + 253.0293 C15H8ClNO+ 1 253.0289 1.55 + 254.0367 C15H9ClNO+ 1 254.0367 -0.25 + 260.0017 C14H8Cl2N+ 1 260.0028 -4.44 + 272.0272 C15H8ClFNO+ 1 272.0273 -0.32 + 273.0356 C15H9ClFNO+ 1 273.0351 1.87 + 280.009 C14H9Cl2FN+ 1 280.0091 -0.28 + 287.9971 C15H8Cl2NO+ 1 287.9977 -2.13 + 308.0038 C15H9Cl2FNO+ 1 308.004 -0.62 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 111.0242 1802.3 4 + 150.0105 31292.3 83 + 162.0105 8837.1 23 + 168.021 5797.7 15 + 178.0055 5473.2 14 + 183.9716 5976.5 15 + 195.9717 3323 8 + 196.9794 369940.8 989 + 209.0638 5249.1 14 + 210.0713 3498.2 9 + 212.9741 6598.2 17 + 213.9821 142911.2 382 + 217.0217 3086.4 8 + 219.0244 3590.4 9 + 225.0338 4658.5 12 + 232.991 1131.1 3 + 237.0584 11733.9 31 + 238.0669 3050 8 + 244.0322 32326 86 + 245.0401 52225.1 139 + 253.0293 4633.8 12 + 254.0367 3716.4 9 + 260.0017 2340.7 6 + 272.0272 144641.9 386 + 273.0356 4944.5 13 + 280.009 19070.3 51 + 287.9971 9118.9 24 + 308.0038 373528.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0465213166PH.txt b/UFZ/MSBNK-UFZ-WANA0465213166PH.txt new file mode 100644 index 00000000000..719b05c050b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0465213166PH.txt @@ -0,0 +1,138 @@ +ACCESSION: MSBNK-UFZ-WANA0465213166PH +RECORD_TITLE: Quinoxyfen; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinoxyfen +CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H8Cl2FNO +CH$EXACT_MASS: 306.996697456 +CH$SMILES: FC1=CC=C(OC2=C3C(Cl)=CC(Cl)=CC3=NC=C2)C=C1 +CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H +CH$LINK: CAS 124495-18-7 +CH$LINK: CHEBI 82040 +CH$LINK: KEGG C18892 +CH$LINK: PUBCHEM CID:3391107 +CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2635909 +CH$LINK: COMPTOX DTXSID2034881 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.421 min +MS$FOCUSED_ION: BASE_PEAK 308.0047 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.004 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 29930630 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01ot-0971000000-027a35c088eb3e2bbef5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 75.0228 C6H3+ 1 75.0229 -1.9 + 83.0292 C5H4F+ 1 83.0292 0.25 + 93.0334 C6H5O+ 1 93.0335 -1.05 + 95.029 C6H4F+ 1 95.0292 -1.32 + 109.0448 C7H6F+ 1 109.0448 0.04 + 111.0238 C6H4FO+ 1 111.0241 -2.29 + 113.0396 C6H6FO+ 1 113.0397 -0.75 + 115.0415 C8H5N+ 1 115.0417 -1.64 + 122.9996 C7H4Cl+ 1 122.9996 -0.28 + 132.0441 C8H6NO+ 1 132.0444 -2.18 + 133.0522 C8H7NO+ 1 133.0522 -0.44 + 150.0104 C8H5ClN+ 2 150.0105 -0.68 + 161.0025 C9H4ClN+ 2 161.0027 -0.9 + 162.0103 C9H5ClN+ 2 162.0105 -0.99 + 168.021 C8H7ClNO+ 1 168.0211 -0.6 + 169.9689 C8H4Cl2+ 2 169.9685 2.79 + 178.0053 C9H5ClNO+ 1 178.0054 -0.89 + 183.0604 C13H8F+ 1 183.0605 -0.08 + 183.9715 C8H4Cl2N+ 2 183.9715 -0.11 + 184.9792 C8H5Cl2N+ 2 184.9794 -0.69 + 195.9715 C9H4Cl2N+ 2 195.9715 -0.05 + 196.9792 C9H5Cl2N+ 2 196.9794 -0.74 + 208.0549 C14H7FN+ 1 208.0557 -3.74 + 209.0633 C14H8FN+ 1 209.0635 -1.3 + 210.0712 C14H9FN+ 1 210.0714 -0.78 + 212.974 C9H5Cl2NO+ 1 212.9743 -1.25 + 213.9819 C9H6Cl2NO+ 1 213.9821 -0.81 + 217.0213 C13H7ClF+ 1 217.0215 -0.97 + 219.0245 C12H7ClFN+ 2 219.0246 -0.38 + 224.0251 C14H7ClN+ 1 224.0262 -4.59 + 225.0338 C14H8ClN+ 1 225.034 -0.63 + 226.0427 C14H9ClN+ 1 226.0418 4.17 + 237.0582 C15H8FNO+ 1 237.0584 -1.08 + 238.0661 C15H9FNO+ 1 238.0663 -0.55 + 243.0241 C14H7ClFN+ 1 243.0246 -1.98 + 244.0321 C14H8ClFN+ 1 244.0324 -0.96 + 245.04 C14H9ClFN+ 1 245.0402 -0.71 + 253.0285 C15H8ClNO+ 1 253.0289 -1.62 + 254.0371 C15H9ClNO+ 1 254.0367 1.39 + 260.0025 C14H8Cl2N+ 1 260.0028 -1.39 + 265.9938 C13H7Cl2FN+ 1 265.9934 1.32 + 272.027 C15H8ClFNO+ 1 272.0273 -1.26 + 279.0019 C14H8Cl2FN+ 1 279.0012 2.24 + 280.0089 C14H9Cl2FN+ 1 280.0091 -0.43 + 287.9975 C15H8Cl2NO+ 1 287.9977 -1.02 + 308.0036 C15H9Cl2FNO+ 1 308.004 -1.06 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 75.0228 27420.1 6 + 83.0292 12629 3 + 93.0334 14708 3 + 95.029 123379.1 31 + 109.0448 12964.6 3 + 111.0238 19141 4 + 113.0396 65674.6 16 + 115.0415 9328.7 2 + 122.9996 51958.1 13 + 132.0441 15329.9 3 + 133.0522 10377.4 2 + 150.0104 389639.2 98 + 161.0025 10525.7 2 + 162.0103 423367.2 107 + 168.021 79922.7 20 + 169.9689 6859.8 1 + 178.0053 43127.1 10 + 183.0604 20907.2 5 + 183.9715 63401.3 16 + 184.9792 143585.2 36 + 195.9715 31612.4 7 + 196.9792 3952500.2 999 + 208.0549 10145.2 2 + 209.0633 109678.2 27 + 210.0712 74647.4 18 + 212.974 82558.4 20 + 213.9819 1818186.5 459 + 217.0213 34381.5 8 + 219.0245 30718.4 7 + 224.0251 13931 3 + 225.0338 88485.7 22 + 226.0427 10946.8 2 + 237.0582 194601.3 49 + 238.0661 31629 7 + 243.0241 16968.7 4 + 244.0321 268947.1 67 + 245.04 434452.9 109 + 253.0285 56691.5 14 + 254.0371 33779 8 + 260.0025 26844.3 6 + 265.9938 8093.7 2 + 272.027 856912.1 216 + 279.0019 9942.6 2 + 280.0089 87965.4 22 + 287.9975 65694.9 16 + 308.0036 896567.5 226 +// diff --git a/UFZ/MSBNK-UFZ-WANA0465237762PH.txt b/UFZ/MSBNK-UFZ-WANA0465237762PH.txt new file mode 100644 index 00000000000..63a9278341f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0465237762PH.txt @@ -0,0 +1,150 @@ +ACCESSION: MSBNK-UFZ-WANA0465237762PH +RECORD_TITLE: Quinoxyfen; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinoxyfen +CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H8Cl2FNO +CH$EXACT_MASS: 306.996697456 +CH$SMILES: FC1=CC=C(OC2=C3C(Cl)=CC(Cl)=CC3=NC=C2)C=C1 +CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H +CH$LINK: CAS 124495-18-7 +CH$LINK: CHEBI 82040 +CH$LINK: KEGG C18892 +CH$LINK: PUBCHEM CID:3391107 +CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2635909 +CH$LINK: COMPTOX DTXSID2034881 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.421 min +MS$FOCUSED_ION: BASE_PEAK 308.0047 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.004 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 29930630 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03dj-0950000000-731a98c7528c18303882 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 75.0228 C6H3+ 1 75.0229 -2.01 + 83.029 C5H4F+ 1 83.0292 -1.68 + 93.0332 C6H5O+ 1 93.0335 -3.51 + 95.0291 C6H4F+ 1 95.0292 -0.92 + 109.0445 C7H6F+ 1 109.0448 -2.48 + 111.0242 C6H4FO+ 2 111.0241 0.88 + 112.0316 C6H5FO+ 1 112.0319 -2.4 + 113.0397 C6H6FO+ 2 113.0397 -0.61 + 114.0337 C8H4N+ 1 114.0338 -0.79 + 115.0415 C8H5N+ 1 115.0417 -0.91 + 122.9996 C7H4Cl+ 1 122.9996 -0.41 + 132.0441 C8H6NO+ 1 132.0444 -1.95 + 150.0104 C8H5ClN+ 2 150.0105 -0.38 + 156.9601 C7H3Cl2+ 1 156.9606 -3.13 + 162.0104 C9H5ClN+ 2 162.0105 -0.7 + 168.021 C8H7ClNO+ 1 168.0211 -0.5 + 169.9683 C8H4Cl2+ 1 169.9685 -0.89 + 178.0055 C9H5ClNO+ 1 178.0054 0.56 + 179.0133 C9H6ClNO+ 1 179.0132 0.39 + 180.0209 C9H7ClNO+ 1 180.0211 -0.96 + 182.0518 C13H7F+ 1 182.0526 -4.62 + 183.0604 C13H8F+ 1 183.0605 -0.5 + 183.9715 C8H4Cl2N+ 2 183.9715 -0.11 + 184.9792 C8H5Cl2N+ 2 184.9794 -0.69 + 190.065 C14H8N+ 1 190.0651 -0.71 + 195.9718 C9H4Cl2N+ 3 195.9715 1.35 + 196.9793 C9H5Cl2N+ 2 196.9794 -0.51 + 208.0555 C14H7FN+ 1 208.0557 -0.95 + 209.0634 C14H8FN+ 1 209.0635 -0.79 + 210.0713 C14H9FN+ 1 210.0714 -0.05 + 212.974 C9H5Cl2NO+ 1 212.9743 -1.4 + 213.982 C9H6Cl2NO+ 1 213.9821 -0.6 + 217.0213 C13H7ClF+ 1 217.0215 -1.04 + 219.0243 C12H7ClFN+ 2 219.0246 -1.01 + 224.0261 C14H7ClN+ 1 224.0262 -0.3 + 225.0338 C14H8ClN+ 1 225.034 -0.7 + 226.0424 C14H9ClN+ 1 226.0418 2.68 + 237.0583 C15H8FNO+ 1 237.0584 -0.69 + 238.0669 C15H9FNO+ 1 238.0663 2.72 + 243.0246 C14H7ClFN+ 1 243.0246 0.28 + 244.0322 C14H8ClFN+ 1 244.0324 -0.65 + 245.0401 C14H9ClFN+ 1 245.0402 -0.52 + 253.0287 C15H8ClNO+ 1 253.0289 -0.65 + 254.0375 C15H9ClNO+ 1 254.0367 3.26 + 255.0255 C15H7ClFN+ 1 255.0246 3.89 + 260.003 C14H8Cl2N+ 2 260.0028 0.72 + 272.027 C15H8ClFNO+ 1 272.0273 -1.15 + 279.0015 C14H8Cl2FN+ 1 279.0012 0.93 + 280.0097 C14H9Cl2FN+ 1 280.0091 2.29 + 287.9971 C15H8Cl2NO+ 1 287.9977 -2.39 + 289.9924 C15H7Cl2FN+ 1 289.9934 -3.43 + 308.0038 C15H9Cl2FNO+ 1 308.004 -0.46 +PK$NUM_PEAK: 52 +PK$PEAK: m/z int. rel.int. + 75.0228 64405.2 32 + 83.029 11638.5 5 + 93.0332 5587.2 2 + 95.0291 132613.4 66 + 109.0445 9224.5 4 + 111.0242 4660.3 2 + 112.0316 6466.2 3 + 113.0397 58398.3 29 + 114.0337 11489.6 5 + 115.0415 24358 12 + 122.9996 83719.4 41 + 132.0441 8918.5 4 + 150.0104 231317.2 115 + 156.9601 4900.9 2 + 162.0104 790282.1 396 + 168.021 55291.2 27 + 169.9683 22508.4 11 + 178.0055 16505.5 8 + 179.0133 30108.7 15 + 180.0209 15418.1 7 + 182.0518 5035.8 2 + 183.0604 24925.6 12 + 183.9715 37105.4 18 + 184.9792 162966.7 81 + 190.065 13301.7 6 + 195.9718 15337.5 7 + 196.9793 1993640 999 + 208.0555 20500.7 10 + 209.0634 94671.4 47 + 210.0713 60477.7 30 + 212.974 30803.3 15 + 213.982 1205382.2 604 + 217.0213 18653.9 9 + 219.0243 18951.7 9 + 224.0261 8637.9 4 + 225.0338 55013 27 + 226.0424 11549.7 5 + 237.0583 143546.5 71 + 238.0669 19443.8 9 + 243.0246 25567 12 + 244.0322 114040.6 57 + 245.0401 176407.8 88 + 253.0287 26071.9 13 + 254.0375 14890.5 7 + 255.0255 6647.5 3 + 260.003 7566.1 3 + 272.027 268161.2 134 + 279.0015 7113.3 3 + 280.0097 16876.7 8 + 287.9971 16034.4 8 + 289.9924 4354.3 2 + 308.0038 92860.4 46 +// diff --git a/UFZ/MSBNK-UFZ-WANA046525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA046525AF82PH.txt new file mode 100644 index 00000000000..6cd78c1a90f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA046525AF82PH.txt @@ -0,0 +1,144 @@ +ACCESSION: MSBNK-UFZ-WANA046525AF82PH +RECORD_TITLE: Quinoxyfen; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinoxyfen +CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H8Cl2FNO +CH$EXACT_MASS: 306.996697456 +CH$SMILES: FC1=CC=C(OC2=C3C(Cl)=CC(Cl)=CC3=NC=C2)C=C1 +CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H +CH$LINK: CAS 124495-18-7 +CH$LINK: CHEBI 82040 +CH$LINK: KEGG C18892 +CH$LINK: PUBCHEM CID:3391107 +CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2635909 +CH$LINK: COMPTOX DTXSID2034881 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.421 min +MS$FOCUSED_ION: BASE_PEAK 308.0047 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.004 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 29930630 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03dj-0940000000-21a032700ac652d16155 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 75.0228 C6H3+ 1 75.0229 -2.31 + 83.029 C5H4F+ 1 83.0292 -1.41 + 93.0334 C6H5O+ 1 93.0335 -0.64 + 95.029 C6H4F+ 1 95.0292 -1.16 + 109.0446 C7H6F+ 1 109.0448 -1.99 + 112.0317 C6H5FO+ 1 112.0319 -1.71 + 113.0396 C6H6FO+ 1 113.0397 -1.29 + 114.0337 C8H4N+ 1 114.0338 -0.86 + 115.0415 C8H5N+ 1 115.0417 -1.04 + 122.9995 C7H4Cl+ 1 122.9996 -0.9 + 132.0442 C8H6NO+ 1 132.0444 -1.37 + 133.0522 C8H7NO+ 1 133.0522 -0.44 + 150.0104 C8H5ClN+ 2 150.0105 -0.58 + 156.9604 C7H3Cl2+ 1 156.9606 -1.18 + 161.0025 C9H4ClN+ 2 161.0027 -0.81 + 162.0104 C9H5ClN+ 2 162.0105 -0.89 + 168.021 C8H7ClNO+ 1 168.0211 -0.5 + 169.9684 C8H4Cl2+ 1 169.9685 -0.35 + 178.0054 C9H5ClNO+ 1 178.0054 -0.38 + 179.0132 C9H6ClNO+ 1 179.0132 -0.38 + 180.0208 C9H7ClNO+ 1 180.0211 -1.73 + 182.0522 C13H7F+ 1 182.0526 -2.35 + 183.0603 C13H8F+ 1 183.0605 -0.67 + 183.9715 C8H4Cl2N+ 2 183.9715 -0.28 + 184.9792 C8H5Cl2N+ 2 184.9794 -1.02 + 190.0651 C14H8N+ 1 190.0651 -0.39 + 195.9714 C9H4Cl2N+ 2 195.9715 -0.91 + 196.9792 C9H5Cl2N+ 2 196.9794 -0.74 + 208.0554 C14H7FN+ 1 208.0557 -1.39 + 209.0634 C14H8FN+ 1 209.0635 -0.72 + 210.0713 C14H9FN+ 1 210.0714 -0.42 + 212.9741 C9H5Cl2NO+ 1 212.9743 -0.68 + 213.9819 C9H6Cl2NO+ 1 213.9821 -0.81 + 217.0211 C13H7ClF+ 1 217.0215 -1.96 + 219.0245 C12H7ClFN+ 2 219.0246 -0.45 + 224.0255 C14H7ClN+ 1 224.0262 -2.82 + 225.0338 C14H8ClN+ 1 225.034 -0.84 + 226.0424 C14H9ClN+ 1 226.0418 2.62 + 237.0582 C15H8FNO+ 1 237.0584 -1.08 + 238.0667 C15H9FNO+ 1 238.0663 1.63 + 243.0244 C14H7ClFN+ 1 243.0246 -0.47 + 244.0321 C14H8ClFN+ 1 244.0324 -1.09 + 245.0399 C14H9ClFN+ 1 245.0402 -1.14 + 253.029 C15H8ClNO+ 1 253.0289 0.31 + 254.0365 C15H9ClNO+ 1 254.0367 -0.89 + 255.0236 C15H7ClFN+ 1 255.0246 -3.76 + 272.027 C15H8ClFNO+ 1 272.0273 -1.15 + 279.0006 C14H8Cl2FN+ 1 279.0012 -2.14 + 308.0038 C15H9Cl2FNO+ 1 308.004 -0.56 +PK$NUM_PEAK: 49 +PK$PEAK: m/z int. rel.int. + 75.0228 118635.1 131 + 83.029 6701.2 7 + 93.0334 4178.4 4 + 95.029 114363.7 126 + 109.0446 10337.5 11 + 112.0317 3826.4 4 + 113.0396 36008.1 39 + 114.0337 12735.2 14 + 115.0415 35279.5 39 + 122.9995 89907.7 99 + 132.0442 2939.8 3 + 133.0522 6371.8 7 + 150.0104 159427.6 176 + 156.9604 6030.9 6 + 161.0025 13136.7 14 + 162.0104 900947.7 999 + 168.021 29190.6 32 + 169.9684 29730.9 32 + 178.0054 11504.4 12 + 179.0132 50131.9 55 + 180.0208 14641 16 + 182.0522 6057.9 6 + 183.0603 27905.7 30 + 183.9715 15071.5 16 + 184.9792 141118.3 156 + 190.0651 18881.4 20 + 195.9714 13973.8 15 + 196.9792 862055.8 955 + 208.0554 21216.9 23 + 209.0634 61334.2 68 + 210.0713 42863.6 47 + 212.9741 5923.3 6 + 213.9819 642460.9 712 + 217.0211 17506.7 19 + 219.0245 9571.8 10 + 224.0255 4415.5 4 + 225.0338 32033.5 35 + 226.0424 3742.1 4 + 237.0582 105935.9 117 + 238.0667 7727 8 + 243.0244 15699.5 17 + 244.0321 43906.6 48 + 245.0399 58640.4 65 + 253.029 10654.9 11 + 254.0365 5546.3 6 + 255.0236 4080.3 4 + 272.027 79829.3 88 + 279.0006 3429.1 3 + 308.0038 7074.8 7 +// diff --git a/UFZ/MSBNK-UFZ-WANA046601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA046601AD6CPH.txt new file mode 100644 index 00000000000..8cbbaefa57e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA046601AD6CPH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA046601AD6CPH +RECORD_TITLE: Cetirizine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cetirizine +CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H25ClN2O3 +CH$EXACT_MASS: 388.15537034 +CH$SMILES: OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +CH$LINK: CAS 83881-52-1 +CH$LINK: CHEBI 3561 +CH$LINK: KEGG D07662 +CH$LINK: PUBCHEM CID:2678 +CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2577 +CH$LINK: COMPTOX DTXSID4022787 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.929 min +MS$FOCUSED_ION: BASE_PEAK 389.1636 +MS$FOCUSED_ION: PRECURSOR_M/Z 389.1626 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17586080 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0029000000-3257a8462027dc0c0514 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 166.0775 C13H10+ 1 166.0777 -1.03 + 187.1076 C8H15N2O3+ 1 187.1077 -0.89 + 201.0466 C13H10Cl+ 1 201.0466 0.04 + 202.0499 C11H8NO3+ 2 202.0499 0.17 + 389.1623 C21H26ClN2O3+ 1 389.1626 -0.86 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 166.0775 12011.3 5 + 187.1076 16451.9 8 + 201.0466 494120.2 243 + 202.0499 29728.3 14 + 389.1623 2029774.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA046603B085PH.txt b/UFZ/MSBNK-UFZ-WANA046603B085PH.txt new file mode 100644 index 00000000000..e527ef10e32 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA046603B085PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA046603B085PH +RECORD_TITLE: Cetirizine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cetirizine +CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H25ClN2O3 +CH$EXACT_MASS: 388.15537034 +CH$SMILES: OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +CH$LINK: CAS 83881-52-1 +CH$LINK: CHEBI 3561 +CH$LINK: KEGG D07662 +CH$LINK: PUBCHEM CID:2678 +CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2577 +CH$LINK: COMPTOX DTXSID4022787 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.929 min +MS$FOCUSED_ION: BASE_PEAK 389.1636 +MS$FOCUSED_ION: PRECURSOR_M/Z 389.1626 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17586080 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-f9bbe16c2bc9205e0ffb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 166.0777 C13H10+ 1 166.0777 -0.02 + 187.1077 C8H15N2O3+ 1 187.1077 -0.32 + 201.0465 C13H10Cl+ 1 201.0466 -0.11 + 389.1622 C21H26ClN2O3+ 1 389.1626 -1.17 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 166.0777 79287.6 5 + 187.1077 416743.2 29 + 201.0465 14289453 999 + 389.1622 1259578.6 88 +// diff --git a/UFZ/MSBNK-UFZ-WANA046605070APH.txt b/UFZ/MSBNK-UFZ-WANA046605070APH.txt new file mode 100644 index 00000000000..72ca8ea8e9d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA046605070APH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA046605070APH +RECORD_TITLE: Cetirizine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cetirizine +CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H25ClN2O3 +CH$EXACT_MASS: 388.15537034 +CH$SMILES: OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +CH$LINK: CAS 83881-52-1 +CH$LINK: CHEBI 3561 +CH$LINK: KEGG D07662 +CH$LINK: PUBCHEM CID:2678 +CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2577 +CH$LINK: COMPTOX DTXSID4022787 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.929 min +MS$FOCUSED_ION: BASE_PEAK 389.1636 +MS$FOCUSED_ION: PRECURSOR_M/Z 389.1626 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17586080 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-8dceafb1964e83718489 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 165.0693 C13H9+ 1 165.0699 -3.45 + 166.0778 C13H10+ 1 166.0777 0.44 + 187.1077 C8H15N2O3+ 1 187.1077 0.09 + 201.0465 C13H10Cl+ 1 201.0466 -0.04 + 202.0497 C11H8NO3+ 2 202.0499 -0.82 + 389.1613 C21H26ClN2O3+ 1 389.1626 -3.52 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 165.0693 36722.6 2 + 166.0778 62039.4 4 + 187.1077 206255.8 15 + 201.0465 13300939 999 + 202.0497 1267241.2 95 + 389.1613 16526.3 1 +// diff --git a/UFZ/MSBNK-UFZ-WANA046611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA046611C9CFPH.txt new file mode 100644 index 00000000000..e771187532d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA046611C9CFPH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA046611C9CFPH +RECORD_TITLE: Cetirizine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cetirizine +CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H25ClN2O3 +CH$EXACT_MASS: 388.15537034 +CH$SMILES: OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +CH$LINK: CAS 83881-52-1 +CH$LINK: CHEBI 3561 +CH$LINK: KEGG D07662 +CH$LINK: PUBCHEM CID:2678 +CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2577 +CH$LINK: COMPTOX DTXSID4022787 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.951 min +MS$FOCUSED_ION: BASE_PEAK 389.1638 +MS$FOCUSED_ION: PRECURSOR_M/Z 389.1626 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 23764876 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-2abbb552853d67dccca4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0807 C4H10N+ 1 72.0808 -0.95 + 165.07 C13H9+ 1 165.0699 0.87 + 166.0778 C13H10+ 1 166.0777 0.59 + 167.081 C8H11N2O2+ 1 167.0815 -3.11 + 187.1079 C8H15N2O3+ 1 187.1077 1.08 + 193.0761 C13H9N2+ 1 193.076 0.49 + 201.0467 C13H10Cl+ 1 201.0466 0.85 + 202.0499 C11H8NO3+ 2 202.0499 -0.08 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 72.0807 157967.4 19 + 165.07 75473.1 9 + 166.0778 242074.5 29 + 167.081 15056.4 1 + 187.1079 59167.7 7 + 193.0761 31850.6 3 + 201.0467 8147481.5 999 + 202.0499 485379.1 59 +// diff --git a/UFZ/MSBNK-UFZ-WANA046613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA046613D9F1PH.txt new file mode 100644 index 00000000000..57aa2ac905a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA046613D9F1PH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA046613D9F1PH +RECORD_TITLE: Cetirizine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cetirizine +CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H25ClN2O3 +CH$EXACT_MASS: 388.15537034 +CH$SMILES: OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +CH$LINK: CAS 83881-52-1 +CH$LINK: CHEBI 3561 +CH$LINK: KEGG D07662 +CH$LINK: PUBCHEM CID:2678 +CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2577 +CH$LINK: COMPTOX DTXSID4022787 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.951 min +MS$FOCUSED_ION: BASE_PEAK 389.1638 +MS$FOCUSED_ION: PRECURSOR_M/Z 389.1626 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 23764876 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0290000000-ce3af7f2197600534344 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0807 C4H10N+ 1 72.0808 -1.05 + 73.0777 C2H14Cl+ 1 73.0779 -1.67 + 84.0681 C4H8N2+ 1 84.0682 -1.15 + 107.0494 C7H7O+ 2 107.0491 2 + 129.0699 C10H9+ 1 129.0699 0.02 + 130.0738 C5H10N2O2+ 1 130.0737 1.15 + 145.0647 C10H9O+ 2 145.0648 -0.92 + 165.07 C13H9+ 1 165.0699 0.87 + 166.0778 C13H10+ 1 166.0777 0.59 + 167.0811 C8H11N2O2+ 1 167.0815 -2.38 + 183.0806 C13H11O+ 2 183.0804 1.09 + 187.1078 C8H15N2O3+ 1 187.1077 0.35 + 193.0763 C13H9N2+ 1 193.076 1.2 + 201.0467 C13H10Cl+ 1 201.0466 0.85 + 202.0499 C11H8NO3+ 2 202.0499 0.15 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 72.0807 637513.9 81 + 73.0777 11167.7 1 + 84.0681 11868.9 1 + 107.0494 10441.9 1 + 129.0699 14642 1 + 130.0738 8490.8 1 + 145.0647 15413.8 1 + 165.07 412725.6 53 + 166.0778 1498561.1 192 + 167.0811 151734 19 + 183.0806 35834.3 4 + 187.1078 31892.5 4 + 193.0763 199647.4 25 + 201.0467 7768566 999 + 202.0499 860943.5 110 +// diff --git a/UFZ/MSBNK-UFZ-WANA0466155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0466155BE0PH.txt new file mode 100644 index 00000000000..324ab4cc6f1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0466155BE0PH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA0466155BE0PH +RECORD_TITLE: Cetirizine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cetirizine +CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H25ClN2O3 +CH$EXACT_MASS: 388.15537034 +CH$SMILES: OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +CH$LINK: CAS 83881-52-1 +CH$LINK: CHEBI 3561 +CH$LINK: KEGG D07662 +CH$LINK: PUBCHEM CID:2678 +CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2577 +CH$LINK: COMPTOX DTXSID4022787 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.951 min +MS$FOCUSED_ION: BASE_PEAK 389.1638 +MS$FOCUSED_ION: PRECURSOR_M/Z 389.1626 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 23764876 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0uxr-2980000000-e46f89997d42597bddef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0807 C4H10N+ 1 72.0808 -0.95 + 73.0777 C2H14Cl+ 1 73.0779 -1.46 + 84.0682 C4H8N2+ 1 84.0682 -0.06 + 91.0544 C7H7+ 1 91.0542 2.04 + 107.0492 C7H7O+ 2 107.0491 0.93 + 129.07 C10H9+ 1 129.0699 0.61 + 130.0735 C5H10N2O2+ 1 130.0737 -1.55 + 146.0684 C5H10N2O3+ 1 146.0686 -1.26 + 165.0701 C13H9+ 1 165.0699 1.24 + 166.0778 C13H10+ 1 166.0777 0.68 + 167.0811 C8H11N2O2+ 1 167.0815 -2.65 + 183.0805 C13H11O+ 2 183.0804 0.34 + 187.1076 C8H15N2O3+ 1 187.1077 -0.8 + 193.0763 C13H9N2+ 1 193.076 1.2 + 199.0312 C13H8Cl+ 1 199.0309 1.46 + 201.0467 C13H10Cl+ 1 201.0466 0.78 + 202.05 C11H8NO3+ 2 202.0499 0.45 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 72.0807 1723990.8 247 + 73.0777 17152.7 2 + 84.0682 14516 2 + 91.0544 26744.9 3 + 107.0492 31384 4 + 129.07 53875.4 7 + 130.0735 25566.4 3 + 146.0684 11331.4 1 + 165.0701 1483844.6 212 + 166.0778 4989232.5 715 + 167.0811 132775.5 19 + 183.0805 77902.4 11 + 187.1076 12052.1 1 + 193.0763 488770.8 70 + 199.0312 39261 5 + 201.0467 6966879.5 999 + 202.05 185606.3 26 +// diff --git a/UFZ/MSBNK-UFZ-WANA0466213166PH.txt b/UFZ/MSBNK-UFZ-WANA0466213166PH.txt new file mode 100644 index 00000000000..b0cf9f5c9ea --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0466213166PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA0466213166PH +RECORD_TITLE: Cetirizine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cetirizine +CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H25ClN2O3 +CH$EXACT_MASS: 388.15537034 +CH$SMILES: OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +CH$LINK: CAS 83881-52-1 +CH$LINK: CHEBI 3561 +CH$LINK: KEGG D07662 +CH$LINK: PUBCHEM CID:2678 +CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2577 +CH$LINK: COMPTOX DTXSID4022787 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.969 min +MS$FOCUSED_ION: BASE_PEAK 389.1636 +MS$FOCUSED_ION: PRECURSOR_M/Z 389.1626 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36086532 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0920000000-e31ec82ea68744ad957d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.065 C4H8N+ 1 70.0651 -1.52 + 72.0806 C4H10N+ 1 72.0808 -2.45 + 84.0681 C4H8N2+ 1 84.0682 -1.21 + 165.0699 C13H9+ 1 165.0699 0.1 + 166.0776 C13H10+ 1 166.0777 -0.54 + 183.0806 C13H11O+ 2 183.0804 0.76 + 193.076 C13H9N2+ 1 193.076 -0.12 + 199.0308 C13H8Cl+ 1 199.0309 -0.7 + 201.0465 C13H10Cl+ 1 201.0466 -0.44 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 70.065 23639.7 1 + 72.0806 924082.1 62 + 84.0681 52204.9 3 + 165.0699 5183281 351 + 166.0776 14738595 999 + 183.0806 145698.3 9 + 193.076 944751.8 64 + 199.0308 151012.8 10 + 201.0465 6354576 430 +// diff --git a/UFZ/MSBNK-UFZ-WANA0466237762PH.txt b/UFZ/MSBNK-UFZ-WANA0466237762PH.txt new file mode 100644 index 00000000000..413166ae7c9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0466237762PH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA0466237762PH +RECORD_TITLE: Cetirizine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cetirizine +CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H25ClN2O3 +CH$EXACT_MASS: 388.15537034 +CH$SMILES: OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +CH$LINK: CAS 83881-52-1 +CH$LINK: CHEBI 3561 +CH$LINK: KEGG D07662 +CH$LINK: PUBCHEM CID:2678 +CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2577 +CH$LINK: COMPTOX DTXSID4022787 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.969 min +MS$FOCUSED_ION: BASE_PEAK 389.1636 +MS$FOCUSED_ION: PRECURSOR_M/Z 389.1626 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36086532 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-c9ba7bf9f021f8867dd4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0571 C3H7N+ 1 57.0573 -3.09 + 58.0649 C3H8N+ 1 58.0651 -3.19 + 70.065 C4H8N+ 1 70.0651 -2.5 + 72.0807 C4H10N+ 1 72.0808 -1.7 + 84.0681 C4H8N2+ 1 84.0682 -1.39 + 91.0544 C7H7+ 1 91.0542 2.2 + 107.0493 C7H7O+ 2 107.0491 1.85 + 128.0624 C10H8+ 1 128.0621 2.65 + 129.0699 C10H9+ 1 129.0699 0.27 + 165.07 C13H9+ 1 165.0699 0.65 + 166.0777 C13H10+ 1 166.0777 -0.08 + 183.0806 C13H11O+ 2 183.0804 1.01 + 193.076 C13H9N2+ 1 193.076 0.12 + 199.0309 C13H8Cl+ 1 199.0309 0.15 + 201.0466 C13H10Cl+ 1 201.0466 0.09 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 57.0571 35504.8 2 + 58.0649 23765.9 1 + 70.065 125311 9 + 72.0807 1920439 150 + 84.0681 34822 2 + 91.0544 23048.7 1 + 107.0493 44000.5 3 + 128.0624 19299.6 1 + 129.0699 46062.6 3 + 165.07 6591147 516 + 166.0777 12759419 999 + 183.0806 72702.3 5 + 193.076 502619.9 39 + 199.0309 201309 15 + 201.0466 1867407.1 146 +// diff --git a/UFZ/MSBNK-UFZ-WANA046625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA046625AF82PH.txt new file mode 100644 index 00000000000..9f54e06d9d3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA046625AF82PH.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-UFZ-WANA046625AF82PH +RECORD_TITLE: Cetirizine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cetirizine +CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H25ClN2O3 +CH$EXACT_MASS: 388.15537034 +CH$SMILES: OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) +CH$LINK: CAS 83881-52-1 +CH$LINK: CHEBI 3561 +CH$LINK: KEGG D07662 +CH$LINK: PUBCHEM CID:2678 +CH$LINK: INCHIKEY ZKLPARSLTMPFCP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2577 +CH$LINK: COMPTOX DTXSID4022787 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.969 min +MS$FOCUSED_ION: BASE_PEAK 389.1636 +MS$FOCUSED_ION: PRECURSOR_M/Z 389.1626 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36086532 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01b9-4900000000-5e5fb567e205779a697f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.057 C3H7N+ 1 57.0573 -4.76 + 58.0648 C3H8N+ 1 58.0651 -4.9 + 70.065 C4H8N+ 1 70.0651 -1.95 + 72.0806 C4H10N+ 1 72.0808 -2.02 + 84.0681 C4H8N2+ 1 84.0682 -1.75 + 91.0542 C7H7+ 1 91.0542 -0.4 + 107.0491 C7H7O+ 2 107.0491 -0.15 + 128.0621 C10H8+ 1 128.0621 0.51 + 129.0699 C10H9+ 1 129.0699 -0.2 + 145.0646 C10H9O+ 2 145.0648 -1.32 + 165.0699 C13H9+ 1 165.0699 0.28 + 166.0777 C13H10+ 1 166.0777 -0.26 + 183.0806 C13H11O+ 2 183.0804 0.6 + 193.0761 C13H9N2+ 1 193.076 0.36 + 194.0727 C14H10O+ 2 194.0726 0.61 + 199.031 C13H8Cl+ 1 199.0309 0.53 + 201.0466 C13H10Cl+ 1 201.0466 0.09 + 207.0803 C15H11O+ 2 207.0804 -0.52 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 57.057 217718.8 25 + 58.0648 74434.7 8 + 70.065 953202.8 112 + 72.0806 7667692 901 + 84.0681 24297.6 2 + 91.0542 239414.7 28 + 107.0491 304024 35 + 128.0621 180724.8 21 + 129.0699 150233.2 17 + 145.0646 73500 8 + 165.0699 8292549 974 + 166.0777 8499299 999 + 183.0806 44114.4 5 + 193.0761 169347.6 19 + 194.0727 114575.9 13 + 199.031 170643.2 20 + 201.0466 424013.5 49 + 207.0803 287164.7 33 +// diff --git a/UFZ/MSBNK-UFZ-WANA046901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA046901AD6CPH.txt new file mode 100644 index 00000000000..0aad6133b8c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA046901AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA046901AD6CPH +RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Hydroxycarbamazepine +CH$NAME: 3-hydroxybenzo[b][1]benzazepine-11-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H12N2O2 +CH$EXACT_MASS: 252.089877624 +CH$SMILES: NC(=O)N1C2=CC=CC=C2C=CC2=CC(O)=CC=C12 +CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) +CH$LINK: CAS 68797-44-4 +CH$LINK: CHEBI 80596 +CH$LINK: KEGG C16601 +CH$LINK: PUBCHEM CID:129274 +CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 114505 +CH$LINK: COMPTOX DTXSID20218201 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.432 min +MS$FOCUSED_ION: BASE_PEAK 253.098 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12142875 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-b94b920793aa711b8fbc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 210.0915 C14H12NO+ 1 210.0913 0.55 + 253.0973 C15H13N2O2+ 1 253.0972 0.44 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 210.0915 8709 4 + 253.0973 2021788.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA046903B085PH.txt b/UFZ/MSBNK-UFZ-WANA046903B085PH.txt new file mode 100644 index 00000000000..930e794c1de --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA046903B085PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA046903B085PH +RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Hydroxycarbamazepine +CH$NAME: 3-hydroxybenzo[b][1]benzazepine-11-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H12N2O2 +CH$EXACT_MASS: 252.089877624 +CH$SMILES: NC(=O)N1C2=CC=CC=C2C=CC2=CC(O)=CC=C12 +CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) +CH$LINK: CAS 68797-44-4 +CH$LINK: CHEBI 80596 +CH$LINK: KEGG C16601 +CH$LINK: PUBCHEM CID:129274 +CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 114505 +CH$LINK: COMPTOX DTXSID20218201 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.432 min +MS$FOCUSED_ION: BASE_PEAK 253.098 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12142875 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-d1f9b9ac5e2efdcd8907 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 208.0761 C14H10NO+ 1 208.0757 2.06 + 210.0915 C14H12NO+ 1 210.0913 0.98 + 236.0708 C15H10NO2+ 1 236.0706 0.71 + 253.0973 C15H13N2O2+ 1 253.0972 0.69 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 208.0761 7928 5 + 210.0915 53738 40 + 236.0708 1955.2 1 + 253.0973 1326779.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA046905070APH.txt b/UFZ/MSBNK-UFZ-WANA046905070APH.txt new file mode 100644 index 00000000000..e079a447294 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA046905070APH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA046905070APH +RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Hydroxycarbamazepine +CH$NAME: 3-hydroxybenzo[b][1]benzazepine-11-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H12N2O2 +CH$EXACT_MASS: 252.089877624 +CH$SMILES: NC(=O)N1C2=CC=CC=C2C=CC2=CC(O)=CC=C12 +CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) +CH$LINK: CAS 68797-44-4 +CH$LINK: CHEBI 80596 +CH$LINK: KEGG C16601 +CH$LINK: PUBCHEM CID:129274 +CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 114505 +CH$LINK: COMPTOX DTXSID20218201 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.432 min +MS$FOCUSED_ION: BASE_PEAK 253.098 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12142875 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-00129bd7ec576141a70d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 208.0763 C14H10NO+ 1 208.0757 3.01 + 210.0919 C14H12NO+ 1 210.0913 2.87 + 236.0717 C15H10NO2+ 1 236.0706 4.58 + 253.0979 C15H13N2O2+ 1 253.0972 2.86 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 208.0763 49898.2 88 + 210.0919 242117.2 428 + 236.0717 7018.3 12 + 253.0979 563812.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0469213166PH.txt b/UFZ/MSBNK-UFZ-WANA0469213166PH.txt new file mode 100644 index 00000000000..6f849edf89c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0469213166PH.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-UFZ-WANA0469213166PH +RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Hydroxycarbamazepine +CH$NAME: 3-hydroxybenzo[b][1]benzazepine-11-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H12N2O2 +CH$EXACT_MASS: 252.089877624 +CH$SMILES: NC(=O)N1C2=CC=CC=C2C=CC2=CC(O)=CC=C12 +CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) +CH$LINK: CAS 68797-44-4 +CH$LINK: CHEBI 80596 +CH$LINK: KEGG C16601 +CH$LINK: PUBCHEM CID:129274 +CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 114505 +CH$LINK: COMPTOX DTXSID20218201 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.436 min +MS$FOCUSED_ION: BASE_PEAK 253.0982 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22015168 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-08fr-0390000000-bfc1b0e44ed82665cc0d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0546 C7H7+ 1 91.0542 4.04 + 104.0496 C7H6N+ 1 104.0495 0.76 + 107.0496 C7H7O+ 1 107.0491 4.42 + 116.0497 C8H6N+ 1 116.0495 2.19 + 117.0575 C8H7N+ 1 117.0573 1.98 + 132.0448 C8H6NO+ 1 132.0444 2.79 + 133.0523 C8H7NO+ 1 133.0522 0.59 + 141.0701 C11H9+ 1 141.0699 1.52 + 153.0701 C12H9+ 1 153.0699 1.63 + 155.0858 C12H11+ 1 155.0855 1.89 + 165.0702 C13H9+ 1 165.0699 2.13 + 167.0733 C12H9N+ 1 167.073 2.23 + 168.0807 C12H10N+ 1 168.0808 -0.51 + 180.0812 C13H10N+ 1 180.0808 2.34 + 181.0652 C13H9O+ 1 181.0648 2.02 + 181.0891 C13H11N+ 1 181.0886 3 + 182.0968 C13H12N+ 1 182.0964 2.24 + 183.0687 C12H9NO+ 1 183.0679 4.7 + 183.0808 C13H11O+ 1 183.0804 1.85 + 190.0654 C14H8N+ 1 190.0651 1.69 + 191.0734 C14H9N+ 1 191.073 2.41 + 192.0812 C14H10N+ 1 192.0808 2.32 + 193.0762 C13H9N2+ 1 193.076 1.07 + 193.0891 C14H11N+ 1 193.0886 2.4 + 194.0599 C13H8NO+ 1 194.06 -0.55 + 195.0683 C13H9NO+ 1 195.0679 2.35 + 206.0601 C14H8NO+ 1 206.06 0.15 + 207.0684 C14H9NO+ 1 207.0679 2.44 + 208.0763 C14H10NO+ 1 208.0757 2.88 + 209.084 C14H11NO+ 1 209.0835 2.51 + 210.0916 C14H12NO+ 1 210.0913 1.41 + 236.0702 C15H10NO2+ 1 236.0706 -1.72 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 91.0546 4748.2 1 + 104.0496 9640.7 3 + 107.0496 8462.1 2 + 116.0497 6866.4 2 + 117.0575 96358.9 31 + 132.0448 7658 2 + 133.0523 4790.8 1 + 141.0701 4473.8 1 + 153.0701 22350.8 7 + 155.0858 13703.2 4 + 165.0702 179747.4 58 + 167.0733 392978.8 126 + 168.0807 12204.6 3 + 180.0812 156320 50 + 181.0652 26274.3 8 + 181.0891 73523.1 23 + 182.0968 563451.2 181 + 183.0687 4145.7 1 + 183.0808 43018.3 13 + 190.0654 26158.3 8 + 191.0734 25721.7 8 + 192.0812 105295.4 34 + 193.0762 5996.2 1 + 193.0891 102057.8 32 + 194.0599 4961.5 1 + 195.0683 334110.2 107 + 206.0601 4127.9 1 + 207.0684 14992.2 4 + 208.0763 1701092 549 + 209.084 512744.4 165 + 210.0916 3092811.8 999 + 236.0702 5200.8 1 +// diff --git a/UFZ/MSBNK-UFZ-WANA0469237762PH.txt b/UFZ/MSBNK-UFZ-WANA0469237762PH.txt new file mode 100644 index 00000000000..3eb3086c0df --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0469237762PH.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-UFZ-WANA0469237762PH +RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Hydroxycarbamazepine +CH$NAME: 3-hydroxybenzo[b][1]benzazepine-11-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H12N2O2 +CH$EXACT_MASS: 252.089877624 +CH$SMILES: NC(=O)N1C2=CC=CC=C2C=CC2=CC(O)=CC=C12 +CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) +CH$LINK: CAS 68797-44-4 +CH$LINK: CHEBI 80596 +CH$LINK: KEGG C16601 +CH$LINK: PUBCHEM CID:129274 +CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 114505 +CH$LINK: COMPTOX DTXSID20218201 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.436 min +MS$FOCUSED_ION: BASE_PEAK 253.0982 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22015168 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0bt9-0890000000-40c6e6381b881bd49ff3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 -0.07 + 104.0497 C7H6N+ 1 104.0495 1.86 + 107.0491 C7H7O+ 1 107.0491 0 + 115.0544 C9H7+ 1 115.0542 1.79 + 116.0494 C8H6N+ 1 116.0495 -0.76 + 117.0574 C8H7N+ 1 117.0573 1.2 + 132.0446 C8H6NO+ 1 132.0444 1.75 + 133.0528 C8H7NO+ 1 133.0522 4.03 + 141.07 C11H9+ 1 141.0699 0.55 + 152.0624 C12H8+ 1 152.0621 2.46 + 153.0701 C12H9+ 1 153.0699 1.14 + 154.0656 C11H8N+ 1 154.0651 2.82 + 155.0855 C12H11+ 1 155.0855 0.02 + 156.0811 C11H10N+ 1 156.0808 1.79 + 165.0702 C13H9+ 1 165.0699 1.67 + 166.0655 C12H8N+ 1 166.0651 2.51 + 167.0732 C12H9N+ 1 167.073 1.4 + 168.081 C12H10N+ 1 168.0808 1.04 + 179.0729 C13H9N+ 1 179.073 -0.55 + 180.0811 C13H10N+ 1 180.0808 1.83 + 181.0651 C13H9O+ 1 181.0648 1.43 + 181.0889 C13H11N+ 1 181.0886 1.49 + 182.0967 C13H12N+ 1 182.0964 1.4 + 183.068 C12H9NO+ 1 183.0679 0.95 + 183.0805 C13H11O+ 1 183.0804 0.26 + 190.0654 C14H8N+ 1 190.0651 1.53 + 191.0732 C14H9N+ 1 191.073 1.29 + 192.0811 C14H10N+ 1 192.0808 1.61 + 193.0763 C13H9N2+ 1 193.076 1.62 + 193.0889 C14H11N+ 1 193.0886 1.37 + 194.0731 C14H10O+ 1 194.0726 2.58 + 195.0682 C13H9NO+ 1 195.0679 1.57 + 206.0601 C14H8NO+ 1 206.06 0.37 + 207.0684 C14H9NO+ 1 207.0679 2.59 + 208.0761 C14H10NO+ 1 208.0757 1.78 + 209.0838 C14H11NO+ 1 209.0835 1.41 + 210.0915 C14H12NO+ 1 210.0913 0.68 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 91.0542 9934.4 6 + 104.0497 13567.8 8 + 107.0491 7194.6 4 + 115.0544 10764.3 6 + 116.0494 11439.3 7 + 117.0574 84311.7 53 + 132.0446 7701.6 4 + 133.0528 5599.1 3 + 141.07 13979.9 8 + 152.0624 12460.1 7 + 153.0701 63596.2 40 + 154.0656 6144.4 3 + 155.0855 18565.3 11 + 156.0811 6063 3 + 165.0702 229364.1 145 + 166.0655 12360.8 7 + 167.0732 698381.6 441 + 168.081 13253.3 8 + 179.0729 8840.4 5 + 180.0811 308643.4 195 + 181.0651 70768.1 44 + 181.0889 143157.7 90 + 182.0967 549267.3 347 + 183.068 15093 9 + 183.0805 31283.2 19 + 190.0654 87735.4 55 + 191.0732 71599.2 45 + 192.0811 99783.7 63 + 193.0763 10497.6 6 + 193.0889 155832.8 98 + 194.0731 12388.1 7 + 195.0682 511969.5 323 + 206.0601 10807.5 6 + 207.0684 52608.4 33 + 208.0761 1276137.2 806 + 209.0838 621782.2 393 + 210.0915 1579971 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA046925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA046925AF82PH.txt new file mode 100644 index 00000000000..a24c1755127 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA046925AF82PH.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-UFZ-WANA046925AF82PH +RECORD_TITLE: 2-Hydroxycarbamazepine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Hydroxycarbamazepine +CH$NAME: 3-hydroxybenzo[b][1]benzazepine-11-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H12N2O2 +CH$EXACT_MASS: 252.089877624 +CH$SMILES: NC(=O)N1C2=CC=CC=C2C=CC2=CC(O)=CC=C12 +CH$IUPAC: InChI=1S/C15H12N2O2/c16-15(19)17-13-4-2-1-3-10(13)5-6-11-9-12(18)7-8-14(11)17/h1-9,18H,(H2,16,19) +CH$LINK: CAS 68797-44-4 +CH$LINK: CHEBI 80596 +CH$LINK: KEGG C16601 +CH$LINK: PUBCHEM CID:129274 +CH$LINK: INCHIKEY VPZIYMMSJFWLSP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 114505 +CH$LINK: COMPTOX DTXSID20218201 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.436 min +MS$FOCUSED_ION: BASE_PEAK 253.0982 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22015168 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0api-0940000000-7510f647b15f28385ecb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0543 C7H7+ 1 91.0542 1.28 + 104.0497 C7H6N+ 1 104.0495 2.08 + 107.0494 C7H7O+ 1 107.0491 2.06 + 115.0545 C9H7+ 1 115.0542 1.99 + 116.0496 C8H6N+ 1 116.0495 0.81 + 117.0575 C8H7N+ 1 117.0573 1.72 + 132.0445 C8H6NO+ 1 132.0444 1.05 + 133.0523 C8H7NO+ 1 133.0522 0.82 + 141.0702 C11H9+ 1 141.0699 2.06 + 152.0623 C12H8+ 1 152.0621 1.76 + 153.0702 C12H9+ 1 153.0699 1.83 + 154.0657 C11H8N+ 1 154.0651 3.42 + 155.0859 C12H11+ 1 155.0855 2.28 + 156.0806 C11H10N+ 1 156.0808 -0.95 + 165.0702 C13H9+ 1 165.0699 2.04 + 166.0654 C12H8N+ 1 166.0651 1.78 + 167.0732 C12H9N+ 1 167.073 1.77 + 168.0811 C12H10N+ 1 168.0808 1.67 + 179.0732 C13H9N+ 1 179.073 1.67 + 180.0812 C13H10N+ 1 180.0808 2.08 + 181.0651 C13H9O+ 1 181.0648 1.6 + 181.0889 C13H11N+ 1 181.0886 1.82 + 182.0967 C13H12N+ 1 182.0964 1.57 + 183.0683 C12H9NO+ 1 183.0679 2.11 + 183.0807 C13H11O+ 1 183.0804 1.18 + 190.0655 C14H8N+ 1 190.0651 1.85 + 191.0733 C14H9N+ 1 191.073 1.85 + 192.0811 C14H10N+ 1 192.0808 1.84 + 193.089 C14H11N+ 1 193.0886 1.92 + 194.0605 C13H8NO+ 1 194.06 2.2 + 194.0727 C14H10O+ 1 194.0726 0.61 + 195.0682 C13H9NO+ 1 195.0679 1.8 + 206.0603 C14H8NO+ 1 206.06 1.26 + 207.0684 C14H9NO+ 1 207.0679 2.52 + 208.0761 C14H10NO+ 1 208.0757 1.85 + 209.0838 C14H11NO+ 1 209.0835 1.56 + 210.0915 C14H12NO+ 1 210.0913 0.98 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 91.0543 8372.8 14 + 104.0497 11549.1 19 + 107.0494 5457.8 9 + 115.0545 10989.6 18 + 116.0496 8638 14 + 117.0575 47594.1 82 + 132.0445 4030.7 6 + 133.0523 6793.1 11 + 141.0702 9976.5 17 + 152.0623 25584.4 44 + 153.0702 74291.8 128 + 154.0657 9803.8 16 + 155.0859 13464.4 23 + 156.0806 5984.1 10 + 165.0702 162764.1 281 + 166.0654 21132 36 + 167.0732 578031.2 999 + 168.0811 7630.2 13 + 179.0732 18058.6 31 + 180.0812 303291.4 524 + 181.0651 68241.4 117 + 181.0889 141781.8 245 + 182.0967 223617.2 386 + 183.0683 16899.1 29 + 183.0807 10757 18 + 190.0655 100054.4 172 + 191.0733 70723.6 122 + 192.0811 51866.1 89 + 193.089 116971.2 202 + 194.0605 5760.5 9 + 194.0727 7456 12 + 195.0682 356599 616 + 206.0603 15840.9 27 + 207.0684 61786.3 106 + 208.0761 505091.3 872 + 209.0838 373348 645 + 210.0915 396810.3 685 +// diff --git a/UFZ/MSBNK-UFZ-WANA047101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA047101AD6CPH.txt new file mode 100644 index 00000000000..787023a1a22 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA047101AD6CPH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA047101AD6CPH +RECORD_TITLE: 10,11-Dihydro-10-hydroxycarbamazepine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 10,11-Dihydro-10-hydroxycarbamazepine +CH$NAME: Licarbazepine +CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H14N2O2 +CH$EXACT_MASS: 254.105527688 +CH$SMILES: NC(=O)N1C2=CC=CC=C2C(O)CC2=C1C=CC=C2 +CH$IUPAC: InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19) +CH$LINK: CAS 30117-77-2 +CH$LINK: CHEBI 701 +CH$LINK: KEGG C07493 +CH$LINK: PUBCHEM CID:114709 +CH$LINK: INCHIKEY BMPDWHIDQYTSHX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 102704 +CH$LINK: COMPTOX DTXSID50865484 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.189 min +MS$FOCUSED_ION: BASE_PEAK 255.1137 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.1128 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4025369 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0090000000-d872de01db358072c0ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 194.0972 C14H12N+ 1 194.0964 3.98 + 237.1032 C15H13N2O+ 1 237.1022 3.9 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 194.0972 5232.6 40 + 237.1032 128090.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA047103B085PH.txt b/UFZ/MSBNK-UFZ-WANA047103B085PH.txt new file mode 100644 index 00000000000..5aec281590a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA047103B085PH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA047103B085PH +RECORD_TITLE: 10,11-Dihydro-10-hydroxycarbamazepine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 10,11-Dihydro-10-hydroxycarbamazepine +CH$NAME: Licarbazepine +CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H14N2O2 +CH$EXACT_MASS: 254.105527688 +CH$SMILES: NC(=O)N1C2=CC=CC=C2C(O)CC2=C1C=CC=C2 +CH$IUPAC: InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19) +CH$LINK: CAS 30117-77-2 +CH$LINK: CHEBI 701 +CH$LINK: KEGG C07493 +CH$LINK: PUBCHEM CID:114709 +CH$LINK: INCHIKEY BMPDWHIDQYTSHX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 102704 +CH$LINK: COMPTOX DTXSID50865484 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.189 min +MS$FOCUSED_ION: BASE_PEAK 255.1137 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.1128 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4025369 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0190000000-735153536665e2e174a9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 194.0973 C14H12N+ 1 194.0964 4.69 + 237.1032 C15H13N2O+ 1 237.1022 4.09 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 194.0973 12734.5 136 + 237.1032 92929.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA047105070APH.txt b/UFZ/MSBNK-UFZ-WANA047105070APH.txt new file mode 100644 index 00000000000..0ee670da61d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA047105070APH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA047105070APH +RECORD_TITLE: 10,11-Dihydro-10-hydroxycarbamazepine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 10,11-Dihydro-10-hydroxycarbamazepine +CH$NAME: Licarbazepine +CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H14N2O2 +CH$EXACT_MASS: 254.105527688 +CH$SMILES: NC(=O)N1C2=CC=CC=C2C(O)CC2=C1C=CC=C2 +CH$IUPAC: InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19) +CH$LINK: CAS 30117-77-2 +CH$LINK: CHEBI 701 +CH$LINK: KEGG C07493 +CH$LINK: PUBCHEM CID:114709 +CH$LINK: INCHIKEY BMPDWHIDQYTSHX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 102704 +CH$LINK: COMPTOX DTXSID50865484 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.189 min +MS$FOCUSED_ION: BASE_PEAK 255.1137 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.1128 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4025369 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000l-0690000000-087064bf59da46db3ccb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 194.0974 C14H12N+ 1 194.0964 4.77 + 237.1033 C15H13N2O+ 1 237.1022 4.61 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 194.0974 20132.7 674 + 237.1033 29800.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA047111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA047111C9CFPH.txt new file mode 100644 index 00000000000..694b4dce7dc --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA047111C9CFPH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA047111C9CFPH +RECORD_TITLE: 10,11-Dihydro-10-hydroxycarbamazepine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 10,11-Dihydro-10-hydroxycarbamazepine +CH$NAME: Licarbazepine +CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H14N2O2 +CH$EXACT_MASS: 254.105527688 +CH$SMILES: NC(=O)N1C2=CC=CC=C2C(O)CC2=C1C=CC=C2 +CH$IUPAC: InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19) +CH$LINK: CAS 30117-77-2 +CH$LINK: CHEBI 701 +CH$LINK: KEGG C07493 +CH$LINK: PUBCHEM CID:114709 +CH$LINK: INCHIKEY BMPDWHIDQYTSHX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 102704 +CH$LINK: COMPTOX DTXSID50865484 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.194 min +MS$FOCUSED_ION: BASE_PEAK 255.1138 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.1128 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7769241 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0920000000-b49509fb09eaa3f013c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 192.0817 C14H10N+ 1 192.0808 4.67 + 194.0973 C14H12N+ 1 194.0964 4.49 + 237.1032 C15H13N2O+ 1 237.1022 4.22 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 192.0817 33543.5 152 + 194.0973 220217.6 999 + 237.1032 71307 323 +// diff --git a/UFZ/MSBNK-UFZ-WANA047113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA047113D9F1PH.txt new file mode 100644 index 00000000000..2d90f1d9b7c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA047113D9F1PH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA047113D9F1PH +RECORD_TITLE: 10,11-Dihydro-10-hydroxycarbamazepine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 10,11-Dihydro-10-hydroxycarbamazepine +CH$NAME: Licarbazepine +CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H14N2O2 +CH$EXACT_MASS: 254.105527688 +CH$SMILES: NC(=O)N1C2=CC=CC=C2C(O)CC2=C1C=CC=C2 +CH$IUPAC: InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19) +CH$LINK: CAS 30117-77-2 +CH$LINK: CHEBI 701 +CH$LINK: KEGG C07493 +CH$LINK: PUBCHEM CID:114709 +CH$LINK: INCHIKEY BMPDWHIDQYTSHX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 102704 +CH$LINK: COMPTOX DTXSID50865484 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.194 min +MS$FOCUSED_ION: BASE_PEAK 255.1138 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.1128 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7769241 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-3e791d263fd7d25e45f7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 192.0817 C14H10N+ 1 192.0808 4.75 + 194.0973 C14H12N+ 1 194.0964 4.49 + 237.103 C15H13N2O+ 1 237.1022 3.19 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 192.0817 37538 178 + 194.0973 210205.3 999 + 237.103 12139.8 57 +// diff --git a/UFZ/MSBNK-UFZ-WANA0471155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0471155BE0PH.txt new file mode 100644 index 00000000000..38bcb98f958 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0471155BE0PH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA0471155BE0PH +RECORD_TITLE: 10,11-Dihydro-10-hydroxycarbamazepine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 10,11-Dihydro-10-hydroxycarbamazepine +CH$NAME: Licarbazepine +CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H14N2O2 +CH$EXACT_MASS: 254.105527688 +CH$SMILES: NC(=O)N1C2=CC=CC=C2C(O)CC2=C1C=CC=C2 +CH$IUPAC: InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19) +CH$LINK: CAS 30117-77-2 +CH$LINK: CHEBI 701 +CH$LINK: KEGG C07493 +CH$LINK: PUBCHEM CID:114709 +CH$LINK: INCHIKEY BMPDWHIDQYTSHX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 102704 +CH$LINK: COMPTOX DTXSID50865484 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.194 min +MS$FOCUSED_ION: BASE_PEAK 255.1138 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.1128 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7769241 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-a80d901be1b46a69dc83 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 192.0816 C14H10N+ 1 192.0808 4.12 + 194.0972 C14H12N+ 1 194.0964 3.94 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 192.0816 20836.3 209 + 194.0972 99212 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0471213166PH.txt b/UFZ/MSBNK-UFZ-WANA0471213166PH.txt new file mode 100644 index 00000000000..2be009e359a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0471213166PH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA0471213166PH +RECORD_TITLE: 10,11-Dihydro-10-hydroxycarbamazepine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 10,11-Dihydro-10-hydroxycarbamazepine +CH$NAME: Licarbazepine +CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H14N2O2 +CH$EXACT_MASS: 254.105527688 +CH$SMILES: NC(=O)N1C2=CC=CC=C2C(O)CC2=C1C=CC=C2 +CH$IUPAC: InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19) +CH$LINK: CAS 30117-77-2 +CH$LINK: CHEBI 701 +CH$LINK: KEGG C07493 +CH$LINK: PUBCHEM CID:114709 +CH$LINK: INCHIKEY BMPDWHIDQYTSHX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 102704 +CH$LINK: COMPTOX DTXSID50865484 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.193 min +MS$FOCUSED_ION: BASE_PEAK 255.1137 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.1128 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8056088 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-5b1eca9a2651a1e9132b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 167.0862 C13H11+ 1 167.0855 3.94 + 177.0704 C14H9+ 1 177.0699 2.79 + 179.0737 C13H9N+ 1 179.073 4.14 + 192.0816 C14H10N+ 1 192.0808 4.39 + 193.0894 C14H11N+ 1 193.0886 4.29 + 194.0972 C14H12N+ 1 194.0964 3.88 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 167.0862 3768.3 15 + 177.0704 1500.5 6 + 179.0737 12140.8 50 + 192.0816 60038.4 248 + 193.0894 31350.4 129 + 194.0972 241685.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0471237762PH.txt b/UFZ/MSBNK-UFZ-WANA0471237762PH.txt new file mode 100644 index 00000000000..1b1b8b5f1a8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0471237762PH.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-UFZ-WANA0471237762PH +RECORD_TITLE: 10,11-Dihydro-10-hydroxycarbamazepine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 10,11-Dihydro-10-hydroxycarbamazepine +CH$NAME: Licarbazepine +CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H14N2O2 +CH$EXACT_MASS: 254.105527688 +CH$SMILES: NC(=O)N1C2=CC=CC=C2C(O)CC2=C1C=CC=C2 +CH$IUPAC: InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19) +CH$LINK: CAS 30117-77-2 +CH$LINK: CHEBI 701 +CH$LINK: KEGG C07493 +CH$LINK: PUBCHEM CID:114709 +CH$LINK: INCHIKEY BMPDWHIDQYTSHX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 102704 +CH$LINK: COMPTOX DTXSID50865484 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.193 min +MS$FOCUSED_ION: BASE_PEAK 255.1137 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.1128 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8056088 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-41aaac0d540306753555 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 152.0628 C12H8+ 1 152.0621 4.87 + 165.0705 C13H9+ 1 165.0699 4.07 + 167.0737 C12H9N+ 1 167.073 4.6 + 167.0863 C13H11+ 1 167.0855 4.49 + 177.0703 C14H9+ 1 177.0699 2.36 + 179.0738 C13H9N+ 1 179.073 4.65 + 191.0736 C14H9N+ 1 191.073 3.29 + 192.0817 C14H10N+ 1 192.0808 4.78 + 194.0973 C14H12N+ 1 194.0964 4.51 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 152.0628 2415.6 14 + 165.0705 9762.8 58 + 167.0737 2809.1 16 + 167.0863 6806.8 40 + 177.0703 2644.9 15 + 179.0738 27306.6 162 + 191.0736 5070 30 + 192.0817 47727.9 284 + 194.0973 167865.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA047125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA047125AF82PH.txt new file mode 100644 index 00000000000..45b8a31887c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA047125AF82PH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA047125AF82PH +RECORD_TITLE: 10,11-Dihydro-10-hydroxycarbamazepine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 10,11-Dihydro-10-hydroxycarbamazepine +CH$NAME: Licarbazepine +CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H14N2O2 +CH$EXACT_MASS: 254.105527688 +CH$SMILES: NC(=O)N1C2=CC=CC=C2C(O)CC2=C1C=CC=C2 +CH$IUPAC: InChI=1S/C15H14N2O2/c16-15(19)17-12-7-3-1-5-10(12)9-14(18)11-6-2-4-8-13(11)17/h1-8,14,18H,9H2,(H2,16,19) +CH$LINK: CAS 30117-77-2 +CH$LINK: CHEBI 701 +CH$LINK: KEGG C07493 +CH$LINK: PUBCHEM CID:114709 +CH$LINK: INCHIKEY BMPDWHIDQYTSHX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 102704 +CH$LINK: COMPTOX DTXSID50865484 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.193 min +MS$FOCUSED_ION: BASE_PEAK 255.1137 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.1128 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8056088 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-b74e7ffdb24ee4aa4bb4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 152.0627 C12H8+ 1 152.0621 4.46 + 165.0706 C13H9+ 1 165.0699 4.44 + 167.0737 C12H9N+ 1 167.073 4.33 + 167.0864 C13H11+ 1 167.0855 4.95 + 177.07 C14H9+ 1 177.0699 0.81 + 179.0737 C13H9N+ 1 179.073 4.14 + 191.0735 C14H9N+ 1 191.073 2.73 + 192.0815 C14H10N+ 1 192.0808 3.83 + 193.0894 C14H11N+ 1 193.0886 3.9 + 194.0972 C14H12N+ 1 194.0964 3.96 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 152.0627 3737.1 69 + 165.0706 8520.8 158 + 167.0737 2288.6 42 + 167.0864 2445.2 45 + 177.07 1286.8 23 + 179.0737 22739.9 423 + 191.0735 4958.3 92 + 192.0815 19317.5 359 + 193.0894 42866 798 + 194.0972 53616 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA048001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA048001AD6CPH.txt new file mode 100644 index 00000000000..b8b8c2a1cae --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA048001AD6CPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA048001AD6CPH +RECORD_TITLE: Clomazone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clomazone +CH$NAME: 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14ClNO2 +CH$EXACT_MASS: 239.071306368 +CH$SMILES: CC1(C)CON(CC2=CC=CC=C2Cl)C1=O +CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +CH$LINK: CAS 89493-06-1 +CH$LINK: CHEBI 3751 +CH$LINK: KEGG C11095 +CH$LINK: PUBCHEM CID:54778 +CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 49469 +CH$LINK: COMPTOX DTXSID1032355 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.552 min +MS$FOCUSED_ION: BASE_PEAK 240.0789 +MS$FOCUSED_ION: PRECURSOR_M/Z 240.0786 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 31458138 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0090000000-a16a53c99b29ab2b8683 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 125.015 C7H6Cl+ 1 125.0153 -1.87 + 128.0703 C6H10NO2+ 1 128.0706 -2.66 + 240.0781 C12H15ClNO2+ 1 240.0786 -2.19 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 125.015 102751.2 16 + 128.0703 20306.8 3 + 240.0781 6050534 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA048003B085PH.txt b/UFZ/MSBNK-UFZ-WANA048003B085PH.txt new file mode 100644 index 00000000000..2be7515ecd9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA048003B085PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA048003B085PH +RECORD_TITLE: Clomazone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clomazone +CH$NAME: 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14ClNO2 +CH$EXACT_MASS: 239.071306368 +CH$SMILES: CC1(C)CON(CC2=CC=CC=C2Cl)C1=O +CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +CH$LINK: CAS 89493-06-1 +CH$LINK: CHEBI 3751 +CH$LINK: KEGG C11095 +CH$LINK: PUBCHEM CID:54778 +CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 49469 +CH$LINK: COMPTOX DTXSID1032355 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.552 min +MS$FOCUSED_ION: BASE_PEAK 240.0789 +MS$FOCUSED_ION: PRECURSOR_M/Z 240.0786 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 31458138 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0290000000-e1c964148b4f7846b1b5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 100.0753 C5H10NO+ 1 100.0757 -3.92 + 114.0554 C5H8NO2+ 1 114.055 3.46 + 125.0151 C7H6Cl+ 1 125.0153 -1.63 + 128.0704 C6H10NO2+ 1 128.0706 -1.83 + 240.0781 C12H15ClNO2+ 1 240.0786 -1.81 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 100.0753 10838.6 2 + 114.0554 5146.2 1 + 125.0151 1006670.2 236 + 128.0704 38984.8 9 + 240.0781 4251782.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA048005070APH.txt b/UFZ/MSBNK-UFZ-WANA048005070APH.txt new file mode 100644 index 00000000000..ea00081f6ee --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA048005070APH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA048005070APH +RECORD_TITLE: Clomazone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clomazone +CH$NAME: 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14ClNO2 +CH$EXACT_MASS: 239.071306368 +CH$SMILES: CC1(C)CON(CC2=CC=CC=C2Cl)C1=O +CH$IUPAC: InChI=1S/C12H14ClNO2/c1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h3-6H,7-8H2,1-2H3 +CH$LINK: CAS 89493-06-1 +CH$LINK: CHEBI 3751 +CH$LINK: KEGG C11095 +CH$LINK: PUBCHEM CID:54778 +CH$LINK: INCHIKEY KIEDNEWSYUYDSN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 49469 +CH$LINK: COMPTOX DTXSID1032355 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.552 min +MS$FOCUSED_ION: BASE_PEAK 240.0789 +MS$FOCUSED_ION: PRECURSOR_M/Z 240.0786 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 31458138 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004l-0950000000-b01c30332397457437e9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0646 C4H9O+ 1 73.0648 -2 + 100.0755 C5H10NO+ 1 100.0757 -1.78 + 114.0546 C5H8NO2+ 1 114.055 -3.23 + 125.015 C7H6Cl+ 1 125.0153 -1.81 + 128.0703 C6H10NO2+ 1 128.0706 -2.3 + 140.025 C10H4O+ 1 140.0257 -4.45 + 240.0782 C12H15ClNO2+ 1 240.0786 -1.75 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 73.0646 3351 1 + 100.0755 14383.3 5 + 114.0546 5024.9 2 + 125.015 2470382.5 999 + 128.0703 51539.2 20 + 140.025 4840.2 1 + 240.0782 1505323.1 608 +// diff --git a/UFZ/MSBNK-UFZ-WANA048301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA048301AD6CPH.txt new file mode 100644 index 00000000000..8c78d0952e2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA048301AD6CPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA048301AD6CPH +RECORD_TITLE: Methiocarb; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methiocarb +CH$NAME: (3,5-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H15NO2S +CH$EXACT_MASS: 225.08234972 +CH$SMILES: CNC(=O)OC1=CC(C)=C(SC)C(C)=C1 +CH$IUPAC: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) +CH$LINK: CAS 716-16-5 +CH$LINK: CHEBI 38508 +CH$LINK: KEGG C18651 +CH$LINK: PUBCHEM CID:16248 +CH$LINK: INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15417 +CH$LINK: COMPTOX DTXSID3032626 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.950 min +MS$FOCUSED_ION: BASE_PEAK 226.0902 +MS$FOCUSED_ION: PRECURSOR_M/Z 226.0896 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21131478 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0910000000-e1580be9f3881f1de305 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0647 C8H9O+ 1 121.0648 -0.91 + 169.0681 C9H13OS+ 1 169.0682 -0.55 + 226.0895 C11H16NO2S+ 1 226.0896 -0.65 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 121.0647 48321.4 144 + 169.0681 333541.2 999 + 226.0895 67279.7 201 +// diff --git a/UFZ/MSBNK-UFZ-WANA048303B085PH.txt b/UFZ/MSBNK-UFZ-WANA048303B085PH.txt new file mode 100644 index 00000000000..44cbf7ff59a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA048303B085PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA048303B085PH +RECORD_TITLE: Methiocarb; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methiocarb +CH$NAME: (3,5-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H15NO2S +CH$EXACT_MASS: 225.08234972 +CH$SMILES: CNC(=O)OC1=CC(C)=C(SC)C(C)=C1 +CH$IUPAC: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) +CH$LINK: CAS 716-16-5 +CH$LINK: CHEBI 38508 +CH$LINK: KEGG C18651 +CH$LINK: PUBCHEM CID:16248 +CH$LINK: INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15417 +CH$LINK: COMPTOX DTXSID3032626 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.950 min +MS$FOCUSED_ION: BASE_PEAK 226.0902 +MS$FOCUSED_ION: PRECURSOR_M/Z 226.0896 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21131478 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-71e4af0c72dcd6943daa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0698 C7H9+ 1 93.0699 -1.21 + 121.0647 C8H9O+ 1 121.0648 -0.78 + 122.0725 C8H10O+ 1 122.0726 -0.71 + 169.0681 C9H13OS+ 1 169.0682 -0.64 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 93.0698 1433.9 3 + 121.0647 63698.4 157 + 122.0725 3965.9 9 + 169.0681 403263.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA048305070APH.txt b/UFZ/MSBNK-UFZ-WANA048305070APH.txt new file mode 100644 index 00000000000..0f0b5dabd84 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA048305070APH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA048305070APH +RECORD_TITLE: Methiocarb; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methiocarb +CH$NAME: (3,5-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H15NO2S +CH$EXACT_MASS: 225.08234972 +CH$SMILES: CNC(=O)OC1=CC(C)=C(SC)C(C)=C1 +CH$IUPAC: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) +CH$LINK: CAS 716-16-5 +CH$LINK: CHEBI 38508 +CH$LINK: KEGG C18651 +CH$LINK: PUBCHEM CID:16248 +CH$LINK: INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15417 +CH$LINK: COMPTOX DTXSID3032626 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.950 min +MS$FOCUSED_ION: BASE_PEAK 226.0902 +MS$FOCUSED_ION: PRECURSOR_M/Z 226.0896 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21131478 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-b59ca22e6fc001753981 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0543 C7H7+ 1 91.0542 0.98 + 93.07 C7H9+ 1 93.0699 1.57 + 121.0649 C8H9O+ 1 121.0648 1.11 + 122.0728 C8H10O+ 1 122.0726 1.23 + 169.0684 C9H13OS+ 1 169.0682 1.25 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 91.0543 1995.4 5 + 93.07 6846.4 18 + 121.0649 146182.5 397 + 122.0728 16852.7 45 + 169.0684 367603.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA048311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA048311C9CFPH.txt new file mode 100644 index 00000000000..da466e80c6f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA048311C9CFPH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA048311C9CFPH +RECORD_TITLE: Methiocarb; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methiocarb +CH$NAME: (3,5-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H15NO2S +CH$EXACT_MASS: 225.08234972 +CH$SMILES: CNC(=O)OC1=CC(C)=C(SC)C(C)=C1 +CH$IUPAC: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) +CH$LINK: CAS 716-16-5 +CH$LINK: CHEBI 38508 +CH$LINK: KEGG C18651 +CH$LINK: PUBCHEM CID:16248 +CH$LINK: INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15417 +CH$LINK: COMPTOX DTXSID3032626 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.950 min +MS$FOCUSED_ION: BASE_PEAK 226.0903 +MS$FOCUSED_ION: PRECURSOR_M/Z 226.0896 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18729534 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00xr-0900000000-34e2d829e8748fbc45f3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 1 77.0386 -1.57 + 91.0542 C7H7+ 1 91.0542 -0.47 + 93.0698 C7H9+ 1 93.0699 -0.4 + 121.0647 C8H9O+ 1 121.0648 -0.51 + 122.0725 C8H10O+ 1 122.0726 -0.82 + 123.0802 C8H11O+ 1 123.0804 -2.24 + 153.0367 C8H9OS+ 1 153.0369 -1.11 + 169.0681 C9H13OS+ 1 169.0682 -0.17 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 77.0385 4693.7 7 + 91.0542 11257 18 + 93.0698 32773.8 54 + 121.0647 600900.3 999 + 122.0725 114261.2 189 + 123.0802 6301 10 + 153.0367 5429.7 9 + 169.0681 426745.5 709 +// diff --git a/UFZ/MSBNK-UFZ-WANA048313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA048313D9F1PH.txt new file mode 100644 index 00000000000..9e0a383bdc3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA048313D9F1PH.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-UFZ-WANA048313D9F1PH +RECORD_TITLE: Methiocarb; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methiocarb +CH$NAME: (3,5-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H15NO2S +CH$EXACT_MASS: 225.08234972 +CH$SMILES: CNC(=O)OC1=CC(C)=C(SC)C(C)=C1 +CH$IUPAC: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) +CH$LINK: CAS 716-16-5 +CH$LINK: CHEBI 38508 +CH$LINK: KEGG C18651 +CH$LINK: PUBCHEM CID:16248 +CH$LINK: INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15417 +CH$LINK: COMPTOX DTXSID3032626 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.950 min +MS$FOCUSED_ION: BASE_PEAK 226.0903 +MS$FOCUSED_ION: PRECURSOR_M/Z 226.0896 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18729534 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-b5d8456a49bdc41dcab1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0384 C6H5+ 1 77.0386 -1.67 + 91.0541 C7H7+ 1 91.0542 -0.97 + 93.0572 C6H7N+ 1 93.0573 -1.27 + 93.0699 C7H9+ 1 93.0699 -0.15 + 106.0651 C7H8N+ 1 106.0651 -0.12 + 107.0489 C7H7O+ 1 107.0491 -1.85 + 108.0808 C7H10N+ 1 108.0808 0.09 + 121.0648 C8H9O+ 1 121.0648 -0.26 + 122.0725 C8H10O+ 1 122.0726 -0.57 + 123.0801 C8H11O+ 1 123.0804 -3.05 + 144.0807 C10H10N+ 1 144.0808 -0.54 + 153.0369 C8H9OS+ 1 153.0369 0.19 + 154.0447 C8H10OS+ 1 154.0447 -0.02 + 169.0681 C9H13OS+ 1 169.0682 -0.08 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 77.0384 2604.7 7 + 91.0541 9911.6 29 + 93.0572 1990.5 5 + 93.0699 27015.5 80 + 106.0651 2293.6 6 + 107.0489 2024.6 6 + 108.0808 12707.3 37 + 121.0648 334123.5 999 + 122.0725 87617.7 261 + 123.0801 2843.8 8 + 144.0807 3707.8 11 + 153.0369 3435.8 10 + 154.0447 4198.2 12 + 169.0681 70948.9 212 +// diff --git a/UFZ/MSBNK-UFZ-WANA0483155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0483155BE0PH.txt new file mode 100644 index 00000000000..4af607365bc --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0483155BE0PH.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-UFZ-WANA0483155BE0PH +RECORD_TITLE: Methiocarb; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methiocarb +CH$NAME: (3,5-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H15NO2S +CH$EXACT_MASS: 225.08234972 +CH$SMILES: CNC(=O)OC1=CC(C)=C(SC)C(C)=C1 +CH$IUPAC: InChI=1S/C11H15NO2S/c1-7-5-9(14-11(13)12-3)6-8(2)10(7)15-4/h5-6H,1-4H3,(H,12,13) +CH$LINK: CAS 716-16-5 +CH$LINK: CHEBI 38508 +CH$LINK: KEGG C18651 +CH$LINK: PUBCHEM CID:16248 +CH$LINK: INCHIKEY YFBPRJGDJKVWAH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15417 +CH$LINK: COMPTOX DTXSID3032626 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.950 min +MS$FOCUSED_ION: BASE_PEAK 226.0903 +MS$FOCUSED_ION: PRECURSOR_M/Z 226.0896 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18729534 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-1900000000-029e6332964b626a01bd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0387 C6H5+ 1 77.0386 1.2 + 79.0542 C6H7+ 1 79.0542 -0.51 + 80.0498 C5H6N+ 1 80.0495 3.46 + 82.0652 C5H8N+ 1 82.0651 0.53 + 91.0544 C7H7+ 1 91.0542 1.96 + 92.0497 C6H6N+ 1 92.0495 2.04 + 93.0575 C6H7N+ 1 93.0573 1.85 + 93.0701 C7H9+ 1 93.0699 1.98 + 106.0654 C7H8N+ 1 106.0651 2.47 + 107.0493 C7H7O+ 1 107.0491 1.58 + 108.081 C7H10N+ 1 108.0808 2.07 + 116.0497 C8H6N+ 1 116.0495 1.65 + 117.0574 C8H7N+ 1 117.0573 0.92 + 118.0653 C8H8N+ 1 118.0651 1.63 + 121.065 C8H9O+ 1 121.0648 1.89 + 122.0728 C8H10O+ 1 122.0726 1.49 + 123.0806 C8H11O+ 1 123.0804 1.54 + 144.081 C10H10N+ 1 144.0808 1.9 + 153.0372 C8H9OS+ 1 153.0369 1.98 + 154.0449 C8H10OS+ 1 154.0447 1.07 + 169.0685 C9H13OS+ 1 169.0682 1.81 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 77.0387 11624.6 32 + 79.0542 1667.8 4 + 80.0498 1631 4 + 82.0652 2053.2 5 + 91.0544 27716 78 + 92.0497 5044.5 14 + 93.0575 13797.2 39 + 93.0701 55267.8 156 + 106.0654 12039.7 34 + 107.0493 6603 18 + 108.081 46061.9 130 + 116.0497 2718.7 7 + 117.0574 1574.5 4 + 118.0653 5240.2 14 + 121.065 352381.7 999 + 122.0728 142141.1 402 + 123.0806 2910.8 8 + 144.081 15918.1 45 + 153.0372 3934.6 11 + 154.0449 7518.5 21 + 169.0685 19639.1 55 +// diff --git a/UFZ/MSBNK-UFZ-WANA048711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA048711C9CFPH.txt new file mode 100644 index 00000000000..1e8426da140 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA048711C9CFPH.txt @@ -0,0 +1,122 @@ +ACCESSION: MSBNK-UFZ-WANA048711C9CFPH +RECORD_TITLE: Pendimethalin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pendimethalin +CH$NAME: 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H19N3O4 +CH$EXACT_MASS: 281.137556088 +CH$SMILES: CCC(CC)NC1=C(C(C)=C(C)C=C1[N+]([O-])=O)[N+]([O-])=O +CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 +CH$LINK: CAS 64719-41-1 +CH$LINK: CHEBI 83569 +CH$LINK: KEGG C11019 +CH$LINK: PUBCHEM CID:38479 +CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35265 +CH$LINK: COMPTOX DTXSID7024245 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.718 min +MS$FOCUSED_ION: BASE_PEAK 282.1452 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.1448 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5672277.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03dl-1970000000-beb826e8b0333cb5454d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -0.76 + 66.0339 C4H4N+ 1 66.0338 1.05 + 67.0419 C4H5N+ 1 67.0417 3.6 + 68.0494 C4H6N+ 1 68.0495 -1.55 + 71.0856 C5H11+ 1 71.0855 0.78 + 78.034 C5H4N+ 1 78.0338 1.64 + 80.0496 C5H6N+ 1 80.0495 1.94 + 91.0419 C6H5N+ 1 91.0417 2.58 + 92.0498 C6H6N+ 1 92.0495 3.78 + 93.0451 C5H5N2+ 1 93.0447 4.26 + 96.0446 C5H6NO+ 1 96.0444 2.31 + 103.0417 C7H5N+ 1 103.0417 0.27 + 105.0448 C6H5N2+ 1 105.0447 1.08 + 107.0607 C6H7N2+ 1 107.0604 3.26 + 108.0446 C6H6NO+ 1 108.0444 2.22 + 118.0528 C7H6N2+ 1 118.0525 2.36 + 119.0607 C7H7N2+ 1 119.0604 2.6 + 121.04 C6H5N2O+ 1 121.0396 2.82 + 126.0553 C6H8NO2+ 1 126.055 2.67 + 130.0526 C8H6N2+ 1 130.0525 0.65 + 131.0477 C7H5N3+ 1 131.0478 -1.07 + 134.0604 C8H8NO+ 1 134.06 2.5 + 135.0557 C7H7N2O+ 1 135.0553 3.07 + 136.0635 C7H8N2O+ 1 136.0631 3.04 + 147.0556 C8H7N2O+ 1 147.0553 2.45 + 148.051 C7H6N3O+ 1 148.0505 2.86 + 148.0635 C8H8N2O+ 1 148.0631 2.74 + 149.0588 C7H7N3O+ 1 149.0584 2.64 + 160.0509 C8H6N3O+ 1 160.0505 2.18 + 164.0584 C8H8N2O2+ 1 164.058 2.05 + 165.0666 C8H9N2O2+ 1 165.0659 4.26 + 166.0615 C7H8N3O2+ 1 166.0611 2.13 + 166.0738 C8H10N2O2+ 1 166.0737 0.92 + 177.0538 C8H7N3O2+ 2 177.0533 2.9 + 178.0615 C8H8N3O2+ 1 178.0611 1.95 + 194.0565 C8H8N3O3+ 2 194.056 2.46 + 195.0643 C8H9N3O3+ 2 195.0638 2.15 + 212.067 C8H10N3O4+ 1 212.0666 1.99 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 53.0385 1723.7 6 + 66.0339 1712 6 + 67.0419 1007.1 3 + 68.0494 2460.7 8 + 71.0856 27486.5 99 + 78.034 6065.5 21 + 80.0496 8843 31 + 91.0419 14413.8 51 + 92.0498 2752.7 9 + 93.0451 2495.2 8 + 96.0446 2528.6 9 + 103.0417 1442.8 5 + 105.0448 1807 6 + 107.0607 3184 11 + 108.0446 5084.6 18 + 118.0528 38856 139 + 119.0607 7142.7 25 + 121.04 2904.6 10 + 126.0553 3091.9 11 + 130.0526 1432.7 5 + 131.0477 2306.9 8 + 134.0604 2128.2 7 + 135.0557 4963.1 17 + 136.0635 3625.5 13 + 147.0556 12452.1 44 + 148.051 1958.3 7 + 148.0635 16740.5 60 + 149.0588 14211.7 51 + 160.0509 2252.5 8 + 164.0584 6679 24 + 165.0666 3226 11 + 166.0615 2966.4 10 + 166.0738 1464 5 + 177.0538 9065 32 + 178.0615 12103.3 43 + 194.0565 150776.5 543 + 195.0643 28467.1 102 + 212.067 277325 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA048713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA048713D9F1PH.txt new file mode 100644 index 00000000000..74731ea0d33 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA048713D9F1PH.txt @@ -0,0 +1,128 @@ +ACCESSION: MSBNK-UFZ-WANA048713D9F1PH +RECORD_TITLE: Pendimethalin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pendimethalin +CH$NAME: 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H19N3O4 +CH$EXACT_MASS: 281.137556088 +CH$SMILES: CCC(CC)NC1=C(C(C)=C(C)C=C1[N+]([O-])=O)[N+]([O-])=O +CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 +CH$LINK: CAS 64719-41-1 +CH$LINK: CHEBI 83569 +CH$LINK: KEGG C11019 +CH$LINK: PUBCHEM CID:38479 +CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35265 +CH$LINK: COMPTOX DTXSID7024245 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.718 min +MS$FOCUSED_ION: BASE_PEAK 282.1452 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.1448 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5672277.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0297-1910000000-9b617fafd470d7e55b53 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.7 + 66.0338 C4H4N+ 1 66.0338 0.12 + 66.0465 C5H6+ 1 66.0464 1 + 68.0494 C4H6N+ 1 68.0495 -0.88 + 71.0856 C5H11+ 1 71.0855 1.21 + 78.034 C5H4N+ 1 78.0338 2.43 + 80.0496 C5H6N+ 1 80.0495 1.46 + 91.0418 C6H5N+ 1 91.0417 2.16 + 92.0497 C6H6N+ 1 92.0495 2.21 + 93.0449 C5H5N2+ 1 93.0447 1.72 + 103.0418 C7H5N+ 1 103.0417 1.09 + 105.045 C6H5N2+ 1 105.0447 2.24 + 107.0607 C6H7N2+ 1 107.0604 3.33 + 108.0447 C6H6NO+ 1 108.0444 2.93 + 117.0449 C7H5N2+ 1 117.0447 1.8 + 118.0528 C7H6N2+ 1 118.0525 2.43 + 119.0606 C7H7N2+ 1 119.0604 1.96 + 120.0447 C7H6NO+ 1 120.0444 2.63 + 121.0402 C6H5N2O+ 1 121.0396 4.39 + 126.0549 C6H8NO2+ 1 126.055 -0.36 + 130.0526 C8H6N2+ 1 130.0525 0.65 + 131.0478 C7H5N3+ 1 131.0478 0.21 + 131.0608 C8H7N2+ 1 131.0604 3.33 + 134.0603 C8H8NO+ 1 134.06 2.27 + 135.0555 C7H7N2O+ 1 135.0553 1.6 + 136.0631 C7H8N2O+ 1 136.0631 -0.32 + 147.0557 C8H7N2O+ 1 147.0553 2.55 + 148.0505 C7H6N3O+ 1 148.0505 -0.33 + 148.0634 C8H8N2O+ 1 148.0631 1.81 + 149.0588 C7H7N3O+ 1 149.0584 2.95 + 160.0509 C8H6N3O+ 1 160.0505 2.37 + 164.0587 C8H8N2O2+ 1 164.058 4.38 + 165.0662 C8H9N2O2+ 1 165.0659 1.85 + 166.0608 C7H8N3O2+ 1 166.0611 -1.91 + 166.0735 C8H10N2O2+ 1 166.0737 -1.19 + 176.046 C8H6N3O2+ 2 176.0455 3.17 + 177.0537 C8H7N3O2+ 1 177.0533 2.47 + 178.0615 C8H8N3O2+ 1 178.0611 2.12 + 194.0564 C8H8N3O3+ 2 194.056 2.07 + 195.0642 C8H9N3O3+ 1 195.0638 1.76 + 212.067 C8H10N3O4+ 1 212.0666 1.92 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 53.0385 1512.6 26 + 66.0338 3180.9 55 + 66.0465 1370.4 24 + 68.0494 1234.4 21 + 71.0856 10991 192 + 78.034 3728.4 65 + 80.0496 6898.2 120 + 91.0418 16846.9 295 + 92.0497 4167.8 73 + 93.0449 1654.6 28 + 103.0418 2543.6 44 + 105.045 3079.4 53 + 107.0607 1467.1 25 + 108.0447 4369.7 76 + 117.0449 1909.9 33 + 118.0528 26539 465 + 119.0606 12140.7 212 + 120.0447 2723.7 47 + 121.0402 1470.8 25 + 126.0549 3831.4 67 + 130.0526 2921.5 51 + 131.0478 2207.8 38 + 131.0608 3085.4 54 + 134.0603 2532.3 44 + 135.0555 2759.2 48 + 136.0631 2285.7 40 + 147.0557 14291.5 250 + 148.0505 1236.7 21 + 148.0634 22112.3 387 + 149.0588 10865.5 190 + 160.0509 3316 58 + 164.0587 5666.6 99 + 165.0662 3843.8 67 + 166.0608 1445.5 25 + 166.0735 1997.4 35 + 176.046 1308.2 22 + 177.0537 15323.8 268 + 178.0615 13516.5 236 + 194.0564 57006.5 999 + 195.0642 19402.1 340 + 212.067 45941.9 805 +// diff --git a/UFZ/MSBNK-UFZ-WANA0487155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0487155BE0PH.txt new file mode 100644 index 00000000000..46e56a49e39 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0487155BE0PH.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-UFZ-WANA0487155BE0PH +RECORD_TITLE: Pendimethalin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pendimethalin +CH$NAME: 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H19N3O4 +CH$EXACT_MASS: 281.137556088 +CH$SMILES: CCC(CC)NC1=C(C(C)=C(C)C=C1[N+]([O-])=O)[N+]([O-])=O +CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 +CH$LINK: CAS 64719-41-1 +CH$LINK: CHEBI 83569 +CH$LINK: KEGG C11019 +CH$LINK: PUBCHEM CID:38479 +CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35265 +CH$LINK: COMPTOX DTXSID7024245 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.718 min +MS$FOCUSED_ION: BASE_PEAK 282.1452 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.1448 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5672277.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00ke-2900000000-3b339cb61419c63e4be6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0384 C4H5+ 1 53.0386 -3.35 + 66.0339 C4H4N+ 1 66.0338 1.16 + 66.0462 C5H6+ 1 66.0464 -3.16 + 67.0418 C4H5N+ 1 67.0417 2.12 + 71.0856 C5H11+ 1 71.0855 0.78 + 78.0339 C5H4N+ 1 78.0338 0.57 + 80.0497 C5H6N+ 1 80.0495 2.32 + 91.0419 C6H5N+ 1 91.0417 2.41 + 92.0498 C6H6N+ 1 92.0495 3.2 + 96.0447 C5H6NO+ 1 96.0444 2.95 + 103.0417 C7H5N+ 1 103.0417 0.79 + 105.0449 C6H5N2+ 1 105.0447 2.1 + 108.0448 C6H6NO+ 1 108.0444 4.13 + 117.045 C7H5N2+ 1 117.0447 2.51 + 118.0528 C7H6N2+ 1 118.0525 2.3 + 119.0607 C7H7N2+ 1 119.0604 2.47 + 120.0444 C7H6NO+ 1 120.0444 0.02 + 121.0396 C6H5N2O+ 1 121.0396 -0.59 + 126.0552 C6H8NO2+ 1 126.055 2 + 130.0528 C8H6N2+ 1 130.0525 2.06 + 131.0479 C7H5N3+ 1 131.0478 0.44 + 131.0607 C8H7N2+ 1 131.0604 2.16 + 135.0556 C7H7N2O+ 1 135.0553 2.05 + 147.0556 C8H7N2O+ 1 147.0553 2.14 + 148.0634 C8H8N2O+ 1 148.0631 1.71 + 149.0589 C7H7N3O+ 1 149.0584 3.56 + 160.0507 C8H6N3O+ 1 160.0505 1.23 + 164.0584 C8H8N2O2+ 1 164.058 2.14 + 165.0658 C8H9N2O2+ 1 165.0659 -0.09 + 176.0454 C8H6N3O2+ 1 176.0455 -0.03 + 177.0537 C8H7N3O2+ 1 177.0533 2.56 + 178.0615 C8H8N3O2+ 1 178.0611 2.04 + 194.0564 C8H8N3O3+ 2 194.056 2.07 + 195.0645 C8H9N3O3+ 2 195.0638 3.24 + 212.0674 C8H10N3O4+ 1 212.0666 3.93 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 53.0384 1677.6 86 + 66.0339 2668.7 136 + 66.0462 1242.7 63 + 67.0418 1096.5 56 + 71.0856 4458.6 228 + 78.0339 3466 177 + 80.0497 4315 221 + 91.0419 14519.2 744 + 92.0498 5588.6 286 + 96.0447 1317.3 67 + 103.0417 3183.2 163 + 105.0449 2686 137 + 108.0448 1873.5 96 + 117.045 2275.3 116 + 118.0528 11430.6 586 + 119.0607 12487.7 640 + 120.0444 2203.5 112 + 121.0396 1432.4 73 + 126.0552 2228.6 114 + 130.0528 3159.4 162 + 131.0479 1533.5 78 + 131.0607 3364.8 172 + 135.0556 2751.2 141 + 147.0556 10230.9 524 + 148.0634 19482.9 999 + 149.0589 6651.2 341 + 160.0507 3374.3 173 + 164.0584 2745.4 140 + 165.0658 1463.5 75 + 176.0454 1583.7 81 + 177.0537 8091.8 414 + 178.0615 11017.6 564 + 194.0564 14534.8 745 + 195.0645 8625.2 442 + 212.0674 4175 214 +// diff --git a/UFZ/MSBNK-UFZ-WANA0487213166PH.txt b/UFZ/MSBNK-UFZ-WANA0487213166PH.txt new file mode 100644 index 00000000000..1a141588365 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0487213166PH.txt @@ -0,0 +1,140 @@ +ACCESSION: MSBNK-UFZ-WANA0487213166PH +RECORD_TITLE: Pendimethalin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pendimethalin +CH$NAME: 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H19N3O4 +CH$EXACT_MASS: 281.137556088 +CH$SMILES: CCC(CC)NC1=C(C(C)=C(C)C=C1[N+]([O-])=O)[N+]([O-])=O +CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 +CH$LINK: CAS 64719-41-1 +CH$LINK: CHEBI 83569 +CH$LINK: KEGG C11019 +CH$LINK: PUBCHEM CID:38479 +CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35265 +CH$LINK: COMPTOX DTXSID7024245 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.728 min +MS$FOCUSED_ION: BASE_PEAK 282.1451 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.1448 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4877907 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00ke-4900000000-f42275500964d09b1205 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -2.21 + 65.0386 C5H5+ 1 65.0386 0.49 + 66.0339 C4H4N+ 1 66.0338 0.71 + 66.0464 C5H6+ 1 66.0464 0.55 + 67.0417 C4H5N+ 1 67.0417 0.64 + 68.0496 C4H6N+ 1 68.0495 2.03 + 77.0386 C6H5+ 1 77.0386 0.68 + 78.0339 C5H4N+ 1 78.0338 1.51 + 80.0496 C5H6N+ 1 80.0495 1.99 + 81.0576 C5H7N+ 1 81.0573 3.3 + 90.034 C6H4N+ 1 90.0338 2.34 + 91.0419 C6H5N+ 1 91.0417 2.48 + 92.0372 C5H4N2+ 1 92.0369 2.8 + 92.0497 C6H6N+ 1 92.0495 2.36 + 93.045 C5H5N2+ 1 93.0447 3.1 + 93.0576 C6H7N+ 1 93.0573 3.15 + 96.0446 C5H6NO+ 1 96.0444 2.47 + 96.0571 C6H8O+ 1 96.057 1.41 + 103.0419 C7H5N+ 1 103.0417 2.25 + 104.0371 C6H4N2+ 1 104.0369 2.4 + 104.0498 C7H6N+ 1 104.0495 3.1 + 105.045 C6H5N2+ 1 105.0447 2.59 + 106.0653 C7H8N+ 1 106.0651 1.96 + 110.0602 C6H8NO+ 1 110.06 1.13 + 117.0451 C7H5N2+ 1 117.0447 3.11 + 117.0575 C8H7N+ 1 117.0573 1.91 + 118.0529 C7H6N2+ 1 118.0525 2.82 + 118.0653 C8H8N+ 1 118.0651 1.83 + 119.0606 C7H7N2+ 1 119.0604 2.28 + 120.0195 C5H2N3O+ 1 120.0192 2.04 + 120.0447 C7H6NO+ 1 120.0444 2.88 + 120.0685 C7H8N2+ 1 120.0682 2.32 + 121.04 C6H5N2O+ 1 121.0396 3.01 + 122.0478 C6H6N2O+ 1 122.0475 2.92 + 126.0551 C6H8NO2+ 1 126.055 1.54 + 129.0452 C8H5N2+ 1 129.0447 3.39 + 130.0403 C7H4N3+ 1 130.04 2.45 + 130.053 C8H6N2+ 1 130.0525 3.36 + 131.0607 C8H7N2+ 1 131.0604 2.41 + 132.0558 C7H6N3+ 1 132.0556 1.61 + 133.0396 C7H5N2O+ 1 133.0396 0.04 + 135.0556 C7H7N2O+ 1 135.0553 2.42 + 147.0556 C8H7N2O+ 1 147.0553 2.37 + 148.0634 C8H8N2O+ 1 148.0631 2.14 + 160.0509 C8H6N3O+ 1 160.0505 2.2 + 178.0615 C8H8N3O2+ 1 178.0611 2.42 + 194.0564 C8H8N3O3+ 2 194.056 1.93 +PK$NUM_PEAK: 47 +PK$PEAK: m/z int. rel.int. + 53.0385 5377.2 104 + 65.0386 8879.9 172 + 66.0339 4625.4 89 + 66.0464 4039.6 78 + 67.0417 2899.3 56 + 68.0496 1882.2 36 + 77.0386 1969.5 38 + 78.0339 13026.9 253 + 80.0496 13733 267 + 81.0576 2326.9 45 + 90.034 3053.9 59 + 91.0419 35683.4 694 + 92.0372 1766.2 34 + 92.0497 24417.4 475 + 93.045 4200.3 81 + 93.0576 5534 107 + 96.0446 3072 59 + 96.0571 3352.6 65 + 103.0419 14045.3 273 + 104.0371 3561.4 69 + 104.0498 5249.9 102 + 105.045 12559.4 244 + 106.0653 3646 70 + 110.0602 2532.3 49 + 117.0451 5272.6 102 + 117.0575 3260.8 63 + 118.0529 17358.9 337 + 118.0653 2813.5 54 + 119.0606 40772.7 793 + 120.0195 4437.9 86 + 120.0447 8295.5 161 + 120.0685 5685.6 110 + 121.04 2222.8 43 + 122.0478 3258.6 63 + 126.0551 4646.6 90 + 129.0452 7581 147 + 130.0403 2339.5 45 + 130.053 6938.9 135 + 131.0607 12697.3 247 + 132.0558 6419.3 124 + 133.0396 3453 67 + 135.0556 4795.4 93 + 147.0556 20307.6 395 + 148.0634 51346.1 999 + 160.0509 7412 144 + 178.0615 20443.3 397 + 194.0564 12278.1 238 +// diff --git a/UFZ/MSBNK-UFZ-WANA0487237762PH.txt b/UFZ/MSBNK-UFZ-WANA0487237762PH.txt new file mode 100644 index 00000000000..911c7659ceb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0487237762PH.txt @@ -0,0 +1,142 @@ +ACCESSION: MSBNK-UFZ-WANA0487237762PH +RECORD_TITLE: Pendimethalin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pendimethalin +CH$NAME: 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H19N3O4 +CH$EXACT_MASS: 281.137556088 +CH$SMILES: CCC(CC)NC1=C(C(C)=C(C)C=C1[N+]([O-])=O)[N+]([O-])=O +CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 +CH$LINK: CAS 64719-41-1 +CH$LINK: CHEBI 83569 +CH$LINK: KEGG C11019 +CH$LINK: PUBCHEM CID:38479 +CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35265 +CH$LINK: COMPTOX DTXSID7024245 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.728 min +MS$FOCUSED_ION: BASE_PEAK 282.1451 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.1448 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4877907 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kg-5900000000-3fe30a84de8af1e0a2cc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.7 + 65.0386 C5H5+ 1 65.0386 0.49 + 66.0339 C4H4N+ 1 66.0338 1.4 + 66.0464 C5H6+ 1 66.0464 0.43 + 67.0416 C4H5N+ 1 67.0417 -0.15 + 68.0495 C4H6N+ 1 68.0495 0.8 + 77.0388 C6H5+ 1 77.0386 2.26 + 78.034 C5H4N+ 1 78.0338 1.81 + 80.0497 C5H6N+ 1 80.0495 2.28 + 81.0572 C5H7N+ 1 81.0573 -0.75 + 90.034 C6H4N+ 1 90.0338 1.41 + 91.0419 C6H5N+ 1 91.0417 2.73 + 91.0545 C7H7+ 1 91.0542 3.12 + 92.0371 C5H4N2+ 1 92.0369 1.64 + 92.0498 C6H6N+ 1 92.0495 3.02 + 93.0451 C5H5N2+ 1 93.0447 4.33 + 93.0577 C6H7N+ 1 93.0573 4.05 + 96.0448 C5H6NO+ 1 96.0444 4.14 + 96.0573 C6H8O+ 1 96.057 3.24 + 103.0419 C7H5N+ 1 103.0417 2.76 + 104.0372 C6H4N2+ 1 104.0369 3.35 + 104.0498 C7H6N+ 1 104.0495 3.18 + 105.045 C6H5N2+ 1 105.0447 2.81 + 106.0656 C7H8N+ 1 106.0651 4.26 + 110.06 C6H8NO+ 1 110.06 -0.68 + 117.0451 C7H5N2+ 1 117.0447 3.5 + 117.0576 C8H7N+ 1 117.0573 2.17 + 118.0528 C7H6N2+ 1 118.0525 1.98 + 118.0656 C8H8N+ 1 118.0651 3.64 + 119.0607 C7H7N2+ 1 119.0604 2.41 + 120.0192 C5H2N3O+ 1 120.0192 -0.44 + 120.0447 C7H6NO+ 1 120.0444 2.69 + 120.0686 C7H8N2+ 1 120.0682 3.53 + 121.0393 C6H5N2O+ 1 121.0396 -2.66 + 122.0476 C6H6N2O+ 1 122.0475 0.79 + 126.0551 C6H8NO2+ 1 126.055 0.99 + 129.0451 C8H5N2+ 1 129.0447 3.27 + 130.0404 C7H4N3+ 1 130.04 3.27 + 130.0528 C8H6N2+ 1 130.0525 1.96 + 131.0607 C8H7N2+ 1 131.0604 2.18 + 132.0558 C7H6N3+ 1 132.0556 1.15 + 133.0402 C7H5N2O+ 1 133.0396 4.17 + 135.0559 C7H7N2O+ 1 135.0553 4.56 + 147.0557 C8H7N2O+ 1 147.0553 2.99 + 148.0635 C8H8N2O+ 1 148.0631 2.56 + 160.0509 C8H6N3O+ 1 160.0505 2.49 + 178.0617 C8H8N3O2+ 2 178.0611 3.27 + 194.0568 C8H8N3O3+ 2 194.056 4.14 +PK$NUM_PEAK: 48 +PK$PEAK: m/z int. rel.int. + 53.0385 2445.9 99 + 65.0386 8682.2 353 + 66.0339 1984.7 80 + 66.0464 2492.6 101 + 67.0416 1436.5 58 + 68.0495 1180.3 48 + 77.0388 2521 102 + 78.034 6313.7 257 + 80.0497 7496.9 305 + 81.0572 1082.3 44 + 90.034 2015.2 82 + 91.0419 16381.4 667 + 91.0545 2860 116 + 92.0371 1169.7 47 + 92.0498 19162.3 781 + 93.0451 1508.6 61 + 93.0577 2978.5 121 + 96.0448 2235.1 91 + 96.0573 1667 67 + 103.0419 8469.4 345 + 104.0372 1517.6 61 + 104.0498 4946.9 201 + 105.045 10360.2 422 + 106.0656 1959.9 79 + 110.06 1743.2 71 + 117.0451 2369.9 96 + 117.0576 2176.4 88 + 118.0528 5626 229 + 118.0656 2266.1 92 + 119.0607 21329.6 869 + 120.0192 2281.8 93 + 120.0447 3958.5 161 + 120.0686 4766.6 194 + 121.0393 1747.1 71 + 122.0476 1259.2 51 + 126.0551 1114.6 45 + 129.0451 3448.3 140 + 130.0404 1572.1 64 + 130.0528 2495.5 101 + 131.0607 5513.6 224 + 132.0558 2214.7 90 + 133.0402 1715.7 69 + 135.0559 1630.9 66 + 147.0557 6590.3 268 + 148.0635 24506.1 999 + 160.0509 2337.5 95 + 178.0617 5912.7 241 + 194.0568 1530.8 62 +// diff --git a/UFZ/MSBNK-UFZ-WANA048725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA048725AF82PH.txt new file mode 100644 index 00000000000..0311fa09561 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA048725AF82PH.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-UFZ-WANA048725AF82PH +RECORD_TITLE: Pendimethalin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pendimethalin +CH$NAME: 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H19N3O4 +CH$EXACT_MASS: 281.137556088 +CH$SMILES: CCC(CC)NC1=C(C(C)=C(C)C=C1[N+]([O-])=O)[N+]([O-])=O +CH$IUPAC: InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3 +CH$LINK: CAS 64719-41-1 +CH$LINK: CHEBI 83569 +CH$LINK: KEGG C11019 +CH$LINK: PUBCHEM CID:38479 +CH$LINK: INCHIKEY CHIFOSRWCNZCFN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35265 +CH$LINK: COMPTOX DTXSID7024245 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.728 min +MS$FOCUSED_ION: BASE_PEAK 282.1451 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.1448 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4877907 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kg-8900000000-8dca2e9b9b289a1f52c7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -2.35 + 65.0386 C5H5+ 1 65.0386 -0.09 + 66.0338 C4H4N+ 1 66.0338 -0.1 + 66.0463 C5H6+ 1 66.0464 -1.42 + 77.0387 C6H5+ 1 77.0386 1.17 + 78.0339 C5H4N+ 1 78.0338 1.51 + 80.0496 C5H6N+ 1 80.0495 1.7 + 90.034 C6H4N+ 1 90.0338 1.5 + 91.0419 C6H5N+ 1 91.0417 2.56 + 91.0544 C7H7+ 1 91.0542 2.2 + 92.0497 C6H6N+ 1 92.0495 2.11 + 93.0451 C5H5N2+ 1 93.0447 4.57 + 93.0575 C6H7N+ 1 93.0573 1.75 + 103.0418 C7H5N+ 1 103.0417 1.65 + 104.0495 C7H6N+ 1 104.0495 -0.12 + 105.045 C6H5N2+ 1 105.0447 2.95 + 117.0449 C7H5N2+ 1 117.0447 1.09 + 118.0529 C7H6N2+ 1 118.0525 2.57 + 118.0653 C8H8N+ 1 118.0651 1.31 + 119.0606 C7H7N2+ 1 119.0604 1.96 + 120.0685 C7H8N2+ 1 120.0682 2.83 + 129.045 C8H5N2+ 1 129.0447 2.44 + 130.0402 C7H4N3+ 1 130.04 1.74 + 131.0607 C8H7N2+ 1 131.0604 2.29 + 147.0556 C8H7N2O+ 1 147.0553 2.37 + 148.0635 C8H8N2O+ 1 148.0631 2.35 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 53.0385 1759.2 142 + 65.0386 7869.8 638 + 66.0338 1933.8 156 + 66.0463 2217.9 179 + 77.0387 1433.5 116 + 78.0339 3489.9 283 + 80.0496 4074.4 330 + 90.034 1673.3 135 + 91.0419 7150.2 580 + 91.0544 2869.5 232 + 92.0497 12313.2 999 + 93.0451 1483.3 120 + 93.0575 2880 233 + 103.0418 4781.6 387 + 104.0495 3201 259 + 105.045 7650.5 620 + 117.0449 2526.5 204 + 118.0529 1751 142 + 118.0653 1279.9 103 + 119.0606 11333.7 919 + 120.0685 3280.6 266 + 129.045 3408.1 276 + 130.0402 1604.9 130 + 131.0607 3700.4 300 + 147.0556 2531.4 205 + 148.0635 10013.4 812 +// diff --git a/UFZ/MSBNK-UFZ-WANA048801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA048801AD6CPH.txt new file mode 100644 index 00000000000..2ab926a5116 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA048801AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA048801AD6CPH +RECORD_TITLE: Boscalid; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Boscalid +CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H12Cl2N2O +CH$EXACT_MASS: 342.032668364 +CH$SMILES: ClC1=CC=C(C=C1)C1=CC=CC=C1NC(=O)C1=CC=CN=C1Cl +CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +CH$LINK: CAS 54494-12-1 +CH$LINK: CHEBI 81822 +CH$LINK: KEGG C18547 +CH$LINK: PUBCHEM CID:213013 +CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184713 +CH$LINK: COMPTOX DTXSID6034392 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.205 min +MS$FOCUSED_ION: BASE_PEAK 404.1248 +MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9241315 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0009000000-97b4c637c638dfcb0b16 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 307.0626 C18H12ClN2O+ 1 307.0633 -2.03 + 343.0397 C18H13Cl2N2O+ 1 343.0399 -0.74 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 307.0626 3628.3 10 + 343.0397 351938 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA048803B085PH.txt b/UFZ/MSBNK-UFZ-WANA048803B085PH.txt new file mode 100644 index 00000000000..310f6b2f58f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA048803B085PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA048803B085PH +RECORD_TITLE: Boscalid; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Boscalid +CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H12Cl2N2O +CH$EXACT_MASS: 342.032668364 +CH$SMILES: ClC1=CC=C(C=C1)C1=CC=CC=C1NC(=O)C1=CC=CN=C1Cl +CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +CH$LINK: CAS 54494-12-1 +CH$LINK: CHEBI 81822 +CH$LINK: KEGG C18547 +CH$LINK: PUBCHEM CID:213013 +CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184713 +CH$LINK: COMPTOX DTXSID6034392 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.205 min +MS$FOCUSED_ION: BASE_PEAK 404.1248 +MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9241315 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0009000000-80dec55eda25a01b289f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 139.9896 C6H3ClNO+ 2 139.9898 -0.89 + 307.0629 C18H12ClN2O+ 1 307.0633 -1.13 + 343.0396 C18H13Cl2N2O+ 1 343.0399 -1 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 139.9896 33337.3 102 + 307.0629 66552.2 204 + 343.0396 325659 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA048805070APH.txt b/UFZ/MSBNK-UFZ-WANA048805070APH.txt new file mode 100644 index 00000000000..bc2622513c1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA048805070APH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA048805070APH +RECORD_TITLE: Boscalid; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Boscalid +CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H12Cl2N2O +CH$EXACT_MASS: 342.032668364 +CH$SMILES: ClC1=CC=C(C=C1)C1=CC=CC=C1NC(=O)C1=CC=CN=C1Cl +CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +CH$LINK: CAS 54494-12-1 +CH$LINK: CHEBI 81822 +CH$LINK: KEGG C18547 +CH$LINK: PUBCHEM CID:213013 +CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184713 +CH$LINK: COMPTOX DTXSID6034392 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.205 min +MS$FOCUSED_ION: BASE_PEAK 404.1248 +MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9241315 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0109000000-afba78430608ee1b4e18 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 139.9898 C6H3ClNO+ 2 139.9898 0.31 + 272.0944 C18H12N2O+ 1 272.0944 -0.22 + 307.0633 C18H12ClN2O+ 1 307.0633 -0.04 + 343.0398 C18H13Cl2N2O+ 1 343.0399 -0.29 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 139.9898 86234.5 281 + 272.0944 2387.3 7 + 307.0633 305679.7 999 + 343.0398 149635.8 489 +// diff --git a/UFZ/MSBNK-UFZ-WANA048811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA048811C9CFPH.txt new file mode 100644 index 00000000000..2580c5f9aa3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA048811C9CFPH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA048811C9CFPH +RECORD_TITLE: Boscalid; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Boscalid +CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H12Cl2N2O +CH$EXACT_MASS: 342.032668364 +CH$SMILES: ClC1=CC=C(C=C1)C1=CC=CC=C1NC(=O)C1=CC=CN=C1Cl +CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +CH$LINK: CAS 54494-12-1 +CH$LINK: CHEBI 81822 +CH$LINK: KEGG C18547 +CH$LINK: PUBCHEM CID:213013 +CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184713 +CH$LINK: COMPTOX DTXSID6034392 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.206 min +MS$FOCUSED_ION: BASE_PEAK 404.1245 +MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8692095 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0219000000-06197ed219ef4d2cd62e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.0337 C5H4N+ 1 78.0338 -1.58 + 96.0442 C5H6NO+ 1 96.0444 -2.46 + 111.9944 C5H3ClN+ 2 111.9949 -3.96 + 114.0105 C5H5ClN+ 2 114.0105 -0.27 + 139.9897 C6H3ClNO+ 2 139.9898 -0.76 + 271.0864 C18H11N2O+ 1 271.0866 -0.87 + 272.0942 C18H12N2O+ 1 272.0944 -0.69 + 289.0525 C18H10ClN2+ 1 289.0527 -0.85 + 307.063 C18H12ClN2O+ 1 307.0633 -0.71 + 343.0397 C18H13Cl2N2O+ 1 343.0399 -0.78 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 78.0337 4846.8 5 + 96.0442 5553.1 5 + 111.9944 2296.4 2 + 114.0105 23563.5 24 + 139.9897 218562.4 229 + 271.0864 65732.3 68 + 272.0942 65481.1 68 + 289.0525 10333.8 10 + 307.063 953044.9 999 + 343.0397 63052.6 66 +// diff --git a/UFZ/MSBNK-UFZ-WANA048813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA048813D9F1PH.txt new file mode 100644 index 00000000000..bec5df0e7c0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA048813D9F1PH.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-UFZ-WANA048813D9F1PH +RECORD_TITLE: Boscalid; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Boscalid +CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H12Cl2N2O +CH$EXACT_MASS: 342.032668364 +CH$SMILES: ClC1=CC=C(C=C1)C1=CC=CC=C1NC(=O)C1=CC=CN=C1Cl +CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +CH$LINK: CAS 54494-12-1 +CH$LINK: CHEBI 81822 +CH$LINK: KEGG C18547 +CH$LINK: PUBCHEM CID:213013 +CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184713 +CH$LINK: COMPTOX DTXSID6034392 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.206 min +MS$FOCUSED_ION: BASE_PEAK 404.1245 +MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8692095 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0ab9-0379000000-db221447a4c4b57faf5e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.0337 C5H4N+ 1 78.0338 -2.17 + 94.0288 C5H4NO+ 2 94.0287 0.45 + 96.0443 C5H6NO+ 1 96.0444 -0.87 + 111.9947 C5H3ClN+ 2 111.9949 -1.44 + 112.0394 C2H9ClN2O+ 1 112.0398 -3.7 + 114.0104 C5H5ClN+ 2 114.0105 -1.28 + 130.0048 C5H5ClNO+ 1 130.0054 -4.53 + 139.9896 C6H3ClNO+ 2 139.9898 -0.87 + 230.0359 C13H9ClNO+ 1 230.0367 -3.71 + 243.0913 C17H11N2+ 1 243.0917 -1.46 + 244.1003 C17H12N2+ 1 244.0995 3.18 + 253.0761 C18H9N2+ 1 253.076 0.11 + 254.084 C18H10N2+ 1 254.0838 0.48 + 264.0567 C17H11ClN+ 1 264.0575 -2.98 + 271.0864 C18H11N2O+ 1 271.0866 -0.87 + 272.0941 C18H12N2O+ 1 272.0944 -1.03 + 279.0689 C17H12ClN2+ 1 279.0684 2.03 + 289.0525 C18H10ClN2+ 1 289.0527 -0.64 + 305.0465 C18H10ClN2O+ 1 305.0476 -3.83 + 307.063 C18H12ClN2O+ 1 307.0633 -0.81 + 343.0401 C18H13Cl2N2O+ 1 343.0399 0.56 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 78.0337 11884 26 + 94.0288 2731.2 6 + 96.0443 17824.2 39 + 111.9947 5090.9 11 + 112.0394 2925.8 6 + 114.0104 28234.9 62 + 130.0048 1610.7 3 + 139.9896 123631 275 + 230.0359 1549.4 3 + 243.0913 5957.5 13 + 244.1003 2236.1 4 + 253.0761 1732.5 3 + 254.084 5688.6 12 + 264.0567 2515.6 5 + 271.0864 162534.9 361 + 272.0941 158573 353 + 279.0689 1774.9 3 + 289.0525 32387.4 72 + 305.0465 1955 4 + 307.063 448579.3 999 + 343.0401 3802.6 8 +// diff --git a/UFZ/MSBNK-UFZ-WANA0488155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0488155BE0PH.txt new file mode 100644 index 00000000000..06cd99e5fbd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0488155BE0PH.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-UFZ-WANA0488155BE0PH +RECORD_TITLE: Boscalid; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Boscalid +CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H12Cl2N2O +CH$EXACT_MASS: 342.032668364 +CH$SMILES: ClC1=CC=C(C=C1)C1=CC=CC=C1NC(=O)C1=CC=CN=C1Cl +CH$IUPAC: InChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23) +CH$LINK: CAS 54494-12-1 +CH$LINK: CHEBI 81822 +CH$LINK: KEGG C18547 +CH$LINK: PUBCHEM CID:213013 +CH$LINK: INCHIKEY WYEMLYFITZORAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184713 +CH$LINK: COMPTOX DTXSID6034392 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.206 min +MS$FOCUSED_ION: BASE_PEAK 404.1245 +MS$FOCUSED_ION: PRECURSOR_M/Z 343.0399 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8692095 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-1292000000-71ee603477de963accae +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.0339 C5H4N+ 1 78.0338 0.67 + 94.0288 C5H4NO+ 2 94.0287 0.93 + 96.0445 C5H6NO+ 2 96.0444 1.52 + 111.995 C5H3ClN+ 1 111.9949 1.15 + 112.0395 C2H9ClN2O+ 1 112.0398 -2.75 + 114.0106 C5H5ClN+ 1 114.0105 1.27 + 130.0056 C5H5ClNO+ 2 130.0054 1.34 + 139.99 C6H3ClNO+ 2 139.9898 1.31 + 230.037 C13H9ClNO+ 2 230.0367 1.13 + 243.0919 C17H11N2+ 1 243.0917 0.93 + 244.1 C17H12N2+ 1 244.0995 1.93 + 253.0763 C18H9N2+ 1 253.076 1.2 + 254.0842 C18H10N2+ 1 254.0838 1.5 + 264.0577 C17H11ClN+ 1 264.0575 0.83 + 271.0869 C18H11N2O+ 1 271.0866 1.04 + 272.0947 C18H12N2O+ 1 272.0944 0.88 + 279.0692 C17H12ClN2+ 1 279.0684 3.13 + 289.0529 C18H10ClN2+ 1 289.0527 0.84 + 305.0478 C18H10ClN2O+ 1 305.0476 0.48 + 307.0636 C18H12ClN2O+ 1 307.0633 0.98 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 78.0339 29640.1 129 + 94.0288 7055.2 30 + 96.0445 40985.8 179 + 111.995 14460.5 63 + 112.0395 6716.1 29 + 114.0106 30603.5 133 + 130.0056 4584.8 20 + 139.99 93624.4 409 + 230.037 2571.1 11 + 243.0919 21984.4 96 + 244.1 10028.8 43 + 253.0763 11701.2 51 + 254.0842 20163.8 88 + 264.0577 3775.1 16 + 271.0869 218822.2 956 + 272.0947 228461.1 999 + 279.0692 3436.2 15 + 289.0529 51003.3 223 + 305.0478 2860.5 12 + 307.0636 165982.3 725 +// diff --git a/UFZ/MSBNK-UFZ-WANA048911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA048911C9CFPH.txt new file mode 100644 index 00000000000..f6d413d6e41 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA048911C9CFPH.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-UFZ-WANA048911C9CFPH +RECORD_TITLE: Prothioconazole-desthio; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prothioconazole-desthio +CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol +CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15Cl2N3O +CH$EXACT_MASS: 311.05921746 +CH$SMILES: OC(CN1C=NC=N1)(CC1=CC=CC=C1Cl)C1(Cl)CC1 +CH$IUPAC: InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 +CH$LINK: CAS 120983-64-4 +CH$LINK: CHEBI 177046 +CH$LINK: PUBCHEM CID:119361 +CH$LINK: INCHIKEY HHUQPWODPBDTLI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 106612 +CH$LINK: COMPTOX DTXSID3044338 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.799 min +MS$FOCUSED_ION: BASE_PEAK 312.0673 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.0665 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20752244 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9402000000-2a0849aedef5a32695a0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -3.16 + 67.0539 C5H7+ 1 67.0542 -4.41 + 70.0398 C2H4N3+ 1 70.04 -3.06 + 83.0491 C5H7O+ 1 83.0491 -0.4 + 98.0597 C5H8NO+ 1 98.06 -3.05 + 101.0152 C5H6Cl+ 1 101.0153 -0.26 + 113.0151 C6H6Cl+ 1 113.0153 -1.25 + 125.0151 C7H6Cl+ 1 125.0153 -1.27 + 129.0702 C10H9+ 1 129.0699 2.15 + 139.0308 C8H8Cl+ 1 139.0309 -0.84 + 142.0776 C11H10+ 1 142.0777 -0.56 + 143.0852 C11H11+ 1 143.0855 -2.05 + 144.0931 C11H12+ 1 144.0934 -1.72 + 149.0149 C9H6Cl+ 1 149.0153 -2.46 + 151.0308 C9H8Cl+ 1 151.0309 -0.82 + 153.0697 C12H9+ 1 153.0699 -1.17 + 154.0774 C12H10+ 1 154.0777 -1.77 + 155.0254 C8H8ClO+ 1 155.0258 -2.45 + 158.9758 C7H5Cl2+ 1 158.9763 -2.82 + 163.0307 C10H8Cl+ 1 163.0309 -1.22 + 165.0464 C10H10Cl+ 1 165.0466 -0.85 + 177.0463 C11H10Cl+ 1 177.0466 -1.18 + 179.0622 C11H12Cl+ 1 179.0622 -0.3 + 189.0465 C12H10Cl+ 1 189.0466 -0.51 + 196.9914 C10H7Cl2+ 1 196.9919 -2.62 + 207.0569 C12H12ClO+ 2 207.0571 -0.89 + 225.0232 C12H11Cl2+ 1 225.0232 -0.06 + 312.0661 C14H16Cl2N3O+ 1 312.0665 -1.19 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 65.0384 4842.1 2 + 67.0539 7630.6 3 + 70.0398 2028674.6 999 + 83.0491 8923.3 4 + 98.0597 3600 1 + 101.0152 5469.4 2 + 113.0151 9158.7 4 + 125.0151 621093.9 305 + 129.0702 3740.1 1 + 139.0308 69301.7 34 + 142.0776 10052.8 4 + 143.0852 5233.8 2 + 144.0931 10565.4 5 + 149.0149 4553.9 2 + 151.0308 67331.1 33 + 153.0697 21999.7 10 + 154.0774 31368.8 15 + 155.0254 15828.8 7 + 158.9758 11507.2 5 + 163.0307 12630.2 6 + 165.0464 10611.5 5 + 177.0463 28067.1 13 + 179.0622 11640.2 5 + 189.0465 93386.9 45 + 196.9914 5056.8 2 + 207.0569 9522.3 4 + 225.0232 9855.6 4 + 312.0661 632531.5 311 +// diff --git a/UFZ/MSBNK-UFZ-WANA048913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA048913D9F1PH.txt new file mode 100644 index 00000000000..26ba661688a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA048913D9F1PH.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-UFZ-WANA048913D9F1PH +RECORD_TITLE: Prothioconazole-desthio; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prothioconazole-desthio +CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol +CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15Cl2N3O +CH$EXACT_MASS: 311.05921746 +CH$SMILES: OC(CN1C=NC=N1)(CC1=CC=CC=C1Cl)C1(Cl)CC1 +CH$IUPAC: InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 +CH$LINK: CAS 120983-64-4 +CH$LINK: CHEBI 177046 +CH$LINK: PUBCHEM CID:119361 +CH$LINK: INCHIKEY HHUQPWODPBDTLI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 106612 +CH$LINK: COMPTOX DTXSID3044338 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.799 min +MS$FOCUSED_ION: BASE_PEAK 312.0673 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.0665 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20752244 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9500000000-1df9f2bb4c9229f59fc0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0571 C3H7N+ 1 57.0573 -4 + 65.0384 C5H5+ 1 65.0386 -2.45 + 67.0541 C5H7+ 1 67.0542 -2.13 + 70.0398 C2H4N3+ 1 70.04 -2.74 + 70.0649 C4H8N+ 1 70.0651 -2.92 + 83.049 C5H7O+ 1 83.0491 -1.69 + 85.0883 C5H11N+ 1 85.0886 -3.13 + 98.0602 C5H8NO+ 2 98.06 1.39 + 101.015 C5H6Cl+ 1 101.0153 -2.6 + 115.0548 C9H7+ 1 115.0542 4.95 + 125.0151 C7H6Cl+ 1 125.0153 -0.91 + 139.0308 C8H8Cl+ 1 139.0309 -0.73 + 142.0775 C11H10+ 1 142.0777 -1.53 + 143.0851 C11H11+ 1 143.0855 -3.01 + 144.0929 C11H12+ 1 144.0934 -3.31 + 149.0149 C9H6Cl+ 1 149.0153 -2.56 + 151.0308 C9H8Cl+ 1 151.0309 -0.92 + 153.0698 C12H9+ 1 153.0699 -0.47 + 154.0776 C12H10+ 1 154.0777 -0.77 + 155.0259 C8H8ClO+ 2 155.0258 0.6 + 158.9759 C7H5Cl2+ 1 158.9763 -2.63 + 163.0309 C10H8Cl+ 1 163.0309 -0.01 + 165.0464 C10H10Cl+ 1 165.0466 -0.75 + 177.0464 C11H10Cl+ 1 177.0466 -1.09 + 179.062 C11H12Cl+ 1 179.0622 -1.41 + 189.0465 C12H10Cl+ 1 189.0466 -0.03 + 312.0662 C14H16Cl2N3O+ 1 312.0665 -0.8 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 57.0571 2406.5 3 + 65.0384 3524 5 + 67.0541 2426.8 3 + 70.0398 620961.4 999 + 70.0649 56787 91 + 83.049 3895 6 + 85.0883 2526.6 4 + 98.0602 3291 5 + 101.015 3204.1 5 + 115.0548 1612.7 2 + 125.0151 302522.8 486 + 139.0308 24541.7 39 + 142.0775 7343.7 11 + 143.0851 2148.2 3 + 144.0929 2696.6 4 + 149.0149 4095.6 6 + 151.0308 28026.9 45 + 153.0698 11309.7 18 + 154.0776 19425.2 31 + 155.0259 5770.7 9 + 158.9759 4657.2 7 + 163.0309 6163.3 9 + 165.0464 2736.6 4 + 177.0464 10049.7 16 + 179.062 2652.7 4 + 189.0465 19350.4 31 + 312.0662 24103.5 38 +// diff --git a/UFZ/MSBNK-UFZ-WANA0489155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0489155BE0PH.txt new file mode 100644 index 00000000000..66dfd42c4fb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0489155BE0PH.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-UFZ-WANA0489155BE0PH +RECORD_TITLE: Prothioconazole-desthio; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prothioconazole-desthio +CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol +CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15Cl2N3O +CH$EXACT_MASS: 311.05921746 +CH$SMILES: OC(CN1C=NC=N1)(CC1=CC=CC=C1Cl)C1(Cl)CC1 +CH$IUPAC: InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 +CH$LINK: CAS 120983-64-4 +CH$LINK: CHEBI 177046 +CH$LINK: PUBCHEM CID:119361 +CH$LINK: INCHIKEY HHUQPWODPBDTLI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 106612 +CH$LINK: COMPTOX DTXSID3044338 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.799 min +MS$FOCUSED_ION: BASE_PEAK 312.0673 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.0665 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20752244 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00fr-9700000000-cf649ba510e661ba5f31 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.057 C3H7N+ 1 57.0573 -4.8 + 65.0384 C5H5+ 1 65.0386 -2.57 + 67.054 C5H7+ 1 67.0542 -2.7 + 70.0399 C2H4N3+ 1 70.04 -1.43 + 70.065 C4H8N+ 1 70.0651 -1.51 + 83.0493 C5H7O+ 2 83.0491 2.26 + 85.0885 C5H11N+ 1 85.0886 -1.34 + 98.06 C5H8NO+ 1 98.06 -0.64 + 101.0149 C5H6Cl+ 1 101.0153 -3.88 + 115.0542 C9H7+ 1 115.0542 -0.42 + 125.0153 C7H6Cl+ 1 125.0153 0.31 + 129.0696 C10H9+ 1 129.0699 -2.46 + 139.031 C8H8Cl+ 1 139.0309 0.59 + 142.0777 C11H10+ 1 142.0777 0.19 + 144.0932 C11H12+ 1 144.0934 -1.3 + 149.0153 C9H6Cl+ 1 149.0153 0.61 + 151.031 C9H8Cl+ 1 151.0309 0.69 + 153.07 C12H9+ 1 153.0699 0.62 + 154.0778 C12H10+ 1 154.0777 0.31 + 155.0258 C8H8ClO+ 2 155.0258 -0.19 + 158.976 C7H5Cl2+ 1 158.9763 -1.86 + 163.0314 C10H8Cl+ 1 163.0309 3.17 + 165.0461 C10H10Cl+ 1 165.0466 -2.7 + 177.0464 C11H10Cl+ 1 177.0466 -1.09 + 189.0464 C12H10Cl+ 1 189.0466 -1.08 + 312.0665 C14H16Cl2N3O+ 1 312.0665 -0.02 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 57.057 1399.8 4 + 65.0384 3002.7 9 + 67.054 1116.3 3 + 70.0399 331208.7 999 + 70.065 45976.8 138 + 83.0493 1454.5 4 + 85.0885 1964 5 + 98.06 2902.3 8 + 101.0149 1693 5 + 115.0542 2032.9 6 + 125.0153 220399.8 664 + 129.0696 1370.6 4 + 139.031 13743.1 41 + 142.0777 7257.3 21 + 144.0932 2407.8 7 + 149.0153 2775 8 + 151.031 12234.6 36 + 153.07 9108.1 27 + 154.0778 15444.8 46 + 155.0258 1411.5 4 + 158.976 3563.3 10 + 163.0314 2986.6 9 + 165.0461 1950.9 5 + 177.0464 3231.8 9 + 189.0464 4408 13 + 312.0665 1213.3 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA0489213166PH.txt b/UFZ/MSBNK-UFZ-WANA0489213166PH.txt new file mode 100644 index 00000000000..cd30482a156 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0489213166PH.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-UFZ-WANA0489213166PH +RECORD_TITLE: Prothioconazole-desthio; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prothioconazole-desthio +CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol +CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15Cl2N3O +CH$EXACT_MASS: 311.05921746 +CH$SMILES: OC(CN1C=NC=N1)(CC1=CC=CC=C1Cl)C1(Cl)CC1 +CH$IUPAC: InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 +CH$LINK: CAS 120983-64-4 +CH$LINK: CHEBI 177046 +CH$LINK: PUBCHEM CID:119361 +CH$LINK: INCHIKEY HHUQPWODPBDTLI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 106612 +CH$LINK: COMPTOX DTXSID3044338 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.738 min +MS$FOCUSED_ION: BASE_PEAK 312.0677 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.0665 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 46590036 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00fr-7900000000-ece508c9af7c898d93de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.74 + 67.0539 C5H7+ 1 67.0542 -4.18 + 70.0398 C2H4N3+ 1 70.04 -1.98 + 74.9996 C3H4Cl+ 1 74.9996 -0.49 + 103.0542 C8H7+ 1 103.0542 -0.15 + 115.0543 C9H7+ 1 115.0542 0.46 + 116.0621 C9H8+ 1 116.0621 0 + 125.0153 C7H6Cl+ 1 125.0153 0.09 + 128.0619 C10H8+ 1 128.0621 -0.8 + 129.07 C10H9+ 1 129.0699 0.74 + 130.0776 C10H10+ 1 130.0777 -0.55 + 137.0153 C8H6Cl+ 1 137.0153 0.08 + 139.0309 C8H8Cl+ 1 139.0309 0.29 + 141.0702 C11H9+ 1 141.0699 1.95 + 142.0776 C11H10+ 1 142.0777 -0.54 + 143.0855 C11H11+ 1 143.0855 -0.11 + 144.0936 C11H12+ 1 144.0934 2 + 149.0149 C9H6Cl+ 1 149.0153 -2.13 + 151.031 C9H8Cl+ 1 151.0309 0.71 + 152.062 C12H8+ 1 152.0621 -0.55 + 153.07 C12H9+ 1 153.0699 0.74 + 154.0778 C12H10+ 1 154.0777 0.33 + 155.0605 C10H7N2+ 1 155.0604 0.55 + 155.0862 C12H11+ 1 155.0855 4.05 + 158.9766 C7H5Cl2+ 1 158.9763 1.9 + 162.0234 C10H7Cl+ 1 162.0231 2.01 + 163.031 C10H8Cl+ 1 163.0309 0.79 + 177.0464 C11H10Cl+ 1 177.0466 -0.71 + 189.0462 C12H10Cl+ 1 189.0466 -1.75 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 65.0385 112206 11 + 67.0539 49309.4 5 + 70.0398 9684630 999 + 74.9996 39777.8 4 + 103.0542 233272.8 24 + 115.0543 134490.5 13 + 116.0621 200485.5 20 + 125.0153 8305234 856 + 128.0619 91970.3 9 + 129.07 75517.5 7 + 130.0776 60829.6 6 + 137.0153 84246.9 8 + 139.0309 341921.5 35 + 141.0702 75076.4 7 + 142.0776 263765.9 27 + 143.0855 32858.9 3 + 144.0936 55234.2 5 + 149.0149 81631.8 8 + 151.031 219916.9 22 + 152.062 65367.5 6 + 153.07 332965 34 + 154.0778 445977.4 46 + 155.0605 44032.3 4 + 155.0862 37575.8 3 + 158.9766 46400.2 4 + 162.0234 69363 7 + 163.031 76075.4 7 + 177.0464 33795.1 3 + 189.0462 63909.4 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA0489237762PH.txt b/UFZ/MSBNK-UFZ-WANA0489237762PH.txt new file mode 100644 index 00000000000..06139e6e89a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0489237762PH.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-UFZ-WANA0489237762PH +RECORD_TITLE: Prothioconazole-desthio; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prothioconazole-desthio +CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol +CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15Cl2N3O +CH$EXACT_MASS: 311.05921746 +CH$SMILES: OC(CN1C=NC=N1)(CC1=CC=CC=C1Cl)C1(Cl)CC1 +CH$IUPAC: InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 +CH$LINK: CAS 120983-64-4 +CH$LINK: CHEBI 177046 +CH$LINK: PUBCHEM CID:119361 +CH$LINK: INCHIKEY HHUQPWODPBDTLI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 106612 +CH$LINK: COMPTOX DTXSID3044338 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.738 min +MS$FOCUSED_ION: BASE_PEAK 312.0677 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.0665 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 46590036 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00fr-7900000000-321c33005ab1561b4412 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0383 C5H5+ 1 65.0386 -3.5 + 67.0542 C5H7+ 1 67.0542 -0.76 + 70.0398 C2H4N3+ 1 70.04 -2.2 + 74.9995 C3H4Cl+ 1 74.9996 -2.02 + 89.0386 C7H5+ 1 89.0386 0.55 + 103.0542 C8H7+ 1 103.0542 -0.22 + 115.0542 C9H7+ 1 115.0542 -0.07 + 116.0621 C9H8+ 1 116.0621 0.33 + 125.0152 C7H6Cl+ 1 125.0153 -0.28 + 128.0621 C10H8+ 1 128.0621 0.27 + 129.0697 C10H9+ 1 129.0699 -1.74 + 137.0152 C8H6Cl+ 1 137.0153 -0.36 + 139.031 C8H8Cl+ 1 139.0309 0.4 + 141.0701 C11H9+ 1 141.0699 1.41 + 142.0776 C11H10+ 1 142.0777 -0.65 + 149.0152 C9H6Cl+ 1 149.0153 -0.29 + 151.0309 C9H8Cl+ 1 151.0309 -0.1 + 152.062 C12H8+ 1 152.0621 -0.35 + 153.0699 C12H9+ 1 153.0699 0.14 + 154.0777 C12H10+ 1 154.0777 -0.07 + 155.0605 C10H7N2+ 1 155.0604 0.94 + 155.0856 C12H11+ 1 155.0855 0.51 + 158.9764 C7H5Cl2+ 1 158.9763 1.03 + 162.0229 C10H7Cl+ 1 162.0231 -0.91 + 163.0303 C10H8Cl+ 1 163.0309 -3.43 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 65.0383 67124.7 8 + 67.0542 35393.5 4 + 70.0398 7586999 999 + 74.9995 50496.2 6 + 89.0386 101861.9 13 + 103.0542 302466.2 39 + 115.0542 154708.5 20 + 116.0621 244867.9 32 + 125.0152 7213261.5 949 + 128.0621 86258.7 11 + 129.0697 102642.1 13 + 137.0152 63568.8 8 + 139.031 177101.1 23 + 141.0701 112909.3 14 + 142.0776 215622.3 28 + 149.0152 91364.9 12 + 151.0309 101616.8 13 + 152.062 82536.1 10 + 153.0699 294721.1 38 + 154.0777 304299.7 40 + 155.0605 40807.3 5 + 155.0856 36512 4 + 158.9764 42021.9 5 + 162.0229 58844.4 7 + 163.0303 33689.2 4 +// diff --git a/UFZ/MSBNK-UFZ-WANA048925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA048925AF82PH.txt new file mode 100644 index 00000000000..bef4919daf2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA048925AF82PH.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-UFZ-WANA048925AF82PH +RECORD_TITLE: Prothioconazole-desthio; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prothioconazole-desthio +CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol +CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H15Cl2N3O +CH$EXACT_MASS: 311.05921746 +CH$SMILES: OC(CN1C=NC=N1)(CC1=CC=CC=C1Cl)C1(Cl)CC1 +CH$IUPAC: InChI=1S/C14H15Cl2N3O/c15-12-4-2-1-3-11(12)7-14(20,13(16)5-6-13)8-19-10-17-9-18-19/h1-4,9-10,20H,5-8H2 +CH$LINK: CAS 120983-64-4 +CH$LINK: CHEBI 177046 +CH$LINK: PUBCHEM CID:119361 +CH$LINK: INCHIKEY HHUQPWODPBDTLI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 106612 +CH$LINK: COMPTOX DTXSID3044338 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.738 min +MS$FOCUSED_ION: BASE_PEAK 312.0677 +MS$FOCUSED_ION: PRECURSOR_M/Z 312.0665 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 46590036 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00b9-6900000000-5da829cbab4a7315a23e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -1.97 + 70.0398 C2H4N3+ 1 70.04 -1.98 + 74.9995 C3H4Cl+ 1 74.9996 -1.81 + 89.0386 C7H5+ 1 89.0386 -0.13 + 103.0542 C8H7+ 1 103.0542 -0.22 + 115.0543 C9H7+ 1 115.0542 0.26 + 116.062 C9H8+ 1 116.0621 -0.13 + 125.0153 C7H6Cl+ 1 125.0153 0.03 + 128.062 C10H8+ 1 128.0621 -0.44 + 129.07 C10H9+ 1 129.0699 1.1 + 130.0776 C10H10+ 1 130.0777 -0.79 + 137.0152 C8H6Cl+ 1 137.0153 -0.25 + 139.0309 C8H8Cl+ 1 139.0309 0.07 + 141.07 C11H9+ 1 141.0699 0.55 + 142.0777 C11H10+ 1 142.0777 0.32 + 149.0153 C9H6Cl+ 1 149.0153 0.22 + 151.0315 C9H8Cl+ 1 151.0309 4.15 + 152.0619 C12H8+ 1 152.0621 -0.75 + 153.07 C12H9+ 1 153.0699 0.54 + 154.0779 C12H10+ 1 154.0777 1.12 + 155.0603 C10H7N2+ 1 155.0604 -0.73 + 155.0855 C12H11+ 1 155.0855 0.02 + 158.9761 C7H5Cl2+ 1 158.9763 -0.98 + 162.0231 C10H7Cl+ 1 162.0231 0.32 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 65.0384 29903.3 11 + 70.0398 2426139.8 956 + 74.9995 15458.8 6 + 89.0386 123639.7 48 + 103.0542 104767.7 41 + 115.0543 61932.9 24 + 116.062 91724.6 36 + 125.0153 2535200.5 999 + 128.062 50330.8 19 + 129.07 36314 14 + 130.0776 11549.6 4 + 137.0152 22109.5 8 + 139.0309 23379.8 9 + 141.07 64542.8 25 + 142.0777 69412.6 27 + 149.0153 23531.6 9 + 151.0315 11664.3 4 + 152.0619 39197.9 15 + 153.07 108718.4 42 + 154.0779 72923.2 28 + 155.0603 18442.9 7 + 155.0855 9482.1 3 + 158.9761 12701.9 5 + 162.0231 23073.5 9 +// diff --git a/UFZ/MSBNK-UFZ-WANA049411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA049411C9CFPH.txt new file mode 100644 index 00000000000..0d31169f47a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA049411C9CFPH.txt @@ -0,0 +1,165 @@ +ACCESSION: MSBNK-UFZ-WANA049411C9CFPH +RECORD_TITLE: Testosterone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Testosterone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H28O2 +CH$EXACT_MASS: 288.208930136 +CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O +CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 +CH$LINK: CAS 58-22-0 +CH$LINK: CHEBI 17347 +CH$LINK: KEGG D00075 +CH$LINK: LIPIDMAPS LMST02020002 +CH$LINK: PUBCHEM CID:6013 +CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N +CH$LINK: CHEMSPIDER 5791 +CH$LINK: COMPTOX DTXSID8022371 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.385 min +MS$FOCUSED_ION: BASE_PEAK 289.2163 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27703704 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052k-8960000000-a8376f9494d2e424c0d1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0539 C6H7+ 1 79.0542 -3.89 + 81.0697 C6H9+ 1 81.0699 -2.53 + 83.0489 C5H7O+ 1 83.0491 -2.7 + 91.0539 C7H7+ 1 91.0542 -3.07 + 93.0697 C7H9+ 1 93.0699 -2.04 + 95.0854 C7H11+ 1 95.0855 -1.7 + 97.0646 C6H9O+ 1 97.0648 -2.39 + 105.0696 C8H9+ 1 105.0699 -2.82 + 107.0853 C8H11+ 1 107.0855 -2.21 + 109.0645 C7H9O+ 1 109.0648 -2.73 + 111.08 C7H11O+ 1 111.0804 -4.19 + 119.0852 C9H11+ 1 119.0855 -3.02 + 121.0645 C8H9O+ 1 121.0648 -2.53 + 121.1009 C9H13+ 1 121.1012 -2.22 + 123.0801 C8H11O+ 1 123.0804 -2.8 + 131.0852 C10H11+ 1 131.0855 -2.54 + 133.1008 C10H13+ 1 133.1012 -2.95 + 135.0802 C9H11O+ 1 135.0804 -1.94 + 135.1166 C10H15+ 1 135.1168 -1.9 + 137.0957 C9H13O+ 1 137.0961 -2.7 + 143.085 C11H11+ 1 143.0855 -3.55 + 145.1009 C11H13+ 1 145.1012 -2.03 + 147.1165 C11H15+ 1 147.1168 -2.32 + 149.1319 C11H17+ 1 149.1325 -3.82 + 151.1115 C10H15O+ 1 151.1117 -1.91 + 157.1007 C12H13+ 1 157.1012 -3.31 + 159.1164 C12H15+ 1 159.1168 -2.42 + 161.1321 C12H17+ 1 161.1325 -2.21 + 163.1114 C11H15O+ 1 163.1117 -2.32 + 163.1478 C12H19+ 1 163.1481 -1.82 + 171.1165 C13H15+ 1 171.1168 -1.65 + 173.1322 C13H17+ 1 173.1325 -1.79 + 175.1112 C12H15O+ 1 175.1117 -3.19 + 175.1476 C13H19+ 1 175.1481 -3.24 + 177.127 C12H17O+ 1 177.1274 -2.45 + 183.1168 C14H15+ 1 183.1168 0.04 + 185.1321 C14H17+ 1 185.1325 -2.16 + 187.1477 C14H19+ 1 187.1481 -2.28 + 189.1269 C13H17O+ 1 189.1274 -2.51 + 189.1634 C14H21+ 1 189.1638 -1.75 + 191.1437 C13H19O+ 1 191.143 3.21 + 197.1321 C15H17+ 1 197.1325 -1.75 + 199.1478 C15H19+ 1 199.1481 -1.71 + 201.1635 C15H21+ 1 201.1638 -1.6 + 211.1473 C16H19+ 1 211.1481 -3.72 + 213.1634 C16H21+ 1 213.1638 -1.87 + 215.1434 C15H19O+ 1 215.143 1.89 + 217.1578 C15H21O+ 1 217.1587 -4.14 + 219.1734 C15H23O+ 1 219.1743 -4.16 + 225.1635 C17H21+ 1 225.1638 -1.26 + 227.1793 C17H23+ 1 227.1794 -0.63 + 229.1577 C16H21O+ 1 229.1587 -4.37 + 229.1945 C17H25+ 1 229.1951 -2.47 + 231.174 C16H23O+ 1 231.1743 -1.61 + 243.2103 C18H27+ 1 243.2107 -1.85 + 245.1901 C17H25O+ 1 245.19 0.52 + 253.1945 C19H25+ 1 253.1951 -2.37 + 271.205 C19H27O+ 1 271.2056 -2.35 + 289.2155 C19H29O2+ 1 289.2162 -2.29 +PK$NUM_PEAK: 59 +PK$PEAK: m/z int. rel.int. + 79.0539 18025.8 8 + 81.0697 46223.5 21 + 83.0489 96369.9 44 + 91.0539 4676.5 2 + 93.0697 48303.1 22 + 95.0854 55889.5 25 + 97.0646 2175763.5 999 + 105.0696 20428.1 9 + 107.0853 39428.1 18 + 109.0645 1512510.9 694 + 111.08 5884.6 2 + 119.0852 20927.5 9 + 121.0645 17798.9 8 + 121.1009 49405.7 22 + 123.0801 145082.4 66 + 131.0852 24699.2 11 + 133.1008 26653 12 + 135.0802 5956.2 2 + 135.1166 31254.9 14 + 137.0957 8089.1 3 + 143.085 10955.8 5 + 145.1009 49172.2 22 + 147.1165 64494.9 29 + 149.1319 24454.3 11 + 151.1115 4870.4 2 + 157.1007 31723.1 14 + 159.1164 58587.5 26 + 161.1321 51591.2 23 + 163.1114 24764.7 11 + 163.1478 23729.8 10 + 171.1165 40421.4 18 + 173.1322 28986.7 13 + 175.1112 15355.8 7 + 175.1476 72297 33 + 177.127 41456.9 19 + 183.1168 12522.3 5 + 185.1321 23227 10 + 187.1477 69165 31 + 189.1269 24064.5 11 + 189.1634 52833.7 24 + 191.1437 7131.6 3 + 197.1321 34959.4 16 + 199.1478 40142.9 18 + 201.1635 37317.8 17 + 211.1473 18864.2 8 + 213.1634 55101.1 25 + 215.1434 10827.4 4 + 217.1578 17050.7 7 + 219.1734 12343.7 5 + 225.1635 15075.1 6 + 227.1793 18271 8 + 229.1577 5333.2 2 + 229.1945 7868.6 3 + 231.174 5412.3 2 + 243.2103 9633.1 4 + 245.1901 12959 5 + 253.1945 251489.9 115 + 271.205 242205.5 111 + 289.2155 1371247.4 629 +// diff --git a/UFZ/MSBNK-UFZ-WANA049413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA049413D9F1PH.txt new file mode 100644 index 00000000000..ed72df48c0e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA049413D9F1PH.txt @@ -0,0 +1,175 @@ +ACCESSION: MSBNK-UFZ-WANA049413D9F1PH +RECORD_TITLE: Testosterone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Testosterone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H28O2 +CH$EXACT_MASS: 288.208930136 +CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O +CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 +CH$LINK: CAS 58-22-0 +CH$LINK: CHEBI 17347 +CH$LINK: KEGG D00075 +CH$LINK: LIPIDMAPS LMST02020002 +CH$LINK: PUBCHEM CID:6013 +CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N +CH$LINK: CHEMSPIDER 5791 +CH$LINK: COMPTOX DTXSID8022371 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.385 min +MS$FOCUSED_ION: BASE_PEAK 289.2163 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27703704 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052b-7910000000-733715520b44c92511e6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0539 C5H7+ 1 67.0542 -4.41 + 69.0696 C5H9+ 1 69.0699 -4.5 + 79.0541 C6H7+ 1 79.0542 -2.05 + 81.0697 C6H9+ 1 81.0699 -2.53 + 83.0489 C5H7O+ 1 83.0491 -2.33 + 83.0856 C6H11+ 1 83.0855 0.32 + 91.0541 C7H7+ 1 91.0542 -1.22 + 93.0697 C7H9+ 1 93.0699 -1.71 + 95.0854 C7H11+ 1 95.0855 -1.46 + 97.0646 C6H9O+ 1 97.0648 -1.92 + 105.0697 C8H9+ 1 105.0699 -2.1 + 107.0493 C7H7O+ 1 107.0491 1.5 + 107.0853 C8H11+ 1 107.0855 -1.85 + 109.0645 C7H9O+ 1 109.0648 -2.38 + 111.0802 C7H11O+ 1 111.0804 -2.13 + 119.0852 C9H11+ 1 119.0855 -2.38 + 121.0646 C8H9O+ 1 121.0648 -1.52 + 121.1009 C9H13+ 1 121.1012 -2.09 + 123.0802 C8H11O+ 1 123.0804 -2.31 + 129.0696 C10H9+ 1 129.0699 -1.99 + 131.0852 C10H11+ 1 131.0855 -2.42 + 133.1009 C10H13+ 1 133.1012 -1.81 + 135.0805 C9H11O+ 1 135.0804 0.77 + 135.1166 C10H15+ 1 135.1168 -2.01 + 137.0959 C9H13O+ 1 137.0961 -1.59 + 143.0852 C11H11+ 1 143.0855 -2.59 + 145.1009 C11H13+ 1 145.1012 -2.24 + 147.1165 C11H15+ 1 147.1168 -2 + 149.0957 C10H13O+ 1 149.0961 -2.54 + 149.1322 C11H17+ 1 149.1325 -2.08 + 151.1114 C10H15O+ 1 151.1117 -2.31 + 157.1009 C12H13+ 1 157.1012 -2.05 + 159.1165 C12H15+ 1 159.1168 -2.13 + 161.0961 C11H13O+ 1 161.0961 0.02 + 161.1321 C12H17+ 1 161.1325 -2.11 + 163.1114 C11H15O+ 1 163.1117 -2.23 + 163.1477 C12H19+ 1 163.1481 -2.38 + 169.101 C13H13+ 1 169.1012 -0.86 + 171.1164 C13H15+ 1 171.1168 -2.36 + 173.1321 C13H17+ 1 173.1325 -1.97 + 175.1114 C12H15O+ 1 175.1117 -1.71 + 175.1479 C13H19+ 1 175.1481 -1.5 + 177.127 C12H17O+ 1 177.1274 -2.36 + 183.1162 C14H15+ 1 183.1168 -3.46 + 185.1323 C14H17+ 1 185.1325 -1.01 + 187.1477 C14H19+ 1 187.1481 -2.04 + 189.1272 C13H17O+ 1 189.1274 -0.98 + 189.1633 C14H21+ 1 189.1638 -2.64 + 191.1423 C13H19O+ 1 191.143 -3.98 + 197.1321 C15H17+ 1 197.1325 -1.67 + 199.1477 C15H19+ 1 199.1481 -2.02 + 201.1635 C15H21+ 1 201.1638 -1.6 + 211.1476 C16H19+ 1 211.1481 -2.49 + 213.1632 C16H21+ 1 213.1638 -2.52 + 215.1424 C15H19O+ 1 215.143 -2.93 + 217.1587 C15H21O+ 1 217.1587 -0.14 + 219.1744 C15H23O+ 1 219.1743 0.23 + 225.164 C17H21+ 1 225.1638 0.91 + 227.1791 C17H23+ 1 227.1794 -1.44 + 229.194 C17H25+ 1 229.1951 -4.6 + 245.1891 C17H25O+ 1 245.19 -3.52 + 253.1947 C19H25+ 1 253.1951 -1.59 + 271.205 C19H27O+ 1 271.2056 -2.23 + 289.2157 C19H29O2+ 1 289.2162 -1.87 +PK$NUM_PEAK: 64 +PK$PEAK: m/z int. rel.int. + 67.0539 9201.9 5 + 69.0696 5976.1 3 + 79.0541 22898.8 14 + 81.0697 48760.5 29 + 83.0489 65211.9 40 + 83.0856 3847.9 2 + 91.0541 8074.6 4 + 93.0697 56565.3 34 + 95.0854 63646.2 39 + 97.0646 1627905.5 999 + 105.0697 37049.4 22 + 107.0493 3090.9 1 + 107.0853 49016.3 30 + 109.0645 1380649.6 847 + 111.0802 6835.9 4 + 119.0852 33785.4 20 + 121.0646 18584.5 11 + 121.1009 43445.8 26 + 123.0802 153888.3 94 + 129.0696 3716.9 2 + 131.0852 21284 13 + 133.1009 35565.6 21 + 135.0805 3590 2 + 135.1166 21820.8 13 + 137.0959 10362.4 6 + 143.0852 14586.6 8 + 145.1009 42932.8 26 + 147.1165 60379 37 + 149.0957 10028.3 6 + 149.1322 23619.3 14 + 151.1114 5180.1 3 + 157.1009 23092.3 14 + 159.1165 50861 31 + 161.0961 5553.4 3 + 161.1321 46703.8 28 + 163.1114 23921.3 14 + 163.1477 15045 9 + 169.101 2725.6 1 + 171.1164 24648.4 15 + 173.1321 22484.3 13 + 175.1114 8902.4 5 + 175.1479 41653.4 25 + 177.127 32148.1 19 + 183.1162 11279.4 6 + 185.1323 17851 10 + 187.1477 46456.1 28 + 189.1272 13728.7 8 + 189.1633 20450 12 + 191.1423 6799.3 4 + 197.1321 23724.4 14 + 199.1477 32622.2 20 + 201.1635 20508.1 12 + 211.1476 13818.8 8 + 213.1632 42173.7 25 + 215.1424 8312.6 5 + 217.1587 8294.5 5 + 219.1744 2877.1 1 + 225.164 6047.2 3 + 227.1791 15812.6 9 + 229.194 4015.8 2 + 245.1891 4427.2 2 + 253.1947 107515.5 65 + 271.205 69483.2 42 + 289.2157 158019.2 96 +// diff --git a/UFZ/MSBNK-UFZ-WANA0494155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0494155BE0PH.txt new file mode 100644 index 00000000000..f2be89a77c5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0494155BE0PH.txt @@ -0,0 +1,165 @@ +ACCESSION: MSBNK-UFZ-WANA0494155BE0PH +RECORD_TITLE: Testosterone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Testosterone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H28O2 +CH$EXACT_MASS: 288.208930136 +CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O +CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 +CH$LINK: CAS 58-22-0 +CH$LINK: CHEBI 17347 +CH$LINK: KEGG D00075 +CH$LINK: LIPIDMAPS LMST02020002 +CH$LINK: PUBCHEM CID:6013 +CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N +CH$LINK: CHEMSPIDER 5791 +CH$LINK: COMPTOX DTXSID8022371 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.385 min +MS$FOCUSED_ION: BASE_PEAK 289.2163 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27703704 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052b-7900000000-d180e1809c746483dbd5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -3.73 + 69.0696 C5H9+ 1 69.0699 -4.5 + 79.054 C6H7+ 1 79.0542 -2.83 + 81.0697 C6H9+ 1 81.0699 -2.53 + 83.0489 C5H7O+ 1 83.0491 -2.52 + 83.0852 C6H11+ 1 83.0855 -4 + 91.054 C7H7+ 1 91.0542 -2.15 + 93.0697 C7H9+ 1 93.0699 -1.71 + 95.0854 C7H11+ 1 95.0855 -1.3 + 97.0646 C6H9O+ 1 97.0648 -1.92 + 105.0697 C8H9+ 1 105.0699 -2.1 + 107.0853 C8H11+ 1 107.0855 -1.71 + 109.0645 C7H9O+ 1 109.0648 -2.31 + 111.0801 C7H11O+ 1 111.0804 -3.09 + 117.0694 C9H9+ 1 117.0699 -3.73 + 119.0853 C9H11+ 1 119.0855 -2.06 + 121.0644 C8H9O+ 1 121.0648 -2.9 + 121.1009 C9H13+ 1 121.1012 -2.09 + 123.0801 C8H11O+ 1 123.0804 -2.37 + 129.0695 C10H9+ 1 129.0699 -2.94 + 131.0853 C10H11+ 1 131.0855 -1.95 + 133.1009 C10H13+ 1 133.1012 -2.15 + 135.1165 C10H15+ 1 135.1168 -2.23 + 137.0958 C9H13O+ 1 137.0961 -2.04 + 143.0852 C11H11+ 1 143.0855 -2.05 + 145.1009 C11H13+ 1 145.1012 -1.82 + 147.1165 C11H15+ 1 147.1168 -2.32 + 149.0956 C10H13O+ 1 149.0961 -3.36 + 149.1322 C11H17+ 1 149.1325 -1.78 + 151.1115 C10H15O+ 1 151.1117 -1.6 + 155.086 C12H11+ 1 155.0855 3.06 + 157.1008 C12H13+ 1 157.1012 -2.34 + 159.1165 C12H15+ 1 159.1168 -2.22 + 161.0955 C11H13O+ 1 161.0961 -3.86 + 161.1321 C12H17+ 1 161.1325 -2.49 + 163.1115 C11H15O+ 1 163.1117 -1.58 + 163.1476 C12H19+ 1 163.1481 -3.41 + 169.1013 C13H13+ 1 169.1012 0.49 + 171.1166 C13H15+ 1 171.1168 -1.38 + 173.1322 C13H17+ 1 173.1325 -1.44 + 175.1114 C12H15O+ 1 175.1117 -1.8 + 175.1478 C13H19+ 1 175.1481 -1.76 + 177.1271 C12H17O+ 1 177.1274 -1.5 + 183.1162 C14H15+ 1 183.1168 -3.29 + 185.132 C14H17+ 1 185.1325 -2.33 + 187.1478 C14H19+ 1 187.1481 -1.63 + 189.1267 C13H17O+ 1 189.1274 -3.72 + 189.1634 C14H21+ 1 189.1638 -2.15 + 197.1321 C15H17+ 1 197.1325 -1.67 + 199.1478 C15H19+ 1 199.1481 -1.56 + 201.1268 C14H17O+ 1 201.1274 -2.77 + 201.1637 C15H21+ 1 201.1638 -0.61 + 211.1477 C16H19+ 1 211.1481 -1.98 + 213.1634 C16H21+ 1 213.1638 -1.94 + 227.1789 C17H23+ 1 227.1794 -2.38 + 245.1902 C17H25O+ 1 245.19 1.02 + 253.1947 C19H25+ 1 253.1951 -1.59 + 271.2056 C19H27O+ 1 271.2056 -0.32 + 289.216 C19H29O2+ 1 289.2162 -0.82 +PK$NUM_PEAK: 59 +PK$PEAK: m/z int. rel.int. + 67.054 10224.4 7 + 69.0696 9689.4 7 + 79.054 31253.4 23 + 81.0697 62545.8 47 + 83.0489 51256 39 + 83.0852 2615.3 1 + 91.054 15562.9 11 + 93.0697 63938.4 48 + 95.0854 67210.9 51 + 97.0646 1311298.2 999 + 105.0697 44133.4 33 + 107.0853 53721.3 40 + 109.0645 1234910.8 940 + 111.0801 7163.3 5 + 117.0694 5863.6 4 + 119.0853 41279.7 31 + 121.0644 15653.5 11 + 121.1009 36533 27 + 123.0801 148275.2 112 + 129.0695 3022.9 2 + 131.0853 19599.8 14 + 133.1009 35008 26 + 135.1165 19078.1 14 + 137.0958 8383.2 6 + 143.0852 13227.4 10 + 145.1009 34278 26 + 147.1165 45471.2 34 + 149.0956 9647.9 7 + 149.1322 14226.5 10 + 151.1115 2828.7 2 + 155.086 2829.7 2 + 157.1008 20405.8 15 + 159.1165 40574 30 + 161.0955 6367.5 4 + 161.1321 28557.3 21 + 163.1115 13959.4 10 + 163.1476 5295.5 4 + 169.1013 5641.7 4 + 171.1166 19093.5 14 + 173.1322 11788.8 8 + 175.1114 8329 6 + 175.1478 22371.7 17 + 177.1271 14581 11 + 183.1162 7542.9 5 + 185.132 11899.5 9 + 187.1478 25305.6 19 + 189.1267 6555.8 4 + 189.1634 5675.6 4 + 197.1321 19695.8 15 + 199.1478 15454.1 11 + 201.1268 2161.8 1 + 201.1637 10560.8 8 + 211.1477 14078.8 10 + 213.1634 19828.6 15 + 227.1789 5811.9 4 + 245.1902 1993.7 1 + 253.1947 26317 20 + 271.2056 13700.6 10 + 289.216 13478.7 10 +// diff --git a/UFZ/MSBNK-UFZ-WANA0494213166PH.txt b/UFZ/MSBNK-UFZ-WANA0494213166PH.txt new file mode 100644 index 00000000000..67805929b9b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0494213166PH.txt @@ -0,0 +1,159 @@ +ACCESSION: MSBNK-UFZ-WANA0494213166PH +RECORD_TITLE: Testosterone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Testosterone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H28O2 +CH$EXACT_MASS: 288.208930136 +CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O +CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 +CH$LINK: CAS 58-22-0 +CH$LINK: CHEBI 17347 +CH$LINK: KEGG D00075 +CH$LINK: LIPIDMAPS LMST02020002 +CH$LINK: PUBCHEM CID:6013 +CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N +CH$LINK: CHEMSPIDER 5791 +CH$LINK: COMPTOX DTXSID8022371 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.403 min +MS$FOCUSED_ION: BASE_PEAK 289.2162 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22066992 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052b-7900000000-7591a154f4987650f747 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0539 C5H7+ 1 67.0542 -4.86 + 69.0696 C5H9+ 1 69.0699 -4.39 + 77.0383 C6H5+ 1 77.0386 -3.78 + 79.054 C6H7+ 1 79.0542 -3.15 + 81.0696 C6H9+ 1 81.0699 -3.04 + 83.0489 C5H7O+ 1 83.0491 -2.94 + 91.054 C7H7+ 1 91.0542 -3 + 93.0696 C7H9+ 1 93.0699 -2.54 + 95.0488 C6H7O+ 1 95.0491 -3.46 + 95.0853 C7H11+ 1 95.0855 -2.1 + 97.0645 C6H9O+ 1 97.0648 -2.62 + 105.0696 C8H9+ 1 105.0699 -2.55 + 107.049 C7H7O+ 1 107.0491 -0.86 + 107.0852 C8H11+ 1 107.0855 -2.65 + 109.0645 C7H9O+ 1 109.0648 -2.95 + 111.0802 C7H11O+ 1 111.0804 -2 + 117.0695 C9H9+ 1 117.0699 -3.2 + 119.0852 C9H11+ 1 119.0855 -2.7 + 121.0645 C8H9O+ 1 121.0648 -2.4 + 121.1009 C9H13+ 1 121.1012 -2.59 + 123.0801 C8H11O+ 1 123.0804 -2.92 + 129.0695 C10H9+ 1 129.0699 -3.16 + 131.0852 C10H11+ 1 131.0855 -2.64 + 133.1009 C10H13+ 1 133.1012 -2.25 + 135.0803 C9H11O+ 1 135.0804 -0.79 + 135.1165 C10H15+ 1 135.1168 -2.77 + 137.0956 C9H13O+ 1 137.0961 -3.9 + 143.0852 C11H11+ 1 143.0855 -2.46 + 145.1008 C11H13+ 1 145.1012 -2.64 + 147.0807 C10H11O+ 1 147.0804 1.5 + 147.1165 C11H15+ 1 147.1168 -2.3 + 149.0957 C10H13O+ 1 149.0961 -2.93 + 149.132 C11H17+ 1 149.1325 -3.19 + 155.0853 C12H11+ 1 155.0855 -1.55 + 157.1009 C12H13+ 1 157.1012 -1.55 + 159.1164 C12H15+ 1 159.1168 -2.88 + 161.0959 C11H13O+ 1 161.0961 -1.46 + 161.132 C12H17+ 1 161.1325 -2.75 + 163.1114 C11H15O+ 1 163.1117 -2 + 169.1008 C13H13+ 1 169.1012 -2.23 + 171.1162 C13H15+ 1 171.1168 -3.8 + 173.1321 C13H17+ 1 173.1325 -2.43 + 175.1118 C12H15O+ 1 175.1117 0.61 + 175.1477 C13H19+ 1 175.1481 -2.4 + 177.1268 C12H17O+ 1 177.1274 -3.1 + 183.1165 C14H15+ 1 183.1168 -2.03 + 185.1322 C14H17+ 1 185.1325 -1.59 + 187.1478 C14H19+ 1 187.1481 -1.81 + 197.1318 C15H17+ 1 197.1325 -3.45 + 199.1478 C15H19+ 1 199.1481 -1.49 + 201.1276 C14H17O+ 1 201.1274 1.02 + 201.1635 C15H21+ 1 201.1638 -1.45 + 211.1478 C16H19+ 1 211.1481 -1.39 + 213.1634 C16H21+ 1 213.1638 -1.79 + 227.1792 C17H23+ 1 227.1794 -0.85 + 253.1949 C19H25+ 1 253.1951 -0.78 +PK$NUM_PEAK: 56 +PK$PEAK: m/z int. rel.int. + 67.0539 30666 15 + 69.0696 22587.1 11 + 77.0383 6404.4 3 + 79.054 101084.3 52 + 81.0696 151816.1 78 + 83.0489 78640 40 + 91.054 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16536.2 8 + 227.1792 6702.6 3 + 253.1949 10133.6 5 +// diff --git a/UFZ/MSBNK-UFZ-WANA0494237762PH.txt b/UFZ/MSBNK-UFZ-WANA0494237762PH.txt new file mode 100644 index 00000000000..12cf63035e1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0494237762PH.txt @@ -0,0 +1,145 @@ +ACCESSION: MSBNK-UFZ-WANA0494237762PH +RECORD_TITLE: Testosterone; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Testosterone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H28O2 +CH$EXACT_MASS: 288.208930136 +CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O +CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 +CH$LINK: CAS 58-22-0 +CH$LINK: CHEBI 17347 +CH$LINK: KEGG D00075 +CH$LINK: LIPIDMAPS LMST02020002 +CH$LINK: PUBCHEM CID:6013 +CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N +CH$LINK: CHEMSPIDER 5791 +CH$LINK: COMPTOX DTXSID8022371 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.403 min +MS$FOCUSED_ION: BASE_PEAK 289.2162 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22066992 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052b-8900000000-bb2d23e3b381f9c64e7b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0539 C5H7+ 1 67.0542 -4.75 + 69.0333 C4H5O+ 1 69.0335 -2.5 + 69.0696 C5H9+ 1 69.0699 -4.5 + 77.0383 C6H5+ 1 77.0386 -3.48 + 79.054 C6H7+ 1 79.0542 -3.15 + 81.0696 C6H9+ 1 81.0699 -3.04 + 83.0489 C5H7O+ 1 83.0491 -3.12 + 91.054 C7H7+ 1 91.0542 -2.75 + 93.0697 C7H9+ 1 93.0699 -2.38 + 95.049 C6H7O+ 1 95.0491 -1.13 + 95.0853 C7H11+ 1 95.0855 -2.26 + 97.0645 C6H9O+ 1 97.0648 -2.54 + 105.0696 C8H9+ 1 105.0699 -2.48 + 107.0491 C7H7O+ 1 107.0491 -0.64 + 107.0853 C8H11+ 1 107.0855 -2.08 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183.1164 C14H15+ 1 183.1168 -2.37 + 185.1326 C14H17+ 1 185.1325 0.64 + 187.1479 C14H19+ 1 187.1481 -1.07 + 197.1327 C15H17+ 1 197.1325 0.89 + 199.1482 C15H19+ 1 199.1481 0.58 + 213.1633 C16H21+ 1 213.1638 -2.08 +PK$NUM_PEAK: 49 +PK$PEAK: m/z int. rel.int. + 67.0539 38886 30 + 69.0333 4388.4 3 + 69.0696 30831.9 23 + 77.0383 7918 6 + 79.054 128211.4 99 + 81.0696 174162.8 135 + 83.0489 51938.6 40 + 91.054 64331.6 49 + 93.0697 101281 78 + 95.049 6927.1 5 + 95.0853 86401.2 67 + 97.0645 1285684 999 + 105.0696 92677.8 72 + 107.0491 6392.5 4 + 107.0853 57536.4 44 + 109.0645 1262528.5 981 + 111.0801 3349.8 2 + 117.0696 15284 11 + 119.0852 63041.8 48 + 121.0644 18426.3 14 + 121.101 28816.8 22 + 123.0801 178698.7 138 + 129.0695 8448.5 6 + 130.0779 2680.7 2 + 131.0852 28456.4 22 + 133.1009 29620.4 23 + 135.1168 7943 6 + 142.0771 5064.3 3 + 143.0853 15365.6 11 + 144.0926 3228.6 2 + 145.1008 30566.8 23 + 147.1164 22611.3 17 + 149.0958 4758.2 3 + 155.0852 5375 4 + 156.0935 3571.6 2 + 157.1009 18358.5 14 + 159.1163 24807.2 19 + 161.1321 7949.1 6 + 163.1109 5912.2 4 + 169.1008 8111.6 6 + 171.1165 8924.6 6 + 173.132 5238.9 4 + 177.1266 4030.7 3 + 183.1164 5522 4 + 185.1326 3309.1 2 + 187.1479 6166.5 4 + 197.1327 4921.4 3 + 199.1482 3655.6 2 + 213.1633 3787 2 +// diff --git a/UFZ/MSBNK-UFZ-WANA049425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA049425AF82PH.txt new file mode 100644 index 00000000000..e97259f993c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA049425AF82PH.txt @@ -0,0 +1,129 @@ +ACCESSION: MSBNK-UFZ-WANA049425AF82PH +RECORD_TITLE: Testosterone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Testosterone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H28O2 +CH$EXACT_MASS: 288.208930136 +CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O +CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 +CH$LINK: CAS 58-22-0 +CH$LINK: CHEBI 17347 +CH$LINK: KEGG D00075 +CH$LINK: LIPIDMAPS LMST02020002 +CH$LINK: PUBCHEM CID:6013 +CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N +CH$LINK: CHEMSPIDER 5791 +CH$LINK: COMPTOX DTXSID8022371 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.403 min +MS$FOCUSED_ION: BASE_PEAK 289.2162 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22066992 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052b-9700000000-4dae237a2ab2ed998f9a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0539 C5H7+ 1 67.0542 -4.86 + 69.0333 C4H5O+ 1 69.0335 -2.83 + 69.0696 C5H9+ 1 69.0699 -4.72 + 77.0383 C6H5+ 1 77.0386 -3.38 + 79.054 C6H7+ 1 79.0542 -3.06 + 81.0696 C6H9+ 1 81.0699 -3.04 + 83.0489 C5H7O+ 1 83.0491 -3.12 + 91.054 C7H7+ 1 91.0542 -2.58 + 93.0697 C7H9+ 1 93.0699 -2.29 + 95.0488 C6H7O+ 1 95.0491 -3.54 + 95.0853 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173.1325 2.07 + 183.1161 C14H15+ 1 183.1168 -4.2 + 187.1477 C14H19+ 1 187.1481 -2.46 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 67.0539 34882.2 55 + 69.0333 4238.8 6 + 69.0696 28926.9 46 + 77.0383 8226.6 13 + 79.054 120221.2 191 + 81.0696 141415.9 225 + 83.0489 27811.9 44 + 91.054 52956.1 84 + 93.0697 62309.5 99 + 95.0488 7207.5 11 + 95.0853 46963.5 74 + 97.0645 627671.9 999 + 105.0696 59862.2 95 + 107.0488 3799.3 6 + 107.0852 26161.6 41 + 109.0645 584008.2 929 + 111.0803 2306.4 3 + 117.0697 11229 17 + 119.0852 36686.2 58 + 121.0645 7665.2 12 + 121.1009 10352.2 16 + 123.0801 87685.4 139 + 129.0695 6787 10 + 130.0777 2462.4 3 + 131.0852 14789.5 23 + 133.1008 12531.2 19 + 135.1163 2083.4 3 + 141.0694 2703.7 4 + 142.0777 4104.3 6 + 143.085 9396.7 14 + 144.0929 2714.7 4 + 145.1008 12450 19 + 147.1166 6181.2 9 + 155.0852 3637.7 5 + 156.0932 2156.5 3 + 157.1007 6851.6 10 + 159.1165 7748.1 12 + 171.1166 4201.4 6 + 173.1328 1646.6 2 + 183.1161 2799.5 4 + 187.1477 1682.2 2 +// diff --git a/UFZ/MSBNK-UFZ-WANA049601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA049601AD6CPH.txt new file mode 100644 index 00000000000..2503069283b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA049601AD6CPH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA049601AD6CPH +RECORD_TITLE: Genistein; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Genistein +CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H10O5 +CH$EXACT_MASS: 270.05282342 +CH$SMILES: OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O +CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +CH$LINK: CAS 152-95-4 +CH$LINK: CHEBI 28088 +CH$LINK: KEGG C06563 +CH$LINK: LIPIDMAPS LMPK12050218 +CH$LINK: PUBCHEM CID:5280961 +CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4444448 +CH$LINK: COMPTOX DTXSID5022308 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.882 min +MS$FOCUSED_ION: BASE_PEAK 242.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.0601 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7839852.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0090000000-ae6e5e86465295cd0332 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 271.0601 C15H11O5+ 1 271.0601 -0.17 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 271.0601 1130295.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA049603B085PH.txt b/UFZ/MSBNK-UFZ-WANA049603B085PH.txt new file mode 100644 index 00000000000..b3ca2dd90c2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA049603B085PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA049603B085PH +RECORD_TITLE: Genistein; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Genistein +CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H10O5 +CH$EXACT_MASS: 270.05282342 +CH$SMILES: OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O +CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +CH$LINK: CAS 152-95-4 +CH$LINK: CHEBI 28088 +CH$LINK: KEGG C06563 +CH$LINK: LIPIDMAPS LMPK12050218 +CH$LINK: PUBCHEM CID:5280961 +CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4444448 +CH$LINK: COMPTOX DTXSID5022308 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.882 min +MS$FOCUSED_ION: BASE_PEAK 242.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.0601 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7839852.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0090000000-037f264c3eacce0f2770 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 271.0607 C15H11O5+ 1 271.0601 2.3 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 271.0607 1228112.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA049605070APH.txt b/UFZ/MSBNK-UFZ-WANA049605070APH.txt new file mode 100644 index 00000000000..f3e3002d86e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA049605070APH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA049605070APH +RECORD_TITLE: Genistein; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Genistein +CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H10O5 +CH$EXACT_MASS: 270.05282342 +CH$SMILES: OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O +CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +CH$LINK: CAS 152-95-4 +CH$LINK: CHEBI 28088 +CH$LINK: KEGG C06563 +CH$LINK: LIPIDMAPS LMPK12050218 +CH$LINK: PUBCHEM CID:5280961 +CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4444448 +CH$LINK: COMPTOX DTXSID5022308 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.882 min +MS$FOCUSED_ION: BASE_PEAK 242.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.0601 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7839852.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0090000000-3e62a19feb6b181fdb31 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 271.0606 C15H11O5+ 1 271.0601 1.74 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 271.0606 844175.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0496213166PH.txt b/UFZ/MSBNK-UFZ-WANA0496213166PH.txt new file mode 100644 index 00000000000..96e90f0af85 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0496213166PH.txt @@ -0,0 +1,173 @@ +ACCESSION: MSBNK-UFZ-WANA0496213166PH +RECORD_TITLE: Genistein; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Genistein +CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H10O5 +CH$EXACT_MASS: 270.05282342 +CH$SMILES: OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O +CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +CH$LINK: CAS 152-95-4 +CH$LINK: CHEBI 28088 +CH$LINK: KEGG C06563 +CH$LINK: LIPIDMAPS LMPK12050218 +CH$LINK: PUBCHEM CID:5280961 +CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4444448 +CH$LINK: COMPTOX DTXSID5022308 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.929 min +MS$FOCUSED_ION: BASE_PEAK 192.1389 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.0601 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5535766 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0uxu-1950000000-c5eaa590d12de6a68417 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.91 + 67.0177 C4H3O+ 1 67.0178 -2.35 + 68.997 C3HO2+ 1 68.9971 -1.6 + 81.0336 C5H5O+ 1 81.0335 1.49 + 89.0385 C7H5+ 1 89.0386 -0.48 + 91.0542 C7H7+ 1 91.0542 0.1 + 95.0127 C5H3O2+ 1 95.0128 -0.32 + 103.0544 C8H7+ 1 103.0542 2 + 105.0336 C7H5O+ 1 105.0335 1.16 + 107.0491 C7H7O+ 1 107.0491 -0.07 + 109.0284 C6H5O2+ 1 109.0284 0 + 111.0077 C5H3O3+ 1 111.0077 0.15 + 115.0542 C9H7+ 1 115.0542 -0.6 + 117.0335 C8H5O+ 1 117.0335 0.33 + 117.0701 C9H9+ 1 117.0699 1.76 + 118.0416 C8H6O+ 1 118.0413 2.79 + 119.0492 C8H7O+ 1 119.0491 0.45 + 121.0285 C7H5O2+ 1 121.0284 0.39 + 128.062 C10H8+ 1 128.0621 -0.21 + 129.0698 C10H9+ 1 129.0699 -0.91 + 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1 187.039 1.19 + 187.0754 C12H11O2+ 1 187.0754 0.08 + 191.0342 C10H7O4+ 1 191.0339 1.63 + 197.0597 C13H9O2+ 1 197.0597 0.12 + 200.0468 C12H8O3+ 1 200.0468 0.03 + 201.0547 C12H9O3+ 1 201.0546 0.34 + 213.0546 C13H9O3+ 1 213.0546 -0.02 + 215.0703 C13H11O3+ 1 215.0703 0.21 + 225.0547 C14H9O3+ 1 225.0546 0.26 + 227.0702 C14H11O3+ 1 227.0703 -0.33 + 229.05 C13H9O4+ 1 229.0495 2.12 + 242.0574 C14H10O4+ 1 242.0574 0.24 + 243.0652 C14H11O4+ 1 243.0652 0.18 + 253.0496 C15H9O4+ 1 253.0495 0.14 + 271.0601 C15H11O5+ 1 271.0601 -0.12 +PK$NUM_PEAK: 63 +PK$PEAK: m/z int. rel.int. + 65.0384 2919.1 11 + 67.0177 9910.4 39 + 68.997 23038.2 90 + 81.0336 2707.1 10 + 89.0385 3537.6 13 + 91.0542 133889.2 527 + 95.0127 5106.5 20 + 103.0544 2414.3 9 + 105.0336 4857.3 19 + 107.0491 12072.3 47 + 109.0284 3058.7 12 + 111.0077 8912 35 + 115.0542 4218.5 16 + 117.0335 2012.3 7 + 117.0701 4299.3 16 + 118.0416 1062.3 4 + 119.0492 57811.7 227 + 121.0285 19258.3 75 + 128.062 3012.3 11 + 129.0698 6061.1 23 + 131.0492 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new file mode 100644 index 00000000000..79d40df8ab7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0496237762PH.txt @@ -0,0 +1,139 @@ +ACCESSION: MSBNK-UFZ-WANA0496237762PH +RECORD_TITLE: Genistein; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Genistein +CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H10O5 +CH$EXACT_MASS: 270.05282342 +CH$SMILES: OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O +CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +CH$LINK: CAS 152-95-4 +CH$LINK: CHEBI 28088 +CH$LINK: KEGG C06563 +CH$LINK: LIPIDMAPS LMPK12050218 +CH$LINK: PUBCHEM CID:5280961 +CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4444448 +CH$LINK: COMPTOX DTXSID5022308 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.929 min +MS$FOCUSED_ION: BASE_PEAK 192.1389 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.0601 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5535766 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0fr6-3920000000-b43d6221d70cb0f5e981 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0387 C5H5+ 1 65.0386 1.31 + 67.018 C4H3O+ 1 67.0178 2.09 + 68.9973 C3HO2+ 1 68.9971 2.49 + 69.0336 C4H5O+ 1 69.0335 2.03 + 81.0338 C5H5O+ 1 81.0335 4.12 + 89.0389 C7H5+ 1 89.0386 3.21 + 91.0546 C7H7+ 1 91.0542 4.46 + 95.0132 C5H3O2+ 1 95.0128 4.98 + 105.0339 C7H5O+ 1 105.0335 3.49 + 107.0495 C7H7O+ 1 107.0491 3.77 + 115.0548 C9H7+ 1 115.0542 4.9 + 117.0337 C8H5O+ 1 117.0335 2.09 + 117.0703 C9H9+ 1 117.0699 3.71 + 119.0497 C8H7O+ 1 119.0491 4.55 + 121.0289 C7H5O2+ 1 121.0284 4.04 + 131.0497 C9H7O+ 1 131.0491 4.06 + 131.0862 C10H11+ 1 131.0855 4.81 + 133.0284 C8H5O2+ 1 133.0284 0.17 + 135.0445 C8H7O2+ 1 135.0441 3.12 + 137.024 C7H5O3+ 1 137.0233 4.69 + 141.0705 C11H9+ 1 141.0699 4.44 + 144.0575 C10H8O+ 1 144.057 3.44 + 145.029 C9H5O2+ 1 145.0284 4.42 + 145.0655 C10H9O+ 1 145.0648 4.57 + 149.0239 C8H5O3+ 1 149.0233 4.15 + 150.0319 C8H6O3+ 1 150.0311 4.73 + 152.0626 C12H8+ 1 152.0621 3.76 + 153.0189 C7H5O4+ 1 153.0182 4.37 + 155.0496 C11H7O+ 1 155.0491 3.13 + 157.0655 C11H9O+ 1 157.0648 4.24 + 159.0448 C10H7O2+ 1 159.0441 4.9 + 163.0392 C9H7O3+ 1 163.039 1.48 + 169.0655 C12H9O+ 1 169.0648 4.14 + 173.0604 C11H9O2+ 1 173.0597 4.2 + 183.0449 C12H7O2+ 1 183.0441 4.65 + 187.0397 C11H7O3+ 1 187.039 4.12 + 187.0761 C12H11O2+ 1 187.0754 3.83 + 191.0345 C10H7O4+ 1 191.0339 3.38 + 197.0605 C13H9O2+ 1 197.0597 4.15 + 200.0474 C12H8O3+ 1 200.0468 2.93 + 213.0553 C13H9O3+ 1 213.0546 3.41 + 215.0711 C13H11O3+ 1 215.0703 3.97 + 242.0585 C14H10O4+ 1 242.0574 4.71 + 243.0661 C14H11O4+ 1 243.0652 3.82 + 253.0504 C15H9O4+ 1 253.0495 3.34 + 271.0609 C15H11O5+ 1 271.0601 2.92 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 65.0387 4811.9 42 + 67.018 7003.8 61 + 68.9973 14852.8 131 + 69.0336 2428.9 21 + 81.0338 2580.9 22 + 89.0389 2420.9 21 + 91.0546 113049.4 999 + 95.0132 2681.2 23 + 105.0339 2416.2 21 + 107.0495 9570.5 84 + 115.0548 7771.3 68 + 117.0337 1006.1 8 + 117.0703 3553.9 31 + 119.0497 32545.6 287 + 121.0289 12727 112 + 131.0497 10589.1 93 + 131.0862 4165.2 36 + 133.0284 992.8 8 + 135.0445 5884.7 52 + 137.024 4550.6 40 + 141.0705 32275.3 285 + 144.0575 3679.3 32 + 145.029 9652.9 85 + 145.0655 6385.1 56 + 149.0239 20339 179 + 150.0319 2350.9 20 + 152.0626 3107.4 27 + 153.0189 110917.7 980 + 155.0496 3760.7 33 + 157.0655 1784.7 15 + 159.0448 9178.6 81 + 163.0392 1396.9 12 + 169.0655 31120.4 275 + 173.0604 4603 40 + 183.0449 4298.7 37 + 187.0397 2362 20 + 187.0761 5549.4 49 + 191.0345 3209.5 28 + 197.0605 26635.8 235 + 200.0474 6144.3 54 + 213.0553 4083.8 36 + 215.0711 37983.5 335 + 242.0585 2754.8 24 + 243.0661 18856.4 166 + 253.0504 11424.1 100 + 271.0609 12132.2 107 +// diff --git a/UFZ/MSBNK-UFZ-WANA049625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA049625AF82PH.txt new file mode 100644 index 00000000000..2994779aea4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA049625AF82PH.txt @@ -0,0 +1,125 @@ +ACCESSION: MSBNK-UFZ-WANA049625AF82PH +RECORD_TITLE: Genistein; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Genistein +CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H10O5 +CH$EXACT_MASS: 270.05282342 +CH$SMILES: OC1=CC=C(C=C1)C1=COC2=CC(O)=CC(O)=C2C1=O +CH$IUPAC: InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H +CH$LINK: CAS 152-95-4 +CH$LINK: CHEBI 28088 +CH$LINK: KEGG C06563 +CH$LINK: LIPIDMAPS LMPK12050218 +CH$LINK: PUBCHEM CID:5280961 +CH$LINK: INCHIKEY TZBJGXHYKVUXJN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4444448 +CH$LINK: COMPTOX DTXSID5022308 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.929 min +MS$FOCUSED_ION: BASE_PEAK 192.1389 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.0601 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5535766 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-5900000000-654e00c6a7a2352e9d4e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0387 C5H5+ 1 65.0386 1.9 + 67.0179 C4H3O+ 1 67.0178 1.41 + 68.9972 C3HO2+ 1 68.9971 1.93 + 69.0337 C4H5O+ 1 69.0335 3.47 + 81.0338 C5H5O+ 1 81.0335 4.31 + 91.0546 C7H7+ 1 91.0542 3.87 + 95.0129 C5H3O2+ 1 95.0128 1.53 + 103.0546 C8H7+ 1 103.0542 3.33 + 107.0496 C7H7O+ 1 107.0491 3.92 + 109.0286 C6H5O2+ 1 109.0284 2.03 + 115.0547 C9H7+ 1 115.0542 4.31 + 117.0701 C9H9+ 1 117.0699 1.5 + 118.0415 C8H6O+ 1 118.0413 1.49 + 119.0496 C8H7O+ 1 119.0491 3.78 + 121.0288 C7H5O2+ 1 121.0284 3.54 + 128.0624 C10H8+ 1 128.0621 2.65 + 129.0704 C10H9+ 1 129.0699 3.82 + 131.0495 C9H7O+ 1 131.0491 3.01 + 135.0443 C8H7O2+ 1 135.0441 2.1 + 141.0704 C11H9+ 1 141.0699 3.68 + 145.029 C9H5O2+ 1 145.0284 4.31 + 149.0237 C8H5O3+ 1 149.0233 2.61 + 150.0318 C8H6O3+ 1 150.0311 4.12 + 152.0624 C12H8+ 1 152.0621 2.36 + 153.0188 C7H5O4+ 1 153.0182 3.77 + 155.0495 C11H7O+ 1 155.0491 2.24 + 159.0445 C10H7O2+ 1 159.0441 2.79 + 168.0578 C12H8O+ 1 168.057 4.89 + 169.0654 C12H9O+ 1 169.0648 3.87 + 173.0603 C11H9O2+ 1 173.0597 3.31 + 183.0445 C12H7O2+ 1 183.0441 2.23 + 185.0603 C12H9O2+ 1 185.0597 3.04 + 187.0759 C12H11O2+ 1 187.0754 2.85 + 197.0602 C13H9O2+ 1 197.0597 2.44 + 215.0707 C13H11O3+ 1 215.0703 2.12 + 225.0544 C14H9O3+ 1 225.0546 -1.1 + 243.0659 C14H11O4+ 1 243.0652 3.13 + 253.0508 C15H9O4+ 1 253.0495 4.96 + 271.0599 C15H11O5+ 1 271.0601 -0.57 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 65.0387 6565.2 91 + 67.0179 4328.6 60 + 68.9972 9223.7 129 + 69.0337 2111.3 29 + 81.0338 1815.4 25 + 91.0546 71375.1 999 + 95.0129 2116.7 29 + 103.0546 3571.4 49 + 107.0496 6248.9 87 + 109.0286 1425 19 + 115.0547 9360.1 131 + 117.0701 1860.9 26 + 118.0415 1044.7 14 + 119.0496 13053.3 182 + 121.0288 6489 90 + 128.0624 2138.2 29 + 129.0704 1264.4 17 + 131.0495 3348 46 + 135.0443 1778.8 24 + 141.0704 17453.1 244 + 145.029 3473.2 48 + 149.0237 4770.8 66 + 150.0318 1521.3 21 + 152.0624 1422.5 19 + 153.0188 40842.8 571 + 155.0495 2946.4 41 + 159.0445 3034.7 42 + 168.0578 2433.3 34 + 169.0654 10345.8 144 + 173.0603 2302.5 32 + 183.0445 1452.6 20 + 185.0603 1312.3 18 + 187.0759 1601.8 22 + 197.0602 10006.7 140 + 215.0707 4974.8 69 + 225.0544 1475.8 20 + 243.0659 1666.4 23 + 253.0508 1449.7 20 + 271.0599 1042.6 14 +// diff --git a/UFZ/MSBNK-UFZ-WANA050011C9CFPM.txt b/UFZ/MSBNK-UFZ-WANA050011C9CFPM.txt new file mode 100644 index 00000000000..921659e4d0e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA050011C9CFPM.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-UFZ-WANA050011C9CFPM +RECORD_TITLE: Amidosulfobetaine-14; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amidosulfobetaine-14 +CH$NAME: 3-[Dimethyl[3-(tetradecanoylamino)propyl]aminio]-1-propanesulfonate +CH$NAME: dimethyl-(3-sulfopropyl)-[3-(tetradecanoylamino)propyl]azanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H47N2O4S +CH$EXACT_MASS: 435.325105404091 +CH$SMILES: CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(O)(=O)=O +CH$IUPAC: InChI=1S/C22H46N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(25)23-18-15-19-24(2,3)20-16-21-29(26,27)28/h4-21H2,1-3H3,(H-,23,25,26,27,28)/p+1 +CH$LINK: PUBCHEM CID:4046966 +CH$LINK: INCHIKEY UTSXERRKRAEDOV-UHFFFAOYSA-O +CH$LINK: CHEMSPIDER 3263003 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.388 min +MS$FOCUSED_ION: BASE_PEAK 371.3275 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.3251 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2419737.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0090000000-417fba84d948320f6ff9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -2.74 + 58.065 C3H8N+ 1 58.0651 -1.89 + 71.0855 C5H11+ 1 71.0855 -0.8 + 81.0699 C6H9+ 1 81.0699 0.88 + 85.1012 C6H13+ 1 85.1012 0.58 + 95.0857 C7H11+ 1 95.0855 1.77 + 97.1013 C7H13+ 1 97.1012 1.69 + 109.1014 C8H13+ 1 109.1012 2.29 + 111.1172 C8H15+ 1 111.1168 3.08 + 123.1172 C9H15+ 1 123.1168 3 + 211.2062 C14H27O+ 1 211.2056 2.46 + 225.1272 C16H17O+ 2 225.1274 -1.04 + 268.2638 C11H40O4S+ 2 268.2642 -1.25 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 57.0697 1360.6 1 + 58.065 1857 1 + 71.0855 1635.6 1 + 81.0699 1730.7 1 + 85.1012 1725.5 1 + 95.0857 3279.7 3 + 97.1013 1158.9 1 + 109.1014 1771.1 1 + 111.1172 1334.3 1 + 123.1172 1642.9 1 + 211.2062 3863.5 3 + 225.1272 1540.2 1 + 268.2638 1069872.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA050013D9F1PM.txt b/UFZ/MSBNK-UFZ-WANA050013D9F1PM.txt new file mode 100644 index 00000000000..0d106593e9f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA050013D9F1PM.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-UFZ-WANA050013D9F1PM +RECORD_TITLE: Amidosulfobetaine-14; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amidosulfobetaine-14 +CH$NAME: 3-[Dimethyl[3-(tetradecanoylamino)propyl]aminio]-1-propanesulfonate +CH$NAME: dimethyl-(3-sulfopropyl)-[3-(tetradecanoylamino)propyl]azanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H47N2O4S +CH$EXACT_MASS: 435.325105404091 +CH$SMILES: CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(O)(=O)=O +CH$IUPAC: InChI=1S/C22H46N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(25)23-18-15-19-24(2,3)20-16-21-29(26,27)28/h4-21H2,1-3H3,(H-,23,25,26,27,28)/p+1 +CH$LINK: PUBCHEM CID:4046966 +CH$LINK: INCHIKEY UTSXERRKRAEDOV-UHFFFAOYSA-O +CH$LINK: CHEMSPIDER 3263003 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.388 min +MS$FOCUSED_ION: BASE_PEAK 371.3275 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.3251 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2419737.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-1090000000-7d039ec4f2b8e7e10179 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -2.27 + 58.065 C3H8N+ 1 58.0651 -2.08 + 67.0543 C5H7+ 1 67.0542 0.65 + 69.0699 C5H9+ 1 69.0699 0.84 + 71.0856 C5H11+ 1 71.0855 0.38 + 81.07 C6H9+ 1 81.0699 1.92 + 83.0856 C6H11+ 1 83.0855 1.25 + 85.1014 C6H13+ 1 85.1012 2.82 + 95.0858 C7H11+ 1 95.0855 2.81 + 97.1013 C7H13+ 1 97.1012 1.46 + 109.1015 C8H13+ 1 109.1012 3.06 + 111.1171 C8H15+ 1 111.1168 2.67 + 123.1172 C9H15+ 1 123.1168 2.69 + 137.1329 C10H17+ 1 137.1325 3.42 + 158.3394 C4H46O4+ 1 158.3391 2.4 + 168.0687 C5H14NO3S+ 2 168.0689 -1.1 + 211.206 C14H27O+ 2 211.2056 1.88 + 268.2641 C11H40O4S+ 2 268.2642 -0.22 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 57.0697 10907.4 32 + 58.065 4282.5 12 + 67.0543 1828.4 5 + 69.0699 3491.9 10 + 71.0856 10216.7 30 + 81.07 3932.3 11 + 83.0856 2352.7 7 + 85.1014 5080.4 15 + 95.0858 9550.3 28 + 97.1013 2295.3 6 + 109.1015 4647 13 + 111.1171 2142.3 6 + 123.1172 2947.4 8 + 137.1329 1423.5 4 + 158.3394 1804.3 5 + 168.0687 1563.8 4 + 211.206 6896.5 20 + 268.2641 333754 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0500155BE0PM.txt b/UFZ/MSBNK-UFZ-WANA0500155BE0PM.txt new file mode 100644 index 00000000000..6b21e1c91f0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0500155BE0PM.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-UFZ-WANA0500155BE0PM +RECORD_TITLE: Amidosulfobetaine-14; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amidosulfobetaine-14 +CH$NAME: 3-[Dimethyl[3-(tetradecanoylamino)propyl]aminio]-1-propanesulfonate +CH$NAME: dimethyl-(3-sulfopropyl)-[3-(tetradecanoylamino)propyl]azanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H47N2O4S +CH$EXACT_MASS: 435.325105404091 +CH$SMILES: CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(O)(=O)=O +CH$IUPAC: InChI=1S/C22H46N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(25)23-18-15-19-24(2,3)20-16-21-29(26,27)28/h4-21H2,1-3H3,(H-,23,25,26,27,28)/p+1 +CH$LINK: PUBCHEM CID:4046966 +CH$LINK: INCHIKEY UTSXERRKRAEDOV-UHFFFAOYSA-O +CH$LINK: CHEMSPIDER 3263003 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.388 min +MS$FOCUSED_ION: BASE_PEAK 371.3275 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.3251 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2419737.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-8190000000-8aaee2d28fab52ef2332 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -2.34 + 58.065 C3H8N+ 1 58.0651 -2.81 + 67.0542 C5H7+ 1 67.0542 -0.83 + 69.0699 C5H9+ 1 69.0699 -0.15 + 71.0855 C5H11+ 1 71.0855 0.16 + 81.0701 C6H9+ 1 81.0699 2.48 + 83.0857 C6H11+ 1 83.0855 1.9 + 85.1013 C6H13+ 1 85.1012 1.48 + 95.0857 C7H11+ 1 95.0855 1.93 + 97.1014 C7H13+ 1 97.1012 1.85 + 109.1015 C8H13+ 1 109.1012 3.06 + 111.117 C8H15+ 1 111.1168 1.36 + 123.1172 C9H15+ 1 123.1168 2.93 + 137.1325 C10H17+ 2 137.1325 -0.14 + 158.3393 C4H46O4+ 1 158.3391 1.24 + 211.2048 C14H27O+ 2 211.2056 -3.9 + 268.264 C11H40O4S+ 2 268.2642 -0.68 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 57.0697 19876.3 270 + 58.065 5328.3 72 + 67.0542 1801.5 24 + 69.0699 2029.7 27 + 71.0855 13386.9 181 + 81.0701 3777.5 51 + 83.0857 1901.3 25 + 85.1013 9538.1 129 + 95.0857 8123.9 110 + 97.1014 1837.7 24 + 109.1015 3852 52 + 111.117 1669.5 22 + 123.1172 1583.6 21 + 137.1325 1033.9 14 + 158.3393 1340.8 18 + 211.2048 2420 32 + 268.264 73508.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0500213166PM.txt b/UFZ/MSBNK-UFZ-WANA0500213166PM.txt new file mode 100644 index 00000000000..28d89d8f8b6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0500213166PM.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-UFZ-WANA0500213166PM +RECORD_TITLE: Amidosulfobetaine-14; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amidosulfobetaine-14 +CH$NAME: 3-[Dimethyl[3-(tetradecanoylamino)propyl]aminio]-1-propanesulfonate +CH$NAME: dimethyl-(3-sulfopropyl)-[3-(tetradecanoylamino)propyl]azanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H47N2O4S +CH$EXACT_MASS: 435.325105404091 +CH$SMILES: CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(O)(=O)=O +CH$IUPAC: InChI=1S/C22H46N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(25)23-18-15-19-24(2,3)20-16-21-29(26,27)28/h4-21H2,1-3H3,(H-,23,25,26,27,28)/p+1 +CH$LINK: PUBCHEM CID:4046966 +CH$LINK: INCHIKEY UTSXERRKRAEDOV-UHFFFAOYSA-O +CH$LINK: CHEMSPIDER 3263003 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.260 min +MS$FOCUSED_ION: BASE_PEAK 258.243 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.3251 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2355071.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0avi-9010000000-dfe01fd78ea3e97460df +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -3.65 + 57.0697 C4H9+ 1 57.0699 -3.64 + 58.0649 C3H8N+ 1 58.0651 -3.39 + 67.0541 C5H7+ 1 67.0542 -1.49 + 69.0698 C5H9+ 1 69.0699 -1.28 + 71.0854 C5H11+ 1 71.0855 -1.1 + 81.0699 C6H9+ 1 81.0699 -0.03 + 83.0856 C6H11+ 1 83.0855 0.72 + 85.1012 C6H13+ 1 85.1012 0.53 + 95.0856 C7H11+ 1 95.0855 0.46 + 97.1013 C7H13+ 1 97.1012 0.77 + 109.1012 C8H13+ 1 109.1012 0.44 + 123.0114 C3H7O3S+ 1 123.011 2.72 + 123.1169 C9H15+ 1 123.1168 0.64 + 168.0688 C5H14NO3S+ 2 168.0689 -0.54 + 211.2052 C6H31N2O3S+ 2 211.205 0.94 + 268.2633 C17H34NO+ 2 268.2635 -0.54 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 55.054 4411.4 48 + 57.0697 90919.1 999 + 58.0649 23882.3 262 + 67.0541 9886.4 108 + 69.0698 12625.2 138 + 71.0854 68205.6 749 + 81.0699 16666.1 183 + 83.0856 7208.8 79 + 85.1012 36642.8 402 + 95.0856 28956.2 318 + 97.1013 4223.7 46 + 109.1012 13982.3 153 + 123.0114 1184 13 + 123.1169 4192.8 46 + 168.0688 3724.3 40 + 211.2052 2784.6 30 + 268.2633 48058.6 528 +// diff --git a/UFZ/MSBNK-UFZ-WANA0500237762PM.txt b/UFZ/MSBNK-UFZ-WANA0500237762PM.txt new file mode 100644 index 00000000000..d37b46b3cbe --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0500237762PM.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-UFZ-WANA0500237762PM +RECORD_TITLE: Amidosulfobetaine-14; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amidosulfobetaine-14 +CH$NAME: 3-[Dimethyl[3-(tetradecanoylamino)propyl]aminio]-1-propanesulfonate +CH$NAME: dimethyl-(3-sulfopropyl)-[3-(tetradecanoylamino)propyl]azanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H47N2O4S +CH$EXACT_MASS: 435.325105404091 +CH$SMILES: CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(O)(=O)=O +CH$IUPAC: InChI=1S/C22H46N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(25)23-18-15-19-24(2,3)20-16-21-29(26,27)28/h4-21H2,1-3H3,(H-,23,25,26,27,28)/p+1 +CH$LINK: PUBCHEM CID:4046966 +CH$LINK: INCHIKEY UTSXERRKRAEDOV-UHFFFAOYSA-O +CH$LINK: CHEMSPIDER 3263003 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.260 min +MS$FOCUSED_ION: BASE_PEAK 258.243 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.3251 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2355071.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0ab9-9000000000-47ee9f80676489d39577 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -4.97 + 57.0696 C4H9+ 1 57.0699 -4.57 + 58.0649 C3H8N+ 1 58.0651 -4.51 + 67.0541 C5H7+ 1 67.0542 -2.62 + 69.0698 C5H9+ 1 69.0699 -1.72 + 71.0854 C5H11+ 1 71.0855 -1.95 + 81.0698 C6H9+ 1 81.0699 -0.5 + 83.0854 C6H11+ 1 83.0855 -1.3 + 85.1011 C6H13+ 1 85.1012 -0.36 + 95.0855 C7H11+ 1 95.0855 -0.42 + 97.1011 C7H13+ 1 97.1012 -1.03 + 109.1011 C8H13+ 1 109.1012 -0.4 + 123.0109 C3H7O3S+ 2 123.011 -0.82 + 123.1164 C9H15+ 2 123.1168 -3.64 + 268.263 C17H34NO+ 2 268.2635 -2.02 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 55.054 11636.1 46 + 57.0696 247693.5 999 + 58.0649 51602.8 208 + 67.0541 20550.3 82 + 69.0698 25428.2 102 + 71.0854 156456.2 631 + 81.0698 27258.1 109 + 83.0854 10324.8 41 + 85.1011 63417.7 255 + 95.0855 57669.7 232 + 97.1011 4332.9 17 + 109.1011 17650.1 71 + 123.0109 3095.4 12 + 123.1164 4613.4 18 + 268.263 12358.5 49 +// diff --git a/UFZ/MSBNK-UFZ-WANA050025AF82PM.txt b/UFZ/MSBNK-UFZ-WANA050025AF82PM.txt new file mode 100644 index 00000000000..fda265568f1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA050025AF82PM.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA050025AF82PM +RECORD_TITLE: Amidosulfobetaine-14; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amidosulfobetaine-14 +CH$NAME: 3-[Dimethyl[3-(tetradecanoylamino)propyl]aminio]-1-propanesulfonate +CH$NAME: dimethyl-(3-sulfopropyl)-[3-(tetradecanoylamino)propyl]azanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H47N2O4S +CH$EXACT_MASS: 435.325105404091 +CH$SMILES: CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(O)(=O)=O +CH$IUPAC: InChI=1S/C22H46N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(25)23-18-15-19-24(2,3)20-16-21-29(26,27)28/h4-21H2,1-3H3,(H-,23,25,26,27,28)/p+1 +CH$LINK: PUBCHEM CID:4046966 +CH$LINK: INCHIKEY UTSXERRKRAEDOV-UHFFFAOYSA-O +CH$LINK: CHEMSPIDER 3263003 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.260 min +MS$FOCUSED_ION: BASE_PEAK 258.243 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.3251 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2355071.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-9000000000-4a55595c088bc811e45a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -4.77 + 58.0648 C3H8N+ 1 58.0651 -4.77 + 67.0541 C5H7+ 1 67.0542 -2.62 + 69.0697 C5H9+ 1 69.0699 -2.39 + 71.0854 C5H11+ 1 71.0855 -2.17 + 81.0698 C6H9+ 1 81.0699 -1.26 + 83.0854 C6H11+ 1 83.0855 -1.85 + 85.1011 C6H13+ 1 85.1012 -0.72 + 95.0854 C7H11+ 1 95.0855 -0.82 + 109.1011 C8H13+ 1 109.1012 -0.47 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 57.0696 267261.7 999 + 58.0648 48002.7 179 + 67.0541 25813.9 96 + 69.0697 24819.3 92 + 71.0854 124700.9 466 + 81.0698 26151.3 97 + 83.0854 7907.2 29 + 85.1011 29772.5 111 + 95.0854 42524.3 158 + 109.1011 13176.8 49 +// diff --git a/UFZ/MSBNK-UFZ-WANA050111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA050111C9CFPH.txt new file mode 100644 index 00000000000..3dfb2fed264 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA050111C9CFPH.txt @@ -0,0 +1,241 @@ +ACCESSION: MSBNK-UFZ-WANA050111C9CFPH +RECORD_TITLE: Canrenone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Canrenone +CH$NAME: (9S,14S)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5`-oxolane]-2`,3-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H28O3 +CH$EXACT_MASS: 340.203844756 +CH$SMILES: CC12CC[C@H]3C(C=CC4=CC(=O)CCC34C)[C@@H]1CCC21CCC(=O)O1 +CH$IUPAC: InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16?,17-,18-,20?,21?,22?/m0/s1 +CH$LINK: CAS 976-71-6 +CH$LINK: CHEBI 181292 +CH$LINK: PUBCHEM CID:24728626 +CH$LINK: INCHIKEY UJVLDDZCTMKXJK-AFDHUMPMSA-N +CH$LINK: CHEMSPIDER 21112020 +CH$LINK: COMPTOX DTXSID3045930 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.442 min +MS$FOCUSED_ION: BASE_PEAK 289.2164 +MS$FOCUSED_ION: PRECURSOR_M/Z 341.2111 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8750145 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052f-1924000000-1c992536bf990d83a7b9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0489 C4H7O+ 1 71.0491 -3.4 + 79.054 C6H7+ 1 79.0542 -2.34 + 81.0698 C6H9+ 1 81.0699 -1.02 + 83.0489 C5H7O+ 1 83.0491 -2.88 + 91.0541 C7H7+ 1 91.0542 -1.73 + 93.0697 C7H9+ 1 93.0699 -1.46 + 95.0853 C7H11+ 1 95.0855 -2.5 + 97.0646 C6H9O+ 1 97.0648 -1.92 + 99.0439 C5H7O2+ 1 99.0441 -1.89 + 105.0697 C8H9+ 1 105.0699 -1.95 + 107.0853 C8H11+ 1 107.0855 -2.14 + 109.0645 C7H9O+ 1 109.0648 -2.38 + 109.1007 C8H13+ 1 109.1012 -4.76 + 111.044 C6H7O2+ 1 111.0441 -0.88 + 113.0595 C6H9O2+ 1 113.0597 -2.15 + 119.0853 C9H11+ 1 119.0855 -1.74 + 121.0646 C8H9O+ 1 121.0648 -1.83 + 121.1009 C9H13+ 1 121.1012 -2.09 + 123.0803 C8H11O+ 1 123.0804 -1.44 + 131.0852 C10H11+ 1 131.0855 -2.3 + 133.0644 C9H9O+ 1 133.0648 -3.23 + 133.1008 C10H13+ 1 133.1012 -2.72 + 135.0802 C9H11O+ 1 135.0804 -1.83 + 135.1164 C10H15+ 1 135.1168 -3.02 + 137.0958 C9H13O+ 1 137.0961 -1.81 + 143.0853 C11H11+ 1 143.0855 -1.84 + 145.1009 C11H13+ 1 145.1012 -1.92 + 147.0802 C10H11O+ 1 147.0804 -1.63 + 147.1167 C11H15+ 1 147.1168 -1.07 + 149.0959 C10H13O+ 1 149.0961 -1.62 + 153.0905 C9H13O2+ 1 153.091 -3.14 + 155.0851 C12H11+ 1 155.0855 -2.75 + 157.101 C12H13+ 1 157.1012 -0.98 + 159.0801 C11H11O+ 1 159.0804 -2.46 + 159.1166 C12H15+ 1 159.1168 -1.65 + 161.0958 C11H13O+ 1 161.0961 -1.97 + 163.1113 C11H15O+ 1 163.1117 -2.98 + 165.0906 C10H13O2+ 1 165.091 -2.53 + 167.1064 C10H15O2+ 1 167.1067 -1.77 + 169.1009 C13H13+ 1 169.1012 -1.77 + 171.0801 C12H11O+ 1 171.0804 -2.04 + 171.1165 C13H15+ 1 171.1168 -1.65 + 173.0957 C12H13O+ 1 173.0961 -2.09 + 175.1114 C12H15O+ 1 175.1117 -1.71 + 177.127 C12H17O+ 1 177.1274 -2.28 + 179.1063 C11H15O2+ 1 179.1067 -2.11 + 181.1013 C14H13+ 1 181.1012 0.95 + 181.1222 C11H17O2+ 1 181.1223 -0.72 + 183.1166 C14H15+ 1 183.1168 -1.46 + 185.1323 C14H17+ 1 185.1325 -1.17 + 187.1114 C13H15O+ 1 187.1117 -1.83 + 189.127 C13H17O+ 1 189.1274 -2.11 + 193.1218 C12H17O2+ 1 193.1223 -2.6 + 195.116 C15H15+ 1 195.1168 -4.37 + 197.1317 C15H17+ 1 197.1325 -3.92 + 199.1115 C14H15O+ 1 199.1117 -1.13 + 199.1473 C15H19+ 1 199.1481 -4.24 + 201.1275 C14H17O+ 1 201.1274 0.49 + 205.1219 C13H17O2+ 1 205.1223 -1.88 + 207.1168 C16H15+ 1 207.1168 -0.16 + 207.1374 C13H19O2+ 1 207.138 -2.86 + 209.132 C16H17+ 1 209.1325 -2.25 + 211.112 C15H15O+ 1 211.1117 1.45 + 213.1272 C15H17O+ 1 213.1274 -0.76 + 215.1422 C15H19O+ 1 215.143 -3.92 + 217.1229 C14H17O2+ 1 217.1223 2.85 + 219.138 C14H19O2+ 1 219.138 0.27 + 221.1316 C17H17+ 1 221.1325 -3.94 + 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7408.9 16 + 281.1893 9910.5 22 + 283.1687 46950.2 106 + 287.1786 5194.3 11 + 295.2057 5966.6 13 + 297.1839 5322.3 12 + 305.1892 17116.1 38 + 323.1999 32165.5 72 + 341.2103 441957.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA050113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA050113D9F1PH.txt new file mode 100644 index 00000000000..14bbe1b9079 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA050113D9F1PH.txt @@ -0,0 +1,247 @@ +ACCESSION: MSBNK-UFZ-WANA050113D9F1PH +RECORD_TITLE: Canrenone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Canrenone +CH$NAME: (9S,14S)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5`-oxolane]-2`,3-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H28O3 +CH$EXACT_MASS: 340.203844756 +CH$SMILES: CC12CC[C@H]3C(C=CC4=CC(=O)CCC34C)[C@@H]1CCC21CCC(=O)O1 +CH$IUPAC: InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16?,17-,18-,20?,21?,22?/m0/s1 +CH$LINK: CAS 976-71-6 +CH$LINK: CHEBI 181292 +CH$LINK: PUBCHEM CID:24728626 +CH$LINK: INCHIKEY UJVLDDZCTMKXJK-AFDHUMPMSA-N +CH$LINK: CHEMSPIDER 21112020 +CH$LINK: COMPTOX DTXSID3045930 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min 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1288.6 5 + 268.1823 3314.5 13 + 271.1696 1762.5 7 + 277.1949 1523.8 6 + 279.1743 3022.2 12 + 281.19 5691.3 23 + 283.1692 21381.4 89 + 287.1801 1640.9 6 + 295.2058 3170.4 13 + 297.1842 2319.4 9 + 305.1897 5628.1 23 + 323.2007 8778.1 36 + 341.2109 58173.2 244 +// diff --git a/UFZ/MSBNK-UFZ-WANA0501155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0501155BE0PH.txt new file mode 100644 index 00000000000..70e01c13543 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0501155BE0PH.txt @@ -0,0 +1,189 @@ +ACCESSION: MSBNK-UFZ-WANA0501155BE0PH +RECORD_TITLE: Canrenone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Canrenone +CH$NAME: (9S,14S)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5`-oxolane]-2`,3-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H28O3 +CH$EXACT_MASS: 340.203844756 +CH$SMILES: CC12CC[C@H]3C(C=CC4=CC(=O)CCC34C)[C@@H]1CCC21CCC(=O)O1 +CH$IUPAC: InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16?,17-,18-,20?,21?,22?/m0/s1 +CH$LINK: CAS 976-71-6 +CH$LINK: CHEBI 181292 +CH$LINK: PUBCHEM CID:24728626 +CH$LINK: INCHIKEY UJVLDDZCTMKXJK-AFDHUMPMSA-N +CH$LINK: CHEMSPIDER 21112020 +CH$LINK: COMPTOX DTXSID3045930 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.442 min +MS$FOCUSED_ION: BASE_PEAK 289.2164 +MS$FOCUSED_ION: PRECURSOR_M/Z 341.2111 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8750145 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-2900000000-22e0382b0c80c1ee1fd6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0542 C5H7+ 1 67.0542 0.26 + 71.0491 C4H7O+ 1 71.0491 -0.07 + 79.0543 C6H7+ 1 79.0542 1.03 + 81.07 C6H9+ 1 81.0699 1.05 + 83.0492 C5H7O+ 1 83.0491 1.25 + 91.0544 C7H7+ 1 91.0542 1.62 + 93.07 C7H9+ 1 93.0699 1.24 + 95.0857 C7H11+ 1 95.0855 1.75 + 97.065 C6H9O+ 1 97.0648 1.93 + 99.0443 C5H7O2+ 1 99.0441 2.04 + 105.0701 C8H9+ 1 105.0699 1.97 + 107.0857 C8H11+ 1 107.0855 1.49 + 109.065 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283.1691 C19H23O2+ 1 283.1693 -0.43 + 323.2015 C22H27O2+ 1 323.2006 2.77 + 341.21 C22H29O3+ 1 341.2111 -3.38 +PK$NUM_PEAK: 72 +PK$PEAK: m/z int. rel.int. + 67.0542 1551.2 10 + 71.0491 2700.1 17 + 79.0543 9113.9 60 + 81.07 3125.3 20 + 83.0492 14985.7 98 + 91.0544 9493.3 62 + 93.07 9562.9 63 + 95.0857 3054 20 + 97.065 40810 268 + 99.0443 20643.2 136 + 105.0701 21558.5 142 + 107.0857 151570.7 999 + 109.065 3868.4 25 + 111.0442 2406.2 15 + 111.08 1133.6 7 + 117.0701 2343.2 15 + 119.0857 17347.3 114 + 121.0649 2400.2 15 + 121.1013 7544.9 49 + 123.0806 3013.2 19 + 125.0596 985.3 6 + 129.0699 1518.7 10 + 131.0857 10591.7 69 + 133.0649 2541.6 16 + 133.1015 9537.3 62 + 135.0807 5077.2 33 + 137.096 1675.5 11 + 141.0704 1321.1 8 + 143.0857 19881.1 131 + 145.1014 20398.8 134 + 147.0806 8741 57 + 147.1169 4204.2 27 + 149.0964 5807.7 38 + 153.0906 2061.9 13 + 155.0859 4324.5 28 + 157.1014 9409.5 62 + 159.0807 5332.4 35 + 159.117 6802.5 44 + 161.0964 10154.1 66 + 163.1119 4664.8 30 + 165.0917 2648.7 17 + 169.1014 18586.4 122 + 171.0807 943.7 6 + 171.117 5391.3 35 + 173.0963 18173.1 119 + 175.112 11008.4 72 + 177.1271 3124.3 20 + 179.107 3936.3 25 + 181.1013 3535.7 23 + 183.1171 8940 58 + 185.0953 922.2 6 + 185.1327 7265 47 + 187.1119 16079.7 105 + 195.117 3750.1 24 + 197.1325 2201.8 14 + 199.1118 2208.8 14 + 199.1484 1471.2 9 + 205.1225 5845.2 38 + 209.1328 2823.2 18 + 213.1271 1600.1 10 + 221.1331 2671.2 17 + 223.1481 3016.2 19 + 227.1425 1854.8 12 + 235.1488 2034 13 + 241.1586 1350.3 8 + 247.1475 1266 8 + 263.1803 1470.5 9 + 267.175 1209.9 7 + 268.1819 2233.1 14 + 283.1691 4361.8 28 + 323.2015 1241 8 + 341.21 3436.7 22 +// diff --git a/UFZ/MSBNK-UFZ-WANA0501213166PH.txt b/UFZ/MSBNK-UFZ-WANA0501213166PH.txt new file mode 100644 index 00000000000..33462eb2c58 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0501213166PH.txt @@ -0,0 +1,211 @@ +ACCESSION: MSBNK-UFZ-WANA0501213166PH +RECORD_TITLE: Canrenone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Canrenone +CH$NAME: (9S,14S)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5`-oxolane]-2`,3-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H28O3 +CH$EXACT_MASS: 340.203844756 +CH$SMILES: CC12CC[C@H]3C(C=CC4=CC(=O)CCC34C)[C@@H]1CCC21CCC(=O)O1 +CH$IUPAC: InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16?,17-,18-,20?,21?,22?/m0/s1 +CH$LINK: CAS 976-71-6 +CH$LINK: CHEBI 181292 +CH$LINK: PUBCHEM CID:24728626 +CH$LINK: INCHIKEY UJVLDDZCTMKXJK-AFDHUMPMSA-N +CH$LINK: CHEMSPIDER 21112020 +CH$LINK: COMPTOX DTXSID3045930 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.465 min +MS$FOCUSED_ION: BASE_PEAK 289.2162 +MS$FOCUSED_ION: PRECURSOR_M/Z 341.2111 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5398710 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-2900000000-a3f68e7ebcaa65780b90 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0176 C3H3O+ 1 55.0178 -4.37 + 67.0539 C5H7+ 1 67.0542 -4.52 + 71.0489 C4H7O+ 1 71.0491 -2.77 + 77.0382 C6H5+ 1 77.0386 -4.87 + 79.0541 C6H7+ 1 79.0542 -1.71 + 81.0697 C6H9+ 1 81.0699 -1.73 + 83.049 C5H7O+ 1 83.0491 -1.38 + 85.0647 C5H9O+ 1 85.0648 -1.52 + 91.0541 C7H7+ 1 91.0542 -1.32 + 93.0698 C7H9+ 1 93.0699 -1.15 + 95.0855 C7H11+ 1 95.0855 -0.74 + 97.0647 C6H9O+ 1 97.0648 -1.05 + 99.0439 C5H7O2+ 1 99.0441 -1.19 + 105.0698 C8H9+ 1 105.0699 -1.1 + 107.0854 C8H11+ 1 107.0855 -1.37 + 109.0646 C7H9O+ 1 109.0648 -1.62 + 111.0439 C6H7O2+ 1 111.0441 -0.96 + 117.0697 C9H9+ 1 117.0699 -1.18 + 119.0853 C9H11+ 1 119.0855 -1.55 + 121.0646 C8H9O+ 1 121.0648 -1.7 + 121.1011 C9H13+ 1 121.1012 -0.96 + 123.0803 C8H11O+ 1 123.0804 -1.37 + 128.0621 C10H8+ 1 128.0621 0.27 + 129.0697 C10H9+ 1 129.0699 -1.38 + 130.0774 C10H10+ 1 130.0777 -2.55 + 131.0853 C10H11+ 1 131.0855 -1.36 + 133.0647 C9H9O+ 1 133.0648 -1.04 + 133.101 C10H13+ 1 133.1012 -1.33 + 135.0802 C9H11O+ 1 135.0804 -1.47 + 135.1169 C10H15+ 1 135.1168 0.5 + 137.096 C9H13O+ 1 137.0961 -0.45 + 141.0697 C11H9+ 1 141.0699 -1.29 + 142.0775 C11H10+ 1 142.0777 -1.18 + 143.0854 C11H11+ 1 143.0855 -1.18 + 145.0645 C10H9O+ 1 145.0648 -1.85 + 145.101 C11H13+ 1 145.1012 -0.96 + 147.0803 C10H11O+ 1 147.0804 -0.99 + 147.1166 C11H15+ 1 147.1168 -1.26 + 149.0959 C10H13O+ 1 149.0961 -1.39 + 154.0774 C12H10+ 1 154.0777 -1.65 + 155.0853 C12H11+ 1 155.0855 -1.26 + 156.093 C12H12+ 1 156.0934 -2.43 + 157.101 C12H13+ 1 157.1012 -0.97 + 158.0726 C11H10O+ 1 158.0726 0.15 + 159.0802 C11H11O+ 1 159.0804 -1.48 + 159.1167 C12H15+ 1 159.1168 -0.96 + 161.0959 C11H13O+ 1 161.0961 -1.18 + 163.1116 C11H15O+ 1 163.1117 -1.06 + 165.0908 C10H13O2+ 1 165.091 -1.45 + 167.0854 C13H11+ 1 167.0855 -0.9 + 168.0932 C13H12+ 1 168.0934 -0.61 + 169.101 C13H13+ 1 169.1012 -1.15 + 170.1088 C13H14+ 1 170.109 -1.41 + 171.0806 C12H11O+ 1 171.0804 0.8 + 171.1166 C13H15+ 1 171.1168 -1.39 + 173.0958 C12H13O+ 1 173.0961 -1.41 + 175.1115 C12H15O+ 1 175.1117 -1.65 + 177.1278 C12H17O+ 1 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71.0489 7454.6 23 + 77.0382 980.4 3 + 79.0541 37487.2 120 + 81.0697 12023.7 38 + 83.049 40020.7 128 + 85.0647 2516.6 8 + 91.0541 36288.3 116 + 93.0698 30684.7 98 + 95.0855 9913 31 + 97.0647 88012.8 282 + 99.0439 36854.4 118 + 105.0698 70048.3 224 + 107.0854 311369.3 999 + 109.0646 12686.9 40 + 111.0439 6443.6 20 + 117.0697 10122.4 32 + 119.0853 51146.6 164 + 121.0646 6953.9 22 + 121.1011 16146.8 51 + 123.0803 9639.2 30 + 128.0621 2737.8 8 + 129.0697 8159.6 26 + 130.0774 1817.6 5 + 131.0853 33335 106 + 133.0647 5821.6 18 + 133.101 23169.2 74 + 135.0802 9826.4 31 + 135.1169 2392.2 7 + 137.096 3024.7 9 + 141.0697 5442.7 17 + 142.0775 3795.7 12 + 143.0854 42728.3 137 + 145.0645 3007.7 9 + 145.101 44278 142 + 147.0803 15139.1 48 + 147.1166 8598.3 27 + 149.0959 13323.1 42 + 154.0774 4065.3 13 + 155.0853 12404.1 39 + 156.093 3050.2 9 + 157.101 23974.1 76 + 158.0726 1490.9 4 + 159.0802 9561.4 30 + 159.1167 14689.2 47 + 161.0959 16362.1 52 + 163.1116 8723.2 27 + 165.0908 3313.8 10 + 167.0854 3098.7 9 + 168.0932 3125 10 + 169.101 30963.2 99 + 170.1088 5538.5 17 + 171.0806 2696.3 8 + 171.1166 8725.7 27 + 173.0958 25474.7 81 + 175.1115 14489.7 46 + 177.1278 3216.2 10 + 179.0855 2062.9 6 + 179.1067 3879.9 12 + 181.101 9735 31 + 183.1166 16973.6 54 + 185.1323 11656.5 37 + 187.1115 13339.8 42 + 189.127 1623.7 5 + 193.1011 2012.9 6 + 195.1166 7361.8 23 + 197.0954 1288.3 4 + 197.1321 4557.1 14 + 199.1112 2967 9 + 205.1218 4110.5 13 + 207.1169 2441.1 7 + 209.1321 4796.3 15 + 213.127 2605.7 8 + 221.1322 3952.9 12 + 223.1479 4830.5 15 + 225.1263 1210.5 3 + 227.143 1662.1 5 + 235.1477 2932.6 9 + 237.1633 1924.2 6 + 253.159 2115.3 6 + 261.164 1464.4 4 + 283.1684 2127.7 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA0501237762PH.txt b/UFZ/MSBNK-UFZ-WANA0501237762PH.txt new file mode 100644 index 00000000000..2affc5a36a5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0501237762PH.txt @@ -0,0 +1,169 @@ +ACCESSION: MSBNK-UFZ-WANA0501237762PH +RECORD_TITLE: Canrenone; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Canrenone +CH$NAME: (9S,14S)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5`-oxolane]-2`,3-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H28O3 +CH$EXACT_MASS: 340.203844756 +CH$SMILES: CC12CC[C@H]3C(C=CC4=CC(=O)CCC34C)[C@@H]1CCC21CCC(=O)O1 +CH$IUPAC: InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16?,17-,18-,20?,21?,22?/m0/s1 +CH$LINK: CAS 976-71-6 +CH$LINK: CHEBI 181292 +CH$LINK: PUBCHEM CID:24728626 +CH$LINK: INCHIKEY UJVLDDZCTMKXJK-AFDHUMPMSA-N +CH$LINK: CHEMSPIDER 21112020 +CH$LINK: COMPTOX DTXSID3045930 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.465 min +MS$FOCUSED_ION: BASE_PEAK 289.2162 +MS$FOCUSED_ION: PRECURSOR_M/Z 341.2111 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5398710 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-3900000000-2da9e7b719f4164018d4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -1.18 + 55.054 C4H7+ 1 55.0542 -3.41 + 67.0542 C5H7+ 1 67.0542 -0.99 + 71.0492 C4H7O+ 1 71.0491 0.35 + 77.0388 C6H5+ 1 77.0386 3.05 + 79.0543 C6H7+ 1 79.0542 0.9 + 81.07 C6H9+ 1 81.0699 1 + 83.0492 C5H7O+ 1 83.0491 0.83 + 85.0648 C5H9O+ 1 85.0648 0.37 + 91.0543 C7H7+ 1 91.0542 1.28 + 93.07 C7H9+ 1 93.0699 1.48 + 95.0857 C7H11+ 1 95.0855 1.43 + 97.0649 C6H9O+ 1 97.0648 1.39 + 99.0442 C5H7O2+ 1 99.0441 1.28 + 105.07 C8H9+ 1 105.0699 1.37 + 107.0856 C8H11+ 1 107.0855 1.06 + 109.0648 C7H9O+ 1 109.0648 0.34 + 111.044 C6H7O2+ 1 111.0441 -0.55 + 117.07 C9H9+ 1 117.0699 0.85 + 119.0857 C9H11+ 1 119.0855 1.14 + 121.0651 C8H9O+ 1 121.0648 2.33 + 121.1012 C9H13+ 1 121.1012 -0.14 + 123.0806 C8H11O+ 1 123.0804 0.92 + 128.0621 C10H8+ 1 128.0621 0.51 + 129.0701 C10H9+ 1 129.0699 1.69 + 130.0776 C10H10+ 1 130.0777 -0.79 + 131.0856 C10H11+ 1 131.0855 0.85 + 133.0649 C9H9O+ 1 133.0648 1.14 + 133.1014 C10H13+ 1 133.1012 1.76 + 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C14H17+ 1 185.1325 -0.02 + 187.1116 C13H15O+ 1 187.1117 -0.94 + 193.1011 C15H13+ 1 193.1012 -0.62 + 195.1171 C15H15+ 1 195.1168 1.51 + 197.1323 C15H17+ 1 197.1325 -0.66 +PK$NUM_PEAK: 62 +PK$PEAK: m/z int. rel.int. + 55.0178 2236.6 16 + 55.054 2192.4 16 + 67.0542 3783.4 28 + 71.0492 4902.8 37 + 77.0388 1078.8 8 + 79.0543 29735.3 225 + 81.07 6418 48 + 83.0492 22763.2 172 + 85.0648 1095.9 8 + 91.0543 26635 201 + 93.07 17993.9 136 + 95.0857 5390.3 40 + 97.0649 43369.1 328 + 99.0442 10113 76 + 105.07 43794.8 331 + 107.0856 131905.7 999 + 109.0648 7164.8 54 + 111.044 2040.9 15 + 117.07 8470.4 64 + 119.0857 26039.9 197 + 121.0651 4209.5 31 + 121.1012 6643.5 50 + 123.0806 3678.8 27 + 128.0621 2826 21 + 129.0701 6762.8 51 + 130.0776 2430.4 18 + 131.0856 17533 132 + 133.0649 2564.1 19 + 133.1014 8581.4 64 + 135.0804 4364 33 + 137.0962 1243.3 9 + 141.0699 3984.7 30 + 142.0779 4160.4 31 + 143.0857 19678.4 149 + 145.0646 1984.5 15 + 145.1013 18610.8 140 + 147.0807 4282.2 32 + 147.1171 1713.9 12 + 149.0964 4283.1 32 + 154.0776 3402.6 25 + 155.0857 7509.8 56 + 156.0934 1604 12 + 157.1013 8404.2 63 + 159.0802 3574.4 27 + 159.1171 5173.9 39 + 161.0961 4574.5 34 + 163.1121 2913.1 22 + 167.0848 1361.9 10 + 168.0936 1853.1 14 + 169.1012 11293.6 85 + 170.1091 2937 22 + 171.1171 4049.4 30 + 173.0962 7231.4 54 + 175.1118 4226.4 32 + 179.0856 1559.8 11 + 181.1015 4976.4 37 + 183.1171 6183.4 46 + 185.1325 3105.6 23 + 187.1116 2515.7 19 + 193.1011 1475.3 11 + 195.1171 3211.7 24 + 197.1323 1476.3 11 +// diff --git a/UFZ/MSBNK-UFZ-WANA050125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA050125AF82PH.txt new file mode 100644 index 00000000000..b903e27134a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA050125AF82PH.txt @@ -0,0 +1,141 @@ +ACCESSION: MSBNK-UFZ-WANA050125AF82PH +RECORD_TITLE: Canrenone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Canrenone +CH$NAME: (9S,14S)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5`-oxolane]-2`,3-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H28O3 +CH$EXACT_MASS: 340.203844756 +CH$SMILES: CC12CC[C@H]3C(C=CC4=CC(=O)CCC34C)[C@@H]1CCC21CCC(=O)O1 +CH$IUPAC: InChI=1S/C22H28O3/c1-20-9-5-15(23)13-14(20)3-4-16-17(20)6-10-21(2)18(16)7-11-22(21)12-8-19(24)25-22/h3-4,13,16-18H,5-12H2,1-2H3/t16?,17-,18-,20?,21?,22?/m0/s1 +CH$LINK: CAS 976-71-6 +CH$LINK: CHEBI 181292 +CH$LINK: PUBCHEM CID:24728626 +CH$LINK: INCHIKEY UJVLDDZCTMKXJK-AFDHUMPMSA-N +CH$LINK: CHEMSPIDER 21112020 +CH$LINK: COMPTOX DTXSID3045930 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.465 min +MS$FOCUSED_ION: BASE_PEAK 289.2162 +MS$FOCUSED_ION: PRECURSOR_M/Z 341.2111 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5398710 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-5900000000-1114eb31b3a869613254 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0177 C3H3O+ 1 55.0178 -2.42 + 55.054 C4H7+ 1 55.0542 -3.75 + 67.0542 C5H7+ 1 67.0542 -0.42 + 71.0491 C4H7O+ 1 71.0491 -0.94 + 79.0543 C6H7+ 1 79.0542 0.71 + 81.0699 C6H9+ 1 81.0699 0.63 + 83.0492 C5H7O+ 1 83.0491 0.37 + 91.0543 C7H7+ 1 91.0542 1.19 + 93.07 C7H9+ 1 93.0699 1.48 + 95.0856 C7H11+ 1 95.0855 0.7 + 97.0649 C6H9O+ 1 97.0648 1.55 + 99.0442 C5H7O2+ 1 99.0441 1.51 + 105.07 C8H9+ 1 105.0699 1.08 + 107.0856 C8H11+ 1 107.0855 1.13 + 109.0648 C7H9O+ 1 109.0648 -0.36 + 115.0545 C9H7+ 1 115.0542 2.32 + 117.0699 C9H9+ 1 117.0699 0.06 + 119.0857 C9H11+ 1 119.0855 1.08 + 121.0649 C8H9O+ 1 121.0648 0.75 + 121.1014 C9H13+ 1 121.1012 1.88 + 123.0808 C8H11O+ 1 123.0804 2.78 + 128.0622 C10H8+ 1 128.0621 1.22 + 129.07 C10H9+ 1 129.0699 1.33 + 130.0777 C10H10+ 1 130.0777 -0.08 + 131.0856 C10H11+ 1 131.0855 0.62 + 133.0651 C9H9O+ 1 133.0648 2.17 + 133.1015 C10H13+ 1 133.1012 2.45 + 141.0701 C11H9+ 1 141.0699 1.85 + 142.078 C11H10+ 1 142.0777 1.82 + 143.0858 C11H11+ 1 143.0855 1.59 + 145.1013 C11H13+ 1 145.1012 1.04 + 147.0805 C10H11O+ 1 147.0804 0.15 + 149.0959 C10H13O+ 1 149.0961 -1.39 + 154.0775 C12H10+ 1 154.0777 -1.46 + 155.0857 C12H11+ 1 155.0855 1.4 + 157.1014 C12H13+ 1 157.1012 1.37 + 159.0803 C11H11O+ 1 159.0804 -1.1 + 159.1168 C12H15+ 1 159.1168 -0.39 + 161.0962 C11H13O+ 1 161.0961 0.43 + 167.086 C13H11+ 1 167.0855 3.03 + 168.094 C13H12+ 1 168.0934 3.65 + 169.1012 C13H13+ 1 169.1012 0.3 + 170.1091 C13H14+ 1 170.109 0.84 + 173.0961 C12H13O+ 1 173.0961 -0.09 + 179.0863 C14H11+ 1 179.0855 4.38 + 181.1013 C14H13+ 1 181.1012 0.46 + 183.1174 C14H15+ 1 183.1168 2.88 + 185.1323 C14H17+ 1 185.1325 -0.93 +PK$NUM_PEAK: 48 +PK$PEAK: m/z int. rel.int. + 55.0177 1783 28 + 55.054 2007.8 32 + 67.0542 3506.3 56 + 71.0491 2158.3 35 + 79.0543 25993.9 421 + 81.0699 3976.2 64 + 83.0492 13134.6 213 + 91.0543 31164.1 505 + 93.07 12493.8 202 + 95.0856 3084.6 50 + 97.0649 21977.9 356 + 99.0442 3918.4 63 + 105.07 31559.8 511 + 107.0856 61586.1 999 + 109.0648 3940.2 63 + 115.0545 1503.9 24 + 117.0699 6595.1 106 + 119.0857 14233.8 230 + 121.0649 2085.7 33 + 121.1014 2327.9 37 + 123.0808 1991.1 32 + 128.0622 4369.7 70 + 129.07 5908.5 95 + 130.0777 1854.3 30 + 131.0856 10249.2 166 + 133.0651 2036 33 + 133.1015 3578.7 58 + 141.0701 2807.8 45 + 142.078 4542.3 73 + 143.0858 10062.4 163 + 145.1013 10197.6 165 + 147.0805 1735.4 28 + 149.0959 1560.3 25 + 154.0775 2781.5 45 + 155.0857 5877.9 95 + 157.1014 4281 69 + 159.0803 1676 27 + 159.1168 1660.1 26 + 161.0962 1703.4 27 + 167.086 1640.8 26 + 168.094 1553.3 25 + 169.1012 3718.1 60 + 170.1091 1754.3 28 + 173.0961 2259.7 36 + 179.0863 1864.6 30 + 181.1013 2695.9 43 + 183.1174 2344.5 38 + 185.1323 1269.9 20 +// diff --git a/UFZ/MSBNK-UFZ-WANA050201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA050201AD6CPH.txt new file mode 100644 index 00000000000..bce454b0e63 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA050201AD6CPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA050201AD6CPH +RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Androstene-3,17-dione +CH$NAME: Androstenedione +CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H26O2 +CH$EXACT_MASS: 286.193280072 +CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O +CH$IUPAC: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 +CH$LINK: CAS 63-05-8 +CH$LINK: CHEBI 16422 +CH$LINK: KEGG D00051 +CH$LINK: LIPIDMAPS LMST02020007 +CH$LINK: PUBCHEM CID:6128 +CH$LINK: INCHIKEY AEMFNILZOJDQLW-QAGGRKNESA-N +CH$LINK: CHEMSPIDER 5898 +CH$LINK: COMPTOX DTXSID8024523 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.064 min +MS$FOCUSED_ION: BASE_PEAK 287.2006 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.2006 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14662505 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0090000000-ee3e01a41e0613e9a213 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0647 C6H9O+ 1 97.0648 -0.63 + 287.1997 C19H27O2+ 1 287.2006 -3.09 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 97.0647 4170.6 2 + 287.1997 1459135.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA050203B085PH.txt b/UFZ/MSBNK-UFZ-WANA050203B085PH.txt new file mode 100644 index 00000000000..c3443d9564c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA050203B085PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA050203B085PH +RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Androstene-3,17-dione +CH$NAME: Androstenedione +CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H26O2 +CH$EXACT_MASS: 286.193280072 +CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O +CH$IUPAC: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 +CH$LINK: CAS 63-05-8 +CH$LINK: CHEBI 16422 +CH$LINK: KEGG D00051 +CH$LINK: LIPIDMAPS LMST02020007 +CH$LINK: PUBCHEM CID:6128 +CH$LINK: INCHIKEY AEMFNILZOJDQLW-QAGGRKNESA-N +CH$LINK: CHEMSPIDER 5898 +CH$LINK: COMPTOX DTXSID8024523 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.064 min +MS$FOCUSED_ION: BASE_PEAK 287.2006 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.2006 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14662505 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0090000000-ec94996b549d425c02d9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0646 C6H9O+ 1 97.0648 -2.2 + 109.0645 C7H9O+ 1 109.0648 -2.3 + 269.1895 C19H25O+ 1 269.19 -2.01 + 287.1999 C19H27O2+ 1 287.2006 -2.24 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 97.0646 24016.2 34 + 109.0645 7524.7 10 + 269.1895 2432.4 3 + 287.1999 694495.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA050205070APH.txt b/UFZ/MSBNK-UFZ-WANA050205070APH.txt new file mode 100644 index 00000000000..0ed66ed0a3c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA050205070APH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA050205070APH +RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Androstene-3,17-dione +CH$NAME: Androstenedione +CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H26O2 +CH$EXACT_MASS: 286.193280072 +CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O +CH$IUPAC: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 +CH$LINK: CAS 63-05-8 +CH$LINK: CHEBI 16422 +CH$LINK: KEGG D00051 +CH$LINK: LIPIDMAPS LMST02020007 +CH$LINK: PUBCHEM CID:6128 +CH$LINK: INCHIKEY AEMFNILZOJDQLW-QAGGRKNESA-N +CH$LINK: CHEMSPIDER 5898 +CH$LINK: COMPTOX DTXSID8024523 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.064 min +MS$FOCUSED_ION: BASE_PEAK 287.2006 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.2006 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14662505 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-2190000000-9c210eee71bc1fba5f4d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0649 C6H9O+ 1 97.0648 0.63 + 109.0649 C7H9O+ 1 109.0648 0.64 + 123.0807 C8H11O+ 1 123.0804 2.21 + 133.1006 C10H13+ 1 133.1012 -4.22 + 147.117 C11H15+ 1 147.1168 0.89 + 173.1327 C13H17+ 1 173.1325 1.39 + 185.1327 C14H17+ 1 185.1325 1.04 + 187.1476 C14H19+ 1 187.1481 -2.62 + 209.1334 C16H17+ 1 209.1325 4.35 + 211.1482 C16H19+ 1 211.1481 0.21 + 229.1592 C16H21O+ 1 229.1587 2.32 + 251.1797 C19H23+ 1 251.1794 0.89 + 269.1899 C19H25O+ 1 269.19 -0.31 + 287.2005 C19H27O2+ 1 287.2006 -0.33 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 97.0649 113627.6 336 + 109.0649 50220.7 148 + 123.0807 4600.5 13 + 133.1006 1190.2 3 + 147.117 1686 4 + 173.1327 4076.9 12 + 185.1327 1991.9 5 + 187.1476 2119.8 6 + 209.1334 1039.6 3 + 211.1482 4771.9 14 + 229.1592 1657.3 4 + 251.1797 3967.8 11 + 269.1899 13404.5 39 + 287.2005 337505.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA050211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA050211C9CFPH.txt new file mode 100644 index 00000000000..fc35a4acd23 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA050211C9CFPH.txt @@ -0,0 +1,148 @@ +ACCESSION: MSBNK-UFZ-WANA050211C9CFPH +RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Androstene-3,17-dione +CH$NAME: Androstenedione +CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H26O2 +CH$EXACT_MASS: 286.193280072 +CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O +CH$IUPAC: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 +CH$LINK: CAS 63-05-8 +CH$LINK: CHEBI 16422 +CH$LINK: KEGG D00051 +CH$LINK: LIPIDMAPS LMST02020007 +CH$LINK: PUBCHEM CID:6128 +CH$LINK: INCHIKEY AEMFNILZOJDQLW-QAGGRKNESA-N +CH$LINK: CHEMSPIDER 5898 +CH$LINK: COMPTOX DTXSID8024523 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.080 min +MS$FOCUSED_ION: BASE_PEAK 287.2007 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.2006 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10230983 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052k-9760000000-c44864ee92e97541e3d9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.054 C6H7+ 1 79.0542 -2.83 + 81.0696 C6H9+ 1 81.0699 -3.28 + 83.049 C5H7O+ 1 83.0491 -2.15 + 93.0698 C7H9+ 1 93.0699 -0.72 + 95.0851 C7H11+ 1 95.0855 -4.59 + 97.0646 C6H9O+ 1 97.0648 -2 + 105.0696 C8H9+ 1 105.0699 -2.89 + 107.0854 C8H11+ 1 107.0855 -1.43 + 109.0645 C7H9O+ 1 109.0648 -2.31 + 119.0852 C9H11+ 1 119.0855 -2.77 + 121.0644 C8H9O+ 1 121.0648 -2.84 + 121.1008 C9H13+ 1 121.1012 -2.85 + 123.0802 C8H11O+ 1 123.0804 -2.18 + 131.0851 C10H11+ 1 131.0855 -3.12 + 133.1011 C10H13+ 1 133.1012 -0.32 + 135.1165 C10H15+ 1 135.1168 -2.69 + 143.0852 C11H11+ 1 143.0855 -2.27 + 145.1009 C11H13+ 1 145.1012 -1.92 + 147.0801 C10H11O+ 1 147.0804 -2.15 + 147.1166 C11H15+ 1 147.1168 -1.49 + 149.0955 C10H13O+ 1 149.0961 -4.17 + 149.1318 C11H17+ 1 149.1325 -4.54 + 159.1165 C12H15+ 1 159.1168 -2.22 + 161.0957 C11H13O+ 1 161.0961 -2.44 + 161.1324 C12H17+ 1 161.1325 -0.41 + 163.1114 C11H15O+ 1 163.1117 -2.14 + 169.1011 C13H13+ 1 169.1012 -0.32 + 171.1165 C13H15+ 1 171.1168 -1.91 + 173.1322 C13H17+ 1 173.1325 -1.88 + 175.1122 C12H15O+ 1 175.1117 2.39 + 177.1273 C12H17O+ 1 177.1274 -0.64 + 185.1322 C14H17+ 1 185.1325 -1.75 + 187.1477 C14H19+ 1 187.1481 -2.12 + 189.1276 C13H17O+ 1 189.1274 1.36 + 191.1426 C13H19O+ 1 191.143 -2.22 + 195.1167 C15H15+ 1 195.1168 -0.62 + 199.1476 C15H19+ 1 199.1481 -2.48 + 203.1429 C14H19O+ 1 203.143 -0.76 + 205.1584 C14H21O+ 1 205.1587 -1.32 + 209.132 C16H17+ 1 209.1325 -2.25 + 211.1478 C16H19+ 1 211.1481 -1.41 + 213.1266 C15H17O+ 1 213.1274 -3.91 + 217.1579 C15H21O+ 1 217.1587 -3.79 + 225.1636 C17H21+ 1 225.1638 -0.92 + 227.1789 C17H23+ 1 227.1794 -2.18 + 229.1582 C16H21O+ 1 229.1587 -2.17 + 241.195 C18H25+ 1 241.1951 -0.17 + 251.179 C19H23+ 1 251.1794 -1.55 + 269.1895 C19H25O+ 1 269.19 -1.7 + 287.2 C19H27O2+ 1 287.2006 -1.79 +PK$NUM_PEAK: 50 +PK$PEAK: m/z int. rel.int. + 79.054 2967.2 5 + 81.0696 3398.3 6 + 83.049 18166.3 34 + 93.0698 2245.8 4 + 95.0851 3116.6 5 + 97.0646 532340.9 999 + 105.0696 2172.5 4 + 107.0854 4072.3 7 + 109.0645 316025 593 + 119.0852 5526.6 10 + 121.0644 1666 3 + 121.1008 3763.4 7 + 123.0802 28874.4 54 + 131.0851 3931.5 7 + 133.1011 7628.2 14 + 135.1165 1662.1 3 + 143.0852 3105.8 5 + 145.1009 12109.2 22 + 147.0801 1379.9 2 + 147.1166 8480.5 15 + 149.0955 1738.6 3 + 149.1318 1525 2 + 159.1165 12071.6 22 + 161.0957 1944.4 3 + 161.1324 5075.4 9 + 163.1114 2517.1 4 + 169.1011 2473.3 4 + 171.1165 3064.9 5 + 173.1322 22181.6 41 + 175.1122 1870.7 3 + 177.1273 1636.3 3 + 185.1322 10470.7 19 + 187.1477 9284.5 17 + 189.1276 1649.1 3 + 191.1426 2728.8 5 + 195.1167 3792.2 7 + 199.1476 3697 6 + 203.1429 1954.8 3 + 205.1584 2600 4 + 209.132 5099.1 9 + 211.1478 19560.5 36 + 213.1266 1818.2 3 + 217.1579 4887.7 9 + 225.1636 2219 4 + 227.1789 5094.7 9 + 229.1582 11178.1 20 + 241.195 2719.2 5 + 251.179 16560.9 31 + 269.1895 40296 75 + 287.2 278034.2 521 +// diff --git a/UFZ/MSBNK-UFZ-WANA050213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA050213D9F1PH.txt new file mode 100644 index 00000000000..36278604868 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA050213D9F1PH.txt @@ -0,0 +1,138 @@ +ACCESSION: MSBNK-UFZ-WANA050213D9F1PH +RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Androstene-3,17-dione +CH$NAME: Androstenedione +CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H26O2 +CH$EXACT_MASS: 286.193280072 +CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O +CH$IUPAC: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 +CH$LINK: CAS 63-05-8 +CH$LINK: CHEBI 16422 +CH$LINK: KEGG D00051 +CH$LINK: LIPIDMAPS LMST02020007 +CH$LINK: PUBCHEM CID:6128 +CH$LINK: INCHIKEY AEMFNILZOJDQLW-QAGGRKNESA-N +CH$LINK: CHEMSPIDER 5898 +CH$LINK: COMPTOX DTXSID8024523 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.080 min +MS$FOCUSED_ION: BASE_PEAK 287.2007 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.2006 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10230983 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052b-9810000000-df433808892594507f77 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0542 C6H7+ 1 79.0542 -0.12 + 81.07 C6H9+ 1 81.0699 1.52 + 83.0492 C5H7O+ 1 83.0491 1.07 + 93.0699 C7H9+ 1 93.0699 0.75 + 95.0857 C7H11+ 1 95.0855 1.91 + 97.0649 C6H9O+ 1 97.0648 1.54 + 105.07 C8H9+ 1 105.0699 1.46 + 107.0856 C8H11+ 1 107.0855 1 + 109.0649 C7H9O+ 1 109.0648 1.12 + 119.0857 C9H11+ 1 119.0855 1.14 + 121.1013 C9H13+ 1 121.1012 1.06 + 123.0806 C8H11O+ 1 123.0804 1.16 + 131.0859 C10H11+ 1 131.0855 2.93 + 133.1013 C10H13+ 1 133.1012 0.83 + 135.1168 C10H15+ 1 135.1168 -0.31 + 137.0958 C9H13O+ 1 137.0961 -1.81 + 143.0857 C11H11+ 1 143.0855 1.25 + 145.1013 C11H13+ 1 145.1012 1.13 + 147.117 C11H15+ 1 147.1168 1.21 + 149.0963 C10H13O+ 1 149.0961 1.56 + 157.101 C12H13+ 1 157.1012 -0.98 + 159.1171 C12H15+ 1 159.1168 1.71 + 161.133 C12H17+ 1 161.1325 3 + 169.1013 C13H13+ 1 169.1012 0.85 + 171.1173 C13H15+ 1 171.1168 2.72 + 173.1326 C13H17+ 1 173.1325 0.59 + 175.1119 C12H15O+ 1 175.1117 1.08 + 177.1281 C12H17O+ 1 177.1274 3.92 + 183.1171 C14H15+ 1 183.1168 1.29 + 185.1327 C14H17+ 1 185.1325 1.05 + 187.1483 C14H19+ 1 187.1481 0.98 + 191.1431 C13H19O+ 1 191.143 0.41 + 195.1166 C15H15+ 1 195.1168 -1.01 + 199.1484 C15H19+ 1 199.1481 1.12 + 209.1325 C16H17+ 1 209.1325 0.09 + 211.1483 C16H19+ 1 211.1481 0.98 + 217.1583 C15H21O+ 1 217.1587 -1.76 + 223.1485 C17H19+ 1 223.1481 1.51 + 225.1637 C17H21+ 1 225.1638 -0.52 + 227.1426 C16H19O+ 1 227.143 -1.74 + 227.1791 C17H23+ 1 227.1794 -1.64 + 229.1586 C16H21O+ 1 229.1587 -0.44 + 251.1795 C19H23+ 1 251.1794 0.21 + 269.1902 C19H25O+ 1 269.19 0.68 + 287.2007 C19H27O2+ 1 287.2006 0.55 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 79.0542 2324.5 6 + 81.07 4871.5 13 + 83.0492 11704.8 32 + 93.0699 2912.9 8 + 95.0857 3650.1 10 + 97.0649 359822.6 999 + 105.07 3345.5 9 + 107.0856 3504.4 9 + 109.0649 246082.7 683 + 119.0857 5476.4 15 + 121.1013 3119.4 8 + 123.0806 27206.4 75 + 131.0859 3253.4 9 + 133.1013 9613.8 26 + 135.1168 1624.1 4 + 137.0958 1815 5 + 143.0857 3011.9 8 + 145.1013 8952.1 24 + 147.117 5562.8 15 + 149.0963 1156.8 3 + 157.101 2614.4 7 + 159.1171 7891.6 21 + 161.133 2737.1 7 + 169.1013 2216.4 6 + 171.1173 4034.4 11 + 173.1326 12284.4 34 + 175.1119 1322.7 3 + 177.1281 1344.2 3 + 183.1171 2341.2 6 + 185.1327 7417 20 + 187.1483 4078.9 11 + 191.1431 1344.2 3 + 195.1166 2117 5 + 199.1484 2365.8 6 + 209.1325 2176 6 + 211.1483 11184.1 31 + 217.1583 2370.5 6 + 223.1485 1267 3 + 225.1637 1466.8 4 + 227.1426 1175.3 3 + 227.1791 3530.9 9 + 229.1586 5767 16 + 251.1795 4763.1 13 + 269.1902 11331.8 31 + 287.2007 31252.4 86 +// diff --git a/UFZ/MSBNK-UFZ-WANA0502155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0502155BE0PH.txt new file mode 100644 index 00000000000..83f7138cd42 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0502155BE0PH.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-UFZ-WANA0502155BE0PH +RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Androstene-3,17-dione +CH$NAME: Androstenedione +CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H26O2 +CH$EXACT_MASS: 286.193280072 +CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O +CH$IUPAC: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 +CH$LINK: CAS 63-05-8 +CH$LINK: CHEBI 16422 +CH$LINK: KEGG D00051 +CH$LINK: LIPIDMAPS LMST02020007 +CH$LINK: PUBCHEM CID:6128 +CH$LINK: INCHIKEY AEMFNILZOJDQLW-QAGGRKNESA-N +CH$LINK: CHEMSPIDER 5898 +CH$LINK: COMPTOX DTXSID8024523 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.080 min +MS$FOCUSED_ION: BASE_PEAK 287.2007 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.2006 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10230983 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052b-8900000000-8a0dfcac9503ef79b694 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0543 C6H7+ 1 79.0542 1.52 + 81.07 C6H9+ 1 81.0699 1.8 + 83.0493 C5H7O+ 1 83.0491 1.89 + 93.0701 C7H9+ 1 93.0699 2.31 + 95.0857 C7H11+ 1 95.0855 2.23 + 97.065 C6H9O+ 1 97.0648 2.64 + 105.0702 C8H9+ 1 105.0699 2.62 + 107.0859 C8H11+ 1 107.0855 3.42 + 109.065 C7H9O+ 1 109.0648 2.31 + 117.0702 C9H9+ 1 117.0699 2.72 + 119.0859 C9H11+ 1 119.0855 2.81 + 121.1015 C9H13+ 1 121.1012 2.82 + 123.0807 C8H11O+ 1 123.0804 2.47 + 131.0858 C10H11+ 1 131.0855 1.89 + 133.1016 C10H13+ 1 133.1012 2.89 + 135.0805 C9H11O+ 1 135.0804 0.09 + 135.1172 C10H15+ 1 135.1168 2.73 + 143.0858 C11H11+ 1 143.0855 2 + 145.1014 C11H13+ 1 145.1012 1.55 + 147.08 C10H11O+ 1 147.0804 -3.09 + 147.1171 C11H15+ 1 147.1168 1.52 + 149.1325 C11H17+ 1 149.1325 0.47 + 157.1011 C12H13+ 1 157.1012 -0.2 + 159.1173 C12H15+ 1 159.1168 3.24 + 169.1017 C13H13+ 1 169.1012 3.11 + 171.1175 C13H15+ 1 171.1168 4.06 + 173.1328 C13H17+ 1 173.1325 1.82 + 183.1173 C14H15+ 1 183.1168 2.54 + 185.133 C14H17+ 1 185.1325 2.95 + 187.1483 C14H19+ 1 187.1481 0.74 + 195.1174 C15H15+ 1 195.1168 2.82 + 211.1485 C16H19+ 1 211.1481 1.85 + 229.1598 C16H21O+ 1 229.1587 4.82 + 251.1792 C19H23+ 1 251.1794 -0.89 + 269.1907 C19H25O+ 1 269.19 2.61 + 287.2009 C19H27O2+ 1 287.2006 1.08 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 79.0543 5614.4 19 + 81.07 6470.4 22 + 83.0493 8074.8 28 + 93.0701 5909.6 20 + 95.0857 3224.1 11 + 97.065 287578.3 999 + 105.0702 5866.5 20 + 107.0859 4155.6 14 + 109.065 220854 767 + 117.0702 1094.2 3 + 119.0859 4725.1 16 + 121.1015 3628.2 12 + 123.0807 29454.3 102 + 131.0858 4141.4 14 + 133.1016 9679.8 33 + 135.0805 1253.7 4 + 135.1172 1777.8 6 + 143.0858 3063 10 + 145.1014 9720.1 33 + 147.08 1330.8 4 + 147.1171 4478.6 15 + 149.1325 1759.3 6 + 157.1011 2270 7 + 159.1173 6534.3 22 + 169.1017 2756.3 9 + 171.1175 2867.3 9 + 173.1328 7493.4 26 + 183.1173 2081.4 7 + 185.133 5445 18 + 187.1483 2135.6 7 + 195.1174 1463.1 5 + 211.1485 4853.7 16 + 229.1598 2536.9 8 + 251.1792 1837.1 6 + 269.1907 2305.2 8 + 287.2009 2258.2 7 +// diff --git a/UFZ/MSBNK-UFZ-WANA0502213166PH.txt b/UFZ/MSBNK-UFZ-WANA0502213166PH.txt new file mode 100644 index 00000000000..9c12fe81334 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0502213166PH.txt @@ -0,0 +1,130 @@ +ACCESSION: MSBNK-UFZ-WANA0502213166PH +RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Androstene-3,17-dione +CH$NAME: Androstenedione +CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H26O2 +CH$EXACT_MASS: 286.193280072 +CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O +CH$IUPAC: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 +CH$LINK: CAS 63-05-8 +CH$LINK: CHEBI 16422 +CH$LINK: KEGG D00051 +CH$LINK: LIPIDMAPS LMST02020007 +CH$LINK: PUBCHEM CID:6128 +CH$LINK: INCHIKEY AEMFNILZOJDQLW-QAGGRKNESA-N +CH$LINK: CHEMSPIDER 5898 +CH$LINK: COMPTOX DTXSID8024523 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.075 min +MS$FOCUSED_ION: BASE_PEAK 287.2005 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.2006 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11393723 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052b-8900000000-d9ad2dcbed78915e70f7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0696 C5H9+ 1 69.0699 -4.39 + 79.054 C6H7+ 1 79.0542 -3.44 + 81.0696 C6H9+ 1 81.0699 -3.42 + 83.0489 C5H7O+ 1 83.0491 -3.31 + 91.054 C7H7+ 1 91.0542 -2.33 + 93.0697 C7H9+ 1 93.0699 -2.38 + 95.049 C6H7O+ 1 95.0491 -1.85 + 95.0853 C7H11+ 1 95.0855 -2.34 + 97.0645 C6H9O+ 1 97.0648 -2.93 + 105.0695 C8H9+ 1 105.0699 -3.13 + 107.0852 C8H11+ 1 107.0855 -2.86 + 109.0644 C7H9O+ 1 109.0648 -3.23 + 117.0694 C9H9+ 1 117.0699 -4.37 + 119.0852 C9H11+ 1 119.0855 -2.64 + 121.0644 C8H9O+ 1 121.0648 -2.9 + 121.1009 C9H13+ 1 121.1012 -2.66 + 123.0801 C8H11O+ 1 123.0804 -3.1 + 131.0851 C10H11+ 1 131.0855 -3.22 + 133.1008 C10H13+ 1 133.1012 -2.94 + 135.0803 C9H11O+ 1 135.0804 -0.79 + 135.1163 C10H15+ 1 135.1168 -3.67 + 137.0958 C9H13O+ 1 137.0961 -2 + 143.0851 C11H11+ 1 143.0855 -3.31 + 145.1007 C11H13+ 1 145.1012 -2.96 + 147.1163 C11H15+ 1 147.1168 -3.75 + 157.1008 C12H13+ 1 157.1012 -2.42 + 159.1164 C12H15+ 1 159.1168 -2.4 + 161.0954 C11H13O+ 1 161.0961 -4.59 + 161.1322 C12H17+ 1 161.1325 -1.52 + 169.1007 C13H13+ 1 169.1012 -2.59 + 171.1164 C13H15+ 1 171.1168 -2.73 + 173.1321 C13H17+ 1 173.1325 -1.99 + 181.1006 C14H13+ 1 181.1012 -3.33 + 183.1165 C14H15+ 1 183.1168 -1.53 + 185.1318 C14H17+ 1 185.1325 -3.4 + 187.1476 C14H19+ 1 187.1481 -2.95 + 195.1163 C15H15+ 1 195.1168 -2.64 + 199.1472 C15H19+ 1 199.1481 -4.86 + 209.1317 C16H17+ 1 209.1325 -3.61 + 211.1477 C16H19+ 1 211.1481 -2.04 + 229.1596 C16H21O+ 1 229.1587 4.07 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 69.0696 9533.4 13 + 79.054 30800.4 42 + 81.0696 35068.6 48 + 83.0489 22670.2 31 + 91.054 9906.7 13 + 93.0697 18122 24 + 95.049 2074.2 2 + 95.0853 16588.3 22 + 97.0645 727912.9 999 + 105.0695 19824 27 + 107.0852 15624.7 21 + 109.0644 567074.8 778 + 117.0694 5392.3 7 + 119.0852 20942 28 + 121.0644 3840.2 5 + 121.1009 9423.1 12 + 123.0801 84197.9 115 + 131.0851 13712.3 18 + 133.1008 21803.7 29 + 135.0803 2418.1 3 + 135.1163 4601.1 6 + 137.0958 3008.5 4 + 143.0851 8234.9 11 + 145.1007 21906.6 30 + 147.1163 7706.1 10 + 157.1008 8713.2 11 + 159.1164 12283.1 16 + 161.0954 2051.4 2 + 161.1322 2992.1 4 + 169.1007 7155.8 9 + 171.1164 8323.7 11 + 173.1321 11196.3 15 + 181.1006 1803.2 2 + 183.1165 6180.4 8 + 185.1318 9527.2 13 + 187.1476 4043.3 5 + 195.1163 2851.8 3 + 199.1472 2513.4 3 + 209.1317 3678 5 + 211.1477 5873.6 8 + 229.1596 2708.9 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA0502237762PH.txt b/UFZ/MSBNK-UFZ-WANA0502237762PH.txt new file mode 100644 index 00000000000..9a1985a28b8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0502237762PH.txt @@ -0,0 +1,122 @@ +ACCESSION: MSBNK-UFZ-WANA0502237762PH +RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Androstene-3,17-dione +CH$NAME: Androstenedione +CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H26O2 +CH$EXACT_MASS: 286.193280072 +CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O +CH$IUPAC: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 +CH$LINK: CAS 63-05-8 +CH$LINK: CHEBI 16422 +CH$LINK: KEGG D00051 +CH$LINK: LIPIDMAPS LMST02020007 +CH$LINK: PUBCHEM CID:6128 +CH$LINK: INCHIKEY AEMFNILZOJDQLW-QAGGRKNESA-N +CH$LINK: CHEMSPIDER 5898 +CH$LINK: COMPTOX DTXSID8024523 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.075 min +MS$FOCUSED_ION: BASE_PEAK 287.2005 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.2006 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11393723 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052b-9800000000-58cb4a57c64168c1eaf0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0176 C3H3O+ 1 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159.1168 C12H15+ 1 159.1168 0.09 + 169.1013 C13H13+ 1 169.1012 0.48 + 171.117 C13H15+ 1 171.1168 0.84 + 173.1327 C13H17+ 1 173.1325 1.1 + 181.1014 C14H13+ 1 181.1012 1.05 + 183.1161 C14H15+ 1 183.1168 -3.78 + 185.1326 C14H17+ 1 185.1325 0.47 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 55.0176 2000.4 5 + 67.0541 6302 18 + 69.0697 8262.4 24 + 77.0385 1649.7 4 + 79.0542 27441.5 82 + 81.0698 31952.5 95 + 83.0491 12321.1 36 + 91.0541 9354.4 27 + 93.0698 12699.6 37 + 95.0493 1795.9 5 + 95.0855 8637 25 + 97.0647 334048.8 999 + 105.0698 13583 40 + 107.0854 8327.5 24 + 109.0647 268394.8 802 + 117.07 3876.4 11 + 119.0854 10127.1 30 + 121.0649 2160 6 + 121.1012 4215 12 + 123.0803 40324.4 120 + 129.0699 2191.6 6 + 131.0855 7503.5 22 + 133.1011 8408 25 + 135.1168 2047.1 6 + 143.0854 5340.3 15 + 144.093 1370.3 4 + 145.1011 9545.3 28 + 147.1167 2004 5 + 155.0859 1646.5 4 + 157.101 4402 13 + 159.1168 4973.3 14 + 169.1013 2644.3 7 + 171.117 3035.8 9 + 173.1327 2482.1 7 + 181.1014 1291.5 3 + 183.1161 1868.6 5 + 185.1326 3065.6 9 +// diff --git a/UFZ/MSBNK-UFZ-WANA050225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA050225AF82PH.txt new file mode 100644 index 00000000000..7f305b6cb22 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA050225AF82PH.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-UFZ-WANA050225AF82PH +RECORD_TITLE: 4-Androstene-3,17-dione; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Androstene-3,17-dione +CH$NAME: Androstenedione +CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H26O2 +CH$EXACT_MASS: 286.193280072 +CH$SMILES: C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O +CH$IUPAC: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1 +CH$LINK: CAS 63-05-8 +CH$LINK: CHEBI 16422 +CH$LINK: KEGG D00051 +CH$LINK: LIPIDMAPS LMST02020007 +CH$LINK: PUBCHEM CID:6128 +CH$LINK: INCHIKEY AEMFNILZOJDQLW-QAGGRKNESA-N +CH$LINK: CHEMSPIDER 5898 +CH$LINK: COMPTOX DTXSID8024523 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.075 min +MS$FOCUSED_ION: BASE_PEAK 287.2005 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.2006 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11393723 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052b-9600000000-1d30c31105f6b26b96b8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0177 C3H3O+ 1 55.0178 -1.73 + 67.0542 C5H7+ 1 67.0542 -0.65 + 69.0699 C5H9+ 1 69.0699 -0.19 + 77.0389 C6H5+ 1 77.0386 3.65 + 79.0543 C6H7+ 1 79.0542 0.71 + 81.07 C6H9+ 1 81.0699 1 + 83.0492 C5H7O+ 1 83.0491 0.19 + 91.0544 C7H7+ 1 91.0542 1.36 + 93.07 C7H9+ 1 93.0699 1.48 + 95.0492 C6H7O+ 1 95.0491 0.48 + 95.0857 C7H11+ 1 95.0855 1.75 + 97.0649 C6H9O+ 1 97.0648 1.23 + 105.07 C8H9+ 1 105.0699 1.15 + 107.0858 C8H11+ 1 107.0855 2.12 + 109.0649 C7H9O+ 1 109.0648 1.04 + 117.07 C9H9+ 1 117.0699 1.11 + 119.0857 C9H11+ 1 119.0855 1.46 + 121.0651 C8H9O+ 1 121.0648 2.52 + 121.1013 C9H13+ 1 121.1012 0.81 + 123.0805 C8H11O+ 1 123.0804 0.74 + 129.0701 C10H9+ 1 129.0699 2.04 + 131.0855 C10H11+ 1 131.0855 0.04 + 133.1015 C10H13+ 1 133.1012 2.57 + 143.0856 C11H11+ 1 143.0855 0.42 + 144.0936 C11H12+ 1 144.0934 2 + 145.1014 C11H13+ 1 145.1012 1.46 + 155.0862 C12H11+ 1 155.0855 4.25 + 157.1015 C12H13+ 1 157.1012 1.75 + 159.117 C12H15+ 1 159.1168 1.05 + 169.101 C13H13+ 1 169.1012 -1.06 + 183.1167 C14H15+ 1 183.1168 -0.87 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 55.0177 3131.8 14 + 67.0542 8773.1 41 + 69.0699 9849.4 46 + 77.0389 1345.6 6 + 79.0543 35371.3 166 + 81.07 35627 167 + 83.0492 7848.8 36 + 91.0544 13142.6 61 + 93.07 11611.3 54 + 95.0492 2074.6 9 + 95.0857 9052 42 + 97.0649 212518.4 999 + 105.07 14031.7 65 + 107.0858 4357.7 20 + 109.0649 160709.4 755 + 117.07 4721 22 + 119.0857 7321.4 34 + 121.0651 1296.2 6 + 121.1013 2368.1 11 + 123.0805 23583.7 110 + 129.0701 2014.4 9 + 131.0855 5433.1 25 + 133.1015 4372.8 20 + 143.0856 3100.8 14 + 144.0936 1260.1 5 + 145.1014 5312.1 24 + 155.0862 2426.6 11 + 157.1015 1831.8 8 + 159.117 1062.5 4 + 169.101 1537 7 + 183.1167 1242.2 5 +// diff --git a/UFZ/MSBNK-UFZ-WANA050711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA050711C9CFPH.txt new file mode 100644 index 00000000000..9c89626e908 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA050711C9CFPH.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-UFZ-WANA050711C9CFPH +RECORD_TITLE: Gabapentin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Gabapentin +CH$NAME: 2-[1-(aminomethyl)cyclohexyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H17NO2 +CH$EXACT_MASS: 171.125928784 +CH$SMILES: NCC1(CC(O)=O)CCCCC1 +CH$IUPAC: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) +CH$LINK: CAS 360-70-3 +CH$LINK: CHEBI 42797 +CH$LINK: KEGG D00332 +CH$LINK: PUBCHEM CID:3446 +CH$LINK: INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3328 +CH$LINK: COMPTOX DTXSID0020074 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.817 min +MS$FOCUSED_ION: BASE_PEAK 172.134 +MS$FOCUSED_ION: PRECURSOR_M/Z 172.1332 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25571354 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0uk9-0900000000-89f1fd572bcabbe1b4e8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0177 C3H3O+ 1 55.0178 -3.17 + 67.0542 C5H7+ 1 67.0542 -0.77 + 91.0543 C7H7+ 1 91.0542 1.29 + 93.07 C7H9+ 1 93.0699 1.49 + 95.0857 C7H11+ 1 95.0855 1.35 + 109.1013 C8H13+ 1 109.1012 1.39 + 110.0966 C7H12N+ 1 110.0964 1.68 + 119.0857 C9H11+ 1 119.0855 1.4 + 126.1278 C8H16N+ 1 126.1277 0.77 + 136.1123 C9H14N+ 1 136.1121 1.72 + 137.0963 C9H13O+ 1 137.0961 1.41 + 154.1229 C9H16NO+ 1 154.1226 1.49 + 155.1068 C9H15O2+ 1 155.1067 0.62 + 172.1334 C9H18NO2+ 1 172.1332 1.25 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 55.0177 126817.1 35 + 67.0542 40841.3 11 + 91.0543 52332.4 14 + 93.07 52854.7 14 + 95.0857 187002 51 + 109.1013 100086.3 27 + 110.0966 6107.5 1 + 119.0857 293142.7 80 + 126.1278 9538.1 2 + 136.1123 15708.2 4 + 137.0963 831215.6 229 + 154.1229 3616902.5 999 + 155.1068 174925.1 48 + 172.1334 2694306.5 744 +// diff --git a/UFZ/MSBNK-UFZ-WANA050713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA050713D9F1PH.txt new file mode 100644 index 00000000000..2a29d418039 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA050713D9F1PH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA050713D9F1PH +RECORD_TITLE: Gabapentin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Gabapentin +CH$NAME: 2-[1-(aminomethyl)cyclohexyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H17NO2 +CH$EXACT_MASS: 171.125928784 +CH$SMILES: NCC1(CC(O)=O)CCCCC1 +CH$IUPAC: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) +CH$LINK: CAS 360-70-3 +CH$LINK: CHEBI 42797 +CH$LINK: KEGG D00332 +CH$LINK: PUBCHEM CID:3446 +CH$LINK: INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3328 +CH$LINK: COMPTOX DTXSID0020074 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.817 min +MS$FOCUSED_ION: BASE_PEAK 172.134 +MS$FOCUSED_ION: PRECURSOR_M/Z 172.1332 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25571354 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-1900000000-287febbdb0b6560679bc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0177 C3H3O+ 1 55.0178 -3.31 + 67.0541 C5H7+ 1 67.0542 -1.22 + 79.0546 C6H7+ 1 79.0542 4.7 + 81.07 C6H9+ 1 81.0699 1.05 + 91.0544 C7H7+ 1 91.0542 1.37 + 93.07 C7H9+ 1 93.0699 1.33 + 95.0856 C7H11+ 1 95.0855 1.27 + 109.1013 C8H13+ 1 109.1012 1.18 + 110.0966 C7H12N+ 1 110.0964 1.61 + 112.1121 C7H14N+ 1 112.1121 0.49 + 119.0857 C9H11+ 1 119.0855 1.27 + 126.1279 C8H16N+ 1 126.1277 1.08 + 136.1123 C9H14N+ 1 136.1121 1.83 + 137.0963 C9H13O+ 1 137.0961 1.41 + 154.1229 C9H16NO+ 1 154.1226 1.39 + 155.1067 C9H15O2+ 1 155.1067 0.43 + 172.1334 C9H18NO2+ 1 172.1332 1.25 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 55.0177 180842.6 80 + 67.0541 85063.6 37 + 79.0546 3104.3 1 + 81.07 5024.5 2 + 91.0544 75143 33 + 93.07 92393.3 40 + 95.0856 294408.9 130 + 109.1013 172893.8 76 + 110.0966 18308 8 + 112.1121 11388.1 5 + 119.0857 404743.4 179 + 126.1279 21372.6 9 + 136.1123 36430.6 16 + 137.0963 955737.8 423 + 154.1229 2254997 999 + 155.1067 89602.2 39 + 172.1334 699697.9 309 +// diff --git a/UFZ/MSBNK-UFZ-WANA0507155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0507155BE0PH.txt new file mode 100644 index 00000000000..fdd02500ca6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0507155BE0PH.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-UFZ-WANA0507155BE0PH +RECORD_TITLE: Gabapentin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Gabapentin +CH$NAME: 2-[1-(aminomethyl)cyclohexyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H17NO2 +CH$EXACT_MASS: 171.125928784 +CH$SMILES: NCC1(CC(O)=O)CCCCC1 +CH$IUPAC: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) +CH$LINK: CAS 360-70-3 +CH$LINK: CHEBI 42797 +CH$LINK: KEGG D00332 +CH$LINK: PUBCHEM CID:3446 +CH$LINK: INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3328 +CH$LINK: COMPTOX DTXSID0020074 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.817 min +MS$FOCUSED_ION: BASE_PEAK 172.134 +MS$FOCUSED_ION: PRECURSOR_M/Z 172.1332 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25571354 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udr-3900000000-0e9d096d982ce98c7b31 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0177 C3H3O+ 1 55.0178 -2.9 + 67.0542 C5H7+ 1 67.0542 -0.54 + 79.0543 C6H7+ 1 79.0542 1.52 + 81.07 C6H9+ 1 81.0699 1.61 + 91.0544 C7H7+ 1 91.0542 1.88 + 93.07 C7H9+ 1 93.0699 1.82 + 95.0857 C7H11+ 1 95.0855 1.67 + 109.1014 C8H13+ 1 109.1012 1.81 + 110.0966 C7H12N+ 1 110.0964 1.68 + 112.1123 C7H14N+ 1 112.1121 2.05 + 113.096 C7H13O+ 1 113.0961 -0.88 + 119.0857 C9H11+ 1 119.0855 1.66 + 126.1279 C8H16N+ 1 126.1277 1.5 + 136.1124 C9H14N+ 1 136.1121 2.4 + 137.0963 C9H13O+ 1 137.0961 1.75 + 154.1229 C9H16NO+ 1 154.1226 1.79 + 155.1068 C9H15O2+ 1 155.1067 1.21 + 172.1335 C9H18NO2+ 1 172.1332 1.6 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 55.0177 173194.7 190 + 67.0542 93133.8 102 + 79.0543 3934 4 + 81.07 10944.1 12 + 91.0544 83428.7 91 + 93.07 94506.8 104 + 95.0857 311396.5 342 + 109.1014 177133.6 195 + 110.0966 27759.4 30 + 112.1123 12223.7 13 + 113.096 2127 2 + 119.0857 300784.1 331 + 126.1279 25988.6 28 + 136.1124 42441.4 46 + 137.0963 607475.4 668 + 154.1229 907402.4 999 + 155.1068 30365.7 33 + 172.1335 130192.8 143 +// diff --git a/UFZ/MSBNK-UFZ-WANA0507213166PH.txt b/UFZ/MSBNK-UFZ-WANA0507213166PH.txt new file mode 100644 index 00000000000..4752c1168a9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0507213166PH.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-UFZ-WANA0507213166PH +RECORD_TITLE: Gabapentin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Gabapentin +CH$NAME: 2-[1-(aminomethyl)cyclohexyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H17NO2 +CH$EXACT_MASS: 171.125928784 +CH$SMILES: NCC1(CC(O)=O)CCCCC1 +CH$IUPAC: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) +CH$LINK: CAS 360-70-3 +CH$LINK: CHEBI 42797 +CH$LINK: KEGG D00332 +CH$LINK: PUBCHEM CID:3446 +CH$LINK: INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3328 +CH$LINK: COMPTOX DTXSID0020074 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.628 min +MS$FOCUSED_ION: BASE_PEAK 60.0524 +MS$FOCUSED_ION: PRECURSOR_M/Z 172.1332 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1195074.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-100d-6900000000-5b549dc2373f42d598a7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 0.42 + 67.0544 C5H7+ 1 67.0542 2.42 + 69.0702 C5H9+ 1 69.0699 4.56 + 72.0447 C3H6NO+ 1 72.0444 4.87 + 79.0544 C6H7+ 1 79.0542 2.15 + 81.0702 C6H9+ 1 81.0699 4.11 + 91.0547 C7H7+ 1 91.0542 4.71 + 93.0703 C7H9+ 1 93.0699 4.76 + 95.086 C7H11+ 1 95.0855 4.56 + 109.1017 C8H13+ 1 109.1012 4.52 + 110.097 C7H12N+ 1 110.0964 4.93 + 112.1126 C7H14N+ 1 112.1121 4.85 + 119.0861 C9H11+ 1 119.0855 4.54 + 136.1127 C9H14N+ 1 136.1121 4.22 + 137.0967 C9H13O+ 1 137.0961 4.56 + 154.1233 C9H16NO+ 1 154.1226 4.57 + 155.1073 C9H15O2+ 1 155.1067 4.37 + 172.1339 C9H18NO2+ 1 172.1332 4.24 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 55.0179 67906.1 507 + 67.0544 39991.7 298 + 69.0702 1878 14 + 72.0447 1356.3 10 + 79.0544 1877.7 14 + 81.0702 4604 34 + 91.0547 37080.7 277 + 93.0703 34445 257 + 95.086 124975 934 + 109.1017 59511.3 444 + 110.097 9270 69 + 112.1126 4964.4 37 + 119.0861 80558.4 602 + 136.1127 13250.8 99 + 137.0967 128794.9 962 + 154.1233 133671.3 999 + 155.1073 3305.4 24 + 172.1339 8116.8 60 +// diff --git a/UFZ/MSBNK-UFZ-WANA0507237762PH.txt b/UFZ/MSBNK-UFZ-WANA0507237762PH.txt new file mode 100644 index 00000000000..607692d53d8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0507237762PH.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-UFZ-WANA0507237762PH +RECORD_TITLE: Gabapentin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Gabapentin +CH$NAME: 2-[1-(aminomethyl)cyclohexyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H17NO2 +CH$EXACT_MASS: 171.125928784 +CH$SMILES: NCC1(CC(O)=O)CCCCC1 +CH$IUPAC: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) +CH$LINK: CAS 360-70-3 +CH$LINK: CHEBI 42797 +CH$LINK: KEGG D00332 +CH$LINK: PUBCHEM CID:3446 +CH$LINK: INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3328 +CH$LINK: COMPTOX DTXSID0020074 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.628 min +MS$FOCUSED_ION: BASE_PEAK 60.0524 +MS$FOCUSED_ION: PRECURSOR_M/Z 172.1332 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1195074.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05mn-9600000000-de4f3a4ea341ce39327f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 0.21 + 65.0388 C5H5+ 1 65.0386 2.72 + 67.0544 C5H7+ 1 67.0542 2.19 + 69.0337 C4H5O+ 1 69.0335 3.14 + 69.0701 C5H9+ 1 69.0699 2.9 + 71.0494 C4H7O+ 1 71.0491 3.36 + 72.0446 C3H6NO+ 1 72.0444 2.54 + 73.0285 C3H5O2+ 1 73.0284 0.75 + 77.0388 C6H5+ 1 77.0386 2.96 + 79.0546 C6H7+ 1 79.0542 4.66 + 80.0499 C5H6N+ 1 80.0495 4.94 + 81.0702 C6H9+ 1 81.0699 3.92 + 83.0859 C6H11+ 1 83.0855 4.86 + 91.0546 C7H7+ 1 91.0542 4.54 + 93.0703 C7H9+ 1 93.0699 4.59 + 95.0859 C7H11+ 1 95.0855 4.32 + 107.0858 C8H11+ 1 107.0855 2.69 + 109.1016 C8H13+ 1 109.1012 4.31 + 110.0969 C7H12N+ 1 110.0964 4.37 + 112.1125 C7H14N+ 1 112.1121 3.83 + 119.0861 C9H11+ 1 119.0855 4.41 + 126.1283 C8H16N+ 1 126.1277 4.36 + 136.1127 C9H14N+ 1 136.1121 4.44 + 137.0967 C9H13O+ 1 137.0961 4.45 + 154.1233 C9H16NO+ 1 154.1226 4.47 + 155.1074 C9H15O2+ 1 155.1067 4.67 + 172.1338 C9H18NO2+ 1 172.1332 3.62 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 55.0179 149787.8 471 + 65.0388 1093.8 3 + 67.0544 115043 361 + 69.0337 1783.2 5 + 69.0701 7267.1 22 + 71.0494 3391.4 10 + 72.0446 2577.9 8 + 73.0285 2557.7 8 + 77.0388 1620.8 5 + 79.0546 4678.3 14 + 80.0499 1767.8 5 + 81.0702 18076.3 56 + 83.0859 3936.1 12 + 91.0546 93251.3 293 + 93.0703 87469.8 275 + 95.0859 317561.7 999 + 107.0858 2080.2 6 + 109.1016 112792.4 354 + 110.0969 23326.6 73 + 112.1125 8453.8 26 + 119.0861 116652.8 366 + 126.1283 11225.7 35 + 136.1127 27686.4 87 + 137.0967 142307.2 447 + 154.1233 112571.5 354 + 155.1074 2046.7 6 + 172.1338 2483.2 7 +// diff --git a/UFZ/MSBNK-UFZ-WANA050725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA050725AF82PH.txt new file mode 100644 index 00000000000..2d36e71b314 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA050725AF82PH.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-UFZ-WANA050725AF82PH +RECORD_TITLE: Gabapentin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Gabapentin +CH$NAME: 2-[1-(aminomethyl)cyclohexyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H17NO2 +CH$EXACT_MASS: 171.125928784 +CH$SMILES: NCC1(CC(O)=O)CCCCC1 +CH$IUPAC: InChI=1S/C9H17NO2/c10-7-9(6-8(11)12)4-2-1-3-5-9/h1-7,10H2,(H,11,12) +CH$LINK: CAS 360-70-3 +CH$LINK: CHEBI 42797 +CH$LINK: KEGG D00332 +CH$LINK: PUBCHEM CID:3446 +CH$LINK: INCHIKEY UGJMXCAKCUNAIE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3328 +CH$LINK: COMPTOX DTXSID0020074 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.628 min +MS$FOCUSED_ION: BASE_PEAK 60.0524 +MS$FOCUSED_ION: PRECURSOR_M/Z 172.1332 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1195074.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05mn-9300000000-81636f30de15673dc2ac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0177 C3H3O+ 1 55.0178 -3.19 + 65.0385 C5H5+ 1 65.0386 -1.85 + 67.0541 C5H7+ 1 67.0542 -1.22 + 69.0336 C4H5O+ 1 69.0335 1.04 + 69.0698 C5H9+ 1 69.0699 -1.19 + 71.0491 C4H7O+ 1 71.0491 -0.3 + 72.0443 C3H6NO+ 1 72.0444 -1.16 + 73.0285 C3H5O2+ 1 73.0284 1.69 + 77.0386 C6H5+ 1 77.0386 -0.31 + 79.0542 C6H7+ 1 79.0542 0.03 + 80.0496 C5H6N+ 1 80.0495 1.23 + 81.0699 C6H9+ 1 81.0699 0.63 + 83.0856 C6H11+ 1 83.0855 1.09 + 91.0544 C7H7+ 1 91.0542 1.44 + 93.07 C7H9+ 1 93.0699 1.39 + 95.0856 C7H11+ 1 95.0855 1.11 + 107.0856 C8H11+ 1 107.0855 0.49 + 109.1013 C8H13+ 1 109.1012 1.24 + 110.0966 C7H12N+ 1 110.0964 1.19 + 112.1122 C7H14N+ 1 112.1121 0.97 + 119.0857 C9H11+ 1 119.0855 1.27 + 126.1279 C8H16N+ 1 126.1277 1.46 + 136.1123 C9H14N+ 1 136.1121 1.53 + 137.0963 C9H13O+ 1 137.0961 1.45 + 154.1228 C9H16NO+ 1 154.1226 1.3 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 55.0177 203388.1 426 + 65.0385 2795.5 5 + 67.0541 210246.9 441 + 69.0336 1846.2 3 + 69.0698 15802.8 33 + 71.0491 5951.6 12 + 72.0443 2778.4 5 + 73.0285 3099.9 6 + 77.0386 5356.3 11 + 79.0542 7970 16 + 80.0496 4761.3 9 + 81.0699 35207.2 73 + 83.0856 7139.1 14 + 91.0544 153663.2 322 + 93.07 130589.8 273 + 95.0856 476192.9 999 + 107.0856 3732.8 7 + 109.1013 119584.8 250 + 110.0966 29137.2 61 + 112.1122 7323.2 15 + 119.0857 98992 207 + 126.1279 10881 22 + 136.1123 30666.8 64 + 137.0963 87565.7 183 + 154.1228 57815.4 121 +// diff --git a/UFZ/MSBNK-UFZ-WANA050811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA050811C9CFPH.txt new file mode 100644 index 00000000000..61b9dfcba9c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA050811C9CFPH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA050811C9CFPH +RECORD_TITLE: Picolinafen; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Picolinafen +CH$NAME: N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H12F4N2O2 +CH$EXACT_MASS: 376.083490504 +CH$SMILES: FC1=CC=C(NC(=O)C2=NC(OC3=CC=CC(=C3)C(F)(F)F)=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) +CH$LINK: CAS 137641-05-5 +CH$LINK: CHEBI 138736 +CH$LINK: PUBCHEM CID:3294375 +CH$LINK: INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2542991 +CH$LINK: COMPTOX DTXSID8044339 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.618 min +MS$FOCUSED_ION: BASE_PEAK 116.986 +MS$FOCUSED_ION: PRECURSOR_M/Z 377.0908 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1238731.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0091000000-d46df11fa15ecb844b90 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 236.0523 C12H8F2NO2+ 1 236.0518 2.25 + 238.0478 C12H7F3NO+ 2 238.0474 1.47 + 256.0584 C12H9F3NO2+ 1 256.058 1.41 + 266.0433 C13H7F3NO2+ 1 266.0423 3.49 + 270.0732 C13H11F3NO2+ 2 270.0736 -1.74 + 337.0779 C19H11F2N2O2+ 1 337.0783 -1.14 + 359.0802 C19H11F4N2O+ 1 359.0802 -0.14 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 236.0523 7614.9 28 + 238.0478 114543.2 424 + 256.0584 269371 999 + 266.0433 4438.5 16 + 270.0732 4666.1 17 + 337.0779 1663.8 6 + 359.0802 61414.8 227 +// diff --git a/UFZ/MSBNK-UFZ-WANA050813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA050813D9F1PH.txt new file mode 100644 index 00000000000..212f1b9bdb8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA050813D9F1PH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA050813D9F1PH +RECORD_TITLE: Picolinafen; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Picolinafen +CH$NAME: N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H12F4N2O2 +CH$EXACT_MASS: 376.083490504 +CH$SMILES: FC1=CC=C(NC(=O)C2=NC(OC3=CC=CC(=C3)C(F)(F)F)=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) +CH$LINK: CAS 137641-05-5 +CH$LINK: CHEBI 138736 +CH$LINK: PUBCHEM CID:3294375 +CH$LINK: INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2542991 +CH$LINK: COMPTOX DTXSID8044339 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.618 min +MS$FOCUSED_ION: BASE_PEAK 116.986 +MS$FOCUSED_ION: PRECURSOR_M/Z 377.0908 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1238731.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4r-0091000000-c196d45a44305c5aa2bf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 173.0327 C7H4F3N2+ 2 173.0321 3.56 + 236.0527 C12H8F2NO2+ 1 236.0518 4.19 + 238.0479 C12H7F3NO+ 2 238.0474 1.85 + 256.0584 C12H9F3NO2+ 1 256.058 1.77 + 359.0805 C19H11F4N2O+ 1 359.0802 0.71 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 173.0327 1488.8 14 + 236.0527 2799.5 27 + 238.0479 100364.3 999 + 256.0584 89987.3 895 + 359.0805 21492.2 213 +// diff --git a/UFZ/MSBNK-UFZ-WANA0508155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0508155BE0PH.txt new file mode 100644 index 00000000000..27ffb81a83f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0508155BE0PH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA0508155BE0PH +RECORD_TITLE: Picolinafen; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Picolinafen +CH$NAME: N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H12F4N2O2 +CH$EXACT_MASS: 376.083490504 +CH$SMILES: FC1=CC=C(NC(=O)C2=NC(OC3=CC=CC(=C3)C(F)(F)F)=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) +CH$LINK: CAS 137641-05-5 +CH$LINK: CHEBI 138736 +CH$LINK: PUBCHEM CID:3294375 +CH$LINK: INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2542991 +CH$LINK: COMPTOX DTXSID8044339 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.618 min +MS$FOCUSED_ION: BASE_PEAK 116.986 +MS$FOCUSED_ION: PRECURSOR_M/Z 377.0908 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1238731.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0090000000-2e6849c78ed716f2e9aa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 173.0324 C7H4F3N2+ 1 173.0321 1.53 + 238.0478 C12H7F3NO+ 2 238.0474 1.4 + 256.0582 C12H9F3NO2+ 1 256.058 0.94 + 359.0802 C19H11F4N2O+ 1 359.0802 -0.14 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 173.0324 4172.7 51 + 238.0478 80765.1 999 + 256.0582 20088.8 248 + 359.0802 5166 63 +// diff --git a/UFZ/MSBNK-UFZ-WANA0508213166PH.txt b/UFZ/MSBNK-UFZ-WANA0508213166PH.txt new file mode 100644 index 00000000000..73e960aac18 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0508213166PH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA0508213166PH +RECORD_TITLE: Picolinafen; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Picolinafen +CH$NAME: N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H12F4N2O2 +CH$EXACT_MASS: 376.083490504 +CH$SMILES: FC1=CC=C(NC(=O)C2=NC(OC3=CC=CC(=C3)C(F)(F)F)=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) +CH$LINK: CAS 137641-05-5 +CH$LINK: CHEBI 138736 +CH$LINK: PUBCHEM CID:3294375 +CH$LINK: INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2542991 +CH$LINK: COMPTOX DTXSID8044339 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.641 min +MS$FOCUSED_ION: BASE_PEAK 282.1452 +MS$FOCUSED_ION: PRECURSOR_M/Z 377.0908 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 568556.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0390000000-934453a56b23c3cfd38e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 123.0358 C6H4FN2+ 1 123.0353 4.05 + 145.0263 C7H4F3+ 1 145.026 2.44 + 173.0326 C7H4F3N2+ 2 173.0321 2.57 + 183.042 C10H6F3+ 2 183.0416 1.91 + 190.0465 C11H6F2N+ 2 190.0463 1.21 + 210.0529 C11H7F3N+ 2 210.0525 1.69 + 238.0478 C12H7F3NO+ 2 238.0474 1.75 + 256.0584 C12H9F3NO2+ 1 256.058 1.66 + 359.0801 C19H11F4N2O+ 1 359.0802 -0.35 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 123.0358 3871.5 29 + 145.0263 20052.7 153 + 173.0326 19985.3 153 + 183.042 4475.4 34 + 190.0465 9531.3 73 + 210.0529 15768.6 120 + 238.0478 130214.4 999 + 256.0584 8737.8 67 + 359.0801 2179.3 16 +// diff --git a/UFZ/MSBNK-UFZ-WANA0508237762PH.txt b/UFZ/MSBNK-UFZ-WANA0508237762PH.txt new file mode 100644 index 00000000000..745ea38ec6b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0508237762PH.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-UFZ-WANA0508237762PH +RECORD_TITLE: Picolinafen; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Picolinafen +CH$NAME: N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H12F4N2O2 +CH$EXACT_MASS: 376.083490504 +CH$SMILES: FC1=CC=C(NC(=O)C2=NC(OC3=CC=CC(=C3)C(F)(F)F)=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) +CH$LINK: CAS 137641-05-5 +CH$LINK: CHEBI 138736 +CH$LINK: PUBCHEM CID:3294375 +CH$LINK: INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2542991 +CH$LINK: COMPTOX DTXSID8044339 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.641 min +MS$FOCUSED_ION: BASE_PEAK 282.1452 +MS$FOCUSED_ION: PRECURSOR_M/Z 377.0908 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 568556.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000b-0960000000-790935092e284c2e4c4f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 123.0358 C6H4FN2+ 1 123.0353 3.99 + 145.0263 C7H4F3+ 1 145.026 2.34 + 173.0325 C7H4F3N2+ 2 173.0321 2.31 + 190.0467 C11H6F2N+ 2 190.0463 2.33 + 210.0528 C11H7F3N+ 2 210.0525 1.18 + 238.0479 C12H7F3NO+ 2 238.0474 1.81 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 123.0358 2018.1 78 + 145.0263 25607.3 999 + 173.0325 10618.5 414 + 190.0467 4453.1 173 + 210.0528 7086.7 276 + 238.0479 25031.8 976 +// diff --git a/UFZ/MSBNK-UFZ-WANA050825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA050825AF82PH.txt new file mode 100644 index 00000000000..f40347c6725 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA050825AF82PH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA050825AF82PH +RECORD_TITLE: Picolinafen; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Picolinafen +CH$NAME: N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H12F4N2O2 +CH$EXACT_MASS: 376.083490504 +CH$SMILES: FC1=CC=C(NC(=O)C2=NC(OC3=CC=CC(=C3)C(F)(F)F)=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C19H12F4N2O2/c20-13-7-9-14(10-8-13)24-18(26)16-5-2-6-17(25-16)27-15-4-1-3-12(11-15)19(21,22)23/h1-11H,(H,24,26) +CH$LINK: CAS 137641-05-5 +CH$LINK: CHEBI 138736 +CH$LINK: PUBCHEM CID:3294375 +CH$LINK: INCHIKEY CWKFPEBMTGKLKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2542991 +CH$LINK: COMPTOX DTXSID8044339 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.641 min +MS$FOCUSED_ION: BASE_PEAK 282.1452 +MS$FOCUSED_ION: PRECURSOR_M/Z 377.0908 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 568556.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0910000000-a584e009f356bcc53591 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 123.0352 C6H4FN2+ 1 123.0353 -1.22 + 145.0262 C7H4F3+ 1 145.026 1.81 + 173.0325 C7H4F3N2+ 2 173.0321 2.13 + 183.0418 C10H6F3+ 2 183.0416 1.25 + 190.0461 C11H6F2N+ 1 190.0463 -1.12 + 210.0529 C11H7F3N+ 2 210.0525 1.69 + 238.0474 C12H7F3NO+ 3 238.0474 -0.04 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 123.0352 1962.5 64 + 145.0262 30231.2 999 + 173.0325 4754.3 157 + 183.0418 1721.2 56 + 190.0461 2560.9 84 + 210.0529 1888.8 62 + 238.0474 4076.6 134 +// diff --git a/UFZ/MSBNK-UFZ-WANA050901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA050901AD6CPH.txt new file mode 100644 index 00000000000..fe06961a27e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA050901AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA050901AD6CPH +RECORD_TITLE: Finasteride; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Finasteride +CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H36N2O2 +CH$EXACT_MASS: 372.277678392 +CH$SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C +CH$IUPAC: InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1 +CH$LINK: CAS 98319-26-7 +CH$LINK: CHEBI 5062 +CH$LINK: KEGG D00321 +CH$LINK: PUBCHEM CID:57363 +CH$LINK: INCHIKEY DBEPLOCGEIEOCV-WSBQPABSSA-N +CH$LINK: CHEMSPIDER 51714 +CH$LINK: COMPTOX DTXSID3020625 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.782 min +MS$FOCUSED_ION: BASE_PEAK 373.2857 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 47412944 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0009000000-8d8e3ae71679fc06740e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 373.2845 C23H37N2O2+ 1 373.285 -1.14 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 373.2845 9986659 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA050903B085PH.txt b/UFZ/MSBNK-UFZ-WANA050903B085PH.txt new file mode 100644 index 00000000000..c336737b104 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA050903B085PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA050903B085PH +RECORD_TITLE: Finasteride; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Finasteride +CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H36N2O2 +CH$EXACT_MASS: 372.277678392 +CH$SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C +CH$IUPAC: InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1 +CH$LINK: CAS 98319-26-7 +CH$LINK: CHEBI 5062 +CH$LINK: KEGG D00321 +CH$LINK: PUBCHEM CID:57363 +CH$LINK: INCHIKEY DBEPLOCGEIEOCV-WSBQPABSSA-N +CH$LINK: CHEMSPIDER 51714 +CH$LINK: COMPTOX DTXSID3020625 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.782 min +MS$FOCUSED_ION: BASE_PEAK 373.2857 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 47412944 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0009000000-5f1631f0abba04c949ce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 158.2358 C7H30N2O+ 1 158.2353 3.27 + 158.2848 C9H36N+ 1 158.2842 3.77 + 373.2845 C23H37N2O2+ 1 373.285 -1.22 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 158.2358 26134.7 2 + 158.2848 38723 3 + 373.2845 10723209 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA050905070APH.txt b/UFZ/MSBNK-UFZ-WANA050905070APH.txt new file mode 100644 index 00000000000..ab83183afb1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA050905070APH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA050905070APH +RECORD_TITLE: Finasteride; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Finasteride +CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H36N2O2 +CH$EXACT_MASS: 372.277678392 +CH$SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C +CH$IUPAC: InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1 +CH$LINK: CAS 98319-26-7 +CH$LINK: CHEBI 5062 +CH$LINK: KEGG D00321 +CH$LINK: PUBCHEM CID:57363 +CH$LINK: INCHIKEY DBEPLOCGEIEOCV-WSBQPABSSA-N +CH$LINK: CHEMSPIDER 51714 +CH$LINK: COMPTOX DTXSID3020625 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.782 min +MS$FOCUSED_ION: BASE_PEAK 373.2857 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 47412944 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0009000000-a855604322668102d698 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 158.2842 C9H36N+ 1 158.2842 0.01 + 305.2595 C19H33N2O+ 1 305.2587 2.64 + 373.2846 C23H37N2O2+ 1 373.285 -0.98 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 158.2842 29579.6 2 + 305.2595 46987.8 3 + 373.2846 12285086 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA050911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA050911C9CFPH.txt new file mode 100644 index 00000000000..d97cc3478e6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA050911C9CFPH.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-UFZ-WANA050911C9CFPH +RECORD_TITLE: Finasteride; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Finasteride +CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H36N2O2 +CH$EXACT_MASS: 372.277678392 +CH$SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C +CH$IUPAC: InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1 +CH$LINK: CAS 98319-26-7 +CH$LINK: CHEBI 5062 +CH$LINK: KEGG D00321 +CH$LINK: PUBCHEM CID:57363 +CH$LINK: INCHIKEY DBEPLOCGEIEOCV-WSBQPABSSA-N +CH$LINK: CHEMSPIDER 51714 +CH$LINK: COMPTOX DTXSID3020625 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.885 min +MS$FOCUSED_ION: BASE_PEAK 373.2859 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6633156 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0009000000-91f4b79d793359e63886 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -3.78 + 69.0334 C4H5O+ 1 69.0335 -1.39 + 72.0807 C4H10N+ 1 72.0808 -1.58 + 81.07 C6H9+ 1 81.0699 1.33 + 95.0855 C7H11+ 1 95.0855 0.14 + 98.06 C5H8NO+ 1 98.06 -0.33 + 107.0857 C8H11+ 1 107.0855 1.99 + 121.1012 C9H13+ 1 121.1012 -0.2 + 175.1481 C13H19+ 1 175.1481 0.07 + 177.1635 C13H21+ 1 177.1638 -1.38 + 187.1484 C14H19+ 1 187.1481 1.31 + 189.1636 C14H21+ 1 189.1638 -1.1 + 220.17 C14H22NO+ 1 220.1696 1.78 + 232.1689 C15H22NO+ 1 232.1696 -3.16 + 255.1742 C18H23O+ 1 255.1743 -0.45 + 257.1899 C18H25O+ 1 257.19 -0.31 + 272.2009 C18H26NO+ 1 272.2009 -0.02 + 274.2165 C18H28NO+ 1 274.2165 -0.01 + 305.2587 C19H33N2O+ 1 305.2587 -0.13 + 317.2222 C19H29N2O2+ 1 317.2224 -0.35 + 373.2847 C23H37N2O2+ 1 373.285 -0.6 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 57.0697 7467.4 7 + 69.0334 7520.2 7 + 72.0807 11051.1 11 + 81.07 3581.6 3 + 95.0855 6601.9 6 + 98.06 2550.7 2 + 107.0857 1870.7 1 + 121.1012 4329.2 4 + 175.1481 5921.5 6 + 177.1635 4424.1 4 + 187.1484 1458.6 1 + 189.1636 4762.9 5 + 220.17 5245.8 5 + 232.1689 1359.1 1 + 255.1742 4589.7 4 + 257.1899 2177.2 2 + 272.2009 2380.4 2 + 274.2165 4338.3 4 + 305.2587 109602.4 115 + 317.2222 3507.2 3 + 373.2847 946891.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA050913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA050913D9F1PH.txt new file mode 100644 index 00000000000..155ae3a4aed --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA050913D9F1PH.txt @@ -0,0 +1,164 @@ +ACCESSION: MSBNK-UFZ-WANA050913D9F1PH +RECORD_TITLE: Finasteride; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Finasteride +CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H36N2O2 +CH$EXACT_MASS: 372.277678392 +CH$SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C +CH$IUPAC: InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1 +CH$LINK: CAS 98319-26-7 +CH$LINK: CHEBI 5062 +CH$LINK: KEGG D00321 +CH$LINK: PUBCHEM CID:57363 +CH$LINK: INCHIKEY DBEPLOCGEIEOCV-WSBQPABSSA-N +CH$LINK: CHEMSPIDER 51714 +CH$LINK: COMPTOX DTXSID3020625 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.885 min +MS$FOCUSED_ION: BASE_PEAK 373.2859 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6633156 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05fr-1109000000-58b831cf251ec4a8b71e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -2.65 + 67.0542 C5H7+ 1 67.0542 -0.54 + 69.0335 C4H5O+ 1 69.0335 -0.4 + 72.0444 C3H6NO+ 1 72.0444 -0.2 + 72.0808 C4H10N+ 1 72.0808 0.43 + 81.07 C6H9+ 1 81.0699 1.05 + 86.0603 C4H8NO+ 1 86.06 2.95 + 93.0699 C7H9+ 1 93.0699 0.51 + 95.0857 C7H11+ 1 95.0855 1.75 + 96.0447 C5H6NO+ 1 96.0444 3.03 + 98.0602 C5H8NO+ 1 98.06 1.7 + 105.0698 C8H9+ 1 105.0699 -0.43 + 107.0857 C8H11+ 1 107.0855 1.99 + 109.1016 C8H13+ 1 109.1012 3.91 + 110.0602 C6H8NO+ 1 110.06 1.21 + 119.0858 C9H11+ 1 119.0855 2.04 + 121.1014 C9H13+ 1 121.1012 2.13 + 124.0759 C7H10NO+ 1 124.0757 1.85 + 126.0917 C7H12NO+ 1 126.0913 2.6 + 131.0861 C10H11+ 1 131.0855 4.45 + 133.1013 C10H13+ 1 133.1012 0.94 + 135.117 C10H15+ 1 135.1168 1.38 + 138.0913 C8H12NO+ 1 138.0913 -0.13 + 145.1015 C11H13+ 1 145.1012 1.97 + 147.1171 C11H15+ 1 147.1168 1.52 + 149.1325 C11H17+ 1 149.1325 -0.14 + 161.0962 C11H13O+ 1 161.0961 0.97 + 161.1328 C12H17+ 1 161.1325 2.24 + 173.1328 C13H17+ 1 173.1325 1.65 + 175.1484 C13H19+ 1 175.1481 1.38 + 177.1642 C13H21+ 1 177.1638 2.24 + 183.1169 C14H15+ 1 183.1168 0.62 + 185.1331 C14H17+ 1 185.1325 3.11 + 187.1486 C14H19+ 1 187.1481 2.29 + 189.164 C14H21+ 1 189.1638 1.4 + 197.1328 C15H17+ 1 197.1325 1.5 + 201.1274 C14H17O+ 1 201.1274 0.19 + 203.1434 C14H19O+ 1 203.143 1.72 + 213.1646 C16H21+ 1 213.1638 3.71 + 215.1432 C15H19O+ 1 215.143 0.76 + 215.1794 C16H23+ 1 215.1794 -0.2 + 220.1701 C14H22NO+ 1 220.1696 2.33 + 227.1803 C17H23+ 1 227.1794 4 + 232.17 C15H22NO+ 1 232.1696 1.97 + 237.1638 C18H21+ 1 237.1638 0.04 + 239.1799 C18H23+ 1 239.1794 1.78 + 249.1963 C15H25N2O+ 1 249.1961 0.75 + 255.1745 C18H23O+ 1 255.1743 0.75 + 256.2068 C18H26N+ 1 256.206 3.17 + 257.1906 C18H25O+ 1 257.19 2.54 + 272.2018 C18H26NO+ 1 272.2009 3.34 + 274.2168 C18H28NO+ 1 274.2165 0.88 + 283.1694 C19H23O2+ 1 283.1693 0.43 + 300.1966 C19H26NO2+ 1 300.1958 2.76 + 305.2591 C19H33N2O+ 1 305.2587 1.07 + 317.2222 C19H29N2O2+ 1 317.2224 -0.45 + 331.2746 C21H35N2O+ 1 331.2744 0.51 + 355.2744 C23H35N2O+ 1 355.2744 -0.05 + 373.285 C23H37N2O2+ 1 373.285 0.13 +PK$NUM_PEAK: 59 +PK$PEAK: m/z int. rel.int. + 57.0697 29004.9 76 + 67.0542 1480 3 + 69.0335 23588.5 61 + 72.0444 3546.9 9 + 72.0808 15496.3 40 + 81.07 9160.6 24 + 86.0603 2028.7 5 + 93.0699 3679.7 9 + 95.0857 20578.6 53 + 96.0447 2472.1 6 + 98.0602 7457.7 19 + 105.0698 2040.5 5 + 107.0857 5276.8 13 + 109.1016 2773.1 7 + 110.0602 1910.6 5 + 119.0858 2847.9 7 + 121.1014 9578.1 25 + 124.0759 1825 4 + 126.0917 1622.7 4 + 131.0861 2044.6 5 + 133.1013 4361.1 11 + 135.117 5389.1 14 + 138.0913 1410.2 3 + 145.1015 3060.1 8 + 147.1171 5551.3 14 + 149.1325 1991.7 5 + 161.0962 2230.9 5 + 161.1328 1572.1 4 + 173.1328 6561.4 17 + 175.1484 21615.4 56 + 177.1642 6743 17 + 183.1169 1796.4 4 + 185.1331 5108.6 13 + 187.1486 5154.8 13 + 189.164 10411.3 27 + 197.1328 1462.1 3 + 201.1274 1194.6 3 + 203.1434 2870.7 7 + 213.1646 2971.5 7 + 215.1432 1899.8 4 + 215.1794 1543.6 4 + 220.1701 9216.5 24 + 227.1803 3026.5 7 + 232.17 2897.9 7 + 237.1638 4135.1 10 + 239.1799 2360 6 + 249.1963 4513.3 11 + 255.1745 10994 28 + 256.2068 1884 4 + 257.1906 1507.8 3 + 272.2018 5532.6 14 + 274.2168 5842.2 15 + 283.1694 2218.3 5 + 300.1966 1554.3 4 + 305.2591 204014.4 535 + 317.2222 4325.9 11 + 331.2746 1296.9 3 + 355.2744 2221.6 5 + 373.285 380823.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0509155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0509155BE0PH.txt new file mode 100644 index 00000000000..b69185f698c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0509155BE0PH.txt @@ -0,0 +1,180 @@ +ACCESSION: MSBNK-UFZ-WANA0509155BE0PH +RECORD_TITLE: Finasteride; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Finasteride +CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H36N2O2 +CH$EXACT_MASS: 372.277678392 +CH$SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C +CH$IUPAC: InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1 +CH$LINK: CAS 98319-26-7 +CH$LINK: CHEBI 5062 +CH$LINK: KEGG D00321 +CH$LINK: PUBCHEM CID:57363 +CH$LINK: INCHIKEY DBEPLOCGEIEOCV-WSBQPABSSA-N +CH$LINK: CHEMSPIDER 51714 +CH$LINK: COMPTOX DTXSID3020625 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.885 min +MS$FOCUSED_ION: BASE_PEAK 373.2859 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6633156 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-6729000000-6e2ebae9689341f7a41f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -1.78 + 67.0542 C5H7+ 1 67.0542 0.03 + 69.0335 C4H5O+ 1 69.0335 0.49 + 72.0445 C3H6NO+ 1 72.0444 0.86 + 72.0808 C4H10N+ 1 72.0808 0.32 + 81.07 C6H9+ 1 81.0699 2.08 + 86.0603 C4H8NO+ 1 86.06 2.86 + 93.0702 C7H9+ 1 93.0699 3.38 + 95.0858 C7H11+ 1 95.0855 2.63 + 96.0446 C5H6NO+ 1 96.0444 1.91 + 98.0603 C5H8NO+ 1 98.06 2.16 + 105.0702 C8H9+ 1 105.0699 2.91 + 107.0858 C8H11+ 1 107.0855 2.42 + 109.1014 C8H13+ 1 109.1012 1.88 + 110.0602 C6H8NO+ 1 110.06 1.07 + 119.086 C9H11+ 1 119.0855 3.58 + 121.1014 C9H13+ 1 121.1012 2.13 + 124.076 C7H10NO+ 1 124.0757 2.83 + 126.0918 C7H12NO+ 1 126.0913 3.38 + 131.0859 C10H11+ 1 131.0855 2.7 + 133.1015 C10H13+ 1 133.1012 2.21 + 135.1171 C10H15+ 1 135.1168 2.28 + 138.0913 C8H12NO+ 1 138.0913 -0.02 + 143.0862 C11H11+ 1 143.0855 4.45 + 145.1015 C11H13+ 1 145.1012 2.18 + 147.0806 C10H11O+ 1 147.0804 1.27 + 147.117 C11H15+ 1 147.1168 1.21 + 149.096 C10H13O+ 1 149.0961 -0.39 + 149.133 C11H17+ 1 149.1325 3.34 + 157.1016 C12H13+ 1 157.1012 2.81 + 159.1171 C12H15+ 1 159.1168 1.42 + 161.0966 C11H13O+ 1 161.0961 2.86 + 161.1329 C12H17+ 1 161.1325 2.72 + 171.1172 C13H15+ 1 171.1168 2.1 + 173.1329 C13H17+ 1 173.1325 2.26 + 175.1124 C12H15O+ 1 175.1117 3.96 + 175.1485 C13H19+ 1 175.1481 2.16 + 176.107 C11H14NO+ 1 176.107 0.14 + 177.1638 C13H21+ 1 177.1638 0 + 178.1234 C11H16NO+ 1 178.1226 4.27 + 185.133 C14H17+ 1 185.1325 2.86 + 187.1485 C14H19+ 1 187.1481 1.96 + 189.1642 C14H21+ 1 189.1638 2.37 + 197.1329 C15H17+ 1 197.1325 2.12 + 199.1485 C15H19+ 1 199.1481 2.04 + 201.1273 C14H17O+ 1 201.1274 -0.57 + 203.1435 C14H19O+ 1 203.143 2.39 + 211.1489 C16H19+ 1 211.1481 3.65 + 213.1642 C16H21+ 1 213.1638 1.78 + 215.1436 C15H19O+ 1 215.143 2.6 + 215.1791 C16H23+ 1 215.1794 -1.62 + 220.1701 C14H22NO+ 1 220.1696 2.26 + 227.18 C17H23+ 1 227.1794 2.46 + 232.1703 C15H22NO+ 1 232.1696 3.22 + 237.1642 C18H21+ 1 237.1638 1.78 + 239.1789 C18H23+ 1 239.1794 -2.11 + 241.1575 C17H21O+ 1 241.1587 -4.88 + 249.1964 C15H25N2O+ 1 249.1961 0.87 + 254.1913 C18H24N+ 1 254.1903 4.02 + 255.1749 C18H23O+ 1 255.1743 2.3 + 256.205 C18H26N+ 1 256.206 -3.62 + 272.2015 C18H26NO+ 1 272.2009 2.33 + 274.217 C18H28NO+ 1 274.2165 1.55 + 305.2592 C19H33N2O+ 1 305.2587 1.37 + 317.2225 C19H29N2O2+ 1 317.2224 0.51 + 355.275 C23H35N2O+ 1 355.2744 1.58 + 373.2851 C23H37N2O2+ 1 373.285 0.46 +PK$NUM_PEAK: 67 +PK$PEAK: m/z int. rel.int. + 57.0698 54130.5 355 + 67.0542 1343.1 8 + 69.0335 40670.4 267 + 72.0445 6955.2 45 + 72.0808 14227.7 93 + 81.07 12230.6 80 + 86.0603 3132.7 20 + 93.0702 10396.7 68 + 95.0858 33729.7 221 + 96.0446 4412 29 + 98.0603 9529.6 62 + 105.0702 5040.6 33 + 107.0858 10518.2 69 + 109.1014 5586.6 36 + 110.0602 2917.6 19 + 119.086 6310.8 41 + 121.1014 11009.8 72 + 124.076 3929.2 25 + 126.0918 2779.9 18 + 131.0859 3404.6 22 + 133.1015 12188.9 80 + 135.1171 7080.8 46 + 138.0913 2859.6 18 + 143.0862 2441.1 16 + 145.1015 7227 47 + 147.0806 1243.2 8 + 147.117 11528.6 75 + 149.096 1593.7 10 + 149.133 3244.2 21 + 157.1016 1088.3 7 + 159.1171 4188.6 27 + 161.0966 3140.6 20 + 161.1329 4749.2 31 + 171.1172 2059.3 13 + 173.1329 8430 55 + 175.1124 2034.7 13 + 175.1485 24437.6 160 + 176.107 1135.2 7 + 177.1638 2481.5 16 + 178.1234 1722.3 11 + 185.133 7350 48 + 187.1485 12169.7 80 + 189.1642 15470.6 101 + 197.1329 2210.1 14 + 199.1485 2508.1 16 + 201.1273 2283.2 15 + 203.1435 1700.8 11 + 211.1489 1254.2 8 + 213.1642 3587.2 23 + 215.1436 5163.5 33 + 215.1791 3357.9 22 + 220.1701 8135.6 53 + 227.18 3863.4 25 + 232.1703 4705.8 30 + 237.1642 4352.1 28 + 239.1789 1291.8 8 + 241.1575 1110.2 7 + 249.1964 5958.9 39 + 254.1913 2329.6 15 + 255.1749 7326.9 48 + 256.205 1219.8 8 + 272.2015 3305.7 21 + 274.217 3145.3 20 + 305.2592 151939.9 999 + 317.2225 4175.9 27 + 355.275 4786.9 31 + 373.2851 86950.2 571 +// diff --git a/UFZ/MSBNK-UFZ-WANA0509213166PH.txt b/UFZ/MSBNK-UFZ-WANA0509213166PH.txt new file mode 100644 index 00000000000..f04308a5d52 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0509213166PH.txt @@ -0,0 +1,228 @@ +ACCESSION: MSBNK-UFZ-WANA0509213166PH +RECORD_TITLE: Finasteride; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Finasteride +CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H36N2O2 +CH$EXACT_MASS: 372.277678392 +CH$SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C +CH$IUPAC: InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1 +CH$LINK: CAS 98319-26-7 +CH$LINK: CHEBI 5062 +CH$LINK: KEGG D00321 +CH$LINK: PUBCHEM CID:57363 +CH$LINK: INCHIKEY DBEPLOCGEIEOCV-WSBQPABSSA-N +CH$LINK: CHEMSPIDER 51714 +CH$LINK: COMPTOX DTXSID3020625 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.836 min +MS$FOCUSED_ION: BASE_PEAK 373.2855 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 40029556 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-9813000000-4266f76460b03fff3ef3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -4.94 + 67.054 C5H7+ 1 67.0542 -3.5 + 69.0333 C4H5O+ 1 69.0335 -2.83 + 70.065 C4H8N+ 1 70.0651 -1.41 + 72.0442 C3H6NO+ 1 72.0444 -2.54 + 79.0542 C6H7+ 1 79.0542 -0.74 + 81.0698 C6H9+ 1 81.0699 -1.16 + 83.0853 C6H11+ 1 83.0855 -2.21 + 86.06 C4H8NO+ 1 86.06 -1.02 + 91.0541 C7H7+ 1 91.0542 -1.66 + 93.0698 C7H9+ 1 93.0699 -0.82 + 95.0855 C7H11+ 1 95.0855 -0.74 + 96.0443 C5H6NO+ 1 96.0444 -1.1 + 96.0807 C6H10N+ 1 96.0808 -0.95 + 98.0599 C5H8NO+ 1 98.06 -1.1 + 105.0698 C8H9+ 1 105.0699 -0.73 + 107.0854 C8H11+ 1 107.0855 -0.87 + 108.0811 C7H10N+ 1 108.0808 2.76 + 109.0651 C7H9O+ 1 109.0648 2.51 + 109.1011 C8H13+ 1 109.1012 -0.58 + 110.06 C6H8NO+ 1 110.06 -0.75 + 110.0961 C7H12N+ 1 110.0964 -2.83 + 117.0702 C9H9+ 1 117.0699 3 + 119.0854 C9H11+ 1 119.0855 -0.65 + 121.0646 C8H9O+ 1 121.0648 -1.64 + 121.101 C9H13+ 1 121.1012 -1.08 + 122.0599 C7H8NO+ 1 122.06 -0.98 + 124.0756 C7H10NO+ 1 124.0757 -0.66 + 126.0914 C7H12NO+ 1 126.0913 0.5 + 129.0695 C10H9+ 1 129.0699 -2.57 + 131.0854 C10H11+ 1 131.0855 -1.13 + 133.1011 C10H13+ 1 133.1012 -0.76 + 135.0802 C9H11O+ 1 135.0804 -1.58 + 135.1168 C10H15+ 1 135.1168 -0.51 + 136.0757 C8H10NO+ 1 136.0757 0.25 + 138.0912 C8H12NO+ 1 138.0913 -0.98 + 143.0853 C11H11+ 1 143.0855 -1.71 + 145.1011 C11H13+ 1 145.1012 -0.75 + 147.0805 C10H11O+ 1 147.0804 0.15 + 147.1167 C11H15+ 1 147.1168 -1.05 + 149.0962 C10H13O+ 1 149.0961 0.96 + 149.1323 C11H17+ 1 149.1325 -0.94 + 150.0915 C9H12NO+ 1 150.0913 1.17 + 152.1067 C9H14NO+ 1 152.107 -1.87 + 155.0855 C12H11+ 1 155.0855 -0.18 + 157.1011 C12H13+ 1 157.1012 -0.77 + 159.0804 C11H11O+ 1 159.0804 0.05 + 159.1168 C12H15+ 1 159.1168 -0.2 + 161.0958 C11H13O+ 1 161.0961 -1.65 + 161.1323 C12H17+ 1 161.1325 -1.14 + 164.1066 C10H14NO+ 1 164.107 -2.15 + 166.1231 C10H16NO+ 1 166.1226 2.76 + 169.1006 C13H13+ 1 169.1012 -3.58 + 171.1167 C13H15+ 1 171.1168 -0.77 + 173.1324 C13H17+ 1 173.1325 -0.58 + 175.1116 C12H15O+ 1 175.1117 -0.69 + 175.148 C13H19+ 1 175.1481 -0.65 + 176.1065 C11H14NO+ 1 176.107 -2.75 + 177.1634 C13H21+ 1 177.1638 -1.94 + 178.1225 C11H16NO+ 1 178.1226 -0.66 + 183.1167 C14H15+ 1 183.1168 -0.87 + 185.1324 C14H17+ 1 185.1325 -0.19 + 187.148 C14H19+ 1 187.1481 -0.42 + 189.1635 C14H21+ 1 189.1638 -1.21 + 190.1223 C12H16NO+ 1 190.1226 -1.78 + 195.1165 C15H15+ 1 195.1168 -1.78 + 197.132 C15H17+ 1 197.1325 -2.21 + 199.1124 C14H15O+ 1 199.1117 3.31 + 199.1475 C15H19+ 1 199.1481 -3.17 + 201.1275 C14H17O+ 1 201.1274 0.56 + 201.1631 C15H21+ 1 201.1638 -3.35 + 203.1432 C14H19O+ 1 203.143 0.65 + 213.1637 C16H21+ 1 213.1638 -0.14 + 215.1429 C15H19O+ 1 215.143 -0.73 + 215.1797 C16H23+ 1 215.1794 1.15 + 220.1693 C14H22NO+ 1 220.1696 -1.14 + 227.1796 C17H23+ 1 227.1794 0.96 + 232.1693 C15H22NO+ 1 232.1696 -1.14 + 237.1636 C18H21+ 1 237.1638 -0.96 + 249.1958 C15H25N2O+ 1 249.1961 -1.23 + 254.1904 C18H24N+ 1 254.1903 0.44 + 255.1744 C18H23O+ 1 255.1743 0.28 + 272.2013 C18H26NO+ 1 272.2009 1.62 + 274.2168 C18H28NO+ 1 274.2165 1.06 + 299.2112 C19H27N2O+ 1 299.2118 -1.83 + 305.2584 C19H33N2O+ 1 305.2587 -0.97 + 317.2222 C19H29N2O2+ 1 317.2224 -0.58 + 331.275 C21H35N2O+ 1 331.2744 1.86 + 355.274 C23H35N2O+ 1 355.2744 -0.97 + 357.2532 C22H33N2O2+ 1 357.2537 -1.35 + 373.2844 C23H37N2O2+ 1 373.285 -1.59 +PK$NUM_PEAK: 91 +PK$PEAK: m/z int. rel.int. + 57.0696 1579840.5 999 + 67.054 89434.6 56 + 69.0333 1160930.4 734 + 70.065 29854.1 18 + 72.0442 147986.7 93 + 79.0542 104013.8 65 + 81.0698 369160.1 233 + 83.0853 41540.8 26 + 86.06 120219.2 76 + 91.0541 96442.8 60 + 93.0698 397665.2 251 + 95.0855 1015554.9 642 + 96.0443 124903.2 78 + 96.0807 22364 14 + 98.0599 207598.6 131 + 105.0698 206859.5 130 + 107.0854 395698.9 250 + 108.0811 27661.4 17 + 109.0651 18354.3 11 + 109.1011 153291.8 96 + 110.06 96777.2 61 + 110.0961 19015.1 12 + 117.0702 35961.2 22 + 119.0854 233331.5 147 + 121.0646 46181 29 + 121.101 246049.7 155 + 122.0599 83374.9 52 + 124.0756 88819.5 56 + 126.0914 79173.6 50 + 129.0695 21639.9 13 + 131.0854 129090.6 81 + 133.1011 294026 185 + 135.0802 19639.2 12 + 135.1168 137092 86 + 136.0757 26721.3 16 + 138.0912 88442.2 55 + 143.0853 93019 58 + 145.1011 221770.7 140 + 147.0805 34290.6 21 + 147.1167 316823.9 200 + 149.0962 38063.1 24 + 149.1323 59608.9 37 + 150.0915 29830.5 18 + 152.1067 27983.5 17 + 155.0855 39392.6 24 + 157.1011 68709.6 43 + 159.0804 27301.7 17 + 159.1168 123954 78 + 161.0958 64041.8 40 + 161.1323 109668.2 69 + 164.1066 30989.5 19 + 166.1231 21990.7 13 + 169.1006 37301.7 23 + 171.1167 65315.8 41 + 173.1324 173562.6 109 + 175.1116 47757.2 30 + 175.148 387232.3 244 + 176.1065 33929.6 21 + 177.1634 17855.8 11 + 178.1225 32552.8 20 + 183.1167 35699.9 22 + 185.1324 154030.7 97 + 187.148 345594.9 218 + 189.1635 229664.3 145 + 190.1223 17781.8 11 + 195.1165 41188.9 26 + 197.132 56819.7 35 + 199.1124 22042.1 13 + 199.1475 31555.1 19 + 201.1275 32746.3 20 + 201.1631 25921 16 + 203.1432 41124.6 26 + 213.1637 61322.9 38 + 215.1429 125611.2 79 + 215.1797 18738.6 11 + 220.1693 93764.8 59 + 227.1796 54489.8 34 + 232.1693 55900.6 35 + 237.1636 66797.7 42 + 249.1958 100918.2 63 + 254.1904 25542.8 16 + 255.1744 63614.6 40 + 272.2013 35108.3 22 + 274.2168 24595.4 15 + 299.2112 37898.6 23 + 305.2584 1387756.6 877 + 317.2222 34012.3 21 + 331.275 24072.3 15 + 355.274 50783.9 32 + 357.2532 49691.3 31 + 373.2844 293338.2 185 +// diff --git a/UFZ/MSBNK-UFZ-WANA0509237762PH.txt b/UFZ/MSBNK-UFZ-WANA0509237762PH.txt new file mode 100644 index 00000000000..0e4b97ae5f1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0509237762PH.txt @@ -0,0 +1,276 @@ +ACCESSION: MSBNK-UFZ-WANA0509237762PH +RECORD_TITLE: Finasteride; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Finasteride +CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H36N2O2 +CH$EXACT_MASS: 372.277678392 +CH$SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C +CH$IUPAC: InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1 +CH$LINK: CAS 98319-26-7 +CH$LINK: CHEBI 5062 +CH$LINK: KEGG D00321 +CH$LINK: PUBCHEM CID:57363 +CH$LINK: INCHIKEY DBEPLOCGEIEOCV-WSBQPABSSA-N +CH$LINK: CHEMSPIDER 51714 +CH$LINK: COMPTOX DTXSID3020625 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.836 min +MS$FOCUSED_ION: BASE_PEAK 373.2855 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 40029556 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0aos-9700000000-91f5baf69d350db2e2d3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0176 C3H3O+ 1 55.0178 -3.6 + 56.0493 C3H6N+ 1 56.0495 -3.05 + 57.0696 C4H9+ 1 57.0699 -4.2 + 67.0541 C5H7+ 1 67.0542 -2.13 + 69.0333 C4H5O+ 1 69.0335 -2.06 + 70.065 C4H8N+ 1 70.0651 -1.84 + 72.0443 C3H6NO+ 1 72.0444 -1.48 + 72.0806 C4H10N+ 1 72.0808 -2.66 + 77.0386 C6H5+ 1 77.0386 -0.31 + 79.0542 C6H7+ 1 79.0542 -0.74 + 81.0698 C6H9+ 1 81.0699 -0.69 + 82.065 C5H8N+ 1 82.0651 -1.47 + 83.0855 C6H11+ 1 83.0855 -0.1 + 86.06 C4H8NO+ 1 86.06 0.04 + 91.0542 C7H7+ 1 91.0542 -0.23 + 93.0699 C7H9+ 1 93.0699 0 + 94.0733 C2H10N2O2+ 1 94.0737 -4.53 + 95.0855 C7H11+ 1 95.0855 -0.02 + 96.0444 C5H6NO+ 1 96.0444 -0.15 + 96.0807 C6H10N+ 1 96.0808 -0.32 + 97.1009 C7H13+ 1 97.1012 -2.63 + 98.06 C5H8NO+ 1 98.06 -0.39 + 105.0699 C8H9+ 1 105.0699 -0.01 + 106.0654 C7H8N+ 1 106.0651 2.61 + 107.0855 C8H11+ 1 107.0855 0.06 + 108.0809 C7H10N+ 1 108.0808 0.86 + 109.0522 C6H7NO+ 1 109.0522 -0.55 + 109.0648 C7H9O+ 1 109.0648 0.2 + 109.1012 C8H13+ 1 109.1012 0.33 + 110.06 C6H8NO+ 1 110.06 -0.47 + 110.0965 C7H12N+ 1 110.0964 0.84 + 117.0699 C9H9+ 1 117.0699 0.13 + 119.0855 C9H11+ 1 119.0855 0.05 + 120.0811 C8H10N+ 1 120.0808 3 + 120.0891 C4H12N2O2+ 1 120.0893 -1.58 + 121.0648 C8H9O+ 1 121.0648 0.25 + 121.1012 C9H13+ 1 121.1012 0.05 + 122.06 C7H8NO+ 1 122.06 -0.04 + 122.0962 C8H12N+ 1 122.0964 -1.55 + 123.0679 C7H9NO+ 1 123.0679 0.45 + 124.0757 C7H10NO+ 1 124.0757 -0.23 + 126.0912 C7H12NO+ 1 126.0913 -0.77 + 128.0616 C10H8+ 1 128.0621 -3.18 + 129.0699 C10H9+ 1 129.0699 -0.08 + 131.0855 C10H11+ 1 131.0855 -0.43 + 132.0893 C5H12N2O2+ 1 132.0893 -0.35 + 133.1012 C10H13+ 1 133.1012 0.04 + 134.1044 C5H14N2O2+ 1 134.105 -4.09 + 135.0803 C9H11O+ 1 135.0804 -0.79 + 135.1168 C10H15+ 1 135.1168 -0.4 + 136.0755 C8H10NO+ 1 136.0757 -1.1 + 138.0912 C8H12NO+ 1 138.0913 -0.98 + 140.1072 C8H14NO+ 1 140.107 1.31 + 141.0699 C11H9+ 1 141.0699 0.44 + 143.0856 C11H11+ 1 143.0855 0.31 + 145.1012 C11H13+ 1 145.1012 -0.12 + 146.1047 C6H14N2O2+ 1 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C14H15+ 1 183.1168 1.05 + 185.1325 C14H17+ 1 185.1325 0.14 + 186.136 C9H18N2O2+ 1 186.1363 -1.36 + 187.1482 C14H19+ 1 187.1481 0.48 + 188.1515 C9H20N2O2+ 1 188.1519 -2.39 + 189.1638 C14H21+ 1 189.1638 0.32 + 194.154 C12H20NO+ 1 194.1539 0.48 + 195.1165 C15H15+ 1 195.1168 -1.46 + 197.1328 C15H17+ 1 197.1325 1.89 + 199.1117 C14H15O+ 1 199.1117 -0.37 + 199.1479 C15H19+ 1 199.1481 -1.33 + 201.127 C14H17O+ 1 201.1274 -1.94 + 204.1752 C14H22N+ 1 204.1747 2.49 + 209.1322 C16H17+ 1 209.1325 -1.42 + 211.1484 C16H19+ 1 211.1481 1.36 + 213.1641 C16H21+ 1 213.1638 1.43 + 215.143 C15H19O+ 1 215.143 -0.09 + 220.1699 C14H22NO+ 1 220.1696 1.56 + 227.1788 C17H23+ 1 227.1794 -2.73 + 232.1696 C15H22NO+ 1 232.1696 -0.03 + 237.1638 C18H21+ 1 237.1638 0.14 + 240.1752 C17H22N+ 1 240.1747 2.39 + 249.1964 C15H25N2O+ 1 249.1961 0.91 + 254.1907 C18H24N+ 1 254.1903 1.58 + 255.1752 C18H23O+ 1 255.1743 3.51 + 272.2013 C18H26NO+ 1 272.2009 1.39 + 299.2119 C19H27N2O+ 1 299.2118 0.52 + 301.1898 C18H25N2O2+ 1 301.1911 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185.1325 61038 62 + 186.136 5377.9 5 + 187.1482 155321.6 160 + 188.1515 16561.7 17 + 189.1638 48883.6 50 + 194.154 8436.9 8 + 195.1165 22091.7 22 + 197.1328 28853.5 29 + 199.1117 10917.4 11 + 199.1479 11249.7 11 + 201.127 6271.9 6 + 204.1752 8572 8 + 209.1322 6166.1 6 + 211.1484 5975.1 6 + 213.1641 20922.2 21 + 215.143 43196 44 + 220.1699 10621 10 + 227.1788 9599.5 9 + 232.1696 12983.2 13 + 237.1638 8335 8 + 240.1752 8418.6 8 + 249.1964 29039.1 29 + 254.1907 11729.1 12 + 255.1752 8091.4 8 + 272.2013 7648.1 7 + 299.2119 23447.9 24 + 301.1898 8638.6 8 + 305.2586 161975.7 166 + 357.2533 24194.3 24 + 373.2859 12737.1 13 +// diff --git a/UFZ/MSBNK-UFZ-WANA050925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA050925AF82PH.txt new file mode 100644 index 00000000000..cb38d9a3db3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA050925AF82PH.txt @@ -0,0 +1,236 @@ +ACCESSION: MSBNK-UFZ-WANA050925AF82PH +RECORD_TITLE: Finasteride; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Finasteride +CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H36N2O2 +CH$EXACT_MASS: 372.277678392 +CH$SMILES: CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C +CH$IUPAC: InChI=1S/C23H36N2O2/c1-21(2,3)25-20(27)17-8-7-15-14-6-9-18-23(5,13-11-19(26)24-18)16(14)10-12-22(15,17)4/h11,13-18H,6-10,12H2,1-5H3,(H,24,26)(H,25,27)/t14-,15-,16-,17+,18+,22-,23+/m0/s1 +CH$LINK: CAS 98319-26-7 +CH$LINK: CHEBI 5062 +CH$LINK: KEGG D00321 +CH$LINK: PUBCHEM CID:57363 +CH$LINK: INCHIKEY DBEPLOCGEIEOCV-WSBQPABSSA-N +CH$LINK: CHEMSPIDER 51714 +CH$LINK: COMPTOX DTXSID3020625 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.836 min +MS$FOCUSED_ION: BASE_PEAK 373.2855 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 40029556 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0aor-9600000000-0873b7b8cf487626cb1e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0176 C3H3O+ 1 55.0178 -4.57 + 56.0492 C3H6N+ 1 56.0495 -4.95 + 57.0696 C4H9+ 1 57.0699 -4.94 + 67.054 C5H7+ 1 67.0542 -3.04 + 69.0333 C4H5O+ 1 69.0335 -2.83 + 70.0649 C4H8N+ 1 70.0651 -3.15 + 72.0442 C3H6NO+ 1 72.0444 -2.43 + 72.0807 C4H10N+ 1 72.0808 -1.6 + 77.0384 C6H5+ 1 77.0386 -2.19 + 79.0541 C6H7+ 1 79.0542 -1.32 + 81.0698 C6H9+ 1 81.0699 -1.35 + 82.065 C5H8N+ 1 82.0651 -1.66 + 83.0854 C6H11+ 1 83.0855 -0.93 + 86.06 C4H8NO+ 1 86.06 -0.93 + 91.0542 C7H7+ 1 91.0542 -0.57 + 93.0698 C7H9+ 1 93.0699 -0.66 + 94.0733 C2H10N2O2+ 1 94.0737 -4.53 + 95.0855 C7H11+ 1 95.0855 -0.74 + 96.0443 C5H6NO+ 1 96.0444 -0.94 + 96.0807 C6H10N+ 1 96.0808 -0.64 + 97.1011 C7H13+ 1 97.1012 -0.51 + 98.06 C5H8NO+ 1 98.06 -0.78 + 105.0698 C8H9+ 1 105.0699 -0.66 + 106.0648 C7H8N+ 1 106.0651 -3.36 + 107.0855 C8H11+ 1 107.0855 -0.65 + 108.0808 C7H10N+ 1 108.0808 0.08 + 109.0523 C6H7NO+ 1 109.0522 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189.1638 -0.65 + 195.1164 C15H15+ 1 195.1168 -2.25 + 197.1323 C15H17+ 1 197.1325 -0.89 + 199.1114 C14H15O+ 1 199.1117 -1.9 + 211.149 C16H19+ 1 211.1481 3.96 + 213.1641 C16H21+ 1 213.1638 1.72 + 215.1427 C15H19O+ 1 215.143 -1.65 + 240.1742 C17H22N+ 1 240.1747 -1.81 + 249.1955 C15H25N2O+ 1 249.1961 -2.58 + 299.2116 C19H27N2O+ 1 299.2118 -0.5 + 301.1909 C18H25N2O2+ 1 301.1911 -0.46 + 305.2587 C19H33N2O+ 1 305.2587 -0.17 + 357.2537 C22H33N2O2+ 1 357.2537 0.19 +PK$NUM_PEAK: 95 +PK$PEAK: m/z int. rel.int. + 55.0176 9314.8 19 + 56.0492 7149.8 14 + 57.0696 488881.1 999 + 67.054 77536.7 158 + 69.0333 353884.1 723 + 70.0649 19494.3 39 + 72.0442 60536 123 + 72.0807 6941.6 14 + 77.0384 5645.1 11 + 79.0541 87464.9 178 + 81.0698 155315.3 317 + 82.065 7274 14 + 83.0854 14729.8 30 + 86.06 22759 46 + 91.0542 89550.5 182 + 93.0698 183539.8 375 + 94.0733 7987.5 16 + 95.0855 343529.5 701 + 96.0443 40839.2 83 + 96.0807 13724.7 28 + 97.1011 3659 7 + 98.06 38751.8 79 + 105.0698 136802.8 279 + 106.0648 3683.2 7 + 107.0855 110054.4 224 + 108.0808 13006.6 26 + 109.0523 18760.5 38 + 109.0649 3240 6 + 109.1011 34957.3 71 + 110.0599 41315.7 84 + 110.0963 8423.2 17 + 117.0698 26947.5 55 + 119.0854 112404.3 229 + 120.0806 5472.5 11 + 120.0889 9850.9 20 + 121.0648 13669.7 27 + 121.1011 40553.1 82 + 122.06 36214.2 74 + 122.0963 5526 11 + 123.0678 6649.2 13 + 124.0756 23227.8 47 + 126.0913 9849.3 20 + 128.0618 4463.7 9 + 129.0698 18322.1 37 + 130.0778 4498.4 9 + 131.0854 69814.2 142 + 132.0889 6037.6 12 + 133.1011 82197.8 167 + 134.1046 3918.8 8 + 135.0806 4602 9 + 135.1167 15711.1 32 + 136.0754 5754.3 11 + 138.0913 11681.5 23 + 140.1067 4361.5 8 + 141.0702 2954 6 + 143.0854 34950.3 71 + 145.1011 74799.6 152 + 146.1049 8012.5 16 + 147.0804 7179.4 14 + 147.1167 61341.1 125 + 148.1203 5658.6 11 + 149.1325 6635.6 13 + 150.0911 4476.1 9 + 155.0853 18749.7 38 + 157.1012 26179.7 53 + 159.08 3004 6 + 159.1168 33371.1 68 + 161.0959 8960.2 18 + 161.1324 17778.8 36 + 164.1076 3003.4 6 + 167.0856 3907.5 7 + 169.1013 13086.4 26 + 171.1168 16174.4 33 + 173.096 5712.7 11 + 173.1326 19583.6 40 + 174.1357 2715.8 5 + 175.1112 5336 10 + 175.148 22217.9 45 + 181.1012 6794.1 13 + 183.1168 6749.3 13 + 185.1327 20738.2 42 + 187.1481 39823.8 81 + 189.1637 6024.7 12 + 195.1164 6160.1 12 + 197.1323 8823 18 + 199.1114 2518.1 5 + 211.149 3041.3 6 + 213.1641 4802.1 9 + 215.1427 6976.8 14 + 240.1742 5343.5 10 + 249.1955 3837.5 7 + 299.2116 9866.5 20 + 301.1909 7054 14 + 305.2587 10517.7 21 + 357.2537 9840.9 20 +// diff --git a/UFZ/MSBNK-UFZ-WANA051001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA051001AD6CPH.txt new file mode 100644 index 00000000000..0ce40f0430e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA051001AD6CPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA051001AD6CPH +RECORD_TITLE: Diphenhydramine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diphenhydramine +CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21NO +CH$EXACT_MASS: 255.162314292 +CH$SMILES: CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 +CH$LINK: CAS 58-73-1 +CH$LINK: CHEBI 4636 +CH$LINK: KEGG C06960 +CH$LINK: PUBCHEM CID:3100 +CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2989 +CH$LINK: COMPTOX DTXSID4022949 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.323 min +MS$FOCUSED_ION: BASE_PEAK 256.1708 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.1696 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24692476 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0920000000-e1e4db9b9872178eace4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0756 C4H10NO+ 1 88.0757 -0.64 + 167.0857 C13H11+ 1 167.0855 0.91 + 256.1698 C17H22NO+ 1 256.1696 0.84 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 88.0756 6890.5 5 + 167.0857 1175261.2 999 + 256.1698 270057.6 229 +// diff --git a/UFZ/MSBNK-UFZ-WANA051003B085PH.txt b/UFZ/MSBNK-UFZ-WANA051003B085PH.txt new file mode 100644 index 00000000000..9cf0ce53b64 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA051003B085PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA051003B085PH +RECORD_TITLE: Diphenhydramine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diphenhydramine +CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21NO +CH$EXACT_MASS: 255.162314292 +CH$SMILES: CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 +CH$LINK: CAS 58-73-1 +CH$LINK: CHEBI 4636 +CH$LINK: KEGG C06960 +CH$LINK: PUBCHEM CID:3100 +CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2989 +CH$LINK: COMPTOX DTXSID4022949 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.323 min +MS$FOCUSED_ION: BASE_PEAK 256.1708 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.1696 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24692476 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-b2aeb94aff6db81d4b5f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0758 C4H10NO+ 1 88.0757 1.01 + 165.0701 C13H9+ 1 165.0699 1.27 + 167.0857 C13H11+ 1 167.0855 1.18 + 256.1698 C17H22NO+ 1 256.1696 0.84 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 88.0758 3802.5 3 + 165.0701 2346.6 2 + 167.0857 1165235.2 999 + 256.1698 20700.2 17 +// diff --git a/UFZ/MSBNK-UFZ-WANA051005070APH.txt b/UFZ/MSBNK-UFZ-WANA051005070APH.txt new file mode 100644 index 00000000000..6c7c8759a94 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA051005070APH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA051005070APH +RECORD_TITLE: Diphenhydramine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diphenhydramine +CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21NO +CH$EXACT_MASS: 255.162314292 +CH$SMILES: CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 +CH$LINK: CAS 58-73-1 +CH$LINK: CHEBI 4636 +CH$LINK: KEGG C06960 +CH$LINK: PUBCHEM CID:3100 +CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2989 +CH$LINK: COMPTOX DTXSID4022949 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.323 min +MS$FOCUSED_ION: BASE_PEAK 256.1708 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.1696 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24692476 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-648d7193e56ae1bb7423 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0757 C4H10NO+ 1 88.0757 -0.03 + 165.07 C13H9+ 1 165.0699 0.99 + 167.0858 C13H11+ 1 167.0855 1.91 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 88.0757 1310.2 1 + 165.07 2581 2 + 167.0858 1023208.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA051011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA051011C9CFPH.txt new file mode 100644 index 00000000000..c5f518d0147 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA051011C9CFPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA051011C9CFPH +RECORD_TITLE: Diphenhydramine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diphenhydramine +CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21NO +CH$EXACT_MASS: 255.162314292 +CH$SMILES: CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 +CH$LINK: CAS 58-73-1 +CH$LINK: CHEBI 4636 +CH$LINK: KEGG C06960 +CH$LINK: PUBCHEM CID:3100 +CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2989 +CH$LINK: COMPTOX DTXSID4022949 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.320 min +MS$FOCUSED_ION: BASE_PEAK 256.1708 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.1696 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 41063272 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-8ae75fae26720d3fc4ca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0758 C4H10NO+ 1 88.0757 1.33 + 165.07 C13H9+ 1 165.0699 0.87 + 167.0856 C13H11+ 1 167.0855 0.49 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 88.0758 8776.6 1 + 165.07 17756.9 3 + 167.0856 4789270.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA051013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA051013D9F1PH.txt new file mode 100644 index 00000000000..f00946a85e5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA051013D9F1PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA051013D9F1PH +RECORD_TITLE: Diphenhydramine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diphenhydramine +CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21NO +CH$EXACT_MASS: 255.162314292 +CH$SMILES: CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 +CH$LINK: CAS 58-73-1 +CH$LINK: CHEBI 4636 +CH$LINK: KEGG C06960 +CH$LINK: PUBCHEM CID:3100 +CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2989 +CH$LINK: COMPTOX DTXSID4022949 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.320 min +MS$FOCUSED_ION: BASE_PEAK 256.1708 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.1696 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 41063272 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-cdcae3dd01d96dd7f2de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0759 C4H10NO+ 1 88.0757 2.11 + 152.0622 C12H8+ 1 152.0621 0.94 + 165.0701 C13H9+ 1 165.0699 1.61 + 166.0779 C13H10+ 1 166.0777 1.14 + 167.0856 C13H11+ 1 167.0855 0.58 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 88.0759 3557.1 1 + 152.0622 31576.4 11 + 165.0701 66576.3 25 + 166.0779 18709.4 7 + 167.0856 2645883.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0510155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0510155BE0PH.txt new file mode 100644 index 00000000000..e53bdd86f33 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0510155BE0PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA0510155BE0PH +RECORD_TITLE: Diphenhydramine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diphenhydramine +CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21NO +CH$EXACT_MASS: 255.162314292 +CH$SMILES: CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 +CH$LINK: CAS 58-73-1 +CH$LINK: CHEBI 4636 +CH$LINK: KEGG C06960 +CH$LINK: PUBCHEM CID:3100 +CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2989 +CH$LINK: COMPTOX DTXSID4022949 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.320 min +MS$FOCUSED_ION: BASE_PEAK 256.1708 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.1696 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 41063272 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-b1cf5fba8d29a3652907 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 152.0621 C12H8+ 1 152.0621 0.54 + 165.0701 C13H9+ 1 165.0699 1.52 + 166.078 C13H10+ 1 166.0777 1.6 + 167.0856 C13H11+ 1 167.0855 0.4 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 152.0621 129918.5 74 + 165.0701 156102.7 89 + 166.078 61529.5 35 + 167.0856 1744635.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0510213166PH.txt b/UFZ/MSBNK-UFZ-WANA0510213166PH.txt new file mode 100644 index 00000000000..0316fbd65d9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0510213166PH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA0510213166PH +RECORD_TITLE: Diphenhydramine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diphenhydramine +CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21NO +CH$EXACT_MASS: 255.162314292 +CH$SMILES: CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 +CH$LINK: CAS 58-73-1 +CH$LINK: CHEBI 4636 +CH$LINK: KEGG C06960 +CH$LINK: PUBCHEM CID:3100 +CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2989 +CH$LINK: COMPTOX DTXSID4022949 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.376 min +MS$FOCUSED_ION: BASE_PEAK 256.1707 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.1696 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17381564 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-4ca80fe6c0e6d281ad98 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 128.0623 C10H8+ 1 128.0621 1.7 + 141.0702 C11H9+ 1 141.0699 2.39 + 151.0543 C12H7+ 1 151.0542 0.16 + 152.0621 C12H8+ 1 152.0621 0.55 + 165.0701 C13H9+ 1 165.0699 1.39 + 166.0779 C13H10+ 1 166.0777 1.3 + 167.0856 C13H11+ 1 167.0855 0.38 + 169.0651 C12H9O+ 1 169.0648 2.06 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 128.0623 1855.8 2 + 141.0702 4951.5 5 + 151.0543 6328.8 7 + 152.0621 226353 259 + 165.0701 223706.1 256 + 166.0779 88888.7 101 + 167.0856 870637.2 999 + 169.0651 3704.2 4 +// diff --git a/UFZ/MSBNK-UFZ-WANA0510237762PH.txt b/UFZ/MSBNK-UFZ-WANA0510237762PH.txt new file mode 100644 index 00000000000..9f76783f892 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0510237762PH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA0510237762PH +RECORD_TITLE: Diphenhydramine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diphenhydramine +CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21NO +CH$EXACT_MASS: 255.162314292 +CH$SMILES: CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 +CH$LINK: CAS 58-73-1 +CH$LINK: CHEBI 4636 +CH$LINK: KEGG C06960 +CH$LINK: PUBCHEM CID:3100 +CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2989 +CH$LINK: COMPTOX DTXSID4022949 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.376 min +MS$FOCUSED_ION: BASE_PEAK 256.1707 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.1696 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17381564 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-d09633de60bffe6a24e7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 128.0622 C10H8+ 1 128.0621 1.46 + 141.0701 C11H9+ 1 141.0699 1.85 + 151.0546 C12H7+ 1 151.0542 2.38 + 152.0624 C12H8+ 1 152.0621 2.06 + 165.0703 C13H9+ 1 165.0699 2.59 + 166.0781 C13H10+ 1 166.0777 2.4 + 167.0858 C13H11+ 1 167.0855 1.66 + 169.065 C12H9O+ 1 169.0648 1.07 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 128.0622 7061.4 14 + 141.0701 10219.6 21 + 151.0546 11662.5 24 + 152.0624 345972.1 722 + 165.0703 309792.4 647 + 166.0781 129320.8 270 + 167.0858 478162.7 999 + 169.065 4044.3 8 +// diff --git a/UFZ/MSBNK-UFZ-WANA051025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA051025AF82PH.txt new file mode 100644 index 00000000000..70f16814fcb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA051025AF82PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA051025AF82PH +RECORD_TITLE: Diphenhydramine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diphenhydramine +CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H21NO +CH$EXACT_MASS: 255.162314292 +CH$SMILES: CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 +CH$LINK: CAS 58-73-1 +CH$LINK: CHEBI 4636 +CH$LINK: KEGG C06960 +CH$LINK: PUBCHEM CID:3100 +CH$LINK: INCHIKEY ZZVUWRFHKOJYTH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2989 +CH$LINK: COMPTOX DTXSID4022949 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.376 min +MS$FOCUSED_ION: BASE_PEAK 256.1707 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.1696 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17381564 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0uxr-0900000000-f6b84997737f00384c0d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 152.0628 C12H8+ 1 152.0621 4.97 + 166.0785 C13H10+ 1 166.0777 4.97 + 167.0863 C13H11+ 1 167.0855 4.4 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 152.0628 386540.8 999 + 166.0785 130106.3 336 + 167.0863 210014.4 542 +// diff --git a/UFZ/MSBNK-UFZ-WANA051101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA051101AD6CPH.txt new file mode 100644 index 00000000000..4ecffcdd2a0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA051101AD6CPH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA051101AD6CPH +RECORD_TITLE: Acetyl-sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acetyl-sulfamethoxazole +CH$NAME: Acetylsulfamethoxazole +CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O4S +CH$EXACT_MASS: 295.062676896 +CH$SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1 +CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +CH$LINK: CAS 21312-10-7 +CH$LINK: CHEBI 31169 +CH$LINK: KEGG D01601 +CH$LINK: PUBCHEM CID:65280 +CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 58771 +CH$LINK: COMPTOX DTXSID8049044 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.632 min +MS$FOCUSED_ION: BASE_PEAK 325.1723 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.07 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1944260.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0090000000-283cb4597dba57dcb203 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 296.071 C12H14N3O4S+ 1 296.07 3.41 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 296.071 249663.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA051103B085PH.txt b/UFZ/MSBNK-UFZ-WANA051103B085PH.txt new file mode 100644 index 00000000000..db2ae54bef1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA051103B085PH.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-UFZ-WANA051103B085PH +RECORD_TITLE: Acetyl-sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acetyl-sulfamethoxazole +CH$NAME: Acetylsulfamethoxazole +CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O4S +CH$EXACT_MASS: 295.062676896 +CH$SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1 +CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +CH$LINK: CAS 21312-10-7 +CH$LINK: CHEBI 31169 +CH$LINK: KEGG D01601 +CH$LINK: PUBCHEM CID:65280 +CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 58771 +CH$LINK: COMPTOX DTXSID8049044 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.632 min +MS$FOCUSED_ION: BASE_PEAK 325.1723 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.07 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1944260.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0190000000-d6b7f2785410c7c4c4ee +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 136.0762 C8H10NO+ 1 136.0757 3.79 + 188.0825 C12H12O2+ 2 188.0832 -3.48 + 198.0228 C8H8NO3S+ 1 198.0219 4.22 + 236.0501 C12H12O3S+ 1 236.0502 -0.23 + 296.071 C12H14N3O4S+ 1 296.07 3.61 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 136.0762 7517.8 65 + 188.0825 3051.8 26 + 198.0228 3703.7 32 + 236.0501 1708.7 14 + 296.071 115243.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA051105070APH.txt b/UFZ/MSBNK-UFZ-WANA051105070APH.txt new file mode 100644 index 00000000000..ee257316c93 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA051105070APH.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-UFZ-WANA051105070APH +RECORD_TITLE: Acetyl-sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acetyl-sulfamethoxazole +CH$NAME: Acetylsulfamethoxazole +CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O4S +CH$EXACT_MASS: 295.062676896 +CH$SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1 +CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +CH$LINK: CAS 21312-10-7 +CH$LINK: CHEBI 31169 +CH$LINK: KEGG D01601 +CH$LINK: PUBCHEM CID:65280 +CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 58771 +CH$LINK: COMPTOX DTXSID8049044 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.632 min +MS$FOCUSED_ION: BASE_PEAK 325.1723 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.07 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1944260.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0960000000-7e289b720e1c7afc866c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 108.0449 H12O4S+ 2 108.0451 -1.85 + 134.0607 C2H14O4S+ 1 134.0607 -0.15 + 150.0556 C8H8NO2+ 1 150.055 4.13 + 160.0881 C11H12O+ 1 160.0883 -0.83 + 188.0829 C12H12O2+ 1 188.0832 -1.45 + 190.0985 C12H14O2+ 1 190.0988 -1.74 + 194.0385 C8H8N3OS+ 1 194.0383 1.47 + 198.0229 C8H8NO3S+ 1 198.0219 4.76 + 230.0923 C12H12N3O2+ 1 230.0924 -0.6 + 236.0502 C12H12O3S+ 1 236.0502 0.22 + 296.071 C12H14N3O4S+ 1 296.07 3.41 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 108.0449 3064.8 97 + 134.0607 5827.1 185 + 150.0556 1149.4 36 + 160.0881 1770.5 56 + 188.0829 8973.7 286 + 190.0985 4024.7 128 + 194.0385 2960.2 94 + 198.0229 18171 579 + 230.0923 1138.3 36 + 236.0502 2779.1 88 + 296.071 31298.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA051111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA051111C9CFPH.txt new file mode 100644 index 00000000000..340b5580c5b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA051111C9CFPH.txt @@ -0,0 +1,173 @@ +ACCESSION: MSBNK-UFZ-WANA051111C9CFPH +RECORD_TITLE: Acetyl-sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acetyl-sulfamethoxazole +CH$NAME: Acetylsulfamethoxazole +CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O4S +CH$EXACT_MASS: 295.062676896 +CH$SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1 +CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +CH$LINK: CAS 21312-10-7 +CH$LINK: CHEBI 31169 +CH$LINK: KEGG D01601 +CH$LINK: PUBCHEM CID:65280 +CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 58771 +CH$LINK: COMPTOX DTXSID8049044 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.573 min +MS$FOCUSED_ION: BASE_PEAK 296.0711 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.07 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12314598 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0012-0900000000-5bbce07529adba9c0516 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.51 + 92.0496 C6H6N+ 1 92.0495 1.21 + 93.0336 C6H5O+ 1 93.0335 1.17 + 93.0574 C6H7N+ 1 93.0573 1.11 + 94.0652 C6H8N+ 1 94.0651 1 + 97.0398 C4H5N2O+ 1 97.0396 1.99 + 98.0475 C4H6N2O+ 1 98.0475 0.56 + 99.0554 C4H7N2O+ 1 99.0553 1.08 + 107.0606 C6H7N2+ 2 107.0604 1.9 + 108.0445 C6H6NO+ 1 108.0444 1.02 + 110.0601 C6H8NO+ 1 110.06 0.93 + 118.0654 C8H8N+ 2 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11 + 202.0978 15767.9 20 + 205.0973 2866.3 3 + 214.0977 10565.9 13 + 216.0327 3849 4 + 216.0897 7727.7 9 + 218.0387 12885.2 16 + 230.0926 7185.9 9 + 232.1085 10500.9 13 + 236.0491 48624.6 61 + 254.0596 6125 7 + 278.0598 2679.5 3 + 296.0704 173786.4 221 +// diff --git a/UFZ/MSBNK-UFZ-WANA051113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA051113D9F1PH.txt new file mode 100644 index 00000000000..316bcb343fa --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA051113D9F1PH.txt @@ -0,0 +1,147 @@ +ACCESSION: MSBNK-UFZ-WANA051113D9F1PH +RECORD_TITLE: Acetyl-sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acetyl-sulfamethoxazole +CH$NAME: Acetylsulfamethoxazole +CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O4S +CH$EXACT_MASS: 295.062676896 +CH$SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1 +CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +CH$LINK: CAS 21312-10-7 +CH$LINK: CHEBI 31169 +CH$LINK: KEGG D01601 +CH$LINK: PUBCHEM CID:65280 +CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 58771 +CH$LINK: COMPTOX DTXSID8049044 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.573 min +MS$FOCUSED_ION: BASE_PEAK 296.0711 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.07 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12314598 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-1900000000-cd379bc9e3739051d859 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.4 + 92.0496 C6H6N+ 1 92.0495 1.38 + 93.0336 C6H5O+ 1 93.0335 1.17 + 93.0574 C6H7N+ 1 93.0573 1.36 + 94.0652 C6H8N+ 1 94.0651 0.84 + 98.0473 C4H6N2O+ 1 98.0475 -1.31 + 99.0554 C4H7N2O+ 1 99.0553 1.31 + 106.0651 C7H8N+ 1 106.0651 0.17 + 107.0605 C6H7N2+ 1 107.0604 1.41 + 108.0445 C6H6NO+ 1 108.0444 1.16 + 110.0601 C6H8NO+ 1 110.06 0.1 + 131.0607 C8H7N2+ 2 131.0604 2.28 + 132.0683 C8H8N2+ 2 132.0682 0.76 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190.0975 1.41 + 194.0386 C8H8N3OS+ 1 194.0383 1.5 + 198.0222 C8H8NO3S+ 1 198.0219 1.35 + 201.0664 C11H9N2O2+ 1 201.0659 2.69 + 202.0976 C11H12N3O+ 1 202.0975 0.77 + 214.0976 C12H12N3O+ 1 214.0975 0.72 + 216.0895 C12H12N2O2+ 1 216.0893 0.69 + 218.0385 C10H8N3OS+ 1 218.0383 0.95 + 236.0483 C10H10N3O2S+ 1 236.0488 -2.11 + 296.0704 C12H14N3O4S+ 1 296.07 1.48 +PK$NUM_PEAK: 50 +PK$PEAK: m/z int. rel.int. + 65.0385 107138.8 116 + 92.0496 43669.6 47 + 93.0336 52815.6 57 + 93.0574 113807.9 124 + 94.0652 26421.5 28 + 98.0473 2961.1 3 + 99.0554 90090.3 98 + 106.0651 4142.8 4 + 107.0605 11741.7 12 + 108.0445 350563.8 382 + 110.0601 5847.2 6 + 131.0607 4905 5 + 132.0683 5487.4 5 + 134.0602 914889.8 999 + 135.0678 15901 17 + 136.0758 123206.3 134 + 140.0167 3405.7 3 + 146.0714 72710.2 79 + 147.0554 2744.4 2 + 147.0793 53728.5 58 + 148.0632 1822.5 1 + 148.0871 19540.2 21 + 149.0715 1852.8 2 + 150.0552 28379.6 30 + 150.0793 2521.1 2 + 151.0327 3997.6 4 + 152.071 9371.7 10 + 156.0116 72634.9 79 + 156.9952 3181.6 3 + 160.0871 142504.3 155 + 161.0018 15449.3 16 + 161.0711 3294.7 3 + 162.0664 148119.7 161 + 172.0867 2936.5 3 + 174.0224 2612.5 2 + 174.0792 2464.2 2 + 176.028 22817.1 24 + 177.0118 1773.2 1 + 188.0821 82287.5 89 + 189.09 19427.1 21 + 190.0978 25208.6 27 + 194.0386 48431.5 52 + 198.0222 229637.1 250 + 201.0664 10253 11 + 202.0976 3164.9 3 + 214.0976 2888.3 3 + 216.0895 3704.6 4 + 218.0385 2942.2 3 + 236.0483 5068 5 + 296.0704 8730 9 +// diff --git a/UFZ/MSBNK-UFZ-WANA0511155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0511155BE0PH.txt new file mode 100644 index 00000000000..a7291331c69 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0511155BE0PH.txt @@ -0,0 +1,121 @@ +ACCESSION: MSBNK-UFZ-WANA0511155BE0PH +RECORD_TITLE: Acetyl-sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acetyl-sulfamethoxazole +CH$NAME: Acetylsulfamethoxazole +CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O4S +CH$EXACT_MASS: 295.062676896 +CH$SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1 +CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +CH$LINK: CAS 21312-10-7 +CH$LINK: CHEBI 31169 +CH$LINK: KEGG D01601 +CH$LINK: PUBCHEM CID:65280 +CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 58771 +CH$LINK: COMPTOX DTXSID8049044 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.573 min +MS$FOCUSED_ION: BASE_PEAK 296.0711 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.07 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12314598 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-3900000000-5183b7c61f3a3d3776d6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.93 + 92.0496 C6H6N+ 1 92.0495 1.88 + 93.0336 C6H5O+ 1 93.0335 1.67 + 93.0575 C6H7N+ 1 93.0573 1.68 + 94.0653 C6H8N+ 1 94.0651 1.65 + 97.0399 C4H5N2O+ 1 97.0396 2.78 + 98.0477 C4H6N2O+ 1 98.0475 2.43 + 99.0555 C4H7N2O+ 1 99.0553 1.93 + 106.0653 C7H8N+ 2 106.0651 1.9 + 107.0606 C6H7N2+ 2 107.0604 2.4 + 108.0446 C6H6NO+ 2 108.0444 1.73 + 110.0603 C6H8NO+ 2 110.06 2.04 + 131.0604 C8H7N2+ 1 131.0604 0.07 + 132.0682 C8H8N2+ 2 132.0682 0.3 + 134.0603 C8H8NO+ 2 134.06 1.71 + 135.0678 C8H9NO+ 2 135.0679 -0.79 + 136.0759 C8H10NO+ 1 136.0757 1.45 + 140.0167 C6H6NOS+ 1 140.0165 1.49 + 146.0715 C8H8N3+ 2 146.0713 1.8 + 147.0793 C8H9N3+ 1 147.0791 1.58 + 148.0871 C8H10N3+ 1 148.0869 1.46 + 150.0552 C8H8NO2+ 1 150.055 1.92 + 152.0708 C8H10NO2+ 1 152.0706 0.98 + 156.0116 C6H6NO2S+ 1 156.0114 1.7 + 156.995 C6H5O3S+ 1 156.9954 -2.55 + 160.0872 C9H10N3+ 1 160.0869 1.65 + 161.0016 C4H5N2O3S+ 2 161.0015 0.46 + 161.0713 C9H9N2O+ 1 161.0709 2.33 + 162.0664 C8H8N3O+ 2 162.0662 1.58 + 170.0717 C4H14N2O3S+ 2 170.072 -1.37 + 176.028 C8H6N3S+ 1 176.0277 1.86 + 188.0823 C10H10N3O+ 2 188.0818 2.3 + 189.0898 C10H11N3O+ 1 189.0897 0.84 + 190.0983 C10H12N3O+ 2 190.0975 4.3 + 194.0385 C8H8N3OS+ 1 194.0383 1.27 + 198.0223 C8H8NO3S+ 1 198.0219 1.73 + 201.0665 C11H9N2O2+ 1 201.0659 3.22 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 65.0385 167664.5 339 + 92.0496 51241.3 103 + 93.0336 62360.5 126 + 93.0575 65757.3 133 + 94.0653 24624 49 + 97.0399 1102.1 2 + 98.0477 2878.7 5 + 99.0555 41800.2 84 + 106.0653 10588.3 21 + 107.0606 6395 12 + 108.0446 196291.5 397 + 110.0603 5370.5 10 + 131.0604 3217.7 6 + 132.0682 3872.1 7 + 134.0603 493307.2 999 + 135.0678 3480.9 7 + 136.0759 31953.3 64 + 140.0167 1671.8 3 + 146.0715 39023.9 79 + 147.0793 32890.1 66 + 148.0871 7086.7 14 + 150.0552 6754.2 13 + 152.0708 2908.9 5 + 156.0116 31666.6 64 + 156.995 1279.3 2 + 160.0872 68925.5 139 + 161.0016 6692.3 13 + 161.0713 2678.6 5 + 162.0664 36896.3 74 + 170.0717 1163.7 2 + 176.028 11273.1 22 + 188.0823 10756.7 21 + 189.0898 3782.9 7 + 190.0983 3508.9 7 + 194.0385 7870.2 15 + 198.0223 24826.3 50 + 201.0665 7334.7 14 +// diff --git a/UFZ/MSBNK-UFZ-WANA0511213166PH.txt b/UFZ/MSBNK-UFZ-WANA0511213166PH.txt new file mode 100644 index 00000000000..bd7b24f9dee --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0511213166PH.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-UFZ-WANA0511213166PH +RECORD_TITLE: Acetyl-sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acetyl-sulfamethoxazole +CH$NAME: Acetylsulfamethoxazole +CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O4S +CH$EXACT_MASS: 295.062676896 +CH$SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1 +CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +CH$LINK: CAS 21312-10-7 +CH$LINK: CHEBI 31169 +CH$LINK: KEGG D01601 +CH$LINK: PUBCHEM CID:65280 +CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 58771 +CH$LINK: COMPTOX DTXSID8049044 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.620 min +MS$FOCUSED_ION: BASE_PEAK 325.1721 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.07 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6730892 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00lu-9800000000-9ab33f63b5fca6254705 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.68 + 79.0543 C6H7+ 1 79.0542 0.71 + 80.0495 C5H6N+ 1 80.0495 0.85 + 92.0497 C6H6N+ 1 92.0495 2.11 + 93.0337 C6H5O+ 1 93.0335 2.06 + 93.0575 C6H7N+ 1 93.0573 1.92 + 99.0555 C4H7N2O+ 1 99.0553 1.94 + 105.0451 H11NO3S+ 2 105.0454 -2.61 + 106.0653 CH14O3S+ 2 106.0658 -4.41 + 107.0606 C6H7N2+ 2 107.0604 2.25 + 110.0602 H14O4S+ 2 110.0607 -4.88 + 119.0609 CH13NO3S+ 2 119.0611 -1.6 + 131.0606 C8H7N2+ 2 131.0604 1.59 + 133.0763 C8H9N2+ 1 133.076 2.04 + 134.0603 C2H14O4S+ 2 134.0607 -3.2 + 136.0759 C8H10NO+ 1 136.0757 1.48 + 140.0166 C6H6NOS+ 1 140.0165 0.65 + 143.0609 C3H13NO3S+ 2 143.0611 -1.49 + 146.0716 C2H14N2O3S+ 2 146.072 -2.81 + 147.0794 C8H9N3+ 1 147.0791 2.02 + 148.0873 C8H10N3+ 1 148.0869 2.31 + 150.0552 C8H8NO2+ 1 150.055 1.84 + 156.0117 C6H6NO2S+ 1 156.0114 2.11 + 160.0872 C9H10N3+ 1 160.0869 1.96 + 161.0021 C12HO+ 2 161.0022 -0.34 + 161.0714 C9H9N2O+ 1 161.0709 2.64 + 173.0586 C9H7N3O+ 2 173.0584 1.11 + 176.0282 C10H8OS+ 2 176.029 -4.85 + 194.0386 C8H8N3OS+ 1 194.0383 1.84 + 198.0223 C8H8NO3S+ 1 198.0219 1.96 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 65.0385 348930.1 853 + 79.0543 8596.9 21 + 80.0495 7464.1 18 + 92.0497 112540.8 275 + 93.0337 102182.1 249 + 93.0575 79453.1 194 + 99.0555 43531.8 106 + 105.0451 1003.3 2 + 106.0653 24376 59 + 107.0606 14439.7 35 + 110.0602 9640.1 23 + 119.0609 2367.2 5 + 131.0606 6287.7 15 + 133.0763 1700.7 4 + 134.0603 408472.2 999 + 136.0759 15142.5 37 + 140.0166 2161.9 5 + 143.0609 1441.5 3 + 146.0716 43953.1 107 + 147.0794 35165.6 86 + 148.0873 5263.3 12 + 150.0552 2045.3 5 + 156.0117 20006.3 48 + 160.0872 68275.6 166 + 161.0021 4943.7 12 + 161.0714 1883.9 4 + 173.0586 2098.3 5 + 176.0282 10096.8 24 + 194.0386 3266.6 7 + 198.0223 3761.8 9 +// diff --git a/UFZ/MSBNK-UFZ-WANA0511237762PH.txt b/UFZ/MSBNK-UFZ-WANA0511237762PH.txt new file mode 100644 index 00000000000..4a131ae0e26 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0511237762PH.txt @@ -0,0 +1,101 @@ +ACCESSION: MSBNK-UFZ-WANA0511237762PH +RECORD_TITLE: Acetyl-sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acetyl-sulfamethoxazole +CH$NAME: Acetylsulfamethoxazole +CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O4S +CH$EXACT_MASS: 295.062676896 +CH$SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1 +CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +CH$LINK: CAS 21312-10-7 +CH$LINK: CHEBI 31169 +CH$LINK: KEGG D01601 +CH$LINK: PUBCHEM CID:65280 +CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 58771 +CH$LINK: COMPTOX DTXSID8049044 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.620 min +MS$FOCUSED_ION: BASE_PEAK 325.1721 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.07 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6730892 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014l-9600000000-ccd957b68ec5bc04f80b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0387 C5H5+ 1 65.0386 2.13 + 77.0388 C6H5+ 1 77.0386 2.26 + 79.0545 C6H7+ 1 79.0542 3.5 + 80.0498 C5H6N+ 1 80.0495 4.37 + 92.0499 C6H6N+ 2 92.0495 4.68 + 93.0339 C6H5O+ 1 93.0335 4.44 + 93.0577 C6H7N+ 2 93.0573 4.29 + 94.0655 H14O3S+ 2 94.0658 -3.03 + 99.0557 C4H7N2O+ 1 99.0553 4.18 + 105.0454 H11NO3S+ 1 105.0454 -0.58 + 106.0656 CH14O3S+ 2 106.0658 -2.11 + 108.0449 H12O4S+ 2 108.0451 -2 + 110.0606 H14O4S+ 2 110.0607 -1.34 + 119.0608 CH13NO3S+ 2 119.0611 -2.3 + 131.0609 C2H13NO3S+ 2 131.0611 -0.88 + 133.0765 C8H9N2+ 1 133.076 3.64 + 134.0606 C2H14O4S+ 2 134.0607 -0.81 + 136.0761 C8H10NO+ 1 136.0757 2.94 + 143.0609 C3H13NO3S+ 2 143.0611 -1.49 + 146.0719 C2H14N2O3S+ 3 146.072 -0.51 + 147.0796 C8H9N3+ 1 147.0791 3.68 + 148.0875 C8H10N3+ 1 148.0869 3.65 + 156.0121 C6H6NO2S+ 1 156.0114 4.75 + 160.0876 C9H10N3+ 2 160.0869 4.34 + 162.0666 C2H14N2O4S+ 2 162.0669 -1.8 + 173.0581 C9H7N3O+ 1 173.0584 -1.45 + 176.0284 C10H8OS+ 2 176.029 -3.64 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 65.0387 223888.6 999 + 77.0388 1697.4 7 + 79.0545 7735.7 34 + 80.0498 5736.5 25 + 92.0499 73057.8 325 + 93.0339 45865.5 204 + 93.0577 40637.1 181 + 94.0655 18059.2 80 + 99.0557 14237 63 + 105.0454 1145.4 5 + 106.0656 16398.7 73 + 108.0449 109055 486 + 110.0606 7573.9 33 + 119.0608 2920.4 13 + 131.0609 3318.5 14 + 133.0765 1234.1 5 + 134.0606 101248.1 451 + 136.0761 1883.1 8 + 143.0609 1869.7 8 + 146.0719 21120.7 94 + 147.0796 12300.6 54 + 148.0875 1212.1 5 + 156.0121 3925.4 17 + 160.0876 18455.8 82 + 162.0666 2028.9 9 + 173.0581 1037 4 + 176.0284 1393.4 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA051125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA051125AF82PH.txt new file mode 100644 index 00000000000..cbced385678 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA051125AF82PH.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-UFZ-WANA051125AF82PH +RECORD_TITLE: Acetyl-sulfamethoxazole; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acetyl-sulfamethoxazole +CH$NAME: Acetylsulfamethoxazole +CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13N3O4S +CH$EXACT_MASS: 295.062676896 +CH$SMILES: CC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC1=NOC(C)=C1 +CH$IUPAC: InChI=1S/C12H13N3O4S/c1-8-7-12(14-19-8)15-20(17,18)11-5-3-10(4-6-11)13-9(2)16/h3-7H,1-2H3,(H,13,16)(H,14,15) +CH$LINK: CAS 21312-10-7 +CH$LINK: CHEBI 31169 +CH$LINK: KEGG D01601 +CH$LINK: PUBCHEM CID:65280 +CH$LINK: INCHIKEY GXPIUNZCALHVBA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 58771 +CH$LINK: COMPTOX DTXSID8049044 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.620 min +MS$FOCUSED_ION: BASE_PEAK 325.1721 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.07 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6730892 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014l-9400000000-1ff0f775b9c10f72e2c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0387 C5H5+ 1 65.0386 2.25 + 77.0389 C6H5+ 1 77.0386 4.54 + 79.0546 C6H7+ 1 79.0542 4.66 + 80.0498 C5H6N+ 1 80.0495 4.37 + 92.0499 C6H6N+ 2 92.0495 4.76 + 93.0339 C6H5O+ 1 93.0335 4.69 + 93.0578 C6H7N+ 2 93.0573 4.87 + 94.0656 H14O3S+ 1 94.0658 -2.3 + 99.0558 C4H7N2O+ 1 99.0553 4.87 + 105.0451 H11NO3S+ 2 105.0454 -2.54 + 106.0657 CH14O3S+ 1 106.0658 -0.89 + 107.0607 C6H7N2+ 2 107.0604 2.96 + 108.0449 H12O4S+ 2 108.0451 -1.86 + 110.0606 H14O4S+ 1 110.0607 -0.99 + 131.0608 C2H13NO3S+ 2 131.0611 -2.4 + 134.0607 C2H14O4S+ 2 134.0607 -0.24 + 146.072 C2H14N2O3S+ 2 146.072 0.43 + 147.0799 C10H11O+ 1 147.0804 -3.48 + 160.0873 C9H10N3+ 1 160.0869 2.53 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 65.0387 126208.6 999 + 77.0389 1717.5 13 + 79.0546 5376.5 42 + 80.0498 6971.2 55 + 92.0499 40792.9 322 + 93.0339 15229.4 120 + 93.0578 20132 159 + 94.0656 8198.2 64 + 99.0558 4210.7 33 + 105.0451 1523 12 + 106.0657 9719.7 76 + 107.0607 3799.6 30 + 108.0449 47876.6 378 + 110.0606 4065.7 32 + 131.0608 1334.5 10 + 134.0607 19963.8 158 + 146.072 7965.1 63 + 147.0799 3507.7 27 + 160.0873 3660.4 28 +// diff --git a/UFZ/MSBNK-UFZ-WANA051201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA051201AD6CPH.txt new file mode 100644 index 00000000000..e19890cbdd4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA051201AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA051201AD6CPH +RECORD_TITLE: Citalopram; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Citalopram +CH$NAME: 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21FN2O +CH$EXACT_MASS: 324.163791512 +CH$SMILES: CN(C)CCCC1(OCC2=CC(=CC=C12)C#N)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 +CH$LINK: CAS 59729-33-8 +CH$LINK: CHEBI 3723 +CH$LINK: KEGG C07572 +CH$LINK: PUBCHEM CID:2771 +CH$LINK: INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2669 +CH$LINK: COMPTOX DTXSID8022826 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.715 min +MS$FOCUSED_ION: BASE_PEAK 325.1724 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.1711 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24915022 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0009000000-0aeb36db031087e24367 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0449 C7H6F+ 1 109.0448 1.17 + 325.1713 C20H22FN2O+ 1 325.1711 0.75 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 109.0449 10488.5 3 + 325.1713 2627875.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA051203B085PH.txt b/UFZ/MSBNK-UFZ-WANA051203B085PH.txt new file mode 100644 index 00000000000..e6b8b1e1a36 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA051203B085PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA051203B085PH +RECORD_TITLE: Citalopram; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Citalopram +CH$NAME: 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21FN2O +CH$EXACT_MASS: 324.163791512 +CH$SMILES: CN(C)CCCC1(OCC2=CC(=CC=C12)C#N)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 +CH$LINK: CAS 59729-33-8 +CH$LINK: CHEBI 3723 +CH$LINK: KEGG C07572 +CH$LINK: PUBCHEM CID:2771 +CH$LINK: INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2669 +CH$LINK: COMPTOX DTXSID8022826 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.715 min +MS$FOCUSED_ION: BASE_PEAK 325.1724 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.1711 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24915022 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0009000000-94b5bda139478f5e930f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.045 C7H6F+ 1 109.0448 1.45 + 262.1028 C18H13FN+ 1 262.1027 0.73 + 280.1138 C18H15FNO+ 1 280.1132 1.99 + 325.1713 C20H22FN2O+ 1 325.1711 0.66 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 109.045 20049.1 11 + 262.1028 42680.7 24 + 280.1138 13335.1 7 + 325.1713 1719744.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA051205070APH.txt b/UFZ/MSBNK-UFZ-WANA051205070APH.txt new file mode 100644 index 00000000000..f7d2d758447 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA051205070APH.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-UFZ-WANA051205070APH +RECORD_TITLE: Citalopram; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Citalopram +CH$NAME: 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21FN2O +CH$EXACT_MASS: 324.163791512 +CH$SMILES: CN(C)CCCC1(OCC2=CC(=CC=C12)C#N)C1=CC=C(F)C=C1 +CH$IUPAC: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 +CH$LINK: CAS 59729-33-8 +CH$LINK: CHEBI 3723 +CH$LINK: KEGG C07572 +CH$LINK: PUBCHEM CID:2771 +CH$LINK: INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2669 +CH$LINK: COMPTOX DTXSID8022826 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.715 min +MS$FOCUSED_ION: BASE_PEAK 325.1724 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.1711 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24915022 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0239000000-824af3fd914f5932882d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0449 C7H6F+ 1 109.0448 1.17 + 116.0496 C8H6N+ 1 116.0495 0.95 + 123.0242 C7H4FO+ 1 123.0241 1.15 + 144.0446 C9H6NO+ 1 144.0444 1.46 + 156.081 C11H10N+ 1 156.0808 1.46 + 166.0653 C12H8N+ 1 166.0651 1.19 + 184.0762 C12H10NO+ 1 184.0757 2.59 + 221.063 C15H8FN+ 1 221.0635 -2.48 + 222.0709 C15H9FN+ 1 222.0714 -1.85 + 224.087 C15H11FN+ 1 224.087 -0.05 + 234.0718 C16H9FN+ 1 234.0714 1.83 + 235.0929 C17H12F+ 1 235.0918 4.87 + 238.0658 C15H9FNO+ 2 238.0663 -1.93 + 242.0976 C15H13FNO+ 2 242.0976 -0.06 + 247.0788 C17H10FN+ 1 247.0792 -1.62 + 250.1031 C17H13FN+ 1 250.1027 1.59 + 262.1029 C18H13FN+ 1 262.1027 1.08 + 280.1135 C18H15FNO+ 1 280.1132 1.01 + 307.1611 C20H20FN2+ 1 307.1605 1.82 + 325.1714 C20H22FN2O+ 1 325.1711 1.13 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 109.0449 174323.1 244 + 116.0496 21197.2 29 + 123.0242 1812.8 2 + 144.0446 1670.5 2 + 156.081 6966.8 9 + 166.0653 12219.3 17 + 184.0762 2997 4 + 221.063 1557.3 2 + 222.0709 1298.7 1 + 224.087 1676.3 2 + 234.0718 11289 15 + 235.0929 1215.6 1 + 238.0658 3221.5 4 + 242.0976 2484.5 3 + 247.0788 1510.1 2 + 250.1031 4316.3 6 + 262.1029 222413.7 311 + 280.1135 20764.1 29 + 307.1611 16106.9 22 + 325.1714 713315.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA052601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA052601AD6CPH.txt new file mode 100644 index 00000000000..4e7f0145b36 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA052601AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA052601AD6CPH +RECORD_TITLE: Amiodarone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amiodarone +CH$NAME: (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H29I2NO3 +CH$EXACT_MASS: 645.023689788 +CH$SMILES: CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1 +CH$IUPAC: InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 +CH$LINK: CAS 1951-25-3 +CH$LINK: CHEBI 2663 +CH$LINK: KEGG C06823 +CH$LINK: PUBCHEM CID:2157 +CH$LINK: INCHIKEY IYIKLHRQXLHMJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2072 +CH$LINK: COMPTOX DTXSID7022592 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-660 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.738 min +MS$FOCUSED_ION: BASE_PEAK 116.9864 +MS$FOCUSED_ION: PRECURSOR_M/Z 646.031 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1637253.88 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0000009000-f363d8c98df61f127e17 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 646.0314 C25H30I2NO3+ 1 646.031 0.66 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 646.0314 15313.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA052603B085PH.txt b/UFZ/MSBNK-UFZ-WANA052603B085PH.txt new file mode 100644 index 00000000000..272cc440d0a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA052603B085PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA052603B085PH +RECORD_TITLE: Amiodarone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amiodarone +CH$NAME: (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H29I2NO3 +CH$EXACT_MASS: 645.023689788 +CH$SMILES: CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1 +CH$IUPAC: InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 +CH$LINK: CAS 1951-25-3 +CH$LINK: CHEBI 2663 +CH$LINK: KEGG C06823 +CH$LINK: PUBCHEM CID:2157 +CH$LINK: INCHIKEY IYIKLHRQXLHMJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2072 +CH$LINK: COMPTOX DTXSID7022592 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-660 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.738 min +MS$FOCUSED_ION: BASE_PEAK 116.9864 +MS$FOCUSED_ION: PRECURSOR_M/Z 646.031 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1637253.88 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-2000009000-0f9764aeb5e686573165 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0967 C5H12N+ 1 86.0964 3.35 + 646.0311 C25H30I2NO3+ 1 646.031 0.19 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 86.0967 1843 238 + 646.0311 7727.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA052605070APH.txt b/UFZ/MSBNK-UFZ-WANA052605070APH.txt new file mode 100644 index 00000000000..0be96426e1b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA052605070APH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA052605070APH +RECORD_TITLE: Amiodarone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amiodarone +CH$NAME: (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H29I2NO3 +CH$EXACT_MASS: 645.023689788 +CH$SMILES: CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1 +CH$IUPAC: InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 +CH$LINK: CAS 1951-25-3 +CH$LINK: CHEBI 2663 +CH$LINK: KEGG C06823 +CH$LINK: PUBCHEM CID:2157 +CH$LINK: INCHIKEY IYIKLHRQXLHMJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2072 +CH$LINK: COMPTOX DTXSID7022592 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-660 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.738 min +MS$FOCUSED_ION: BASE_PEAK 116.9864 +MS$FOCUSED_ION: PRECURSOR_M/Z 646.031 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1637253.88 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-9000001000-cb12aa4d5953b6dff8c4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0967 C5H12N+ 1 86.0964 3.53 + 646.0297 C25H30I2NO3+ 1 646.031 -1.89 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 86.0967 14554.3 999 + 646.0297 2945.4 202 +// diff --git a/UFZ/MSBNK-UFZ-WANA052611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA052611C9CFPH.txt new file mode 100644 index 00000000000..79fc23b5c0e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA052611C9CFPH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA052611C9CFPH +RECORD_TITLE: Amiodarone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amiodarone +CH$NAME: (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H29I2NO3 +CH$EXACT_MASS: 645.023689788 +CH$SMILES: CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1 +CH$IUPAC: InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 +CH$LINK: CAS 1951-25-3 +CH$LINK: CHEBI 2663 +CH$LINK: KEGG C06823 +CH$LINK: PUBCHEM CID:2157 +CH$LINK: INCHIKEY IYIKLHRQXLHMJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2072 +CH$LINK: COMPTOX DTXSID7022592 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-660 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.725 min +MS$FOCUSED_ION: BASE_PEAK 646.0325 +MS$FOCUSED_ION: PRECURSOR_M/Z 646.031 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3593559.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udr-9710000000-0cd1408f56764df35206 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.081 C4H10N+ 1 72.0808 2.54 + 73.0888 C4H11N+ 1 73.0886 2.55 + 86.0968 C5H12N+ 1 86.0964 3.91 + 100.1125 C6H14N+ 1 100.1121 3.77 + 159.0443 C10H7O2+ 1 159.0441 1.82 + 201.0917 H26IO3+ 2 201.0921 -2.27 + 248.0825 C17H12O2+ 1 248.0832 -2.63 + 276.0787 C18H12O3+ 1 276.0781 2.26 + 277.0871 C18H13O3+ 1 277.0859 4.4 + 319.1329 C21H19O3+ 1 319.1329 0.04 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 72.081 60991.4 418 + 73.0888 13762.1 94 + 86.0968 99372.4 682 + 100.1125 145486 999 + 159.0443 2061 14 + 201.0917 19404.6 133 + 248.0825 1547.9 10 + 276.0787 10102.7 69 + 277.0871 5578.8 38 + 319.1329 2141.9 14 +// diff --git a/UFZ/MSBNK-UFZ-WANA052613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA052613D9F1PH.txt new file mode 100644 index 00000000000..330defd5b99 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA052613D9F1PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA052613D9F1PH +RECORD_TITLE: Amiodarone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amiodarone +CH$NAME: (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H29I2NO3 +CH$EXACT_MASS: 645.023689788 +CH$SMILES: CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1 +CH$IUPAC: InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 +CH$LINK: CAS 1951-25-3 +CH$LINK: CHEBI 2663 +CH$LINK: KEGG C06823 +CH$LINK: PUBCHEM CID:2157 +CH$LINK: INCHIKEY IYIKLHRQXLHMJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2072 +CH$LINK: COMPTOX DTXSID7022592 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-660 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.725 min +MS$FOCUSED_ION: BASE_PEAK 646.0325 +MS$FOCUSED_ION: PRECURSOR_M/Z 646.031 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3593559.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0uki-9510000000-4a78b2cf729c1a0934ef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.081 C4H10N+ 1 72.0808 2.65 + 73.0887 C4H11N+ 1 73.0886 1.82 + 86.0968 C5H12N+ 1 86.0964 4.18 + 100.1125 C6H14N+ 1 100.1121 3.99 + 159.0443 C10H7O2+ 1 159.0441 1.63 + 201.0918 H26IO3+ 2 201.0921 -1.74 + 248.0836 C17H12O2+ 2 248.0832 1.79 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 72.081 21804.5 780 + 73.0887 3271 117 + 86.0968 23187.7 830 + 100.1125 27902.1 999 + 159.0443 1836.9 65 + 201.0918 6187.8 221 + 248.0836 1389.7 49 +// diff --git a/UFZ/MSBNK-UFZ-WANA0526155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0526155BE0PH.txt new file mode 100644 index 00000000000..8f8f2b758c0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0526155BE0PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA0526155BE0PH +RECORD_TITLE: Amiodarone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amiodarone +CH$NAME: (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H29I2NO3 +CH$EXACT_MASS: 645.023689788 +CH$SMILES: CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1 +CH$IUPAC: InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 +CH$LINK: CAS 1951-25-3 +CH$LINK: CHEBI 2663 +CH$LINK: KEGG C06823 +CH$LINK: PUBCHEM CID:2157 +CH$LINK: INCHIKEY IYIKLHRQXLHMJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2072 +CH$LINK: COMPTOX DTXSID7022592 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-660 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.725 min +MS$FOCUSED_ION: BASE_PEAK 646.0325 +MS$FOCUSED_ION: PRECURSOR_M/Z 646.031 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3593559.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0fki-9410000000-1b1ef5678a4cf15357c9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0809 C4H10N+ 1 72.0808 2.33 + 86.0968 C5H12N+ 1 86.0964 4.18 + 100.1125 C6H14N+ 1 100.1121 3.77 + 159.0441 C10H7O2+ 1 159.0441 0.28 + 201.0916 H26IO3+ 2 201.0921 -2.49 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 72.0809 9014.9 999 + 86.0968 8910.9 987 + 100.1125 6838.3 757 + 159.0441 1936.2 214 + 201.0916 2045.6 226 +// diff --git a/UFZ/MSBNK-UFZ-WANA0526213166PH.txt b/UFZ/MSBNK-UFZ-WANA0526213166PH.txt new file mode 100644 index 00000000000..4b6b127b426 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0526213166PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA0526213166PH +RECORD_TITLE: Amiodarone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amiodarone +CH$NAME: (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H29I2NO3 +CH$EXACT_MASS: 645.023689788 +CH$SMILES: CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1 +CH$IUPAC: InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 +CH$LINK: CAS 1951-25-3 +CH$LINK: CHEBI 2663 +CH$LINK: KEGG C06823 +CH$LINK: PUBCHEM CID:2157 +CH$LINK: INCHIKEY IYIKLHRQXLHMJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2072 +CH$LINK: COMPTOX DTXSID7022592 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-660 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.731 min +MS$FOCUSED_ION: BASE_PEAK 646.0321 +MS$FOCUSED_ION: PRECURSOR_M/Z 646.031 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2889747.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dr-9000000000-0f7c861ea0fdcaa7fc69 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.081 C4H10N+ 1 72.0808 2.74 + 86.0968 C5H12N+ 1 86.0964 4.19 + 201.0919 H26IO3+ 2 201.0921 -1.14 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 72.081 25092 999 + 86.0968 20559.7 818 + 201.0919 3464 137 +// diff --git a/UFZ/MSBNK-UFZ-WANA0526237762PH.txt b/UFZ/MSBNK-UFZ-WANA0526237762PH.txt new file mode 100644 index 00000000000..f9b5f473904 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0526237762PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA0526237762PH +RECORD_TITLE: Amiodarone; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amiodarone +CH$NAME: (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H29I2NO3 +CH$EXACT_MASS: 645.023689788 +CH$SMILES: CCCCC1=C(C(=O)C2=CC(I)=C(OCCN(CC)CC)C(I)=C2)C2=CC=CC=C2O1 +CH$IUPAC: InChI=1S/C25H29I2NO3/c1-4-7-11-22-23(18-10-8-9-12-21(18)31-22)24(29)17-15-19(26)25(20(27)16-17)30-14-13-28(5-2)6-3/h8-10,12,15-16H,4-7,11,13-14H2,1-3H3 +CH$LINK: CAS 1951-25-3 +CH$LINK: CHEBI 2663 +CH$LINK: KEGG C06823 +CH$LINK: PUBCHEM CID:2157 +CH$LINK: INCHIKEY IYIKLHRQXLHMJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2072 +CH$LINK: COMPTOX DTXSID7022592 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 60-660 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.731 min +MS$FOCUSED_ION: BASE_PEAK 646.0321 +MS$FOCUSED_ION: PRECURSOR_M/Z 646.031 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2889747.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dr-9000000000-d717ffa0bd7e27e8c15a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.081 C4H10N+ 1 72.0808 2.53 + 86.0967 C5H12N+ 1 86.0964 3.4 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 72.081 3581.8 999 + 86.0967 2778.4 774 +// diff --git a/UFZ/MSBNK-UFZ-WANA0527213166PH.txt b/UFZ/MSBNK-UFZ-WANA0527213166PH.txt new file mode 100644 index 00000000000..8f0150a63cb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0527213166PH.txt @@ -0,0 +1,128 @@ +ACCESSION: MSBNK-UFZ-WANA0527213166PH +RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amitriptyline +CH$NAME: N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23N +CH$EXACT_MASS: 277.183049736 +CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 +CH$LINK: CAS 50-48-6 +CH$LINK: CHEBI 2666 +CH$LINK: KEGG D07448 +CH$LINK: PUBCHEM CID:2160 +CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2075 +CH$LINK: COMPTOX DTXSID7022594 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.815 min +MS$FOCUSED_ION: BASE_PEAK 278.1915 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17605484 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05mo-3930000000-a191f2a44f9558d3e9cd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -4.17 + 58.065 C3H8N+ 1 58.0651 -2.8 + 70.065 C4H8N+ 1 70.0651 -1.08 + 72.0809 C4H10N+ 1 72.0808 1.47 + 77.0386 C6H5+ 1 77.0386 0.68 + 79.0542 C6H7+ 1 79.0542 0.22 + 84.0808 C5H10N+ 1 84.0808 0.85 + 85.0887 C5H11N+ 1 85.0886 0.93 + 91.0543 C7H7+ 1 91.0542 1.02 + 103.0543 C8H7+ 1 103.0542 1.18 + 105.07 C8H9+ 1 105.0699 1.01 + 115.0543 C9H7+ 1 115.0542 1.06 + 117.07 C9H9+ 1 117.0699 0.85 + 128.062 C10H8+ 1 128.0621 -0.44 + 129.07 C10H9+ 1 129.0699 1.1 + 131.0855 C10H11+ 1 131.0855 -0.08 + 141.0701 C11H9+ 1 141.0699 1.3 + 142.0777 C11H10+ 1 142.0777 -0.22 + 153.07 C12H9+ 1 153.0699 1.04 + 154.0782 C12H10+ 1 154.0777 3 + 155.0857 C12H11+ 1 155.0855 1.1 + 165.0701 C13H9+ 1 165.0699 1.58 + 167.0854 C13H11+ 1 167.0855 -0.62 + 178.0779 C14H10+ 1 178.0777 1.32 + 179.0858 C14H11+ 1 179.0855 1.48 + 189.0693 C15H9+ 1 189.0699 -2.84 + 190.078 C15H10+ 1 190.0777 1.6 + 191.0858 C15H11+ 1 191.0855 1.2 + 192.0936 C15H12+ 1 192.0934 1.43 + 193.1014 C15H13+ 1 193.1012 1.12 + 202.0782 C16H10+ 1 202.0777 2.63 + 203.0858 C16H11+ 1 203.0855 1.2 + 204.0936 C16H12+ 1 204.0934 1.13 + 205.1014 C16H13+ 1 205.1012 1.28 + 207.1169 C16H15+ 1 207.1168 0.25 + 215.0854 C17H11+ 1 215.0855 -0.49 + 216.0935 C17H12+ 1 216.0934 0.86 + 217.1014 C17H13+ 1 217.1012 1.15 + 218.1092 C17H14+ 1 218.109 0.94 + 231.1171 C18H15+ 1 231.1168 1.29 + 233.1327 C18H17+ 1 233.1325 1.03 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 55.054 6625.3 7 + 58.065 48774.7 58 + 70.065 33996.4 40 + 72.0809 4545.5 5 + 77.0386 5127.8 6 + 79.0542 15741.3 18 + 84.0808 272737.6 326 + 85.0887 48861.2 58 + 91.0543 835099.6 999 + 103.0543 35310.1 42 + 105.07 757313.1 905 + 115.0543 89414.2 106 + 117.07 654767.4 783 + 128.062 11119.3 13 + 129.07 216425.9 258 + 131.0855 5601.9 6 + 141.0701 60554.1 72 + 142.0777 13429.5 16 + 153.07 27429 32 + 154.0782 13156.5 15 + 155.0857 229970.6 275 + 165.0701 13437 16 + 167.0854 5315.7 6 + 178.0779 173598.5 207 + 179.0858 197753.8 236 + 189.0693 5143 6 + 190.078 37541.6 44 + 191.0858 504273.8 603 + 192.0936 86047.5 102 + 193.1014 87801 105 + 202.0782 9920.2 11 + 203.0858 225138.3 269 + 204.0936 172344.6 206 + 205.1014 270326.3 323 + 207.1169 11637.9 13 + 215.0854 4010.2 4 + 216.0935 16258.6 19 + 217.1014 77907.2 93 + 218.1092 343195.2 410 + 231.1171 17928.5 21 + 233.1327 71658.1 85 +// diff --git a/UFZ/MSBNK-UFZ-WANA0527237762PH.txt b/UFZ/MSBNK-UFZ-WANA0527237762PH.txt new file mode 100644 index 00000000000..ea0a4d27db7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0527237762PH.txt @@ -0,0 +1,122 @@ +ACCESSION: MSBNK-UFZ-WANA0527237762PH +RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amitriptyline +CH$NAME: N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23N +CH$EXACT_MASS: 277.183049736 +CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 +CH$LINK: CAS 50-48-6 +CH$LINK: CHEBI 2666 +CH$LINK: KEGG D07448 +CH$LINK: PUBCHEM CID:2160 +CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2075 +CH$LINK: COMPTOX DTXSID7022594 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.815 min +MS$FOCUSED_ION: BASE_PEAK 278.1915 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17605484 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05mo-3930000000-3d0aff7bae555c454f6b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -1.67 + 58.065 C3H8N+ 1 58.0651 -2.08 + 70.0651 C4H8N+ 1 70.0651 -0.43 + 72.0808 C4H10N+ 1 72.0808 -0.33 + 77.0386 C6H5+ 1 77.0386 0.28 + 79.0543 C6H7+ 1 79.0542 0.8 + 84.0809 C5H10N+ 1 84.0808 1.48 + 85.0887 C5H11N+ 1 85.0886 1.02 + 91.0544 C7H7+ 1 91.0542 1.61 + 103.0544 C8H7+ 1 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int. rel.int. + 55.0541 4320.4 7 + 58.065 35584.2 61 + 70.0651 29732.5 51 + 72.0808 4006.7 6 + 77.0386 5448.7 9 + 79.0543 29370.1 50 + 84.0809 164374.1 283 + 85.0887 19725.5 34 + 91.0544 579547 999 + 103.0544 39231.9 67 + 105.07 470826.7 811 + 115.0544 110025.6 189 + 117.07 403454.1 695 + 128.0623 21212.4 36 + 129.0701 152627.7 263 + 141.0701 50807.4 87 + 142.0779 9717.8 16 + 153.0701 32193.1 55 + 154.078 18741.6 32 + 155.0858 108910.8 187 + 165.0702 22122.7 38 + 178.078 169966.3 292 + 179.0858 122650.9 211 + 189.0705 9701.1 16 + 190.0781 52537.1 90 + 191.0859 343738.5 592 + 192.0937 71463.4 123 + 193.1015 42638.8 73 + 202.0781 20421.6 35 + 203.0858 237940.6 410 + 204.0937 125955.1 217 + 205.1015 120548 207 + 215.0857 10217.3 17 + 216.0936 16556.9 28 + 217.1015 114768 197 + 218.1093 155889.5 268 + 231.1176 5784.6 9 + 233.1328 8322.4 14 +// diff --git a/UFZ/MSBNK-UFZ-WANA052725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA052725AF82PH.txt new file mode 100644 index 00000000000..1216a55e609 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA052725AF82PH.txt @@ -0,0 +1,124 @@ +ACCESSION: MSBNK-UFZ-WANA052725AF82PH +RECORD_TITLE: Amitriptyline; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amitriptyline +CH$NAME: N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23N +CH$EXACT_MASS: 277.183049736 +CH$SMILES: CN(C)CCC=C1C2=CC=CC=C2CCC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C20H23N/c1-21(2)15-7-12-20-18-10-5-3-8-16(18)13-14-17-9-4-6-11-19(17)20/h3-6,8-12H,7,13-15H2,1-2H3 +CH$LINK: CAS 50-48-6 +CH$LINK: CHEBI 2666 +CH$LINK: KEGG D07448 +CH$LINK: PUBCHEM CID:2160 +CH$LINK: INCHIKEY KRMDCWKBEZIMAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2075 +CH$LINK: COMPTOX DTXSID7022594 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.815 min +MS$FOCUSED_ION: BASE_PEAK 278.1915 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17605484 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kf-3930000000-a0c3e0bb1bc2473a0a25 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -4.52 + 58.065 C3H8N+ 1 58.0651 -2.01 + 70.0651 C4H8N+ 1 70.0651 -0.21 + 72.0808 C4H10N+ 1 72.0808 0.52 + 77.0386 C6H5+ 1 77.0386 0.88 + 79.0543 C6H7+ 1 79.0542 0.8 + 84.0809 C5H10N+ 1 84.0808 1.39 + 85.0887 C5H11N+ 1 85.0886 1.29 + 91.0544 C7H7+ 1 91.0542 1.61 + 103.0544 C8H7+ 1 103.0542 1.7 + 105.0701 C8H9+ 1 105.0699 1.66 + 115.0544 C9H7+ 1 115.0542 1.65 + 117.07 C9H9+ 1 117.0699 1.43 + 128.0623 C10H8+ 1 128.0621 1.58 + 129.0701 C10H9+ 1 129.0699 1.69 + 131.0857 C10H11+ 1 131.0855 1.08 + 141.0701 C11H9+ 1 141.0699 1.85 + 142.0777 C11H10+ 1 142.0777 0.32 + 153.0701 C12H9+ 1 153.0699 1.53 + 154.078 C12H10+ 1 154.0777 2.01 + 155.0858 C12H11+ 1 155.0855 1.69 + 165.0702 C13H9+ 1 165.0699 2.23 + 167.0857 C13H11+ 1 167.0855 1.3 + 178.078 C14H10+ 1 178.0777 1.92 + 179.0859 C14H11+ 1 179.0855 1.82 + 189.0703 C15H9+ 1 189.0699 2.41 + 190.0781 C15H10+ 1 190.0777 2.16 + 191.0859 C15H11+ 1 191.0855 1.83 + 192.0938 C15H12+ 1 192.0934 2.39 + 193.1014 C15H13+ 1 193.1012 1.12 + 202.0781 C16H10+ 1 202.0777 1.95 + 203.0859 C16H11+ 1 203.0855 1.65 + 204.0938 C16H12+ 1 204.0934 2.17 + 205.1016 C16H13+ 1 205.1012 2.17 + 215.0859 C17H11+ 1 215.0855 1.92 + 216.094 C17H12+ 1 216.0934 3.12 + 217.1016 C17H13+ 1 217.1012 1.78 + 218.1095 C17H14+ 1 218.109 2.06 + 231.1174 C18H15+ 1 231.1168 2.55 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 55.054 1844.4 5 + 58.065 22474.9 62 + 70.0651 27016.5 74 + 72.0808 1626.1 4 + 77.0386 11584 32 + 79.0543 30283.4 83 + 84.0809 102399.6 283 + 85.0887 9325.2 25 + 91.0544 361292.3 999 + 103.0544 36648.6 101 + 105.0701 235457.9 651 + 115.0544 116142.6 321 + 117.07 219595.4 607 + 128.0623 34438.3 95 + 129.0701 100531.2 277 + 131.0857 2867.1 7 + 141.0701 36968.5 102 + 142.0777 4975.4 13 + 153.0701 24272.7 67 + 154.078 12556.8 34 + 155.0858 42274.2 116 + 165.0702 25356.1 70 + 167.0857 2279 6 + 178.078 154561.4 427 + 179.0859 63873.3 176 + 189.0703 23038.7 63 + 190.0781 56478.9 156 + 191.0859 210904.6 583 + 192.0938 38218.6 105 + 193.1014 12531 34 + 202.0781 38611.4 106 + 203.0859 194523.1 537 + 204.0938 73404.3 202 + 205.1016 40716.9 112 + 215.0859 13899.7 38 + 216.094 12233.3 33 + 217.1016 102733.5 284 + 218.1095 50373.4 139 + 231.1174 2529.3 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA053603B085PM.txt b/UFZ/MSBNK-UFZ-WANA053603B085PM.txt new file mode 100644 index 00000000000..7e00d595eeb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA053603B085PM.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA053603B085PM +RECORD_TITLE: Bisoprolol; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bisoprolol +CH$NAME: 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H31NO4 +CH$EXACT_MASS: 325.225308472 +CH$SMILES: CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1 +CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 +CH$LINK: CAS 66722-44-9 +CH$LINK: CHEBI 3127 +CH$LINK: KEGG C06852 +CH$LINK: PUBCHEM CID:2405 +CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2312 +CH$LINK: COMPTOX DTXSID6022682 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.715 min +MS$FOCUSED_ION: BASE_PEAK 325.1725 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.2248 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24915022 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-7e0d1aab2d4009d6dfde +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 263.1069 C18H15O2+ 1 263.1067 0.99 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 263.1069 4442.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA053605070APM.txt b/UFZ/MSBNK-UFZ-WANA053605070APM.txt new file mode 100644 index 00000000000..fcb36eadc87 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA053605070APM.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA053605070APM +RECORD_TITLE: Bisoprolol; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bisoprolol +CH$NAME: 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H31NO4 +CH$EXACT_MASS: 325.225308472 +CH$SMILES: CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1 +CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 +CH$LINK: CAS 66722-44-9 +CH$LINK: CHEBI 3127 +CH$LINK: KEGG C06852 +CH$LINK: PUBCHEM CID:2405 +CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2312 +CH$LINK: COMPTOX DTXSID6022682 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.715 min +MS$FOCUSED_ION: BASE_PEAK 325.1725 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.2248 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24915022 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0920000000-1c212f397ce36e37ed5f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.0494 C8H6N+ 1 116.0495 -0.34 + 144.0445 C9H6NO+ 1 144.0444 0.95 + 156.0809 C11H10N+ 1 156.0808 0.94 + 166.0652 C12H8N+ 1 166.0651 0.36 + 184.076 C12H10NO+ 1 184.0757 1.47 + 238.0654 C18H8N+ 1 238.0651 1.32 + 242.0972 C18H12N+ 1 242.0964 3.3 + 263.1062 C18H15O2+ 1 263.1067 -1.68 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 116.0494 21197.2 999 + 144.0445 1670.5 78 + 156.0809 6966.8 328 + 166.0652 12219.3 575 + 184.076 2997 141 + 238.0654 3221.5 151 + 242.0972 2484.5 117 + 263.1062 5329.9 251 +// diff --git a/UFZ/MSBNK-UFZ-WANA0536213166PH.txt b/UFZ/MSBNK-UFZ-WANA0536213166PH.txt new file mode 100644 index 00000000000..1ea5f1f319b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0536213166PH.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-UFZ-WANA0536213166PH +RECORD_TITLE: Bisoprolol; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bisoprolol +CH$NAME: 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H31NO4 +CH$EXACT_MASS: 325.225308472 +CH$SMILES: CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1 +CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 +CH$LINK: CAS 66722-44-9 +CH$LINK: CHEBI 3127 +CH$LINK: KEGG C06852 +CH$LINK: PUBCHEM CID:2405 +CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2312 +CH$LINK: COMPTOX DTXSID6022682 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.161 min +MS$FOCUSED_ION: BASE_PEAK 326.2338 +MS$FOCUSED_ION: PRECURSOR_M/Z 326.2326 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 91633336 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05fr-9500000000-2093c61094fef00e8465 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.8 + 58.0649 C3H8N+ 1 58.0651 -3.39 + 72.0807 C4H10N+ 1 72.0808 -0.65 + 73.0284 C3H5O2+ 1 73.0284 0.43 + 74.06 C3H8NO+ 1 74.06 -0.65 + 75.0441 C3H7O2+ 1 75.0441 -0.02 + 79.0542 C6H7+ 1 79.0542 0.03 + 84.0808 C5H10N+ 1 84.0808 -0.24 + 89.0386 C7H5+ 1 89.0386 0.55 + 91.0543 C7H7+ 1 91.0542 0.86 + 98.0965 C6H12N+ 1 98.0964 0.53 + 100.1121 C6H14N+ 1 100.1121 -0.1 + 105.0699 C8H9+ 1 105.0699 0.5 + 107.0492 C7H7O+ 1 107.0491 0.5 + 116.1071 C6H14NO+ 1 116.107 0.58 + 117.0701 C9H9+ 1 117.0699 1.63 + 119.0492 C8H7O+ 1 119.0491 0.7 + 119.0856 C9H11+ 1 119.0855 0.7 + 121.0648 C8H9O+ 1 121.0648 0.31 + 133.0649 C9H9O+ 1 133.0648 0.91 + 134.0603 C8H8NO+ 1 134.06 1.96 + 137.0597 C8H9O2+ 1 137.0597 0.17 + 145.0649 C10H9O+ 1 145.0648 0.68 + 147.0806 C10H11O+ 1 147.0804 0.77 + 162.0914 C10H12NO+ 1 162.0913 0.17 + 163.0752 C10H11O2+ 1 163.0754 -0.82 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 56.0493 2751258 483 + 58.0649 258146.2 45 + 72.0807 2328078 409 + 73.0284 52706.5 9 + 74.06 5683993.5 999 + 75.0441 71627 12 + 79.0542 169139.8 29 + 84.0808 155564 27 + 89.0386 1007031.6 176 + 91.0543 681846.8 119 + 98.0965 1157208.2 203 + 100.1121 242411.4 42 + 105.0699 516188.5 90 + 107.0492 2250834.5 395 + 116.1071 2358275.8 414 + 117.0701 131981.4 23 + 119.0492 808459.4 142 + 119.0856 64532.6 11 + 121.0648 471177.8 82 + 133.0649 1502955.2 264 + 134.0603 48952.3 8 + 137.0597 236496.4 41 + 145.0649 334961.9 58 + 147.0806 338039.1 59 + 162.0914 104619.4 18 + 163.0752 65894.9 11 +// diff --git a/UFZ/MSBNK-UFZ-WANA0536237762PH.txt b/UFZ/MSBNK-UFZ-WANA0536237762PH.txt new file mode 100644 index 00000000000..b4052b55814 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0536237762PH.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-UFZ-WANA0536237762PH +RECORD_TITLE: Bisoprolol; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bisoprolol +CH$NAME: 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H31NO4 +CH$EXACT_MASS: 325.225308472 +CH$SMILES: CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1 +CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 +CH$LINK: CAS 66722-44-9 +CH$LINK: CHEBI 3127 +CH$LINK: KEGG C06852 +CH$LINK: PUBCHEM CID:2405 +CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2312 +CH$LINK: COMPTOX DTXSID6022682 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.161 min +MS$FOCUSED_ION: BASE_PEAK 326.2338 +MS$FOCUSED_ION: PRECURSOR_M/Z 326.2326 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 91633336 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0ab9-9400000000-cf5a4ed9e5e06b9cd3ed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.86 + 58.0649 C3H8N+ 1 58.0651 -3.52 + 72.0807 C4H10N+ 1 72.0808 -0.96 + 73.0282 C3H5O2+ 1 73.0284 -3.33 + 74.06 C3H8NO+ 1 74.06 -0.75 + 75.0441 C3H7O2+ 1 75.0441 0.29 + 79.0542 C6H7+ 1 79.0542 -0.07 + 84.0808 C5H10N+ 1 84.0808 0.21 + 89.0386 C7H5+ 1 89.0386 0.38 + 91.0543 C7H7+ 1 91.0542 0.52 + 98.0965 C6H12N+ 1 98.0964 0.61 + 100.1122 C6H14N+ 1 100.1121 1.27 + 105.0699 C8H9+ 1 105.0699 0.07 + 107.0492 C7H7O+ 1 107.0491 0.42 + 116.107 C6H14NO+ 1 116.107 0.38 + 117.0701 C9H9+ 1 117.0699 2.28 + 119.0492 C8H7O+ 1 119.0491 0.38 + 119.0856 C9H11+ 1 119.0855 0.89 + 121.0649 C8H9O+ 1 121.0648 0.69 + 133.0649 C9H9O+ 1 133.0648 0.68 + 134.0599 C8H8NO+ 1 134.06 -0.77 + 137.06 C8H9O2+ 1 137.0597 1.96 + 145.0649 C10H9O+ 1 145.0648 0.89 + 147.0805 C10H11O+ 1 147.0804 0.46 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 56.0493 2371727 665 + 58.0649 210310.3 59 + 72.0807 1296225.5 363 + 73.0282 60927 17 + 74.06 3558354 999 + 75.0441 44769 12 + 79.0542 247423 69 + 84.0808 136914.7 38 + 89.0386 1384714.6 388 + 91.0543 860266.1 241 + 98.0965 383764.2 107 + 100.1122 205281.2 57 + 105.0699 549659.6 154 + 107.0492 2053342.6 576 + 116.107 751102.6 210 + 117.0701 105843.5 29 + 119.0492 417407.5 117 + 119.0856 34328.2 9 + 121.0649 311141.9 87 + 133.0649 742316.1 208 + 134.0599 37304.2 10 + 137.06 103787.3 29 + 145.0649 222581.5 62 + 147.0805 106950.7 30 +// diff --git a/UFZ/MSBNK-UFZ-WANA053625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA053625AF82PH.txt new file mode 100644 index 00000000000..1cd5f7245f2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA053625AF82PH.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-UFZ-WANA053625AF82PH +RECORD_TITLE: Bisoprolol; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bisoprolol +CH$NAME: 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H31NO4 +CH$EXACT_MASS: 325.225308472 +CH$SMILES: CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1 +CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 +CH$LINK: CAS 66722-44-9 +CH$LINK: CHEBI 3127 +CH$LINK: KEGG C06852 +CH$LINK: PUBCHEM CID:2405 +CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2312 +CH$LINK: COMPTOX DTXSID6022682 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.161 min +MS$FOCUSED_ION: BASE_PEAK 326.2338 +MS$FOCUSED_ION: PRECURSOR_M/Z 326.2326 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 91633336 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0ab9-9400000000-4a206bf873131cac2fe4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.14 + 58.0649 C3H8N+ 1 58.0651 -3.65 + 72.0807 C4H10N+ 1 72.0808 -1.18 + 73.0286 C3H5O2+ 1 73.0284 2 + 74.06 C3H8NO+ 1 74.06 -0.95 + 79.0542 C6H7+ 1 79.0542 -0.36 + 84.0809 C5H10N+ 1 84.0808 0.94 + 89.0386 C7H5+ 1 89.0386 0.29 + 91.0543 C7H7+ 1 91.0542 0.35 + 98.0964 C6H12N+ 1 98.0964 -0.25 + 100.112 C6H14N+ 1 100.1121 -0.48 + 105.0699 C8H9+ 1 105.0699 0.57 + 107.0492 C7H7O+ 1 107.0491 0.14 + 116.107 C6H14NO+ 1 116.107 -0.34 + 117.0697 C9H9+ 1 117.0699 -1.7 + 119.0491 C8H7O+ 1 119.0491 -0.32 + 119.086 C9H11+ 1 119.0855 3.9 + 121.0648 C8H9O+ 1 121.0648 0.38 + 133.0648 C9H9O+ 1 133.0648 -0.12 + 145.0644 C10H9O+ 1 145.0648 -2.58 + 147.0808 C10H11O+ 1 147.0804 2.33 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 56.0492 1658873.1 769 + 58.0649 165773.2 76 + 72.0807 650661.6 301 + 73.0286 32166.2 14 + 74.06 2152640.5 999 + 79.0542 262641 121 + 84.0809 96363.5 44 + 89.0386 1476397 685 + 91.0543 776673.9 360 + 98.0964 106473.2 49 + 100.112 100535.1 46 + 105.0699 370864.2 172 + 107.0492 1782792.2 827 + 116.107 227691.7 105 + 117.0697 50880.1 23 + 119.0491 181973.7 84 + 119.086 40671.1 18 + 121.0648 168648.2 78 + 133.0648 308736.3 143 + 145.0644 75272.6 34 + 147.0808 30324.9 14 +// diff --git a/UFZ/MSBNK-UFZ-WANA055701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA055701AD6CPH.txt new file mode 100644 index 00000000000..facab739a7b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA055701AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA055701AD6CPH +RECORD_TITLE: Duloxetine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Duloxetine +CH$NAME: N-Methyl-gamma-(1-naphthalenyloxy)-2-thiophenepropanamine +CH$NAME: N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H19NOS +CH$EXACT_MASS: 297.118735228 +CH$SMILES: CNCCC(OC1=C2C=CC=CC2=CC=C1)C1=CC=CS1 +CH$IUPAC: InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3 +CH$LINK: CAS 116539-60-7 +CH$LINK: CHEBI 36796 +CH$LINK: PUBCHEM CID:122252 +CH$LINK: INCHIKEY ZEUITGRIYCTCEM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 109024 +CH$LINK: COMPTOX DTXSID40861238 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.815 min +MS$FOCUSED_ION: BASE_PEAK 293.1063 +MS$FOCUSED_ION: PRECURSOR_M/Z 298.126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10519337 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0090000000-6799431404bb5fbe36d4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 154.0687 C8H12NS+ 1 154.0685 1.29 + 298.1264 C18H20NOS+ 1 298.126 1.43 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 154.0687 1006.2 10 + 298.1264 91531.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA055703B085PH.txt b/UFZ/MSBNK-UFZ-WANA055703B085PH.txt new file mode 100644 index 00000000000..71732ffa286 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA055703B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA055703B085PH +RECORD_TITLE: Duloxetine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Duloxetine +CH$NAME: N-Methyl-gamma-(1-naphthalenyloxy)-2-thiophenepropanamine +CH$NAME: N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H19NOS +CH$EXACT_MASS: 297.118735228 +CH$SMILES: CNCCC(OC1=C2C=CC=CC2=CC=C1)C1=CC=CS1 +CH$IUPAC: InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3 +CH$LINK: CAS 116539-60-7 +CH$LINK: CHEBI 36796 +CH$LINK: PUBCHEM CID:122252 +CH$LINK: INCHIKEY ZEUITGRIYCTCEM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 109024 +CH$LINK: COMPTOX DTXSID40861238 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.815 min +MS$FOCUSED_ION: BASE_PEAK 293.1063 +MS$FOCUSED_ION: PRECURSOR_M/Z 298.126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10519337 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0090000000-d061bac6d56dcb22abb0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 298.1269 C18H20NOS+ 1 298.126 2.87 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 298.1269 27565.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA055705070APH.txt b/UFZ/MSBNK-UFZ-WANA055705070APH.txt new file mode 100644 index 00000000000..8405392bbe9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA055705070APH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA055705070APH +RECORD_TITLE: Duloxetine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Duloxetine +CH$NAME: N-Methyl-gamma-(1-naphthalenyloxy)-2-thiophenepropanamine +CH$NAME: N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H19NOS +CH$EXACT_MASS: 297.118735228 +CH$SMILES: CNCCC(OC1=C2C=CC=CC2=CC=C1)C1=CC=CS1 +CH$IUPAC: InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3 +CH$LINK: CAS 116539-60-7 +CH$LINK: CHEBI 36796 +CH$LINK: PUBCHEM CID:122252 +CH$LINK: INCHIKEY ZEUITGRIYCTCEM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 109024 +CH$LINK: COMPTOX DTXSID40861238 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.815 min +MS$FOCUSED_ION: BASE_PEAK 293.1063 +MS$FOCUSED_ION: PRECURSOR_M/Z 298.126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10519337 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00ls-0590000000-0a22cd79b7c63a14a368 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 183.0813 C13H11O+ 1 183.0804 4.83 + 267.0827 C17H15OS+ 1 267.0838 -4.27 + 298.1269 C18H20NOS+ 1 298.126 2.97 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 183.0813 3828.6 999 + 267.0827 2455 640 + 298.1269 3571.8 932 +// diff --git a/UFZ/MSBNK-UFZ-WANA055801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA055801AD6CPH.txt new file mode 100644 index 00000000000..79dcb3825a5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA055801AD6CPH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA055801AD6CPH +RECORD_TITLE: EDDP; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: EDDP +CH$NAME: 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine +CH$NAME: (2Z)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23N +CH$EXACT_MASS: 277.183049736 +CH$SMILES: C\C=C1/N(C)C(C)CC1(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4- +CH$LINK: CAS 30223-73-5 +CH$LINK: PUBCHEM CID:5378015 +CH$LINK: INCHIKEY AJRJPORIQGYFMT-PVOVUMCXSA-N +CH$LINK: CHEMSPIDER 4526936 +CH$LINK: COMPTOX DTXSID10880951 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.755 min +MS$FOCUSED_ION: BASE_PEAK 278.1913 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33159606 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0090000000-a280426bb4f30eca356f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 278.1904 C20H24N+ 1 278.1903 0.3 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 278.1904 4358034 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA055803B085PH.txt b/UFZ/MSBNK-UFZ-WANA055803B085PH.txt new file mode 100644 index 00000000000..0026413b882 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA055803B085PH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA055803B085PH +RECORD_TITLE: EDDP; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: EDDP +CH$NAME: 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine +CH$NAME: (2Z)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23N +CH$EXACT_MASS: 277.183049736 +CH$SMILES: C\C=C1/N(C)C(C)CC1(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4- +CH$LINK: CAS 30223-73-5 +CH$LINK: PUBCHEM CID:5378015 +CH$LINK: INCHIKEY AJRJPORIQGYFMT-PVOVUMCXSA-N +CH$LINK: CHEMSPIDER 4526936 +CH$LINK: COMPTOX DTXSID10880951 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.755 min +MS$FOCUSED_ION: BASE_PEAK 278.1913 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33159606 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0090000000-46bf64528ba8f45a4a80 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 278.1906 C20H24N+ 1 278.1903 0.85 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 278.1906 3698610 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA055805070APH.txt b/UFZ/MSBNK-UFZ-WANA055805070APH.txt new file mode 100644 index 00000000000..5570b866085 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA055805070APH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA055805070APH +RECORD_TITLE: EDDP; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: EDDP +CH$NAME: 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine +CH$NAME: (2Z)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23N +CH$EXACT_MASS: 277.183049736 +CH$SMILES: C\C=C1/N(C)C(C)CC1(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4- +CH$LINK: CAS 30223-73-5 +CH$LINK: PUBCHEM CID:5378015 +CH$LINK: INCHIKEY AJRJPORIQGYFMT-PVOVUMCXSA-N +CH$LINK: CHEMSPIDER 4526936 +CH$LINK: COMPTOX DTXSID10880951 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.755 min +MS$FOCUSED_ION: BASE_PEAK 278.1913 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33159606 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0090000000-4040427cf9f04ff80e12 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 249.1504 C18H19N+ 1 249.1512 -3.21 + 278.1907 C20H24N+ 1 278.1903 1.4 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 249.1504 9405.9 3 + 278.1907 2416150.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0558213166PH.txt b/UFZ/MSBNK-UFZ-WANA0558213166PH.txt new file mode 100644 index 00000000000..53c02bd218a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0558213166PH.txt @@ -0,0 +1,125 @@ +ACCESSION: MSBNK-UFZ-WANA0558213166PH +RECORD_TITLE: EDDP; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: EDDP +CH$NAME: 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine +CH$NAME: (2Z)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23N +CH$EXACT_MASS: 277.183049736 +CH$SMILES: C\C=C1/N(C)C(C)CC1(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4- +CH$LINK: CAS 30223-73-5 +CH$LINK: PUBCHEM CID:5378015 +CH$LINK: INCHIKEY AJRJPORIQGYFMT-PVOVUMCXSA-N +CH$LINK: CHEMSPIDER 4526936 +CH$LINK: COMPTOX DTXSID10880951 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.735 min +MS$FOCUSED_ION: BASE_PEAK 278.1914 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 49019252 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0290000000-5b44deb0b7bfc45d4089 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0649 C3H8N+ 1 58.0651 -3.85 + 70.0651 C4H8N+ 1 70.0651 -0.54 + 91.0543 C7H7+ 1 91.0542 0.77 + 98.0966 C6H12N+ 1 98.0964 1.93 + 105.07 C8H9+ 1 105.0699 1.01 + 117.0699 C9H9+ 1 117.0699 -0.07 + 118.0652 C8H8N+ 1 118.0651 0.6 + 124.1121 C8H14N+ 1 124.1121 -0.18 + 129.0699 C10H9+ 1 129.0699 0.03 + 143.0856 C11H11+ 1 143.0855 0.21 + 144.0809 C10H10N+ 1 144.0808 0.75 + 146.0967 C10H12N+ 1 146.0964 1.78 + 157.0892 C11H11N+ 1 157.0886 3.71 + 158.0966 C11H12N+ 1 158.0964 0.79 + 167.0855 C13H11+ 1 167.0855 -0.35 + 170.0966 C12H12N+ 1 170.0964 0.76 + 171.1044 C12H13N+ 1 171.1043 1.12 + 172.1122 C12H14N+ 1 172.1121 0.85 + 185.1206 C13H15N+ 1 185.1199 3.87 + 186.1279 C13H16N+ 1 186.1277 0.98 + 192.0938 C15H12+ 1 192.0934 2.39 + 193.1012 C15H13+ 1 193.1012 0.17 + 200.1435 C14H18N+ 1 200.1434 0.75 + 201.1513 C14H19N+ 1 201.1512 0.68 + 206.0965 C15H12N+ 1 206.0964 0.48 + 207.1044 C15H13N+ 1 207.1043 0.78 + 208.112 C15H14N+ 1 208.1121 -0.46 + 219.1046 C16H13N+ 1 219.1043 1.65 + 220.1122 C16H14N+ 1 220.1121 0.47 + 221.1198 C16H15N+ 1 221.1199 -0.35 + 233.1209 C17H15N+ 1 233.1199 4.19 + 234.1279 C17H16N+ 1 234.1277 0.72 + 235.1356 C17H17N+ 1 235.1356 0.01 + 236.1433 C17H18N+ 1 236.1434 -0.31 + 237.1508 C17H19N+ 1 237.1512 -1.52 + 248.1436 C18H18N+ 1 248.1434 0.8 + 249.1513 C18H19N+ 1 249.1512 0.55 + 250.1596 C18H20N+ 1 250.159 2.26 + 262.159 C19H20N+ 1 262.159 -0.25 + 278.1905 C20H24N+ 1 278.1903 0.7 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 58.0649 73329.1 6 + 70.0651 93303.1 8 + 91.0543 171739.8 14 + 98.0966 69905 6 + 105.07 119827.4 10 + 117.0699 33603.3 2 + 118.0652 78535.3 6 + 124.1121 28815.7 2 + 129.0699 113051.1 9 + 143.0856 30232.8 2 + 144.0809 28653.5 2 + 146.0967 17839.2 1 + 157.0892 46635.8 4 + 158.0966 166959.4 14 + 167.0855 29097.5 2 + 170.0966 45003.1 3 + 171.1044 248823.2 21 + 172.1122 390236.7 33 + 185.1206 35310.8 3 + 186.1279 3291497.8 285 + 192.0938 30021.7 2 + 193.1012 23157 2 + 200.1435 637973.6 55 + 201.1513 777480.1 67 + 206.0965 55741.2 4 + 207.1044 410865.7 35 + 208.112 75521.7 6 + 219.1046 201524.8 17 + 220.1122 92348.8 8 + 221.1198 40498.7 3 + 233.1209 71262.1 6 + 234.1279 11509761 999 + 235.1356 50692.9 4 + 236.1433 50555.9 4 + 237.1508 20907.2 1 + 248.1436 656291.6 56 + 249.1513 2460340.5 213 + 250.1596 30863.8 2 + 262.159 67487.4 5 + 278.1905 1610544.1 139 +// diff --git a/UFZ/MSBNK-UFZ-WANA0558237762PH.txt b/UFZ/MSBNK-UFZ-WANA0558237762PH.txt new file mode 100644 index 00000000000..f6ab942fe82 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0558237762PH.txt @@ -0,0 +1,153 @@ +ACCESSION: MSBNK-UFZ-WANA0558237762PH +RECORD_TITLE: EDDP; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: EDDP +CH$NAME: 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine +CH$NAME: (2Z)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23N +CH$EXACT_MASS: 277.183049736 +CH$SMILES: C\C=C1/N(C)C(C)CC1(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4- +CH$LINK: CAS 30223-73-5 +CH$LINK: PUBCHEM CID:5378015 +CH$LINK: INCHIKEY AJRJPORIQGYFMT-PVOVUMCXSA-N +CH$LINK: CHEMSPIDER 4526936 +CH$LINK: COMPTOX DTXSID10880951 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.735 min +MS$FOCUSED_ION: BASE_PEAK 278.1914 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 49019252 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0490000000-578852d11ab8ffa142be +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0649 C3H8N+ 1 58.0651 -3.19 + 70.065 C4H8N+ 1 70.0651 -1.63 + 91.0543 C7H7+ 1 91.0542 0.69 + 98.0966 C6H12N+ 1 98.0964 1.31 + 103.0542 C8H7+ 1 103.0542 -0.67 + 105.0699 C8H9+ 1 105.0699 0.65 + 115.0543 C9H7+ 1 115.0542 1.06 + 117.07 C9H9+ 1 117.0699 1.17 + 118.0652 C8H8N+ 1 118.0651 0.41 + 124.1122 C8H14N+ 1 124.1121 1.36 + 128.0621 C10H8+ 1 128.0621 0.51 + 129.07 C10H9+ 1 129.0699 0.74 + 130.0655 C9H8N+ 1 130.0651 2.52 + 131.0854 C10H11+ 1 131.0855 -0.78 + 132.0805 C9H10N+ 1 132.0808 -2.13 + 143.0853 C11H11+ 1 143.0855 -1.5 + 144.081 C10H10N+ 1 144.0808 1.38 + 156.0809 C11H10N+ 1 156.0808 0.72 + 157.0887 C11H11N+ 1 157.0886 0.8 + 158.0966 C11H12N+ 1 158.0964 1.18 + 165.0697 C13H9+ 1 165.0699 -0.83 + 167.0858 C13H11+ 1 167.0855 1.75 + 170.0966 C12H12N+ 1 170.0964 1.03 + 171.1044 C12H13N+ 1 171.1043 1.12 + 172.1123 C12H14N+ 1 172.1121 1.12 + 178.0779 C14H10+ 1 178.0777 1.15 + 179.0858 C14H11+ 1 179.0855 1.74 + 185.1205 C13H15N+ 1 185.1199 3.21 + 186.128 C13H16N+ 1 186.1277 1.23 + 191.0857 C15H11+ 1 191.0855 0.8 + 192.0937 C15H12+ 1 192.0934 1.75 + 193.0887 C14H11N+ 1 193.0886 0.58 + 193.1012 C15H13+ 1 193.1012 0.17 + 200.1436 C14H18N+ 1 200.1434 1.06 + 201.1514 C14H19N+ 1 201.1512 0.99 + 203.0852 C16H11+ 1 203.0855 -1.43 + 204.0941 C16H12+ 1 204.0934 3.82 + 205.1013 C16H13+ 1 205.1012 0.38 + 206.0967 C15H12N+ 1 206.0964 1.15 + 207.1044 C15H13N+ 1 207.1043 0.93 + 208.1124 C15H14N+ 1 208.1121 1.74 + 217.101 C17H13+ 1 217.1012 -0.68 + 218.0968 C16H12N+ 1 218.0964 1.58 + 219.1045 C16H13N+ 1 219.1043 1.16 + 220.1131 C16H14N+ 1 220.1121 4.84 + 221.1205 C16H15N+ 1 221.1199 2.69 + 232.1123 C17H14N+ 1 232.1121 1.18 + 233.1203 C17H15N+ 1 233.1199 1.64 + 234.128 C17H16N+ 1 234.1277 0.98 + 236.143 C17H18N+ 1 236.1434 -1.66 + 248.1436 C18H18N+ 1 248.1434 0.92 + 249.1515 C18H19N+ 1 249.1512 1.23 + 262.1593 C19H20N+ 1 262.159 0.91 + 278.1906 C20H24N+ 1 278.1903 1.13 +PK$NUM_PEAK: 54 +PK$PEAK: m/z int. rel.int. + 58.0649 51577.9 8 + 70.065 45287.1 7 + 91.0543 150542.7 25 + 98.0966 30600 5 + 103.0542 36907 6 + 105.0699 85670.5 14 + 115.0543 58477.9 9 + 117.07 21323.8 3 + 118.0652 61746.3 10 + 124.1122 24516.3 4 + 128.0621 22930.5 3 + 129.07 80684.2 13 + 130.0655 6566.5 1 + 131.0854 11725 1 + 132.0805 15433.5 2 + 143.0853 19944.1 3 + 144.081 29480.1 5 + 156.0809 34082 5 + 157.0887 134788.5 22 + 158.0966 400966.6 68 + 165.0697 7471.2 1 + 167.0858 20376 3 + 170.0966 66295.6 11 + 171.1044 207736 35 + 172.1123 293127.8 49 + 178.0779 29542.1 5 + 179.0858 9823.9 1 + 185.1205 15755.7 2 + 186.128 2529306.2 429 + 191.0857 25042.7 4 + 192.0937 15808 2 + 193.0887 26015.2 4 + 193.1012 44016.3 7 + 200.1436 260189.6 44 + 201.1514 206724.3 35 + 203.0852 11291.3 1 + 204.0941 10463.8 1 + 205.1013 25336.5 4 + 206.0967 68240.2 11 + 207.1044 275114 46 + 208.1124 28182.3 4 + 217.101 11351.2 1 + 218.0968 38841.5 6 + 219.1045 536017.6 91 + 220.1131 53201.4 9 + 221.1205 25699.2 4 + 232.1123 23343.9 3 + 233.1203 74555 12 + 234.128 5877545 999 + 236.143 10595.1 1 + 248.1436 353328.4 60 + 249.1515 378567.5 64 + 262.1593 54629.2 9 + 278.1906 151315 25 +// diff --git a/UFZ/MSBNK-UFZ-WANA055825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA055825AF82PH.txt new file mode 100644 index 00000000000..9fe161ae719 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA055825AF82PH.txt @@ -0,0 +1,145 @@ +ACCESSION: MSBNK-UFZ-WANA055825AF82PH +RECORD_TITLE: EDDP; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: EDDP +CH$NAME: 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine +CH$NAME: (2Z)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23N +CH$EXACT_MASS: 277.183049736 +CH$SMILES: C\C=C1/N(C)C(C)CC1(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C20H23N/c1-4-19-20(15-16(2)21(19)3,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h4-14,16H,15H2,1-3H3/b19-4- +CH$LINK: CAS 30223-73-5 +CH$LINK: PUBCHEM CID:5378015 +CH$LINK: INCHIKEY AJRJPORIQGYFMT-PVOVUMCXSA-N +CH$LINK: CHEMSPIDER 4526936 +CH$LINK: COMPTOX DTXSID10880951 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.735 min +MS$FOCUSED_ION: BASE_PEAK 278.1914 +MS$FOCUSED_ION: PRECURSOR_M/Z 278.1903 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 49019252 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001r-0790000000-d7cffdb999ecbcf52fa1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.065 C3H8N+ 1 58.0651 -2.8 + 70.065 C4H8N+ 1 70.0651 -1.19 + 91.0543 C7H7+ 1 91.0542 0.94 + 98.0965 C6H12N+ 1 98.0964 0.99 + 103.0543 C8H7+ 1 103.0542 0.81 + 105.07 C8H9+ 1 105.0699 0.94 + 115.0543 C9H7+ 1 115.0542 0.99 + 117.07 C9H9+ 1 117.0699 0.98 + 118.0652 C8H8N+ 1 118.0651 0.73 + 124.1122 C8H14N+ 1 124.1121 1.18 + 128.0622 C10H8+ 1 128.0621 1.22 + 129.07 C10H9+ 1 129.0699 1.22 + 130.0653 C9H8N+ 1 130.0651 1.7 + 131.0857 C10H11+ 1 131.0855 1.2 + 132.0811 C9H10N+ 1 132.0808 2.26 + 143.0862 C11H11+ 1 143.0855 4.68 + 144.0809 C10H10N+ 1 144.0808 1.07 + 146.0965 C10H12N+ 1 146.0964 0.53 + 156.0811 C11H10N+ 1 156.0808 1.79 + 157.0888 C11H11N+ 1 157.0886 1.38 + 158.0966 C11H12N+ 1 158.0964 0.98 + 165.0701 C13H9+ 1 165.0699 1.39 + 167.0854 C13H11+ 1 167.0855 -0.62 + 170.0966 C12H12N+ 1 170.0964 1.21 + 171.1045 C12H13N+ 1 171.1043 1.3 + 172.1123 C12H14N+ 1 172.1121 1.12 + 178.0779 C14H10+ 1 178.0777 1.15 + 179.0856 C14H11+ 1 179.0855 0.2 + 185.1203 C13H15N+ 1 185.1199 2.3 + 186.128 C13H16N+ 1 186.1277 1.48 + 191.0858 C15H11+ 1 191.0855 1.2 + 192.0934 C15H12+ 1 192.0934 0.4 + 193.0888 C14H11N+ 1 193.0886 0.89 + 193.1014 C15H13+ 1 193.1012 0.96 + 200.1436 C14H18N+ 1 200.1434 1.06 + 201.152 C14H19N+ 1 201.1512 4.02 + 203.086 C16H11+ 1 203.0855 2.1 + 204.0936 C16H12+ 1 204.0934 1.13 + 205.1014 C16H13+ 1 205.1012 1.2 + 206.0967 C15H12N+ 1 206.0964 1.22 + 207.1046 C15H13N+ 1 207.1043 1.52 + 217.1016 C17H13+ 1 217.1012 1.92 + 218.0967 C16H12N+ 1 218.0964 1.16 + 219.1046 C16H13N+ 1 219.1043 1.44 + 232.1124 C17H14N+ 1 232.1121 1.24 + 233.1203 C17H15N+ 1 233.1199 1.77 + 234.128 C17H16N+ 1 234.1277 1.05 + 248.1436 C18H18N+ 1 248.1434 0.86 + 262.1593 C19H20N+ 1 262.159 0.91 + 278.191 C20H24N+ 1 278.1903 2.56 +PK$NUM_PEAK: 50 +PK$PEAK: m/z int. rel.int. + 58.065 30326.6 13 + 70.065 28823.8 13 + 91.0543 157935.5 72 + 98.0965 9624.5 4 + 103.0543 49625.5 22 + 105.07 61149.1 28 + 115.0543 90149 41 + 117.07 25324.4 11 + 118.0652 53021 24 + 124.1122 17406 7 + 128.0622 25019.4 11 + 129.07 60717.1 27 + 130.0653 11266.7 5 + 131.0857 8681.8 3 + 132.0811 17426.6 7 + 143.0862 8894.2 4 + 144.0809 29008.2 13 + 146.0965 8411.2 3 + 156.0811 42696.9 19 + 157.0888 248162.4 113 + 158.0966 526585.4 241 + 165.0701 15219.7 6 + 167.0854 15194.8 6 + 170.0966 82272.6 37 + 171.1045 150094.7 68 + 172.1123 146747.5 67 + 178.0779 39292.1 18 + 179.0856 12593.5 5 + 185.1203 9509.5 4 + 186.128 1364530.4 625 + 191.0858 26797 12 + 192.0934 12741.3 5 + 193.0888 23710.5 10 + 193.1014 46038.7 21 + 200.1436 112242.9 51 + 201.152 32072.1 14 + 203.086 14949.9 6 + 204.0936 13809.4 6 + 205.1014 20762.2 9 + 206.0967 63286.5 29 + 207.1046 141616.4 64 + 217.1016 14771.9 6 + 218.0967 82596 37 + 219.1046 695751.3 319 + 232.1124 34849 15 + 233.1203 84313.2 38 + 234.128 2178652.2 999 + 248.1436 131502.3 60 + 262.1593 16255.5 7 + 278.191 11521.8 5 +// diff --git a/UFZ/MSBNK-UFZ-WANA056701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA056701AD6CPH.txt new file mode 100644 index 00000000000..56853cf64d1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA056701AD6CPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA056701AD6CPH +RECORD_TITLE: Fluconazole; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluconazole +CH$NAME: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H12F2N6O +CH$EXACT_MASS: 306.104065444 +CH$SMILES: OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1 +CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +CH$LINK: CAS 19006-80-5 +CH$LINK: CHEBI 46081 +CH$LINK: KEGG D00322 +CH$LINK: PUBCHEM CID:3365 +CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3248 +CH$LINK: COMPTOX DTXSID3020627 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.957 min +MS$FOCUSED_ION: BASE_PEAK 307.1125 +MS$FOCUSED_ION: PRECURSOR_M/Z 307.1113 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32058248 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0009000000-7487622348799201c431 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 220.0682 C11H8F2N3+ 1 220.0681 0.55 + 238.0789 C11H10F2N3O+ 1 238.0786 1.2 + 289.1009 C13H11F2N6+ 1 289.1008 0.46 + 307.1117 C13H13F2N6O+ 1 307.1113 1.02 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 220.0682 27436.8 8 + 238.0789 58363.9 17 + 289.1009 21328.1 6 + 307.1117 3416504 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA056703B085PH.txt b/UFZ/MSBNK-UFZ-WANA056703B085PH.txt new file mode 100644 index 00000000000..3c23a400ec5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA056703B085PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA056703B085PH +RECORD_TITLE: Fluconazole; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluconazole +CH$NAME: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H12F2N6O +CH$EXACT_MASS: 306.104065444 +CH$SMILES: OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1 +CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +CH$LINK: CAS 19006-80-5 +CH$LINK: CHEBI 46081 +CH$LINK: KEGG D00322 +CH$LINK: PUBCHEM CID:3365 +CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3248 +CH$LINK: COMPTOX DTXSID3020627 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.957 min +MS$FOCUSED_ION: BASE_PEAK 307.1125 +MS$FOCUSED_ION: PRECURSOR_M/Z 307.1113 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32058248 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0069000000-c3a378861ea403f02d3e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0398 C2H4N3+ 1 70.04 -2.61 + 169.046 C9H7F2O+ 1 169.0459 0.34 + 220.0683 C11H8F2N3+ 1 220.0681 0.83 + 221.0713 C9H8FN5O+ 1 221.0707 2.59 + 238.0788 C11H10F2N3O+ 1 238.0786 0.56 + 289.1009 C13H11F2N6+ 1 289.1008 0.57 + 307.1115 C13H13F2N6O+ 1 307.1113 0.43 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 70.0398 46282.1 18 + 169.046 31527.3 12 + 220.0683 665017.5 265 + 221.0713 20560.6 8 + 238.0788 976108.6 389 + 289.1009 129513 51 + 307.1115 2502539 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA056705070APH.txt b/UFZ/MSBNK-UFZ-WANA056705070APH.txt new file mode 100644 index 00000000000..f06711c32f9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA056705070APH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA056705070APH +RECORD_TITLE: Fluconazole; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluconazole +CH$NAME: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H12F2N6O +CH$EXACT_MASS: 306.104065444 +CH$SMILES: OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1 +CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +CH$LINK: CAS 19006-80-5 +CH$LINK: CHEBI 46081 +CH$LINK: KEGG D00322 +CH$LINK: PUBCHEM CID:3365 +CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3248 +CH$LINK: COMPTOX DTXSID3020627 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.957 min +MS$FOCUSED_ION: BASE_PEAK 307.1125 +MS$FOCUSED_ION: PRECURSOR_M/Z 307.1113 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32058248 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0079-0091000000-746834728d5471640c1f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0399 C2H4N3+ 1 70.04 -1.52 + 127.0357 C7H5F2+ 2 127.0354 2.24 + 169.0462 C9H7F2O+ 1 169.0459 1.69 + 220.0685 C11H8F2N3+ 2 220.0681 1.8 + 221.0716 C9H8FN5O+ 1 221.0707 3.69 + 238.079 C11H10F2N3O+ 1 238.0786 1.52 + 289.1011 C13H11F2N6+ 1 289.1008 1.09 + 307.1118 C13H13F2N6O+ 1 307.1113 1.42 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 70.0399 201696.5 103 + 127.0357 5645.2 2 + 169.0462 327734.1 167 + 220.0685 1683873.8 861 + 221.0716 33437.5 17 + 238.079 1952255.6 999 + 289.1011 104552.8 53 + 307.1118 571386.7 292 +// diff --git a/UFZ/MSBNK-UFZ-WANA0567213166PH.txt b/UFZ/MSBNK-UFZ-WANA0567213166PH.txt new file mode 100644 index 00000000000..78f80b00911 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0567213166PH.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-UFZ-WANA0567213166PH +RECORD_TITLE: Fluconazole; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluconazole +CH$NAME: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H12F2N6O +CH$EXACT_MASS: 306.104065444 +CH$SMILES: OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1 +CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +CH$LINK: CAS 19006-80-5 +CH$LINK: CHEBI 46081 +CH$LINK: KEGG D00322 +CH$LINK: PUBCHEM CID:3365 +CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3248 +CH$LINK: COMPTOX DTXSID3020627 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.975 min +MS$FOCUSED_ION: BASE_PEAK 307.1122 +MS$FOCUSED_ION: PRECURSOR_M/Z 307.1113 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24094390 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dr-1900000000-aa18cc885280c15dcc01 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0398 C2H4N3+ 1 70.04 -1.87 + 82.04 C3H4N3+ 1 82.04 0.08 + 83.0477 C3H5N3+ 1 83.0478 -0.73 + 84.0557 C3H6N3+ 1 84.0556 0.73 + 91.0543 C7H7+ 2 91.0542 0.35 + 100.0508 C3H6N3O+ 1 100.0505 2.18 + 115.0349 C6H5F2+ 1 115.0354 -3.79 + 119.0492 C8H7O+ 2 119.0491 0.26 + 121.0448 C8H6F+ 2 121.0448 0.1 + 127.0354 C7H5F2+ 1 127.0354 0.26 + 129.0448 C8H5N2+ 2 129.0447 0.31 + 139.0354 C8H5F2+ 1 139.0354 0.23 + 140.0303 C7H4F2N+ 1 140.0306 -2.48 + 141.0147 C7H3F2O+ 1 141.0146 0.39 + 141.051 C8H7F2+ 1 141.051 0 + 146.0404 C9H5FN+ 2 146.0401 2.24 + 147.0353 C8H4FN2+ 2 147.0353 -0.14 + 149.0397 C9H6FO+ 2 149.0397 0.18 + 151.0354 C9H5F2+ 1 151.0354 0.15 + 153.0384 C8H5F2N+ 1 153.0385 -0.25 + 164.0433 C10H6F2+ 1 164.0432 0.27 + 166.0463 C9H6F2N+ 1 166.0463 0.39 + 169.046 C9H7F2O+ 1 169.0459 0.43 + 173.051 C10H6FN2+ 2 173.051 0.02 + 176.0304 C10H4F2N+ 1 176.0306 -1.17 + 177.046 C9H6FN2O+ 2 177.0459 0.68 + 178.0464 C10H6F2N+ 1 178.0463 0.47 + 193.0571 C10H7F2N2+ 1 193.0572 -0.2 + 200.0619 C11H7FN3+ 2 200.0619 0.36 + 219.061 C11H7F2N3+ 2 219.0603 3.2 + 220.0682 C11H8F2N3+ 1 220.0681 0.49 + 238.0788 C11H10F2N3O+ 1 238.0786 0.53 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 70.0398 1152113.6 717 + 82.04 59150.3 36 + 83.0477 77928.1 48 + 84.0557 18479.3 11 + 91.0543 16840.8 10 + 100.0508 8227 5 + 115.0349 8028.2 5 + 119.0492 10205.1 6 + 121.0448 1183400.2 737 + 127.0354 1237360.5 770 + 129.0448 257664.1 160 + 139.0354 1603890.9 999 + 140.0303 11889.8 7 + 141.0147 205289.3 127 + 141.051 891134.9 555 + 146.0404 20381 12 + 147.0353 35633.7 22 + 149.0397 38985.1 24 + 151.0354 1047964.4 652 + 153.0384 8428 5 + 164.0433 24863 15 + 166.0463 135094.8 84 + 169.046 1339418.4 834 + 173.051 240792.6 149 + 176.0304 12982.5 8 + 177.046 84840.5 52 + 178.0464 11098.3 6 + 193.0571 74355.9 46 + 200.0619 193629.6 120 + 219.061 17043 10 + 220.0682 515354.3 320 + 238.0788 116745.5 72 +// diff --git a/UFZ/MSBNK-UFZ-WANA0567237762PH.txt b/UFZ/MSBNK-UFZ-WANA0567237762PH.txt new file mode 100644 index 00000000000..d7f3a941d89 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0567237762PH.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-UFZ-WANA0567237762PH +RECORD_TITLE: Fluconazole; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluconazole +CH$NAME: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H12F2N6O +CH$EXACT_MASS: 306.104065444 +CH$SMILES: OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1 +CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +CH$LINK: CAS 19006-80-5 +CH$LINK: CHEBI 46081 +CH$LINK: KEGG D00322 +CH$LINK: PUBCHEM CID:3365 +CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3248 +CH$LINK: COMPTOX DTXSID3020627 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.975 min +MS$FOCUSED_ION: BASE_PEAK 307.1122 +MS$FOCUSED_ION: PRECURSOR_M/Z 307.1113 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24094390 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00g0-1900000000-668ee714f478005fad7d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0176 C3H3O+ 1 55.0178 -4.09 + 70.0399 C2H4N3+ 1 70.04 -1.76 + 82.04 C3H4N3+ 1 82.04 -0.01 + 83.0477 C3H5N3+ 1 83.0478 -0.73 + 84.0555 C3H6N3+ 1 84.0556 -0.9 + 91.0543 C7H7+ 2 91.0542 0.94 + 100.0504 C3H6N3O+ 1 100.0505 -1.1 + 101.0386 C8H5+ 2 101.0386 0 + 115.0353 C6H5F2+ 1 115.0354 -0.61 + 119.0294 C8H4F+ 2 119.0292 1.9 + 119.0492 C8H7O+ 2 119.0491 0.51 + 121.0448 C8H6F+ 2 121.0448 0.17 + 127.0354 C7H5F2+ 1 127.0354 0.32 + 129.0447 C8H5N2+ 2 129.0447 0.08 + 139.0354 C8H5F2+ 1 139.0354 0.34 + 140.0306 C7H4F2N+ 1 140.0306 0.03 + 141.0147 C7H3F2O+ 1 141.0146 0.28 + 141.051 C8H7F2+ 1 141.051 0.11 + 146.0401 C9H5FN+ 2 146.0401 0.05 + 147.0354 C8H4FN2+ 2 147.0353 0.48 + 151.0354 C9H5F2+ 1 151.0354 0.15 + 153.0387 C8H5F2N+ 1 153.0385 1.75 + 153.0445 C5H4FN5+ 2 153.0445 -0.01 + 164.0431 C10H6F2+ 1 164.0432 -0.93 + 166.0463 C9H6F2N+ 1 166.0463 0.39 + 169.046 C9H7F2O+ 1 169.0459 0.43 + 173.051 C10H6FN2+ 2 173.051 0.55 + 176.0305 C10H4F2N+ 1 176.0306 -0.48 + 177.0459 C9H6FN2O+ 2 177.0459 0.42 + 178.0463 C10H6F2N+ 1 178.0463 0.21 + 193.0571 C10H7F2N2+ 1 193.0572 -0.2 + 200.062 C11H7FN3+ 2 200.0619 0.51 + 219.0601 C11H7F2N3+ 1 219.0603 -0.7 + 220.0682 C11H8F2N3+ 1 220.0681 0.49 + 238.0784 C11H10F2N3O+ 2 238.0786 -0.94 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 55.0176 50208 38 + 70.0399 871479.1 665 + 82.04 45724.6 34 + 83.0477 48129.6 36 + 84.0555 5700.3 4 + 91.0543 23820.3 18 + 100.0504 5242.3 4 + 101.0386 49536.1 37 + 115.0353 15228.4 11 + 119.0294 5095.8 3 + 119.0492 26504 20 + 121.0448 1069880 817 + 127.0354 1013271.2 774 + 129.0447 511334.6 390 + 139.0354 1307379.4 999 + 140.0306 9876.7 7 + 141.0147 179861 137 + 141.051 536584.8 410 + 146.0401 27239.2 20 + 147.0354 105530.3 80 + 151.0354 887485.8 678 + 153.0387 9234.3 7 + 153.0445 7273.8 5 + 164.0431 20923.5 15 + 166.0463 88579.2 67 + 169.046 402514 307 + 173.051 139056 106 + 176.0305 5230.2 3 + 177.0459 24809.9 18 + 178.0463 8705.2 6 + 193.0571 32894.6 25 + 200.062 70116.2 53 + 219.0601 9845.4 7 + 220.0682 93207.1 71 + 238.0784 19518.1 14 +// diff --git a/UFZ/MSBNK-UFZ-WANA056725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA056725AF82PH.txt new file mode 100644 index 00000000000..9b5d46737a9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA056725AF82PH.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-UFZ-WANA056725AF82PH +RECORD_TITLE: Fluconazole; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluconazole +CH$NAME: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H12F2N6O +CH$EXACT_MASS: 306.104065444 +CH$SMILES: OC(CN1C=NC=N1)(CN1C=NC=N1)C1=C(F)C=C(F)C=C1 +CH$IUPAC: InChI=1S/C13H12F2N6O/c14-10-1-2-11(12(15)3-10)13(22,4-20-8-16-6-18-20)5-21-9-17-7-19-21/h1-3,6-9,22H,4-5H2 +CH$LINK: CAS 19006-80-5 +CH$LINK: CHEBI 46081 +CH$LINK: KEGG D00322 +CH$LINK: PUBCHEM CID:3365 +CH$LINK: INCHIKEY RFHAOTPXVQNOHP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3248 +CH$LINK: COMPTOX DTXSID3020627 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.975 min +MS$FOCUSED_ION: BASE_PEAK 307.1122 +MS$FOCUSED_ION: PRECURSOR_M/Z 307.1113 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24094390 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00bi-1900000000-6cf18d293229574fa27f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0176 C3H3O+ 1 55.0178 -4.3 + 70.0398 C2H4N3+ 1 70.04 -1.98 + 82.0399 C3H4N3+ 1 82.04 -1.12 + 83.0478 C3H5N3+ 1 83.0478 -0.55 + 84.0557 C3H6N3+ 1 84.0556 1.28 + 91.0542 C7H7+ 2 91.0542 0.02 + 100.0504 C3H6N3O+ 1 100.0505 -1.1 + 101.0386 C8H5+ 2 101.0386 0.3 + 115.0353 C6H5F2+ 1 115.0354 -0.48 + 119.0292 C8H4F+ 2 119.0292 0.24 + 119.0491 C8H7O+ 2 119.0491 -0.06 + 121.0448 C8H6F+ 2 121.0448 -0.15 + 127.0354 C7H5F2+ 1 127.0354 0.14 + 129.0447 C8H5N2+ 2 129.0447 -0.16 + 139.0354 C8H5F2+ 1 139.0354 0.01 + 140.0307 C7H4F2N+ 1 140.0306 0.68 + 141.0146 C7H3F2O+ 1 141.0146 -0.05 + 141.051 C8H7F2+ 1 141.051 -0.22 + 146.04 C9H5FN+ 2 146.0401 -0.16 + 147.0353 C8H4FN2+ 2 147.0353 0.17 + 149.0397 C9H6FO+ 2 149.0397 -0.02 + 151.0354 C9H5F2+ 1 151.0354 -0.05 + 153.0385 C8H5F2N+ 1 153.0385 0.05 + 153.0446 C5H4FN5+ 2 153.0445 0.59 + 164.0433 C10H6F2+ 2 164.0432 0.83 + 166.0463 C9H6F2N+ 1 166.0463 0.39 + 169.046 C9H7F2O+ 1 169.0459 0.16 + 173.051 C10H6FN2+ 2 173.051 0.2 + 176.0306 C10H4F2N+ 1 176.0306 -0.22 + 177.046 C9H6FN2O+ 2 177.0459 0.59 + 193.0572 C10H7F2N2+ 1 193.0572 0.11 + 200.0619 C11H7FN3+ 2 200.0619 0.13 + 220.0682 C11H8F2N3+ 1 220.0681 0.42 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 55.0176 32852.9 48 + 70.0398 516317.1 763 + 82.0399 34526.2 51 + 83.0478 24487.5 36 + 84.0557 5215.5 7 + 91.0542 27534.8 40 + 100.0504 2927.4 4 + 101.0386 69864.5 103 + 115.0353 19392.1 28 + 119.0292 16537.6 24 + 119.0491 38172.8 56 + 121.0448 570443.9 843 + 127.0354 590059.5 872 + 129.0447 513104 758 + 139.0354 675485.7 999 + 140.0307 5539.2 8 + 141.0146 92931.6 137 + 141.051 216853.2 320 + 146.04 20472.5 30 + 147.0353 192907.1 285 + 149.0397 7950.6 11 + 151.0354 532934.8 788 + 153.0385 3803.9 5 + 153.0446 5379.6 7 + 164.0433 13263.9 19 + 166.0463 33196.9 49 + 169.046 78693.6 116 + 173.051 50362.1 74 + 176.0306 2819.1 4 + 177.046 10056 14 + 193.0572 6858.4 10 + 200.0619 14312.1 21 + 220.0682 12341.4 18 +// diff --git a/UFZ/MSBNK-UFZ-WANA058001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA058001AD6CPH.txt new file mode 100644 index 00000000000..4cd34e7da69 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA058001AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA058001AD6CPH +RECORD_TITLE: Loperamide; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Loperamide +CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H33ClN2O2 +CH$EXACT_MASS: 476.223055976 +CH$SMILES: CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 +CH$LINK: CAS 53179-11-6 +CH$LINK: CHEBI 6532 +CH$LINK: KEGG D08144 +CH$LINK: PUBCHEM CID:3955 +CH$LINK: INCHIKEY RDOIQAHITMMDAJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3818 +CH$LINK: COMPTOX DTXSID6045165 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.767 min +MS$FOCUSED_ION: BASE_PEAK 477.2305 +MS$FOCUSED_ION: PRECURSOR_M/Z 477.2303 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6951582.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0000900000-890847fb4affbce499a5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 266.153 C18H20NO+ 1 266.1539 -3.36 + 477.2284 C29H34ClN2O2+ 1 477.2303 -3.98 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 266.153 8284.3 53 + 477.2284 154692.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA058003B085PH.txt b/UFZ/MSBNK-UFZ-WANA058003B085PH.txt new file mode 100644 index 00000000000..5a9d61596dd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA058003B085PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA058003B085PH +RECORD_TITLE: Loperamide; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Loperamide +CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H33ClN2O2 +CH$EXACT_MASS: 476.223055976 +CH$SMILES: CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 +CH$LINK: CAS 53179-11-6 +CH$LINK: CHEBI 6532 +CH$LINK: KEGG D08144 +CH$LINK: PUBCHEM CID:3955 +CH$LINK: INCHIKEY RDOIQAHITMMDAJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3818 +CH$LINK: COMPTOX DTXSID6045165 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.767 min +MS$FOCUSED_ION: BASE_PEAK 477.2305 +MS$FOCUSED_ION: PRECURSOR_M/Z 477.2303 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6951582.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0090200000-91a493b224515f215723 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 266.1539 C18H20NO+ 2 266.1539 -0.27 + 477.2293 C29H34ClN2O2+ 1 477.2303 -2.25 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 266.1539 342674.7 999 + 477.2293 95866.3 279 +// diff --git a/UFZ/MSBNK-UFZ-WANA058005070APH.txt b/UFZ/MSBNK-UFZ-WANA058005070APH.txt new file mode 100644 index 00000000000..5e8e45fade3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA058005070APH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA058005070APH +RECORD_TITLE: Loperamide; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Loperamide +CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H33ClN2O2 +CH$EXACT_MASS: 476.223055976 +CH$SMILES: CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 +CH$LINK: CAS 53179-11-6 +CH$LINK: CHEBI 6532 +CH$LINK: KEGG D08144 +CH$LINK: PUBCHEM CID:3955 +CH$LINK: INCHIKEY RDOIQAHITMMDAJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3818 +CH$LINK: COMPTOX DTXSID6045165 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.767 min +MS$FOCUSED_ION: BASE_PEAK 477.2305 +MS$FOCUSED_ION: PRECURSOR_M/Z 477.2303 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6951582.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0090000000-67254be2a0735328d311 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 266.1538 C18H20NO+ 2 266.1539 -0.61 + 477.2291 C29H34ClN2O2+ 1 477.2303 -2.63 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 266.1538 1051142.2 999 + 477.2291 12431 11 +// diff --git a/UFZ/MSBNK-UFZ-WANA058011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA058011C9CFPH.txt new file mode 100644 index 00000000000..a67994d8f39 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA058011C9CFPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA058011C9CFPH +RECORD_TITLE: Loperamide; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Loperamide +CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H33ClN2O2 +CH$EXACT_MASS: 476.223055976 +CH$SMILES: CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 +CH$LINK: CAS 53179-11-6 +CH$LINK: CHEBI 6532 +CH$LINK: KEGG D08144 +CH$LINK: PUBCHEM CID:3955 +CH$LINK: INCHIKEY RDOIQAHITMMDAJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3818 +CH$LINK: COMPTOX DTXSID6045165 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.768 min +MS$FOCUSED_ION: BASE_PEAK 477.2301 +MS$FOCUSED_ION: PRECURSOR_M/Z 477.2303 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8067036 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0090000000-161d463f90a71de97e7b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0441 C3H6NO+ 1 72.0444 -4.33 + 210.1271 C15H16N+ 1 210.1277 -3.08 + 238.1223 C16H16NO+ 2 238.1226 -1.63 + 266.1533 C18H20NO+ 2 266.1539 -2.47 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 72.0441 2232.4 3 + 210.1271 12708.6 17 + 238.1223 2519.7 3 + 266.1533 714090.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA058013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA058013D9F1PH.txt new file mode 100644 index 00000000000..8f1548217ce --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA058013D9F1PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA058013D9F1PH +RECORD_TITLE: Loperamide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Loperamide +CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H33ClN2O2 +CH$EXACT_MASS: 476.223055976 +CH$SMILES: CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 +CH$LINK: CAS 53179-11-6 +CH$LINK: CHEBI 6532 +CH$LINK: KEGG D08144 +CH$LINK: PUBCHEM CID:3955 +CH$LINK: INCHIKEY RDOIQAHITMMDAJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3818 +CH$LINK: COMPTOX DTXSID6045165 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.768 min +MS$FOCUSED_ION: BASE_PEAK 477.2301 +MS$FOCUSED_ION: PRECURSOR_M/Z 477.2303 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8067036 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0090000000-237aa4e3fdfdb90367b2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0442 C3H6NO+ 1 72.0444 -2.63 + 115.0541 C9H7+ 1 115.0542 -1.01 + 167.0853 C13H11+ 1 167.0855 -1.06 + 193.1012 C15H13+ 1 193.1012 0.14 + 206.0729 C15H10O+ 2 206.0726 1.35 + 210.1275 C15H16N+ 1 210.1277 -0.98 + 224.0835 C12H15ClNO+ 2 224.0837 -0.79 + 238.1223 C16H16NO+ 2 238.1226 -1.25 + 266.1536 C18H20NO+ 2 266.1539 -1.1 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 72.0442 36951.2 37 + 115.0541 1900 1 + 167.0853 1886.9 1 + 193.1012 5986.5 6 + 206.0729 1593.3 1 + 210.1275 198302.9 200 + 224.0835 3336.8 3 + 238.1223 35456.2 35 + 266.1536 987665.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0580155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0580155BE0PH.txt new file mode 100644 index 00000000000..429e52d1e53 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0580155BE0PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA0580155BE0PH +RECORD_TITLE: Loperamide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Loperamide +CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H33ClN2O2 +CH$EXACT_MASS: 476.223055976 +CH$SMILES: CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 +CH$LINK: CAS 53179-11-6 +CH$LINK: CHEBI 6532 +CH$LINK: KEGG D08144 +CH$LINK: PUBCHEM CID:3955 +CH$LINK: INCHIKEY RDOIQAHITMMDAJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3818 +CH$LINK: COMPTOX DTXSID6045165 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.768 min +MS$FOCUSED_ION: BASE_PEAK 477.2301 +MS$FOCUSED_ION: PRECURSOR_M/Z 477.2303 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8067036 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-02t9-0090000000-fc6632a15381df2a6ccb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0443 C3H6NO+ 1 72.0444 -1.89 + 115.0542 C9H7+ 1 115.0542 0.05 + 167.0854 C13H11+ 1 167.0855 -0.7 + 193.1012 C15H13+ 1 193.1012 -0.1 + 206.072 C15H10O+ 1 206.0726 -3.17 + 210.1277 C15H16N+ 1 210.1277 -0.32 + 224.0836 C12H15ClNO+ 2 224.0837 -0.51 + 238.1225 C16H16NO+ 2 238.1226 -0.54 + 266.1538 C18H20NO+ 2 266.1539 -0.41 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 72.0443 89116.6 158 + 115.0542 13315.1 23 + 167.0854 9681.5 17 + 193.1012 14660.1 26 + 206.072 1268.6 2 + 210.1277 508215.6 903 + 224.0836 1743.1 3 + 238.1225 71325.3 126 + 266.1538 561675.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0580213166PH.txt b/UFZ/MSBNK-UFZ-WANA0580213166PH.txt new file mode 100644 index 00000000000..4c53380793b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0580213166PH.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-UFZ-WANA0580213166PH +RECORD_TITLE: Loperamide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Loperamide +CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H33ClN2O2 +CH$EXACT_MASS: 476.223055976 +CH$SMILES: CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 +CH$LINK: CAS 53179-11-6 +CH$LINK: CHEBI 6532 +CH$LINK: KEGG D08144 +CH$LINK: PUBCHEM CID:3955 +CH$LINK: INCHIKEY RDOIQAHITMMDAJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3818 +CH$LINK: COMPTOX DTXSID6045165 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.659 min +MS$FOCUSED_ION: BASE_PEAK 477.2297 +MS$FOCUSED_ION: PRECURSOR_M/Z 477.2303 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 71125960 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0190000000-f824097768250d2d3a92 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0539 C7H7+ 1 91.0542 -4.09 + 105.0331 C7H5O+ 1 105.0335 -3.7 + 115.0538 C9H7+ 1 115.0542 -3.59 + 118.0647 C8H8N+ 1 118.0651 -3.4 + 132.0808 C9H10N+ 1 132.0808 0.18 + 134.0959 C9H12N+ 1 134.0964 -4.25 + 147.0674 C9H9NO+ 1 147.0679 -3.46 + 160.1113 C11H14N+ 1 160.1121 -4.75 + 165.0695 C13H9+ 1 165.0699 -2.21 + 167.085 C13H11+ 1 167.0855 -3.18 + 178.0773 C14H10+ 1 178.0777 -2.45 + 179.0857 C14H11+ 1 179.0855 0.71 + 189.1142 C12H15NO+ 1 189.1148 -3.25 + 193.1006 C15H13+ 1 193.1012 -2.76 + 195.0798 C14H11O+ 1 195.0804 -3.53 + 207.0794 C15H11O+ 1 207.0804 -4.87 + 210.127 C15H16N+ 1 210.1277 -3.42 + 222.0907 C15H12NO+ 1 222.0913 -2.98 + 223.0984 C15H13NO+ 1 223.0992 -3.37 + 236.1059 C16H14NO+ 1 236.107 -4.79 + 238.1218 C16H16NO+ 1 238.1226 -3.72 + 266.153 C18H20NO+ 1 266.1539 -3.41 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 91.0539 161581.4 8 + 105.0331 169975 8 + 115.0538 1070783.9 54 + 118.0647 47302.1 2 + 132.0808 48921.8 2 + 134.0959 97016.2 4 + 147.0674 60016.7 3 + 160.1113 105172.6 5 + 165.0695 43118.4 2 + 167.085 698621.9 35 + 178.0773 435378.8 22 + 179.0857 74216.8 3 + 189.1142 85876.5 4 + 193.1006 412242.2 20 + 195.0798 54652.3 2 + 207.0794 42203.7 2 + 210.127 19762718 999 + 222.0907 93473.8 4 + 223.0984 194634.2 9 + 236.1059 97974.2 4 + 238.1218 1887748 95 + 266.153 5501358 278 +// diff --git a/UFZ/MSBNK-UFZ-WANA0580237762PH.txt b/UFZ/MSBNK-UFZ-WANA0580237762PH.txt new file mode 100644 index 00000000000..6256bf9ed31 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0580237762PH.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-UFZ-WANA0580237762PH +RECORD_TITLE: Loperamide; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Loperamide +CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H33ClN2O2 +CH$EXACT_MASS: 476.223055976 +CH$SMILES: CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 +CH$LINK: CAS 53179-11-6 +CH$LINK: CHEBI 6532 +CH$LINK: KEGG D08144 +CH$LINK: PUBCHEM CID:3955 +CH$LINK: INCHIKEY RDOIQAHITMMDAJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3818 +CH$LINK: COMPTOX DTXSID6045165 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.659 min +MS$FOCUSED_ION: BASE_PEAK 477.2297 +MS$FOCUSED_ION: PRECURSOR_M/Z 477.2303 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 71125960 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0290000000-4950d46806e7adf3ff9d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0539 C7H7+ 1 91.0542 -4.09 + 105.0331 C7H5O+ 1 105.0335 -3.77 + 115.0538 C9H7+ 1 115.0542 -3.32 + 117.0695 C9H9+ 1 117.0699 -2.87 + 118.0649 C8H8N+ 1 118.0651 -1.66 + 132.0805 C9H10N+ 1 132.0808 -2.25 + 134.0959 C9H12N+ 1 134.0964 -3.68 + 147.0672 C9H9NO+ 1 147.0679 -4.6 + 152.0618 C12H8+ 1 152.0621 -1.86 + 160.0761 C7H13ClN2+ 2 160.0762 -0.21 + 160.1114 C11H14N+ 1 160.1121 -3.99 + 165.0694 C13H9+ 1 165.0699 -3.04 + 166.077 C13H10+ 1 166.0777 -4.12 + 167.085 C13H11+ 1 167.0855 -3.18 + 178.0771 C14H10+ 1 178.0777 -3.22 + 179.0849 C14H11+ 1 179.0855 -3.38 + 189.1139 C12H15NO+ 1 189.1148 -4.86 + 191.0852 C15H11+ 1 191.0855 -1.6 + 193.1005 C15H13+ 1 193.1012 -3.31 + 194.0722 C14H10O+ 2 194.0726 -1.9 + 194.096 C14H12N+ 1 194.0964 -2.17 + 195.0803 C14H11O+ 2 195.0804 -0.48 + 207.0795 C15H11O+ 1 207.0804 -4.72 + 208.1114 C15H14N+ 1 208.1121 -3.18 + 210.127 C15H16N+ 1 210.1277 -3.28 + 220.1114 C16H14N+ 1 220.1121 -3.13 + 222.0906 C15H12NO+ 1 222.0913 -3.46 + 236.1065 C16H14NO+ 2 236.107 -2.21 + 238.1218 C16H16NO+ 1 238.1226 -3.53 + 266.1531 C18H20NO+ 1 266.1539 -3.18 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 91.0539 296902.5 16 + 105.0331 248228.3 13 + 115.0538 1534247.9 83 + 117.0695 127781.9 6 + 118.0649 130539.2 7 + 132.0805 74315.3 4 + 134.0959 107476.4 5 + 147.0672 94508.9 5 + 152.0618 86008.5 4 + 160.0761 30715.1 1 + 160.1114 82357.6 4 + 165.0694 176422.9 9 + 166.077 60080.9 3 + 167.085 939224.8 51 + 178.0771 671217.4 36 + 179.0849 88293.9 4 + 189.1139 37792.4 2 + 191.0852 51983.6 2 + 193.1005 264169.3 14 + 194.0722 38199 2 + 194.096 86894.7 4 + 195.0803 63598.1 3 + 207.0795 35387.2 1 + 208.1114 45341.6 2 + 210.127 18255808 999 + 220.1114 45271.3 2 + 222.0906 150577.8 8 + 236.1065 147432.6 8 + 238.1218 766454.9 41 + 266.1531 1074228.4 58 +// diff --git a/UFZ/MSBNK-UFZ-WANA058025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA058025AF82PH.txt new file mode 100644 index 00000000000..d75ef1181db --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA058025AF82PH.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-UFZ-WANA058025AF82PH +RECORD_TITLE: Loperamide; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Loperamide +CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H33ClN2O2 +CH$EXACT_MASS: 476.223055976 +CH$SMILES: CN(C)C(=O)C(CCN1CCC(O)(CC1)C1=CC=C(Cl)C=C1)(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 +CH$LINK: CAS 53179-11-6 +CH$LINK: CHEBI 6532 +CH$LINK: KEGG D08144 +CH$LINK: PUBCHEM CID:3955 +CH$LINK: INCHIKEY RDOIQAHITMMDAJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3818 +CH$LINK: COMPTOX DTXSID6045165 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-490 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.659 min +MS$FOCUSED_ION: BASE_PEAK 477.2297 +MS$FOCUSED_ION: PRECURSOR_M/Z 477.2303 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 71125960 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0390000000-9404c6e0332ecb3536ca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0539 C7H7+ 1 91.0542 -3.58 + 105.0331 C7H5O+ 1 105.0335 -3.34 + 115.0539 C9H7+ 1 115.0542 -3.25 + 117.0696 C9H9+ 1 117.0699 -2.74 + 118.0647 C8H8N+ 1 118.0651 -3.4 + 134.0958 C9H12N+ 1 134.0964 -4.93 + 147.0676 C9H9NO+ 1 147.0679 -1.7 + 152.0615 C12H8+ 1 152.0621 -3.66 + 160.0759 C7H13ClN2+ 2 160.0762 -1.45 + 160.1115 C11H14N+ 1 160.1121 -3.7 + 165.0693 C13H9+ 1 165.0699 -3.51 + 166.0772 C13H10+ 1 166.0777 -2.74 + 167.085 C13H11+ 1 167.0855 -3.18 + 178.0772 C14H10+ 1 178.0777 -3.05 + 179.085 C14H11+ 1 179.0855 -2.69 + 191.0853 C15H11+ 1 191.0855 -1.28 + 193.1008 C15H13+ 1 193.1012 -1.73 + 194.072 C14H10O+ 1 194.0726 -3.24 + 194.0958 C14H12N+ 1 194.0964 -3.11 + 208.1115 C15H14N+ 1 208.1121 -2.59 + 210.1271 C15H16N+ 1 210.1277 -3.21 + 220.111 C16H14N+ 1 220.1121 -4.73 + 223.0982 C15H13NO+ 1 223.0992 -4.26 + 236.1066 C16H14NO+ 2 236.107 -1.76 + 238.1218 C16H16NO+ 1 238.1226 -3.46 + 266.1532 C18H20NO+ 2 266.1539 -2.61 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 91.0539 437151.6 38 + 105.0331 228084.2 20 + 115.0539 1350851.2 119 + 117.0696 121018.1 10 + 118.0647 384658.5 34 + 134.0958 104279.2 9 + 147.0676 44533.5 3 + 152.0615 247881.8 21 + 160.0759 34876.1 3 + 160.1115 58852 5 + 165.0693 331052.4 29 + 166.0772 88457.9 7 + 167.085 789060.6 69 + 178.0772 702635.8 62 + 179.085 80070.6 7 + 191.0853 41545.5 3 + 193.1008 104350.6 9 + 194.072 35542.1 3 + 194.0958 209375 18 + 208.1115 129783.3 11 + 210.1271 11268012 999 + 220.111 22838.3 2 + 223.0982 116772.5 10 + 236.1066 104645.5 9 + 238.1218 209846.3 18 + 266.1532 113571.6 10 +// diff --git a/UFZ/MSBNK-UFZ-WANA058101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA058101AD6CPH.txt new file mode 100644 index 00000000000..81404005eb0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA058101AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA058101AD6CPH +RECORD_TITLE: Lorazepam; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lorazepam +CH$NAME: 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H10Cl2N2O2 +CH$EXACT_MASS: 320.01193292 +CH$SMILES: OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2 +CH$IUPAC: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) +CH$LINK: CAS 846-49-1 +CH$LINK: CHEBI 6539 +CH$LINK: KEGG D00365 +CH$LINK: PUBCHEM CID:3958 +CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3821 +CH$LINK: COMPTOX DTXSID7023225 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.252 min +MS$FOCUSED_ION: BASE_PEAK 321.0205 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.0192 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6397892 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0009000000-f83cb844a585b884b798 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 303.0087 C15H9Cl2N2O+ 1 303.0086 0.06 + 321.0194 C15H11Cl2N2O2+ 1 321.0192 0.58 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 303.0087 6767.6 25 + 321.0194 269177.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA058103B085PH.txt b/UFZ/MSBNK-UFZ-WANA058103B085PH.txt new file mode 100644 index 00000000000..b7c1f391fc3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA058103B085PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA058103B085PH +RECORD_TITLE: Lorazepam; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lorazepam +CH$NAME: 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H10Cl2N2O2 +CH$EXACT_MASS: 320.01193292 +CH$SMILES: OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2 +CH$IUPAC: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) +CH$LINK: CAS 846-49-1 +CH$LINK: CHEBI 6539 +CH$LINK: KEGG D00365 +CH$LINK: PUBCHEM CID:3958 +CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3821 +CH$LINK: COMPTOX DTXSID7023225 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.252 min +MS$FOCUSED_ION: BASE_PEAK 321.0205 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.0192 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6397892 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0009000000-a80ce377237546a9b66c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 275.0139 C14H9Cl2N2+ 1 275.0137 0.52 + 303.0089 C15H9Cl2N2O+ 1 303.0086 0.87 + 321.0195 C15H11Cl2N2O2+ 1 321.0192 0.86 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 275.0139 37321.8 85 + 303.0089 110496.3 253 + 321.0195 435910.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA058105070APH.txt b/UFZ/MSBNK-UFZ-WANA058105070APH.txt new file mode 100644 index 00000000000..8c967a02501 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA058105070APH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA058105070APH +RECORD_TITLE: Lorazepam; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lorazepam +CH$NAME: 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H10Cl2N2O2 +CH$EXACT_MASS: 320.01193292 +CH$SMILES: OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2 +CH$IUPAC: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) +CH$LINK: CAS 846-49-1 +CH$LINK: CHEBI 6539 +CH$LINK: KEGG D00365 +CH$LINK: PUBCHEM CID:3958 +CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3821 +CH$LINK: COMPTOX DTXSID7023225 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.252 min +MS$FOCUSED_ION: BASE_PEAK 321.0205 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.0192 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6397892 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0fi0-0069000000-6399d77292c089b5204c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 275.0144 C14H9Cl2N2+ 1 275.0137 2.4 + 303.0093 C15H9Cl2N2O+ 1 303.0086 2.18 + 321.0198 C15H11Cl2N2O2+ 1 321.0192 1.91 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 275.0144 184834.1 999 + 303.0093 151324.4 817 + 321.0198 109394.7 591 +// diff --git a/UFZ/MSBNK-UFZ-WANA058111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA058111C9CFPH.txt new file mode 100644 index 00000000000..5875b2222b2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA058111C9CFPH.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-UFZ-WANA058111C9CFPH +RECORD_TITLE: Lorazepam; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lorazepam +CH$NAME: 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H10Cl2N2O2 +CH$EXACT_MASS: 320.01193292 +CH$SMILES: OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2 +CH$IUPAC: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) +CH$LINK: CAS 846-49-1 +CH$LINK: CHEBI 6539 +CH$LINK: KEGG D00365 +CH$LINK: PUBCHEM CID:3958 +CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3821 +CH$LINK: COMPTOX DTXSID7023225 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.313 min +MS$FOCUSED_ION: BASE_PEAK 515.2449 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.0192 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13486388 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0092000000-a9c5cab3dadfa8d97a06 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 128.0262 C6H7ClN+ 2 128.0262 0.45 + 138.0106 C7H5ClN+ 2 138.0105 0.62 + 153.0217 C7H6ClN2+ 2 153.0214 1.7 + 156.0213 C7H7ClNO+ 3 156.0211 1.39 + 163.006 C8H4ClN2+ 2 163.0058 1.34 + 166.0055 C5H8Cl2N2+ 3 166.0059 -2.51 + 229.0529 C13H10ClN2+ 1 229.0527 0.9 + 250.0186 C13H10Cl2N+ 1 250.0185 0.62 + 257.048 C14H10ClN2O+ 1 257.0476 1.63 + 265.0297 C13H11Cl2N2+ 1 265.0294 1.05 + 275.014 C14H9Cl2N2+ 1 275.0137 0.84 + 275.9979 C14H8Cl2NO+ 1 275.9977 0.59 + 291.0093 C14H9Cl2N2O+ 1 291.0086 2.16 + 292.0168 C14H10Cl2N2O+ 1 292.0165 1.16 + 303.0089 C15H9Cl2N2O+ 1 303.0086 0.8 + 321.0195 C15H11Cl2N2O2+ 1 321.0192 0.84 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 128.0262 16173.7 21 + 138.0106 18595.5 25 + 153.0217 2994.3 4 + 156.0213 5549.8 7 + 163.006 2264.7 3 + 166.0055 11900.7 16 + 229.0529 165196.5 222 + 250.0186 6388.7 8 + 257.048 1548.3 2 + 265.0297 83170.5 112 + 275.014 741413.6 999 + 275.9979 4468.1 6 + 291.0093 1959.9 2 + 292.0168 3331.3 4 + 303.0089 210992.1 284 + 321.0195 35691.1 48 +// diff --git a/UFZ/MSBNK-UFZ-WANA058113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA058113D9F1PH.txt new file mode 100644 index 00000000000..bff8f6f8a3a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA058113D9F1PH.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-UFZ-WANA058113D9F1PH +RECORD_TITLE: Lorazepam; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lorazepam +CH$NAME: 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H10Cl2N2O2 +CH$EXACT_MASS: 320.01193292 +CH$SMILES: OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2 +CH$IUPAC: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) +CH$LINK: CAS 846-49-1 +CH$LINK: CHEBI 6539 +CH$LINK: KEGG D00365 +CH$LINK: PUBCHEM CID:3958 +CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3821 +CH$LINK: COMPTOX DTXSID7023225 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.313 min +MS$FOCUSED_ION: BASE_PEAK 515.2449 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.0192 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13486388 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0190000000-1838f702a7bc3773afe9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0574 C6H7N+ 1 93.0573 0.7 + 128.0263 C6H7ClN+ 2 128.0262 1.04 + 138.0106 C7H5ClN+ 2 138.0105 1.06 + 153.0216 C7H6ClN2+ 2 153.0214 1.51 + 156.0212 C7H7ClNO+ 3 156.0211 0.71 + 163.0059 C8H4ClN2+ 2 163.0058 1.15 + 166.0056 C5H8Cl2N2+ 3 166.0059 -1.78 + 214.0421 C13H9ClN+ 1 214.0418 1.53 + 229.053 C13H10ClN2+ 1 229.0527 1.1 + 239.0371 C14H8ClN2+ 1 239.0371 0.36 + 250.0189 C13H10Cl2N+ 1 250.0185 1.84 + 257.0483 C14H10ClN2O+ 1 257.0476 2.82 + 265.0297 C13H11Cl2N2+ 1 265.0294 1.28 + 275.0141 C14H9Cl2N2+ 1 275.0137 1.18 + 275.9977 C14H8Cl2NO+ 1 275.9977 -0.29 + 291.0083 C14H9Cl2N2O+ 1 291.0086 -1.09 + 292.0167 C14H10Cl2N2O+ 1 292.0165 0.85 + 303.009 C15H9Cl2N2O+ 1 303.0086 1.1 + 321.018 C15H11Cl2N2O2+ 1 321.0192 -3.63 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 93.0574 2964 6 + 128.0263 24427.2 50 + 138.0106 40648 84 + 153.0216 5130 10 + 156.0212 3600.4 7 + 163.0059 18478 38 + 166.0056 8128.1 16 + 214.0421 1707.3 3 + 229.053 249292.6 520 + 239.0371 2310.7 4 + 250.0189 4942.1 10 + 257.0483 3467.4 7 + 265.0297 38675.4 80 + 275.0141 478823 999 + 275.9977 2151.8 4 + 291.0083 3940.1 8 + 292.0167 2059.6 4 + 303.009 46635.9 97 + 321.018 1447 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA0581155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0581155BE0PH.txt new file mode 100644 index 00000000000..d980013f21f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0581155BE0PH.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-UFZ-WANA0581155BE0PH +RECORD_TITLE: Lorazepam; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Lorazepam +CH$NAME: 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H10Cl2N2O2 +CH$EXACT_MASS: 320.01193292 +CH$SMILES: OC1N=C(C2=CC=CC=C2Cl)C2=C(NC1=O)C=CC(Cl)=C2 +CH$IUPAC: InChI=1S/C15H10Cl2N2O2/c16-8-5-6-12-10(7-8)13(19-15(21)14(20)18-12)9-3-1-2-4-11(9)17/h1-7,15,21H,(H,18,20) +CH$LINK: CAS 846-49-1 +CH$LINK: CHEBI 6539 +CH$LINK: KEGG D00365 +CH$LINK: PUBCHEM CID:3958 +CH$LINK: INCHIKEY DIWRORZWFLOCLC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3821 +CH$LINK: COMPTOX DTXSID7023225 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.313 min +MS$FOCUSED_ION: BASE_PEAK 515.2449 +MS$FOCUSED_ION: PRECURSOR_M/Z 321.0192 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13486388 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0290000000-1dbe80b84df18b4c4c74 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0577 C6H7N+ 1 93.0573 4.06 + 128.0267 C6H7ClN+ 1 128.0262 3.9 + 138.0111 C7H5ClN+ 1 138.0105 4.27 + 153.022 C7H6ClN2+ 1 153.0214 4.2 + 163.0064 C8H4ClN2+ 1 163.0058 4.24 + 166.0063 C5H8Cl2N2+ 1 166.0059 2.45 + 214.0425 C13H9ClN+ 1 214.0418 3.03 + 229.0536 C13H10ClN2+ 1 229.0527 3.83 + 239.0377 C14H8ClN2+ 1 239.0371 2.66 + 257.0475 C14H10ClN2O+ 1 257.0476 -0.27 + 265.0303 C13H11Cl2N2+ 1 265.0294 3.35 + 275.0147 C14H9Cl2N2+ 1 275.0137 3.62 + 291.0096 C14H9Cl2N2O+ 1 291.0086 3.41 + 303.0093 C15H9Cl2N2O+ 1 303.0086 2.31 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 93.0577 6126.4 29 + 128.0267 15319.9 74 + 138.0111 43820.4 213 + 153.022 6341 30 + 163.0064 33134.6 161 + 166.0063 3872 18 + 214.0425 1534.2 7 + 229.0536 181524.8 885 + 239.0377 6655.1 32 + 257.0475 2793.8 13 + 265.0303 5644.6 27 + 275.0147 204730.2 999 + 291.0096 2825 13 + 303.0093 6189.2 30 +// diff --git a/UFZ/MSBNK-UFZ-WANA0592213166PH.txt b/UFZ/MSBNK-UFZ-WANA0592213166PH.txt new file mode 100644 index 00000000000..b80104ce99d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0592213166PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA0592213166PH +RECORD_TITLE: Miconazole; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Miconazole +CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H14Cl4N2O +CH$EXACT_MASS: 413.986023788 +CH$SMILES: ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1 +CH$IUPAC: InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 +CH$LINK: CAS 22916-47-8 +CH$LINK: CHEBI 82892 +CH$LINK: KEGG D00416 +CH$LINK: PUBCHEM CID:4189 +CH$LINK: INCHIKEY BYBLEWFAAKGYCD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4044 +CH$LINK: COMPTOX DTXSID6023319 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.850 min +MS$FOCUSED_ION: BASE_PEAK 204.1389 +MS$FOCUSED_ION: PRECURSOR_M/Z 414.9933 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 860885.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0900000000-824b2869d737ce52edbb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0448 C3H5N2+ 1 69.0447 1.66 + 82.0528 C4H6N2+ 1 82.0525 3.4 + 98.9998 C5H4Cl+ 1 98.9996 2.39 + 123 C7H4Cl+ 1 122.9996 2.82 + 124.0078 C7H5Cl+ 1 124.0074 3.16 + 132.961 C5H3Cl2+ 1 132.9606 2.43 + 158.9768 C7H5Cl2+ 1 158.9763 3.33 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 69.0448 12925.1 17 + 82.0528 4059.3 5 + 98.9998 1678.7 2 + 123 13245.2 18 + 124.0078 3345.9 4 + 132.961 2224.4 3 + 158.9768 724263.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0592237762PH.txt b/UFZ/MSBNK-UFZ-WANA0592237762PH.txt new file mode 100644 index 00000000000..e6849b3ca19 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0592237762PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA0592237762PH +RECORD_TITLE: Miconazole; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Miconazole +CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H14Cl4N2O +CH$EXACT_MASS: 413.986023788 +CH$SMILES: ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1 +CH$IUPAC: InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 +CH$LINK: CAS 22916-47-8 +CH$LINK: CHEBI 82892 +CH$LINK: KEGG D00416 +CH$LINK: PUBCHEM CID:4189 +CH$LINK: INCHIKEY BYBLEWFAAKGYCD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4044 +CH$LINK: COMPTOX DTXSID6023319 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.850 min +MS$FOCUSED_ION: BASE_PEAK 204.1389 +MS$FOCUSED_ION: PRECURSOR_M/Z 414.9933 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 860885.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0900000000-f159f16c58bc0b80b11f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0448 C3H5N2+ 1 69.0447 1.44 + 82.0527 C4H6N2+ 1 82.0525 1.35 + 98.9999 C5H4Cl+ 1 98.9996 2.7 + 123 C7H4Cl+ 1 122.9996 3 + 124.0078 C7H5Cl+ 1 124.0074 3.22 + 132.961 C5H3Cl2+ 1 132.9606 3.12 + 158.9768 C7H5Cl2+ 1 158.9763 3.24 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 69.0448 7865.7 17 + 82.0527 1802.4 4 + 98.9999 3933.9 8 + 123 30198.2 68 + 124.0078 8732.5 19 + 132.961 3226.6 7 + 158.9768 440700.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA059225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA059225AF82PH.txt new file mode 100644 index 00000000000..f24ae0025c0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA059225AF82PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA059225AF82PH +RECORD_TITLE: Miconazole; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Miconazole +CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H14Cl4N2O +CH$EXACT_MASS: 413.986023788 +CH$SMILES: ClC1=CC(Cl)=C(COC(CN2C=CN=C2)C2=C(Cl)C=C(Cl)C=C2)C=C1 +CH$IUPAC: InChI=1S/C18H14Cl4N2O/c19-13-2-1-12(16(21)7-13)10-25-18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22/h1-8,11,18H,9-10H2 +CH$LINK: CAS 22916-47-8 +CH$LINK: CHEBI 82892 +CH$LINK: KEGG D00416 +CH$LINK: PUBCHEM CID:4189 +CH$LINK: INCHIKEY BYBLEWFAAKGYCD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4044 +CH$LINK: COMPTOX DTXSID6023319 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.850 min +MS$FOCUSED_ION: BASE_PEAK 204.1389 +MS$FOCUSED_ION: PRECURSOR_M/Z 414.9933 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 860885.12 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0900000000-6a7373be2411824778de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0447 C3H5N2+ 1 69.0447 0.22 + 82.0526 C4H6N2+ 1 82.0525 0.79 + 98.9999 C5H4Cl+ 1 98.9996 3.16 + 123 C7H4Cl+ 1 122.9996 3.13 + 124.0078 C7H5Cl+ 1 124.0074 2.86 + 132.9611 C5H3Cl2+ 1 132.9606 3.46 + 158.9768 C7H5Cl2+ 1 158.9763 2.95 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 69.0447 4731.8 19 + 82.0526 1325.9 5 + 98.9999 6683.6 28 + 123 37271.8 156 + 124.0078 14486.9 60 + 132.9611 4745.4 19 + 158.9768 237379.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA060301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA060301AD6CPH.txt new file mode 100644 index 00000000000..da051796be7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA060301AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA060301AD6CPH +RECORD_TITLE: Norfloxacin; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Norfloxacin +CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H18FN3O3 +CH$EXACT_MASS: 319.133219656 +CH$SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1 +CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) +CH$LINK: CAS 70458-96-7 +CH$LINK: CHEBI 100246 +CH$LINK: KEGG D00210 +CH$LINK: PUBCHEM CID:4539 +CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4380 +CH$LINK: COMPTOX DTXSID7037680 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.060 min +MS$FOCUSED_ION: BASE_PEAK 320.1418 +MS$FOCUSED_ION: PRECURSOR_M/Z 320.1405 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3502852 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0009000000-04ffce4b6a0db6815828 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 276.1515 C15H19FN3O+ 1 276.1507 3.14 + 320.141 C16H19FN3O3+ 1 320.1405 1.5 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 276.1515 1917.7 3 + 320.141 555330.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA060303B085PH.txt b/UFZ/MSBNK-UFZ-WANA060303B085PH.txt new file mode 100644 index 00000000000..3f425bec63f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA060303B085PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA060303B085PH +RECORD_TITLE: Norfloxacin; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Norfloxacin +CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H18FN3O3 +CH$EXACT_MASS: 319.133219656 +CH$SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1 +CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) +CH$LINK: CAS 70458-96-7 +CH$LINK: CHEBI 100246 +CH$LINK: KEGG D00210 +CH$LINK: PUBCHEM CID:4539 +CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4380 +CH$LINK: COMPTOX DTXSID7037680 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.060 min +MS$FOCUSED_ION: BASE_PEAK 320.1418 +MS$FOCUSED_ION: PRECURSOR_M/Z 320.1405 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3502852 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0019000000-5ca66526a6013d8c1297 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 233.1083 C13H14FN2O+ 2 233.1085 -0.86 + 276.1511 C15H19FN3O+ 1 276.1507 1.71 + 302.1303 C16H17FN3O2+ 1 302.1299 1.15 + 320.1409 C16H19FN3O3+ 1 320.1405 1.12 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 233.1083 1467.9 2 + 276.1511 105715.6 156 + 302.1303 10344.9 15 + 320.1409 673449.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA060305070APH.txt b/UFZ/MSBNK-UFZ-WANA060305070APH.txt new file mode 100644 index 00000000000..adcca897ebe --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA060305070APH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA060305070APH +RECORD_TITLE: Norfloxacin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Norfloxacin +CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H18FN3O3 +CH$EXACT_MASS: 319.133219656 +CH$SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1 +CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) +CH$LINK: CAS 70458-96-7 +CH$LINK: CHEBI 100246 +CH$LINK: KEGG D00210 +CH$LINK: PUBCHEM CID:4539 +CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4380 +CH$LINK: COMPTOX DTXSID7037680 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.060 min +MS$FOCUSED_ION: BASE_PEAK 320.1418 +MS$FOCUSED_ION: PRECURSOR_M/Z 320.1405 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3502852 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00b9-0096000000-1893cc3ded48a50c6d5c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 207.0926 C11H12FN2O+ 2 207.0928 -0.84 + 219.0933 C12H12FN2O+ 1 219.0928 2.01 + 233.1089 C13H14FN2O+ 1 233.1085 1.96 + 256.1449 C15H18N3O+ 2 256.1444 1.81 + 274.1353 C15H17FN3O+ 1 274.135 1.16 + 276.1512 C15H19FN3O+ 1 276.1507 1.82 + 302.1304 C16H17FN3O2+ 1 302.1299 1.45 + 320.1409 C16H19FN3O3+ 1 320.1405 1.12 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 207.0926 1809.2 3 + 219.0933 8151.6 14 + 233.1089 81972.4 146 + 256.1449 30054.9 53 + 274.1353 6256.7 11 + 276.1512 560302.9 999 + 302.1304 68522.7 122 + 320.1409 412086 734 +// diff --git a/UFZ/MSBNK-UFZ-WANA060311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA060311C9CFPH.txt new file mode 100644 index 00000000000..33aca0ffe01 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA060311C9CFPH.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-UFZ-WANA060311C9CFPH +RECORD_TITLE: Norfloxacin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Norfloxacin +CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H18FN3O3 +CH$EXACT_MASS: 319.133219656 +CH$SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1 +CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) +CH$LINK: CAS 70458-96-7 +CH$LINK: CHEBI 100246 +CH$LINK: KEGG D00210 +CH$LINK: PUBCHEM CID:4539 +CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4380 +CH$LINK: COMPTOX DTXSID7037680 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.133 min +MS$FOCUSED_ION: BASE_PEAK 320.1416 +MS$FOCUSED_ION: PRECURSOR_M/Z 320.1405 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3012993.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0059-0091000000-8f2ff401af5316fc758c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.87 + 70.0652 C4H8N+ 1 70.0651 0.67 + 192.0823 C11H11FNO+ 1 192.0819 1.74 + 201.1013 C12H13N2O+ 1 201.1022 -4.49 + 204.0698 C11H9FN2O+ 1 204.0693 2 + 205.0777 C11H10FN2O+ 1 205.0772 2.38 + 206.0853 C11H11FN2O+ 1 206.085 1.27 + 207.0934 C11H12FN2O+ 1 207.0928 2.75 + 215.0989 C13H12FN2+ 1 215.0979 4.61 + 219.0933 C12H12FN2O+ 1 219.0928 2.37 + 220.1007 C12H13FN2O+ 1 220.1006 0.08 + 227.106 C10H14FN3O2+ 3 227.1065 -2.09 + 228.1137 C10H15FN3O2+ 3 228.1143 -2.48 + 233.109 C13H14FN2O+ 1 233.1085 2.27 + 247.1124 C13H14FN3O+ 2 247.1115 3.37 + 248.1192 C13H15FN3O+ 2 248.1194 -0.69 + 256.145 C15H18N3O+ 2 256.1444 2.04 + 259.0889 C14H12FN2O2+ 1 259.0877 4.61 + 259.1245 C15H16FN2O+ 1 259.1241 1.64 + 274.1357 C15H17FN3O+ 1 274.135 2.37 + 276.1513 C15H19FN3O+ 1 276.1507 2.15 + 302.1305 C16H17FN3O2+ 1 302.1299 1.78 + 320.1409 C16H19FN3O3+ 1 320.1405 1.29 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 58.0651 3293.4 6 + 70.0652 9753.6 20 + 192.0823 2207.8 4 + 201.1013 1254.6 2 + 204.0698 5853.1 12 + 205.0777 10720.5 22 + 206.0853 4924.1 10 + 207.0934 8499 17 + 215.0989 3055.1 6 + 219.0933 48617 101 + 220.1007 3225.4 6 + 227.106 9261.5 19 + 228.1137 7951.7 16 + 233.109 337597.7 705 + 247.1124 2088 4 + 248.1192 1272 2 + 256.145 85005.7 177 + 259.0889 1698.7 3 + 259.1245 3059.2 6 + 274.1357 17783.4 37 + 276.1513 478010.6 999 + 302.1305 93138.9 194 + 320.1409 111236.6 232 +// diff --git a/UFZ/MSBNK-UFZ-WANA060313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA060313D9F1PH.txt new file mode 100644 index 00000000000..5b7416c500b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA060313D9F1PH.txt @@ -0,0 +1,146 @@ +ACCESSION: MSBNK-UFZ-WANA060313D9F1PH +RECORD_TITLE: Norfloxacin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Norfloxacin +CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H18FN3O3 +CH$EXACT_MASS: 319.133219656 +CH$SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1 +CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) +CH$LINK: CAS 70458-96-7 +CH$LINK: CHEBI 100246 +CH$LINK: KEGG D00210 +CH$LINK: PUBCHEM CID:4539 +CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4380 +CH$LINK: COMPTOX DTXSID7037680 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.133 min +MS$FOCUSED_ION: BASE_PEAK 320.1416 +MS$FOCUSED_ION: PRECURSOR_M/Z 320.1405 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3012993.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0091000000-c773d6c4711c661396d8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.94 + 58.0651 C3H8N+ 1 58.0651 -1.13 + 70.0652 C4H8N+ 1 70.0651 1 + 164.0511 C9H7FNO+ 1 164.0506 2.86 + 172.0765 C11H10NO+ 2 172.0757 4.47 + 177.083 C10H10FN2+ 1 177.0823 4.37 + 185.0712 C11H9N2O+ 2 185.0709 1.21 + 187.0663 C11H8FN2+ 1 187.0666 -1.48 + 191.0619 C10H8FN2O+ 1 191.0615 1.91 + 191.0746 C11H10FNO+ 1 191.0741 2.86 + 192.0696 C10H9FN2O+ 1 192.0693 1.44 + 192.0822 C11H11FNO+ 1 192.0819 1.66 + 198.0668 C8H9FN3O2+ 3 198.0673 -2.79 + 199.0742 C11H9N3O+ 2 199.074 0.9 + 199.0863 C12H11N2O+ 1 199.0866 -1.41 + 201.1028 C12H13N2O+ 2 201.1022 2.8 + 203.0621 C11H8FN2O+ 1 203.0615 2.68 + 204.0699 C11H9FN2O+ 1 204.0693 2.9 + 205.0777 C11H10FN2O+ 1 205.0772 2.75 + 206.0856 C11H11FN2O+ 1 206.085 3.05 + 207.0934 C11H12FN2O+ 1 207.0928 2.82 + 212.0829 C9H11FN3O2+ 2 212.083 -0.29 + 213.1029 C10H14FN2O2+ 2 213.1034 -2.09 + 214.0977 C12H12N3O+ 2 214.0975 1.15 + 215.0986 C13H12FN2+ 1 215.0979 3.12 + 217.0772 C12H10FN2O+ 1 217.0772 0.27 + 218.0853 C12H11FN2O+ 1 218.085 1.18 + 219.0934 C12H12FN2O+ 1 219.0928 2.72 + 220.1014 C12H13FN2O+ 1 220.1006 3.48 + 227.1058 C13H13N3O+ 3 227.1053 2.33 + 227.1194 C11H16FN2O2+ 1 227.119 1.59 + 228.1137 C10H15FN3O2+ 3 228.1143 -2.35 + 230.0861 C13H11FN2O+ 1 230.085 4.66 + 231.0568 C12H8FN2O2+ 1 231.0564 1.38 + 231.0937 C13H12FN2O+ 1 231.0928 3.66 + 233.1091 C13H14FN2O+ 1 233.1085 2.66 + 241.1216 C11H16FN3O2+ 3 241.1221 -2.18 + 245.1096 C14H14FN2O+ 1 245.1085 4.55 + 247.112 C13H14FN3O+ 2 247.1115 1.7 + 248.1202 C13H15FN3O+ 2 248.1194 3.24 + 256.1451 C12H19FN3O2+ 2 256.1456 -1.95 + 259.0883 C14H12FN2O2+ 1 259.0877 2.14 + 259.1243 C15H16FN2O+ 1 259.1241 0.69 + 274.1357 C15H17FN3O+ 1 274.135 2.59 + 276.1514 C15H19FN3O+ 1 276.1507 2.59 + 277.0986 C14H14FN2O3+ 1 277.0983 0.93 + 282.1242 C16H16N3O2+ 2 282.1237 1.59 + 300.1354 C16H18N3O3+ 1 300.1343 3.62 + 302.1306 C16H17FN3O2+ 1 302.1299 2.19 + 320.1411 C16H19FN3O3+ 1 320.1405 1.77 +PK$NUM_PEAK: 50 +PK$PEAK: m/z int. rel.int. + 56.0494 2833.7 5 + 58.0651 4243.6 8 + 70.0652 21696.3 42 + 164.0511 1318.7 2 + 172.0765 2721.8 5 + 177.083 2646.4 5 + 185.0712 2711.3 5 + 187.0663 1256.2 2 + 191.0619 5281.7 10 + 191.0746 5201.7 10 + 192.0696 3680.4 7 + 192.0822 3541.5 6 + 198.0668 1749.2 3 + 199.0742 1354.7 2 + 199.0863 1250.6 2 + 201.1028 3655.5 7 + 203.0621 15477.5 30 + 204.0699 32627.1 63 + 205.0777 68735.2 133 + 206.0856 18533.1 35 + 207.0934 14369.5 27 + 212.0829 2849.2 5 + 213.1029 6686.7 12 + 214.0977 1940.9 3 + 215.0986 7575 14 + 217.0772 1997.1 3 + 218.0853 4159.3 8 + 219.0934 86844.6 168 + 220.1014 5473.2 10 + 227.1058 19194.1 37 + 227.1194 1658.8 3 + 228.1137 15032.1 29 + 230.0861 2379.7 4 + 231.0568 2593 5 + 231.0937 3182.1 6 + 233.1091 514304.2 999 + 241.1216 2446.9 4 + 245.1096 3026.2 5 + 247.112 3350 6 + 248.1202 3336.2 6 + 256.1451 80131.4 155 + 259.0883 3822.9 7 + 259.1243 3000.2 5 + 274.1357 17521.3 34 + 276.1514 178042.3 345 + 277.0986 3259.8 6 + 282.1242 8978.1 17 + 300.1354 3653.6 7 + 302.1306 97175.8 188 + 320.1411 64355.6 125 +// diff --git a/UFZ/MSBNK-UFZ-WANA0603155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0603155BE0PH.txt new file mode 100644 index 00000000000..4413ac1601d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0603155BE0PH.txt @@ -0,0 +1,142 @@ +ACCESSION: MSBNK-UFZ-WANA0603155BE0PH +RECORD_TITLE: Norfloxacin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Norfloxacin +CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H18FN3O3 +CH$EXACT_MASS: 319.133219656 +CH$SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1 +CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) +CH$LINK: CAS 70458-96-7 +CH$LINK: CHEBI 100246 +CH$LINK: KEGG D00210 +CH$LINK: PUBCHEM CID:4539 +CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4380 +CH$LINK: COMPTOX DTXSID7037680 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.133 min +MS$FOCUSED_ION: BASE_PEAK 320.1416 +MS$FOCUSED_ION: PRECURSOR_M/Z 320.1405 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3012993.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0090000000-e3ac6305fde754bf0966 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -2.08 + 58.0651 C3H8N+ 1 58.0651 -1.2 + 70.0652 C4H8N+ 1 70.0651 0.78 + 164.0513 C9H7FNO+ 1 164.0506 4.16 + 172.0759 C11H10NO+ 1 172.0757 1.36 + 177.0826 C10H10FN2+ 1 177.0823 2.22 + 185.0713 C11H9N2O+ 2 185.0709 2.03 + 187.067 C11H8FN2+ 1 187.0666 2.27 + 191.0619 C10H8FN2O+ 1 191.0615 1.91 + 191.0747 C11H10FNO+ 1 191.0741 3.34 + 192.07 C10H9FN2O+ 1 192.0693 3.19 + 192.0821 C11H11FNO+ 1 192.0819 1.03 + 198.0669 C8H9FN3O2+ 3 198.0673 -2.1 + 199.0742 C11H9N3O+ 2 199.074 1.06 + 199.0863 C12H11N2O+ 1 199.0866 -1.41 + 201.1031 C12H13N2O+ 2 201.1022 4.16 + 203.062 C11H8FN2O+ 1 203.0615 2.6 + 204.0699 C11H9FN2O+ 1 204.0693 2.53 + 205.0777 C11H10FN2O+ 1 205.0772 2.6 + 206.0855 C11H11FN2O+ 1 206.085 2.46 + 207.0932 C11H12FN2O+ 1 207.0928 1.94 + 212.0821 C9H11FN3O2+ 3 212.083 -3.96 + 213.1029 C10H14FN2O2+ 2 213.1034 -2.23 + 214.0978 C12H12N3O+ 3 214.0975 1.36 + 215.0985 C13H12FN2+ 1 215.0979 2.69 + 217.0777 C12H10FN2O+ 1 217.0772 2.66 + 218.0854 C12H11FN2O+ 1 218.085 2.02 + 219.0934 C12H12FN2O+ 1 219.0928 2.51 + 220.1006 C12H13FN2O+ 2 220.1006 -0.33 + 227.1058 C13H13N3O+ 3 227.1053 2.33 + 227.1188 C11H16FN2O2+ 2 227.119 -1.03 + 230.0856 C13H11FN2O+ 1 230.085 2.67 + 231.057 C12H8FN2O2+ 1 231.0564 2.37 + 231.0939 C13H12FN2O+ 1 231.0928 4.78 + 233.109 C13H14FN2O+ 1 233.1085 2.4 + 241.1217 C11H16FN3O2+ 3 241.1221 -1.81 + 245.1093 C14H14FN2O+ 1 245.1085 3.56 + 247.1116 C13H14FN3O+ 2 247.1115 0.16 + 248.1196 C13H15FN3O+ 2 248.1194 0.78 + 256.145 C15H18N3O+ 2 256.1444 2.15 + 259.0886 C14H12FN2O2+ 1 259.0877 3.2 + 274.1356 C15H17FN3O+ 1 274.135 2.26 + 276.1513 C15H19FN3O+ 1 276.1507 2.15 + 277.0987 C14H14FN2O3+ 1 277.0983 1.48 + 282.1242 C16H16N3O2+ 2 282.1237 1.81 + 300.1348 C16H18N3O3+ 1 300.1343 1.79 + 302.1305 C16H17FN3O2+ 1 302.1299 1.98 + 320.1411 C16H19FN3O3+ 1 320.1405 1.86 +PK$NUM_PEAK: 48 +PK$PEAK: m/z int. rel.int. + 56.0494 4216 9 + 58.0651 2631.6 6 + 70.0652 23044.8 53 + 164.0513 4264.9 9 + 172.0759 6631 15 + 177.0826 5786.9 13 + 185.0713 12607.3 29 + 187.067 5122.3 11 + 191.0619 14129.2 32 + 191.0747 12215.3 28 + 192.07 6778.5 15 + 192.0821 3735.7 8 + 198.0669 2865.5 6 + 199.0742 3573.4 8 + 199.0863 1177.2 2 + 201.1031 2605.9 6 + 203.062 42729.7 99 + 204.0699 62685.5 146 + 205.0777 170730.5 398 + 206.0855 23046.4 53 + 207.0932 14067.2 32 + 212.0821 4345.6 10 + 213.1029 10536.5 24 + 214.0978 1505.4 3 + 215.0985 10180.5 23 + 217.0777 5082.8 11 + 218.0854 16311.3 38 + 219.0934 91735.9 214 + 220.1006 3339.1 7 + 227.1058 14861.7 34 + 227.1188 2098.4 4 + 230.0856 3117.1 7 + 231.057 21744.2 50 + 231.0939 5211.2 12 + 233.109 428090.5 999 + 241.1217 2535.6 5 + 245.1093 5017.4 11 + 247.1116 1781.2 4 + 248.1196 3280.3 7 + 256.145 31426.9 73 + 259.0886 5038.9 11 + 274.1356 8047 18 + 276.1513 40775.6 95 + 277.0987 2059.6 4 + 282.1242 16794 39 + 300.1348 7210.9 16 + 302.1305 67884.3 158 + 320.1411 41631.1 97 +// diff --git a/UFZ/MSBNK-UFZ-WANA0603213166PH.txt b/UFZ/MSBNK-UFZ-WANA0603213166PH.txt new file mode 100644 index 00000000000..d7dbf72186f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0603213166PH.txt @@ -0,0 +1,242 @@ +ACCESSION: MSBNK-UFZ-WANA0603213166PH +RECORD_TITLE: Norfloxacin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Norfloxacin +CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H18FN3O3 +CH$EXACT_MASS: 319.133219656 +CH$SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1 +CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) +CH$LINK: CAS 70458-96-7 +CH$LINK: CHEBI 100246 +CH$LINK: KEGG D00210 +CH$LINK: PUBCHEM CID:4539 +CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4380 +CH$LINK: COMPTOX DTXSID7037680 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.239 min +MS$FOCUSED_ION: BASE_PEAK 320.1411 +MS$FOCUSED_ION: PRECURSOR_M/Z 320.1405 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4081422 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0kai-0290000000-3c968d458b558e6ad663 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.86 + 58.065 C3H8N+ 1 58.0651 -2.27 + 70.065 C4H8N+ 1 70.0651 -1.63 + 71.0729 C4H9N+ 1 71.073 -0.7 + 116.0497 C8H6N+ 1 116.0495 2.13 + 130.0653 C9H8N+ 1 130.0651 1.46 + 135.048 C8H6FN+ 1 135.0479 0.91 + 136.0558 C8H7FN+ 1 136.0557 0.79 + 143.0604 C9H7N2+ 1 143.0604 0.14 + 144.0445 C9H6NO+ 1 144.0444 0.6 + 148.0558 C9H7FN+ 1 148.0557 0.36 + 149.0632 C9H8FN+ 1 149.0635 -2.52 + 155.0601 C10H7N2+ 1 155.0604 -1.62 + 156.0681 C10H8N2+ 1 156.0682 -0.34 + 157.0763 C10H9N2+ 1 157.076 1.5 + 158.0602 C10H8NO+ 1 158.06 1.04 + 161.0513 C9H6FN2+ 1 161.051 1.87 + 162.0352 C9H5FNO+ 1 162.035 1.52 + 162.0713 C10H9FN+ 1 162.0714 -0.51 + 163.0429 C9H6FNO+ 1 163.0428 0.68 + 163.0667 C9H8FN2+ 1 163.0666 0.36 + 163.0795 C10H10FN+ 1 163.0792 2.12 + 164.0508 C9H7FNO+ 1 164.0506 0.96 + 167.0598 C11H7N2+ 1 167.0604 -3.15 + 169.0754 C11H9N2+ 1 169.076 -3.46 + 171.0551 C10H7N2O+ 1 171.0553 -1.4 + 171.0919 C11H11N2+ 1 171.0917 1.23 + 172.0757 C11H10NO+ 1 172.0757 0.1 + 175.0669 C10H8FN2+ 1 175.0666 1.42 + 176.0507 C10H7FNO+ 1 176.0506 0.4 + 176.0745 C10H9FN2+ 1 176.0744 0.54 + 177.0586 C10H8FNO+ 1 177.0584 0.66 + 177.0823 C10H10FN2+ 1 177.0823 0.2 + 178.0538 C9H7FN2O+ 1 178.0537 0.59 + 178.0663 C10H9FNO+ 1 178.0663 0.23 + 178.0905 C10H11FN2+ 1 178.0901 2.51 + 179.0615 C9H8FN2O+ 1 179.0615 -0.01 + 179.0739 C10H10FNO+ 1 179.0741 -1.31 + 184.0633 C11H8N2O+ 1 184.0631 0.8 + 185.071 C11H9N2O+ 1 185.0709 0.55 + 186.0595 C11H7FN2+ 1 186.0588 4.15 + 187.0667 C11H8FN2+ 1 187.0666 0.7 + 188.0506 C11H7FNO+ 1 188.0506 -0.07 + 189.0459 C10H6FN2O+ 1 189.0459 0.11 + 189.0823 C11H10FN2+ 1 189.0823 0.22 + 190.0535 C10H7FN2O+ 2 190.0537 -1.09 + 190.0663 C11H9FNO+ 1 190.0663 0.42 + 190.0903 C11H11FN2+ 1 190.0901 1.43 + 191.0616 C10H8FN2O+ 1 191.0615 0.2 + 191.0742 C11H10FNO+ 1 191.0741 0.5 + 192.0691 C10H9FN2O+ 2 192.0693 -1.07 + 192.0823 C11H11FNO+ 1 192.0819 1.93 + 198.0664 C11H8N3O+ 2 198.0662 1.21 + 198.0787 C12H10N2O+ 1 198.0788 -0.12 + 198.1032 C12H12N3+ 3 198.1026 3.09 + 199.0743 C11H9N3O+ 2 199.074 1.44 + 199.0866 C12H11N2O+ 1 199.0866 0.12 + 200.081 C11H10N3O+ 1 200.0818 -4.28 + 202.0532 C11H7FN2O+ 2 202.0537 -2.39 + 202.0903 C12H11FN2+ 1 202.0901 1.34 + 203.0616 C11H8FN2O+ 1 203.0615 0.56 + 204.0694 C11H9FN2O+ 1 204.0693 0.34 + 204.1059 C12H13FN2+ 1 204.1057 0.67 + 205.0772 C11H10FN2O+ 1 205.0772 0.12 + 206.085 C11H11FN2O+ 1 206.085 0.2 + 206.0975 C12H13FNO+ 1 206.0976 -0.18 + 207.0928 C11H12FN2O+ 1 207.0928 -0.23 + 211.1102 C13H13N3+ 1 211.1104 -1.13 + 212.082 C12H10N3O+ 2 212.0818 0.79 + 213.1024 C13H13N2O+ 2 213.1022 0.64 + 215.0977 C13H12FN2+ 1 215.0979 -0.99 + 216.0701 C12H9FN2O+ 1 216.0693 3.58 + 217.0772 C12H10FN2O+ 1 217.0772 0.05 + 218.085 C12H11FN2O+ 1 218.085 -0.15 + 219.0928 C12H12FN2O+ 1 219.0928 -0.07 + 225.0906 C13H11N3O+ 3 225.0897 4.09 + 226.0974 C13H12N3O+ 1 226.0975 -0.31 + 226.1337 C14H16N3+ 1 226.1339 -0.69 + 227.1056 C13H13N3O+ 3 227.1053 1.11 + 228.113 C13H14N3O+ 1 228.1131 -0.56 + 230.0842 C13H11FN2O+ 2 230.085 -3.65 + 231.0565 C12H8FN2O2+ 1 231.0564 0.31 + 233.1085 C13H14FN2O+ 2 233.1085 0.02 + 245.0724 C13H10FN2O2+ 1 245.0721 1.29 + 249.0667 C12H10FN2O3+ 2 249.067 -1.32 + 253.0848 C14H11N3O2+ 3 253.0846 1.01 + 254.0924 C14H12N3O2+ 2 254.0924 0.17 + 254.1287 C15H16N3O+ 2 254.1288 -0.29 + 256.1444 C15H18N3O+ 2 256.1444 -0.22 + 259.0876 C14H12FN2O2+ 1 259.0877 -0.45 + 272.1026 C14H14N3O3+ 1 272.103 -1.21 + 274.1343 C15H17FN3O+ 1 274.135 -2.57 + 276.1509 C15H19FN3O+ 1 276.1507 0.77 + 282.1237 C16H16N3O2+ 2 282.1237 -0.19 + 292.1099 C14H15FN3O3+ 1 292.1092 2.43 + 300.1345 C16H18N3O3+ 1 300.1343 0.84 + 302.1299 C16H17FN3O2+ 1 302.1299 -0.18 + 320.1403 C16H19FN3O3+ 1 320.1405 -0.46 +PK$NUM_PEAK: 98 +PK$PEAK: m/z int. rel.int. + 56.0493 5961.5 22 + 58.065 3284.9 12 + 70.065 26438.5 100 + 71.0729 1311.3 5 + 116.0497 1911.7 7 + 130.0653 3399.1 12 + 135.048 2183.9 8 + 136.0558 3952.1 15 + 143.0604 1380.2 5 + 144.0445 3388.3 12 + 148.0558 3099.4 11 + 149.0632 925.1 3 + 155.0601 1460.6 5 + 156.0681 4617.7 17 + 157.0763 5144.6 19 + 158.0602 1687.4 6 + 161.0513 2013.3 7 + 162.0352 2926.4 11 + 162.0713 1179.3 4 + 163.0429 7181 27 + 163.0667 9181.9 35 + 163.0795 1825.5 6 + 164.0508 13390.3 51 + 167.0598 1569 5 + 169.0754 1444.2 5 + 171.0551 1661.3 6 + 171.0919 1867 7 + 172.0757 9005.1 34 + 175.0669 5149.4 19 + 176.0507 6245.2 23 + 176.0745 40653.9 155 + 177.0586 5776.5 22 + 177.0823 10194.6 38 + 178.0538 4850.7 18 + 178.0663 5814.9 22 + 178.0905 2237.1 8 + 179.0615 7710.2 29 + 179.0739 1581.8 6 + 184.0633 9659.2 36 + 185.071 36146.9 137 + 186.0595 3110.4 11 + 187.0667 13699.9 52 + 188.0506 4950.5 18 + 189.0459 5142.6 19 + 189.0823 6276.8 23 + 190.0535 5445.4 20 + 190.0663 15333 58 + 190.0903 2852.6 10 + 191.0616 36842.5 140 + 191.0742 19052 72 + 192.0691 7796.9 29 + 192.0823 3030.6 11 + 198.0664 4031.7 15 + 198.0787 6343.9 24 + 198.1032 2113.8 8 + 199.0743 4046.5 15 + 199.0866 2919.1 11 + 200.081 1833.1 6 + 202.0532 1449.1 5 + 202.0903 2847.7 10 + 203.0616 103530.4 394 + 204.0694 82644.4 315 + 204.1059 23413.5 89 + 205.0772 261977.7 999 + 206.085 19862.6 75 + 206.0975 1274.2 4 + 207.0928 11750.2 44 + 211.1102 3252.8 12 + 212.082 6270.2 23 + 213.1024 11095.1 42 + 215.0977 10730.3 40 + 216.0701 2756.7 10 + 217.0772 12089.7 46 + 218.085 33971.1 129 + 219.0928 84821.9 323 + 225.0906 1139.8 4 + 226.0974 11546.2 44 + 226.1337 2910.4 11 + 227.1056 8723 33 + 228.113 9825.7 37 + 230.0842 1676 6 + 231.0565 64492.7 245 + 233.1085 255573 974 + 245.0724 1891.3 7 + 249.0667 1308.9 4 + 253.0848 1859.5 7 + 254.0924 9255.2 35 + 254.1287 4411.6 16 + 256.1444 9671.4 36 + 259.0876 4820.6 18 + 272.1026 3341 12 + 274.1343 2446.2 9 + 276.1509 7246.5 27 + 282.1237 18963.2 72 + 292.1099 2159.3 8 + 300.1345 7350.3 28 + 302.1299 39300.9 149 + 320.1403 20100.3 76 +// diff --git a/UFZ/MSBNK-UFZ-WANA0603237762PH.txt b/UFZ/MSBNK-UFZ-WANA0603237762PH.txt new file mode 100644 index 00000000000..6adbf31ba00 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0603237762PH.txt @@ -0,0 +1,274 @@ +ACCESSION: MSBNK-UFZ-WANA0603237762PH +RECORD_TITLE: Norfloxacin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Norfloxacin +CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H18FN3O3 +CH$EXACT_MASS: 319.133219656 +CH$SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1 +CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) +CH$LINK: CAS 70458-96-7 +CH$LINK: CHEBI 100246 +CH$LINK: KEGG D00210 +CH$LINK: PUBCHEM CID:4539 +CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4380 +CH$LINK: COMPTOX DTXSID7037680 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.239 min +MS$FOCUSED_ION: BASE_PEAK 320.1411 +MS$FOCUSED_ION: PRECURSOR_M/Z 320.1405 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4081422 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0pc0-0690000000-e70cc147610ec33b44af +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.32 + 58.0649 C3H8N+ 1 58.0651 -4.64 + 70.065 C4H8N+ 1 70.0651 -1.08 + 71.0731 C4H9N+ 1 71.073 2.09 + 109.0449 C7H6F+ 1 109.0448 0.6 + 116.0496 C8H6N+ 1 116.0495 1.47 + 122.0401 C7H5FN+ 1 122.0401 0.06 + 129.0576 C9H7N+ 1 129.0573 2.18 + 130.0652 C9H8N+ 1 130.0651 0.41 + 134.0402 C8H5FN+ 1 134.0401 0.8 + 134.0601 C8H8NO+ 1 134.06 0.48 + 135.0479 C8H6FN+ 1 135.0479 0.12 + 136.0559 C8H7FN+ 1 136.0557 1.24 + 137.051 C7H6FN2+ 1 137.051 0.13 + 143.0606 C9H7N2+ 1 143.0604 1.74 + 143.0731 C10H9N+ 1 143.073 1.19 + 144.0444 C9H6NO+ 1 144.0444 0.17 + 144.0554 C8H6N3+ 1 144.0556 -1.54 + 146.0402 C9H5FN+ 1 146.0401 1.2 + 148.0558 C9H7FN+ 1 148.0557 0.77 + 149.0513 C8H6FN2+ 1 149.051 2.01 + 149.0638 C9H8FN+ 1 149.0635 1.68 + 150.059 C8H7FN2+ 1 150.0588 1.48 + 150.0718 C9H9FN+ 1 150.0714 3.09 + 151.043 C8H6FNO+ 1 151.0428 1.4 + 155.0604 C10H7N2+ 1 155.0604 0.16 + 156.0683 C10H8N2+ 1 156.0682 0.64 + 157.076 C10H9N2+ 1 157.076 0.14 + 158.0601 C10H8NO+ 1 158.06 0.36 + 160.0561 C10H7FN+ 1 160.0557 2.44 + 161.0511 C9H6FN2+ 1 161.051 1.11 + 161.0638 C10H8FN+ 1 161.0635 1.48 + 162.0352 C9H5FNO+ 1 162.035 1.71 + 162.059 C9H7FN2+ 1 162.0588 1.68 + 162.0716 C10H9FN+ 1 162.0714 1.38 + 163.043 C9H6FNO+ 1 163.0428 1.24 + 163.0668 C9H8FN2+ 1 163.0666 1.2 + 163.0789 C10H10FN+ 1 163.0792 -1.9 + 164.0507 C9H7FNO+ 1 164.0506 0.77 + 167.0604 C11H7N2+ 1 167.0604 0.42 + 169.0758 C11H9N2+ 1 169.076 -1.47 + 171.0556 C10H7N2O+ 2 171.0553 1.99 + 171.0917 C11H11N2+ 1 171.0917 0.34 + 172.0758 C11H10NO+ 1 172.0757 0.55 + 174.0588 C10H7FN2+ 1 174.0588 0.37 + 175.0668 C10H8FN2+ 1 175.0666 1.24 + 176.0508 C10H7FNO+ 1 176.0506 0.92 + 176.0746 C10H9FN2+ 1 176.0744 0.89 + 177.0586 C10H8FNO+ 1 177.0584 0.66 + 177.0823 C10H10FN2+ 1 177.0823 0.2 + 178.0539 C9H7FN2O+ 1 178.0537 1.36 + 178.0663 C10H9FNO+ 1 178.0663 0.23 + 178.0908 C10H11FN2+ 1 178.0901 3.88 + 179.0616 C9H8FN2O+ 1 179.0615 0.5 + 179.0744 C10H10FNO+ 1 179.0741 1.68 + 184.0633 C11H8N2O+ 2 184.0631 1.21 + 185.0711 C11H9N2O+ 1 185.0709 0.88 + 186.0591 C11H7FN2+ 1 186.0588 1.94 + 187.0667 C11H8FN2+ 1 187.0666 0.46 + 188.0507 C11H7FNO+ 1 188.0506 0.58 + 189.0459 C10H6FN2O+ 1 189.0459 0.19 + 189.0824 C11H10FN2+ 1 189.0823 0.95 + 190.0537 C10H7FN2O+ 1 190.0537 0.19 + 190.0665 C11H9FNO+ 1 190.0663 1.22 + 190.0903 C11H11FN2+ 1 190.0901 1.11 + 191.0617 C10H8FN2O+ 1 191.0615 0.75 + 191.0741 C11H10FNO+ 1 191.0741 0.02 + 192.0697 C10H9FN2O+ 1 192.0693 1.71 + 192.082 C11H11FNO+ 1 192.0819 0.18 + 197.0711 C12H9N2O+ 1 197.0709 0.57 + 198.0665 C11H8N3O+ 2 198.0662 1.51 + 198.0787 C12H10N2O+ 1 198.0788 -0.12 + 198.103 C12H12N3+ 3 198.1026 1.93 + 199.0741 C11H9N3O+ 1 199.074 0.67 + 199.0872 C12H11N2O+ 2 199.0866 2.95 + 200.0816 C11H10N3O+ 1 200.0818 -1.23 + 202.0536 C11H7FN2O+ 2 202.0537 -0.66 + 202.0901 C12H11FN2+ 1 202.0901 -0.1 + 203.0617 C11H8FN2O+ 1 203.0615 0.93 + 204.0695 C11H9FN2O+ 1 204.0693 0.71 + 204.106 C12H13FN2+ 1 204.1057 1.27 + 205.0773 C11H10FN2O+ 1 205.0772 0.64 + 206.085 C11H11FN2O+ 1 206.085 0.2 + 206.0976 C12H13FNO+ 1 206.0976 0.04 + 207.0929 C11H12FN2O+ 1 207.0928 0.28 + 211.1107 C13H13N3+ 3 211.1104 1.61 + 212.0818 C12H10N3O+ 1 212.0818 -0.36 + 213.1022 C13H13N2O+ 1 213.1022 -0.08 + 215.0977 C13H12FN2+ 1 215.0979 -0.85 + 216.0685 C12H9FN2O+ 2 216.0693 -3.77 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50 + 178.0539 10668.1 49 + 178.0663 10681.3 49 + 178.0908 1933.5 9 + 179.0616 10565.9 49 + 179.0744 2050.7 9 + 184.0633 11470.2 53 + 185.0711 50087 234 + 186.0591 3569 16 + 187.0667 17806.2 83 + 188.0507 8265.4 38 + 189.0459 8464 39 + 189.0824 19062.3 89 + 190.0537 8767.9 41 + 190.0665 19374.2 90 + 190.0903 2229 10 + 191.0617 48590.8 227 + 191.0741 18115.2 84 + 192.0697 6897.3 32 + 192.082 2899.4 13 + 197.0711 1375.6 6 + 198.0665 6162.9 28 + 198.0787 7057.2 33 + 198.103 2917.9 13 + 199.0741 3201.7 14 + 199.0872 2154 10 + 200.0816 2443 11 + 202.0536 2206.1 10 + 202.0901 3618.3 16 + 203.0617 138894 650 + 204.0695 62081.5 290 + 204.106 29269.6 137 + 205.0773 213423.4 999 + 206.085 12120.3 56 + 206.0976 1535.9 7 + 207.0929 6045.5 28 + 211.1107 3156 14 + 212.0818 4136.4 19 + 213.1022 7876.3 36 + 215.0977 5851.6 27 + 216.0685 2626.9 12 + 217.0773 13675.6 64 + 218.0851 30325.7 141 + 219.0929 45286.6 211 + 225.0897 1374.3 6 + 226.0977 11994.6 56 + 226.1341 1795.3 8 + 227.106 3638.2 17 + 228.1127 3576.1 16 + 230.0848 1428.6 6 + 231.0566 89080.1 416 + 233.1086 89491.6 418 + 245.0723 2660.5 12 + 249.0672 2701.4 12 + 253.0844 1369.6 6 + 254.0925 9123.5 42 + 254.129 2034.2 9 + 256.1446 1269.4 5 + 259.0874 2009 9 + 272.1027 1900.5 8 + 282.124 6634.9 31 + 292.1093 1671.2 7 + 300.1349 2244.9 10 + 302.1297 11026.9 51 + 320.1403 5896.8 27 +// diff --git a/UFZ/MSBNK-UFZ-WANA060325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA060325AF82PH.txt new file mode 100644 index 00000000000..e2b27c557ff --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA060325AF82PH.txt @@ -0,0 +1,238 @@ +ACCESSION: MSBNK-UFZ-WANA060325AF82PH +RECORD_TITLE: Norfloxacin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Norfloxacin +CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H18FN3O3 +CH$EXACT_MASS: 319.133219656 +CH$SMILES: CCN1C=C(C(O)=O)C(=O)C2=CC(F)=C(C=C12)N1CCNCC1 +CH$IUPAC: InChI=1S/C16H18FN3O3/c1-2-19-9-11(16(22)23)15(21)10-7-12(17)14(8-13(10)19)20-5-3-18-4-6-20/h7-9,18H,2-6H2,1H3,(H,22,23) +CH$LINK: CAS 70458-96-7 +CH$LINK: CHEBI 100246 +CH$LINK: KEGG D00210 +CH$LINK: PUBCHEM CID:4539 +CH$LINK: INCHIKEY OGJPXUAPXNRGGI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4380 +CH$LINK: COMPTOX DTXSID7037680 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.239 min +MS$FOCUSED_ION: BASE_PEAK 320.1411 +MS$FOCUSED_ION: PRECURSOR_M/Z 320.1405 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4081422 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0zi0-0960000000-925df568af18afcd304b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.25 + 58.0649 C3H8N+ 1 58.0651 -3.39 + 70.065 C4H8N+ 1 70.0651 -1.08 + 109.0449 C7H6F+ 1 109.0448 0.74 + 116.0496 C8H6N+ 1 116.0495 1.01 + 122.0402 C7H5FN+ 1 122.0401 1.06 + 129.0574 C9H7N+ 1 129.0573 0.53 + 130.0652 C9H8N+ 1 130.0651 0.64 + 134.0401 C8H5FN+ 1 134.0401 0.46 + 134.0603 C8H8NO+ 1 134.06 2.07 + 135.048 C8H6FN+ 1 135.0479 0.8 + 136.0558 C8H7FN+ 1 136.0557 0.68 + 137.051 C7H6FN2+ 1 137.051 0.36 + 143.0604 C9H7N2+ 1 143.0604 0.03 + 143.0728 C10H9N+ 1 143.073 -1.27 + 144.0447 C9H6NO+ 1 144.0444 2.08 + 144.0557 C8H6N3+ 1 144.0556 0.68 + 146.0398 C9H5FN+ 1 146.0401 -1.73 + 148.0558 C9H7FN+ 1 148.0557 0.87 + 149.0512 C8H6FN2+ 1 149.051 1.7 + 149.0638 C9H8FN+ 1 149.0635 1.68 + 150.0589 C8H7FN2+ 1 150.0588 0.97 + 150.0711 C9H9FN+ 1 150.0714 -1.59 + 151.0431 C8H6FNO+ 1 151.0428 1.91 + 155.0606 C10H7N2+ 1 155.0604 1.53 + 156.0684 C10H8N2+ 1 156.0682 1.03 + 157.0762 C10H9N2+ 1 157.076 1.3 + 158.0602 C10H8NO+ 1 158.06 1.04 + 160.0557 C10H7FN+ 1 160.0557 -0.04 + 161.0512 C9H6FN2+ 1 161.051 1.4 + 161.0638 C10H8FN+ 1 161.0635 1.66 + 162.0352 C9H5FNO+ 1 162.035 1.24 + 162.059 C9H7FN2+ 1 162.0588 1.21 + 162.0718 C10H9FN+ 1 162.0714 2.51 + 163.0429 C9H6FNO+ 1 163.0428 0.96 + 163.0668 C9H8FN2+ 1 163.0666 1.3 + 164.0508 C9H7FNO+ 1 164.0506 1.33 + 167.0604 C11H7N2+ 1 167.0604 -0.13 + 169.0767 C11H9N2+ 2 169.076 4.03 + 171.0551 C10H7N2O+ 1 171.0553 -1.22 + 171.0915 C11H11N2+ 1 171.0917 -1.09 + 172.0761 C11H10NO+ 2 172.0757 2.14 + 174.0588 C10H7FN2+ 1 174.0588 0.2 + 175.0668 C10H8FN2+ 1 175.0666 1.33 + 176.0507 C10H7FNO+ 1 176.0506 0.66 + 176.0746 C10H9FN2+ 1 176.0744 1.06 + 177.0585 C10H8FNO+ 1 177.0584 0.57 + 177.0824 C10H10FN2+ 1 177.0823 0.97 + 178.0539 C9H7FN2O+ 1 178.0537 1.1 + 178.0665 C10H9FNO+ 1 178.0663 1.08 + 178.0904 C10H11FN2+ 1 178.0901 1.74 + 179.0617 C9H8FN2O+ 1 179.0615 1.27 + 184.0632 C11H8N2O+ 1 184.0631 0.63 + 185.0711 C11H9N2O+ 1 185.0709 0.88 + 186.0588 C11H7FN2+ 1 186.0588 -0.12 + 187.0667 C11H8FN2+ 1 187.0666 0.79 + 188.0508 C11H7FNO+ 1 188.0506 1.06 + 189.0461 C10H6FN2O+ 1 189.0459 1.07 + 189.0825 C11H10FN2+ 1 189.0823 1.11 + 190.0536 C10H7FN2O+ 1 190.0537 -0.37 + 190.0665 C11H9FNO+ 1 190.0663 1.06 + 190.0902 C11H11FN2+ 1 190.0901 0.63 + 191.0617 C10H8FN2O+ 1 191.0615 0.75 + 191.0741 C11H10FNO+ 1 191.0741 0.26 + 192.0694 C10H9FN2O+ 1 192.0693 0.2 + 192.0825 C11H11FNO+ 1 192.0819 2.96 + 197.0702 C12H9N2O+ 1 197.0709 -3.53 + 198.0661 C11H8N3O+ 1 198.0662 -0.41 + 198.0788 C12H10N2O+ 1 198.0788 0.42 + 198.1026 C12H12N3+ 1 198.1026 -0.07 + 199.0869 C12H11N2O+ 2 199.0866 1.42 + 202.054 C11H7FN2O+ 1 202.0537 1.46 + 202.0905 C12H11FN2+ 1 202.0901 2.32 + 203.0617 C11H8FN2O+ 1 203.0615 0.93 + 204.0695 C11H9FN2O+ 1 204.0693 0.79 + 204.1059 C12H13FN2+ 1 204.1057 0.89 + 205.0773 C11H10FN2O+ 1 205.0772 0.64 + 206.0853 C11H11FN2O+ 1 206.085 1.61 + 207.0933 C11H12FN2O+ 1 207.0928 2.2 + 211.1101 C13H13N3+ 1 211.1104 -1.49 + 212.0821 C12H10N3O+ 3 212.0818 1.37 + 213.1025 C13H13N2O+ 2 213.1022 1.14 + 215.0981 C13H12FN2+ 1 215.0979 0.99 + 216.0698 C12H9FN2O+ 1 216.0693 1.95 + 217.0774 C12H10FN2O+ 1 217.0772 1.18 + 218.0851 C12H11FN2O+ 1 218.085 0.55 + 219.093 C12H12FN2O+ 1 219.0928 0.63 + 226.0978 C13H12N3O+ 3 226.0975 1.31 + 227.1056 C13H13N3O+ 3 227.1053 1.11 + 230.0851 C13H11FN2O+ 1 230.085 0.4 + 231.0566 C12H8FN2O2+ 1 231.0564 0.7 + 233.1086 C13H14FN2O+ 1 233.1085 0.61 + 245.0718 C13H10FN2O2+ 2 245.0721 -1.08 + 249.0675 C12H10FN2O3+ 1 249.067 2.05 + 254.0919 C14H12N3O2+ 1 254.0924 -2.05 + 302.131 C16H17FN3O2+ 1 302.1299 3.56 +PK$NUM_PEAK: 96 +PK$PEAK: m/z int. rel.int. + 56.0493 5401.8 36 + 58.0649 2433 16 + 70.065 13461.8 91 + 109.0449 4713.6 32 + 116.0496 9359.9 63 + 122.0402 4436.6 30 + 129.0574 3816.6 25 + 130.0652 12614.9 85 + 134.0401 5305.8 36 + 134.0603 3009.1 20 + 135.048 14661.5 99 + 136.0558 15303.9 104 + 137.051 2440.7 16 + 143.0604 4792.2 32 + 143.0728 2729.3 18 + 144.0447 5295.1 36 + 144.0557 4340.6 29 + 146.0398 2499.9 17 + 148.0558 25074.8 170 + 149.0512 4103.7 27 + 149.0638 5083.7 34 + 150.0589 2673 18 + 150.0711 2596.2 17 + 151.0431 4395.3 29 + 155.0606 7478.1 50 + 156.0684 20830.5 141 + 157.0762 10557 71 + 158.0602 4307.9 29 + 160.0557 3046.6 20 + 161.0512 5439.5 37 + 161.0638 4895.9 33 + 162.0352 21376.8 145 + 162.059 5604.8 38 + 162.0718 2632.5 17 + 163.0429 29762 202 + 163.0668 17180.7 116 + 164.0508 21289.8 144 + 167.0604 6415.6 43 + 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14887.7 101 + 218.0851 20425.4 138 + 219.093 19975.2 135 + 226.0978 8609.7 58 + 227.1056 1243.8 8 + 230.0851 1106.1 7 + 231.0566 89429.4 608 + 233.1086 21492.1 146 + 245.0718 2197.4 14 + 249.0675 3256.7 22 + 254.0919 3412 23 + 302.131 1392 9 +// diff --git a/UFZ/MSBNK-UFZ-WANA0608213166PH.txt b/UFZ/MSBNK-UFZ-WANA0608213166PH.txt new file mode 100644 index 00000000000..e767e8ad617 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0608213166PH.txt @@ -0,0 +1,128 @@ +ACCESSION: MSBNK-UFZ-WANA0608213166PH +RECORD_TITLE: Oxazepam; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Oxazepam +CH$NAME: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H11ClN2O2 +CH$EXACT_MASS: 286.050905272 +CH$SMILES: OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2 +CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +CH$LINK: CAS 604-75-1 +CH$LINK: CHEBI 7823 +CH$LINK: KEGG D00464 +CH$LINK: PUBCHEM CID:4616 +CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4455 +CH$LINK: COMPTOX DTXSID1021087 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.194 min +MS$FOCUSED_ION: BASE_PEAK 287.0591 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.0582 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17547636 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f6x-0980000000-7946e607589c3b5994b7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0387 C6H5+ 1 77.0386 1.27 + 79.0543 C6H7+ 1 79.0542 1.38 + 93.0574 C6H7N+ 1 93.0573 1.59 + 95.0497 C3H10ClN+ 1 95.0496 0.81 + 104.0496 C7H6N+ 1 104.0495 1.56 + 105.045 C6H5N2+ 1 105.0447 2.52 + 117.0452 C7H5N2+ 1 117.0447 3.7 + 118.0527 C7H6N2+ 1 118.0525 1.4 + 126.0107 C6H5ClN+ 1 126.0105 1.5 + 128.0263 C6H7ClN+ 1 128.0262 1.42 + 129.0449 C8H5N2+ 1 129.0447 1.5 + 138.0107 C7H5ClN+ 1 138.0105 1.65 + 139.006 C6H4ClN2+ 1 139.0058 1.65 + 152.0141 C7H5ClN2+ 1 152.0136 3.14 + 152.0617 C12H8+ 1 152.0621 -2.16 + 153.0216 C7H6ClN2+ 2 153.0214 1.62 + 156.0213 C7H7ClNO+ 2 156.0211 1.5 + 163.006 C8H4ClN2+ 2 163.0058 1.66 + 164.001 C10N2O+ 1 164.0005 3.16 + 166.0057 C8H5ClNO+ 2 166.0054 1.69 + 178.0653 C13H8N+ 1 178.0651 0.99 + 179.0008 C8H4ClN2O+ 2 179.0007 0.58 + 179.0737 C13H9N+ 1 179.073 4.22 + 180.0812 C13H10N+ 1 180.0808 2.34 + 181.0167 C8H6ClN2O+ 2 181.0163 1.84 + 181.089 C13H11N+ 1 181.0886 2.25 + 195.092 C13H11N2+ 1 195.0917 1.69 + 205.0762 C14H9N2+ 1 205.076 0.64 + 206.0843 C14H10N2+ 1 206.0838 2.12 + 207.0682 C11H12ClN2+ 2 207.0684 -0.72 + 214.0422 C13H9ClN+ 1 214.0418 1.9 + 216.0575 C13H11ClN+ 1 216.0575 0.2 + 224.0261 C14H7ClN+ 1 224.0262 -0.24 + 229.0531 C13H10ClN2+ 1 229.0527 1.55 + 231.0688 C13H12ClN2+ 1 231.0684 1.81 + 239.0381 C14H8ClN2+ 1 239.0371 4.34 + 240.0449 C14H9ClN2+ 1 240.0449 0.26 + 241.0531 C14H10ClN2+ 1 241.0527 1.66 + 242.0368 C14H9ClNO+ 1 242.0367 0.48 + 257.048 C14H10ClN2O+ 1 257.0476 1.52 + 269.0482 C15H10ClN2O+ 1 269.0476 2.16 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 77.0387 12001.2 8 + 79.0543 8789.8 6 + 93.0574 140970.9 97 + 95.0497 2536.8 1 + 104.0496 982981.3 682 + 105.045 6248.5 4 + 117.0452 2509.5 1 + 118.0527 27672 19 + 126.0107 14984.4 10 + 128.0263 273838.8 190 + 129.0449 5388.9 3 + 138.0107 62772.7 43 + 139.006 13688.9 9 + 152.0141 6157.4 4 + 152.0617 2854.6 1 + 153.0216 273369.2 189 + 156.0213 7891.7 5 + 163.006 295008.5 204 + 164.001 8531 5 + 166.0057 50734.3 35 + 178.0653 9073.1 6 + 179.0008 2584.7 1 + 179.0737 7160 4 + 180.0812 2784.4 1 + 181.0167 7368.5 5 + 181.089 4221.9 2 + 195.092 44491.8 30 + 205.0762 15225.3 10 + 206.0843 10597.7 7 + 207.0682 28186.6 19 + 214.0422 34689.8 24 + 216.0575 3193.9 2 + 224.0261 2385 1 + 229.0531 50410 35 + 231.0688 220656 153 + 239.0381 6563.2 4 + 240.0449 2758.4 1 + 241.0531 1438717.1 999 + 242.0368 8782 6 + 257.048 53330 37 + 269.0482 25800 17 +// diff --git a/UFZ/MSBNK-UFZ-WANA0608237762PH.txt b/UFZ/MSBNK-UFZ-WANA0608237762PH.txt new file mode 100644 index 00000000000..d721b4b65e2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0608237762PH.txt @@ -0,0 +1,134 @@ +ACCESSION: MSBNK-UFZ-WANA0608237762PH +RECORD_TITLE: Oxazepam; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Oxazepam +CH$NAME: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H11ClN2O2 +CH$EXACT_MASS: 286.050905272 +CH$SMILES: OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2 +CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +CH$LINK: CAS 604-75-1 +CH$LINK: CHEBI 7823 +CH$LINK: KEGG D00464 +CH$LINK: PUBCHEM CID:4616 +CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4455 +CH$LINK: COMPTOX DTXSID1021087 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.194 min +MS$FOCUSED_ION: BASE_PEAK 287.0591 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.0582 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17547636 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udl-1940000000-edd01ee0ca51230f894b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 1 77.0386 0.08 + 79.0542 C6H7+ 1 79.0542 -0.84 + 90.0342 C6H4N+ 1 90.0338 3.95 + 92.0496 C6H6N+ 1 92.0495 1.53 + 93.0574 C6H7N+ 1 93.0573 1.02 + 98.9998 C5H4Cl+ 1 98.9996 1.85 + 104.0496 C7H6N+ 1 104.0495 0.9 + 105.0447 C6H5N2+ 1 105.0447 -0.03 + 110.9998 C6H4Cl+ 1 110.9996 2.02 + 117.0448 C7H5N2+ 1 117.0447 0.5 + 118.0526 C7H6N2+ 1 118.0525 0.63 + 126.0106 C6H5ClN+ 2 126.0105 0.89 + 128.0263 C6H7ClN+ 2 128.0262 0.82 + 129.0448 C8H5N2+ 1 129.0447 0.91 + 138.0107 C7H5ClN+ 2 138.0105 1.09 + 139.0059 C6H4ClN2+ 2 139.0058 0.77 + 151.0543 C12H7+ 1 151.0542 0.66 + 152.014 C7H5ClN2+ 1 152.0136 2.74 + 152.062 C12H8+ 1 152.0621 -0.25 + 153.0215 C7H6ClN2+ 2 153.0214 0.92 + 156.0212 C7H7ClNO+ 2 156.0211 0.62 + 163.0059 C8H4ClN2+ 2 163.0058 1.01 + 164.0012 C10N2O+ 1 164.0005 3.9 + 166.0056 C8H5ClNO+ 2 166.0054 0.86 + 178.0652 C13H8N+ 1 178.0651 0.48 + 179.0005 C8H4ClN2O+ 2 179.0007 -0.79 + 179.0608 C12H7N2+ 1 179.0604 2.62 + 179.0733 C13H9N+ 1 179.073 2.09 + 180.081 C13H10N+ 1 180.0808 1.49 + 181.0164 C8H6ClN2O+ 2 181.0163 0.49 + 181.0891 C13H11N+ 1 181.0886 2.58 + 194.0839 C13H10N2+ 1 194.0838 0.2 + 195.0918 C13H11N2+ 1 195.0917 0.83 + 205.0762 C14H9N2+ 1 205.076 0.93 + 206.0841 C14H10N2+ 1 206.0838 1.09 + 214.042 C13H9ClN+ 1 214.0418 0.83 + 224.0257 C14H7ClN+ 1 224.0262 -1.87 + 229.0529 C13H10ClN2+ 1 229.0527 0.95 + 231.0685 C13H12ClN2+ 1 231.0684 0.56 + 239.0371 C14H8ClN2+ 1 239.0371 0 + 240.0459 C14H9ClN2+ 1 240.0449 4.39 + 241.0529 C14H10ClN2+ 1 241.0527 0.96 + 257.0479 C14H10ClN2O+ 1 257.0476 1.04 + 269.0484 C15H10ClN2O+ 1 269.0476 3.07 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 77.0386 14061.3 26 + 79.0542 7179.5 13 + 90.0342 1952.6 3 + 92.0496 1906.5 3 + 93.0574 104792.7 200 + 98.9998 2339.2 4 + 104.0496 523357.3 999 + 105.0447 11184.1 21 + 110.9998 2290.5 4 + 117.0448 3126.6 5 + 118.0526 33563.8 64 + 126.0106 16976.6 32 + 128.0263 90674.3 173 + 129.0448 2509.9 4 + 138.0107 48132.4 91 + 139.0059 23704.8 45 + 151.0543 3204.1 6 + 152.014 4498.7 8 + 152.062 4294.9 8 + 153.0215 124668.4 237 + 156.0212 1391.8 2 + 163.0059 199720.5 381 + 164.0012 20672 39 + 166.0056 14496.3 27 + 178.0652 7498.8 14 + 179.0005 3450.7 6 + 179.0608 1591.7 3 + 179.0733 8220.5 15 + 180.081 1889.6 3 + 181.0164 4399.6 8 + 181.0891 1363.4 2 + 194.0839 1257.1 2 + 195.0918 29182.3 55 + 205.0762 19965.1 38 + 206.0841 8660.8 16 + 214.042 20361.9 38 + 224.0257 1271.9 2 + 229.0529 38544.4 73 + 231.0685 30219.2 57 + 239.0371 4631.9 8 + 240.0459 1312.1 2 + 241.0529 467022.5 891 + 257.0479 23511.8 44 + 269.0484 2394 4 +// diff --git a/UFZ/MSBNK-UFZ-WANA060825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA060825AF82PH.txt new file mode 100644 index 00000000000..c737c71e985 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA060825AF82PH.txt @@ -0,0 +1,122 @@ +ACCESSION: MSBNK-UFZ-WANA060825AF82PH +RECORD_TITLE: Oxazepam; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Oxazepam +CH$NAME: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H11ClN2O2 +CH$EXACT_MASS: 286.050905272 +CH$SMILES: OC1N=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2 +CH$IUPAC: InChI=1S/C15H11ClN2O2/c16-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)18-15(20)14(19)17-12/h1-8,15,20H,(H,17,19) +CH$LINK: CAS 604-75-1 +CH$LINK: CHEBI 7823 +CH$LINK: KEGG D00464 +CH$LINK: PUBCHEM CID:4616 +CH$LINK: INCHIKEY ADIMAYPTOBDMTL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4455 +CH$LINK: COMPTOX DTXSID1021087 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.194 min +MS$FOCUSED_ION: BASE_PEAK 287.0591 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.0582 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17547636 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udl-1920000000-fa6190f47539d0c2270d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0388 C6H5+ 1 77.0386 3.25 + 79.0545 C6H7+ 1 79.0542 3.41 + 90.0342 C6H4N+ 1 90.0338 3.7 + 92.0496 C6H6N+ 1 92.0495 0.87 + 93.0576 C6H7N+ 1 93.0573 3.39 + 95.0495 C3H10ClN+ 2 95.0496 -1.2 + 98.9998 C5H4Cl+ 1 98.9996 2.46 + 104.0499 C7H6N+ 1 104.0495 3.62 + 105.0451 C6H5N2+ 1 105.0447 3.53 + 110.9999 C6H4Cl+ 1 110.9996 2.44 + 117.045 C7H5N2+ 1 117.0447 2.65 + 118.0529 C7H6N2+ 1 118.0525 3.15 + 126.011 C6H5ClN+ 1 126.0105 3.62 + 128.0266 C6H7ClN+ 1 128.0262 3.33 + 129.0451 C8H5N2+ 1 129.0447 2.92 + 138.011 C7H5ClN+ 1 138.0105 3.64 + 139.0063 C6H4ClN2+ 1 139.0058 3.62 + 151.0545 C12H7+ 1 151.0542 1.88 + 152.0138 C7H5ClN2+ 2 152.0136 1.34 + 152.0624 C12H8+ 1 152.0621 2.46 + 153.0219 C7H6ClN2+ 1 153.0214 3.41 + 163.0063 C8H4ClN2+ 1 163.0058 3.44 + 166.006 C8H5ClNO+ 1 166.0054 3.52 + 178.0657 C13H8N+ 1 178.0651 3.39 + 179.0014 C8H4ClN2O+ 1 179.0007 3.9 + 179.0605 C12H7N2+ 1 179.0604 0.58 + 179.0737 C13H9N+ 1 179.073 4.14 + 194.0847 C13H10N2+ 1 194.0838 4.53 + 195.0923 C13H11N2+ 1 195.0917 3.26 + 205.0767 C14H9N2+ 1 205.076 3.39 + 206.0846 C14H10N2+ 1 206.0838 3.45 + 207.0683 C11H12ClN2+ 2 207.0684 -0.43 + 214.0425 C13H9ClN+ 1 214.0418 3.04 + 229.0533 C13H10ClN2+ 1 229.0527 2.75 + 231.0684 C13H12ClN2+ 1 231.0684 0.16 + 239.0379 C14H8ClN2+ 1 239.0371 3.38 + 241.0535 C14H10ClN2+ 1 241.0527 3.11 + 257.0485 C14H10ClN2O+ 1 257.0476 3.3 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 77.0388 18843.3 66 + 79.0545 3852.9 13 + 90.0342 3877.1 13 + 92.0496 1476.8 5 + 93.0576 58460.2 205 + 95.0495 4011.5 14 + 98.9998 3488.2 12 + 104.0499 284791.9 999 + 105.0451 16150 56 + 110.9999 2239 7 + 117.045 3267.6 11 + 118.0529 31178 109 + 126.011 13205.8 46 + 128.0266 28481.9 99 + 129.0451 2233.6 7 + 138.011 26187.2 91 + 139.0063 24964.4 87 + 151.0545 3716.4 13 + 152.0138 2526.7 8 + 152.0624 4270.6 14 + 153.0219 46288 162 + 163.0063 114995.7 403 + 166.006 3779.7 13 + 178.0657 7764 27 + 179.0014 2794.7 9 + 179.0605 1612.3 5 + 179.0737 8053.8 28 + 194.0847 4363.5 15 + 195.0923 16881 59 + 205.0767 17266.7 60 + 206.0846 4807.3 16 + 207.0683 3511.2 12 + 214.0425 9537.1 33 + 229.0533 26326.6 92 + 231.0684 2901.1 10 + 239.0379 3810.6 13 + 241.0535 132904.1 466 + 257.0485 9025.2 31 +// diff --git a/UFZ/MSBNK-UFZ-WANA061301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA061301AD6CPH.txt new file mode 100644 index 00000000000..4f12b64f457 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA061301AD6CPH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA061301AD6CPH +RECORD_TITLE: Promethazin; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Promethazin +CH$NAME: Promethazine +CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H20N2S +CH$EXACT_MASS: 284.13471964 +CH$SMILES: CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C +CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 +CH$LINK: CAS 58-33-3 +CH$LINK: CHEBI 8461 +CH$LINK: KEGG C07404 +CH$LINK: PUBCHEM CID:4927 +CH$LINK: INCHIKEY PWWVAXIEGOYWEE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4758 +CH$LINK: COMPTOX DTXSID7023518 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.126 min +MS$FOCUSED_ION: BASE_PEAK 285.1425 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.142 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4274956.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0090000000-e470e6bb5d594d833a97 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0962 C5H12N+ 1 86.0964 -2.94 + 240.0837 C15H14NS+ 1 240.0841 -1.79 + 285.1413 C17H21N2S+ 1 285.142 -2.36 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 86.0962 140466.2 111 + 240.0837 10453 8 + 285.1413 1261530 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA061303B085PH.txt b/UFZ/MSBNK-UFZ-WANA061303B085PH.txt new file mode 100644 index 00000000000..44715107706 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA061303B085PH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA061303B085PH +RECORD_TITLE: Promethazin; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Promethazin +CH$NAME: Promethazine +CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H20N2S +CH$EXACT_MASS: 284.13471964 +CH$SMILES: CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C +CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 +CH$LINK: CAS 58-33-3 +CH$LINK: CHEBI 8461 +CH$LINK: KEGG C07404 +CH$LINK: PUBCHEM CID:4927 +CH$LINK: INCHIKEY PWWVAXIEGOYWEE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4758 +CH$LINK: COMPTOX DTXSID7023518 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.126 min +MS$FOCUSED_ION: BASE_PEAK 285.1425 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.142 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4274956.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-9080000000-5607105755f9df66507c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0962 C5H12N+ 1 86.0964 -2.85 + 198.0368 C12H8NS+ 1 198.0372 -1.85 + 240.0837 C15H14NS+ 1 240.0841 -2.04 + 285.1414 C17H21N2S+ 1 285.142 -2.15 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 86.0962 2410365.5 999 + 198.0368 185233.7 76 + 240.0837 217273.4 90 + 285.1414 1967933 815 +// diff --git a/UFZ/MSBNK-UFZ-WANA061305070APH.txt b/UFZ/MSBNK-UFZ-WANA061305070APH.txt new file mode 100644 index 00000000000..1a827123b82 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA061305070APH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA061305070APH +RECORD_TITLE: Promethazin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Promethazin +CH$NAME: Promethazine +CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H20N2S +CH$EXACT_MASS: 284.13471964 +CH$SMILES: CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C +CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 +CH$LINK: CAS 58-33-3 +CH$LINK: CHEBI 8461 +CH$LINK: KEGG C07404 +CH$LINK: PUBCHEM CID:4927 +CH$LINK: INCHIKEY PWWVAXIEGOYWEE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4758 +CH$LINK: COMPTOX DTXSID7023518 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.126 min +MS$FOCUSED_ION: BASE_PEAK 285.1425 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.142 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4274956.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-9110000000-7e779b4a3ee25db51ab7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0727 C4H9N+ 1 71.073 -3.44 + 84.0804 C5H10N+ 1 84.0808 -4.08 + 86.0962 C5H12N+ 1 86.0964 -2.59 + 198.0369 C12H8NS+ 1 198.0372 -1.47 + 240.0837 C15H14NS+ 1 240.0841 -1.66 + 285.1415 C17H21N2S+ 1 285.142 -1.72 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 71.0727 28147.3 4 + 84.0804 10546.6 1 + 86.0962 5882056.5 999 + 198.0369 988476.2 167 + 240.0837 526384.6 89 + 285.1415 542226.6 92 +// diff --git a/UFZ/MSBNK-UFZ-WANA061311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA061311C9CFPH.txt new file mode 100644 index 00000000000..aed5635bb05 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA061311C9CFPH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA061311C9CFPH +RECORD_TITLE: Promethazin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Promethazin +CH$NAME: Promethazine +CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H20N2S +CH$EXACT_MASS: 284.13471964 +CH$SMILES: CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C +CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 +CH$LINK: CAS 58-33-3 +CH$LINK: CHEBI 8461 +CH$LINK: KEGG C07404 +CH$LINK: PUBCHEM CID:4927 +CH$LINK: INCHIKEY PWWVAXIEGOYWEE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4758 +CH$LINK: COMPTOX DTXSID7023518 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.263 min +MS$FOCUSED_ION: BASE_PEAK 285.1423 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.142 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6471145.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-9200000000-569134010e2fd6ea01c6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0728 C4H9N+ 1 71.073 -2.19 + 84.0807 C5H10N+ 1 84.0808 -0.64 + 86.0963 C5H12N+ 1 86.0964 -1.14 + 162.0369 C9H8NS+ 1 162.0372 -1.91 + 198.0371 C12H8NS+ 1 198.0372 -0.72 + 225.0611 C14H11NS+ 1 225.0607 2 + 240.0839 C15H14NS+ 1 240.0841 -0.94 + 285.1418 C17H21N2S+ 1 285.142 -0.51 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 71.0728 7515.1 6 + 84.0807 2064.3 1 + 86.0963 1137766.5 999 + 162.0369 2209.3 1 + 198.0371 292992.2 257 + 225.0611 1610.1 1 + 240.0839 99083.6 86 + 285.1418 9038.5 7 +// diff --git a/UFZ/MSBNK-UFZ-WANA061313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA061313D9F1PH.txt new file mode 100644 index 00000000000..6fb47066641 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA061313D9F1PH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA061313D9F1PH +RECORD_TITLE: Promethazin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Promethazin +CH$NAME: Promethazine +CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H20N2S +CH$EXACT_MASS: 284.13471964 +CH$SMILES: CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C +CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 +CH$LINK: CAS 58-33-3 +CH$LINK: CHEBI 8461 +CH$LINK: KEGG C07404 +CH$LINK: PUBCHEM CID:4927 +CH$LINK: INCHIKEY PWWVAXIEGOYWEE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4758 +CH$LINK: COMPTOX DTXSID7023518 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.263 min +MS$FOCUSED_ION: BASE_PEAK 285.1423 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.142 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6471145.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-9200000000-11818dbafe4fc25e7ad0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0729 C4H9N+ 1 71.073 -0.79 + 84.0808 C5H10N+ 1 84.0808 0.45 + 86.0964 C5H12N+ 1 86.0964 0.28 + 105.0701 C8H9+ 1 105.0699 2.19 + 162.0372 C9H8NS+ 1 162.0372 0.26 + 198.0373 C12H8NS+ 1 198.0372 0.44 + 206.0968 C15H12N+ 1 206.0964 1.62 + 207.1043 C15H13N+ 1 207.1043 0.08 + 225.0608 C14H11NS+ 1 225.0607 0.78 + 240.0842 C15H14NS+ 1 240.0841 0.08 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 71.0729 8749.8 10 + 84.0808 1577.1 1 + 86.0964 802071 999 + 105.0701 1845 2 + 162.0372 9174.9 11 + 198.0373 237950.2 296 + 206.0968 1696.8 2 + 207.1043 3963.6 4 + 225.0608 8126.9 10 + 240.0842 58212.5 72 +// diff --git a/UFZ/MSBNK-UFZ-WANA0613155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0613155BE0PH.txt new file mode 100644 index 00000000000..9d70c42de30 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0613155BE0PH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA0613155BE0PH +RECORD_TITLE: Promethazin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Promethazin +CH$NAME: Promethazine +CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H20N2S +CH$EXACT_MASS: 284.13471964 +CH$SMILES: CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C +CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 +CH$LINK: CAS 58-33-3 +CH$LINK: CHEBI 8461 +CH$LINK: KEGG C07404 +CH$LINK: PUBCHEM CID:4927 +CH$LINK: INCHIKEY PWWVAXIEGOYWEE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4758 +CH$LINK: COMPTOX DTXSID7023518 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.263 min +MS$FOCUSED_ION: BASE_PEAK 285.1423 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.142 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6471145.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-9300000000-9c1c9241d85156f09797 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0729 C4H9N+ 1 71.073 -0.26 + 84.081 C5H10N+ 1 84.0808 2.36 + 86.0965 C5H12N+ 1 86.0964 1.08 + 105.07 C8H9+ 1 105.0699 1.1 + 162.0374 C9H8NS+ 1 162.0372 1.01 + 198.0374 C12H8NS+ 1 198.0372 0.97 + 206.0966 C15H12N+ 1 206.0964 0.73 + 207.1047 C15H13N+ 1 207.1043 2.29 + 225.0609 C14H11NS+ 1 225.0607 0.91 + 240.0843 C15H14NS+ 1 240.0841 0.46 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 71.0729 20065.8 34 + 84.081 4579.8 7 + 86.0965 584604.4 999 + 105.07 5317.3 9 + 162.0374 11873.4 20 + 198.0374 211126.1 360 + 206.0966 3200.4 5 + 207.1047 5845.3 9 + 225.0609 12784.9 21 + 240.0843 21842.3 37 +// diff --git a/UFZ/MSBNK-UFZ-WANA0613213166PH.txt b/UFZ/MSBNK-UFZ-WANA0613213166PH.txt new file mode 100644 index 00000000000..800ccc0d687 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0613213166PH.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-UFZ-WANA0613213166PH +RECORD_TITLE: Promethazin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Promethazin +CH$NAME: Promethazine +CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H20N2S +CH$EXACT_MASS: 284.13471964 +CH$SMILES: CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C +CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 +CH$LINK: CAS 58-33-3 +CH$LINK: CHEBI 8461 +CH$LINK: KEGG C07404 +CH$LINK: PUBCHEM CID:4927 +CH$LINK: INCHIKEY PWWVAXIEGOYWEE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4758 +CH$LINK: COMPTOX DTXSID7023518 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.146 min +MS$FOCUSED_ION: BASE_PEAK 285.142 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.142 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19886328 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-9400000000-8791a65692397e58bc13 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0648 C4H8N+ 1 70.0651 -4.57 + 71.0726 C4H9N+ 1 71.073 -4.99 + 84.0805 C5H10N+ 1 84.0808 -3.24 + 86.0961 C5H12N+ 1 86.0964 -3.87 + 105.0695 C8H9+ 1 105.0699 -3.64 + 106.0647 C7H8N+ 1 106.0651 -3.87 + 109.0103 C6H5S+ 1 109.0106 -3.53 + 130.0649 C9H8N+ 1 130.0651 -1.82 + 131.0723 C9H9N+ 1 131.073 -4.83 + 136.0211 C7H6NS+ 1 136.0215 -3.41 + 148.0213 C8H6NS+ 1 148.0215 -1.86 + 154.0645 C11H8N+ 1 154.0651 -4.01 + 162.0367 C9H8NS+ 1 162.0372 -3.28 + 180.0806 C13H10N+ 1 180.0808 -1.22 + 193.0894 C14H11N+ 1 193.0886 4.13 + 197.0286 C12H7NS+ 1 197.0294 -3.98 + 198.0366 C12H8NS+ 1 198.0372 -3.11 + 206.0958 C15H12N+ 1 206.0964 -3 + 207.1038 C15H13N+ 1 207.1043 -2.24 + 208.1119 C15H14N+ 1 208.1121 -0.68 + 224.0523 C14H10NS+ 1 224.0528 -2.44 + 225.0599 C14H11NS+ 1 225.0607 -3.51 + 240.0834 C15H14NS+ 1 240.0841 -2.96 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 70.0648 10888.1 2 + 71.0726 477241.1 92 + 84.0805 72782 14 + 86.0961 5168353 999 + 105.0695 89314.3 17 + 106.0647 11629 2 + 109.0103 14889.2 2 + 130.0649 10756.7 2 + 131.0723 10748.2 2 + 136.0211 29634.6 5 + 148.0213 10792.8 2 + 154.0645 28209 5 + 162.0367 126893.9 24 + 180.0806 7520.6 1 + 193.0894 5289.9 1 + 197.0286 7495.5 1 + 198.0366 2305026.8 445 + 206.0958 67097.3 12 + 207.1038 54038.7 10 + 208.1119 16869 3 + 224.0523 51931.4 10 + 225.0599 174838.4 33 + 240.0834 87823.6 16 +// diff --git a/UFZ/MSBNK-UFZ-WANA0613237762PH.txt b/UFZ/MSBNK-UFZ-WANA0613237762PH.txt new file mode 100644 index 00000000000..b4486aa6065 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0613237762PH.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-UFZ-WANA0613237762PH +RECORD_TITLE: Promethazin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Promethazin +CH$NAME: Promethazine +CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H20N2S +CH$EXACT_MASS: 284.13471964 +CH$SMILES: CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C +CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 +CH$LINK: CAS 58-33-3 +CH$LINK: CHEBI 8461 +CH$LINK: KEGG C07404 +CH$LINK: PUBCHEM CID:4927 +CH$LINK: INCHIKEY PWWVAXIEGOYWEE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4758 +CH$LINK: COMPTOX DTXSID7023518 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.146 min +MS$FOCUSED_ION: BASE_PEAK 285.142 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.142 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19886328 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000j-9400000000-72fd3fa43fc15cdfb98e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0649 C4H8N+ 1 70.0651 -3.59 + 71.0726 C4H9N+ 1 71.073 -4.99 + 84.0805 C5H10N+ 1 84.0808 -3.15 + 86.0961 C5H12N+ 1 86.0964 -3.69 + 91.0539 C7H7+ 1 91.0542 -3.67 + 105.0695 C8H9+ 1 105.0699 -3.57 + 109.0103 C6H5S+ 1 109.0106 -2.97 + 124.0212 C6H6NS+ 1 124.0215 -2.46 + 130.0647 C9H8N+ 1 130.0651 -3.23 + 131.0727 C9H9N+ 1 131.073 -1.57 + 136.0211 C7H6NS+ 1 136.0215 -3.19 + 148.021 C8H6NS+ 1 148.0215 -3.51 + 154.0646 C11H8N+ 1 154.0651 -3.12 + 162.0367 C9H8NS+ 1 162.0372 -3.19 + 166.0647 C12H8N+ 1 166.0651 -2.27 + 167.0734 C12H9N+ 1 167.073 2.41 + 171.0258 C11H7S+ 1 171.0263 -2.65 + 180.0802 C13H10N+ 1 180.0808 -3.42 + 193.088 C14H11N+ 1 193.0886 -2.9 + 197.0288 C12H7NS+ 1 197.0294 -2.9 + 198.0366 C12H8NS+ 1 198.0372 -2.88 + 206.0958 C15H12N+ 1 206.0964 -3.22 + 207.1039 C15H13N+ 1 207.1043 -1.87 + 208.1114 C15H14N+ 1 208.1121 -3.32 + 212.0523 C13H10NS+ 1 212.0528 -2.37 + 224.0522 C14H10NS+ 1 224.0528 -2.71 + 225.06 C14H11NS+ 1 225.0607 -2.9 + 240.0841 C15H14NS+ 1 240.0841 -0.03 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 70.0649 18095.2 3 + 71.0726 965714.4 212 + 84.0805 121732.8 26 + 86.0961 4543276.5 999 + 91.0539 8309.3 1 + 105.0695 126055 27 + 109.0103 27679 6 + 124.0212 6295.3 1 + 130.0647 22774.8 5 + 131.0727 11185.6 2 + 136.0211 23161.2 5 + 148.021 11626.2 2 + 154.0646 152842.6 33 + 162.0367 110636.6 24 + 166.0647 20226.2 4 + 167.0734 6230.2 1 + 171.0258 39491.7 8 + 180.0802 8204.5 1 + 193.088 29222.3 6 + 197.0288 32019.1 7 + 198.0366 2459107.5 540 + 206.0958 111760.5 24 + 207.1039 42469.8 9 + 208.1114 14996.3 3 + 212.0523 9311.9 2 + 224.0522 116834.7 25 + 225.06 145919.4 32 + 240.0841 24775.5 5 +// diff --git a/UFZ/MSBNK-UFZ-WANA061325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA061325AF82PH.txt new file mode 100644 index 00000000000..75d0d6546ab --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA061325AF82PH.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-UFZ-WANA061325AF82PH +RECORD_TITLE: Promethazin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Promethazin +CH$NAME: Promethazine +CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H20N2S +CH$EXACT_MASS: 284.13471964 +CH$SMILES: CC(CN1C2=CC=CC=C2SC2=CC=CC=C12)N(C)C +CH$IUPAC: InChI=1S/C17H20N2S/c1-13(18(2)3)12-19-14-8-4-6-10-16(14)20-17-11-7-5-9-15(17)19/h4-11,13H,12H2,1-3H3 +CH$LINK: CAS 58-33-3 +CH$LINK: CHEBI 8461 +CH$LINK: KEGG C07404 +CH$LINK: PUBCHEM CID:4927 +CH$LINK: INCHIKEY PWWVAXIEGOYWEE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4758 +CH$LINK: COMPTOX DTXSID7023518 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.146 min +MS$FOCUSED_ION: BASE_PEAK 285.142 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.142 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19886328 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000j-9500000000-e549c4945dfdf18ca514 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0648 C4H8N+ 1 70.0651 -4.89 + 71.0726 C4H9N+ 1 71.073 -4.88 + 84.0805 C5H10N+ 1 84.0808 -2.96 + 86.0961 C5H12N+ 1 86.0964 -3.52 + 91.054 C7H7+ 1 91.0542 -2.08 + 105.0695 C8H9+ 1 105.0699 -3.13 + 106.0649 C7H8N+ 1 106.0651 -2 + 109.0104 C6H5S+ 1 109.0106 -2.62 + 124.0214 C6H6NS+ 1 124.0215 -1.04 + 130.0647 C9H8N+ 1 130.0651 -3.46 + 131.0725 C9H9N+ 1 131.073 -3.78 + 136.021 C7H6NS+ 1 136.0215 -3.97 + 148.0213 C8H6NS+ 1 148.0215 -1.96 + 154.0647 C11H8N+ 1 154.0651 -3.02 + 162.0367 C9H8NS+ 1 162.0372 -3.19 + 166.0647 C12H8N+ 1 166.0651 -2.73 + 167.0724 C12H9N+ 1 167.073 -3.44 + 171.0259 C11H7S+ 1 171.0263 -2.56 + 180.0808 C13H10N+ 1 180.0808 -0.03 + 193.0882 C14H11N+ 1 193.0886 -2.19 + 197.0288 C12H7NS+ 1 197.0294 -2.82 + 198.0366 C12H8NS+ 1 198.0372 -2.8 + 206.0958 C15H12N+ 1 206.0964 -3.22 + 207.1036 C15H13N+ 1 207.1043 -2.9 + 208.1114 C15H14N+ 1 208.1121 -3.4 + 212.0519 C13H10NS+ 1 212.0528 -4.32 + 224.0522 C14H10NS+ 1 224.0528 -2.78 + 225.0601 C14H11NS+ 1 225.0607 -2.42 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 70.0648 32341.4 9 + 71.0726 1368165.8 403 + 84.0805 151732.3 44 + 86.0961 3387923 999 + 91.054 12961.8 3 + 105.0695 108174.8 31 + 106.0649 6742.4 1 + 109.0104 42232.2 12 + 124.0214 10673.4 3 + 130.0647 27818.2 8 + 131.0725 8599 2 + 136.021 23944.6 7 + 148.0213 9837.7 2 + 154.0647 356391.9 105 + 162.0367 62098.3 18 + 166.0647 60056.6 17 + 167.0724 22094.7 6 + 171.0259 94367.3 27 + 180.0808 13367.4 3 + 193.0882 49528.1 14 + 197.0288 94098.6 27 + 198.0366 2042613.9 602 + 206.0958 110699.8 32 + 207.1036 16918.6 4 + 208.1114 8999.8 2 + 212.0519 6287.3 1 + 224.0522 144762 42 + 225.0601 90416.7 26 +// diff --git a/UFZ/MSBNK-UFZ-WANA061501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA061501AD6CPH.txt new file mode 100644 index 00000000000..73ad677dc05 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA061501AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA061501AD6CPH +RECORD_TITLE: Risperidone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Risperidone +CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27FN4O2 +CH$EXACT_MASS: 410.211804324 +CH$SMILES: CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1 +CH$IUPAC: InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 +CH$LINK: CAS 106266-06-2 +CH$LINK: CHEBI 8871 +CH$LINK: KEGG D00426 +CH$LINK: PUBCHEM CID:5073 +CH$LINK: INCHIKEY RAPZEAPATHNIPO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4895 +CH$LINK: COMPTOX DTXSID8045193 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.978 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.2191 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 716604.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0000900000-7d4b5639afd0828f13c1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 191.118 C11H15N2O+ 1 191.1179 0.5 + 411.2191 C23H28FN4O2+ 1 411.2191 0.04 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 191.118 7355.3 18 + 411.2191 396529.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA061503B085PH.txt b/UFZ/MSBNK-UFZ-WANA061503B085PH.txt new file mode 100644 index 00000000000..6617382bf75 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA061503B085PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA061503B085PH +RECORD_TITLE: Risperidone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Risperidone +CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27FN4O2 +CH$EXACT_MASS: 410.211804324 +CH$SMILES: CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1 +CH$IUPAC: InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 +CH$LINK: CAS 106266-06-2 +CH$LINK: CHEBI 8871 +CH$LINK: KEGG D00426 +CH$LINK: PUBCHEM CID:5073 +CH$LINK: INCHIKEY RAPZEAPATHNIPO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4895 +CH$LINK: COMPTOX DTXSID8045193 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.978 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.2191 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 716604.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0100900000-57ca11bb65a3f4cc96d1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 191.1179 C11H15N2O+ 1 191.1179 -0.06 + 411.2187 C23H28FN4O2+ 1 411.2191 -0.92 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 191.1179 453754.4 201 + 411.2187 2254819 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA061505070APH.txt b/UFZ/MSBNK-UFZ-WANA061505070APH.txt new file mode 100644 index 00000000000..61386893298 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA061505070APH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA061505070APH +RECORD_TITLE: Risperidone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Risperidone +CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27FN4O2 +CH$EXACT_MASS: 410.211804324 +CH$SMILES: CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1 +CH$IUPAC: InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 +CH$LINK: CAS 106266-06-2 +CH$LINK: CHEBI 8871 +CH$LINK: KEGG D00426 +CH$LINK: PUBCHEM CID:5073 +CH$LINK: INCHIKEY RAPZEAPATHNIPO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4895 +CH$LINK: COMPTOX DTXSID8045193 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.978 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.2191 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 716604.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900200000-2be2689effd7d45470d3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 169.0199 C10H2FN2+ 1 169.0197 1.71 + 191.1179 C11H15N2O+ 1 191.1179 0.18 + 411.2188 C23H28FN4O2+ 1 411.2191 -0.77 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 169.0199 21218.4 1 + 191.1179 11091677 999 + 411.2188 2550914.5 229 +// diff --git a/UFZ/MSBNK-UFZ-WANA061511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA061511C9CFPH.txt new file mode 100644 index 00000000000..e68677254dd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA061511C9CFPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA061511C9CFPH +RECORD_TITLE: Risperidone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Risperidone +CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27FN4O2 +CH$EXACT_MASS: 410.211804324 +CH$SMILES: CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1 +CH$IUPAC: InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 +CH$LINK: CAS 106266-06-2 +CH$LINK: CHEBI 8871 +CH$LINK: KEGG D00426 +CH$LINK: PUBCHEM CID:5073 +CH$LINK: INCHIKEY RAPZEAPATHNIPO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4895 +CH$LINK: COMPTOX DTXSID8045193 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.026 min +MS$FOCUSED_ION: BASE_PEAK 411.2202 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.2191 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 49635068 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-bbb52fafd4663ce08fd3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 191.1179 C11H15N2O+ 1 191.1179 0.28 + 411.2187 C23H28FN4O2+ 1 411.2191 -1.03 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 191.1179 37705808 999 + 411.2187 944409.4 25 +// diff --git a/UFZ/MSBNK-UFZ-WANA061513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA061513D9F1PH.txt new file mode 100644 index 00000000000..87f678cd26c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA061513D9F1PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA061513D9F1PH +RECORD_TITLE: Risperidone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Risperidone +CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27FN4O2 +CH$EXACT_MASS: 410.211804324 +CH$SMILES: CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1 +CH$IUPAC: InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 +CH$LINK: CAS 106266-06-2 +CH$LINK: CHEBI 8871 +CH$LINK: KEGG D00426 +CH$LINK: PUBCHEM CID:5073 +CH$LINK: INCHIKEY RAPZEAPATHNIPO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4895 +CH$LINK: COMPTOX DTXSID8045193 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.026 min +MS$FOCUSED_ION: BASE_PEAK 411.2202 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.2191 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 49635068 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-5f47cdb736c4eedce08e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 110.0602 C6H8NO+ 2 110.06 1.27 + 191.1179 C11H15N2O+ 1 191.1179 0.04 + 411.2197 C23H28FN4O2+ 1 411.2191 1.5 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 110.0602 59381.9 1 + 191.1179 34786488 999 + 411.2197 39539.7 1 +// diff --git a/UFZ/MSBNK-UFZ-WANA0615155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0615155BE0PH.txt new file mode 100644 index 00000000000..4a03b95c472 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0615155BE0PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA0615155BE0PH +RECORD_TITLE: Risperidone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Risperidone +CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27FN4O2 +CH$EXACT_MASS: 410.211804324 +CH$SMILES: CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1 +CH$IUPAC: InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 +CH$LINK: CAS 106266-06-2 +CH$LINK: CHEBI 8871 +CH$LINK: KEGG D00426 +CH$LINK: PUBCHEM CID:5073 +CH$LINK: INCHIKEY RAPZEAPATHNIPO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4895 +CH$LINK: COMPTOX DTXSID8045193 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.026 min +MS$FOCUSED_ION: BASE_PEAK 411.2202 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.2191 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 49635068 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-ecd088c6a8bce0089238 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 110.0601 C6H8NO+ 2 110.06 0.37 + 148.1124 C10H14N+ 2 148.1121 2.35 + 163.0868 C9H11N2O+ 1 163.0866 1.45 + 163.1231 C10H15N2+ 1 163.123 0.84 + 191.118 C11H15N2O+ 1 191.1179 0.52 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 110.0601 443416.5 17 + 148.1124 95526.2 3 + 163.0868 76861.4 3 + 163.1231 123677.1 4 + 191.118 25574438 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0615213166PH.txt b/UFZ/MSBNK-UFZ-WANA0615213166PH.txt new file mode 100644 index 00000000000..c1d02fbf202 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0615213166PH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA0615213166PH +RECORD_TITLE: Risperidone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Risperidone +CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27FN4O2 +CH$EXACT_MASS: 410.211804324 +CH$SMILES: CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1 +CH$IUPAC: InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 +CH$LINK: CAS 106266-06-2 +CH$LINK: CHEBI 8871 +CH$LINK: KEGG D00426 +CH$LINK: PUBCHEM CID:5073 +CH$LINK: INCHIKEY RAPZEAPATHNIPO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4895 +CH$LINK: COMPTOX DTXSID8045193 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.085 min +MS$FOCUSED_ION: BASE_PEAK 411.2202 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.2191 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 28189378 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-628daca190b81cfc106e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -4.1 + 68.0493 C4H6N+ 1 68.0495 -2.11 + 69.0334 C4H5O+ 1 69.0335 -1.62 + 82.0651 C5H8N+ 2 82.0651 -0.08 + 98.0965 C6H12N+ 2 98.0964 0.37 + 107.0732 C7H9N+ 2 107.073 1.87 + 110.0601 C6H8NO+ 2 110.06 0.29 + 120.0813 C8H10N+ 2 120.0808 4.65 + 123.0919 C7H11N2+ 1 123.0917 2.08 + 125.0711 C6H9N2O+ 1 125.0709 1.08 + 148.1123 C10H14N+ 2 148.1121 1.24 + 150.0789 C8H10N2O+ 1 150.0788 0.58 + 163.0866 C9H11N2O+ 1 163.0866 -0.09 + 163.1231 C10H15N2+ 1 163.123 0.51 + 191.118 C11H15N2O+ 1 191.1179 0.4 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 55.054 19016.1 2 + 68.0493 29916.6 3 + 69.0334 230757.1 28 + 82.0651 243726 29 + 98.0965 10493.6 1 + 107.0732 24646.9 2 + 110.0601 627455.4 76 + 120.0813 8475.6 1 + 123.0919 14544.5 1 + 125.0711 23816.5 2 + 148.1123 73909.1 8 + 150.0789 46695.5 5 + 163.0866 85299.6 10 + 163.1231 94978.8 11 + 191.118 8223441.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0615237762PH.txt b/UFZ/MSBNK-UFZ-WANA0615237762PH.txt new file mode 100644 index 00000000000..bd2f89220a9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0615237762PH.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-UFZ-WANA0615237762PH +RECORD_TITLE: Risperidone; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Risperidone +CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27FN4O2 +CH$EXACT_MASS: 410.211804324 +CH$SMILES: CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1 +CH$IUPAC: InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 +CH$LINK: CAS 106266-06-2 +CH$LINK: CHEBI 8871 +CH$LINK: KEGG D00426 +CH$LINK: PUBCHEM CID:5073 +CH$LINK: INCHIKEY RAPZEAPATHNIPO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4895 +CH$LINK: COMPTOX DTXSID8045193 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.085 min +MS$FOCUSED_ION: BASE_PEAK 411.2202 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.2191 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 28189378 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-1900000000-38320c15757acbeab258 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -3.89 + 65.0385 FH4N3+ 2 65.0384 1.34 + 67.0177 C4H3O+ 1 67.0178 -1.89 + 67.0541 FH6N3+ 2 67.054 1.19 + 68.0494 C4H6N+ 1 68.0495 -1.55 + 69.0334 C4H5O+ 1 69.0335 -1.62 + 80.0496 C5H6N+ 2 80.0495 1.23 + 82.0651 C5H8N+ 2 82.0651 0.02 + 98.0967 C6H12N+ 2 98.0964 2.63 + 99.0915 C5H11N2+ 1 99.0917 -1.53 + 106.0652 C7H8N+ 2 106.0651 0.74 + 107.073 C7H9N+ 2 107.073 0.58 + 110.0601 C6H8NO+ 2 110.06 0.36 + 120.0805 C8H10N+ 2 120.0808 -2.02 + 121.076 C7H9N2+ 1 121.076 -0.21 + 123.0918 C7H11N2+ 1 123.0917 0.65 + 125.071 C6H9N2O+ 1 125.0709 0.28 + 148.1122 C10H14N+ 2 148.1121 1.03 + 149.0708 C8H9N2O+ 1 149.0709 -0.84 + 150.0789 C8H10N2O+ 1 150.0788 0.58 + 163.0867 C9H11N2O+ 1 163.0866 0.66 + 163.123 C10H15N2+ 1 163.123 0.42 + 167.0812 C8H11N2O2+ 1 167.0815 -2.03 + 173.1075 C11H13N2+ 1 173.1073 1.13 + 176.0952 C10H12N2O+ 2 176.0944 4.28 + 191.118 C11H15N2O+ 1 191.1179 0.56 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 55.054 30635.4 9 + 65.0385 11299.9 3 + 67.0177 4195.2 1 + 67.0541 55316.4 17 + 68.0494 52443.6 16 + 69.0334 313299.1 96 + 80.0496 4801.2 1 + 82.0651 299297.4 92 + 98.0967 3904.5 1 + 99.0915 4428.4 1 + 106.0652 6644.1 2 + 107.073 24852.7 7 + 110.0601 548054.3 168 + 120.0805 5361.8 1 + 121.076 3757.3 1 + 123.0918 16807.1 5 + 125.071 22374.8 6 + 148.1122 52442.6 16 + 149.0708 4981.1 1 + 150.0789 63883.9 19 + 163.0867 75340.6 23 + 163.123 69285 21 + 167.0812 3565.2 1 + 173.1075 5358.6 1 + 176.0952 3612.8 1 + 191.118 3241539.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA061525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA061525AF82PH.txt new file mode 100644 index 00000000000..aade59c4e07 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA061525AF82PH.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-UFZ-WANA061525AF82PH +RECORD_TITLE: Risperidone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Risperidone +CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H27FN4O2 +CH$EXACT_MASS: 410.211804324 +CH$SMILES: CC1=C(CCN2CCC(CC2)C2=NOC3=C2C=CC(F)=C3)C(=O)N2CCCCC2=N1 +CH$IUPAC: InChI=1S/C23H27FN4O2/c1-15-18(23(29)28-10-3-2-4-21(28)25-15)9-13-27-11-7-16(8-12-27)22-19-6-5-17(24)14-20(19)30-26-22/h5-6,14,16H,2-4,7-13H2,1H3 +CH$LINK: CAS 106266-06-2 +CH$LINK: CHEBI 8871 +CH$LINK: KEGG D00426 +CH$LINK: PUBCHEM CID:5073 +CH$LINK: INCHIKEY RAPZEAPATHNIPO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4895 +CH$LINK: COMPTOX DTXSID8045193 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.085 min +MS$FOCUSED_ION: BASE_PEAK 411.2202 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.2191 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 28189378 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-3900000000-3b20b58ecc1be678d000 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -4.24 + 65.0385 FH4N3+ 2 65.0384 1.34 + 67.0177 C4H3O+ 1 67.0178 -1.55 + 67.0416 C4H5N+ 1 67.0417 -1.29 + 67.0541 FH6N3+ 2 67.054 0.74 + 68.0493 C4H6N+ 1 68.0495 -2 + 69.0334 C4H5O+ 1 69.0335 -1.95 + 80.0494 C5H6N+ 2 80.0495 -1.16 + 82.0651 C5H8N+ 2 82.0651 -0.26 + 99.0916 C5H11N2+ 1 99.0917 -0.76 + 106.0651 C7H8N+ 2 106.0651 -0.06 + 107.073 C7H9N+ 2 107.073 0.3 + 110.0601 C6H8NO+ 2 110.06 0.16 + 120.0809 C8H10N+ 2 120.0808 1.09 + 121.076 C7H9N2+ 1 121.076 -0.4 + 123.0917 C7H11N2+ 1 123.0917 0.4 + 124.0756 C2H9FN4O+ 2 124.0755 0.58 + 125.071 C6H9N2O+ 1 125.0709 0.22 + 148.1122 C10H14N+ 2 148.1121 0.73 + 149.0711 C8H9N2O+ 1 149.0709 1 + 150.0788 C8H10N2O+ 1 150.0788 0.07 + 163.0866 C9H11N2O+ 1 163.0866 0.1 + 163.123 C10H15N2+ 1 163.123 0.23 + 167.0816 C8H11N2O2+ 1 167.0815 0.62 + 173.1066 C11H13N2+ 1 173.1073 -4.25 + 176.0943 C10H12N2O+ 1 176.0944 -0.74 + 191.118 C11H15N2O+ 1 191.1179 0.32 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 55.054 34034.3 34 + 65.0385 9288.5 9 + 67.0177 3831.4 3 + 67.0416 2647.1 2 + 67.0541 45670.6 45 + 68.0493 51340.6 51 + 69.0334 232632.6 233 + 80.0494 3942 3 + 82.0651 218525.8 219 + 99.0916 3588.6 3 + 106.0651 4700.2 4 + 107.073 14760.7 14 + 110.0601 301781.4 303 + 120.0809 4930.8 4 + 121.076 3883.1 3 + 123.0917 9757.2 9 + 124.0756 4308.7 4 + 125.071 19418.6 19 + 148.1122 22771.7 22 + 149.0711 4098.2 4 + 150.0788 50513.9 50 + 163.0866 40554.2 40 + 163.123 29363 29 + 167.0816 2474 2 + 173.1066 2248.1 2 + 176.0943 2864.5 2 + 191.118 993348.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA061811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA061811C9CFPH.txt new file mode 100644 index 00000000000..8dfc707a268 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA061811C9CFPH.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-UFZ-WANA061811C9CFPH +RECORD_TITLE: Telmisartan; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Telmisartan +CH$NAME: 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H30N4O2 +CH$EXACT_MASS: 514.2368762 +CH$SMILES: CCCC1=NC2=C(C)C=C(C=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O)C1=NC2=CC=CC=C2N1C +CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +CH$LINK: CAS 144701-48-4 +CH$LINK: CHEBI 9434 +CH$LINK: KEGG C07710 +CH$LINK: PUBCHEM CID:65999 +CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 59391 +CH$LINK: COMPTOX DTXSID8023636 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-530 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.396 min +MS$FOCUSED_ION: BASE_PEAK 301.075 +MS$FOCUSED_ION: PRECURSOR_M/Z 515.2442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3278724.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014j-0042690000-b8857a7ab0fb0c9f075f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 193.0649 C14H9O+ 1 193.0648 0.66 + 211.0755 C14H11O2+ 1 211.0754 0.77 + 250.1107 C16H14N2O+ 1 250.1101 2.39 + 275.1292 C17H15N4+ 2 275.1291 0.16 + 276.1371 C17H16N4+ 2 276.1369 0.66 + 289.145 C18H17N4+ 2 289.1448 0.74 + 303.1606 C19H19N4+ 2 303.1604 0.55 + 305.1761 C19H21N4+ 2 305.1761 0.25 + 317.1763 C20H21N4+ 2 317.1761 0.76 + 355.0168 C26HN3+ 2 355.0165 0.86 + 497.2328 C33H29N4O+ 1 497.2336 -1.56 + 515.2433 C33H31N4O2+ 1 515.2442 -1.72 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 193.0649 14175.4 80 + 211.0755 28776.7 163 + 250.1107 2113.4 11 + 275.1292 792.1 4 + 276.1371 51514.2 292 + 289.145 8494.5 48 + 303.1606 5328 30 + 305.1761 40218.6 228 + 317.1763 9795.3 55 + 355.0168 1170.2 6 + 497.2328 129871.9 736 + 515.2433 176044.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA061813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA061813D9F1PH.txt new file mode 100644 index 00000000000..3588fe69ff1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA061813D9F1PH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA061813D9F1PH +RECORD_TITLE: Telmisartan; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Telmisartan +CH$NAME: 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H30N4O2 +CH$EXACT_MASS: 514.2368762 +CH$SMILES: CCCC1=NC2=C(C)C=C(C=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O)C1=NC2=CC=CC=C2N1C +CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +CH$LINK: CAS 144701-48-4 +CH$LINK: CHEBI 9434 +CH$LINK: KEGG C07710 +CH$LINK: PUBCHEM CID:65999 +CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 59391 +CH$LINK: COMPTOX DTXSID8023636 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-530 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.396 min +MS$FOCUSED_ION: BASE_PEAK 301.075 +MS$FOCUSED_ION: PRECURSOR_M/Z 515.2442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3278724.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0191100000-795f12fdfa989be8b74a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 167.0861 C13H11+ 1 167.0855 3.69 + 193.0653 C14H9O+ 1 193.0648 2.64 + 211.0759 C14H11O2+ 1 211.0754 2.65 + 262.122 C18H16NO+ 2 262.1226 -2.54 + 275.1297 C17H15N4+ 2 275.1291 2.15 + 276.1376 C19H18NO+ 2 276.1383 -2.33 + 289.1455 C20H19NO+ 2 289.1461 -2.22 + 303.161 C19H19N4+ 2 303.1604 1.76 + 305.1768 C21H23NO+ 2 305.1774 -1.95 + 317.1768 C20H21N4+ 2 317.1761 2.2 + 467.1859 C31H23N4O+ 2 467.1866 -1.54 + 497.2332 C33H29N4O+ 1 497.2336 -0.7 + 515.2436 C33H31N4O2+ 1 515.2442 -1.13 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 167.0861 1078.7 3 + 193.0653 49762.1 164 + 211.0759 57006.7 188 + 262.122 3661.1 12 + 275.1297 7636 25 + 276.1376 301882.9 999 + 289.1455 51608.1 170 + 303.161 27627 91 + 305.1768 38349.9 126 + 317.1768 19388 64 + 467.1859 2406.1 7 + 497.2332 75426.1 249 + 515.2436 17627 58 +// diff --git a/UFZ/MSBNK-UFZ-WANA0618155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0618155BE0PH.txt new file mode 100644 index 00000000000..8e6e1e17a45 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0618155BE0PH.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-UFZ-WANA0618155BE0PH +RECORD_TITLE: Telmisartan; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Telmisartan +CH$NAME: 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H30N4O2 +CH$EXACT_MASS: 514.2368762 +CH$SMILES: CCCC1=NC2=C(C)C=C(C=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O)C1=NC2=CC=CC=C2N1C +CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +CH$LINK: CAS 144701-48-4 +CH$LINK: CHEBI 9434 +CH$LINK: KEGG C07710 +CH$LINK: PUBCHEM CID:65999 +CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 59391 +CH$LINK: COMPTOX DTXSID8023636 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-530 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.396 min +MS$FOCUSED_ION: BASE_PEAK 301.075 +MS$FOCUSED_ION: PRECURSOR_M/Z 515.2442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3278724.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0091000000-e3d2e89e6ba1c3dda737 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 165.0704 C13H9+ 1 165.0699 3.46 + 167.0864 C13H11+ 1 167.0855 4.96 + 193.0656 C14H9O+ 1 193.0648 4.14 + 211.0762 C14H11O2+ 1 211.0754 3.88 + 262.1226 C18H16NO+ 1 262.1226 -0.09 + 276.138 C19H18NO+ 2 276.1383 -1.11 + 289.1457 C20H19NO+ 2 289.1461 -1.27 + 303.1614 C19H19N4+ 2 303.1604 3.37 + 305.1771 C21H23NO+ 2 305.1774 -1.15 + 317.1771 C20H21N4+ 2 317.1761 3.36 + 467.1854 C31H23N4O+ 1 467.1866 -2.65 + 497.2335 C33H29N4O+ 1 497.2336 -0.15 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 165.0704 1877.7 4 + 167.0864 2323.4 5 + 193.0656 48844.6 113 + 211.0762 63174.9 146 + 262.1226 5415.8 12 + 276.138 430631.4 999 + 289.1457 83422.5 193 + 303.1614 42222.9 97 + 305.1771 29413.5 68 + 317.1771 14225.3 33 + 467.1854 4541.3 10 + 497.2335 14462.4 33 +// diff --git a/UFZ/MSBNK-UFZ-WANA0618213166PH.txt b/UFZ/MSBNK-UFZ-WANA0618213166PH.txt new file mode 100644 index 00000000000..de41e3a7eff --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0618213166PH.txt @@ -0,0 +1,122 @@ +ACCESSION: MSBNK-UFZ-WANA0618213166PH +RECORD_TITLE: Telmisartan; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Telmisartan +CH$NAME: 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H30N4O2 +CH$EXACT_MASS: 514.2368762 +CH$SMILES: CCCC1=NC2=C(C)C=C(C=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O)C1=NC2=CC=CC=C2N1C +CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +CH$LINK: CAS 144701-48-4 +CH$LINK: CHEBI 9434 +CH$LINK: KEGG C07710 +CH$LINK: PUBCHEM CID:65999 +CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 59391 +CH$LINK: COMPTOX DTXSID8023636 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-530 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.377 min +MS$FOCUSED_ION: BASE_PEAK 515.2449 +MS$FOCUSED_ION: PRECURSOR_M/Z 515.2442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7976923.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0190000000-be2c9fd55b5f56f66d1f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0542 C6H7+ 1 79.0542 0.03 + 106.0652 C7H8N+ 1 106.0651 0.38 + 133.0285 C8H5O2+ 1 133.0284 0.52 + 133.0763 C8H9N2+ 1 133.076 1.81 + 141.0703 C11H9+ 1 141.0699 2.82 + 144.0676 C9H8N2+ 1 144.0682 -4.31 + 152.0622 C12H8+ 1 152.0621 1.05 + 153.0697 C12H9+ 1 153.0699 -1.26 + 155.0856 C12H11+ 1 155.0855 0.71 + 165.0701 C13H9+ 1 165.0699 1.3 + 166.0773 C13H10+ 1 166.0777 -2.28 + 167.0857 C13H11+ 1 167.0855 0.93 + 170.0714 C10H8N3+ 1 170.0713 0.71 + 171.0912 C11H11N2+ 1 171.0917 -2.61 + 183.0806 C13H11O+ 1 183.0804 0.85 + 193.065 C14H9O+ 1 193.0648 1 + 211.0756 C14H11O2+ 1 211.0754 1 + 221.107 C15H13N2+ 1 221.1073 -1.51 + 222.1157 C15H14N2+ 1 222.1151 2.69 + 235.1108 C17H15O+ 2 235.1117 -3.86 + 247.0997 C17H13NO+ 1 247.0992 2.19 + 247.1111 C18H15O+ 2 247.1117 -2.58 + 260.1064 C18H14NO+ 2 260.107 -2.46 + 261.1138 C16H13N4+ 2 261.1135 1.24 + 273.1141 C17H13N4+ 2 273.1135 2.22 + 274.1221 C19H16NO+ 2 274.1226 -2.07 + 275.1296 C17H15N4+ 2 275.1291 1.77 + 276.1372 C17H16N4+ 2 276.1369 0.83 + 287.1295 C18H15N4+ 2 287.1291 1.22 + 288.1377 C20H18NO+ 2 288.1383 -2.22 + 289.1449 C18H17N4+ 2 289.1448 0.59 + 301.145 C19H17N4+ 2 301.1448 0.71 + 302.1533 C21H20NO+ 2 302.1539 -2.07 + 303.1606 C19H19N4+ 2 303.1604 0.51 + 305.1763 C19H21N4+ 2 305.1761 0.61 + 317.1763 C20H21N4+ 2 317.1761 0.63 + 467.187 C31H23N4O+ 2 467.1866 0.7 + 485.1972 C31H25N4O2+ 1 485.1972 0.09 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 79.0542 4541 1 + 106.0652 27533.6 9 + 133.0285 17816.3 6 + 133.0763 5496.6 1 + 141.0703 7237.1 2 + 144.0676 6282.3 2 + 152.0622 37244.3 13 + 153.0697 10695.9 3 + 155.0856 44229.6 15 + 165.0701 88338.7 31 + 166.0773 27160.7 9 + 167.0857 29464.2 10 + 170.0714 3722 1 + 171.0912 4392.2 1 + 183.0806 40766.4 14 + 193.065 275439.8 97 + 211.0756 408336.2 143 + 221.107 3141.1 1 + 222.1157 9842.8 3 + 235.1108 4498.2 1 + 247.0997 5313.1 1 + 247.1111 12748.3 4 + 260.1064 20071 7 + 261.1138 330594.3 116 + 273.1141 12273 4 + 274.1221 31328.1 11 + 275.1296 235389.2 82 + 276.1372 2833717 999 + 287.1295 31561.2 11 + 288.1377 28950.6 10 + 289.1449 670356.6 236 + 301.145 14813.5 5 + 302.1533 23312.5 8 + 303.1606 301814.4 106 + 305.1763 134653 47 + 317.1763 37014.4 13 + 467.187 23450.2 8 + 485.1972 15671.8 5 +// diff --git a/UFZ/MSBNK-UFZ-WANA0618237762PH.txt b/UFZ/MSBNK-UFZ-WANA0618237762PH.txt new file mode 100644 index 00000000000..5b6823786de --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0618237762PH.txt @@ -0,0 +1,140 @@ +ACCESSION: MSBNK-UFZ-WANA0618237762PH +RECORD_TITLE: Telmisartan; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Telmisartan +CH$NAME: 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H30N4O2 +CH$EXACT_MASS: 514.2368762 +CH$SMILES: CCCC1=NC2=C(C)C=C(C=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O)C1=NC2=CC=CC=C2N1C +CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +CH$LINK: CAS 144701-48-4 +CH$LINK: CHEBI 9434 +CH$LINK: KEGG C07710 +CH$LINK: PUBCHEM CID:65999 +CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 59391 +CH$LINK: COMPTOX DTXSID8023636 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-530 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.377 min +MS$FOCUSED_ION: BASE_PEAK 515.2449 +MS$FOCUSED_ION: PRECURSOR_M/Z 515.2442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7976923.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0190000000-f9e0671ef4fc4bdc14af +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0542 C6H7+ 1 79.0542 -0.94 + 92.0495 C6H6N+ 1 92.0495 0.62 + 103.0418 C7H5N+ 1 103.0417 1.73 + 105.034 C7H5O+ 1 105.0335 4.51 + 105.0449 C6H5N2+ 1 105.0447 1.21 + 106.0652 C7H8N+ 1 106.0651 0.81 + 115.0546 C9H7+ 1 115.0542 3.31 + 131.0604 C8H7N2+ 1 131.0604 0.31 + 133.0286 C8H5O2+ 1 133.0284 1.78 + 133.0761 C8H9N2+ 1 133.076 0.66 + 141.07 C11H9+ 1 141.0699 1.2 + 144.0683 C9H8N2+ 1 144.0682 0.56 + 145.0759 C9H9N2+ 1 145.076 -1.03 + 152.0623 C12H8+ 1 152.0621 1.45 + 153.0699 C12H9+ 1 153.0699 0.04 + 154.078 C12H10+ 1 154.0777 1.91 + 155.0857 C12H11+ 1 155.0855 0.91 + 157.0758 C10H9N2+ 1 157.076 -1.71 + 165.0701 C13H9+ 1 165.0699 1.21 + 167.0856 C13H11+ 1 167.0855 0.66 + 168.0571 C12H8O+ 1 168.057 0.8 + 170.0715 C10H8N3+ 1 170.0713 1.07 + 171.0915 C11H11N2+ 1 171.0917 -1 + 183.0806 C13H11O+ 1 183.0804 1.01 + 193.065 C14H9O+ 1 193.0648 1.08 + 211.0756 C14H11O2+ 1 211.0754 1.15 + 221.1072 C15H13N2+ 1 221.1073 -0.41 + 222.1155 C15H14N2+ 1 222.1151 1.8 + 234.1033 C17H14O+ 2 234.1039 -2.71 + 235.1119 C17H15O+ 1 235.1117 0.49 + 246.0908 C17H12NO+ 2 246.0913 -2.08 + 247.0984 C17H13NO+ 2 247.0992 -2.93 + 247.1111 C18H15O+ 2 247.1117 -2.51 + 261.1138 C16H13N4+ 2 261.1135 1.35 + 273.1139 C17H13N4+ 2 273.1135 1.55 + 275.1295 C17H15N4+ 2 275.1291 1.55 + 276.1372 C17H16N4+ 2 276.1369 0.83 + 287.1295 C18H15N4+ 2 287.1291 1.22 + 288.1377 C20H18NO+ 2 288.1383 -2.22 + 289.145 C18H17N4+ 2 289.1448 0.8 + 301.1447 C19H17N4+ 2 301.1448 -0.31 + 302.1535 C21H20NO+ 2 302.1539 -1.36 + 303.1607 C19H19N4+ 2 303.1604 0.81 + 305.1762 C19H21N4+ 2 305.1761 0.31 + 317.1754 C20H21N4+ 1 317.1761 -2.16 + 467.1863 C31H23N4O+ 2 467.1866 -0.8 + 485.1969 C31H25N4O2+ 1 485.1972 -0.66 +PK$NUM_PEAK: 47 +PK$PEAK: m/z int. rel.int. + 79.0542 4693 7 + 92.0495 1705.1 2 + 103.0418 1449.9 2 + 105.034 2333.7 3 + 105.0449 1536.1 2 + 106.0652 21332 34 + 115.0546 3541 5 + 131.0604 4450.3 7 + 133.0286 9282.9 15 + 133.0761 7992.7 12 + 141.07 4195.1 6 + 144.0683 10445 16 + 145.0759 4674.1 7 + 152.0623 25757.7 41 + 153.0699 9065.6 14 + 154.078 2919.7 4 + 155.0857 21648.2 34 + 157.0758 2241.9 3 + 165.0701 63307.7 102 + 167.0856 10448 16 + 168.0571 5799.1 9 + 170.0715 5476 8 + 171.0915 2650.5 4 + 183.0806 13605.3 21 + 193.065 65833.2 106 + 211.0756 77778.8 125 + 221.1072 3025.6 4 + 222.1155 8156.3 13 + 234.1033 10677 17 + 235.1119 2091.7 3 + 246.0908 1631.6 2 + 247.0984 3839.7 6 + 247.1111 10575.3 17 + 261.1138 294275.4 475 + 273.1139 10168.2 16 + 275.1295 148905.7 240 + 276.1372 618170.6 999 + 287.1295 20312.9 32 + 288.1377 11107.6 17 + 289.145 195655.9 316 + 301.1447 7643.9 12 + 302.1535 5392.5 8 + 303.1607 82075.6 132 + 305.1762 21384.6 34 + 317.1754 2537.8 4 + 467.1863 2629.5 4 + 485.1969 2699.3 4 +// diff --git a/UFZ/MSBNK-UFZ-WANA061825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA061825AF82PH.txt new file mode 100644 index 00000000000..d91c55ae0c2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA061825AF82PH.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-UFZ-WANA061825AF82PH +RECORD_TITLE: Telmisartan; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Telmisartan +CH$NAME: 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C33H30N4O2 +CH$EXACT_MASS: 514.2368762 +CH$SMILES: CCCC1=NC2=C(C)C=C(C=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C(O)=O)C1=NC2=CC=CC=C2N1C +CH$IUPAC: InChI=1S/C33H30N4O2/c1-4-9-30-35-31-21(2)18-24(32-34-27-12-7-8-13-28(27)36(32)3)19-29(31)37(30)20-22-14-16-23(17-15-22)25-10-5-6-11-26(25)33(38)39/h5-8,10-19H,4,9,20H2,1-3H3,(H,38,39) +CH$LINK: CAS 144701-48-4 +CH$LINK: CHEBI 9434 +CH$LINK: KEGG C07710 +CH$LINK: PUBCHEM CID:65999 +CH$LINK: INCHIKEY RMMXLENWKUUMAY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 59391 +CH$LINK: COMPTOX DTXSID8023636 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-530 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.377 min +MS$FOCUSED_ION: BASE_PEAK 515.2449 +MS$FOCUSED_ION: PRECURSOR_M/Z 515.2442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7976923.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0hg9-0981000000-c3b18e98333e7db2952b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0546 C6H7+ 1 79.0542 4.28 + 92.0499 C6H6N+ 1 92.0495 4.18 + 103.0421 C7H5N+ 1 103.0417 4.69 + 105.0338 C7H5O+ 1 105.0335 2.47 + 105.0449 C6H5N2+ 1 105.0447 1.64 + 106.0656 C7H8N+ 1 106.0651 4.33 + 115.0546 C9H7+ 1 115.0542 3.64 + 131.0609 C8H7N2+ 1 131.0604 4.39 + 133.0289 C8H5O2+ 1 133.0284 3.73 + 144.0689 C9H8N2+ 1 144.0682 4.69 + 145.0766 C9H9N2+ 1 145.076 4.23 + 152.0627 C12H8+ 1 152.0621 4.16 + 153.0704 C12H9+ 1 153.0699 3.63 + 154.078 C12H10+ 1 154.0777 1.81 + 155.0861 C12H11+ 1 155.0855 3.76 + 157.0766 C10H9N2+ 1 157.076 3.93 + 165.0706 C13H9+ 1 165.0699 4.26 + 166.078 C13H10+ 1 166.0777 1.76 + 168.0575 C12H8O+ 1 168.057 3.07 + 170.0719 C10H8N3+ 2 170.0713 3.85 + 171.0924 C11H11N2+ 1 171.0917 3.99 + 183.0813 C13H11O+ 1 183.0804 4.43 + 193.0656 C14H9O+ 1 193.0648 4.4 + 211.0762 C14H11O2+ 1 211.0754 4.04 + 221.108 C15H13N2+ 1 221.1073 3.25 + 222.116 C15H14N2+ 1 222.1151 3.93 + 234.1034 C17H14O+ 2 234.1039 -2.25 + 246.0912 C17H12NO+ 2 246.0913 -0.47 + 247.0989 C17H13NO+ 2 247.0992 -0.9 + 247.1115 C18H15O+ 2 247.1117 -1.15 + 260.1067 C18H14NO+ 2 260.107 -1.29 + 274.1223 C19H16NO+ 2 274.1226 -1.06 + 288.1379 C20H18NO+ 2 288.1383 -1.27 + 289.1457 C18H17N4+ 2 289.1448 3.23 + 301.1454 C19H17N4+ 2 301.1448 1.92 + 302.1539 C21H20NO+ 2 302.1539 -0.05 + 303.1612 C21H21NO+ 2 303.1618 -1.71 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 79.0546 3873.2 70 + 92.0499 2675.6 48 + 103.0421 1268.8 22 + 105.0338 1852.2 33 + 105.0449 1875.8 33 + 106.0656 14862.8 268 + 115.0546 2865 51 + 131.0609 2576.6 46 + 133.0289 3556.9 64 + 144.0689 7773.8 140 + 145.0766 3423.1 61 + 152.0627 13428.1 242 + 153.0704 5855.7 105 + 154.078 2812.1 50 + 155.0861 7976.3 144 + 157.0766 2244.3 40 + 165.0706 40958.8 741 + 166.078 4709 85 + 168.0575 2566.7 46 + 170.0719 2208.4 39 + 171.0924 2199.7 39 + 183.0813 4704.3 85 + 193.0656 21896.9 396 + 211.0762 15061.9 272 + 221.108 3504.7 63 + 222.116 4087 73 + 234.1034 9926 179 + 246.0912 3707.5 67 + 247.0989 3035.2 54 + 247.1115 6164.1 111 + 260.1067 17161.8 310 + 274.1223 21686.7 392 + 288.1379 4961.5 89 + 289.1457 55210.7 999 + 301.1454 2704.3 48 + 302.1539 1242.8 22 + 303.1612 23093.5 417 +// diff --git a/UFZ/MSBNK-UFZ-WANA061901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA061901AD6CPH.txt new file mode 100644 index 00000000000..ad7a6401450 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA061901AD6CPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA061901AD6CPH +RECORD_TITLE: Temazepam; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Temazepam +CH$NAME: 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13ClN2O2 +CH$EXACT_MASS: 300.066555336 +CH$SMILES: CN1C2=CC=C(Cl)C=C2C(=NC(O)C1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 +CH$LINK: CAS 846-50-4 +CH$LINK: CHEBI 9435 +CH$LINK: KEGG D00370 +CH$LINK: PUBCHEM CID:5391 +CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5198 +CH$LINK: COMPTOX DTXSID8021309 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.500 min +MS$FOCUSED_ION: BASE_PEAK 301.075 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.0738 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6147626 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0009000000-f1fb72960891d3524084 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 255.0687 C15H12ClN2+ 1 255.0684 1.43 + 283.0636 C16H12ClN2O+ 1 283.0633 1.17 + 301.074 C16H14ClN2O2+ 1 301.0738 0.58 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 255.0687 2920.5 5 + 283.0636 18176.6 32 + 301.074 557182.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA061903B085PH.txt b/UFZ/MSBNK-UFZ-WANA061903B085PH.txt new file mode 100644 index 00000000000..4c4fda38db2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA061903B085PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA061903B085PH +RECORD_TITLE: Temazepam; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Temazepam +CH$NAME: 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13ClN2O2 +CH$EXACT_MASS: 300.066555336 +CH$SMILES: CN1C2=CC=C(Cl)C=C2C(=NC(O)C1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 +CH$LINK: CAS 846-50-4 +CH$LINK: CHEBI 9435 +CH$LINK: KEGG D00370 +CH$LINK: PUBCHEM CID:5391 +CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5198 +CH$LINK: COMPTOX DTXSID8021309 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.500 min +MS$FOCUSED_ION: BASE_PEAK 301.075 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.0738 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6147626 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0049000000-aeabde18755f6a59b957 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 228.0584 C14H11ClN+ 1 228.0575 4.19 + 255.0692 C15H12ClN2+ 1 255.0684 3.4 + 283.0641 C16H12ClN2O+ 1 283.0633 2.9 + 301.0747 C16H14ClN2O2+ 1 301.0738 2.81 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 228.0584 1231.2 4 + 255.0692 30384.7 114 + 283.0641 87561.2 330 + 301.0747 264329 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA061905070APH.txt b/UFZ/MSBNK-UFZ-WANA061905070APH.txt new file mode 100644 index 00000000000..9deb4c2373b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA061905070APH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA061905070APH +RECORD_TITLE: Temazepam; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Temazepam +CH$NAME: 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13ClN2O2 +CH$EXACT_MASS: 300.066555336 +CH$SMILES: CN1C2=CC=C(Cl)C=C2C(=NC(O)C1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 +CH$LINK: CAS 846-50-4 +CH$LINK: CHEBI 9435 +CH$LINK: KEGG D00370 +CH$LINK: PUBCHEM CID:5391 +CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5198 +CH$LINK: COMPTOX DTXSID8021309 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.500 min +MS$FOCUSED_ION: BASE_PEAK 301.075 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.0738 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6147626 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a59-0092000000-b4c6d39224fe22ba140c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 180.0219 C9H7ClNO+ 1 180.0211 4.35 + 228.0585 C14H11ClN+ 1 228.0575 4.46 + 255.0694 C15H12ClN2+ 1 255.0684 4.3 + 283.0644 C16H12ClN2O+ 1 283.0633 3.87 + 301.0749 C16H14ClN2O2+ 1 301.0738 3.51 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 180.0219 4097.1 26 + 228.0585 7416.2 48 + 255.0694 152012.3 999 + 283.0644 93604.2 615 + 301.0749 60107 395 +// diff --git a/UFZ/MSBNK-UFZ-WANA061911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA061911C9CFPH.txt new file mode 100644 index 00000000000..92da3384189 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA061911C9CFPH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA061911C9CFPH +RECORD_TITLE: Temazepam; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Temazepam +CH$NAME: 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13ClN2O2 +CH$EXACT_MASS: 300.066555336 +CH$SMILES: CN1C2=CC=C(Cl)C=C2C(=NC(O)C1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 +CH$LINK: CAS 846-50-4 +CH$LINK: CHEBI 9435 +CH$LINK: KEGG D00370 +CH$LINK: PUBCHEM CID:5391 +CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5198 +CH$LINK: COMPTOX DTXSID8021309 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.483 min +MS$FOCUSED_ION: BASE_PEAK 301.075 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.0738 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25893510 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0090000000-d84cbaf654c46e5bafc2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.0496 C7H6N+ 1 104.0495 0.91 + 152.0261 C8H7ClN+ 2 152.0262 -0.4 + 166.0055 C8H5ClNO+ 2 166.0054 0.6 + 170.0368 C8H9ClNO+ 2 170.0367 0.6 + 180.0212 C9H7ClNO+ 2 180.0211 0.79 + 193.0889 C14H11N+ 1 193.0886 1.42 + 216.0576 C13H11ClN+ 2 216.0575 0.83 + 228.0577 C14H11ClN+ 1 228.0575 0.95 + 230.0734 C14H13ClN+ 1 230.0731 1.22 + 242.0372 C14H9ClNO+ 1 242.0367 2.05 + 245.0843 C14H14ClN2+ 1 245.084 1.34 + 255.0685 C15H12ClN2+ 1 255.0684 0.69 + 256.0522 C15H11ClNO+ 1 256.0524 -0.47 + 257.0477 C14H10ClN2O+ 1 257.0476 0.44 + 273.0794 C15H14ClN2O+ 1 273.0789 1.74 + 283.0635 C16H12ClN2O+ 1 283.0633 0.76 + 301.074 C16H14ClN2O2+ 1 301.0738 0.61 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 104.0496 23954.7 5 + 152.0261 5640.4 1 + 166.0055 6130.8 1 + 170.0368 12632.7 2 + 180.0212 170620 35 + 193.0889 40220.1 8 + 216.0576 100529.3 21 + 228.0577 359269.6 75 + 230.0734 5487.5 1 + 242.0372 11809.4 2 + 245.0843 71862.3 15 + 255.0685 4762141 999 + 256.0522 7469.8 1 + 257.0477 8175.8 1 + 273.0794 8395.4 1 + 283.0635 582832.6 122 + 301.074 134685.4 28 +// diff --git a/UFZ/MSBNK-UFZ-WANA061913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA061913D9F1PH.txt new file mode 100644 index 00000000000..23a69a71bc9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA061913D9F1PH.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-UFZ-WANA061913D9F1PH +RECORD_TITLE: Temazepam; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Temazepam +CH$NAME: 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13ClN2O2 +CH$EXACT_MASS: 300.066555336 +CH$SMILES: CN1C2=CC=C(Cl)C=C2C(=NC(O)C1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 +CH$LINK: CAS 846-50-4 +CH$LINK: CHEBI 9435 +CH$LINK: KEGG D00370 +CH$LINK: PUBCHEM CID:5391 +CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5198 +CH$LINK: COMPTOX DTXSID8021309 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.483 min +MS$FOCUSED_ION: BASE_PEAK 301.075 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.0738 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25893510 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0090000000-fae3f17dfb77601224f5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.0495 C7H6N+ 1 104.0495 0.69 + 117.0577 C8H7N+ 1 117.0573 3.14 + 125.0153 C7H6Cl+ 1 125.0153 0.01 + 138.011 C7H5ClN+ 1 138.0105 3.49 + 142.0422 C7H9ClN+ 1 142.0418 2.84 + 152.0264 C8H7ClN+ 2 152.0262 1.6 + 166.0053 C8H5ClNO+ 2 166.0054 -0.68 + 170.0369 C8H9ClNO+ 2 170.0367 1.05 + 177.0218 C9H6ClN2+ 2 177.0214 2.13 + 180.0212 C9H7ClNO+ 2 180.0211 0.79 + 193.0888 C14H11N+ 1 193.0886 1.26 + 216.0576 C13H11ClN+ 2 216.0575 0.76 + 228.0577 C14H11ClN+ 1 228.0575 1.22 + 230.0733 C14H13ClN+ 1 230.0731 0.69 + 242.0375 C14H9ClNO+ 1 242.0367 3.43 + 243.0689 C14H12ClN2+ 1 243.0684 2.09 + 245.0844 C14H14ClN2+ 1 245.084 1.77 + 255.0686 C15H12ClN2+ 1 255.0684 1.11 + 256.0519 C15H11ClNO+ 1 256.0524 -1.9 + 257.0479 C14H10ClN2O+ 1 257.0476 1.15 + 271.063 C15H12ClN2O+ 1 271.0633 -1.07 + 283.0635 C16H12ClN2O+ 1 283.0633 0.76 + 301.0738 C16H14ClN2O2+ 1 301.0738 -0.1 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 104.0495 32906 10 + 117.0577 7480 2 + 125.0153 8597 2 + 138.011 4849.5 1 + 142.0422 8480.2 2 + 152.0264 12337.3 3 + 166.0053 6706.9 2 + 170.0369 6253 2 + 177.0218 11322.3 3 + 180.0212 111681.5 35 + 193.0888 152831.1 49 + 216.0576 67819.5 21 + 228.0577 311758.4 100 + 230.0733 6045.8 1 + 242.0375 4710.2 1 + 243.0689 3267.2 1 + 245.0844 30362.4 9 + 255.0686 3106892.8 999 + 256.0519 5642.5 1 + 257.0479 13932.7 4 + 271.063 5681.5 1 + 283.0635 54770.6 17 + 301.0738 5531.5 1 +// diff --git a/UFZ/MSBNK-UFZ-WANA0619155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0619155BE0PH.txt new file mode 100644 index 00000000000..315523ebf1c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0619155BE0PH.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-UFZ-WANA0619155BE0PH +RECORD_TITLE: Temazepam; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Temazepam +CH$NAME: 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13ClN2O2 +CH$EXACT_MASS: 300.066555336 +CH$SMILES: CN1C2=CC=C(Cl)C=C2C(=NC(O)C1=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 +CH$LINK: CAS 846-50-4 +CH$LINK: CHEBI 9435 +CH$LINK: KEGG D00370 +CH$LINK: PUBCHEM CID:5391 +CH$LINK: INCHIKEY SEQDDYPDSLOBDC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5198 +CH$LINK: COMPTOX DTXSID8021309 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.483 min +MS$FOCUSED_ION: BASE_PEAK 301.075 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.0738 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25893510 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0190000000-361821157c52d6295211 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0286 C2H4NO+ 1 58.0287 -2.7 + 104.0496 C7H6N+ 1 104.0495 0.99 + 117.0574 C8H7N+ 1 117.0573 0.99 + 125.0154 C7H6Cl+ 1 125.0153 1.35 + 138.0106 C7H5ClN+ 2 138.0105 1.06 + 142.0418 C7H9ClN+ 2 142.0418 0.15 + 150.0107 C8H5ClN+ 2 150.0105 1.43 + 152.0264 C8H7ClN+ 2 152.0262 1.4 + 166.0056 C8H5ClNO+ 2 166.0054 1.25 + 177.0216 C9H6ClN2+ 2 177.0214 1.01 + 180.0212 C9H7ClNO+ 2 180.0211 0.96 + 193.0888 C14H11N+ 1 193.0886 1.26 + 216.0578 C13H11ClN+ 2 216.0575 1.68 + 228.0577 C14H11ClN+ 1 228.0575 1.15 + 230.0733 C14H13ClN+ 1 230.0731 1.02 + 239.0377 C14H8ClN2+ 1 239.0371 2.91 + 242.0359 C14H9ClNO+ 1 242.0367 -3.19 + 243.0687 C14H12ClN2+ 1 243.0684 1.27 + 245.0844 C14H14ClN2+ 1 245.084 1.59 + 255.0687 C15H12ClN2+ 1 255.0684 1.29 + 256.0528 C15H11ClNO+ 1 256.0524 1.56 + 257.0475 C14H10ClN2O+ 1 257.0476 -0.39 + 271.064 C15H12ClN2O+ 1 271.0633 2.53 + 283.063 C16H12ClN2O+ 1 283.0633 -0.86 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 58.0286 1588.1 1 + 104.0496 25409.1 18 + 117.0574 11563.4 8 + 125.0154 21127.7 15 + 138.0106 5434.9 4 + 142.0418 4280.7 3 + 150.0107 5254.7 3 + 152.0264 10744.8 7 + 166.0056 3778.1 2 + 177.0216 37638.1 27 + 180.0212 49158.7 36 + 193.0888 165001.5 121 + 216.0578 25158.6 18 + 228.0577 126194.7 92 + 230.0733 1656.4 1 + 239.0377 8022.3 5 + 242.0359 1485.6 1 + 243.0687 4798.6 3 + 245.0844 4787.2 3 + 255.0687 1357345.9 999 + 256.0528 1860.2 1 + 257.0475 13196.2 9 + 271.064 4061.1 2 + 283.063 5144.3 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA064901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA064901AD6CPH.txt new file mode 100644 index 00000000000..56df04168da --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA064901AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA064901AD6CPH +RECORD_TITLE: o-Toluidine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: o-Toluidine +CH$NAME: 2-methylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N +CH$EXACT_MASS: 107.073499288 +CH$SMILES: CC1=C(N)C=CC=C1 +CH$IUPAC: InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +CH$LINK: CAS 95-53-4 +CH$LINK: CHEBI 66892 +CH$LINK: KEGG C14403 +CH$LINK: PUBCHEM CID:7242 +CH$LINK: INCHIKEY RNVCVTLRINQCPJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13854136 +CH$LINK: COMPTOX DTXSID1026164 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-120 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.733 min +MS$FOCUSED_ION: BASE_PEAK 108.0808 +MS$FOCUSED_ION: PRECURSOR_M/Z 108.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 59972688 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0900000000-bb7a4edf16a0dd1743ae +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 108.0804 C7H10N+ 1 108.0808 -3.16 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 108.0804 2586473.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA064903B085PH.txt b/UFZ/MSBNK-UFZ-WANA064903B085PH.txt new file mode 100644 index 00000000000..b83166680d9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA064903B085PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA064903B085PH +RECORD_TITLE: o-Toluidine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: o-Toluidine +CH$NAME: 2-methylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N +CH$EXACT_MASS: 107.073499288 +CH$SMILES: CC1=C(N)C=CC=C1 +CH$IUPAC: InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +CH$LINK: CAS 95-53-4 +CH$LINK: CHEBI 66892 +CH$LINK: KEGG C14403 +CH$LINK: PUBCHEM CID:7242 +CH$LINK: INCHIKEY RNVCVTLRINQCPJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13854136 +CH$LINK: COMPTOX DTXSID1026164 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-120 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.733 min +MS$FOCUSED_ION: BASE_PEAK 108.0808 +MS$FOCUSED_ION: PRECURSOR_M/Z 108.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 59972688 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0900000000-b04f976e168ffbffab53 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.054 C7H7+ 1 91.0542 -2.79 + 93.0571 C6H7N+ 1 93.0573 -1.92 + 108.0805 C7H10N+ 1 108.0808 -2.31 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 91.054 80785.4 2 + 93.0571 104674 3 + 108.0805 28283646 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA064905070APH.txt b/UFZ/MSBNK-UFZ-WANA064905070APH.txt new file mode 100644 index 00000000000..f506c1dc5c7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA064905070APH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA064905070APH +RECORD_TITLE: o-Toluidine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: o-Toluidine +CH$NAME: 2-methylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N +CH$EXACT_MASS: 107.073499288 +CH$SMILES: CC1=C(N)C=CC=C1 +CH$IUPAC: InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +CH$LINK: CAS 95-53-4 +CH$LINK: CHEBI 66892 +CH$LINK: KEGG C14403 +CH$LINK: PUBCHEM CID:7242 +CH$LINK: INCHIKEY RNVCVTLRINQCPJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13854136 +CH$LINK: COMPTOX DTXSID1026164 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-120 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.733 min +MS$FOCUSED_ION: BASE_PEAK 108.0808 +MS$FOCUSED_ION: PRECURSOR_M/Z 108.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 59972688 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0900000000-52721c2d69c9c2ca1fd9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.054 C7H7+ 1 91.0542 -2.62 + 93.057 C6H7N+ 1 93.0573 -2.99 + 108.0805 C7H10N+ 1 108.0808 -2.31 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 91.054 176498.9 6 + 93.057 187941.4 6 + 108.0805 27846988 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA064911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA064911C9CFPH.txt new file mode 100644 index 00000000000..0c0e27f8586 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA064911C9CFPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA064911C9CFPH +RECORD_TITLE: o-Toluidine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: o-Toluidine +CH$NAME: 2-methylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N +CH$EXACT_MASS: 107.073499288 +CH$SMILES: CC1=C(N)C=CC=C1 +CH$IUPAC: InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +CH$LINK: CAS 95-53-4 +CH$LINK: CHEBI 66892 +CH$LINK: KEGG C14403 +CH$LINK: PUBCHEM CID:7242 +CH$LINK: INCHIKEY RNVCVTLRINQCPJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13854136 +CH$LINK: COMPTOX DTXSID1026164 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-120 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.755 min +MS$FOCUSED_ION: BASE_PEAK 108.0808 +MS$FOCUSED_ION: PRECURSOR_M/Z 108.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 40938748 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0900000000-34cca4384ec88d28217c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.054 C7H7+ 1 91.0542 -2.48 + 93.0571 C6H7N+ 1 93.0573 -2.25 + 108.0805 C7H10N+ 1 108.0808 -2.66 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 91.054 542391.3 26 + 93.0571 370411.8 18 + 108.0805 20075282 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA064913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA064913D9F1PH.txt new file mode 100644 index 00000000000..1700bf169bb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA064913D9F1PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA064913D9F1PH +RECORD_TITLE: o-Toluidine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: o-Toluidine +CH$NAME: 2-methylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N +CH$EXACT_MASS: 107.073499288 +CH$SMILES: CC1=C(N)C=CC=C1 +CH$IUPAC: InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +CH$LINK: CAS 95-53-4 +CH$LINK: CHEBI 66892 +CH$LINK: KEGG C14403 +CH$LINK: PUBCHEM CID:7242 +CH$LINK: INCHIKEY RNVCVTLRINQCPJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13854136 +CH$LINK: COMPTOX DTXSID1026164 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-120 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.755 min +MS$FOCUSED_ION: BASE_PEAK 108.0808 +MS$FOCUSED_ION: PRECURSOR_M/Z 108.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 40938748 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-1900000000-b7ad2332631db4c27028 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.054 C7H7+ 1 91.0542 -2.15 + 93.0571 C6H7N+ 1 93.0573 -2.17 + 106.065 C7H8N+ 1 106.0651 -1.2 + 108.0805 C7H10N+ 1 108.0808 -2.45 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 91.054 1986056.4 97 + 93.0571 1157302.1 56 + 106.065 36632 1 + 108.0805 20358358 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0649155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0649155BE0PH.txt new file mode 100644 index 00000000000..02d28d59114 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0649155BE0PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA0649155BE0PH +RECORD_TITLE: o-Toluidine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: o-Toluidine +CH$NAME: 2-methylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N +CH$EXACT_MASS: 107.073499288 +CH$SMILES: CC1=C(N)C=CC=C1 +CH$IUPAC: InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +CH$LINK: CAS 95-53-4 +CH$LINK: CHEBI 66892 +CH$LINK: KEGG C14403 +CH$LINK: PUBCHEM CID:7242 +CH$LINK: INCHIKEY RNVCVTLRINQCPJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13854136 +CH$LINK: COMPTOX DTXSID1026164 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-120 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.755 min +MS$FOCUSED_ION: BASE_PEAK 108.0808 +MS$FOCUSED_ION: PRECURSOR_M/Z 108.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 40938748 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-3900000000-40e67bebc7b9442e219f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.054 C7H7+ 1 91.0542 -1.98 + 93.0571 C6H7N+ 1 93.0573 -2.25 + 106.0649 C7H8N+ 1 106.0651 -1.7 + 108.0805 C7H10N+ 1 108.0808 -2.31 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 91.054 3544464.8 278 + 93.0571 1712752.4 134 + 106.0649 43544.2 3 + 108.0805 12703299 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0649213166PH.txt b/UFZ/MSBNK-UFZ-WANA0649213166PH.txt new file mode 100644 index 00000000000..120e321909e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0649213166PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA0649213166PH +RECORD_TITLE: o-Toluidine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: o-Toluidine +CH$NAME: 2-methylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N +CH$EXACT_MASS: 107.073499288 +CH$SMILES: CC1=C(N)C=CC=C1 +CH$IUPAC: InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +CH$LINK: CAS 95-53-4 +CH$LINK: CHEBI 66892 +CH$LINK: KEGG C14403 +CH$LINK: PUBCHEM CID:7242 +CH$LINK: INCHIKEY RNVCVTLRINQCPJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13854136 +CH$LINK: COMPTOX DTXSID1026164 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-120 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.765 min +MS$FOCUSED_ION: BASE_PEAK 108.0808 +MS$FOCUSED_ION: PRECURSOR_M/Z 108.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37714812 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4l-7900000000-d45030c13754669af0a6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.054 C7H7+ 1 91.0542 -2.24 + 93.0571 C6H7N+ 1 93.0573 -2.59 + 106.0648 C7H8N+ 1 106.0651 -2.79 + 107.0726 C7H9N+ 1 107.073 -3.12 + 108.0805 C7H10N+ 1 108.0808 -2.39 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 91.054 9250943 614 + 93.0571 3663506.8 243 + 106.0648 88647.6 5 + 107.0726 23354.8 1 + 108.0805 15040473 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0649237762PH.txt b/UFZ/MSBNK-UFZ-WANA0649237762PH.txt new file mode 100644 index 00000000000..557826ec983 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0649237762PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA0649237762PH +RECORD_TITLE: o-Toluidine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: o-Toluidine +CH$NAME: 2-methylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N +CH$EXACT_MASS: 107.073499288 +CH$SMILES: CC1=C(N)C=CC=C1 +CH$IUPAC: InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +CH$LINK: CAS 95-53-4 +CH$LINK: CHEBI 66892 +CH$LINK: KEGG C14403 +CH$LINK: PUBCHEM CID:7242 +CH$LINK: INCHIKEY RNVCVTLRINQCPJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13854136 +CH$LINK: COMPTOX DTXSID1026164 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-120 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.765 min +MS$FOCUSED_ION: BASE_PEAK 108.0808 +MS$FOCUSED_ION: PRECURSOR_M/Z 108.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37714812 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052f-9500000000-d5613afc0a6985dadfe8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.054 C7H7+ 1 91.0542 -2.08 + 93.0571 C6H7N+ 1 93.0573 -2.51 + 106.065 C7H8N+ 1 106.0651 -1.42 + 107.0725 C7H9N+ 1 107.073 -4.62 + 108.0805 C7H10N+ 1 108.0808 -2.18 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 91.054 10634051 999 + 93.0571 3654932.8 343 + 106.065 95665.6 8 + 107.0725 18393.5 1 + 108.0805 8860821 832 +// diff --git a/UFZ/MSBNK-UFZ-WANA064925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA064925AF82PH.txt new file mode 100644 index 00000000000..84753729e2b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA064925AF82PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA064925AF82PH +RECORD_TITLE: o-Toluidine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: o-Toluidine +CH$NAME: 2-methylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H9N +CH$EXACT_MASS: 107.073499288 +CH$SMILES: CC1=C(N)C=CC=C1 +CH$IUPAC: InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3 +CH$LINK: CAS 95-53-4 +CH$LINK: CHEBI 66892 +CH$LINK: KEGG C14403 +CH$LINK: PUBCHEM CID:7242 +CH$LINK: INCHIKEY RNVCVTLRINQCPJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13854136 +CH$LINK: COMPTOX DTXSID1026164 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-120 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.765 min +MS$FOCUSED_ION: BASE_PEAK 108.0808 +MS$FOCUSED_ION: PRECURSOR_M/Z 108.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37714812 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9200000000-91f023f494ba2543d23b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.054 C7H7+ 1 91.0542 -2.41 + 93.057 C6H7N+ 1 93.0573 -2.84 + 106.065 C7H8N+ 1 106.0651 -1.57 + 108.0805 C7H10N+ 1 108.0808 -2.53 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 91.054 11971173 999 + 93.057 3533643.2 294 + 106.065 95740.6 7 + 108.0805 5000060 417 +// diff --git a/UFZ/MSBNK-UFZ-WANA079601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA079601AD6CPH.txt new file mode 100644 index 00000000000..f976b50997b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA079601AD6CPH.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-UFZ-WANA079601AD6CPH +RECORD_TITLE: Dicyclohexylphthalate; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dicyclohexylphthalate +CH$NAME: Dicyclohexyl phthalate +CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H26O4 +CH$EXACT_MASS: 330.183109312 +CH$SMILES: O=C(OC1CCCCC1)C1=CC=CC=C1C(=O)OC1CCCCC1 +CH$IUPAC: InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2 +CH$LINK: CAS 84-62-8 +CH$LINK: CHEBI 34693 +CH$LINK: KEGG C14529 +CH$LINK: PUBCHEM CID:6777 +CH$LINK: INCHIKEY VOWAEIGWURALJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6519 +CH$LINK: COMPTOX DTXSID5025021 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.123 min +MS$FOCUSED_ION: BASE_PEAK 331.1909 +MS$FOCUSED_ION: PRECURSOR_M/Z 331.1904 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2689125 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0922000000-3913fa480cb22ad2c316 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 149.0235 C8H5O3+ 1 149.0233 1.03 + 167.034 C8H7O4+ 1 167.0339 0.67 + 231.1022 C14H15O3+ 1 231.1016 2.78 + 249.1121 C14H17O4+ 1 249.1121 -0.07 + 331.1901 C20H27O4+ 1 331.1904 -1.01 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 149.0235 41814.3 999 + 167.034 25738.3 614 + 231.1022 3575.1 85 + 249.1121 15301.5 365 + 331.1901 17335.7 414 +// diff --git a/UFZ/MSBNK-UFZ-WANA079603B085PH.txt b/UFZ/MSBNK-UFZ-WANA079603B085PH.txt new file mode 100644 index 00000000000..f50e0490eed --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA079603B085PH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA079603B085PH +RECORD_TITLE: Dicyclohexylphthalate; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dicyclohexylphthalate +CH$NAME: Dicyclohexyl phthalate +CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H26O4 +CH$EXACT_MASS: 330.183109312 +CH$SMILES: O=C(OC1CCCCC1)C1=CC=CC=C1C(=O)OC1CCCCC1 +CH$IUPAC: InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2 +CH$LINK: CAS 84-62-8 +CH$LINK: CHEBI 34693 +CH$LINK: KEGG C14529 +CH$LINK: PUBCHEM CID:6777 +CH$LINK: INCHIKEY VOWAEIGWURALJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6519 +CH$LINK: COMPTOX DTXSID5025021 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.123 min +MS$FOCUSED_ION: BASE_PEAK 331.1909 +MS$FOCUSED_ION: PRECURSOR_M/Z 331.1904 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2689125 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-fb631a4db1520be6421c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 149.0235 C8H5O3+ 1 149.0233 1.03 + 167.0341 C8H7O4+ 1 167.0339 1.04 + 249.1121 C14H17O4+ 1 249.1121 -0.01 + 331.1904 C20H27O4+ 1 331.1904 0 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 149.0235 67785.3 999 + 167.0341 25451.8 375 + 249.1121 4164.1 61 + 331.1904 1002.6 14 +// diff --git a/UFZ/MSBNK-UFZ-WANA079605070APH.txt b/UFZ/MSBNK-UFZ-WANA079605070APH.txt new file mode 100644 index 00000000000..ebda77a6b9e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA079605070APH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA079605070APH +RECORD_TITLE: Dicyclohexylphthalate; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dicyclohexylphthalate +CH$NAME: Dicyclohexyl phthalate +CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H26O4 +CH$EXACT_MASS: 330.183109312 +CH$SMILES: O=C(OC1CCCCC1)C1=CC=CC=C1C(=O)OC1CCCCC1 +CH$IUPAC: InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2 +CH$LINK: CAS 84-62-8 +CH$LINK: CHEBI 34693 +CH$LINK: KEGG C14529 +CH$LINK: PUBCHEM CID:6777 +CH$LINK: INCHIKEY VOWAEIGWURALJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6519 +CH$LINK: COMPTOX DTXSID5025021 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.123 min +MS$FOCUSED_ION: BASE_PEAK 331.1909 +MS$FOCUSED_ION: PRECURSOR_M/Z 331.1904 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2689125 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-17e66f57f8e259b459ec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 149.0235 C8H5O3+ 1 149.0233 1.13 + 167.0341 C8H7O4+ 1 167.0339 1.04 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 149.0235 76930.6 999 + 167.0341 13795.7 179 +// diff --git a/UFZ/MSBNK-UFZ-WANA079611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA079611C9CFPH.txt new file mode 100644 index 00000000000..1f904746251 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA079611C9CFPH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA079611C9CFPH +RECORD_TITLE: Dicyclohexylphthalate; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dicyclohexylphthalate +CH$NAME: Dicyclohexyl phthalate +CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H26O4 +CH$EXACT_MASS: 330.183109312 +CH$SMILES: O=C(OC1CCCCC1)C1=CC=CC=C1C(=O)OC1CCCCC1 +CH$IUPAC: InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2 +CH$LINK: CAS 84-62-8 +CH$LINK: CHEBI 34693 +CH$LINK: KEGG C14529 +CH$LINK: PUBCHEM CID:6777 +CH$LINK: INCHIKEY VOWAEIGWURALJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6519 +CH$LINK: COMPTOX DTXSID5025021 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.982 min +MS$FOCUSED_ION: BASE_PEAK 331.1907 +MS$FOCUSED_ION: PRECURSOR_M/Z 331.1904 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4541681 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-6cf7e0cda055084ba25d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 149.0235 C8H5O3+ 1 149.0233 1.26 + 167.0339 C8H7O4+ 1 167.0339 0.34 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 149.0235 74534.3 999 + 167.0339 3469.6 46 +// diff --git a/UFZ/MSBNK-UFZ-WANA079613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA079613D9F1PH.txt new file mode 100644 index 00000000000..9af4f888e40 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA079613D9F1PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA079613D9F1PH +RECORD_TITLE: Dicyclohexylphthalate; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dicyclohexylphthalate +CH$NAME: Dicyclohexyl phthalate +CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H26O4 +CH$EXACT_MASS: 330.183109312 +CH$SMILES: O=C(OC1CCCCC1)C1=CC=CC=C1C(=O)OC1CCCCC1 +CH$IUPAC: InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2 +CH$LINK: CAS 84-62-8 +CH$LINK: CHEBI 34693 +CH$LINK: KEGG C14529 +CH$LINK: PUBCHEM CID:6777 +CH$LINK: INCHIKEY VOWAEIGWURALJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6519 +CH$LINK: COMPTOX DTXSID5025021 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.982 min +MS$FOCUSED_ION: BASE_PEAK 331.1907 +MS$FOCUSED_ION: PRECURSOR_M/Z 331.1904 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4541681 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-431308b2947a74376864 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 149.0232 C8H5O3+ 1 149.0233 -0.48 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 149.0232 16104.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0796155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0796155BE0PH.txt new file mode 100644 index 00000000000..9fac54102af --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0796155BE0PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA0796155BE0PH +RECORD_TITLE: Dicyclohexylphthalate; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dicyclohexylphthalate +CH$NAME: Dicyclohexyl phthalate +CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H26O4 +CH$EXACT_MASS: 330.183109312 +CH$SMILES: O=C(OC1CCCCC1)C1=CC=CC=C1C(=O)OC1CCCCC1 +CH$IUPAC: InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2 +CH$LINK: CAS 84-62-8 +CH$LINK: CHEBI 34693 +CH$LINK: KEGG C14529 +CH$LINK: PUBCHEM CID:6777 +CH$LINK: INCHIKEY VOWAEIGWURALJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6519 +CH$LINK: COMPTOX DTXSID5025021 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.982 min +MS$FOCUSED_ION: BASE_PEAK 331.1907 +MS$FOCUSED_ION: PRECURSOR_M/Z 331.1904 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4541681 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-431308b2947a74376864 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 149.0232 C8H5O3+ 1 149.0233 -0.68 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 149.0232 28001.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0796213166PH.txt b/UFZ/MSBNK-UFZ-WANA0796213166PH.txt new file mode 100644 index 00000000000..05f241df900 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0796213166PH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA0796213166PH +RECORD_TITLE: Dicyclohexylphthalate; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dicyclohexylphthalate +CH$NAME: Dicyclohexyl phthalate +CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H26O4 +CH$EXACT_MASS: 330.183109312 +CH$SMILES: O=C(OC1CCCCC1)C1=CC=CC=C1C(=O)OC1CCCCC1 +CH$IUPAC: InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2 +CH$LINK: CAS 84-62-8 +CH$LINK: CHEBI 34693 +CH$LINK: KEGG C14529 +CH$LINK: PUBCHEM CID:6777 +CH$LINK: INCHIKEY VOWAEIGWURALJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6519 +CH$LINK: COMPTOX DTXSID5025021 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.124 min +MS$FOCUSED_ION: BASE_PEAK 331.1904 +MS$FOCUSED_ION: PRECURSOR_M/Z 331.1904 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3158148.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-ba38d98cf9bc2c9aa64e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -3.2 + 83.0857 C6H11+ 1 83.0855 1.55 + 121.0286 C7H5O2+ 1 121.0284 1.27 + 149.0235 C8H5O3+ 1 149.0233 0.87 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 55.0541 3756.6 14 + 83.0857 5458.3 20 + 121.0286 9020.8 34 + 149.0235 262786.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0796237762PH.txt b/UFZ/MSBNK-UFZ-WANA0796237762PH.txt new file mode 100644 index 00000000000..78995199160 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0796237762PH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA0796237762PH +RECORD_TITLE: Dicyclohexylphthalate; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dicyclohexylphthalate +CH$NAME: Dicyclohexyl phthalate +CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H26O4 +CH$EXACT_MASS: 330.183109312 +CH$SMILES: O=C(OC1CCCCC1)C1=CC=CC=C1C(=O)OC1CCCCC1 +CH$IUPAC: InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2 +CH$LINK: CAS 84-62-8 +CH$LINK: CHEBI 34693 +CH$LINK: KEGG C14529 +CH$LINK: PUBCHEM CID:6777 +CH$LINK: INCHIKEY VOWAEIGWURALJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6519 +CH$LINK: COMPTOX DTXSID5025021 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.124 min +MS$FOCUSED_ION: BASE_PEAK 331.1904 +MS$FOCUSED_ION: PRECURSOR_M/Z 331.1904 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3158148.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-d3f99235c03833b848ce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -4.45 + 65.0386 C5H5+ 1 65.0386 0.14 + 83.0855 C6H11+ 1 83.0855 -0.74 + 93.0335 C6H5O+ 1 93.0335 0.26 + 121.0286 C7H5O2+ 1 121.0284 1.65 + 149.0235 C8H5O3+ 1 149.0233 1.08 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 55.054 2385.7 18 + 65.0386 1283.2 9 + 83.0855 2711 20 + 93.0335 1647.7 12 + 121.0286 16113.4 121 + 149.0235 132145.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA079625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA079625AF82PH.txt new file mode 100644 index 00000000000..e58f5acf3f7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA079625AF82PH.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-UFZ-WANA079625AF82PH +RECORD_TITLE: Dicyclohexylphthalate; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dicyclohexylphthalate +CH$NAME: Dicyclohexyl phthalate +CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H26O4 +CH$EXACT_MASS: 330.183109312 +CH$SMILES: O=C(OC1CCCCC1)C1=CC=CC=C1C(=O)OC1CCCCC1 +CH$IUPAC: InChI=1S/C20H26O4/c21-19(23-15-9-3-1-4-10-15)17-13-7-8-14-18(17)20(22)24-16-11-5-2-6-12-16/h7-8,13-16H,1-6,9-12H2 +CH$LINK: CAS 84-62-8 +CH$LINK: CHEBI 34693 +CH$LINK: KEGG C14529 +CH$LINK: PUBCHEM CID:6777 +CH$LINK: INCHIKEY VOWAEIGWURALJQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6519 +CH$LINK: COMPTOX DTXSID5025021 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.124 min +MS$FOCUSED_ION: BASE_PEAK 331.1904 +MS$FOCUSED_ION: PRECURSOR_M/Z 331.1904 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3158148.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-a111214e6aa9592f3db7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -3.2 + 65.0385 C5H5+ 1 65.0386 -1.5 + 93.0337 C6H5O+ 1 93.0335 2.39 + 121.0285 C7H5O2+ 1 121.0284 0.83 + 149.0234 C8H5O3+ 1 149.0233 0.46 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 55.0541 2351.2 33 + 65.0385 3268.6 46 + 93.0337 2838.8 40 + 121.0285 17024.4 242 + 149.0234 70262.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA081301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA081301AD6CPH.txt new file mode 100644 index 00000000000..86c5997ff12 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA081301AD6CPH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA081301AD6CPH +RECORD_TITLE: Triethylphosphate; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Triethylphosphate +CH$NAME: triethyl phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H15O4P +CH$EXACT_MASS: 182.07079559 +CH$SMILES: CCOP(=O)(OCC)OCC +CH$IUPAC: InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 +CH$LINK: CAS 78-40-0 +CH$LINK: CHEBI 45927 +CH$LINK: PUBCHEM CID:6535 +CH$LINK: INCHIKEY DQWPFSLDHJDLRL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6287 +CH$LINK: COMPTOX DTXSID8026228 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.588 min +MS$FOCUSED_ION: BASE_PEAK 183.0787 +MS$FOCUSED_ION: PRECURSOR_M/Z 183.0781 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18203842 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-21f46c12c610f6c0347d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9842 H4O4P+ 1 98.9842 0.58 + 127.0155 C2H8O4P+ 1 127.0155 0.49 + 155.0469 C4H12O4P+ 1 155.0468 0.55 + 183.0782 C6H16O4P+ 1 183.0781 0.69 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 98.9842 559440.7 121 + 127.0155 1051295.5 228 + 155.0469 2150972 466 + 183.0782 4603978.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA081303B085PH.txt b/UFZ/MSBNK-UFZ-WANA081303B085PH.txt new file mode 100644 index 00000000000..5bf35e766fe --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA081303B085PH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA081303B085PH +RECORD_TITLE: Triethylphosphate; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Triethylphosphate +CH$NAME: triethyl phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H15O4P +CH$EXACT_MASS: 182.07079559 +CH$SMILES: CCOP(=O)(OCC)OCC +CH$IUPAC: InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 +CH$LINK: CAS 78-40-0 +CH$LINK: CHEBI 45927 +CH$LINK: PUBCHEM CID:6535 +CH$LINK: INCHIKEY DQWPFSLDHJDLRL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6287 +CH$LINK: COMPTOX DTXSID8026228 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.588 min +MS$FOCUSED_ION: BASE_PEAK 183.0787 +MS$FOCUSED_ION: PRECURSOR_M/Z 183.0781 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18203842 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a7j-2900000000-9e3e2f1e9989a8f5f73d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9842 H4O4P+ 1 98.9842 0.5 + 127.0155 C2H8O4P+ 1 127.0155 0.55 + 155.0469 C4H12O4P+ 1 155.0468 0.65 + 183.0782 C6H16O4P+ 1 183.0781 0.77 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 98.9842 2719144.5 778 + 127.0155 3015583 863 + 155.0469 3487201.8 999 + 183.0782 3233990 926 +// diff --git a/UFZ/MSBNK-UFZ-WANA081305070APH.txt b/UFZ/MSBNK-UFZ-WANA081305070APH.txt new file mode 100644 index 00000000000..988958327c1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA081305070APH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA081305070APH +RECORD_TITLE: Triethylphosphate; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Triethylphosphate +CH$NAME: triethyl phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H15O4P +CH$EXACT_MASS: 182.07079559 +CH$SMILES: CCOP(=O)(OCC)OCC +CH$IUPAC: InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 +CH$LINK: CAS 78-40-0 +CH$LINK: CHEBI 45927 +CH$LINK: PUBCHEM CID:6535 +CH$LINK: INCHIKEY DQWPFSLDHJDLRL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6287 +CH$LINK: COMPTOX DTXSID8026228 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.588 min +MS$FOCUSED_ION: BASE_PEAK 183.0787 +MS$FOCUSED_ION: PRECURSOR_M/Z 183.0781 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18203842 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-002b-7900000000-965a1213ee6858005d8e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9842 H4O4P+ 1 98.9842 0.66 + 127.0156 C2H8O4P+ 1 127.0155 0.73 + 155.0469 C4H12O4P+ 1 155.0468 0.74 + 183.0783 C6H16O4P+ 1 183.0781 1.02 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 98.9842 6147535 999 + 127.0156 3765023.2 611 + 155.0469 2462582.5 400 + 183.0783 842475.2 136 +// diff --git a/UFZ/MSBNK-UFZ-WANA081311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA081311C9CFPH.txt new file mode 100644 index 00000000000..a1230565cbf --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA081311C9CFPH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA081311C9CFPH +RECORD_TITLE: Triethylphosphate; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Triethylphosphate +CH$NAME: triethyl phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H15O4P +CH$EXACT_MASS: 182.07079559 +CH$SMILES: CCOP(=O)(OCC)OCC +CH$IUPAC: InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 +CH$LINK: CAS 78-40-0 +CH$LINK: CHEBI 45927 +CH$LINK: PUBCHEM CID:6535 +CH$LINK: INCHIKEY DQWPFSLDHJDLRL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6287 +CH$LINK: COMPTOX DTXSID8026228 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.581 min +MS$FOCUSED_ION: BASE_PEAK 183.0788 +MS$FOCUSED_ION: PRECURSOR_M/Z 183.0781 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16380179 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9400000000-2025dfe7bf246e306a9d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.9738 H2O3P+ 1 80.9736 2.02 + 98.9842 H4O4P+ 1 98.9842 0.2 + 127.0155 C2H8O4P+ 1 127.0155 0.11 + 155.0468 C4H12O4P+ 1 155.0468 0.49 + 183.0782 C6H16O4P+ 1 183.0781 0.61 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 80.9738 8334.5 1 + 98.9842 6004963 999 + 127.0155 1984504.1 330 + 155.0468 627241.2 104 + 183.0782 92524 15 +// diff --git a/UFZ/MSBNK-UFZ-WANA081313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA081313D9F1PH.txt new file mode 100644 index 00000000000..dd32c74e1df --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA081313D9F1PH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA081313D9F1PH +RECORD_TITLE: Triethylphosphate; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Triethylphosphate +CH$NAME: triethyl phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H15O4P +CH$EXACT_MASS: 182.07079559 +CH$SMILES: CCOP(=O)(OCC)OCC +CH$IUPAC: InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 +CH$LINK: CAS 78-40-0 +CH$LINK: CHEBI 45927 +CH$LINK: PUBCHEM CID:6535 +CH$LINK: INCHIKEY DQWPFSLDHJDLRL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6287 +CH$LINK: COMPTOX DTXSID8026228 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.581 min +MS$FOCUSED_ION: BASE_PEAK 183.0788 +MS$FOCUSED_ION: PRECURSOR_M/Z 183.0781 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16380179 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9100000000-359ffa96397245c3fcf2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.9737 H2O3P+ 1 80.9736 1.27 + 98.9842 H4O4P+ 1 98.9842 0.05 + 127.0155 C2H8O4P+ 1 127.0155 -0.01 + 155.0468 C4H12O4P+ 1 155.0468 0.49 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 80.9737 19282.5 1 + 98.9842 10301636 999 + 127.0155 1399823.5 135 + 155.0468 236516.7 22 +// diff --git a/UFZ/MSBNK-UFZ-WANA0813155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0813155BE0PH.txt new file mode 100644 index 00000000000..9b1a04d652e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0813155BE0PH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA0813155BE0PH +RECORD_TITLE: Triethylphosphate; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Triethylphosphate +CH$NAME: triethyl phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H15O4P +CH$EXACT_MASS: 182.07079559 +CH$SMILES: CCOP(=O)(OCC)OCC +CH$IUPAC: InChI=1S/C6H15O4P/c1-4-8-11(7,9-5-2)10-6-3/h4-6H2,1-3H3 +CH$LINK: CAS 78-40-0 +CH$LINK: CHEBI 45927 +CH$LINK: PUBCHEM CID:6535 +CH$LINK: INCHIKEY DQWPFSLDHJDLRL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6287 +CH$LINK: COMPTOX DTXSID8026228 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.581 min +MS$FOCUSED_ION: BASE_PEAK 183.0788 +MS$FOCUSED_ION: PRECURSOR_M/Z 183.0781 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16380179 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-351ea2c4f9b6bf9e68ae +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.9736 H2O3P+ 1 80.9736 -0.24 + 98.9841 H4O4P+ 1 98.9842 -0.34 + 127.0154 C2H8O4P+ 1 127.0155 -0.37 + 155.0471 C4H12O4P+ 1 155.0468 1.86 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 80.9736 35815.2 1 + 98.9841 25026082 999 + 127.0154 1081771.6 43 + 155.0471 75162.3 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA081401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA081401AD6CPH.txt new file mode 100644 index 00000000000..944b9087f4d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA081401AD6CPH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA081401AD6CPH +RECORD_TITLE: Tris(2-ethylhexl)phosphate; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tris(2-ethylhexl)phosphate +CH$NAME: tris(2-ethylhexyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H51O4P +CH$EXACT_MASS: 434.352496742 +CH$SMILES: CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC +CH$IUPAC: InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 +CH$LINK: CAS 78-42-2 +CH$LINK: CHEBI 181994 +CH$LINK: PUBCHEM CID:6537 +CH$LINK: INCHIKEY GTVWRXDRKAHEAD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6289 +CH$LINK: COMPTOX DTXSID0021414 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.260 min +MS$FOCUSED_ION: BASE_PEAK 435.3613 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.3598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18290680 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9300000000-f87a9d240ca60e69cd74 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9845 H4O4P+ 1 98.9842 3.28 + 169.0195 C11H6P+ 1 169.0202 -4.19 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 98.9845 2771.9 999 + 169.0195 1019.3 367 +// diff --git a/UFZ/MSBNK-UFZ-WANA081403B085PH.txt b/UFZ/MSBNK-UFZ-WANA081403B085PH.txt new file mode 100644 index 00000000000..fca3f6d0b3e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA081403B085PH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA081403B085PH +RECORD_TITLE: Tris(2-ethylhexl)phosphate; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tris(2-ethylhexl)phosphate +CH$NAME: tris(2-ethylhexyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H51O4P +CH$EXACT_MASS: 434.352496742 +CH$SMILES: CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC +CH$IUPAC: InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 +CH$LINK: CAS 78-42-2 +CH$LINK: CHEBI 181994 +CH$LINK: PUBCHEM CID:6537 +CH$LINK: INCHIKEY GTVWRXDRKAHEAD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6289 +CH$LINK: COMPTOX DTXSID0021414 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.260 min +MS$FOCUSED_ION: BASE_PEAK 435.3613 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.3598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18290680 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-db88bd5cca88409f7224 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9845 H4O4P+ 1 98.9842 2.97 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 98.9845 4843.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA081405070APH.txt b/UFZ/MSBNK-UFZ-WANA081405070APH.txt new file mode 100644 index 00000000000..f457b9a59fa --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA081405070APH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA081405070APH +RECORD_TITLE: Tris(2-ethylhexl)phosphate; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tris(2-ethylhexl)phosphate +CH$NAME: tris(2-ethylhexyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H51O4P +CH$EXACT_MASS: 434.352496742 +CH$SMILES: CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC +CH$IUPAC: InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 +CH$LINK: CAS 78-42-2 +CH$LINK: CHEBI 181994 +CH$LINK: PUBCHEM CID:6537 +CH$LINK: INCHIKEY GTVWRXDRKAHEAD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6289 +CH$LINK: COMPTOX DTXSID0021414 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.260 min +MS$FOCUSED_ION: BASE_PEAK 435.3613 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.3598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18290680 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-db88bd5cca88409f7224 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9845 H4O4P+ 1 98.9842 3.74 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 98.9845 5408.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA081411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA081411C9CFPH.txt new file mode 100644 index 00000000000..5c705971535 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA081411C9CFPH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA081411C9CFPH +RECORD_TITLE: Tris(2-ethylhexl)phosphate; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tris(2-ethylhexl)phosphate +CH$NAME: tris(2-ethylhexyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H51O4P +CH$EXACT_MASS: 434.352496742 +CH$SMILES: CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC +CH$IUPAC: InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 +CH$LINK: CAS 78-42-2 +CH$LINK: CHEBI 181994 +CH$LINK: PUBCHEM CID:6537 +CH$LINK: INCHIKEY GTVWRXDRKAHEAD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6289 +CH$LINK: COMPTOX DTXSID0021414 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.318 min +MS$FOCUSED_ION: BASE_PEAK 435.3609 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.3598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2936026 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-db88bd5cca88409f7224 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9845 H4O4P+ 1 98.9842 3.36 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 98.9845 7089.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA081413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA081413D9F1PH.txt new file mode 100644 index 00000000000..ef713b9d579 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA081413D9F1PH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA081413D9F1PH +RECORD_TITLE: Tris(2-ethylhexl)phosphate; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tris(2-ethylhexl)phosphate +CH$NAME: tris(2-ethylhexyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H51O4P +CH$EXACT_MASS: 434.352496742 +CH$SMILES: CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC +CH$IUPAC: InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 +CH$LINK: CAS 78-42-2 +CH$LINK: CHEBI 181994 +CH$LINK: PUBCHEM CID:6537 +CH$LINK: INCHIKEY GTVWRXDRKAHEAD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6289 +CH$LINK: COMPTOX DTXSID0021414 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.318 min +MS$FOCUSED_ION: BASE_PEAK 435.3609 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.3598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2936026 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-db88bd5cca88409f7224 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9845 H4O4P+ 1 98.9842 3.67 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 98.9845 7225.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0814155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0814155BE0PH.txt new file mode 100644 index 00000000000..6353ac89d36 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0814155BE0PH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA0814155BE0PH +RECORD_TITLE: Tris(2-ethylhexl)phosphate; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tris(2-ethylhexl)phosphate +CH$NAME: tris(2-ethylhexyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H51O4P +CH$EXACT_MASS: 434.352496742 +CH$SMILES: CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC +CH$IUPAC: InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3 +CH$LINK: CAS 78-42-2 +CH$LINK: CHEBI 181994 +CH$LINK: PUBCHEM CID:6537 +CH$LINK: INCHIKEY GTVWRXDRKAHEAD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6289 +CH$LINK: COMPTOX DTXSID0021414 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.318 min +MS$FOCUSED_ION: BASE_PEAK 435.3609 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.3598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2936026 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-db88bd5cca88409f7224 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9845 H4O4P+ 1 98.9842 3.59 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 98.9845 7142.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA081501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA081501AD6CPH.txt new file mode 100644 index 00000000000..f9b9cc6cf2c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA081501AD6CPH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA081501AD6CPH +RECORD_TITLE: Tricresylphosphate; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tricresylphosphate +CH$NAME: Tricresyl phosphate +CH$NAME: tris(4-methylphenyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H21O4P +CH$EXACT_MASS: 368.117745782 +CH$SMILES: CC1=CC=C(OP(=O)(OC2=CC=C(C)C=C2)OC2=CC=C(C)C=C2)C=C1 +CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 +CH$LINK: CAS 78-30-8 +CH$LINK: PUBCHEM CID:6529 +CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6281 +CH$LINK: COMPTOX DTXSID5052676 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.886 min +MS$FOCUSED_ION: BASE_PEAK 369.1263 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.125 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3161037.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0009000000-f35198ad66816f37f07e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 166.0769 C13H10+ 1 166.0777 -4.61 + 369.125 C21H22O4P+ 1 369.125 -0.13 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 166.0769 2170.2 2 + 369.125 1062004 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA081503B085PH.txt b/UFZ/MSBNK-UFZ-WANA081503B085PH.txt new file mode 100644 index 00000000000..a162b0b7508 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA081503B085PH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA081503B085PH +RECORD_TITLE: Tricresylphosphate; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tricresylphosphate +CH$NAME: Tricresyl phosphate +CH$NAME: tris(4-methylphenyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H21O4P +CH$EXACT_MASS: 368.117745782 +CH$SMILES: CC1=CC=C(OP(=O)(OC2=CC=C(C)C=C2)OC2=CC=C(C)C=C2)C=C1 +CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 +CH$LINK: CAS 78-30-8 +CH$LINK: PUBCHEM CID:6529 +CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6281 +CH$LINK: COMPTOX DTXSID5052676 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.886 min +MS$FOCUSED_ION: BASE_PEAK 369.1263 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.125 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3161037.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0009000000-ec1eb895fe79a2c1142b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 369.125 C21H22O4P+ 1 369.125 -0.13 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 369.125 3947436.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA081505070APH.txt b/UFZ/MSBNK-UFZ-WANA081505070APH.txt new file mode 100644 index 00000000000..21c5a52901c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA081505070APH.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-UFZ-WANA081505070APH +RECORD_TITLE: Tricresylphosphate; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tricresylphosphate +CH$NAME: Tricresyl phosphate +CH$NAME: tris(4-methylphenyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H21O4P +CH$EXACT_MASS: 368.117745782 +CH$SMILES: CC1=CC=C(OP(=O)(OC2=CC=C(C)C=C2)OC2=CC=C(C)C=C2)C=C1 +CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 +CH$LINK: CAS 78-30-8 +CH$LINK: PUBCHEM CID:6529 +CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6281 +CH$LINK: COMPTOX DTXSID5052676 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.886 min +MS$FOCUSED_ION: BASE_PEAK 369.1263 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.125 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3161037.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0009000000-bbd3c7cb8c8f482bc389 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0494 C7H7O+ 1 107.0491 2.78 + 165.0696 C13H9+ 1 165.0699 -1.41 + 166.0777 C13H10+ 1 166.0777 -0.11 + 181.1012 C14H13+ 1 181.1012 0.01 + 189.0311 C7H10O4P+ 1 189.0311 -0.34 + 199.1117 C14H15O+ 1 199.1117 -0.19 + 243.0574 C14H12O2P+ 1 243.0569 2.03 + 256.1245 C20H16+ 1 256.1247 -0.53 + 261.0674 C14H14O3P+ 1 261.0675 -0.35 + 271.1485 C21H19+ 1 271.1481 1.46 + 279.0777 C14H16O4P+ 1 279.0781 -1.42 + 369.1249 C21H22O4P+ 1 369.125 -0.46 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 107.0494 23463.7 3 + 165.0696 32333.1 5 + 166.0777 135806.9 21 + 181.1012 111734 17 + 189.0311 29713.2 4 + 199.1117 40947.9 6 + 243.0574 45093.1 7 + 256.1245 58807.7 9 + 261.0674 219295.1 35 + 271.1485 11920.7 1 + 279.0777 40857.5 6 + 369.1249 6255164.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA081511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA081511C9CFPH.txt new file mode 100644 index 00000000000..fa24ab74915 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA081511C9CFPH.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-UFZ-WANA081511C9CFPH +RECORD_TITLE: Tricresylphosphate; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tricresylphosphate +CH$NAME: Tricresyl phosphate +CH$NAME: tris(4-methylphenyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H21O4P +CH$EXACT_MASS: 368.117745782 +CH$SMILES: CC1=CC=C(OP(=O)(OC2=CC=C(C)C=C2)OC2=CC=C(C)C=C2)C=C1 +CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 +CH$LINK: CAS 78-30-8 +CH$LINK: PUBCHEM CID:6529 +CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6281 +CH$LINK: COMPTOX DTXSID5052676 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.959 min +MS$FOCUSED_ION: BASE_PEAK 369.1262 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.125 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 57246580 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-1956000000-7f5ae7e8e1fe45066fe3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0541 C6H7+ 1 79.0542 -1.77 + 91.0543 C7H7+ 1 91.0542 0.62 + 105.0702 C8H9+ 1 105.0699 3.13 + 107.0492 C7H7O+ 1 107.0491 0.44 + 109.0649 C7H9O+ 1 109.0648 1.12 + 141.07 C11H9+ 1 141.0699 0.95 + 153.0101 C7H6O2P+ 1 153.01 0.98 + 153.07 C12H9+ 1 153.0699 1.02 + 154.0178 C7H7O2P+ 1 154.0178 0.17 + 155.0257 C7H8O2P+ 1 155.0256 0.26 + 165.07 C13H9+ 1 165.0699 0.96 + 166.0778 C13H10+ 1 166.0777 0.68 + 179.0856 C14H11+ 1 179.0855 0.43 + 180.0934 C14H12+ 1 180.0934 0.43 + 181.1013 C14H13+ 1 181.1012 0.44 + 187.0154 C7H8O4P+ 1 187.0155 -0.59 + 189.0313 C7H10O4P+ 1 189.0311 0.73 + 196.0875 C14H12O+ 1 196.0883 -3.91 + 197.0962 C14H13O+ 1 197.0961 0.62 + 199.1119 C14H15O+ 1 199.1117 0.63 + 233.0724 C13H14O2P+ 1 233.0726 -0.74 + 241.1013 C19H13+ 1 241.1012 0.32 + 243.0571 C14H12O2P+ 1 243.0569 0.69 + 255.1173 C20H15+ 1 255.1168 1.96 + 256.1249 C20H16+ 1 256.1247 1.13 + 261.0677 C14H14O3P+ 1 261.0675 0.8 + 263.0839 C14H16O3P+ 1 263.0832 3.01 + 271.1482 C21H19+ 1 271.1481 0.09 + 275.0834 C15H16O3P+ 1 275.0832 0.73 + 277.0629 C14H14O4P+ 1 277.0624 1.65 + 279.0782 C14H16O4P+ 1 279.0781 0.56 + 333.1054 C21H18O2P+ 1 333.1039 4.52 + 351.1145 C21H20O3P+ 1 351.1145 0.2 + 369.1251 C21H22O4P+ 1 369.125 0.28 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 79.0541 62861.9 13 + 91.0543 667306.7 141 + 105.0702 22372.7 4 + 107.0492 704783.2 149 + 109.0649 113573.9 24 + 141.07 54100.1 11 + 153.0101 40129 8 + 153.07 174600.9 37 + 154.0178 35623.6 7 + 155.0257 24695.8 5 + 165.07 768485.2 162 + 166.0778 2588287 548 + 179.0856 250295 53 + 180.0934 42018.3 8 + 181.1013 944269.1 200 + 187.0154 16948.4 3 + 189.0313 216330.4 45 + 196.0875 17399.6 3 + 197.0962 54242 11 + 199.1119 334865.6 71 + 233.0724 22509.9 4 + 241.1013 87619.4 18 + 243.0571 804104.2 170 + 255.1173 26728.6 5 + 256.1249 622679.8 132 + 261.0677 1880189.1 398 + 263.0839 15627.5 3 + 271.1482 70406.6 14 + 275.0834 34706.4 7 + 277.0629 28817.8 6 + 279.0782 643935.7 136 + 333.1054 25026.1 5 + 351.1145 41555.5 8 + 369.1251 4710573.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA081513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA081513D9F1PH.txt new file mode 100644 index 00000000000..2e6aad5be08 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA081513D9F1PH.txt @@ -0,0 +1,137 @@ +ACCESSION: MSBNK-UFZ-WANA081513D9F1PH +RECORD_TITLE: Tricresylphosphate; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tricresylphosphate +CH$NAME: Tricresyl phosphate +CH$NAME: tris(4-methylphenyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H21O4P +CH$EXACT_MASS: 368.117745782 +CH$SMILES: CC1=CC=C(OP(=O)(OC2=CC=C(C)C=C2)OC2=CC=C(C)C=C2)C=C1 +CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 +CH$LINK: CAS 78-30-8 +CH$LINK: PUBCHEM CID:6529 +CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6281 +CH$LINK: COMPTOX DTXSID5052676 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.959 min +MS$FOCUSED_ION: BASE_PEAK 369.1262 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.125 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 57246580 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014l-2940000000-ecace708338c598136ed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.92 + 77.0386 C6H5+ 1 77.0386 0.02 + 79.0542 C6H7+ 1 79.0542 0.07 + 91.0543 C7H7+ 1 91.0542 0.7 + 105.0699 C8H9+ 1 105.0699 0.59 + 107.0492 C7H7O+ 1 107.0491 0.44 + 108.057 C7H8O+ 1 108.057 0.01 + 109.0648 C7H9O+ 1 109.0648 0.49 + 121.0654 C8H9O+ 1 121.0648 4.91 + 129.0699 C10H9+ 1 129.0699 0.37 + 141.0701 C11H9+ 1 141.0699 1.71 + 152.0622 C12H8+ 1 152.0621 1.14 + 153.01 C7H6O2P+ 1 153.01 0.28 + 153.07 C12H9+ 1 153.0699 0.72 + 154.0179 C7H7O2P+ 1 154.0178 0.27 + 155.0255 C7H8O2P+ 1 155.0256 -0.82 + 165.0701 C13H9+ 1 165.0699 1.15 + 166.0778 C13H10+ 1 166.0777 0.59 + 169.1014 C13H13+ 1 169.1012 1.48 + 171.0204 C7H8O3P+ 1 171.0206 -0.65 + 178.0777 C14H10+ 1 178.0777 0.25 + 179.0857 C14H11+ 1 179.0855 1.11 + 180.0934 C14H12+ 1 180.0934 0.35 + 181.1013 C14H13+ 1 181.1012 0.52 + 184.0888 C13H12O+ 1 184.0883 2.75 + 187.0158 C7H8O4P+ 1 187.0155 1.53 + 189.0312 C7H10O4P+ 1 189.0311 0.33 + 196.0884 C14H12O+ 1 196.0883 0.61 + 197.0965 C14H13O+ 1 197.0961 1.85 + 198.1047 C14H14O+ 1 198.1039 4.01 + 199.1119 C14H15O+ 1 199.1117 0.71 + 215.0624 C13H12OP+ 1 215.062 1.92 + 215.085 C17H11+ 1 215.0855 -2.48 + 229.102 C18H13+ 1 229.1012 3.58 + 233.0727 C13H14O2P+ 1 233.0726 0.57 + 241.1016 C19H13+ 1 241.1012 1.59 + 243.0571 C14H12O2P+ 1 243.0569 0.81 + 255.1169 C20H15+ 1 255.1168 0.35 + 256.125 C20H16+ 1 256.1247 1.36 + 261.0677 C14H14O3P+ 1 261.0675 0.68 + 271.148 C21H19+ 1 271.1481 -0.47 + 275.0835 C15H16O3P+ 1 275.0832 1.29 + 277.0626 C14H14O4P+ 1 277.0624 0.55 + 279.0782 C14H16O4P+ 1 279.0781 0.56 + 351.1148 C21H20O3P+ 1 351.1145 0.98 + 369.1251 C21H22O4P+ 1 369.125 0.2 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 65.0384 20967 6 + 77.0386 12592.1 4 + 79.0542 132630.2 42 + 91.0543 1622546.2 519 + 105.0699 28229 9 + 107.0492 1168728.4 374 + 108.057 20770.8 6 + 109.0648 152169.3 48 + 121.0654 8276.1 2 + 129.0699 17529.5 5 + 141.0701 81304.3 26 + 152.0622 20991.6 6 + 153.01 68105.4 21 + 153.07 189564.5 60 + 154.0179 88775.5 28 + 155.0255 37454.6 11 + 165.0701 1298617.8 415 + 166.0778 3119212.5 999 + 169.1014 22084.4 7 + 171.0204 14880.5 4 + 178.0777 22887.1 7 + 179.0857 262913.8 84 + 180.0934 83824.7 26 + 181.1013 556215.7 178 + 184.0888 18601.1 5 + 187.0158 26365.2 8 + 189.0312 127391.4 40 + 196.0884 140084.8 44 + 197.0965 38626 12 + 198.1047 9003.7 2 + 199.1119 137423 44 + 215.0624 33778.1 10 + 215.085 12274.4 3 + 229.102 15139 4 + 233.0727 37707.8 12 + 241.1016 133512.4 42 + 243.0571 970848.4 310 + 255.1169 67105.3 21 + 256.125 374994.5 120 + 261.0677 1261649.2 404 + 271.148 24757.5 7 + 275.0835 37414.8 11 + 277.0626 10081.2 3 + 279.0782 909259.1 291 + 351.1148 13406.8 4 + 369.1251 615366.2 197 +// diff --git a/UFZ/MSBNK-UFZ-WANA0815155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0815155BE0PH.txt new file mode 100644 index 00000000000..8045654774c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0815155BE0PH.txt @@ -0,0 +1,135 @@ +ACCESSION: MSBNK-UFZ-WANA0815155BE0PH +RECORD_TITLE: Tricresylphosphate; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tricresylphosphate +CH$NAME: Tricresyl phosphate +CH$NAME: tris(4-methylphenyl) phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H21O4P +CH$EXACT_MASS: 368.117745782 +CH$SMILES: CC1=CC=C(OP(=O)(OC2=CC=C(C)C=C2)OC2=CC=C(C)C=C2)C=C1 +CH$IUPAC: InChI=1S/C21H21O4P/c1-16-4-10-19(11-5-16)23-26(22,24-20-12-6-17(2)7-13-20)25-21-14-8-18(3)9-15-21/h4-15H,1-3H3 +CH$LINK: CAS 78-30-8 +CH$LINK: PUBCHEM CID:6529 +CH$LINK: INCHIKEY BOSMZFBHAYFUBJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6281 +CH$LINK: COMPTOX DTXSID5052676 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.959 min +MS$FOCUSED_ION: BASE_PEAK 369.1262 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.125 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 57246580 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014l-3920000000-821bd5ca0ebd9e82beaf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.1 + 77.0385 C6H5+ 1 77.0386 -0.58 + 79.0542 C6H7+ 1 79.0542 -0.03 + 91.0543 C7H7+ 1 91.0542 0.62 + 105.0703 C8H9+ 1 105.0699 3.93 + 107.0492 C7H7O+ 1 107.0491 0.44 + 108.0571 C7H8O+ 1 108.057 1.14 + 109.0648 C7H9O+ 1 109.0648 0.42 + 121.0643 C8H9O+ 1 121.0648 -3.97 + 129.07 C10H9+ 1 129.0699 1.2 + 141.07 C11H9+ 1 141.0699 1.17 + 152.0622 C12H8+ 1 152.0621 1.24 + 153.0102 C7H6O2P+ 1 153.01 1.08 + 153.0699 C12H9+ 1 153.0699 0.13 + 154.0179 C7H7O2P+ 1 154.0178 0.47 + 155.0253 C7H8O2P+ 1 155.0256 -2.3 + 165.0701 C13H9+ 1 165.0699 1.05 + 166.0778 C13H10+ 1 166.0777 0.49 + 169.1013 C13H13+ 1 169.1012 0.49 + 171.0203 C7H8O3P+ 1 171.0206 -1.72 + 178.0779 C14H10+ 1 178.0777 1.02 + 179.0857 C14H11+ 1 179.0855 0.77 + 180.0934 C14H12+ 1 180.0934 0.35 + 181.1013 C14H13+ 1 181.1012 0.69 + 184.0883 C13H12O+ 1 184.0883 0.34 + 187.0158 C7H8O4P+ 1 187.0155 1.77 + 189.0314 C7H10O4P+ 1 189.0311 1.46 + 195.0807 C14H11O+ 1 195.0804 1.3 + 196.0884 C14H12O+ 1 196.0883 0.76 + 197.0961 C14H13O+ 1 197.0961 0.07 + 198.1041 C14H14O+ 1 198.1039 1.16 + 199.1116 C14H15O+ 1 199.1117 -0.6 + 215.0621 C13H12OP+ 1 215.062 0.36 + 229.101 C18H13+ 1 229.1012 -0.62 + 233.0731 C13H14O2P+ 1 233.0726 2.14 + 240.0941 C19H12+ 1 240.0934 3.18 + 241.1015 C19H13+ 1 241.1012 1.15 + 243.0571 C14H12O2P+ 1 243.0569 0.75 + 255.117 C20H15+ 1 255.1168 0.64 + 256.1251 C20H16+ 1 256.1247 1.6 + 261.0677 C14H14O3P+ 1 261.0675 0.57 + 275.0836 C15H16O3P+ 1 275.0832 1.62 + 279.0782 C14H16O4P+ 1 279.0781 0.56 + 333.1029 C21H18O2P+ 1 333.1039 -2.9 + 369.1254 C21H22O4P+ 1 369.125 0.94 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 65.0384 66129.8 30 + 77.0385 17192.9 8 + 79.0542 197012.1 92 + 91.0543 1958073.6 915 + 105.0703 8065.5 3 + 107.0492 893955.4 418 + 108.0571 39690 18 + 109.0648 134719.2 63 + 121.0643 6858.7 3 + 129.07 8331.2 3 + 141.07 59475.7 27 + 152.0622 21000.1 9 + 153.0102 60928.6 28 + 153.0699 107181.3 50 + 154.0179 89951.5 42 + 155.0253 21951.9 10 + 165.0701 1330577.2 622 + 166.0778 2136210.5 999 + 169.1013 13959 6 + 171.0203 17422.4 8 + 178.0779 35934.2 16 + 179.0857 170235.4 79 + 180.0934 58797.8 27 + 181.1013 193221.1 90 + 184.0883 15028.1 7 + 187.0158 8807.7 4 + 189.0314 54523.3 25 + 195.0807 12243 5 + 196.0884 274319.5 128 + 197.0961 13439.8 6 + 198.1041 6937.5 3 + 199.1116 23142.5 10 + 215.0621 52298.2 24 + 229.101 9823.3 4 + 233.0731 11814.6 5 + 240.0941 10396.5 4 + 241.1015 114579.1 53 + 243.0571 502361.3 234 + 255.117 67352.4 31 + 256.1251 130047.5 60 + 261.0677 417857.9 195 + 275.0836 21616.9 10 + 279.0782 390490.4 182 + 333.1029 6904.9 3 + 369.1254 22832.8 10 +// diff --git a/UFZ/MSBNK-UFZ-WANA086601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA086601AD6CPH.txt new file mode 100644 index 00000000000..54fd6ecd73d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA086601AD6CPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA086601AD6CPH +RECORD_TITLE: Fenthion; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenthion +CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H15O3PS2 +CH$EXACT_MASS: 278.02002297 +CH$SMILES: COP(=S)(OC)OC1=CC=C(SC)C(C)=C1 +CH$IUPAC: InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3 +CH$LINK: CAS 55-38-9 +CH$LINK: CHEBI 34761 +CH$LINK: KEGG C14420 +CH$LINK: PUBCHEM CID:3346 +CH$LINK: INCHIKEY PNVJTZOFSHSLTO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3229 +CH$LINK: COMPTOX DTXSID8020620 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.161 min +MS$FOCUSED_ION: BASE_PEAK 279.0282 +MS$FOCUSED_ION: PRECURSOR_M/Z 279.0273 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5177871 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0090000000-1767e91354f92d438f81 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 231.0245 C9H12O3PS+ 1 231.0239 2.41 + 264.0047 C9H13O3PS2+ 1 264.0038 3.32 + 279.0279 C10H16O3PS2+ 1 279.0273 2.27 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 231.0245 68028.6 117 + 264.0047 1364.2 2 + 279.0279 576792.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA086603B085PH.txt b/UFZ/MSBNK-UFZ-WANA086603B085PH.txt new file mode 100644 index 00000000000..db1dee54c7f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA086603B085PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA086603B085PH +RECORD_TITLE: Fenthion; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenthion +CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H15O3PS2 +CH$EXACT_MASS: 278.02002297 +CH$SMILES: COP(=S)(OC)OC1=CC=C(SC)C(C)=C1 +CH$IUPAC: InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3 +CH$LINK: CAS 55-38-9 +CH$LINK: CHEBI 34761 +CH$LINK: KEGG C14420 +CH$LINK: PUBCHEM CID:3346 +CH$LINK: INCHIKEY PNVJTZOFSHSLTO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3229 +CH$LINK: COMPTOX DTXSID8020620 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.161 min +MS$FOCUSED_ION: BASE_PEAK 279.0282 +MS$FOCUSED_ION: PRECURSOR_M/Z 279.0273 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5177871 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0059-0090000000-7ac50f903f778363b405 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 149.0237 C8H5O3+ 1 149.0233 2.57 + 153.0374 C8H9OS+ 1 153.0369 3.73 + 231.0248 C9H12O3PS+ 1 231.0239 3.66 + 279.0283 C10H16O3PS2+ 1 279.0273 3.47 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 149.0237 2617.8 11 + 153.0374 1712.4 7 + 231.0248 203389.3 871 + 279.0283 233137.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA086605070APH.txt b/UFZ/MSBNK-UFZ-WANA086605070APH.txt new file mode 100644 index 00000000000..5aa4ec2c3cc --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA086605070APH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA086605070APH +RECORD_TITLE: Fenthion; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenthion +CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H15O3PS2 +CH$EXACT_MASS: 278.02002297 +CH$SMILES: COP(=S)(OC)OC1=CC=C(SC)C(C)=C1 +CH$IUPAC: InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3 +CH$LINK: CAS 55-38-9 +CH$LINK: CHEBI 34761 +CH$LINK: KEGG C14420 +CH$LINK: PUBCHEM CID:3346 +CH$LINK: INCHIKEY PNVJTZOFSHSLTO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3229 +CH$LINK: COMPTOX DTXSID8020620 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.161 min +MS$FOCUSED_ION: BASE_PEAK 279.0282 +MS$FOCUSED_ION: PRECURSOR_M/Z 279.0273 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5177871 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0090000000-874512dc9c403ca68882 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 149.0237 C8H5O3+ 1 149.0233 2.67 + 153.0376 C8H9OS+ 1 153.0369 4.53 + 216.0015 C8H9O3PS+ 1 216.0005 4.83 + 231.0249 C9H12O3PS+ 1 231.0239 4.13 + 247.0019 C9H12O2PS2+ 1 247.0011 3.2 + 279.0283 C10H16O3PS2+ 1 279.0273 3.69 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 149.0237 1343.3 7 + 153.0376 10196.1 53 + 216.0015 10151.7 53 + 231.0249 190263.8 999 + 247.0019 4515 23 + 279.0283 37775.2 198 +// diff --git a/UFZ/MSBNK-UFZ-WANA086611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA086611C9CFPH.txt new file mode 100644 index 00000000000..74b55c0526c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA086611C9CFPH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA086611C9CFPH +RECORD_TITLE: Fenthion; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenthion +CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H15O3PS2 +CH$EXACT_MASS: 278.02002297 +CH$SMILES: COP(=S)(OC)OC1=CC=C(SC)C(C)=C1 +CH$IUPAC: InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3 +CH$LINK: CAS 55-38-9 +CH$LINK: CHEBI 34761 +CH$LINK: KEGG C14420 +CH$LINK: PUBCHEM CID:3346 +CH$LINK: INCHIKEY PNVJTZOFSHSLTO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3229 +CH$LINK: COMPTOX DTXSID8020620 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.198 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 279.0273 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2261524.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0390000000-615c39c7347134d55496 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0546 C7H7+ 1 91.0542 4.31 + 93.0703 C7H9+ 1 93.0699 4.19 + 97.0111 C5H5S+ 1 97.0106 4.27 + 122.0189 C7H6S+ 1 122.0185 3.23 + 124.9826 C2H6O2PS+ 1 124.9821 4.37 + 137.0425 C8H9S+ 1 137.0419 4.24 + 138.0504 C8H10S+ 1 138.0498 4.31 + 142.9932 C2H8O3PS+ 1 142.9926 4.27 + 149.0239 C8H5O3+ 1 149.0233 3.82 + 153.0375 C8H9OS+ 1 153.0369 4.38 + 168.9879 C7H6OPS+ 1 168.9871 4.37 + 198.9986 C8H8O2PS+ 1 198.9977 4.54 + 200.0064 C8H9O2PS+ 1 200.0055 4.14 + 216.0013 C8H9O3PS+ 1 216.0005 4.12 + 217.0092 C8H10O3PS+ 1 217.0083 4.4 + 231.0248 C9H12O3PS+ 1 231.0239 3.77 + 247.002 C9H12O2PS2+ 1 247.0011 3.68 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 91.0546 1098.1 3 + 93.0703 1267.8 4 + 97.0111 3579.1 11 + 122.0189 745.1 2 + 124.9826 16788.7 55 + 137.0425 18166.3 60 + 138.0504 4422.4 14 + 142.9932 13819.6 45 + 149.0239 2881.3 9 + 153.0375 94245.6 313 + 168.9879 7062.5 23 + 198.9986 3318.1 11 + 200.0064 11136.1 37 + 216.0013 115791.9 385 + 217.0092 3339.6 11 + 231.0248 300193.5 999 + 247.002 8654 28 +// diff --git a/UFZ/MSBNK-UFZ-WANA086613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA086613D9F1PH.txt new file mode 100644 index 00000000000..30764167bd4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA086613D9F1PH.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-UFZ-WANA086613D9F1PH +RECORD_TITLE: Fenthion; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenthion +CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H15O3PS2 +CH$EXACT_MASS: 278.02002297 +CH$SMILES: COP(=S)(OC)OC1=CC=C(SC)C(C)=C1 +CH$IUPAC: InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3 +CH$LINK: CAS 55-38-9 +CH$LINK: CHEBI 34761 +CH$LINK: KEGG C14420 +CH$LINK: PUBCHEM CID:3346 +CH$LINK: INCHIKEY PNVJTZOFSHSLTO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3229 +CH$LINK: COMPTOX DTXSID8020620 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.198 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 279.0273 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2261524.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0gc0-0590000000-d86519288377b8332424 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.995 C2H3S+ 1 58.995 0.53 + 91.0546 C7H7+ 1 91.0542 4.22 + 93.0702 C7H9+ 1 93.0699 3.21 + 103.0546 C8H7+ 1 103.0542 3.95 + 122.0188 C7H6S+ 1 122.0185 2.73 + 124.9825 C2H6O2PS+ 1 124.9821 3.82 + 137.0425 C8H9S+ 1 137.0419 4.35 + 142.9933 C2H8O3PS+ 1 142.9926 4.8 + 153.0375 C8H9OS+ 1 153.0369 4.28 + 185.9903 C7H7O2PS+ 1 185.9899 2.08 + 198.9981 C8H8O2PS+ 1 198.9977 2.16 + 200.0063 C8H9O2PS+ 1 200.0055 3.61 + 216.0014 C8H9O3PS+ 1 216.0005 4.19 + 217.0089 C8H10O3PS+ 1 217.0083 2.71 + 231.0249 C9H12O3PS+ 1 231.0239 4.04 + 247.0019 C9H12O2PS2+ 1 247.0011 3.43 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 58.995 1445.4 15 + 91.0546 2464.8 27 + 93.0702 1892.3 20 + 103.0546 2310.5 25 + 122.0188 1602.7 17 + 124.9825 8904.8 97 + 137.0425 11450.5 125 + 142.9933 7751.5 85 + 153.0375 61007.5 669 + 185.9903 2742.1 30 + 198.9981 1277.6 14 + 200.0063 7838.1 86 + 216.0014 91018.5 999 + 217.0089 1972.7 21 + 231.0249 53263.3 584 + 247.0019 1409.2 15 +// diff --git a/UFZ/MSBNK-UFZ-WANA0866155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0866155BE0PH.txt new file mode 100644 index 00000000000..fc230cb682e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0866155BE0PH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA0866155BE0PH +RECORD_TITLE: Fenthion; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenthion +CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H15O3PS2 +CH$EXACT_MASS: 278.02002297 +CH$SMILES: COP(=S)(OC)OC1=CC=C(SC)C(C)=C1 +CH$IUPAC: InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3 +CH$LINK: CAS 55-38-9 +CH$LINK: CHEBI 34761 +CH$LINK: KEGG C14420 +CH$LINK: PUBCHEM CID:3346 +CH$LINK: INCHIKEY PNVJTZOFSHSLTO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3229 +CH$LINK: COMPTOX DTXSID8020620 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.198 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 279.0273 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2261524.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0gb9-1970000000-017fa9f7692a65f8204f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.995 C2H3S+ 1 58.995 0.08 + 91.0546 C7H7+ 1 91.0542 4.14 + 97.0111 C5H5S+ 1 97.0106 4.82 + 103.0547 C8H7+ 1 103.0542 4.76 + 122.0187 C7H6S+ 1 122.0185 1.73 + 124.9826 C2H6O2PS+ 1 124.9821 4.12 + 137.0426 C8H9S+ 1 137.0419 4.46 + 138.0503 C8H10S+ 1 138.0498 3.98 + 142.993 C2H8O3PS+ 1 142.9926 2.45 + 153.0375 C8H9OS+ 1 153.0369 4.18 + 168.9876 C7H6OPS+ 1 168.9871 2.47 + 185.9907 C7H7O2PS+ 1 185.9899 4.13 + 198.9983 C8H8O2PS+ 1 198.9977 3.08 + 216.0013 C8H9O3PS+ 1 216.0005 3.98 + 231.0248 C9H12O3PS+ 1 231.0239 3.84 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 58.995 1060.3 22 + 91.0546 2890.1 61 + 97.0111 4389.5 93 + 103.0547 2191.3 46 + 122.0187 1707.9 36 + 124.9826 5677.1 120 + 137.0426 5934.2 126 + 138.0503 1647.5 35 + 142.993 4489.5 95 + 153.0375 35382 751 + 168.9876 1759.9 37 + 185.9907 5408.6 114 + 198.9983 1542.1 32 + 216.0013 47007.7 999 + 231.0248 6084.7 129 +// diff --git a/UFZ/MSBNK-UFZ-WANA0866213166PH.txt b/UFZ/MSBNK-UFZ-WANA0866213166PH.txt new file mode 100644 index 00000000000..38684898c05 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0866213166PH.txt @@ -0,0 +1,142 @@ +ACCESSION: MSBNK-UFZ-WANA0866213166PH +RECORD_TITLE: Fenthion; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenthion +CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H15O3PS2 +CH$EXACT_MASS: 278.02002297 +CH$SMILES: COP(=S)(OC)OC1=CC=C(SC)C(C)=C1 +CH$IUPAC: InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3 +CH$LINK: CAS 55-38-9 +CH$LINK: CHEBI 34761 +CH$LINK: KEGG C14420 +CH$LINK: PUBCHEM CID:3346 +CH$LINK: INCHIKEY PNVJTZOFSHSLTO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3229 +CH$LINK: COMPTOX DTXSID8020620 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.166 min +MS$FOCUSED_ION: BASE_PEAK 279.0282 +MS$FOCUSED_ION: PRECURSOR_M/Z 279.0273 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5561889 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0uxr-2930000000-df615fbcb249cc91d470 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -2.21 + 58.9949 C2H3S+ 1 58.995 -1.37 + 62.0183 C2H6S+ 1 62.0185 -3.32 + 77.0387 C6H5+ 1 77.0386 1.47 + 78.0465 C6H6+ 1 78.0464 1.57 + 78.9945 CH4O2P+ 1 78.9943 1.78 + 79.0544 C6H7+ 1 79.0542 1.57 + 81.07 C6H9+ 1 81.0699 1.19 + 91.0544 C7H7+ 1 91.0542 2.2 + 92.0622 C7H8+ 1 92.0621 1.66 + 93.0701 C7H9+ 1 93.0699 2.05 + 97.0109 C5H5S+ 1 97.0106 2.16 + 103.0544 C8H7+ 1 103.0542 2.14 + 104.0623 C8H8+ 1 104.0621 2.27 + 105.0335 C7H5O+ 1 105.0335 -0.07 + 105.0701 C8H9+ 1 105.0699 2.24 + 107.0494 C7H7O+ 1 107.0491 2.06 + 109.0109 C6H5S+ 1 109.0106 2.07 + 109.0651 C7H9O+ 1 109.0648 2.72 + 110.0187 C6H6S+ 1 110.0185 1.78 + 121.011 C7H5S+ 1 121.0106 2.5 + 122.0187 C7H6S+ 1 122.0185 2.11 + 123.0266 C7H7S+ 1 123.0263 2.46 + 124.9823 C2H6O2PS+ 1 124.9821 2 + 125.0422 C7H9S+ 1 125.0419 2.17 + 135.0266 C8H7S+ 1 135.0263 2.08 + 136.0343 C8H8S+ 1 136.0341 1.5 + 137.0422 C8H9S+ 1 137.0419 2.16 + 138.0137 C7H6OS+ 1 138.0134 2.42 + 138.0501 C8H10S+ 1 138.0498 2.02 + 139.0216 C7H7OS+ 1 139.0212 2.62 + 142.993 C2H8O3PS+ 1 142.9926 2.26 + 149.0238 C8H5O3+ 1 149.0233 3.13 + 152.0297 C8H8OS+ 1 152.029 4.23 + 153.0103 C7H6O2P+ 1 153.01 2.19 + 153.0372 C8H9OS+ 1 153.0369 2.3 + 154.0449 C8H10OS+ 1 154.0447 1.48 + 154.9721 C6H4OPS+ 1 154.9715 3.66 + 167.9795 C7H5OPS+ 1 167.9793 0.84 + 168.9875 C7H6OPS+ 1 168.9871 2.28 + 183.021 C8H8O3P+ 1 183.0206 2.56 + 184.9826 C7H6O2PS+ 1 184.9821 3.16 + 185.9903 C7H7O2PS+ 1 185.9899 2.41 + 200.006 C8H9O2PS+ 1 200.0055 2.31 + 200.9774 C7H6O3PS+ 1 200.977 2.27 + 214.9932 C8H8O3PS+ 1 214.9926 2.57 + 216.0009 C8H9O3PS+ 1 216.0005 2.15 + 231.0244 C9H12O3PS+ 1 231.0239 2.17 +PK$NUM_PEAK: 48 +PK$PEAK: m/z int. rel.int. + 53.0385 1090.7 3 + 58.9949 12203.6 40 + 62.0183 1129 3 + 77.0387 8742.5 28 + 78.0465 4951.7 16 + 78.9945 18646.7 61 + 79.0544 11712.6 38 + 81.07 2459.4 8 + 91.0544 55803.1 184 + 92.0622 4875.7 16 + 93.0701 23458.1 77 + 97.0109 69514.6 230 + 103.0544 23755.8 78 + 104.0623 22633.3 74 + 105.0335 3574.2 11 + 105.0701 4881.6 16 + 107.0494 5220.5 17 + 109.0109 12375.1 40 + 109.0651 12195.3 40 + 110.0187 22399.2 74 + 121.011 5544.2 18 + 122.0187 38155.1 126 + 123.0266 1378.1 4 + 124.9823 50524.2 167 + 125.0422 75901.6 251 + 135.0266 11496.7 38 + 136.0343 5952.4 19 + 137.0422 33219.7 109 + 138.0137 19728.1 65 + 138.0501 19686.9 65 + 139.0216 4473.6 14 + 142.993 42727.7 141 + 149.0238 2488.2 8 + 152.0297 2946.7 9 + 153.0103 16984.9 56 + 153.0372 292650.2 968 + 154.0449 9621 31 + 154.9721 1195.4 3 + 167.9795 1711.8 5 + 168.9875 22819.9 75 + 183.021 11928.8 39 + 184.9826 4011.1 13 + 185.9903 125352.1 414 + 200.006 37744.3 124 + 200.9774 19179.6 63 + 214.9932 6868.3 22 + 216.0009 301779.8 999 + 231.0244 11918.1 39 +// diff --git a/UFZ/MSBNK-UFZ-WANA0866237762PH.txt b/UFZ/MSBNK-UFZ-WANA0866237762PH.txt new file mode 100644 index 00000000000..b1ea14013e0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0866237762PH.txt @@ -0,0 +1,136 @@ +ACCESSION: MSBNK-UFZ-WANA0866237762PH +RECORD_TITLE: Fenthion; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenthion +CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H15O3PS2 +CH$EXACT_MASS: 278.02002297 +CH$SMILES: COP(=S)(OC)OC1=CC=C(SC)C(C)=C1 +CH$IUPAC: InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3 +CH$LINK: CAS 55-38-9 +CH$LINK: CHEBI 34761 +CH$LINK: KEGG C14420 +CH$LINK: PUBCHEM CID:3346 +CH$LINK: INCHIKEY PNVJTZOFSHSLTO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3229 +CH$LINK: COMPTOX DTXSID8020620 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.166 min +MS$FOCUSED_ION: BASE_PEAK 279.0282 +MS$FOCUSED_ION: PRECURSOR_M/Z 279.0273 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5561889 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0uy3-2920000000-fe57334dcfa4aa630237 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.34 + 58.995 C2H3S+ 1 58.995 -0.14 + 62.0185 C2H6S+ 1 62.0185 0.74 + 77.0388 C6H5+ 1 77.0386 3.25 + 78.0466 C6H6+ 1 78.0464 2.94 + 78.9947 CH4O2P+ 1 78.9943 4 + 79.0545 C6H7+ 1 79.0542 3.79 + 81.0702 C6H9+ 1 81.0699 4.39 + 91.0546 C7H7+ 1 91.0542 4.29 + 92.0624 C7H8+ 1 92.0621 3.74 + 93.0703 C7H9+ 1 93.0699 4.1 + 97.0111 C5H5S+ 1 97.0106 4.28 + 103.0547 C8H7+ 1 103.0542 4.51 + 104.0625 C8H8+ 1 104.0621 4.1 + 105.0338 C7H5O+ 1 105.0335 3.34 + 105.0703 C8H9+ 1 105.0699 3.91 + 107.0495 C7H7O+ 1 107.0491 3.28 + 109.0111 C6H5S+ 1 109.0106 4.31 + 109.0652 C7H9O+ 1 109.0648 3.98 + 110.0189 C6H6S+ 1 110.0185 4 + 121.0111 C7H5S+ 1 121.0106 3.83 + 122.019 C7H6S+ 1 122.0185 4.23 + 123.0265 C7H7S+ 1 123.0263 1.9 + 124.9826 C2H6O2PS+ 1 124.9821 4.14 + 125.0425 C7H9S+ 1 125.0419 4.13 + 135.0268 C8H7S+ 1 135.0263 3.55 + 136.0347 C8H8S+ 1 136.0341 4.53 + 137.0426 C8H9S+ 1 137.0419 4.5 + 138.0139 C7H6OS+ 1 138.0134 3.97 + 138.0503 C8H10S+ 1 138.0498 3.79 + 142.9932 C2H8O3PS+ 1 142.9926 4.07 + 152.0294 C8H8OS+ 1 152.029 2.62 + 153.0106 C7H6O2P+ 1 153.01 4.09 + 153.0375 C8H9OS+ 1 153.0369 4.29 + 154.0453 C8H10OS+ 1 154.0447 4.15 + 154.9717 C6H4OPS+ 1 154.9715 1.59 + 167.98 C7H5OPS+ 1 167.9793 4.01 + 168.9877 C7H6OPS+ 1 168.9871 3.54 + 183.0213 C8H8O3P+ 1 183.0206 4.06 + 184.9826 C7H6O2PS+ 1 184.9821 3.07 + 185.9907 C7H7O2PS+ 1 185.9899 4.29 + 200.0063 C8H9O2PS+ 1 200.0055 3.98 + 200.9778 C7H6O3PS+ 1 200.977 4.24 + 214.9936 C8H8O3PS+ 1 214.9926 4.42 + 216.0013 C8H9O3PS+ 1 216.0005 3.91 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 53.0386 1118.1 10 + 58.995 5524.1 54 + 62.0185 1258.8 12 + 77.0388 8374.2 82 + 78.0466 7317.9 71 + 78.9947 12155.6 119 + 79.0545 10678.3 104 + 81.0702 2790.7 27 + 91.0546 39191.4 385 + 92.0624 2477.9 24 + 93.0703 9910.7 97 + 97.0111 43844.6 430 + 103.0547 11130.2 109 + 104.0625 11623.3 114 + 105.0338 2706.1 26 + 105.0703 3666.2 36 + 107.0495 3630.5 35 + 109.0111 9927.5 97 + 109.0652 7850.9 77 + 110.0189 32466.2 319 + 121.0111 7253.5 71 + 122.019 27640.5 271 + 123.0265 2389.3 23 + 124.9826 18240.7 179 + 125.0425 49185.4 483 + 135.0268 5621.7 55 + 136.0347 2510.7 24 + 137.0426 8945.3 87 + 138.0139 12384.5 121 + 138.0503 7049.9 69 + 142.9932 16345.9 160 + 152.0294 2148 21 + 153.0106 13045.7 128 + 153.0375 101655.6 999 + 154.0453 4041 39 + 154.9717 1088.8 10 + 167.98 2548.7 25 + 168.9877 9818.6 96 + 183.0213 5712.4 56 + 184.9826 3382 33 + 185.9907 73023.1 717 + 200.0063 10564.1 103 + 200.9778 11074.1 108 + 214.9936 5963 58 + 216.0013 75132.2 738 +// diff --git a/UFZ/MSBNK-UFZ-WANA086625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA086625AF82PH.txt new file mode 100644 index 00000000000..cceaaa4502e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA086625AF82PH.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-UFZ-WANA086625AF82PH +RECORD_TITLE: Fenthion; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenthion +CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H15O3PS2 +CH$EXACT_MASS: 278.02002297 +CH$SMILES: COP(=S)(OC)OC1=CC=C(SC)C(C)=C1 +CH$IUPAC: InChI=1S/C10H15O3PS2/c1-8-7-9(5-6-10(8)16-4)13-14(15,11-2)12-3/h5-7H,1-4H3 +CH$LINK: CAS 55-38-9 +CH$LINK: CHEBI 34761 +CH$LINK: KEGG C14420 +CH$LINK: PUBCHEM CID:3346 +CH$LINK: INCHIKEY PNVJTZOFSHSLTO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3229 +CH$LINK: COMPTOX DTXSID8020620 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.166 min +MS$FOCUSED_ION: BASE_PEAK 279.0282 +MS$FOCUSED_ION: PRECURSOR_M/Z 279.0273 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5561889 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0w4v-4900000000-4242341f14c2a2d8e3d8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.9951 C2H3S+ 1 58.995 1.93 + 77.0389 C6H5+ 1 77.0386 4.74 + 78.0467 C6H6+ 1 78.0464 4.02 + 78.9947 CH4O2P+ 1 78.9943 4.39 + 79.0546 C6H7+ 1 79.0542 4.47 + 81.0703 C6H9+ 1 81.0699 4.96 + 91.0547 C7H7+ 1 91.0542 4.88 + 92.0623 C7H8+ 1 92.0621 3.24 + 97.0111 C5H5S+ 1 97.0106 4.52 + 103.0547 C8H7+ 1 103.0542 4.96 + 104.0625 C8H8+ 1 104.0621 4.03 + 107.0496 C7H7O+ 1 107.0491 4.42 + 109.0112 C6H5S+ 1 109.0106 4.66 + 109.065 C7H9O+ 1 109.0648 2.37 + 110.019 C6H6S+ 1 110.0185 4.48 + 122.0191 C7H6S+ 1 122.0185 4.8 + 123.0266 C7H7S+ 1 123.0263 2.65 + 124.9827 C2H6O2PS+ 1 124.9821 4.81 + 125.0425 C7H9S+ 1 125.0419 4.49 + 135.0267 C8H7S+ 1 135.0263 2.76 + 138.0138 C7H6OS+ 1 138.0134 3.3 + 138.0501 C8H10S+ 1 138.0498 2.25 + 139.0218 C7H7OS+ 1 139.0212 4.26 + 142.9933 C2H8O3PS+ 1 142.9926 4.39 + 153.0106 C7H6O2P+ 1 153.01 3.89 + 153.0376 C8H9OS+ 1 153.0369 4.79 + 184.9826 C7H6O2PS+ 1 184.9821 2.83 + 185.9907 C7H7O2PS+ 1 185.9899 4.21 + 214.993 C8H8O3PS+ 1 214.9926 1.51 + 216.0013 C8H9O3PS+ 1 216.0005 4.05 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 58.9951 2991.3 114 + 77.0389 6799.7 261 + 78.0467 7931.7 304 + 78.9947 6876.4 264 + 79.0546 5262.6 202 + 81.0703 1745.8 67 + 91.0547 24685 948 + 92.0623 3028.5 116 + 97.0111 19267.3 740 + 103.0547 5503 211 + 104.0625 5043 193 + 107.0496 2579.3 99 + 109.0112 7407.9 284 + 109.065 2217.6 85 + 110.019 26003.8 999 + 122.0191 13380.2 514 + 123.0266 1196.1 45 + 124.9827 4828.3 185 + 125.0425 20667.4 793 + 135.0267 1223.1 46 + 138.0138 5850 224 + 138.0501 1682.2 64 + 139.0218 4709.7 180 + 142.9933 4036.8 155 + 153.0106 8324.7 319 + 153.0376 25240.4 969 + 184.9826 1812.6 69 + 185.9907 25109.8 964 + 214.993 2629.7 101 + 216.0013 11227.6 431 +// diff --git a/UFZ/MSBNK-UFZ-WANA088401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA088401AD6CPH.txt new file mode 100644 index 00000000000..395522a51fe --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA088401AD6CPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA088401AD6CPH +RECORD_TITLE: Di-n-butyl phosphate; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Di-n-butyl phosphate +CH$NAME: Dibutyl phosphate +CH$NAME: dibutyl hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H19O4P +CH$EXACT_MASS: 210.102095718 +CH$SMILES: CCCCOP(O)(=O)OCCCC +CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) +CH$LINK: CAS 107-66-4 +CH$LINK: CHEBI 166473 +CH$LINK: PUBCHEM CID:7881 +CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7593 +CH$LINK: COMPTOX DTXSID3040728 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.975 min +MS$FOCUSED_ION: BASE_PEAK 211.1103 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.1094 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5602361.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9100000000-2a03db1c098ad648e9f4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -0.53 + 98.9846 H4O4P+ 1 98.9842 4.05 + 155.0473 C4H12O4P+ 1 155.0468 3.7 + 211.1101 C8H20O4P+ 1 211.1094 3.38 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 57.0698 1574 3 + 98.9846 395246.3 999 + 155.0473 52999.5 133 + 211.1101 30070.4 76 +// diff --git a/UFZ/MSBNK-UFZ-WANA088403B085PH.txt b/UFZ/MSBNK-UFZ-WANA088403B085PH.txt new file mode 100644 index 00000000000..191ce374bb0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA088403B085PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA088403B085PH +RECORD_TITLE: Di-n-butyl phosphate; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Di-n-butyl phosphate +CH$NAME: Dibutyl phosphate +CH$NAME: dibutyl hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H19O4P +CH$EXACT_MASS: 210.102095718 +CH$SMILES: CCCCOP(O)(=O)OCCCC +CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) +CH$LINK: CAS 107-66-4 +CH$LINK: CHEBI 166473 +CH$LINK: PUBCHEM CID:7881 +CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7593 +CH$LINK: COMPTOX DTXSID3040728 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.975 min +MS$FOCUSED_ION: BASE_PEAK 211.1103 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.1094 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5602361.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-45d0b02489bb0fa6d4bb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.26 + 98.9846 H4O4P+ 1 98.9842 4.66 + 155.0475 C4H12O4P+ 1 155.0468 4.39 + 211.1097 C8H20O4P+ 1 211.1094 1.72 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 57.0699 2526.1 5 + 98.9846 459316.4 999 + 155.0475 13458 29 + 211.1097 2440 5 +// diff --git a/UFZ/MSBNK-UFZ-WANA088405070APH.txt b/UFZ/MSBNK-UFZ-WANA088405070APH.txt new file mode 100644 index 00000000000..e46cce1edcd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA088405070APH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA088405070APH +RECORD_TITLE: Di-n-butyl phosphate; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Di-n-butyl phosphate +CH$NAME: Dibutyl phosphate +CH$NAME: dibutyl hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H19O4P +CH$EXACT_MASS: 210.102095718 +CH$SMILES: CCCCOP(O)(=O)OCCCC +CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) +CH$LINK: CAS 107-66-4 +CH$LINK: CHEBI 166473 +CH$LINK: PUBCHEM CID:7881 +CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7593 +CH$LINK: COMPTOX DTXSID3040728 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.975 min +MS$FOCUSED_ION: BASE_PEAK 211.1103 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.1094 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5602361.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-4bf32ca9aecfb62041cf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.46 + 98.9846 H4O4P+ 1 98.9842 4.59 + 155.0473 C4H12O4P+ 1 155.0468 3.6 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.0699 6408.5 16 + 98.9846 398972.1 999 + 155.0473 1556.9 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA088411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA088411C9CFPH.txt new file mode 100644 index 00000000000..f919f2ce93c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA088411C9CFPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA088411C9CFPH +RECORD_TITLE: Di-n-butyl phosphate; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Di-n-butyl phosphate +CH$NAME: Dibutyl phosphate +CH$NAME: dibutyl hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H19O4P +CH$EXACT_MASS: 210.102095718 +CH$SMILES: CCCCOP(O)(=O)OCCCC +CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) +CH$LINK: CAS 107-66-4 +CH$LINK: CHEBI 166473 +CH$LINK: PUBCHEM CID:7881 +CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7593 +CH$LINK: COMPTOX DTXSID3040728 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.936 min +MS$FOCUSED_ION: BASE_PEAK 211.1101 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.1094 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8242011.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-7810ea8a9a33ad3bacce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.03 + 98.9846 H4O4P+ 1 98.9842 4.13 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 57.0699 14025 24 + 98.9846 562577.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA088413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA088413D9F1PH.txt new file mode 100644 index 00000000000..f468b18a412 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA088413D9F1PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA088413D9F1PH +RECORD_TITLE: Di-n-butyl phosphate; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Di-n-butyl phosphate +CH$NAME: Dibutyl phosphate +CH$NAME: dibutyl hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H19O4P +CH$EXACT_MASS: 210.102095718 +CH$SMILES: CCCCOP(O)(=O)OCCCC +CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) +CH$LINK: CAS 107-66-4 +CH$LINK: CHEBI 166473 +CH$LINK: PUBCHEM CID:7881 +CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7593 +CH$LINK: COMPTOX DTXSID3040728 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.936 min +MS$FOCUSED_ION: BASE_PEAK 211.1101 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.1094 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8242011.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-8daf6f51e109cbf412dd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.04 + 98.9846 H4O4P+ 1 98.9842 3.98 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 57.0699 20840.8 37 + 98.9846 562418.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0884155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0884155BE0PH.txt new file mode 100644 index 00000000000..0f3eab00f25 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0884155BE0PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA0884155BE0PH +RECORD_TITLE: Di-n-butyl phosphate; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Di-n-butyl phosphate +CH$NAME: Dibutyl phosphate +CH$NAME: dibutyl hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H19O4P +CH$EXACT_MASS: 210.102095718 +CH$SMILES: CCCCOP(O)(=O)OCCCC +CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) +CH$LINK: CAS 107-66-4 +CH$LINK: CHEBI 166473 +CH$LINK: PUBCHEM CID:7881 +CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7593 +CH$LINK: COMPTOX DTXSID3040728 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.936 min +MS$FOCUSED_ION: BASE_PEAK 211.1101 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.1094 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8242011.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-8ee1467fa7edf68cc345 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.5 + 80.9736 H2O3P+ 1 80.9736 -0.34 + 98.9846 H4O4P+ 1 98.9842 4.67 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.0699 16467.2 29 + 80.9736 984.3 1 + 98.9846 558705.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0884213166PH.txt b/UFZ/MSBNK-UFZ-WANA0884213166PH.txt new file mode 100644 index 00000000000..545a62d09ff --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0884213166PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA0884213166PH +RECORD_TITLE: Di-n-butyl phosphate; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Di-n-butyl phosphate +CH$NAME: Dibutyl phosphate +CH$NAME: dibutyl hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H19O4P +CH$EXACT_MASS: 210.102095718 +CH$SMILES: CCCCOP(O)(=O)OCCCC +CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) +CH$LINK: CAS 107-66-4 +CH$LINK: CHEBI 166473 +CH$LINK: PUBCHEM CID:7881 +CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7593 +CH$LINK: COMPTOX DTXSID3040728 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.921 min +MS$FOCUSED_ION: BASE_PEAK 211.1101 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.1094 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9261334 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-990edd851c3e1b990dac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.46 + 80.9739 H2O3P+ 1 80.9736 3.39 + 98.9845 H4O4P+ 1 98.9842 3.6 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.0699 15586 26 + 80.9739 3916.7 6 + 98.9845 579046.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0884237762PH.txt b/UFZ/MSBNK-UFZ-WANA0884237762PH.txt new file mode 100644 index 00000000000..d40f5619584 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0884237762PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA0884237762PH +RECORD_TITLE: Di-n-butyl phosphate; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Di-n-butyl phosphate +CH$NAME: Dibutyl phosphate +CH$NAME: dibutyl hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H19O4P +CH$EXACT_MASS: 210.102095718 +CH$SMILES: CCCCOP(O)(=O)OCCCC +CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) +CH$LINK: CAS 107-66-4 +CH$LINK: CHEBI 166473 +CH$LINK: PUBCHEM CID:7881 +CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7593 +CH$LINK: COMPTOX DTXSID3040728 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.921 min +MS$FOCUSED_ION: BASE_PEAK 211.1101 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.1094 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9261334 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-a1cd93c9569c4b7270d1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 -0.46 + 80.9739 H2O3P+ 1 80.9736 3.1 + 98.9845 H4O4P+ 1 98.9842 3.45 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.0699 8033.7 16 + 80.9739 8948.6 18 + 98.9845 491743 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA088425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA088425AF82PH.txt new file mode 100644 index 00000000000..35ddc44bb7b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA088425AF82PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA088425AF82PH +RECORD_TITLE: Di-n-butyl phosphate; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Di-n-butyl phosphate +CH$NAME: Dibutyl phosphate +CH$NAME: dibutyl hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H19O4P +CH$EXACT_MASS: 210.102095718 +CH$SMILES: CCCCOP(O)(=O)OCCCC +CH$IUPAC: InChI=1S/C8H19O4P/c1-3-5-7-11-13(9,10)12-8-6-4-2/h3-8H2,1-2H3,(H,9,10) +CH$LINK: CAS 107-66-4 +CH$LINK: CHEBI 166473 +CH$LINK: PUBCHEM CID:7881 +CH$LINK: INCHIKEY JYFHYPJRHGVZDY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7593 +CH$LINK: COMPTOX DTXSID3040728 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.921 min +MS$FOCUSED_ION: BASE_PEAK 211.1101 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.1094 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9261334 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-9cb49c3ec76a0372c6c7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 0.21 + 80.9739 H2O3P+ 1 80.9736 3.95 + 98.9846 H4O4P+ 1 98.9842 4.14 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.0699 8520.9 16 + 80.9739 23017.6 45 + 98.9846 507056.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA091201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA091201AD6CPH.txt new file mode 100644 index 00000000000..62640c76431 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA091201AD6CPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA091201AD6CPH +RECORD_TITLE: Prosulfuron; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prosulfuron +CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H16F3N5O4S +CH$EXACT_MASS: 419.087509652 +CH$SMILES: COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F)=N1 +CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) +CH$LINK: CAS 99740-06-4 +CH$LINK: CHEBI 8523 +CH$LINK: KEGG C10950 +CH$LINK: PUBCHEM CID:91751 +CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82849 +CH$LINK: COMPTOX DTXSID9034868 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-435 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.325 min +MS$FOCUSED_ION: BASE_PEAK 420.0957 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.0948 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7059004.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0300900000-4441c9d766c878582331 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.0771 C5H9N4O+ 1 141.0771 -0.12 + 167.0564 C6H7N4O2+ 2 167.0564 0.09 + 420.0945 C15H17F3N5O4S+ 1 420.0948 -0.65 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 141.0771 52937.1 197 + 167.0564 39644.1 148 + 420.0945 267151.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA091203B085PH.txt b/UFZ/MSBNK-UFZ-WANA091203B085PH.txt new file mode 100644 index 00000000000..e7566bc231d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA091203B085PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA091203B085PH +RECORD_TITLE: Prosulfuron; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prosulfuron +CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H16F3N5O4S +CH$EXACT_MASS: 419.087509652 +CH$SMILES: COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F)=N1 +CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) +CH$LINK: CAS 99740-06-4 +CH$LINK: CHEBI 8523 +CH$LINK: KEGG C10950 +CH$LINK: PUBCHEM CID:91751 +CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82849 +CH$LINK: COMPTOX DTXSID9034868 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-435 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.325 min +MS$FOCUSED_ION: BASE_PEAK 420.0957 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.0948 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7059004.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kf-0900000000-e27b452168d9d35b39e1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.7 + 109.045 C7H6F+ 2 109.0448 1.94 + 141.0776 C5H9N4O+ 2 141.0771 3.56 + 166.0728 H14N4O4S+ 3 166.073 -1.18 + 167.0569 C6H7N4O2+ 5 167.0564 3.38 + 217.0134 C12H2F3N+ 5 217.0134 0.12 + 237.02 C9H7N3O3S+ 4 237.0203 -1.1 + 377.0899 C14H16F3N4O3S+ 1 377.089 2.53 + 420.0954 C15H17F3N5O4S+ 1 420.0948 1.53 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 56.0494 1503.2 3 + 109.045 3827.3 8 + 141.0776 430264.3 999 + 166.0728 5741.8 13 + 167.0569 292622.6 679 + 217.0134 2980.6 6 + 237.02 5244.8 12 + 377.0899 2478.1 5 + 420.0954 59635.4 138 +// diff --git a/UFZ/MSBNK-UFZ-WANA091205070APH.txt b/UFZ/MSBNK-UFZ-WANA091205070APH.txt new file mode 100644 index 00000000000..13d86159ff5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA091205070APH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA091205070APH +RECORD_TITLE: Prosulfuron; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prosulfuron +CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H16F3N5O4S +CH$EXACT_MASS: 419.087509652 +CH$SMILES: COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F)=N1 +CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) +CH$LINK: CAS 99740-06-4 +CH$LINK: CHEBI 8523 +CH$LINK: KEGG C10950 +CH$LINK: PUBCHEM CID:91751 +CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82849 +CH$LINK: COMPTOX DTXSID9034868 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-435 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.325 min +MS$FOCUSED_ION: BASE_PEAK 420.0957 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.0948 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7059004.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kf-0900000000-2e911988658164b1f150 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.6 + 109.0452 C7H6F+ 1 109.0448 3.76 + 141.0776 C5H9N4O+ 2 141.0771 3.56 + 166.073 H14N4O4S+ 4 166.073 -0.36 + 167.0569 C6H7N4O2+ 5 167.0564 3.47 + 173.0074 C10HF2N+ 4 173.0072 1.47 + 217.0135 C12H2F3N+ 5 217.0134 0.41 + 237.0199 C9H7N3O3S+ 4 237.0203 -1.35 + 377.0899 C14H16F3N4O3S+ 1 377.089 2.37 + 420.0944 C15H17F3N5O4S+ 1 420.0948 -0.94 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 56.0493 1159.4 3 + 109.0452 25463.3 69 + 141.0776 364104.1 999 + 166.073 5617.8 15 + 167.0569 211054.5 579 + 173.0074 14043.4 38 + 217.0135 4818.4 13 + 237.0199 6367.1 17 + 377.0899 1517.5 4 + 420.0944 3043.9 8 +// diff --git a/UFZ/MSBNK-UFZ-WANA0912213166PH.txt b/UFZ/MSBNK-UFZ-WANA0912213166PH.txt new file mode 100644 index 00000000000..768982d642f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0912213166PH.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-UFZ-WANA0912213166PH +RECORD_TITLE: Prosulfuron; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prosulfuron +CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H16F3N5O4S +CH$EXACT_MASS: 419.087509652 +CH$SMILES: COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F)=N1 +CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) +CH$LINK: CAS 99740-06-4 +CH$LINK: CHEBI 8523 +CH$LINK: KEGG C10950 +CH$LINK: PUBCHEM CID:91751 +CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82849 +CH$LINK: COMPTOX DTXSID9034868 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-435 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.331 min +MS$FOCUSED_ION: BASE_PEAK 420.0958 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.0948 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6181846.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4l-3900000000-ac41c52499d1fb656028 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -2.57 + 57.0446 C2H5N2+ 1 57.0447 -2.44 + 58.0286 C2H4NO+ 1 58.0287 -2.13 + 67.029 C3H3N2+ 1 67.0291 -0.45 + 68.0244 C2H2N3+ 1 68.0243 0.44 + 69.0083 C2HN2O+ 1 69.0083 -0.21 + 73.0761 C3H9N2+ 1 73.076 1.32 + 82.0402 C3H4N3+ 1 82.04 2.32 + 83.0241 C3H3N2O+ 1 83.024 1.54 + 84.0558 C3H6N3+ 1 84.0556 2.55 + 85.0397 C3H5N2O+ 1 85.0396 1.24 + 100.0507 C3H6N3O+ 1 100.0505 1.72 + 109.045 C7H6F+ 2 109.0448 1.58 + 141.0773 C5H9N4O+ 1 141.0771 1.57 + 153.051 C9H7F2+ 3 153.051 -0.27 + 166.0728 H14N4O4S+ 3 166.073 -1.52 + 167.0566 CH10F3N4S+ 3 167.0573 -3.88 + 169.0267 C9H4F3+ 3 169.026 4.21 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 56.0493 142908.9 346 + 57.0446 62055.6 150 + 58.0286 52121.6 126 + 67.029 1846.8 4 + 68.0244 6013.8 14 + 69.0083 24489.4 59 + 73.0761 2540.9 6 + 82.0402 3109 7 + 83.0241 56469.8 136 + 84.0558 4212.3 10 + 85.0397 20242.9 49 + 100.0507 40956.9 99 + 109.045 412075 999 + 141.0773 373205.1 904 + 153.051 2370.3 5 + 166.0728 3240.7 7 + 167.0566 209998.8 509 + 169.0267 1239.9 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA0912237762PH.txt b/UFZ/MSBNK-UFZ-WANA0912237762PH.txt new file mode 100644 index 00000000000..39b39688263 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0912237762PH.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-UFZ-WANA0912237762PH +RECORD_TITLE: Prosulfuron; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prosulfuron +CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H16F3N5O4S +CH$EXACT_MASS: 419.087509652 +CH$SMILES: COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F)=N1 +CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) +CH$LINK: CAS 99740-06-4 +CH$LINK: CHEBI 8523 +CH$LINK: KEGG C10950 +CH$LINK: PUBCHEM CID:91751 +CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82849 +CH$LINK: COMPTOX DTXSID9034868 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-435 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.331 min +MS$FOCUSED_ION: BASE_PEAK 420.0958 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.0948 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6181846.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-4900000000-d24d1564498277b28813 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.63 + 57.0448 C2H5N2+ 1 57.0447 0.57 + 58.0288 C2H4NO+ 1 58.0287 0.96 + 68.0244 C2H2N3+ 1 68.0243 1.78 + 69.0085 C2HN2O+ 1 69.0083 2.89 + 73.0763 C3H9N2+ 1 73.076 3.41 + 82.0402 C3H4N3+ 1 82.04 2.69 + 83.0243 C3H3N2O+ 1 83.024 4.21 + 83.0295 C5H4F+ 1 83.0292 4.57 + 84.056 C3H6N3+ 1 84.0556 4.09 + 85.04 C3H5N2O+ 1 85.0396 4.65 + 100.051 C3H6N3O+ 1 100.0505 4.62 + 109.0453 C7H6F+ 1 109.0448 4.51 + 133.0455 CH6F3N3O+ 2 133.0457 -1.84 + 141.0777 C5H9N4O+ 2 141.0771 4.38 + 153.0518 C9H7F2+ 2 153.051 4.72 + 167.0571 CH10F3N4S+ 5 167.0573 -1.14 + 173.0075 C10HF2N+ 5 173.0072 1.89 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 56.0495 75334.6 316 + 57.0448 37994.7 159 + 58.0288 39287.6 165 + 68.0244 4190.6 17 + 69.0085 20378.4 85 + 73.0763 1267.4 5 + 82.0402 1524.2 6 + 83.0243 27621.2 116 + 83.0295 2150.1 9 + 84.056 2047.9 8 + 85.04 9226.3 38 + 100.051 16961.7 71 + 109.0453 237469 999 + 133.0455 4201.8 17 + 141.0777 87071.5 366 + 153.0518 1059.2 4 + 167.0571 41366.3 174 + 173.0075 14149.1 59 +// diff --git a/UFZ/MSBNK-UFZ-WANA091225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA091225AF82PH.txt new file mode 100644 index 00000000000..29500086c06 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA091225AF82PH.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-UFZ-WANA091225AF82PH +RECORD_TITLE: Prosulfuron; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prosulfuron +CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H16F3N5O4S +CH$EXACT_MASS: 419.087509652 +CH$SMILES: COC1=NC(C)=NC(NC(=O)NS(=O)(=O)C2=CC=CC=C2CCC(F)(F)F)=N1 +CH$IUPAC: InChI=1S/C15H16F3N5O4S/c1-9-19-12(22-14(20-9)27-2)21-13(24)23-28(25,26)11-6-4-3-5-10(11)7-8-15(16,17)18/h3-6H,7-8H2,1-2H3,(H2,19,20,21,22,23,24) +CH$LINK: CAS 99740-06-4 +CH$LINK: CHEBI 8523 +CH$LINK: KEGG C10950 +CH$LINK: PUBCHEM CID:91751 +CH$LINK: INCHIKEY LTUNNEGNEKBSEH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82849 +CH$LINK: COMPTOX DTXSID9034868 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-435 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.331 min +MS$FOCUSED_ION: BASE_PEAK 420.0958 +MS$FOCUSED_ION: PRECURSOR_M/Z 420.0948 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6181846.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-6900000000-17374febcda783bc7fa1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.49 + 57.0448 C2H5N2+ 1 57.0447 0.77 + 58.0288 C2H4NO+ 1 58.0287 0.9 + 67.0291 C3H3N2+ 1 67.0291 0.68 + 68.0246 C2H2N3+ 1 68.0243 3.69 + 69.0085 C2HN2O+ 1 69.0083 2.44 + 83.0244 C3H3N2O+ 1 83.024 4.57 + 83.0294 C5H4F+ 2 83.0292 2.45 + 85.04 C3H5N2O+ 1 85.0396 4.11 + 100.051 C3H6N3O+ 1 100.0505 4.54 + 109.0453 C7H6F+ 1 109.0448 4.44 + 133.0453 CH6F3N3O+ 3 133.0457 -3.1 + 141.0777 C5H9N4O+ 2 141.0771 4.06 + 167.0572 CH10F3N4S+ 4 167.0573 -0.32 + 169.0255 C9H4F3+ 2 169.026 -2.47 + 173.0075 C10HF2N+ 5 173.0072 1.8 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 56.0495 30806 284 + 57.0448 16230.2 149 + 58.0288 22419.1 207 + 67.0291 1018.8 9 + 68.0246 1898.8 17 + 69.0085 10070.1 93 + 83.0244 10886.9 100 + 83.0294 2335.7 21 + 85.04 3280 30 + 100.051 6607.6 61 + 109.0453 108127.1 999 + 133.0453 1928.7 17 + 141.0777 15216.4 140 + 167.0572 7860.9 72 + 169.0255 1667 15 + 173.0075 2161.7 19 +// diff --git a/UFZ/MSBNK-UFZ-WANA091701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA091701AD6CPH.txt new file mode 100644 index 00000000000..cc20104b09b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA091701AD6CPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA091701AD6CPH +RECORD_TITLE: Acetochlor; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acetochlor +CH$NAME: 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H20ClNO2 +CH$EXACT_MASS: 269.11825656 +CH$SMILES: CCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC +CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +CH$LINK: CAS 35439-70-4 +CH$LINK: CHEBI 2394 +CH$LINK: KEGG C10925 +CH$LINK: PUBCHEM CID:1988 +CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1911 +CH$LINK: COMPTOX DTXSID8023848 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.646 min +MS$FOCUSED_ION: BASE_PEAK 224.0845 +MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5468045 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0090000000-5626fe16b14e5d04e5c7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.049 C3H7O+ 1 59.0491 -2.41 + 148.1123 C10H14N+ 1 148.1121 1.82 + 224.0842 C12H15ClNO+ 1 224.0837 2.38 + 270.1262 C14H21ClNO2+ 1 270.1255 2.3 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 59.049 1240.4 7 + 148.1123 6269.9 39 + 224.0842 88255.1 551 + 270.1262 159759.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA091703B085PH.txt b/UFZ/MSBNK-UFZ-WANA091703B085PH.txt new file mode 100644 index 00000000000..84c6827b250 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA091703B085PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA091703B085PH +RECORD_TITLE: Acetochlor; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acetochlor +CH$NAME: 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H20ClNO2 +CH$EXACT_MASS: 269.11825656 +CH$SMILES: CCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC +CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +CH$LINK: CAS 35439-70-4 +CH$LINK: CHEBI 2394 +CH$LINK: KEGG C10925 +CH$LINK: PUBCHEM CID:1988 +CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1911 +CH$LINK: COMPTOX DTXSID8023848 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.646 min +MS$FOCUSED_ION: BASE_PEAK 224.0845 +MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5468045 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0190000000-0e670d27b098ef85e094 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.049 C3H7O+ 1 59.0491 -2.47 + 131.0861 C10H11+ 1 131.0855 4.45 + 148.1125 C10H14N+ 1 148.1121 2.85 + 194.0739 C11H13ClN+ 1 194.0731 4.17 + 210.0684 C11H13ClNO+ 2 210.068 2.03 + 224.0842 C12H15ClNO+ 1 224.0837 2.38 + 270.1262 C14H21ClNO2+ 1 270.1255 2.42 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 59.049 5118.1 33 + 131.0861 1405.1 9 + 148.1125 30207.7 198 + 194.0739 2446 16 + 210.0684 2566 16 + 224.0842 152179.6 999 + 270.1262 40157.2 263 +// diff --git a/UFZ/MSBNK-UFZ-WANA091705070APH.txt b/UFZ/MSBNK-UFZ-WANA091705070APH.txt new file mode 100644 index 00000000000..dc41bd2cc0a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA091705070APH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA091705070APH +RECORD_TITLE: Acetochlor; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acetochlor +CH$NAME: 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H20ClNO2 +CH$EXACT_MASS: 269.11825656 +CH$SMILES: CCOCN(C(=O)CCl)C1=C(C)C=CC=C1CC +CH$IUPAC: InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3 +CH$LINK: CAS 35439-70-4 +CH$LINK: CHEBI 2394 +CH$LINK: KEGG C10925 +CH$LINK: PUBCHEM CID:1988 +CH$LINK: INCHIKEY VTNQPKFIQCLBDU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1911 +CH$LINK: COMPTOX DTXSID8023848 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.646 min +MS$FOCUSED_ION: BASE_PEAK 224.0845 +MS$FOCUSED_ION: PRECURSOR_M/Z 270.1255 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5468045 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-0690000000-cb938df4ffe0d5837697 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0491 C3H7O+ 1 59.0491 -1.31 + 131.086 C10H11+ 1 131.0855 3.4 + 148.1126 C10H14N+ 1 148.1121 3.37 + 194.0739 C11H13ClN+ 1 194.0731 4.02 + 206.0739 C12H13ClN+ 1 206.0731 3.97 + 210.0683 C11H13ClNO+ 2 210.068 1.38 + 224.0843 C12H15ClNO+ 1 224.0837 2.99 + 240.1158 C13H19ClNO+ 1 240.115 3.49 + 270.1268 C14H21ClNO2+ 1 270.1255 4.56 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 59.0491 13442 113 + 131.086 2880.1 24 + 148.1126 85234.2 721 + 194.0739 3507.7 29 + 206.0739 3026.5 25 + 210.0683 2752.8 23 + 224.0843 118005.3 999 + 240.1158 1344.4 11 + 270.1268 3386.6 28 +// diff --git a/UFZ/MSBNK-UFZ-WANA096601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA096601AD6CPH.txt new file mode 100644 index 00000000000..fee05b35741 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA096601AD6CPH.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UFZ-WANA096601AD6CPH +RECORD_TITLE: Thiophanate-methyl; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Thiophanate-methyl +CH$NAME: CID 3085 +CH$NAME: N`-methoxycarbonyl-N-[2-[(N-methoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14N4O4S2 +CH$EXACT_MASS: 342.045646928 +CH$SMILES: COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC +CH$IUPAC: InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22) +CH$LINK: CAS 23564-05-8 +CH$LINK: CHEBI 35014 +CH$LINK: KEGG C14432 +CH$LINK: PUBCHEM CID:3085 +CH$LINK: INCHIKEY QGHREAKMXXNCOA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2297683 +CH$LINK: COMPTOX DTXSID1024338 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.002 min +MS$FOCUSED_ION: BASE_PEAK 343.054 +MS$FOCUSED_ION: PRECURSOR_M/Z 343.0529 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4558862 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0019000000-8e51860cc8b2cdb9ffc7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 160.0505 C2H12N2O4S+ 2 160.0512 -4.43 + 194.039 C2H14N2O4S2+ 3 194.039 0.26 + 226.0649 C9H12N3O2S+ 2 226.0645 1.87 + 268.0214 C10H10N3O2S2+ 2 268.0209 1.74 + 279.0011 C10H7N4O2S2+ 2 279.0005 2.09 + 311.0271 C11H11N4O3S2+ 1 311.0267 1.22 + 343.0534 C12H15N4O4S2+ 1 343.0529 1.28 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 160.0505 1043.5 4 + 194.039 1681.9 7 + 226.0649 25887.7 115 + 268.0214 28408.8 126 + 279.0011 1048.9 4 + 311.0271 42576.2 189 + 343.0534 224538.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA096603B085PH.txt b/UFZ/MSBNK-UFZ-WANA096603B085PH.txt new file mode 100644 index 00000000000..bec1ee6cae9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA096603B085PH.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-UFZ-WANA096603B085PH +RECORD_TITLE: Thiophanate-methyl; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Thiophanate-methyl +CH$NAME: CID 3085 +CH$NAME: N`-methoxycarbonyl-N-[2-[(N-methoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14N4O4S2 +CH$EXACT_MASS: 342.045646928 +CH$SMILES: COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC +CH$IUPAC: InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22) +CH$LINK: CAS 23564-05-8 +CH$LINK: CHEBI 35014 +CH$LINK: KEGG C14432 +CH$LINK: PUBCHEM CID:3085 +CH$LINK: INCHIKEY QGHREAKMXXNCOA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2297683 +CH$LINK: COMPTOX DTXSID1024338 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.002 min +MS$FOCUSED_ION: BASE_PEAK 343.054 +MS$FOCUSED_ION: PRECURSOR_M/Z 343.0529 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4558862 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0921000000-7bbace7cd5d37126a895 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 151.0331 CH13NO3S2+ 2 151.0331 0.01 + 160.0512 C2H12N2O4S+ 3 160.0512 -0.04 + 192.0776 C11H12O3+ 2 192.0781 -2.38 + 209.0385 C9H9N2O2S+ 1 209.0379 2.56 + 226.0654 C11H14O3S+ 2 226.0658 -1.78 + 235.9957 C11H8O2S2+ 3 235.996 -1.5 + 251.0606 C12H13NO3S+ 2 251.0611 -1.91 + 268.022 C12H12O3S2+ 3 268.0222 -0.99 + 277.0401 C11H9N4O3S+ 1 277.039 4.17 + 279.0005 C10H7N4O2S2+ 2 279.0005 0.12 + 311.0278 C11H11N4O3S2+ 1 311.0267 3.38 + 343.0542 C12H15N4O4S2+ 1 343.0529 3.6 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 151.0331 301552.3 999 + 160.0512 3147.1 10 + 192.0776 17787.3 58 + 209.0385 2615.8 8 + 226.0654 25223.7 83 + 235.9957 16831.8 55 + 251.0606 13808 45 + 268.022 24408.6 80 + 277.0401 2834.8 9 + 279.0005 2866.5 9 + 311.0278 41627.9 137 + 343.0542 18543.9 61 +// diff --git a/UFZ/MSBNK-UFZ-WANA096605070APH.txt b/UFZ/MSBNK-UFZ-WANA096605070APH.txt new file mode 100644 index 00000000000..47d34b5098f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA096605070APH.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-UFZ-WANA096605070APH +RECORD_TITLE: Thiophanate-methyl; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Thiophanate-methyl +CH$NAME: CID 3085 +CH$NAME: N`-methoxycarbonyl-N-[2-[(N-methoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14N4O4S2 +CH$EXACT_MASS: 342.045646928 +CH$SMILES: COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC +CH$IUPAC: InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22) +CH$LINK: CAS 23564-05-8 +CH$LINK: CHEBI 35014 +CH$LINK: KEGG C14432 +CH$LINK: PUBCHEM CID:3085 +CH$LINK: INCHIKEY QGHREAKMXXNCOA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2297683 +CH$LINK: COMPTOX DTXSID1024338 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.002 min +MS$FOCUSED_ION: BASE_PEAK 343.054 +MS$FOCUSED_ION: PRECURSOR_M/Z 343.0529 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4558862 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0900000000-16dd53826d7a44973e00 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 151.0331 CH13NO3S2+ 2 151.0331 -0.09 + 160.0515 C2H12N2O4S+ 2 160.0512 1.39 + 192.0777 C11H12O3+ 2 192.0781 -2.22 + 194.0393 C2H14N2O4S2+ 2 194.039 1.6 + 219.0347 C11H9NO2S+ 2 219.0349 -0.79 + 226.0651 C9H12N3O2S+ 2 226.0645 2.88 + 235.9955 C11H8O2S2+ 3 235.996 -2.09 + 251.0605 C12H13NO3S+ 2 251.0611 -2.15 + 268.0213 C10H10N3O2S2+ 2 268.0209 1.51 + 277.0402 C11H9N4O3S+ 1 277.039 4.28 + 311.0275 C11H11N4O3S2+ 1 311.0267 2.59 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 151.0331 253951.7 999 + 160.0515 4630.6 18 + 192.0777 11812.5 46 + 194.0393 9073 35 + 219.0347 5445.4 21 + 226.0651 2381.4 9 + 235.9955 11116.9 43 + 251.0605 3961.8 15 + 268.0213 4610.9 18 + 277.0402 2382.5 9 + 311.0275 3051 12 +// diff --git a/UFZ/MSBNK-UFZ-WANA0966213166PH.txt b/UFZ/MSBNK-UFZ-WANA0966213166PH.txt new file mode 100644 index 00000000000..e620216927e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0966213166PH.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-UFZ-WANA0966213166PH +RECORD_TITLE: Thiophanate-methyl; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Thiophanate-methyl +CH$NAME: CID 3085 +CH$NAME: N`-methoxycarbonyl-N-[2-[(N-methoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14N4O4S2 +CH$EXACT_MASS: 342.045646928 +CH$SMILES: COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC +CH$IUPAC: InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22) +CH$LINK: CAS 23564-05-8 +CH$LINK: CHEBI 35014 +CH$LINK: KEGG C14432 +CH$LINK: PUBCHEM CID:3085 +CH$LINK: INCHIKEY QGHREAKMXXNCOA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2297683 +CH$LINK: COMPTOX DTXSID1024338 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.979 min +MS$FOCUSED_ION: BASE_PEAK 343.054 +MS$FOCUSED_ION: PRECURSOR_M/Z 343.0529 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10717109 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-2900000000-4ca33ce91f98ba147fa2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0126 C2H3O2+ 1 59.0128 -3.45 + 74.0059 C2H4NS+ 1 74.0059 -0.57 + 76.0393 C2H6NO2+ 1 76.0393 -0.55 + 85.9696 C2NOS+ 1 85.9695 0.47 + 92.0495 C6H6N+ 1 92.0495 0.7 + 93.0574 C6H7N+ 1 93.0573 0.61 + 107.0605 C6H7N2+ 1 107.0604 0.9 + 109.0761 C6H9N2+ 1 109.076 0.8 + 117.0453 CH11NO3S+ 2 117.0454 -1.1 + 117.9958 C3H4NO2S+ 1 117.9957 0.82 + 118.0526 C7H6N2+ 1 118.0525 0.5 + 119.0604 C7H7N2+ 1 119.0604 0.3 + 122.0063 H10O3S2+ 2 122.0066 -2.72 + 132.0557 C7H6N3+ 2 132.0556 0.45 + 134.0714 C7H8N3+ 2 134.0713 0.91 + 135.0136 C7H5NS+ 1 135.0137 -0.72 + 135.0554 C7H7N2O+ 2 135.0553 0.72 + 149.017 C7H5N2S+ 2 149.0168 1.65 + 150.002 CH10O4S2+ 1 150.0015 3.58 + 150.0246 C7H6N2S+ 2 150.0246 0.11 + 151.0326 C7H7N2S+ 2 151.0324 0.71 + 152.0357 C2H8N4O2S+ 1 152.0362 -3.46 + 160.0506 C8H6N3O+ 2 160.0505 0.68 + 174.0126 C2H10N2O3S2+ 3 174.0127 -0.9 + 175.02 C2H11N2O3S2+ 2 175.0206 -2.99 + 177.0119 C8H5N2OS+ 3 177.0117 1.15 + 192.0772 C9H10N3O2+ 2 192.0768 2.13 + 192.9891 C8H5N2S2+ 1 192.9889 1.07 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 59.0126 2984.8 2 + 74.0059 166012.7 128 + 76.0393 71136.5 54 + 85.9696 140458.5 108 + 92.0495 44529.1 34 + 93.0574 147203.1 113 + 107.0605 22928 17 + 109.0761 113253.5 87 + 117.0453 1690.6 1 + 117.9958 34228.5 26 + 118.0526 70410.6 54 + 119.0604 28044.2 21 + 122.0063 2243 1 + 132.0557 5338.6 4 + 134.0714 20146.9 15 + 135.0136 4575.2 3 + 135.0554 14486.7 11 + 149.017 80136.2 61 + 150.002 1581.1 1 + 150.0246 10918.3 8 + 151.0326 1293557.2 999 + 152.0357 25609.6 19 + 160.0506 148187 114 + 174.0126 1583 1 + 175.02 6934 5 + 177.0119 12787.8 9 + 192.0772 1791.2 1 + 192.9891 20863.3 16 +// diff --git a/UFZ/MSBNK-UFZ-WANA0966237762PH.txt b/UFZ/MSBNK-UFZ-WANA0966237762PH.txt new file mode 100644 index 00000000000..3a8ae92bc35 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0966237762PH.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-UFZ-WANA0966237762PH +RECORD_TITLE: Thiophanate-methyl; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Thiophanate-methyl +CH$NAME: CID 3085 +CH$NAME: N`-methoxycarbonyl-N-[2-[(N-methoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14N4O4S2 +CH$EXACT_MASS: 342.045646928 +CH$SMILES: COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC +CH$IUPAC: InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22) +CH$LINK: CAS 23564-05-8 +CH$LINK: CHEBI 35014 +CH$LINK: KEGG C14432 +CH$LINK: PUBCHEM CID:3085 +CH$LINK: INCHIKEY QGHREAKMXXNCOA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2297683 +CH$LINK: COMPTOX DTXSID1024338 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.979 min +MS$FOCUSED_ION: BASE_PEAK 343.054 +MS$FOCUSED_ION: PRECURSOR_M/Z 343.0529 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10717109 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-3900000000-2edc48bcf5b484699c7a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0126 C2H3O2+ 1 59.0128 -2.22 + 65.0385 C5H5+ 1 65.0386 -0.56 + 74.0059 C2H4NS+ 1 74.0059 -0.36 + 76.0393 C2H6NO2+ 1 76.0393 -0.35 + 80.0496 C5H6N+ 1 80.0495 1.99 + 85.9696 C2NOS+ 1 85.9695 0.65 + 92.0496 C6H6N+ 1 92.0495 1.11 + 93.0574 C6H7N+ 1 93.0573 0.85 + 107.0604 C6H7N2+ 1 107.0604 0.68 + 108.0683 C6H8N2+ 1 108.0682 0.67 + 109.0761 C6H9N2+ 1 109.076 1.01 + 117.9959 C3H4NO2S+ 1 117.9957 1.79 + 118.0527 C7H6N2+ 2 118.0525 0.95 + 119.0605 C7H7N2+ 1 119.0604 0.74 + 132.0558 C7H6N3+ 2 132.0556 1.49 + 134.0714 C7H8N3+ 2 134.0713 1.14 + 135.0136 C7H5NS+ 1 135.0137 -0.72 + 135.0554 C7H7N2O+ 2 135.0553 0.61 + 149.0171 C7H5N2S+ 2 149.0168 1.76 + 150.0014 CH10O4S2+ 2 150.0015 -0.69 + 150.0248 C7H6N2S+ 2 150.0246 1.23 + 151.0326 C7H7N2S+ 2 151.0324 0.91 + 152.0359 C2H8N4O2S+ 1 152.0362 -2.55 + 160.0507 C8H6N3O+ 2 160.0505 0.77 + 174.0129 C2H10N2O3S2+ 3 174.0127 0.67 + 175.02 C2H11N2O3S2+ 2 175.0206 -3.34 + 177.0121 C2H11NO4S2+ 2 177.0124 -1.8 + 192.9891 C8H5N2S2+ 1 192.9889 0.99 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 59.0126 2277.5 3 + 65.0385 3052.5 4 + 74.0059 100408.3 157 + 76.0393 35122.9 55 + 80.0496 1333.2 2 + 85.9696 95821.3 150 + 92.0496 60251.2 94 + 93.0574 153932.7 241 + 107.0604 19512.7 30 + 108.0683 1874 2 + 109.0761 62163.3 97 + 117.9959 13704.3 21 + 118.0527 86699.2 136 + 119.0605 29705.8 46 + 132.0558 8016.7 12 + 134.0714 11211.1 17 + 135.0136 4261.8 6 + 135.0554 6439.7 10 + 149.0171 57653 90 + 150.0014 1412.6 2 + 150.0248 8312.8 13 + 151.0326 635461.1 999 + 152.0359 3701.6 5 + 160.0507 84972.8 133 + 174.0129 1985.6 3 + 175.02 5980.1 9 + 177.0121 5779.4 9 + 192.9891 8392.1 13 +// diff --git a/UFZ/MSBNK-UFZ-WANA096625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA096625AF82PH.txt new file mode 100644 index 00000000000..ae7f43563d8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA096625AF82PH.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-UFZ-WANA096625AF82PH +RECORD_TITLE: Thiophanate-methyl; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Thiophanate-methyl +CH$NAME: CID 3085 +CH$NAME: N`-methoxycarbonyl-N-[2-[(N-methoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14N4O4S2 +CH$EXACT_MASS: 342.045646928 +CH$SMILES: COC(=O)NC(=S)NC1=CC=CC=C1NC(=S)NC(=O)OC +CH$IUPAC: InChI=1S/C12H14N4O4S2/c1-19-11(17)15-9(21)13-7-5-3-4-6-8(7)14-10(22)16-12(18)20-2/h3-6H,1-2H3,(H2,13,15,17,21)(H2,14,16,18,22) +CH$LINK: CAS 23564-05-8 +CH$LINK: CHEBI 35014 +CH$LINK: KEGG C14432 +CH$LINK: PUBCHEM CID:3085 +CH$LINK: INCHIKEY QGHREAKMXXNCOA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2297683 +CH$LINK: COMPTOX DTXSID1024338 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.979 min +MS$FOCUSED_ION: BASE_PEAK 343.054 +MS$FOCUSED_ION: PRECURSOR_M/Z 343.0529 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10717109 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udl-6900000000-7320181423163e34ea37 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0128 C2H3O2+ 1 59.0128 0.17 + 65.0387 C5H5+ 1 65.0386 1.66 + 74.0061 C2H4NS+ 1 74.0059 2.83 + 76.0396 C2H6NO2+ 1 76.0393 3.26 + 80.0497 C5H6N+ 1 80.0495 2.18 + 85.9698 C2NOS+ 1 85.9695 3.67 + 92.0498 C6H6N+ 2 92.0495 4.02 + 93.0577 C6H7N+ 2 93.0573 3.88 + 107.0608 C6H7N2+ 2 107.0604 4.03 + 108.0685 C6H8N2+ 2 108.0682 2.86 + 109.0764 C6H9N2+ 2 109.076 3.88 + 117.0453 CH11NO3S+ 2 117.0454 -1.36 + 117.9961 C3H4NO2S+ 1 117.9957 3.41 + 118.053 C7H6N2+ 2 118.0525 3.79 + 119.0608 C7H7N2+ 2 119.0604 3.18 + 122.0064 H10O3S2+ 2 122.0066 -1.6 + 135.0553 C7H7N2O+ 2 135.0553 0.38 + 151.033 CH13NO3S2+ 2 151.0331 -0.84 + 160.0511 C2H12N2O4S+ 3 160.0512 -0.59 + 175.0209 C2H11N2O3S2+ 2 175.0206 1.98 + 177.0125 C2H11NO4S2+ 2 177.0124 0.7 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 59.0128 1669.7 7 + 65.0387 5636.1 24 + 74.0061 45736.6 199 + 76.0396 14140.1 61 + 80.0497 1337.3 5 + 85.9698 56081.6 244 + 92.0498 57307.5 249 + 93.0577 108155.9 470 + 107.0608 9154.8 39 + 108.0685 1666.3 7 + 109.0764 21754.1 94 + 117.0453 1142.6 4 + 117.9961 3751.8 16 + 118.053 69963 304 + 119.0608 17184.5 74 + 122.0064 7263.5 31 + 135.0553 2013.3 8 + 151.033 229451 999 + 160.0511 38854.7 169 + 175.0209 2969 12 + 177.0125 1477.1 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA098601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA098601AD6CPH.txt new file mode 100644 index 00000000000..1149bd7fb5f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA098601AD6CPH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA098601AD6CPH +RECORD_TITLE: (Benzothiazol-2-ylthio)methyl thiocyanate; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate +CH$NAME: 2-(Thiocyanomethylthio)benzothiazole +CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6N2S3 +CH$EXACT_MASS: 237.969311192 +CH$SMILES: N#CSCSC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 +CH$LINK: CAS 21564-17-0 +CH$LINK: PUBCHEM CID:30692 +CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28480 +CH$LINK: COMPTOX DTXSID6032647 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.819 min +MS$FOCUSED_ION: BASE_PEAK 238.9775 +MS$FOCUSED_ION: PRECURSOR_M/Z 238.9766 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2591449.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0950000000-4108d8846c3d63c174ad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 167.9943 C7H6NS2+ 1 167.9936 3.93 + 179.9943 C8H6NS2+ 1 179.9936 3.75 + 211.9664 C8H6NS3+ 1 211.9657 3.26 + 238.9774 C9H7N2S3+ 1 238.9766 3.45 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 167.9943 1251.1 6 + 179.9943 207026.5 999 + 211.9664 34527.2 166 + 238.9774 96357.2 464 +// diff --git a/UFZ/MSBNK-UFZ-WANA098603B085PH.txt b/UFZ/MSBNK-UFZ-WANA098603B085PH.txt new file mode 100644 index 00000000000..bdf41f2b5cb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA098603B085PH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA098603B085PH +RECORD_TITLE: (Benzothiazol-2-ylthio)methyl thiocyanate; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate +CH$NAME: 2-(Thiocyanomethylthio)benzothiazole +CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6N2S3 +CH$EXACT_MASS: 237.969311192 +CH$SMILES: N#CSCSC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 +CH$LINK: CAS 21564-17-0 +CH$LINK: PUBCHEM CID:30692 +CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28480 +CH$LINK: COMPTOX DTXSID6032647 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.819 min +MS$FOCUSED_ION: BASE_PEAK 238.9775 +MS$FOCUSED_ION: PRECURSOR_M/Z 238.9766 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2591449.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0910000000-8e73f9d85f6d4e2e2802 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.9903 C2H2NS+ 1 71.9902 1.1 + 179.9943 C8H6NS2+ 1 179.9936 3.58 + 211.9664 C8H6NS3+ 1 211.9657 3.4 + 238.9773 C9H7N2S3+ 1 238.9766 2.88 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 71.9903 2085.1 8 + 179.9943 255018.6 999 + 211.9664 11888 46 + 238.9773 17653.9 69 +// diff --git a/UFZ/MSBNK-UFZ-WANA098605070APH.txt b/UFZ/MSBNK-UFZ-WANA098605070APH.txt new file mode 100644 index 00000000000..1cfabf8c99c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA098605070APH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA098605070APH +RECORD_TITLE: (Benzothiazol-2-ylthio)methyl thiocyanate; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate +CH$NAME: 2-(Thiocyanomethylthio)benzothiazole +CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6N2S3 +CH$EXACT_MASS: 237.969311192 +CH$SMILES: N#CSCSC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 +CH$LINK: CAS 21564-17-0 +CH$LINK: PUBCHEM CID:30692 +CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28480 +CH$LINK: COMPTOX DTXSID6032647 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.819 min +MS$FOCUSED_ION: BASE_PEAK 238.9775 +MS$FOCUSED_ION: PRECURSOR_M/Z 238.9766 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2591449.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0900000000-9cd9b509d6baf4dbe2ce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.9904 C2H2NS+ 1 71.9902 2.69 + 179.9944 C8H6NS2+ 1 179.9936 4.09 + 211.9664 C8H6NS3+ 1 211.9657 3.33 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 71.9904 4976.5 25 + 179.9944 191938.8 999 + 211.9664 3547 18 +// diff --git a/UFZ/MSBNK-UFZ-WANA098611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA098611C9CFPH.txt new file mode 100644 index 00000000000..8c9e2d8b145 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA098611C9CFPH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA098611C9CFPH +RECORD_TITLE: (Benzothiazol-2-ylthio)methyl thiocyanate; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate +CH$NAME: 2-(Thiocyanomethylthio)benzothiazole +CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6N2S3 +CH$EXACT_MASS: 237.969311192 +CH$SMILES: N#CSCSC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 +CH$LINK: CAS 21564-17-0 +CH$LINK: PUBCHEM CID:30692 +CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28480 +CH$LINK: COMPTOX DTXSID6032647 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.833 min +MS$FOCUSED_ION: BASE_PEAK 238.9774 +MS$FOCUSED_ION: PRECURSOR_M/Z 238.9766 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2663225.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0900000000-1a4e4e3a6c0bac79fa36 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.9904 C2H2NS+ 1 71.9902 2.21 + 104.0498 C7H6N+ 1 104.0495 3.11 + 116.0499 C8H6N+ 1 116.0495 3.76 + 136.0221 C7H6NS+ 1 136.0215 3.85 + 167.9943 C7H6NS2+ 1 167.9936 3.77 + 179.9942 C8H6NS2+ 1 179.9936 3.42 + 211.9664 C8H6NS3+ 1 211.9657 3.59 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 71.9904 16889.9 35 + 104.0498 4727.1 9 + 116.0499 2368.4 4 + 136.0221 34549.8 72 + 167.9943 2916.9 6 + 179.9942 475703.9 999 + 211.9664 5678.4 11 +// diff --git a/UFZ/MSBNK-UFZ-WANA098613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA098613D9F1PH.txt new file mode 100644 index 00000000000..69ac66b8329 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA098613D9F1PH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA098613D9F1PH +RECORD_TITLE: (Benzothiazol-2-ylthio)methyl thiocyanate; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate +CH$NAME: 2-(Thiocyanomethylthio)benzothiazole +CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6N2S3 +CH$EXACT_MASS: 237.969311192 +CH$SMILES: N#CSCSC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 +CH$LINK: CAS 21564-17-0 +CH$LINK: PUBCHEM CID:30692 +CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28480 +CH$LINK: COMPTOX DTXSID6032647 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.833 min +MS$FOCUSED_ION: BASE_PEAK 238.9774 +MS$FOCUSED_ION: PRECURSOR_M/Z 238.9766 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2663225.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0900000000-f743963a5091fc8a162d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.9905 C2H2NS+ 1 71.9902 3.17 + 104.05 C7H6N+ 1 104.0495 4.58 + 136.0221 C7H6NS+ 1 136.0215 4.19 + 166.9865 C7H5NS2+ 1 166.9858 4.07 + 167.9933 C7H6NS2+ 1 167.9936 -1.77 + 179.9943 C8H6NS2+ 1 179.9936 3.76 + 211.9658 C8H6NS3+ 1 211.9657 0.35 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 71.9905 14884.1 59 + 104.05 6381.7 25 + 136.0221 80921 326 + 166.9865 7353.2 29 + 167.9933 2431.6 9 + 179.9943 247877.3 999 + 211.9658 1582.4 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA0986155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0986155BE0PH.txt new file mode 100644 index 00000000000..54afc09640c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0986155BE0PH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA0986155BE0PH +RECORD_TITLE: (Benzothiazol-2-ylthio)methyl thiocyanate; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate +CH$NAME: 2-(Thiocyanomethylthio)benzothiazole +CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6N2S3 +CH$EXACT_MASS: 237.969311192 +CH$SMILES: N#CSCSC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 +CH$LINK: CAS 21564-17-0 +CH$LINK: PUBCHEM CID:30692 +CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28480 +CH$LINK: COMPTOX DTXSID6032647 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.833 min +MS$FOCUSED_ION: BASE_PEAK 238.9774 +MS$FOCUSED_ION: PRECURSOR_M/Z 238.9766 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2663225.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004r-0900000000-8427047ee5a4cc81b553 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.9904 C2H2NS+ 1 71.9902 2.11 + 104.0498 C7H6N+ 1 104.0495 2.67 + 116.0498 C8H6N+ 1 116.0495 2.44 + 136.0221 C7H6NS+ 1 136.0215 3.74 + 166.9863 C7H5NS2+ 1 166.9858 3.25 + 167.9943 C7H6NS2+ 1 167.9936 4.32 + 179.9942 C8H6NS2+ 1 179.9936 3.33 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 71.9904 12281 107 + 104.0498 3828 33 + 116.0498 6859.9 60 + 136.0221 106491.1 934 + 166.9863 8681.9 76 + 167.9943 1768.5 15 + 179.9942 113884.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0986213166PH.txt b/UFZ/MSBNK-UFZ-WANA0986213166PH.txt new file mode 100644 index 00000000000..1e2dd499776 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0986213166PH.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UFZ-WANA0986213166PH +RECORD_TITLE: (Benzothiazol-2-ylthio)methyl thiocyanate; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate +CH$NAME: 2-(Thiocyanomethylthio)benzothiazole +CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6N2S3 +CH$EXACT_MASS: 237.969311192 +CH$SMILES: N#CSCSC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 +CH$LINK: CAS 21564-17-0 +CH$LINK: PUBCHEM CID:30692 +CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28480 +CH$LINK: COMPTOX DTXSID6032647 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.851 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 238.9766 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1979782.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-853fd1c1646455d1ae1d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.9904 C2H2NS+ 1 71.9902 2.3 + 109.0111 C6H5S+ 1 109.0106 4.17 + 116.0499 C8H6N+ 1 116.0495 3.44 + 122.019 C7H6S+ 1 122.0185 4.67 + 136.0221 C7H6NS+ 1 136.0215 3.77 + 152.9832 C7H5S2+ 1 152.9827 3.43 + 166.9864 C7H5NS2+ 1 166.9858 3.69 + 179.9942 C8H6NS2+ 1 179.9936 3.36 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 71.9904 21565.6 97 + 109.0111 5132.4 23 + 116.0499 16745.3 75 + 122.019 3928.9 17 + 136.0221 220577.2 999 + 152.9832 3098.7 14 + 166.9864 19719.3 89 + 179.9942 93883.7 425 +// diff --git a/UFZ/MSBNK-UFZ-WANA0986237762PH.txt b/UFZ/MSBNK-UFZ-WANA0986237762PH.txt new file mode 100644 index 00000000000..4933ec32877 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0986237762PH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA0986237762PH +RECORD_TITLE: (Benzothiazol-2-ylthio)methyl thiocyanate; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate +CH$NAME: 2-(Thiocyanomethylthio)benzothiazole +CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6N2S3 +CH$EXACT_MASS: 237.969311192 +CH$SMILES: N#CSCSC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 +CH$LINK: CAS 21564-17-0 +CH$LINK: PUBCHEM CID:30692 +CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28480 +CH$LINK: COMPTOX DTXSID6032647 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.851 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 238.9766 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1979782.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-964f21cf5bb307947c3d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.9904 C2H2NS+ 1 71.9902 2.52 + 105.0451 C6H5N2+ 1 105.0447 3.53 + 109.0111 C6H5S+ 1 109.0106 3.96 + 116.05 C8H6N+ 1 116.0495 4.36 + 122.0187 C7H6S+ 1 122.0185 1.79 + 136.0221 C7H6NS+ 1 136.0215 3.99 + 152.983 C7H5S2+ 1 152.9827 1.74 + 166.9864 C7H5NS2+ 1 166.9858 3.42 + 179.9943 C8H6NS2+ 1 179.9936 3.87 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 71.9904 15412 98 + 105.0451 2459.2 15 + 109.0111 12257.7 78 + 116.05 10673.9 67 + 122.0187 3292.9 20 + 136.0221 156816.2 999 + 152.983 1368 8 + 166.9864 14408.9 91 + 179.9943 25752.1 164 +// diff --git a/UFZ/MSBNK-UFZ-WANA098625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA098625AF82PH.txt new file mode 100644 index 00000000000..0db8b6bf7b5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA098625AF82PH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA098625AF82PH +RECORD_TITLE: (Benzothiazol-2-ylthio)methyl thiocyanate; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate +CH$NAME: 2-(Thiocyanomethylthio)benzothiazole +CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6N2S3 +CH$EXACT_MASS: 237.969311192 +CH$SMILES: N#CSCSC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C9H6N2S3/c10-5-12-6-13-9-11-7-3-1-2-4-8(7)14-9/h1-4H,6H2 +CH$LINK: CAS 21564-17-0 +CH$LINK: PUBCHEM CID:30692 +CH$LINK: INCHIKEY TUBQDCKAWGHZPF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 28480 +CH$LINK: COMPTOX DTXSID6032647 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.851 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 238.9766 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1979782.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-fffbbff4b7bb936cd9fe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.9904 C2H2NS+ 1 71.9902 2.2 + 105.045 C6H5N2+ 1 105.0447 2.52 + 109.011 C6H5S+ 1 109.0106 3.47 + 116.0498 C8H6N+ 1 116.0495 2.65 + 122.019 C7H6S+ 1 122.0185 4.11 + 136.022 C7H6NS+ 1 136.0215 3.43 + 152.9829 C7H5S2+ 1 152.9827 1.14 + 166.9864 C7H5NS2+ 1 166.9858 3.42 + 179.994 C8H6NS2+ 1 179.9936 2.26 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 71.9904 12502 145 + 105.045 3357.5 38 + 109.011 15894.3 184 + 116.0498 7851.7 91 + 122.019 2292.5 26 + 136.022 86017.5 999 + 152.9829 1072.7 12 + 166.9864 10544.8 122 + 179.994 4467.7 51 +// diff --git a/UFZ/MSBNK-UFZ-WANA098711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA098711C9CFPH.txt new file mode 100644 index 00000000000..461409dea04 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA098711C9CFPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA098711C9CFPH +RECORD_TITLE: DCOIT; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: DCOIT +CH$NAME: Kathon 930 +CH$NAME: 4,5-dichloro-2-octyl-1,2-thiazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H17Cl2NOS +CH$EXACT_MASS: 281.040790524 +CH$SMILES: CCCCCCCCN1SC(Cl)=C(Cl)C1=O +CH$IUPAC: InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3 +CH$LINK: CAS 6625-54-3 +CH$LINK: CHEBI 83518 +CH$LINK: PUBCHEM CID:91688 +CH$LINK: INCHIKEY PORQOHRXAJJKGK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82791 +CH$LINK: COMPTOX DTXSID5032315 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.491 min +MS$FOCUSED_ION: BASE_PEAK 282.049 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.0481 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6714798 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-5900000000-17edd0d43caf72621900 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -4.05 + 71.0854 C5H11+ 1 71.0855 -1.58 + 169.9229 C3H2Cl2NOS+ 1 169.9229 0.19 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 57.0696 74333.6 317 + 71.0854 70477.3 300 + 169.9229 234160.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA098713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA098713D9F1PH.txt new file mode 100644 index 00000000000..ba1d232ccbf --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA098713D9F1PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA098713D9F1PH +RECORD_TITLE: DCOIT; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: DCOIT +CH$NAME: Kathon 930 +CH$NAME: 4,5-dichloro-2-octyl-1,2-thiazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H17Cl2NOS +CH$EXACT_MASS: 281.040790524 +CH$SMILES: CCCCCCCCN1SC(Cl)=C(Cl)C1=O +CH$IUPAC: InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3 +CH$LINK: CAS 6625-54-3 +CH$LINK: CHEBI 83518 +CH$LINK: PUBCHEM CID:91688 +CH$LINK: INCHIKEY PORQOHRXAJJKGK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82791 +CH$LINK: COMPTOX DTXSID5032315 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.491 min +MS$FOCUSED_ION: BASE_PEAK 282.049 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.0481 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6714798 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-5900000000-5d1d9340f5e28ab8e3ce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -4.78 + 57.0697 C4H9+ 1 57.0699 -2.51 + 71.0855 C5H11+ 1 71.0855 -0.08 + 169.9231 C3H2Cl2NOS+ 1 169.9229 1.35 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 55.054 1107.7 5 + 57.0697 76738.2 347 + 71.0855 56281.7 255 + 169.9231 220350.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0987155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0987155BE0PH.txt new file mode 100644 index 00000000000..33aee47b16f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0987155BE0PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA0987155BE0PH +RECORD_TITLE: DCOIT; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: DCOIT +CH$NAME: Kathon 930 +CH$NAME: 4,5-dichloro-2-octyl-1,2-thiazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H17Cl2NOS +CH$EXACT_MASS: 281.040790524 +CH$SMILES: CCCCCCCCN1SC(Cl)=C(Cl)C1=O +CH$IUPAC: InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3 +CH$LINK: CAS 6625-54-3 +CH$LINK: CHEBI 83518 +CH$LINK: PUBCHEM CID:91688 +CH$LINK: INCHIKEY PORQOHRXAJJKGK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82791 +CH$LINK: COMPTOX DTXSID5032315 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.491 min +MS$FOCUSED_ION: BASE_PEAK 282.049 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.0481 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6714798 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-5900000000-8f1a10b0f1d0433a5d39 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 0 + 57.0698 C4H9+ 1 57.0699 -0.57 + 71.0857 C5H11+ 1 71.0855 1.85 + 169.9234 C3H2Cl2NOS+ 1 169.9229 3.15 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 55.0542 1094.9 5 + 57.0698 76858.3 397 + 71.0857 33949.9 175 + 169.9234 193021.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0987213166PH.txt b/UFZ/MSBNK-UFZ-WANA0987213166PH.txt new file mode 100644 index 00000000000..4df5f2607af --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0987213166PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA0987213166PH +RECORD_TITLE: DCOIT; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: DCOIT +CH$NAME: Kathon 930 +CH$NAME: 4,5-dichloro-2-octyl-1,2-thiazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H17Cl2NOS +CH$EXACT_MASS: 281.040790524 +CH$SMILES: CCCCCCCCN1SC(Cl)=C(Cl)C1=O +CH$IUPAC: InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3 +CH$LINK: CAS 6625-54-3 +CH$LINK: CHEBI 83518 +CH$LINK: PUBCHEM CID:91688 +CH$LINK: INCHIKEY PORQOHRXAJJKGK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82791 +CH$LINK: COMPTOX DTXSID5032315 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.321 min +MS$FOCUSED_ION: BASE_PEAK 282.0489 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.0481 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3117401.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-3900000000-1a66c8199ad3cf2a2087 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -3.6 + 71.0855 C5H11+ 1 71.0855 -0.42 + 134.9543 C3H2ClNOS+ 1 134.954 1.99 + 169.005 C5H9Cl2NO+ 1 169.0056 -3.26 + 169.923 C3H2Cl2NOS+ 1 169.9229 0.62 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 57.0697 12064.2 373 + 71.0855 3188.1 98 + 134.9543 1735.4 53 + 169.005 1010 31 + 169.923 32301.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA0987237762PH.txt b/UFZ/MSBNK-UFZ-WANA0987237762PH.txt new file mode 100644 index 00000000000..3510cee80ce --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA0987237762PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA0987237762PH +RECORD_TITLE: DCOIT; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: DCOIT +CH$NAME: Kathon 930 +CH$NAME: 4,5-dichloro-2-octyl-1,2-thiazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H17Cl2NOS +CH$EXACT_MASS: 281.040790524 +CH$SMILES: CCCCCCCCN1SC(Cl)=C(Cl)C1=O +CH$IUPAC: InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3 +CH$LINK: CAS 6625-54-3 +CH$LINK: CHEBI 83518 +CH$LINK: PUBCHEM CID:91688 +CH$LINK: INCHIKEY PORQOHRXAJJKGK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82791 +CH$LINK: COMPTOX DTXSID5032315 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.321 min +MS$FOCUSED_ION: BASE_PEAK 282.0489 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.0481 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3117401.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-3900000000-2c2534b1329dcbe795eb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -4.54 + 71.0853 C5H11+ 1 71.0855 -2.67 + 82.9448 CHCl2+ 1 82.945 -2.08 + 126.917 C2HCl2S+ 1 126.9171 -0.17 + 134.954 C3H2ClNOS+ 1 134.954 -0.27 + 151.9125 C3Cl2NS+ 1 151.9123 1.16 + 169.9228 C3H2Cl2NOS+ 1 169.9229 -0.37 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 57.0696 103509 476 + 71.0853 18302.3 84 + 82.9448 3958.4 18 + 126.917 23391.9 107 + 134.954 38624.2 177 + 151.9125 9281.2 42 + 169.9228 216892.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA098725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA098725AF82PH.txt new file mode 100644 index 00000000000..440a121d005 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA098725AF82PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA098725AF82PH +RECORD_TITLE: DCOIT; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: DCOIT +CH$NAME: Kathon 930 +CH$NAME: 4,5-dichloro-2-octyl-1,2-thiazol-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H17Cl2NOS +CH$EXACT_MASS: 281.040790524 +CH$SMILES: CCCCCCCCN1SC(Cl)=C(Cl)C1=O +CH$IUPAC: InChI=1S/C11H17Cl2NOS/c1-2-3-4-5-6-7-8-14-11(15)9(12)10(13)16-14/h2-8H2,1H3 +CH$LINK: CAS 6625-54-3 +CH$LINK: CHEBI 83518 +CH$LINK: PUBCHEM CID:91688 +CH$LINK: INCHIKEY PORQOHRXAJJKGK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82791 +CH$LINK: COMPTOX DTXSID5032315 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.321 min +MS$FOCUSED_ION: BASE_PEAK 282.0489 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.0481 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3117401.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-3ba37a8a102e00624563 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0852 C5H11+ 1 71.0855 -4.06 + 82.9447 CHCl2+ 1 82.945 -3.36 + 126.9169 C2HCl2S+ 1 126.9171 -1.01 + 134.9539 C3H2ClNOS+ 1 134.954 -0.95 + 151.9121 C3Cl2NS+ 1 151.9123 -1.35 + 169.9227 C3H2Cl2NOS+ 1 169.9229 -0.81 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 71.0852 9379.9 53 + 82.9447 12155.6 69 + 126.9169 27969 159 + 134.9539 71519 408 + 151.9121 10143.9 57 + 169.9227 174841.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA126801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA126801AD6CPH.txt new file mode 100644 index 00000000000..ed4fef50d6b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA126801AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA126801AD6CPH +RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Isophorone +CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H14O +CH$EXACT_MASS: 138.104465068 +CH$SMILES: CC1=CC(=O)CC(C)(C)C1 +CH$IUPAC: InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 +CH$LINK: CAS 78-59-1 +CH$LINK: CHEBI 34800 +CH$LINK: KEGG C14743 +CH$LINK: PUBCHEM CID:6544 +CH$LINK: INCHIKEY HJOVHMDZYOCNQW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6296 +CH$LINK: COMPTOX DTXSID8020759 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.529 min +MS$FOCUSED_ION: BASE_PEAK 139.1118 +MS$FOCUSED_ION: PRECURSOR_M/Z 139.1117 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17446912 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-669ef89a3d2edb122f17 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 139.1113 C9H15O+ 1 139.1117 -2.92 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 139.1113 4637632 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA126803B085PH.txt b/UFZ/MSBNK-UFZ-WANA126803B085PH.txt new file mode 100644 index 00000000000..cc75ffe235f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA126803B085PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA126803B085PH +RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Isophorone +CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H14O +CH$EXACT_MASS: 138.104465068 +CH$SMILES: CC1=CC(=O)CC(C)(C)C1 +CH$IUPAC: InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 +CH$LINK: CAS 78-59-1 +CH$LINK: CHEBI 34800 +CH$LINK: KEGG C14743 +CH$LINK: PUBCHEM CID:6544 +CH$LINK: INCHIKEY HJOVHMDZYOCNQW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6296 +CH$LINK: COMPTOX DTXSID8020759 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.529 min +MS$FOCUSED_ION: BASE_PEAK 139.1118 +MS$FOCUSED_ION: PRECURSOR_M/Z 139.1117 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17446912 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-ef6f0fc86da7999251f5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0488 C5H7O+ 1 83.0491 -4.19 + 121.101 C9H13+ 1 121.1012 -1.8 + 139.1114 C9H15O+ 1 139.1117 -2.37 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 83.0488 9252.4 1 + 121.101 11885 1 + 139.1114 6570509 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA126805070APH.txt b/UFZ/MSBNK-UFZ-WANA126805070APH.txt new file mode 100644 index 00000000000..c796d8c53ee --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA126805070APH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA126805070APH +RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Isophorone +CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H14O +CH$EXACT_MASS: 138.104465068 +CH$SMILES: CC1=CC(=O)CC(C)(C)C1 +CH$IUPAC: InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 +CH$LINK: CAS 78-59-1 +CH$LINK: CHEBI 34800 +CH$LINK: KEGG C14743 +CH$LINK: PUBCHEM CID:6544 +CH$LINK: INCHIKEY HJOVHMDZYOCNQW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6296 +CH$LINK: COMPTOX DTXSID8020759 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.529 min +MS$FOCUSED_ION: BASE_PEAK 139.1118 +MS$FOCUSED_ION: PRECURSOR_M/Z 139.1117 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17446912 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-8956ba320b85afa26e46 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0489 C5H7O+ 1 83.0491 -3.36 + 95.0853 C7H11+ 1 95.0855 -1.96 + 97.0645 C6H9O+ 1 97.0648 -2.98 + 121.1009 C9H13+ 1 121.1012 -2.3 + 139.1114 C9H15O+ 1 139.1117 -2.37 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 83.0489 30778 4 + 95.0853 14683.8 2 + 97.0645 22878.3 3 + 121.1009 51480.5 7 + 139.1114 6614880.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA126811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA126811C9CFPH.txt new file mode 100644 index 00000000000..5fd002a5a78 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA126811C9CFPH.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-UFZ-WANA126811C9CFPH +RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Isophorone +CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H14O +CH$EXACT_MASS: 138.104465068 +CH$SMILES: CC1=CC(=O)CC(C)(C)C1 +CH$IUPAC: InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 +CH$LINK: CAS 78-59-1 +CH$LINK: CHEBI 34800 +CH$LINK: KEGG C14743 +CH$LINK: PUBCHEM CID:6544 +CH$LINK: INCHIKEY HJOVHMDZYOCNQW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6296 +CH$LINK: COMPTOX DTXSID8020759 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.532 min +MS$FOCUSED_ION: BASE_PEAK 139.1118 +MS$FOCUSED_ION: PRECURSOR_M/Z 139.1117 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25727030 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-1900000000-8d7f46b4e8b80ec5efbc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0332 C4H5O+ 1 69.0335 -4.6 + 79.0541 C6H7+ 1 79.0542 -2.05 + 81.0697 C6H9+ 1 81.0699 -2.24 + 83.0489 C5H7O+ 1 83.0491 -2.88 + 93.0697 C7H9+ 1 93.0699 -2.2 + 95.0854 C7H11+ 1 95.0855 -1.78 + 97.0646 C6H9O+ 1 97.0648 -2.39 + 97.1008 C7H13+ 1 97.1012 -3.66 + 111.08 C7H11O+ 1 111.0804 -3.64 + 121.1009 C9H13+ 1 121.1012 -2.34 + 139.1114 C9H15O+ 1 139.1117 -2.46 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 69.0332 1130596.4 162 + 79.0541 10409.3 1 + 81.0697 15610.8 2 + 83.0489 105790.3 15 + 93.0697 41867.4 6 + 95.0854 57357.7 8 + 97.0646 117542.2 16 + 97.1008 7710.6 1 + 111.08 7185.2 1 + 121.1009 207243.6 29 + 139.1114 6932405.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA126813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA126813D9F1PH.txt new file mode 100644 index 00000000000..e181f5bbfd5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA126813D9F1PH.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-UFZ-WANA126813D9F1PH +RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Isophorone +CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H14O +CH$EXACT_MASS: 138.104465068 +CH$SMILES: CC1=CC(=O)CC(C)(C)C1 +CH$IUPAC: InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 +CH$LINK: CAS 78-59-1 +CH$LINK: CHEBI 34800 +CH$LINK: KEGG C14743 +CH$LINK: PUBCHEM CID:6544 +CH$LINK: INCHIKEY HJOVHMDZYOCNQW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6296 +CH$LINK: COMPTOX DTXSID8020759 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.532 min +MS$FOCUSED_ION: BASE_PEAK 139.1118 +MS$FOCUSED_ION: PRECURSOR_M/Z 139.1117 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25727030 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-4900000000-ce84454a4a945fb18572 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0332 C4H5O+ 1 69.0335 -4.93 + 79.054 C6H7+ 1 79.0542 -2.63 + 81.0696 C6H9+ 1 81.0699 -3.19 + 83.0489 C5H7O+ 1 83.0491 -3.16 + 91.0541 C7H7+ 1 91.0542 -1.64 + 93.0696 C7H9+ 1 93.0699 -2.69 + 95.0853 C7H11+ 1 95.0855 -2.66 + 97.0645 C6H9O+ 1 97.0648 -2.63 + 97.1009 C7H13+ 1 97.1012 -2.56 + 105.0696 C8H9+ 1 105.0699 -2.53 + 109.1008 C8H13+ 1 109.1012 -3.02 + 111.0803 C7H11O+ 1 111.0804 -1.72 + 121.1008 C9H13+ 1 121.1012 -2.79 + 139.1114 C9H15O+ 1 139.1117 -2.79 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 69.0332 2024801.5 387 + 79.054 25085.5 4 + 81.0696 33629.4 6 + 83.0489 210505.5 40 + 91.0541 8030.4 1 + 93.0696 129406 24 + 95.0853 112779.5 21 + 97.0645 315798.4 60 + 97.1009 16545.5 3 + 105.0696 31019.1 5 + 109.1008 9759.7 1 + 111.0803 20090 3 + 121.1008 375158.9 71 + 139.1114 5220732 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA1268155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA1268155BE0PH.txt new file mode 100644 index 00000000000..dded5506f18 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA1268155BE0PH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA1268155BE0PH +RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Isophorone +CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H14O +CH$EXACT_MASS: 138.104465068 +CH$SMILES: CC1=CC(=O)CC(C)(C)C1 +CH$IUPAC: InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 +CH$LINK: CAS 78-59-1 +CH$LINK: CHEBI 34800 +CH$LINK: KEGG C14743 +CH$LINK: PUBCHEM CID:6544 +CH$LINK: INCHIKEY HJOVHMDZYOCNQW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6296 +CH$LINK: COMPTOX DTXSID8020759 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.532 min +MS$FOCUSED_ION: BASE_PEAK 139.1118 +MS$FOCUSED_ION: PRECURSOR_M/Z 139.1117 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25727030 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kr-9800000000-f9bbffb1a495e883ac6d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -4.07 + 69.0332 C4H5O+ 1 69.0335 -4.49 + 79.054 C6H7+ 1 79.0542 -3.31 + 81.0697 C6H9+ 1 81.0699 -2.62 + 83.0489 C5H7O+ 1 83.0491 -2.79 + 91.0541 C7H7+ 1 91.0542 -1.39 + 93.0697 C7H9+ 1 93.0699 -2.2 + 95.0853 C7H11+ 1 95.0855 -2.18 + 97.0646 C6H9O+ 1 97.0648 -2.23 + 105.0696 C8H9+ 1 105.0699 -2.46 + 109.1009 C8H13+ 1 109.1012 -2.11 + 111.0802 C7H11O+ 1 111.0804 -2.06 + 111.1168 C8H15+ 1 111.1168 0.13 + 121.1009 C9H13+ 1 121.1012 -2.34 + 139.1114 C9H15O+ 1 139.1117 -2.24 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 67.054 14347.5 4 + 69.0332 2794774.5 798 + 79.054 69174.1 19 + 81.0697 47320 13 + 83.0489 327303.8 93 + 91.0541 19175.5 5 + 93.0697 265828.6 75 + 95.0853 164567.5 47 + 97.0646 527032.6 150 + 105.0696 100108 28 + 109.1009 20298.7 5 + 111.0802 35803.1 10 + 111.1168 7512.1 2 + 121.1009 476557.2 136 + 139.1114 3496790.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA1268213166PH.txt b/UFZ/MSBNK-UFZ-WANA1268213166PH.txt new file mode 100644 index 00000000000..4a74ba4c292 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA1268213166PH.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-UFZ-WANA1268213166PH +RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Isophorone +CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H14O +CH$EXACT_MASS: 138.104465068 +CH$SMILES: CC1=CC(=O)CC(C)(C)C1 +CH$IUPAC: InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 +CH$LINK: CAS 78-59-1 +CH$LINK: CHEBI 34800 +CH$LINK: KEGG C14743 +CH$LINK: PUBCHEM CID:6544 +CH$LINK: INCHIKEY HJOVHMDZYOCNQW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6296 +CH$LINK: COMPTOX DTXSID8020759 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.537 min +MS$FOCUSED_ION: BASE_PEAK 139.1116 +MS$FOCUSED_ION: PRECURSOR_M/Z 139.1117 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25312300 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-6900000000-a1a127b9d02c4ce33802 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0382 C6H5+ 1 77.0386 -4.27 + 79.0539 C6H7+ 1 79.0542 -3.93 + 81.0696 C6H9+ 1 81.0699 -3.8 + 83.0488 C5H7O+ 1 83.0491 -3.86 + 91.0539 C7H7+ 1 91.0542 -3.5 + 93.0696 C7H9+ 1 93.0699 -3.28 + 95.0488 C6H7O+ 1 95.0491 -3.38 + 95.0852 C7H11+ 1 95.0855 -3.31 + 96.0566 C6H8O+ 1 96.057 -3.91 + 97.0645 C6H9O+ 1 97.0648 -3.4 + 105.0695 C8H9+ 1 105.0699 -3.28 + 106.0773 C8H10+ 1 106.0777 -4.25 + 109.1008 C8H13+ 1 109.1012 -3.1 + 110.0722 C7H10O+ 1 110.0726 -3.41 + 111.08 C7H11O+ 1 111.0804 -3.71 + 119.0851 C9H11+ 1 119.0855 -3.6 + 121.1008 C9H13+ 1 121.1012 -3.29 + 123.0802 C8H11O+ 1 123.0804 -1.74 + 139.1113 C9H15O+ 1 139.1117 -3.19 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 77.0382 35852.3 18 + 79.0539 126078.6 65 + 81.0696 62313.4 32 + 83.0488 384434.9 201 + 91.0539 54726.4 28 + 93.0696 379491 198 + 95.0488 22760.2 11 + 95.0852 175857.3 91 + 96.0566 24650.6 12 + 97.0645 703171.4 367 + 105.0695 177315.6 92 + 106.0773 16425.8 8 + 109.1008 17791.6 9 + 110.0722 15367.9 8 + 111.08 36895.4 19 + 119.0851 24959.1 13 + 121.1008 467680.6 244 + 123.0802 6286 3 + 139.1113 1910020 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA1268237762PH.txt b/UFZ/MSBNK-UFZ-WANA1268237762PH.txt new file mode 100644 index 00000000000..ca2005d39ea --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA1268237762PH.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-UFZ-WANA1268237762PH +RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Isophorone +CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H14O +CH$EXACT_MASS: 138.104465068 +CH$SMILES: CC1=CC(=O)CC(C)(C)C1 +CH$IUPAC: InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 +CH$LINK: CAS 78-59-1 +CH$LINK: CHEBI 34800 +CH$LINK: KEGG C14743 +CH$LINK: PUBCHEM CID:6544 +CH$LINK: INCHIKEY HJOVHMDZYOCNQW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6296 +CH$LINK: COMPTOX DTXSID8020759 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.537 min +MS$FOCUSED_ION: BASE_PEAK 139.1116 +MS$FOCUSED_ION: PRECURSOR_M/Z 139.1117 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25312300 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000e-9600000000-e6779ab27c4a176a4fc0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0382 C6H5+ 1 77.0386 -4.47 + 79.0539 C6H7+ 1 79.0542 -4.02 + 81.0696 C6H9+ 1 81.0699 -3.89 + 83.0488 C5H7O+ 1 83.0491 -3.86 + 91.0539 C7H7+ 1 91.0542 -3.58 + 93.0696 C7H9+ 1 93.0699 -3.44 + 95.0488 C6H7O+ 1 95.0491 -3.14 + 95.0852 C7H11+ 1 95.0855 -3.55 + 96.0566 C6H8O+ 1 96.057 -3.99 + 97.0645 C6H9O+ 1 97.0648 -3.48 + 105.0695 C8H9+ 1 105.0699 -3.42 + 106.0773 C8H10+ 1 106.0777 -3.75 + 109.0646 C7H9O+ 1 109.0648 -1.9 + 109.1008 C8H13+ 1 109.1012 -3.45 + 110.0723 C7H10O+ 1 110.0726 -2.78 + 111.08 C7H11O+ 1 111.0804 -3.58 + 119.0852 C9H11+ 1 119.0855 -3.08 + 121.1008 C9H13+ 1 121.1012 -3.35 + 123.0799 C8H11O+ 1 123.0804 -4.03 + 139.1113 C9H15O+ 1 139.1117 -3.3 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 77.0382 69243.1 86 + 79.0539 213179.2 266 + 81.0696 70789.6 88 + 83.0488 356034.1 445 + 91.0539 106243.4 132 + 93.0696 406042.4 507 + 95.0488 42571.3 53 + 95.0852 156227.4 195 + 96.0566 37588.7 46 + 97.0645 714335.4 892 + 105.0695 261354.1 326 + 106.0773 35587.9 44 + 109.0646 12583.3 15 + 109.1008 19359.5 24 + 110.0723 26552.8 33 + 111.08 32621.5 40 + 119.0852 37475.4 46 + 121.1008 335587.2 419 + 123.0799 9154.5 11 + 139.1113 799194.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA126825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA126825AF82PH.txt new file mode 100644 index 00000000000..1b9456f07da --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA126825AF82PH.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-UFZ-WANA126825AF82PH +RECORD_TITLE: Isophorone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Isophorone +CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H14O +CH$EXACT_MASS: 138.104465068 +CH$SMILES: CC1=CC(=O)CC(C)(C)C1 +CH$IUPAC: InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3 +CH$LINK: CAS 78-59-1 +CH$LINK: CHEBI 34800 +CH$LINK: KEGG C14743 +CH$LINK: PUBCHEM CID:6544 +CH$LINK: INCHIKEY HJOVHMDZYOCNQW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6296 +CH$LINK: COMPTOX DTXSID8020759 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.537 min +MS$FOCUSED_ION: BASE_PEAK 139.1116 +MS$FOCUSED_ION: PRECURSOR_M/Z 139.1117 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25312300 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-002e-9400000000-17387ec6763adec7cffc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0383 C6H5+ 1 77.0386 -4.17 + 79.0539 C6H7+ 1 79.0542 -3.93 + 81.0696 C6H9+ 1 81.0699 -3.89 + 83.0488 C5H7O+ 1 83.0491 -3.76 + 91.0539 C7H7+ 1 91.0542 -3.33 + 93.0696 C7H9+ 1 93.0699 -3.28 + 95.0488 C6H7O+ 1 95.0491 -3.3 + 95.0852 C7H11+ 1 95.0855 -3.15 + 96.0567 C6H8O+ 1 96.057 -3.28 + 97.0645 C6H9O+ 1 97.0648 -3.4 + 105.0695 C8H9+ 1 105.0699 -3.35 + 106.0774 C8H10+ 1 106.0777 -3.17 + 109.0644 C7H9O+ 1 109.0648 -3.23 + 109.1008 C8H13+ 1 109.1012 -3.38 + 110.0722 C7H10O+ 1 110.0726 -3.61 + 111.0801 C7H11O+ 1 111.0804 -3.23 + 119.0852 C9H11+ 1 119.0855 -2.76 + 121.1008 C9H13+ 1 121.1012 -3.35 + 123.0799 C8H11O+ 1 123.0804 -4.34 + 139.1113 C9H15O+ 1 139.1117 -2.97 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 77.0383 121506.9 259 + 79.0539 230945.3 493 + 81.0696 61025.1 130 + 83.0488 244370.4 522 + 91.0539 143118.7 305 + 93.0696 289856 619 + 95.0488 64015.4 136 + 95.0852 92595.4 197 + 96.0567 47619.9 101 + 97.0645 467611.2 999 + 105.0695 227954.5 486 + 106.0774 34210.4 73 + 109.0644 20047 42 + 109.1008 12436.3 26 + 110.0722 26420.1 56 + 111.0801 17393.9 37 + 119.0852 30577.9 65 + 121.1008 175782.1 375 + 123.0799 6747 14 + 139.1113 245972.6 525 +// diff --git a/UFZ/MSBNK-UFZ-WANA129001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA129001AD6CPH.txt new file mode 100644 index 00000000000..c0d4b9e70d9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA129001AD6CPH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA129001AD6CPH +RECORD_TITLE: Aniline; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Aniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H7N +CH$EXACT_MASS: 93.057849224 +CH$SMILES: NC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +CH$LINK: CAS 62-53-3 +CH$LINK: CHEBI 17296 +CH$LINK: KEGG C00292 +CH$LINK: PUBCHEM CID:6115 +CH$LINK: INCHIKEY PAYRUJLWNCNPSJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5889 +CH$LINK: COMPTOX DTXSID8020090 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-105 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.597 min +MS$FOCUSED_ION: BASE_PEAK 94.0652 +MS$FOCUSED_ION: PRECURSOR_M/Z 94.0651 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18264778 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-66a27cfd8c6cdfbb2019 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 94.0649 C6H8N+ 1 94.0651 -2.69 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 94.0649 468962.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA129003B085PH.txt b/UFZ/MSBNK-UFZ-WANA129003B085PH.txt new file mode 100644 index 00000000000..ece8b2f2543 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA129003B085PH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA129003B085PH +RECORD_TITLE: Aniline; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Aniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H7N +CH$EXACT_MASS: 93.057849224 +CH$SMILES: NC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +CH$LINK: CAS 62-53-3 +CH$LINK: CHEBI 17296 +CH$LINK: KEGG C00292 +CH$LINK: PUBCHEM CID:6115 +CH$LINK: INCHIKEY PAYRUJLWNCNPSJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5889 +CH$LINK: COMPTOX DTXSID8020090 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-105 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.597 min +MS$FOCUSED_ION: BASE_PEAK 94.0652 +MS$FOCUSED_ION: PRECURSOR_M/Z 94.0651 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18264778 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-522aafc2497968e21c8a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0384 C6H5+ 1 77.0386 -2.91 + 93.057 C6H7N+ 1 93.0573 -3.23 + 94.0649 C6H8N+ 1 94.0651 -2.29 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 77.0384 19862.9 4 + 93.057 8782.1 1 + 94.0649 4548734.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA129005070APH.txt b/UFZ/MSBNK-UFZ-WANA129005070APH.txt new file mode 100644 index 00000000000..467cd0aa8b5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA129005070APH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA129005070APH +RECORD_TITLE: Aniline; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Aniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H7N +CH$EXACT_MASS: 93.057849224 +CH$SMILES: NC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +CH$LINK: CAS 62-53-3 +CH$LINK: CHEBI 17296 +CH$LINK: KEGG C00292 +CH$LINK: PUBCHEM CID:6115 +CH$LINK: INCHIKEY PAYRUJLWNCNPSJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5889 +CH$LINK: COMPTOX DTXSID8020090 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-105 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.597 min +MS$FOCUSED_ION: BASE_PEAK 94.0652 +MS$FOCUSED_ION: PRECURSOR_M/Z 94.0651 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18264778 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-a6a2babe7fa49a8f160a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0383 C6H5+ 1 77.0386 -3.31 + 93.0572 C6H7N+ 1 93.0573 -1.02 + 94.0649 C6H8N+ 1 94.0651 -2.29 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 77.0383 24647.1 6 + 93.0572 6482.4 1 + 94.0649 3625140 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA129011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA129011C9CFPH.txt new file mode 100644 index 00000000000..74b759e7ee3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA129011C9CFPH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA129011C9CFPH +RECORD_TITLE: Aniline; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Aniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H7N +CH$EXACT_MASS: 93.057849224 +CH$SMILES: NC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +CH$LINK: CAS 62-53-3 +CH$LINK: CHEBI 17296 +CH$LINK: KEGG C00292 +CH$LINK: PUBCHEM CID:6115 +CH$LINK: INCHIKEY PAYRUJLWNCNPSJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5889 +CH$LINK: COMPTOX DTXSID8020090 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-105 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.547 min +MS$FOCUSED_ION: BASE_PEAK 94.0653 +MS$FOCUSED_ION: PRECURSOR_M/Z 94.0651 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 28236342 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-d19ca21893f17a01f908 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0383 C6H5+ 1 77.0386 -3.05 + 93.0571 C6H7N+ 1 93.0573 -2.66 + 94.0649 C6H8N+ 1 94.0651 -2.48 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 77.0383 123325.4 14 + 93.0571 17138.9 1 + 94.0649 8742468 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA129013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA129013D9F1PH.txt new file mode 100644 index 00000000000..f81181f051c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA129013D9F1PH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA129013D9F1PH +RECORD_TITLE: Aniline; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Aniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H7N +CH$EXACT_MASS: 93.057849224 +CH$SMILES: NC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +CH$LINK: CAS 62-53-3 +CH$LINK: CHEBI 17296 +CH$LINK: KEGG C00292 +CH$LINK: PUBCHEM CID:6115 +CH$LINK: INCHIKEY PAYRUJLWNCNPSJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5889 +CH$LINK: COMPTOX DTXSID8020090 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-105 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.547 min +MS$FOCUSED_ION: BASE_PEAK 94.0653 +MS$FOCUSED_ION: PRECURSOR_M/Z 94.0651 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 28236342 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-a5ebbdb8a4f467c0c566 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0384 C6H5+ 1 77.0386 -2.36 + 93.0573 C6H7N+ 1 93.0573 0.37 + 94.065 C6H8N+ 1 94.0651 -1.75 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 77.0384 303691.1 39 + 93.0573 23435.9 3 + 94.065 7604304.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA1290155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA1290155BE0PH.txt new file mode 100644 index 00000000000..6051a7813f5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA1290155BE0PH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA1290155BE0PH +RECORD_TITLE: Aniline; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Aniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H7N +CH$EXACT_MASS: 93.057849224 +CH$SMILES: NC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +CH$LINK: CAS 62-53-3 +CH$LINK: CHEBI 17296 +CH$LINK: KEGG C00292 +CH$LINK: PUBCHEM CID:6115 +CH$LINK: INCHIKEY PAYRUJLWNCNPSJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5889 +CH$LINK: COMPTOX DTXSID8020090 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-105 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.547 min +MS$FOCUSED_ION: BASE_PEAK 94.0653 +MS$FOCUSED_ION: PRECURSOR_M/Z 94.0651 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 28236342 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-3c599e7fd64e20daedcb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0384 C6H5+ 1 77.0386 -2.76 + 93.0573 C6H7N+ 1 93.0573 -0.12 + 94.0649 C6H8N+ 1 94.0651 -2 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 77.0384 514596.5 105 + 93.0573 22801.6 4 + 94.0649 4886827 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA1290213166PH.txt b/UFZ/MSBNK-UFZ-WANA1290213166PH.txt new file mode 100644 index 00000000000..210ef84d2d1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA1290213166PH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA1290213166PH +RECORD_TITLE: Aniline; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Aniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H7N +CH$EXACT_MASS: 93.057849224 +CH$SMILES: NC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +CH$LINK: CAS 62-53-3 +CH$LINK: CHEBI 17296 +CH$LINK: KEGG C00292 +CH$LINK: PUBCHEM CID:6115 +CH$LINK: INCHIKEY PAYRUJLWNCNPSJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5889 +CH$LINK: COMPTOX DTXSID8020090 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-105 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.547 min +MS$FOCUSED_ION: BASE_PEAK 94.0652 +MS$FOCUSED_ION: PRECURSOR_M/Z 94.0651 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30508982 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-7698c3d9d2b6981aa64f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0383 C6H5+ 1 77.0386 -3.09 + 93.0572 C6H7N+ 1 93.0573 -1.28 + 94.0649 C6H8N+ 1 94.0651 -2.41 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 77.0383 1674451.1 228 + 93.0572 62074.3 8 + 94.0649 7314404.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA1290237762PH.txt b/UFZ/MSBNK-UFZ-WANA1290237762PH.txt new file mode 100644 index 00000000000..3deb6469d6c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA1290237762PH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA1290237762PH +RECORD_TITLE: Aniline; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Aniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H7N +CH$EXACT_MASS: 93.057849224 +CH$SMILES: NC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +CH$LINK: CAS 62-53-3 +CH$LINK: CHEBI 17296 +CH$LINK: KEGG C00292 +CH$LINK: PUBCHEM CID:6115 +CH$LINK: INCHIKEY PAYRUJLWNCNPSJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5889 +CH$LINK: COMPTOX DTXSID8020090 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-105 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.547 min +MS$FOCUSED_ION: BASE_PEAK 94.0652 +MS$FOCUSED_ION: PRECURSOR_M/Z 94.0651 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30508982 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-d3f07e7de5e28a16386c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -3.84 + 77.0383 C6H5+ 1 77.0386 -3.09 + 93.0572 C6H7N+ 1 93.0573 -0.87 + 94.0649 C6H8N+ 1 94.0651 -2.25 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 67.054 21207.3 4 + 77.0383 1827610.2 404 + 93.0572 75074.8 16 + 94.0649 4510446.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA129025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA129025AF82PH.txt new file mode 100644 index 00000000000..46a61679c60 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA129025AF82PH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA129025AF82PH +RECORD_TITLE: Aniline; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Aniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H7N +CH$EXACT_MASS: 93.057849224 +CH$SMILES: NC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2 +CH$LINK: CAS 62-53-3 +CH$LINK: CHEBI 17296 +CH$LINK: KEGG C00292 +CH$LINK: PUBCHEM CID:6115 +CH$LINK: INCHIKEY PAYRUJLWNCNPSJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5889 +CH$LINK: COMPTOX DTXSID8020090 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-105 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.547 min +MS$FOCUSED_ION: BASE_PEAK 94.0652 +MS$FOCUSED_ION: PRECURSOR_M/Z 94.0651 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30508982 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-002f-9000000000-0efccb107ab6f994ec0a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -3.95 + 77.0383 C6H5+ 1 77.0386 -3.18 + 93.0572 C6H7N+ 1 93.0573 -1.36 + 94.0649 C6H8N+ 1 94.0651 -2.17 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 67.054 25872.4 9 + 77.0383 1751270.4 663 + 93.0572 75725 28 + 94.0649 2638675.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA131701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA131701AD6CPH.txt new file mode 100644 index 00000000000..9cffc4877ce --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA131701AD6CPH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA131701AD6CPH +RECORD_TITLE: Benzidine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzidine +CH$NAME: 4-(4-aminophenyl)aniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H12N2 +CH$EXACT_MASS: 184.100048384 +CH$SMILES: NC1=CC=C(C=C1)C1=CC=C(N)C=C1 +CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +CH$LINK: CAS 92-87-5 +CH$LINK: CHEBI 80495 +CH$LINK: PUBCHEM CID:7111 +CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6844 +CH$LINK: COMPTOX DTXSID2020137 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.550 min +MS$FOCUSED_ION: BASE_PEAK 185.1076 +MS$FOCUSED_ION: PRECURSOR_M/Z 185.1073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36558108 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-47e7085f1fb0f6eb888c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 168.0804 C12H10N+ 1 168.0808 -1.97 + 185.107 C12H13N2+ 1 185.1073 -1.73 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 168.0804 34455.1 2 + 185.107 17123714 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA131703B085PH.txt b/UFZ/MSBNK-UFZ-WANA131703B085PH.txt new file mode 100644 index 00000000000..7b814e6cb2d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA131703B085PH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA131703B085PH +RECORD_TITLE: Benzidine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzidine +CH$NAME: 4-(4-aminophenyl)aniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H12N2 +CH$EXACT_MASS: 184.100048384 +CH$SMILES: NC1=CC=C(C=C1)C1=CC=C(N)C=C1 +CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +CH$LINK: CAS 92-87-5 +CH$LINK: CHEBI 80495 +CH$LINK: PUBCHEM CID:7111 +CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6844 +CH$LINK: COMPTOX DTXSID2020137 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.550 min +MS$FOCUSED_ION: BASE_PEAK 185.1076 +MS$FOCUSED_ION: PRECURSOR_M/Z 185.1073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36558108 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-2f762c3a1111deb86560 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 168.0808 C12H10N+ 1 168.0808 0.02 + 184.099 C12H12N2+ 1 184.0995 -2.49 + 185.1069 C12H13N2+ 1 185.1073 -2.22 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 168.0808 25759.9 3 + 184.099 12906.2 1 + 185.1069 7788148 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA131705070APH.txt b/UFZ/MSBNK-UFZ-WANA131705070APH.txt new file mode 100644 index 00000000000..7ee091e575c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA131705070APH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA131705070APH +RECORD_TITLE: Benzidine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzidine +CH$NAME: 4-(4-aminophenyl)aniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H12N2 +CH$EXACT_MASS: 184.100048384 +CH$SMILES: NC1=CC=C(C=C1)C1=CC=C(N)C=C1 +CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +CH$LINK: CAS 92-87-5 +CH$LINK: CHEBI 80495 +CH$LINK: PUBCHEM CID:7111 +CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6844 +CH$LINK: COMPTOX DTXSID2020137 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.550 min +MS$FOCUSED_ION: BASE_PEAK 185.1076 +MS$FOCUSED_ION: PRECURSOR_M/Z 185.1073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36558108 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-d97020f57bdc0538dc9b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 168.0805 C12H10N+ 1 168.0808 -1.43 + 184.0993 C12H12N2+ 1 184.0995 -1.17 + 185.1069 C12H13N2+ 1 185.1073 -2.3 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 168.0805 96590.1 22 + 184.0993 19033.5 4 + 185.1069 4348291.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA131711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA131711C9CFPH.txt new file mode 100644 index 00000000000..44035816b9f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA131711C9CFPH.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-UFZ-WANA131711C9CFPH +RECORD_TITLE: Benzidine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzidine +CH$NAME: 4-(4-aminophenyl)aniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H12N2 +CH$EXACT_MASS: 184.100048384 +CH$SMILES: NC1=CC=C(C=C1)C1=CC=C(N)C=C1 +CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +CH$LINK: CAS 92-87-5 +CH$LINK: CHEBI 80495 +CH$LINK: PUBCHEM CID:7111 +CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6844 +CH$LINK: COMPTOX DTXSID2020137 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.596 min +MS$FOCUSED_ION: BASE_PEAK 94.0653 +MS$FOCUSED_ION: PRECURSOR_M/Z 185.1073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6262756.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-9a951e76779609be875e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0494 C6H6N+ 1 92.0495 -0.53 + 93.0572 C6H7N+ 1 93.0573 -0.94 + 118.0652 C8H8N+ 1 118.0651 0.66 + 144.0807 C10H10N+ 1 144.0808 -0.64 + 158.0963 C11H12N+ 1 158.0964 -0.57 + 167.0727 C12H9N+ 1 167.073 -1.5 + 168.0807 C12H10N+ 1 168.0808 -0.5 + 169.0885 C12H11N+ 1 169.0886 -0.3 + 184.0996 C12H12N2+ 1 184.0995 0.66 + 185.1071 C12H13N2+ 1 185.1073 -1.47 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 92.0494 3276.3 2 + 93.0572 15120.2 9 + 118.0652 1708.7 1 + 144.0807 6058.7 3 + 158.0963 4476 2 + 167.0727 4762 2 + 168.0807 241969.1 149 + 169.0885 7106 4 + 184.0996 35394.4 21 + 185.1071 1614809.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA131713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA131713D9F1PH.txt new file mode 100644 index 00000000000..22008222476 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA131713D9F1PH.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-UFZ-WANA131713D9F1PH +RECORD_TITLE: Benzidine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzidine +CH$NAME: 4-(4-aminophenyl)aniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H12N2 +CH$EXACT_MASS: 184.100048384 +CH$SMILES: NC1=CC=C(C=C1)C1=CC=C(N)C=C1 +CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +CH$LINK: CAS 92-87-5 +CH$LINK: CHEBI 80495 +CH$LINK: PUBCHEM CID:7111 +CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6844 +CH$LINK: COMPTOX DTXSID2020137 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.596 min +MS$FOCUSED_ION: BASE_PEAK 94.0653 +MS$FOCUSED_ION: PRECURSOR_M/Z 185.1073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6262756.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kr-0900000000-d749654166859d0eae29 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0496 C6H6N+ 1 92.0495 1.79 + 93.0575 C6H7N+ 1 93.0573 1.68 + 118.0657 C8H8N+ 1 118.0651 4.99 + 132.0804 C9H10N+ 1 132.0808 -3.07 + 141.0701 C11H9+ 1 141.0699 1.71 + 143.0732 C10H9N+ 1 143.073 1.59 + 144.0811 C10H10N+ 1 144.0808 2.43 + 151.0546 C12H7+ 1 151.0542 2.26 + 158.0966 C11H12N+ 1 158.0964 1.26 + 167.0733 C12H9N+ 1 167.073 2.06 + 168.0811 C12H10N+ 1 168.0808 1.68 + 169.0888 C12H11N+ 1 169.0886 1.32 + 170.0841 C11H10N2+ 1 170.0838 1.33 + 184.0999 C12H12N2+ 1 184.0995 2.15 + 185.1078 C12H13N2+ 1 185.1073 2.48 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 92.0496 4743.5 9 + 93.0575 25786.5 51 + 118.0657 2505.3 5 + 132.0804 1359.1 2 + 141.0701 6581.3 13 + 143.0732 1650 3 + 144.0811 7540.3 15 + 151.0546 1846.3 3 + 158.0966 8135.5 16 + 167.0733 18221.9 36 + 168.0811 320496.2 641 + 169.0888 13729.9 27 + 170.0841 2308.2 4 + 184.0999 51157.6 102 + 185.1078 499361.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA1317155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA1317155BE0PH.txt new file mode 100644 index 00000000000..6dd0bda4a88 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA1317155BE0PH.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-UFZ-WANA1317155BE0PH +RECORD_TITLE: Benzidine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzidine +CH$NAME: 4-(4-aminophenyl)aniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H12N2 +CH$EXACT_MASS: 184.100048384 +CH$SMILES: NC1=CC=C(C=C1)C1=CC=C(N)C=C1 +CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +CH$LINK: CAS 92-87-5 +CH$LINK: CHEBI 80495 +CH$LINK: PUBCHEM CID:7111 +CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6844 +CH$LINK: COMPTOX DTXSID2020137 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.596 min +MS$FOCUSED_ION: BASE_PEAK 94.0653 +MS$FOCUSED_ION: PRECURSOR_M/Z 185.1073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6262756.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-93d0d51d8acda0c4af9f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0496 C6H6N+ 1 92.0495 1.63 + 93.0575 C6H7N+ 1 93.0573 1.93 + 118.0654 C8H8N+ 1 118.0651 2.6 + 141.0701 C11H9+ 1 141.0699 1.38 + 143.0731 C10H9N+ 1 143.073 1.27 + 144.081 C10H10N+ 1 144.0808 1.37 + 151.0544 C12H7+ 1 151.0542 1.46 + 158.0966 C11H12N+ 1 158.0964 1.16 + 167.0732 C12H9N+ 1 167.073 1.69 + 168.0811 C12H10N+ 1 168.0808 1.68 + 169.0757 C11H9N2+ 1 169.076 -1.82 + 169.0889 C12H11N+ 1 169.0886 1.59 + 170.0839 C11H10N2+ 1 170.0838 0.35 + 184.0999 C12H12N2+ 1 184.0995 1.99 + 185.1078 C12H13N2+ 1 185.1073 2.65 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 92.0496 6317.8 27 + 93.0575 17676.2 75 + 118.0654 2890.1 12 + 141.0701 12250.6 52 + 143.0731 2545.1 10 + 144.081 5767 24 + 151.0544 4339.5 18 + 158.0966 7140.9 30 + 167.0732 44257.3 189 + 168.0811 233736.2 999 + 169.0757 1021.2 4 + 169.0889 17292.4 73 + 170.0839 2047.4 8 + 184.0999 36969.3 158 + 185.1078 131278.4 561 +// diff --git a/UFZ/MSBNK-UFZ-WANA1317213166PH.txt b/UFZ/MSBNK-UFZ-WANA1317213166PH.txt new file mode 100644 index 00000000000..81fc5105fa3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA1317213166PH.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-UFZ-WANA1317213166PH +RECORD_TITLE: Benzidine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzidine +CH$NAME: 4-(4-aminophenyl)aniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H12N2 +CH$EXACT_MASS: 184.100048384 +CH$SMILES: NC1=CC=C(C=C1)C1=CC=C(N)C=C1 +CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +CH$LINK: CAS 92-87-5 +CH$LINK: CHEBI 80495 +CH$LINK: PUBCHEM CID:7111 +CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6844 +CH$LINK: COMPTOX DTXSID2020137 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.598 min +MS$FOCUSED_ION: BASE_PEAK 94.0651 +MS$FOCUSED_ION: PRECURSOR_M/Z 185.1073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4330923.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-68faf0fd6787a0f285d6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.32 + 92.0495 C6H6N+ 1 92.0495 0.29 + 93.0573 C6H7N+ 1 93.0573 -0.05 + 107.0608 C6H7N2+ 1 107.0604 4.39 + 115.054 C9H7+ 1 115.0542 -2.06 + 117.0573 C8H7N+ 1 117.0573 -0.24 + 118.0652 C8H8N+ 1 118.0651 0.6 + 128.062 C10H8+ 1 128.0621 -0.21 + 130.0652 C9H8N+ 1 130.0651 0.29 + 132.0807 C9H10N+ 1 132.0808 -0.51 + 140.0496 C10H6N+ 1 140.0495 0.58 + 141.0699 C11H9+ 1 141.0699 0.01 + 142.0651 C10H8N+ 1 142.0651 -0.09 + 143.0729 C10H9N+ 1 143.073 -0.09 + 144.0807 C10H10N+ 1 144.0808 -0.52 + 151.0542 C12H7+ 1 151.0542 -0.14 + 152.062 C12H8+ 1 152.0621 -0.25 + 153.0573 C11H7N+ 1 153.0573 0.16 + 155.0604 C10H7N2+ 1 155.0604 0.45 + 156.0809 C11H10N+ 1 156.0808 0.62 + 158.0964 C11H12N+ 1 158.0964 -0.37 + 166.0653 C12H8N+ 1 166.0651 1.04 + 167.073 C12H9N+ 1 167.073 0.58 + 168.0808 C12H10N+ 1 168.0808 -0.05 + 169.0759 C11H9N2+ 1 169.076 -0.93 + 169.0885 C12H11N+ 1 169.0886 -0.77 + 170.0836 C11H10N2+ 1 170.0838 -1.19 + 179.0604 C12H7N2+ 1 179.0604 -0.11 + 183.0916 C12H11N2+ 1 183.0917 -0.34 + 184.0996 C12H12N2+ 1 184.0995 0.33 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 65.0384 2844.7 4 + 92.0495 24945.3 40 + 93.0573 70179.2 113 + 107.0608 1067.9 1 + 115.054 2313.3 3 + 117.0573 1847.2 2 + 118.0652 6962.8 11 + 128.062 3481.6 5 + 130.0652 3777.3 6 + 132.0807 3846.1 6 + 140.0496 3297.2 5 + 141.0699 94593.1 153 + 142.0651 1842.8 2 + 143.0729 14215.5 23 + 144.0807 15299 24 + 151.0542 38295.7 62 + 152.062 11738.5 19 + 153.0573 12400.7 20 + 155.0604 3042.4 4 + 156.0809 3148.5 5 + 158.0964 18726.5 30 + 166.0653 2397.6 3 + 167.073 306246.2 496 + 168.0808 616095.6 999 + 169.0759 4675.9 7 + 169.0885 74328 120 + 170.0836 5842 9 + 179.0604 20164.9 32 + 183.0916 2154.5 3 + 184.0996 149920.4 243 +// diff --git a/UFZ/MSBNK-UFZ-WANA1317237762PH.txt b/UFZ/MSBNK-UFZ-WANA1317237762PH.txt new file mode 100644 index 00000000000..268ad4d9604 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA1317237762PH.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-UFZ-WANA1317237762PH +RECORD_TITLE: Benzidine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzidine +CH$NAME: 4-(4-aminophenyl)aniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H12N2 +CH$EXACT_MASS: 184.100048384 +CH$SMILES: NC1=CC=C(C=C1)C1=CC=C(N)C=C1 +CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +CH$LINK: CAS 92-87-5 +CH$LINK: CHEBI 80495 +CH$LINK: PUBCHEM CID:7111 +CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6844 +CH$LINK: COMPTOX DTXSID2020137 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.598 min +MS$FOCUSED_ION: BASE_PEAK 94.0651 +MS$FOCUSED_ION: PRECURSOR_M/Z 185.1073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4330923.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-eb8ad5a4608078cda534 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.5 + 92.0496 C6H6N+ 1 92.0495 1.53 + 93.0574 C6H7N+ 1 93.0573 1.34 + 115.0544 C9H7+ 1 115.0542 1.59 + 117.0574 C8H7N+ 1 117.0573 0.74 + 118.0653 C8H8N+ 1 118.0651 1.12 + 128.0623 C10H8+ 1 128.0621 1.58 + 130.0651 C9H8N+ 1 130.0651 -0.06 + 132.0814 C9H10N+ 1 132.0808 4.8 + 140.0498 C10H6N+ 1 140.0495 2.43 + 141.07 C11H9+ 1 141.0699 1.2 + 142.0647 C10H8N+ 1 142.0651 -2.88 + 143.073 C10H9N+ 1 143.073 0.44 + 144.0807 C10H10N+ 1 144.0808 -0.63 + 151.0543 C12H7+ 1 151.0542 0.77 + 152.0623 C12H8+ 1 152.0621 1.35 + 153.0575 C11H7N+ 1 153.0573 1.45 + 155.0603 C10H7N2+ 1 155.0604 -0.34 + 156.0805 C11H10N+ 1 156.0808 -1.83 + 158.0958 C11H12N+ 1 158.0964 -3.75 + 166.0653 C12H8N+ 1 166.0651 1.13 + 167.0732 C12H9N+ 1 167.073 1.4 + 168.081 C12H10N+ 1 168.0808 1.04 + 169.0759 C11H9N2+ 1 169.076 -0.57 + 169.0887 C12H11N+ 1 169.0886 0.76 + 170.0834 C11H10N2+ 1 170.0838 -2.63 + 179.0605 C12H7N2+ 1 179.0604 0.83 + 183.0909 C12H11N2+ 1 183.0917 -4.34 + 184.0998 C12H12N2+ 1 184.0995 1.66 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 65.0385 3401.6 15 + 92.0496 11808 53 + 93.0574 27284.3 122 + 115.0544 4101.7 18 + 117.0574 1915 8 + 118.0653 3439.7 15 + 128.0623 1886.6 8 + 130.0651 2470.9 11 + 132.0814 1580 7 + 140.0498 1134.8 5 + 141.07 60051.1 270 + 142.0647 1303.8 5 + 143.073 8319 37 + 144.0807 5981.4 26 + 151.0543 24579.7 110 + 152.0623 10616.9 47 + 153.0575 10998.5 49 + 155.0603 1667.8 7 + 156.0805 1883.1 8 + 158.0958 5654.5 25 + 166.0653 2938.7 13 + 167.0732 221831.9 999 + 168.081 178849.1 805 + 169.0759 3267.2 14 + 169.0887 35988.7 162 + 170.0834 2628.6 11 + 179.0605 12956.2 58 + 183.0909 1753.4 7 + 184.0998 65409.4 294 +// diff --git a/UFZ/MSBNK-UFZ-WANA131725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA131725AF82PH.txt new file mode 100644 index 00000000000..21a84db0f52 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA131725AF82PH.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-UFZ-WANA131725AF82PH +RECORD_TITLE: Benzidine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzidine +CH$NAME: 4-(4-aminophenyl)aniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H12N2 +CH$EXACT_MASS: 184.100048384 +CH$SMILES: NC1=CC=C(C=C1)C1=CC=C(N)C=C1 +CH$IUPAC: InChI=1S/C12H12N2/c13-11-5-1-9(2-6-11)10-3-7-12(14)8-4-10/h1-8H,13-14H2 +CH$LINK: CAS 92-87-5 +CH$LINK: CHEBI 80495 +CH$LINK: PUBCHEM CID:7111 +CH$LINK: INCHIKEY HFACYLZERDEVSX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6844 +CH$LINK: COMPTOX DTXSID2020137 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-200 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.598 min +MS$FOCUSED_ION: BASE_PEAK 94.0651 +MS$FOCUSED_ION: PRECURSOR_M/Z 185.1073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4330923.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-96ca819e5109d99e87cc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.37 + 92.0497 C6H6N+ 1 92.0495 2.03 + 93.0575 C6H7N+ 1 93.0573 2 + 115.0544 C9H7+ 1 115.0542 1.65 + 118.0655 C8H8N+ 1 118.0651 3.19 + 128.0624 C10H8+ 1 128.0621 3.01 + 130.0651 C9H8N+ 1 130.0651 0.17 + 140.0497 C10H6N+ 1 140.0495 1.67 + 141.0701 C11H9+ 1 141.0699 1.63 + 142.0653 C10H8N+ 1 142.0651 1.09 + 143.0731 C10H9N+ 1 143.073 1.08 + 144.0808 C10H10N+ 1 144.0808 0.11 + 151.0544 C12H7+ 1 151.0542 1.17 + 152.0624 C12H8+ 1 152.0621 2.26 + 153.0576 C11H7N+ 1 153.0573 1.65 + 155.0608 C10H7N2+ 1 155.0604 2.81 + 158.0961 C11H12N+ 1 158.0964 -2.2 + 166.0657 C12H8N+ 1 166.0651 3.61 + 167.0732 C12H9N+ 1 167.073 1.68 + 168.081 C12H10N+ 1 168.0808 1.58 + 169.076 C11H9N2+ 1 169.076 0.06 + 169.0888 C12H11N+ 1 169.0886 1.31 + 179.0606 C12H7N2+ 1 179.0604 1.26 + 183.092 C12H11N2+ 1 183.0917 1.91 + 184.0999 C12H12N2+ 1 184.0995 1.91 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 65.0386 3521.3 18 + 92.0497 6256 32 + 93.0575 14834.9 78 + 115.0544 9032.2 47 + 118.0655 1319.5 6 + 128.0624 2544.7 13 + 130.0651 1134.7 5 + 140.0497 1607.2 8 + 141.0701 42269.4 222 + 142.0653 1696.2 8 + 143.0731 5442.3 28 + 144.0808 1798.7 9 + 151.0544 20664.6 108 + 152.0624 11144.5 58 + 153.0576 10231.2 53 + 155.0608 2044.2 10 + 158.0961 2092.2 11 + 166.0657 4229 22 + 167.0732 189810.7 999 + 168.081 63732.2 335 + 169.076 2091.2 11 + 169.0888 20571.7 108 + 179.0606 12361.4 65 + 183.092 2643.4 13 + 184.0999 42198.3 222 +// diff --git a/UFZ/MSBNK-UFZ-WANA132101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA132101AD6CPH.txt new file mode 100644 index 00000000000..4bd48df7c13 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA132101AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA132101AD6CPH +RECORD_TITLE: 1-Naphthylamine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 1-Naphthylamine +CH$NAME: naphthalen-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H9N +CH$EXACT_MASS: 143.073499288 +CH$SMILES: NC1=C2C=CC=CC2=CC=C1 +CH$IUPAC: InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +CH$LINK: CAS 134-32-7 +CH$LINK: CHEBI 50450 +CH$LINK: KEGG C14790 +CH$LINK: PUBCHEM CID:8640 +CH$LINK: INCHIKEY RUFPHBVGCFYCNW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8319 +CH$LINK: COMPTOX DTXSID7020920 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-155 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.528 min +MS$FOCUSED_ION: BASE_PEAK 144.0809 +MS$FOCUSED_ION: PRECURSOR_M/Z 144.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26746976 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-0ba0e4430d91a32cdbb2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 143.0727 C10H9N+ 1 143.073 -1.88 + 144.0804 C10H10N+ 1 144.0808 -2.73 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 143.0727 8175.3 1 + 144.0804 5980875.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA132103B085PH.txt b/UFZ/MSBNK-UFZ-WANA132103B085PH.txt new file mode 100644 index 00000000000..05e91d973ac --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA132103B085PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA132103B085PH +RECORD_TITLE: 1-Naphthylamine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 1-Naphthylamine +CH$NAME: naphthalen-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H9N +CH$EXACT_MASS: 143.073499288 +CH$SMILES: NC1=C2C=CC=CC2=CC=C1 +CH$IUPAC: InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +CH$LINK: CAS 134-32-7 +CH$LINK: CHEBI 50450 +CH$LINK: KEGG C14790 +CH$LINK: PUBCHEM CID:8640 +CH$LINK: INCHIKEY RUFPHBVGCFYCNW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8319 +CH$LINK: COMPTOX DTXSID7020920 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-155 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.528 min +MS$FOCUSED_ION: BASE_PEAK 144.0809 +MS$FOCUSED_ION: PRECURSOR_M/Z 144.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26746976 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-932080ad194cc8e63461 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 143.0728 C10H9N+ 1 143.073 -0.71 + 144.0803 C10H10N+ 1 144.0808 -3.05 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 143.0728 15718.2 1 + 144.0803 10696183 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA132105070APH.txt b/UFZ/MSBNK-UFZ-WANA132105070APH.txt new file mode 100644 index 00000000000..23f7cf08d49 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA132105070APH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA132105070APH +RECORD_TITLE: 1-Naphthylamine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 1-Naphthylamine +CH$NAME: naphthalen-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H9N +CH$EXACT_MASS: 143.073499288 +CH$SMILES: NC1=C2C=CC=CC2=CC=C1 +CH$IUPAC: InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +CH$LINK: CAS 134-32-7 +CH$LINK: CHEBI 50450 +CH$LINK: KEGG C14790 +CH$LINK: PUBCHEM CID:8640 +CH$LINK: INCHIKEY RUFPHBVGCFYCNW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8319 +CH$LINK: COMPTOX DTXSID7020920 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-155 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.528 min +MS$FOCUSED_ION: BASE_PEAK 144.0809 +MS$FOCUSED_ION: PRECURSOR_M/Z 144.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26746976 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-8ed9774e449a6952bad8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 143.073 C10H9N+ 1 143.073 0.68 + 144.0803 C10H10N+ 1 144.0808 -3.05 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 143.073 23144.7 1 + 144.0803 11972406 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA132111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA132111C9CFPH.txt new file mode 100644 index 00000000000..ccd94d40b78 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA132111C9CFPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA132111C9CFPH +RECORD_TITLE: 1-Naphthylamine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 1-Naphthylamine +CH$NAME: naphthalen-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H9N +CH$EXACT_MASS: 143.073499288 +CH$SMILES: NC1=C2C=CC=CC2=CC=C1 +CH$IUPAC: InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +CH$LINK: CAS 134-32-7 +CH$LINK: CHEBI 50450 +CH$LINK: KEGG C14790 +CH$LINK: PUBCHEM CID:8640 +CH$LINK: INCHIKEY RUFPHBVGCFYCNW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8319 +CH$LINK: COMPTOX DTXSID7020920 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-155 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.563 min +MS$FOCUSED_ION: BASE_PEAK 144.0808 +MS$FOCUSED_ION: PRECURSOR_M/Z 144.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22473104 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-5a4814ac367aaebab16c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 117.0696 C9H9+ 1 117.0699 -2.42 + 143.0729 C10H9N+ 1 143.073 -0.22 + 144.0804 C10H10N+ 1 144.0808 -2.87 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 117.0696 26796.7 3 + 143.0729 48003.5 5 + 144.0804 8681560 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA132113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA132113D9F1PH.txt new file mode 100644 index 00000000000..99730faec8c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA132113D9F1PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA132113D9F1PH +RECORD_TITLE: 1-Naphthylamine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 1-Naphthylamine +CH$NAME: naphthalen-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H9N +CH$EXACT_MASS: 143.073499288 +CH$SMILES: NC1=C2C=CC=CC2=CC=C1 +CH$IUPAC: InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +CH$LINK: CAS 134-32-7 +CH$LINK: CHEBI 50450 +CH$LINK: KEGG C14790 +CH$LINK: PUBCHEM CID:8640 +CH$LINK: INCHIKEY RUFPHBVGCFYCNW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8319 +CH$LINK: COMPTOX DTXSID7020920 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-155 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.563 min +MS$FOCUSED_ION: BASE_PEAK 144.0808 +MS$FOCUSED_ION: PRECURSOR_M/Z 144.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22473104 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-7230bbf946febe310321 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 117.0696 C9H9+ 1 117.0699 -2.03 + 127.0538 C10H7+ 1 127.0542 -3.59 + 128.0618 C10H8+ 1 128.0621 -2.01 + 143.0729 C10H9N+ 1 143.073 -0.33 + 144.0804 C10H10N+ 1 144.0808 -2.87 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 117.0696 168696.7 19 + 127.0538 19999 2 + 128.0618 15349.1 1 + 143.0729 191764.2 22 + 144.0804 8639545 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA1321155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA1321155BE0PH.txt new file mode 100644 index 00000000000..86198ca8fa4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA1321155BE0PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA1321155BE0PH +RECORD_TITLE: 1-Naphthylamine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 1-Naphthylamine +CH$NAME: naphthalen-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H9N +CH$EXACT_MASS: 143.073499288 +CH$SMILES: NC1=C2C=CC=CC2=CC=C1 +CH$IUPAC: InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +CH$LINK: CAS 134-32-7 +CH$LINK: CHEBI 50450 +CH$LINK: KEGG C14790 +CH$LINK: PUBCHEM CID:8640 +CH$LINK: INCHIKEY RUFPHBVGCFYCNW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8319 +CH$LINK: COMPTOX DTXSID7020920 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-155 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.563 min +MS$FOCUSED_ION: BASE_PEAK 144.0808 +MS$FOCUSED_ION: PRECURSOR_M/Z 144.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22473104 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-5faad1e803f0c793c97f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 117.0696 C9H9+ 1 117.0699 -2.03 + 127.0539 C10H7+ 1 127.0542 -2.21 + 128.0618 C10H8+ 1 128.0621 -2.13 + 143.0729 C10H9N+ 1 143.073 -0.65 + 144.0804 C10H10N+ 1 144.0808 -2.87 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 117.0696 433753.2 56 + 127.0539 79330.6 10 + 128.0618 41965.1 5 + 143.0729 553474.7 72 + 144.0804 7639747.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA1321213166PH.txt b/UFZ/MSBNK-UFZ-WANA1321213166PH.txt new file mode 100644 index 00000000000..045e4f5391a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA1321213166PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA1321213166PH +RECORD_TITLE: 1-Naphthylamine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 1-Naphthylamine +CH$NAME: naphthalen-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H9N +CH$EXACT_MASS: 143.073499288 +CH$SMILES: NC1=C2C=CC=CC2=CC=C1 +CH$IUPAC: InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +CH$LINK: CAS 134-32-7 +CH$LINK: CHEBI 50450 +CH$LINK: KEGG C14790 +CH$LINK: PUBCHEM CID:8640 +CH$LINK: INCHIKEY RUFPHBVGCFYCNW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8319 +CH$LINK: COMPTOX DTXSID7020920 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-155 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.534 min +MS$FOCUSED_ION: BASE_PEAK 144.0809 +MS$FOCUSED_ION: PRECURSOR_M/Z 144.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22160560 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-96c8856d0c016a38c17b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 -0.82 + 103.0539 C8H7+ 1 103.0542 -3.19 + 115.054 C9H7+ 1 115.0542 -1.66 + 116.0496 C8H6N+ 1 116.0495 0.94 + 117.0697 C9H9+ 1 117.0699 -1.57 + 127.054 C10H7+ 1 127.0542 -1.89 + 128.0619 C10H8+ 1 128.0621 -1.28 + 143.0729 C10H9N+ 1 143.073 -0.09 + 144.0805 C10H10N+ 1 144.0808 -2.22 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 91.0542 6621.8 1 + 103.0539 9373.2 1 + 115.054 30237.8 4 + 116.0496 7495.8 1 + 117.0697 759419.4 124 + 127.054 234709 38 + 128.0619 105464.6 17 + 143.0729 1069333.1 175 + 144.0805 6084857 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA1321237762PH.txt b/UFZ/MSBNK-UFZ-WANA1321237762PH.txt new file mode 100644 index 00000000000..47b49275bb4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA1321237762PH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA1321237762PH +RECORD_TITLE: 1-Naphthylamine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 1-Naphthylamine +CH$NAME: naphthalen-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H9N +CH$EXACT_MASS: 143.073499288 +CH$SMILES: NC1=C2C=CC=CC2=CC=C1 +CH$IUPAC: InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +CH$LINK: CAS 134-32-7 +CH$LINK: CHEBI 50450 +CH$LINK: KEGG C14790 +CH$LINK: PUBCHEM CID:8640 +CH$LINK: INCHIKEY RUFPHBVGCFYCNW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8319 +CH$LINK: COMPTOX DTXSID7020920 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-155 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.534 min +MS$FOCUSED_ION: BASE_PEAK 144.0809 +MS$FOCUSED_ION: PRECURSOR_M/Z 144.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22160560 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-68c7b71d37cf106a4b8b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0541 C7H7+ 1 91.0542 -1.49 + 103.0541 C8H7+ 1 103.0542 -1.56 + 115.0541 C9H7+ 1 115.0542 -1.33 + 116.0492 C8H6N+ 1 116.0495 -2.54 + 116.0618 C9H8+ 1 116.0621 -1.84 + 117.0697 C9H9+ 1 117.0699 -1.63 + 127.054 C10H7+ 1 127.0542 -1.83 + 128.0619 C10H8+ 1 128.0621 -1.52 + 143.0729 C10H9N+ 1 143.073 -0.41 + 144.0805 C10H10N+ 1 144.0808 -2.22 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 91.0541 18396.5 3 + 103.0541 15134.4 3 + 115.0541 96198.9 20 + 116.0492 14192.1 3 + 116.0618 9673.7 2 + 117.0697 994565.7 214 + 127.054 557641.1 120 + 128.0619 165852.9 35 + 143.0729 1713128.6 369 + 144.0805 4626449 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA132125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA132125AF82PH.txt new file mode 100644 index 00000000000..6351c9efdd8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA132125AF82PH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA132125AF82PH +RECORD_TITLE: 1-Naphthylamine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 1-Naphthylamine +CH$NAME: naphthalen-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H9N +CH$EXACT_MASS: 143.073499288 +CH$SMILES: NC1=C2C=CC=CC2=CC=C1 +CH$IUPAC: InChI=1S/C10H9N/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,11H2 +CH$LINK: CAS 134-32-7 +CH$LINK: CHEBI 50450 +CH$LINK: KEGG C14790 +CH$LINK: PUBCHEM CID:8640 +CH$LINK: INCHIKEY RUFPHBVGCFYCNW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8319 +CH$LINK: COMPTOX DTXSID7020920 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-155 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.534 min +MS$FOCUSED_ION: BASE_PEAK 144.0809 +MS$FOCUSED_ION: PRECURSOR_M/Z 144.0808 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22160560 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-55def44b948567592478 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.054 C7H7+ 1 91.0542 -2.24 + 103.0541 C8H7+ 1 103.0542 -0.82 + 115.0541 C9H7+ 1 115.0542 -1.13 + 116.0492 C8H6N+ 1 116.0495 -2.28 + 116.0618 C9H8+ 1 116.0621 -2.1 + 117.0697 C9H9+ 1 117.0699 -1.63 + 127.054 C10H7+ 1 127.0542 -1.71 + 128.0619 C10H8+ 1 128.0621 -1.52 + 143.0728 C10H9N+ 1 143.073 -0.73 + 144.0804 C10H10N+ 1 144.0808 -2.53 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 91.054 52132.1 20 + 103.0541 19784.7 7 + 115.0541 184241.8 71 + 116.0492 14736.2 5 + 116.0618 23850.7 9 + 117.0697 919560.1 355 + 127.054 915553.9 354 + 128.0619 190762.5 73 + 143.0728 1963978.8 759 + 144.0804 2582286.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA139101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA139101AD6CPH.txt new file mode 100644 index 00000000000..115cc984151 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA139101AD6CPH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA139101AD6CPH +RECORD_TITLE: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx); LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx) +CH$NAME: Meiqx +CH$NAME: 3,8-dimethylimidazo[4,5-f]quinoxalin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H11N5 +CH$EXACT_MASS: 213.101445352 +CH$SMILES: CN1C(N)=NC2=C1C=CC1=NC=C(C)N=C21 +CH$IUPAC: InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15) +CH$LINK: CAS 77500-04-0 +CH$LINK: CHEBI 76604 +CH$LINK: KEGG C19255 +CH$LINK: PUBCHEM CID:62275 +CH$LINK: INCHIKEY DVCCCQNKIYNAKB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56076 +CH$LINK: COMPTOX DTXSID1020801 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.841 min +MS$FOCUSED_ION: BASE_PEAK 136.1121 +MS$FOCUSED_ION: PRECURSOR_M/Z 214.1087 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14580182 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-e37375e4ff4930aafc94 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 214.1083 C11H12N5+ 1 214.1087 -2.05 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 214.1083 3547589.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA139103B085PH.txt b/UFZ/MSBNK-UFZ-WANA139103B085PH.txt new file mode 100644 index 00000000000..51e8b338de9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA139103B085PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA139103B085PH +RECORD_TITLE: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx); LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx) +CH$NAME: Meiqx +CH$NAME: 3,8-dimethylimidazo[4,5-f]quinoxalin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H11N5 +CH$EXACT_MASS: 213.101445352 +CH$SMILES: CN1C(N)=NC2=C1C=CC1=NC=C(C)N=C21 +CH$IUPAC: InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15) +CH$LINK: CAS 77500-04-0 +CH$LINK: CHEBI 76604 +CH$LINK: KEGG C19255 +CH$LINK: PUBCHEM CID:62275 +CH$LINK: INCHIKEY DVCCCQNKIYNAKB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56076 +CH$LINK: COMPTOX DTXSID1020801 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.841 min +MS$FOCUSED_ION: BASE_PEAK 136.1121 +MS$FOCUSED_ION: PRECURSOR_M/Z 214.1087 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14580182 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-e37375e4ff4930aafc94 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 214.1083 C11H12N5+ 1 214.1087 -1.84 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 214.1083 3913815.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA139105070APH.txt b/UFZ/MSBNK-UFZ-WANA139105070APH.txt new file mode 100644 index 00000000000..ccacc30797a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA139105070APH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA139105070APH +RECORD_TITLE: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx); LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx) +CH$NAME: Meiqx +CH$NAME: 3,8-dimethylimidazo[4,5-f]quinoxalin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H11N5 +CH$EXACT_MASS: 213.101445352 +CH$SMILES: CN1C(N)=NC2=C1C=CC1=NC=C(C)N=C21 +CH$IUPAC: InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15) +CH$LINK: CAS 77500-04-0 +CH$LINK: CHEBI 76604 +CH$LINK: KEGG C19255 +CH$LINK: PUBCHEM CID:62275 +CH$LINK: INCHIKEY DVCCCQNKIYNAKB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56076 +CH$LINK: COMPTOX DTXSID1020801 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.841 min +MS$FOCUSED_ION: BASE_PEAK 136.1121 +MS$FOCUSED_ION: PRECURSOR_M/Z 214.1087 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14580182 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-0a7d3300b3384b63a529 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 214.1082 C11H12N5+ 1 214.1087 -2.27 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 214.1082 3673814.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA1391213166PH.txt b/UFZ/MSBNK-UFZ-WANA1391213166PH.txt new file mode 100644 index 00000000000..251a5466d23 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA1391213166PH.txt @@ -0,0 +1,115 @@ +ACCESSION: MSBNK-UFZ-WANA1391213166PH +RECORD_TITLE: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx); LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx) +CH$NAME: Meiqx +CH$NAME: 3,8-dimethylimidazo[4,5-f]quinoxalin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H11N5 +CH$EXACT_MASS: 213.101445352 +CH$SMILES: CN1C(N)=NC2=C1C=CC1=NC=C(C)N=C21 +CH$IUPAC: InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15) +CH$LINK: CAS 77500-04-0 +CH$LINK: CHEBI 76604 +CH$LINK: KEGG C19255 +CH$LINK: PUBCHEM CID:62275 +CH$LINK: INCHIKEY DVCCCQNKIYNAKB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56076 +CH$LINK: COMPTOX DTXSID1020801 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.867 min +MS$FOCUSED_ION: BASE_PEAK 136.1122 +MS$FOCUSED_ION: PRECURSOR_M/Z 214.1087 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10408160 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03dj-0970000000-d23fa4ddb2316ee283d5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 82.0523 C4H6N2+ 1 82.0525 -3.02 + 104.0493 C7H6N+ 1 104.0495 -2.1 + 105.0445 C6H5N2+ 1 105.0447 -1.84 + 118.0647 C8H8N+ 1 118.0651 -3.6 + 119.0601 C7H7N2+ 1 119.0604 -2.14 + 129.0449 C8H5N2+ 1 129.0447 1.26 + 131.0477 C7H5N3+ 1 131.0478 -1.06 + 131.0603 C8H7N2+ 1 131.0604 -0.27 + 143.0604 C9H7N2+ 1 143.0604 0.25 + 144.0687 C9H8N2+ 1 144.0682 3.21 + 145.0759 C9H9N2+ 1 145.076 -1.03 + 146.0711 C8H8N3+ 1 146.0713 -1.42 + 156.0555 C9H6N3+ 1 156.0556 -1.11 + 158.0587 C8H6N4+ 1 158.0587 -0.22 + 158.0713 C9H8N3+ 1 158.0713 0.25 + 159.0786 C9H9N3+ 1 159.0791 -3.4 + 160.0867 C9H10N3+ 1 160.0869 -1.38 + 161.082 C8H9N4+ 1 161.0822 -1.26 + 170.0711 C10H8N3+ 1 170.0713 -1 + 171.0662 C9H7N4+ 1 171.0665 -1.95 + 171.0785 C10H9N3+ 1 171.0791 -3.48 + 172.0741 C9H8N4+ 1 172.0743 -1.4 + 172.0867 C10H10N3+ 1 172.0869 -1.16 + 173.0819 C9H9N4+ 1 173.0822 -1.57 + 174.077 C8H8N5+ 1 174.0774 -2.59 + 174.0893 C9H10N4+ 1 174.09 -4.19 + 185.0819 C10H9N4+ 1 185.0822 -1.44 + 187.0976 C10H11N4+ 1 187.0978 -1.34 + 197.082 C11H9N4+ 1 197.0822 -0.99 + 198.0772 C10H8N5+ 1 198.0774 -1.35 + 198.0901 C11H10N4+ 1 198.09 0.41 + 199.085 C10H9N5+ 1 199.0852 -1.41 + 213.1006 C11H11N5+ 1 213.1009 -1.22 + 214.1083 C11H12N5+ 1 214.1087 -1.85 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 82.0523 7489.5 3 + 104.0493 6690.4 3 + 105.0445 3311.6 1 + 118.0647 5123.7 2 + 119.0601 2396.2 1 + 129.0449 4540.5 2 + 131.0477 9587.8 4 + 131.0603 3207.4 1 + 143.0604 4927.8 2 + 144.0687 2591 1 + 145.0759 13586.9 6 + 146.0711 202956.8 92 + 156.0555 45689.7 20 + 158.0587 7363.7 3 + 158.0713 8525 3 + 159.0786 2515.5 1 + 160.0867 47991 21 + 161.082 2418 1 + 170.0711 18104.1 8 + 171.0662 5970.4 2 + 171.0785 3901.6 1 + 172.0741 43108.4 19 + 172.0867 162291.3 74 + 173.0819 422681.5 193 + 174.077 17310.6 7 + 174.0893 2821.5 1 + 185.0819 12620 5 + 187.0976 165376.3 75 + 197.082 110900.8 50 + 198.0772 3499.8 1 + 198.0901 12401 5 + 199.085 1164269.1 532 + 213.1006 11642.2 5 + 214.1083 2184562.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA1391237762PH.txt b/UFZ/MSBNK-UFZ-WANA1391237762PH.txt new file mode 100644 index 00000000000..ee095e6ce57 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA1391237762PH.txt @@ -0,0 +1,135 @@ +ACCESSION: MSBNK-UFZ-WANA1391237762PH +RECORD_TITLE: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx); LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx) +CH$NAME: Meiqx +CH$NAME: 3,8-dimethylimidazo[4,5-f]quinoxalin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H11N5 +CH$EXACT_MASS: 213.101445352 +CH$SMILES: CN1C(N)=NC2=C1C=CC1=NC=C(C)N=C21 +CH$IUPAC: InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15) +CH$LINK: CAS 77500-04-0 +CH$LINK: CHEBI 76604 +CH$LINK: KEGG C19255 +CH$LINK: PUBCHEM CID:62275 +CH$LINK: INCHIKEY DVCCCQNKIYNAKB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56076 +CH$LINK: COMPTOX DTXSID1020801 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.867 min +MS$FOCUSED_ION: BASE_PEAK 136.1122 +MS$FOCUSED_ION: PRECURSOR_M/Z 214.1087 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10408160 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01ot-0920000000-7040f490332f8b36a564 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 82.0523 C4H6N2+ 1 82.0525 -2.74 + 104.0493 C7H6N+ 1 104.0495 -1.44 + 105.0445 C6H5N2+ 1 105.0447 -2.06 + 117.0446 C7H5N2+ 1 117.0447 -1.19 + 118.0649 C8H8N+ 1 118.0651 -1.72 + 119.0602 C7H7N2+ 1 119.0604 -1.43 + 129.0445 C8H5N2+ 1 129.0447 -1.58 + 131.0476 C7H5N3+ 1 131.0478 -1.53 + 131.0601 C8H7N2+ 1 131.0604 -1.78 + 132.0557 C7H6N3+ 1 132.0556 0.22 + 132.0678 C8H8N2+ 1 132.0682 -3.15 + 133.0758 C8H9N2+ 1 133.076 -1.75 + 143.0602 C9H7N2+ 1 143.0604 -1.25 + 144.0556 C8H6N3+ 1 144.0556 -0.38 + 144.0681 C9H8N2+ 1 144.0682 -1.03 + 145.063 C8H7N3+ 1 145.0634 -3.32 + 145.0759 C9H9N2+ 1 145.076 -1.13 + 146.0711 C8H8N3+ 1 146.0713 -1.42 + 156.0554 C9H6N3+ 1 156.0556 -1.4 + 157.0633 C9H7N3+ 1 157.0634 -1.11 + 158.0584 C8H6N4+ 1 158.0587 -1.76 + 158.0712 C9H8N3+ 1 158.0713 -0.43 + 159.0665 C8H7N4+ 1 159.0665 -0.22 + 159.0787 C9H9N3+ 1 159.0791 -2.54 + 160.0867 C9H10N3+ 1 160.0869 -1.48 + 161.0824 C8H9N4+ 1 161.0822 1.68 + 170.0711 C10H8N3+ 1 170.0713 -1 + 171.0664 C9H7N4+ 1 171.0665 -0.88 + 171.0788 C10H9N3+ 1 171.0791 -1.52 + 172.0742 C9H8N4+ 1 172.0743 -1.14 + 172.0867 C10H10N3+ 1 172.0869 -1.33 + 173.0819 C9H9N4+ 1 173.0822 -1.75 + 174.0771 C8H8N5+ 1 174.0774 -1.63 + 185.0818 C10H9N4+ 1 185.0822 -2.02 + 187.0976 C10H11N4+ 1 187.0978 -1.42 + 188.0929 C9H10N5+ 1 188.0931 -0.82 + 195.0657 C11H7N4+ 1 195.0665 -4.38 + 197.082 C11H9N4+ 1 197.0822 -0.84 + 198.0771 C10H8N5+ 1 198.0774 -1.43 + 198.0899 C11H10N4+ 1 198.09 -0.67 + 199.0849 C10H9N5+ 1 199.0852 -1.49 + 212.0923 C11H10N5+ 1 212.0931 -3.61 + 213.1008 C11H11N5+ 1 213.1009 -0.36 + 214.1083 C11H12N5+ 1 214.1087 -1.78 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 82.0523 8709.2 6 + 104.0493 20693.9 14 + 105.0445 17323.6 12 + 117.0446 4169.6 2 + 118.0649 7909.2 5 + 119.0602 11304.8 8 + 129.0445 12514.6 8 + 131.0476 70948.9 50 + 131.0601 7782.3 5 + 132.0557 4697.4 3 + 132.0678 2855.6 2 + 133.0758 4608.1 3 + 143.0602 16171 11 + 144.0556 2617.4 1 + 144.0681 7963.9 5 + 145.063 3648.1 2 + 145.0759 32022.8 22 + 146.0711 280618.8 201 + 156.0554 58677.3 42 + 157.0633 8338 5 + 158.0584 14347.6 10 + 158.0712 13589.7 9 + 159.0665 1725.1 1 + 159.0787 5798.8 4 + 160.0867 74677.1 53 + 161.0824 4768.3 3 + 170.0711 32118.8 23 + 171.0664 20932.8 15 + 171.0788 5214 3 + 172.0742 143740 103 + 172.0867 173835.7 124 + 173.0819 325353.8 233 + 174.0771 27281.2 19 + 185.0818 9995.9 7 + 187.0976 136672.9 98 + 188.0929 3139.2 2 + 195.0657 1787 1 + 197.082 92331.6 66 + 198.0771 14999.6 10 + 198.0899 14784.2 10 + 199.0849 1392600.2 999 + 212.0923 5560.7 3 + 213.1008 17283.3 12 + 214.1083 937939.7 672 +// diff --git a/UFZ/MSBNK-UFZ-WANA139125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA139125AF82PH.txt new file mode 100644 index 00000000000..7e2f9e0f420 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA139125AF82PH.txt @@ -0,0 +1,133 @@ +ACCESSION: MSBNK-UFZ-WANA139125AF82PH +RECORD_TITLE: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx); LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx) +CH$NAME: Meiqx +CH$NAME: 3,8-dimethylimidazo[4,5-f]quinoxalin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H11N5 +CH$EXACT_MASS: 213.101445352 +CH$SMILES: CN1C(N)=NC2=C1C=CC1=NC=C(C)N=C21 +CH$IUPAC: InChI=1S/C11H11N5/c1-6-5-13-7-3-4-8-10(9(7)14-6)15-11(12)16(8)2/h3-5H,1-2H3,(H2,12,15) +CH$LINK: CAS 77500-04-0 +CH$LINK: CHEBI 76604 +CH$LINK: KEGG C19255 +CH$LINK: PUBCHEM CID:62275 +CH$LINK: INCHIKEY DVCCCQNKIYNAKB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56076 +CH$LINK: COMPTOX DTXSID1020801 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.867 min +MS$FOCUSED_ION: BASE_PEAK 136.1122 +MS$FOCUSED_ION: PRECURSOR_M/Z 214.1087 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10408160 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0910000000-22baf2fce28fcf9c7e30 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 82.0524 C4H6N2+ 1 82.0525 -2.37 + 104.0493 C7H6N+ 1 104.0495 -1.44 + 105.0445 C6H5N2+ 1 105.0447 -1.84 + 117.0445 C7H5N2+ 1 117.0447 -1.78 + 118.0649 C8H8N+ 1 118.0651 -2.18 + 119.0602 C7H7N2+ 1 119.0604 -1.69 + 129.0446 C8H5N2+ 1 129.0447 -0.99 + 131.0476 C7H5N3+ 1 131.0478 -1.53 + 131.0603 C8H7N2+ 1 131.0604 -0.85 + 132.0556 C7H6N3+ 1 132.0556 -0.24 + 132.0677 C8H8N2+ 1 132.0682 -3.96 + 133.0758 C8H9N2+ 1 133.076 -1.63 + 143.0602 C9H7N2+ 1 143.0604 -1.35 + 144.0553 C8H6N3+ 1 144.0556 -2.49 + 144.0679 C9H8N2+ 1 144.0682 -1.77 + 145.0633 C8H7N3+ 1 145.0634 -0.9 + 145.0758 C9H9N2+ 1 145.076 -1.45 + 146.0711 C8H8N3+ 1 146.0713 -1.42 + 156.0554 C9H6N3+ 1 156.0556 -1.2 + 157.0632 C9H7N3+ 1 157.0634 -1.88 + 158.0585 C8H6N4+ 1 158.0587 -1.38 + 158.0711 C9H8N3+ 1 158.0713 -1.39 + 159.0661 C8H7N4+ 1 159.0665 -2.81 + 159.0789 C9H9N3+ 1 159.0791 -1.2 + 160.0867 C9H10N3+ 1 160.0869 -1.48 + 161.0823 C8H9N4+ 1 161.0822 0.73 + 170.0712 C10H8N3+ 1 170.0713 -0.73 + 171.0664 C9H7N4+ 1 171.0665 -0.88 + 171.0788 C10H9N3+ 1 171.0791 -1.52 + 172.0741 C9H8N4+ 1 172.0743 -1.23 + 172.0866 C10H10N3+ 1 172.0869 -1.6 + 173.0819 C9H9N4+ 1 173.0822 -1.75 + 174.0771 C8H8N5+ 1 174.0774 -1.89 + 185.0819 C10H9N4+ 1 185.0822 -1.44 + 187.0976 C10H11N4+ 1 187.0978 -1.34 + 195.0661 C11H7N4+ 1 195.0665 -2.27 + 197.082 C11H9N4+ 1 197.0822 -0.84 + 198.0773 C10H8N5+ 1 198.0774 -0.66 + 198.09 C11H10N4+ 1 198.09 0.02 + 199.0849 C10H9N5+ 1 199.0852 -1.49 + 212.0929 C11H10N5+ 1 212.0931 -0.95 + 213.1005 C11H11N5+ 1 213.1009 -1.87 + 214.1084 C11H12N5+ 1 214.1087 -1.71 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 82.0524 7917.2 7 + 104.0493 33842.4 29 + 105.0445 35833.6 31 + 117.0445 10686.7 9 + 118.0649 12316.1 10 + 119.0602 22898.2 20 + 129.0446 19905.7 17 + 131.0476 215120.3 190 + 131.0603 11307.1 10 + 132.0556 4025.6 3 + 132.0677 4676.2 4 + 133.0758 12113.3 10 + 143.0602 30031.9 26 + 144.0553 6059.6 5 + 144.0679 13356.2 11 + 145.0633 14461.7 12 + 145.0758 34906.4 30 + 146.0711 276717 245 + 156.0554 55143.3 48 + 157.0632 15327.8 13 + 158.0585 23302 20 + 158.0711 11103.8 9 + 159.0661 3578.9 3 + 159.0789 6274.9 5 + 160.0867 69877.5 61 + 161.0823 1776 1 + 170.0712 35569 31 + 171.0664 53671.9 47 + 171.0788 10334.9 9 + 172.0741 257162.7 227 + 172.0866 118659.2 105 + 173.0819 170775.1 151 + 174.0771 23463.3 20 + 185.0819 11694.5 10 + 187.0976 70592.2 62 + 195.0661 2583.6 2 + 197.082 55412.6 49 + 198.0773 28302 25 + 198.09 11438.1 10 + 199.0849 1128167.8 999 + 212.0929 7808.6 6 + 213.1005 13944.6 12 + 214.1084 320147.6 283 +// diff --git a/UFZ/MSBNK-UFZ-WANA139301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA139301AD6CPH.txt new file mode 100644 index 00000000000..d48de07ece5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA139301AD6CPH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA139301AD6CPH +RECORD_TITLE: 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP); LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP) +CH$NAME: 2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine +CH$NAME: 1-methyl-6-phenylimidazo[4,5-b]pyridin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H12N4 +CH$EXACT_MASS: 224.106196384 +CH$SMILES: CN1C(N)=NC2=NC=C(C=C12)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16) +CH$LINK: CAS 106105-17-3 +CH$LINK: CHEBI 76290 +CH$LINK: KEGG C16038 +CH$LINK: PUBCHEM CID:1530 +CH$LINK: INCHIKEY UQVKZNNCIHJZLS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1476 +CH$LINK: COMPTOX DTXSID3037628 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.625 min +MS$FOCUSED_ION: BASE_PEAK 225.1135 +MS$FOCUSED_ION: PRECURSOR_M/Z 225.1135 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6498719.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0090000000-e9e9ec212641bb69d3b4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 225.1129 C13H13N4+ 1 225.1135 -2.54 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 225.1129 2737749.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA139303B085PH.txt b/UFZ/MSBNK-UFZ-WANA139303B085PH.txt new file mode 100644 index 00000000000..acfb0c1d6cf --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA139303B085PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA139303B085PH +RECORD_TITLE: 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP); LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP) +CH$NAME: 2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine +CH$NAME: 1-methyl-6-phenylimidazo[4,5-b]pyridin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H12N4 +CH$EXACT_MASS: 224.106196384 +CH$SMILES: CN1C(N)=NC2=NC=C(C=C12)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16) +CH$LINK: CAS 106105-17-3 +CH$LINK: CHEBI 76290 +CH$LINK: KEGG C16038 +CH$LINK: PUBCHEM CID:1530 +CH$LINK: INCHIKEY UQVKZNNCIHJZLS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1476 +CH$LINK: COMPTOX DTXSID3037628 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.625 min +MS$FOCUSED_ION: BASE_PEAK 225.1135 +MS$FOCUSED_ION: PRECURSOR_M/Z 225.1135 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6498719.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0090000000-9a678fde9166756c310f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 225.113 C13H13N4+ 1 225.1135 -2.06 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 225.113 5511522.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA139305070APH.txt b/UFZ/MSBNK-UFZ-WANA139305070APH.txt new file mode 100644 index 00000000000..9a648444dc0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA139305070APH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA139305070APH +RECORD_TITLE: 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP); LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP) +CH$NAME: 2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine +CH$NAME: 1-methyl-6-phenylimidazo[4,5-b]pyridin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H12N4 +CH$EXACT_MASS: 224.106196384 +CH$SMILES: CN1C(N)=NC2=NC=C(C=C12)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C13H12N4/c1-17-11-7-10(9-5-3-2-4-6-9)8-15-12(11)16-13(17)14/h2-8H,1H3,(H2,14,15,16) +CH$LINK: CAS 106105-17-3 +CH$LINK: CHEBI 76290 +CH$LINK: KEGG C16038 +CH$LINK: PUBCHEM CID:1530 +CH$LINK: INCHIKEY UQVKZNNCIHJZLS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1476 +CH$LINK: COMPTOX DTXSID3037628 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.625 min +MS$FOCUSED_ION: BASE_PEAK 225.1135 +MS$FOCUSED_ION: PRECURSOR_M/Z 225.1135 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6498719.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0090000000-e9e9ec212641bb69d3b4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 225.1129 C13H13N4+ 1 225.1135 -2.4 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 225.1129 7049139 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA212401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA212401AD6CPH.txt new file mode 100644 index 00000000000..76b84549caa --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA212401AD6CPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA212401AD6CPH +RECORD_TITLE: Metobromuron; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metobromuron +CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H11BrN2O2 +CH$EXACT_MASS: 258.000389692 +CH$SMILES: CON(C)C(=O)NC1=CC=C(Br)C=C1 +CH$IUPAC: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +CH$LINK: CAS 3060-89-7 +CH$LINK: CHEBI 81964 +CH$LINK: KEGG C18793 +CH$LINK: PUBCHEM CID:18290 +CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 17276 +CH$LINK: COMPTOX DTXSID6042157 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.593 min +MS$FOCUSED_ION: BASE_PEAK 259.0086 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.0077 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11967755 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0090000000-9fadf27ee9ca245809c7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0598 C2H8NO+ 1 62.06 -4.53 + 148.0631 C8H8N2O+ 1 148.0631 -0.06 + 169.9601 C6H5BrN+ 1 169.96 0.55 + 259.0077 C9H12BrN2O2+ 1 259.0077 -0.01 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 62.0598 18382.2 12 + 148.0631 55002.6 38 + 169.9601 27777.3 19 + 259.0077 1431978 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA212403B085PH.txt b/UFZ/MSBNK-UFZ-WANA212403B085PH.txt new file mode 100644 index 00000000000..4bbcea73884 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA212403B085PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA212403B085PH +RECORD_TITLE: Metobromuron; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metobromuron +CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H11BrN2O2 +CH$EXACT_MASS: 258.000389692 +CH$SMILES: CON(C)C(=O)NC1=CC=C(Br)C=C1 +CH$IUPAC: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +CH$LINK: CAS 3060-89-7 +CH$LINK: CHEBI 81964 +CH$LINK: KEGG C18793 +CH$LINK: PUBCHEM CID:18290 +CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 17276 +CH$LINK: COMPTOX DTXSID6042157 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.593 min +MS$FOCUSED_ION: BASE_PEAK 259.0086 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.0077 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11967755 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-1590000000-7da736e9f561653cd7d3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.0441 C2H6NO+ 1 60.0444 -4.95 + 62.0598 C2H8NO+ 1 62.06 -4.47 + 148.0631 C8H8N2O+ 1 148.0631 -0.16 + 169.96 C6H5BrN+ 1 169.96 0.02 + 170.9679 C6H6BrN+ 1 170.9678 0.48 + 197.9546 C7H5BrNO+ 1 197.9549 -1.52 + 226.981 C8H8BrN2O+ 1 226.9815 -1.98 + 227.9897 C8H9BrN2O+ 1 227.9893 2.05 + 259.0076 C9H12BrN2O2+ 1 259.0077 -0.36 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 60.0441 9177.2 29 + 62.0598 31003.4 99 + 148.0631 100992.9 323 + 169.96 70709.5 226 + 170.9679 7344.9 23 + 197.9546 2560.9 8 + 226.981 4532.8 14 + 227.9897 2628 8 + 259.0076 311886.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA212405070APH.txt b/UFZ/MSBNK-UFZ-WANA212405070APH.txt new file mode 100644 index 00000000000..59a5d18df3a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA212405070APH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA212405070APH +RECORD_TITLE: Metobromuron; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metobromuron +CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H11BrN2O2 +CH$EXACT_MASS: 258.000389692 +CH$SMILES: CON(C)C(=O)NC1=CC=C(Br)C=C1 +CH$IUPAC: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +CH$LINK: CAS 3060-89-7 +CH$LINK: CHEBI 81964 +CH$LINK: KEGG C18793 +CH$LINK: PUBCHEM CID:18290 +CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 17276 +CH$LINK: COMPTOX DTXSID6042157 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.593 min +MS$FOCUSED_ION: BASE_PEAK 259.0086 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.0077 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11967755 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05mk-1930000000-b96d35b59ece3c7b4a13 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.0441 C2H6NO+ 1 60.0444 -4.69 + 62.0598 C2H8NO+ 1 62.06 -4.16 + 148.0632 C8H8N2O+ 1 148.0631 0.46 + 169.9601 C6H5BrN+ 1 169.96 0.55 + 170.9678 C6H6BrN+ 1 170.9678 0.21 + 197.955 C7H5BrNO+ 1 197.9549 0.4 + 226.9814 C8H8BrN2O+ 1 226.9815 -0.1 + 227.9897 C8H9BrN2O+ 1 227.9893 1.72 + 259.0078 C9H12BrN2O2+ 1 259.0077 0.34 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 60.0441 20711.9 101 + 62.0598 52062.8 255 + 148.0632 203665 999 + 169.9601 191044.8 937 + 170.9678 31711.2 155 + 197.955 3858.4 18 + 226.9814 13564.1 66 + 227.9897 5990.8 29 + 259.0078 125188.9 614 +// diff --git a/UFZ/MSBNK-UFZ-WANA212411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA212411C9CFPH.txt new file mode 100644 index 00000000000..9a091149c9b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA212411C9CFPH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA212411C9CFPH +RECORD_TITLE: Metobromuron; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metobromuron +CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H11BrN2O2 +CH$EXACT_MASS: 258.000389692 +CH$SMILES: CON(C)C(=O)NC1=CC=C(Br)C=C1 +CH$IUPAC: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +CH$LINK: CAS 3060-89-7 +CH$LINK: CHEBI 81964 +CH$LINK: KEGG C18793 +CH$LINK: PUBCHEM CID:18290 +CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 17276 +CH$LINK: COMPTOX DTXSID6042157 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.620 min +MS$FOCUSED_ION: BASE_PEAK 259.0089 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.0077 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13822932 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014j-0900000000-0b273c9dbfe468773283 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.0441 C2H6NO+ 1 60.0444 -4.57 + 62.0598 C2H8NO+ 1 62.06 -3.57 + 148.0631 C8H8N2O+ 1 148.0631 -0.14 + 169.96 C6H5BrN+ 1 169.96 -0.06 + 170.9678 C6H6BrN+ 1 170.9678 -0.06 + 226.9814 C8H8BrN2O+ 1 226.9815 -0.19 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 60.0441 3557.4 50 + 62.0598 8475.6 121 + 148.0631 48338.5 690 + 169.96 69916.9 999 + 170.9678 14287.5 204 + 226.9814 2702.5 38 +// diff --git a/UFZ/MSBNK-UFZ-WANA212413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA212413D9F1PH.txt new file mode 100644 index 00000000000..9563892f07f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA212413D9F1PH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA212413D9F1PH +RECORD_TITLE: Metobromuron; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metobromuron +CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H11BrN2O2 +CH$EXACT_MASS: 258.000389692 +CH$SMILES: CON(C)C(=O)NC1=CC=C(Br)C=C1 +CH$IUPAC: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +CH$LINK: CAS 3060-89-7 +CH$LINK: CHEBI 81964 +CH$LINK: KEGG C18793 +CH$LINK: PUBCHEM CID:18290 +CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 17276 +CH$LINK: COMPTOX DTXSID6042157 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.620 min +MS$FOCUSED_ION: BASE_PEAK 259.0089 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.0077 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13822932 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014j-1900000000-d8a86bd7f832c16bab12 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.0441 C2H6NO+ 1 60.0444 -4.64 + 62.0598 C2H8NO+ 1 62.06 -3.63 + 91.0416 C6H5N+ 1 91.0417 -0.61 + 119.0602 C7H7N2+ 1 119.0604 -1.05 + 142.9485 C5H4Br+ 1 142.9491 -4.34 + 147.0552 C8H7N2O+ 1 147.0553 -0.77 + 148.0631 C8H8N2O+ 1 148.0631 -0.04 + 169.96 C6H5BrN+ 1 169.96 -0.06 + 170.9678 C6H6BrN+ 1 170.9678 0.03 + 226.9813 C8H8BrN2O+ 1 226.9815 -0.73 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 60.0441 9182.1 46 + 62.0598 18222.5 91 + 91.0416 18820.6 94 + 119.0602 9056.6 45 + 142.9485 3438.1 17 + 147.0552 7199.8 36 + 148.0631 100781.4 507 + 169.96 198569.5 999 + 170.9678 61977.6 311 + 226.9813 12768.2 64 +// diff --git a/UFZ/MSBNK-UFZ-WANA2124155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2124155BE0PH.txt new file mode 100644 index 00000000000..b723cef7fcf --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2124155BE0PH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA2124155BE0PH +RECORD_TITLE: Metobromuron; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metobromuron +CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H11BrN2O2 +CH$EXACT_MASS: 258.000389692 +CH$SMILES: CON(C)C(=O)NC1=CC=C(Br)C=C1 +CH$IUPAC: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +CH$LINK: CAS 3060-89-7 +CH$LINK: CHEBI 81964 +CH$LINK: KEGG C18793 +CH$LINK: PUBCHEM CID:18290 +CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 17276 +CH$LINK: COMPTOX DTXSID6042157 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.620 min +MS$FOCUSED_ION: BASE_PEAK 259.0089 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.0077 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13822932 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-1900000000-64c0a5189fe2ac89fec4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.0442 C2H6NO+ 1 60.0444 -3.87 + 62.0599 C2H8NO+ 1 62.06 -3.02 + 91.0417 C6H5N+ 1 91.0417 0.23 + 119.0604 C7H7N2+ 1 119.0604 0.17 + 142.9492 C5H4Br+ 1 142.9491 0.58 + 147.0553 C8H7N2O+ 1 147.0553 0.17 + 148.0632 C8H8N2O+ 1 148.0631 0.47 + 169.9601 C6H5BrN+ 1 169.96 0.47 + 170.9679 C6H6BrN+ 1 170.9678 0.3 + 226.9812 C8H8BrN2O+ 1 226.9815 -1.13 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 60.0442 15586 44 + 62.0599 22352 63 + 91.0417 102868.7 292 + 119.0604 38621.5 109 + 142.9492 22679.3 64 + 147.0553 32738 93 + 148.0632 128957.7 366 + 169.9601 351450.6 999 + 170.9679 149782.9 425 + 226.9812 19193.1 54 +// diff --git a/UFZ/MSBNK-UFZ-WANA2124213166PH.txt b/UFZ/MSBNK-UFZ-WANA2124213166PH.txt new file mode 100644 index 00000000000..210abff5642 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2124213166PH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA2124213166PH +RECORD_TITLE: Metobromuron; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metobromuron +CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H11BrN2O2 +CH$EXACT_MASS: 258.000389692 +CH$SMILES: CON(C)C(=O)NC1=CC=C(Br)C=C1 +CH$IUPAC: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +CH$LINK: CAS 3060-89-7 +CH$LINK: CHEBI 81964 +CH$LINK: KEGG C18793 +CH$LINK: PUBCHEM CID:18290 +CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 17276 +CH$LINK: COMPTOX DTXSID6042157 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.677 min +MS$FOCUSED_ION: BASE_PEAK 259.0087 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.0077 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9454360 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014l-3900000000-98bd5025e21cb04a0611 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.0441 C2H6NO+ 1 60.0444 -4.09 + 62.0599 C2H8NO+ 1 62.06 -1.89 + 90.034 C6H4N+ 1 90.0338 1.5 + 91.0417 C6H5N+ 1 91.0417 0.13 + 92.0495 C6H6N+ 1 92.0495 0.78 + 119.0603 C7H7N2+ 1 119.0604 -0.22 + 131.0598 C8H7N2+ 1 131.0604 -4.46 + 142.9491 C5H4Br+ 1 142.9491 0.27 + 147.0554 C8H7N2O+ 1 147.0553 0.5 + 148.0632 C8H8N2O+ 1 148.0631 0.39 + 169.9601 C6H5BrN+ 1 169.96 0.64 + 170.9679 C6H6BrN+ 1 170.9678 0.46 + 226.9817 C8H8BrN2O+ 1 226.9815 1.07 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 60.0441 5833.4 49 + 62.0599 5429.1 46 + 90.034 3459 29 + 91.0417 78820.3 668 + 92.0495 7274.8 61 + 119.0603 28167.5 238 + 131.0598 1397.3 11 + 142.9491 21380.6 181 + 147.0554 15725 133 + 148.0632 28458.1 241 + 169.9601 117840.6 999 + 170.9679 72806.4 617 + 226.9817 7367.2 62 +// diff --git a/UFZ/MSBNK-UFZ-WANA2124237762PH.txt b/UFZ/MSBNK-UFZ-WANA2124237762PH.txt new file mode 100644 index 00000000000..15d201affe1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2124237762PH.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-UFZ-WANA2124237762PH +RECORD_TITLE: Metobromuron; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metobromuron +CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H11BrN2O2 +CH$EXACT_MASS: 258.000389692 +CH$SMILES: CON(C)C(=O)NC1=CC=C(Br)C=C1 +CH$IUPAC: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +CH$LINK: CAS 3060-89-7 +CH$LINK: CHEBI 81964 +CH$LINK: KEGG C18793 +CH$LINK: PUBCHEM CID:18290 +CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 17276 +CH$LINK: COMPTOX DTXSID6042157 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.677 min +MS$FOCUSED_ION: BASE_PEAK 259.0087 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.0077 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9454360 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kf-4900000000-26fcc96b2a004ee68743 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.0443 C2H6NO+ 1 60.0444 -1.17 + 61.0522 C2H7NO+ 1 61.0522 0.31 + 62.0599 C2H8NO+ 1 62.06 -1.76 + 65.0385 C5H5+ 1 65.0386 -1.85 + 90.0342 C6H4N+ 1 90.0338 3.61 + 91.0418 C6H5N+ 1 91.0417 1.56 + 92.0496 C6H6N+ 1 92.0495 1.61 + 93.0576 C6H7N+ 1 93.0573 3.39 + 110.0602 C6H8NO+ 1 110.06 1.82 + 119.0606 C7H7N2+ 1 119.0604 1.64 + 120.0683 C7H8N2+ 1 120.0682 0.99 + 131.0605 C8H7N2+ 1 131.0604 0.9 + 142.9494 C5H4Br+ 1 142.9491 1.88 + 147.0555 C8H7N2O+ 1 147.0553 1.74 + 148.0634 C8H8N2O+ 1 148.0631 2.04 + 169.9603 C6H5BrN+ 1 169.96 1.9 + 170.9681 C6H6BrN+ 1 170.9678 1.89 + 183.9763 C7H7BrN+ 1 183.9756 3.85 + 226.9817 C8H8BrN2O+ 1 226.9815 1.07 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 60.0443 6629.9 45 + 61.0522 1233.3 8 + 62.0599 4631.4 31 + 65.0385 3126.5 21 + 90.0342 3718.8 25 + 91.0418 146133.7 999 + 92.0496 22365.2 152 + 93.0576 1681 11 + 110.0602 1959.1 13 + 119.0606 50625.2 346 + 120.0683 1206.6 8 + 131.0605 2078 14 + 142.9494 44299.2 302 + 147.0555 23101 157 + 148.0634 25738.2 175 + 169.9603 115032.6 786 + 170.9681 104204.9 712 + 183.9763 2388.1 16 + 226.9817 7403.3 50 +// diff --git a/UFZ/MSBNK-UFZ-WANA212425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA212425AF82PH.txt new file mode 100644 index 00000000000..002f411b77a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA212425AF82PH.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-UFZ-WANA212425AF82PH +RECORD_TITLE: Metobromuron; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metobromuron +CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H11BrN2O2 +CH$EXACT_MASS: 258.000389692 +CH$SMILES: CON(C)C(=O)NC1=CC=C(Br)C=C1 +CH$IUPAC: InChI=1S/C9H11BrN2O2/c1-12(14-2)9(13)11-8-5-3-7(10)4-6-8/h3-6H,1-2H3,(H,11,13) +CH$LINK: CAS 3060-89-7 +CH$LINK: CHEBI 81964 +CH$LINK: KEGG C18793 +CH$LINK: PUBCHEM CID:18290 +CH$LINK: INCHIKEY WLFDQEVORAMCIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 17276 +CH$LINK: COMPTOX DTXSID6042157 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.677 min +MS$FOCUSED_ION: BASE_PEAK 259.0087 +MS$FOCUSED_ION: PRECURSOR_M/Z 259.0077 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9454360 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kf-6900000000-c28439e504f540751453 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.0444 C2H6NO+ 1 60.0444 0.99 + 61.0523 C2H7NO+ 1 61.0522 1.5 + 62.0601 C2H8NO+ 1 62.06 0.26 + 65.0387 C5H5+ 1 65.0386 1.2 + 90.0341 C6H4N+ 1 90.0338 3.45 + 91.042 C6H5N+ 1 91.0417 3.74 + 92.0498 C6H6N+ 1 92.0495 3.44 + 93.0575 C6H7N+ 1 93.0573 2.41 + 110.0605 C6H8NO+ 1 110.06 4.59 + 119.0608 C7H7N2+ 1 119.0604 3.56 + 120.0685 C7H8N2+ 1 120.0682 2.77 + 131.0608 C8H7N2+ 1 131.0604 3.57 + 142.9496 C5H4Br+ 1 142.9491 3.69 + 147.0558 C8H7N2O+ 1 147.0553 3.72 + 148.0637 C8H8N2O+ 1 148.0631 3.69 + 169.9607 C6H5BrN+ 1 169.96 3.96 + 170.9684 C6H6BrN+ 1 170.9678 3.68 + 183.9764 C7H7BrN+ 1 183.9756 4.1 + 226.9822 C8H8BrN2O+ 1 226.9815 3.22 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 60.0444 7479.9 30 + 61.0523 1191.9 4 + 62.0601 3774.1 15 + 65.0387 17243.7 71 + 90.0341 6927 28 + 91.042 242375.1 999 + 92.0498 52829.1 217 + 93.0575 3346.9 13 + 110.0605 5145.8 21 + 119.0608 81966.5 337 + 120.0685 1948 8 + 131.0608 2944.7 12 + 142.9496 83794.3 345 + 147.0558 27321.2 112 + 148.0637 19074 78 + 169.9607 107922.1 444 + 170.9684 123573.1 509 + 183.9764 2452 10 + 226.9822 6948.4 28 +// diff --git a/UFZ/MSBNK-UFZ-WANA212601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA212601AD6CPH.txt new file mode 100644 index 00000000000..d321bc81c5c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA212601AD6CPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA212601AD6CPH +RECORD_TITLE: Fenofibrate; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenofibrate +CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21ClO4 +CH$EXACT_MASS: 360.112836832 +CH$SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 +CH$LINK: CAS 49562-28-9 +CH$LINK: CHEBI 5001 +CH$LINK: KEGG C07586 +CH$LINK: PUBCHEM CID:3339 +CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3222 +CH$LINK: COMPTOX DTXSID2029874 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.505 min +MS$FOCUSED_ION: BASE_PEAK 361.121 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.1201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3433492 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0009000000-b8265e48e928e875c34e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 233.0362 C13H10ClO2+ 1 233.0364 -0.85 + 273.0675 C16H14ClO2+ 1 273.0677 -0.8 + 361.1196 C20H22ClO4+ 1 361.1201 -1.36 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 233.0362 41323 65 + 273.0675 2568.1 4 + 361.1196 633963.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA212603B085PH.txt b/UFZ/MSBNK-UFZ-WANA212603B085PH.txt new file mode 100644 index 00000000000..2f066a3f7b6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA212603B085PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA212603B085PH +RECORD_TITLE: Fenofibrate; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenofibrate +CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21ClO4 +CH$EXACT_MASS: 360.112836832 +CH$SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 +CH$LINK: CAS 49562-28-9 +CH$LINK: CHEBI 5001 +CH$LINK: KEGG C07586 +CH$LINK: PUBCHEM CID:3339 +CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3222 +CH$LINK: COMPTOX DTXSID2029874 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.505 min +MS$FOCUSED_ION: BASE_PEAK 361.121 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.1201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3433492 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0093000000-a204c3e464da1c5ee614 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 87.0441 C4H7O2+ 1 87.0441 0.35 + 121.0281 C7H5O2+ 1 121.0284 -2.67 + 138.9945 C7H4ClO+ 1 138.9945 -0.36 + 233.0363 C13H10ClO2+ 1 233.0364 -0.26 + 273.067 C16H14ClO2+ 1 273.0677 -2.36 + 319.073 C17H16ClO4+ 1 319.0732 -0.37 + 361.1198 C20H22ClO4+ 1 361.1201 -0.76 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 87.0441 13099.8 5 + 121.0281 13678.6 5 + 138.9945 42215.2 16 + 233.0363 2587670.2 999 + 273.067 27238.9 10 + 319.073 19623.6 7 + 361.1198 973794.9 375 +// diff --git a/UFZ/MSBNK-UFZ-WANA212605070APH.txt b/UFZ/MSBNK-UFZ-WANA212605070APH.txt new file mode 100644 index 00000000000..578f2958181 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA212605070APH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA212605070APH +RECORD_TITLE: Fenofibrate; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenofibrate +CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21ClO4 +CH$EXACT_MASS: 360.112836832 +CH$SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 +CH$LINK: CAS 49562-28-9 +CH$LINK: CHEBI 5001 +CH$LINK: KEGG C07586 +CH$LINK: PUBCHEM CID:3339 +CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3222 +CH$LINK: COMPTOX DTXSID2029874 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.505 min +MS$FOCUSED_ION: BASE_PEAK 361.121 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.1201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3433492 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0190000000-7ba639272ee5c5e3872d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 87.044 C4H7O2+ 1 87.0441 -0.87 + 121.0284 C7H5O2+ 1 121.0284 0.3 + 138.9946 C7H4ClO+ 1 138.9945 0.41 + 233.0365 C13H10ClO2+ 1 233.0364 0.33 + 273.0674 C16H14ClO2+ 1 273.0677 -1.02 + 319.0732 C17H16ClO4+ 1 319.0732 0.21 + 361.1202 C20H22ClO4+ 1 361.1201 0.33 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 87.044 33200.6 5 + 121.0284 283560.7 46 + 138.9946 727258.6 119 + 233.0365 6102138.5 999 + 273.0674 14090.6 2 + 319.0732 6561.3 1 + 361.1202 108024.2 17 +// diff --git a/UFZ/MSBNK-UFZ-WANA212611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA212611C9CFPH.txt new file mode 100644 index 00000000000..5b1085f84cb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA212611C9CFPH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA212611C9CFPH +RECORD_TITLE: Fenofibrate; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenofibrate +CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21ClO4 +CH$EXACT_MASS: 360.112836832 +CH$SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 +CH$LINK: CAS 49562-28-9 +CH$LINK: CHEBI 5001 +CH$LINK: KEGG C07586 +CH$LINK: PUBCHEM CID:3339 +CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3222 +CH$LINK: COMPTOX DTXSID2029874 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.538 min +MS$FOCUSED_ION: BASE_PEAK 361.121 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.1201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11900147 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001r-0890000000-218a40dc5c991a3e0742 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0489 C3H7O+ 1 59.0491 -4.41 + 87.044 C4H7O2+ 1 87.0441 -0.78 + 121.0284 C7H5O2+ 1 121.0284 -0.37 + 138.9945 C7H4ClO+ 1 138.9945 -0.45 + 233.0363 C13H10ClO2+ 1 233.0364 -0.15 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 59.0489 8690.2 3 + 87.044 17603.8 7 + 121.0284 692974.2 291 + 138.9945 1625307.6 682 + 233.0363 2377358 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA212613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA212613D9F1PH.txt new file mode 100644 index 00000000000..a8e526e31ae --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA212613D9F1PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA212613D9F1PH +RECORD_TITLE: Fenofibrate; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenofibrate +CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21ClO4 +CH$EXACT_MASS: 360.112836832 +CH$SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 +CH$LINK: CAS 49562-28-9 +CH$LINK: CHEBI 5001 +CH$LINK: KEGG C07586 +CH$LINK: PUBCHEM CID:3339 +CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3222 +CH$LINK: COMPTOX DTXSID2029874 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.538 min +MS$FOCUSED_ION: BASE_PEAK 361.121 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.1201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11900147 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0920000000-34e14d91e28acb53c2b6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.049 C3H7O+ 1 59.0491 -3.11 + 87.0441 C4H7O2+ 1 87.0441 0.36 + 121.0284 C7H5O2+ 1 121.0284 0.32 + 138.9945 C7H4ClO+ 1 138.9945 0.21 + 233.0365 C13H10ClO2+ 1 233.0364 0.57 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 59.049 22979.6 5 + 87.0441 24840.1 5 + 121.0284 1986615.5 473 + 138.9945 4194423.5 999 + 233.0365 1394843 332 +// diff --git a/UFZ/MSBNK-UFZ-WANA2126155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2126155BE0PH.txt new file mode 100644 index 00000000000..7456701d6c5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2126155BE0PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA2126155BE0PH +RECORD_TITLE: Fenofibrate; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenofibrate +CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21ClO4 +CH$EXACT_MASS: 360.112836832 +CH$SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 +CH$LINK: CAS 49562-28-9 +CH$LINK: CHEBI 5001 +CH$LINK: KEGG C07586 +CH$LINK: PUBCHEM CID:3339 +CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3222 +CH$LINK: COMPTOX DTXSID2029874 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.538 min +MS$FOCUSED_ION: BASE_PEAK 361.121 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.1201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11900147 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0079-0900000000-4399f268148e586e29bb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0489 C3H7O+ 1 59.0491 -3.5 + 87.0441 C4H7O2+ 1 87.0441 0.01 + 110.9993 C6H4Cl+ 1 110.9996 -2.51 + 121.0284 C7H5O2+ 1 121.0284 0.26 + 138.9945 C7H4ClO+ 1 138.9945 0.21 + 233.0365 C13H10ClO2+ 1 233.0364 0.38 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 59.0489 29937.3 7 + 87.0441 22618.5 5 + 110.9993 10724.8 2 + 121.0284 2042284.8 510 + 138.9945 3998738.8 999 + 233.0365 257624.1 64 +// diff --git a/UFZ/MSBNK-UFZ-WANA2126213166PH.txt b/UFZ/MSBNK-UFZ-WANA2126213166PH.txt new file mode 100644 index 00000000000..39b80f9c11f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2126213166PH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA2126213166PH +RECORD_TITLE: Fenofibrate; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenofibrate +CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21ClO4 +CH$EXACT_MASS: 360.112836832 +CH$SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 +CH$LINK: CAS 49562-28-9 +CH$LINK: CHEBI 5001 +CH$LINK: KEGG C07586 +CH$LINK: PUBCHEM CID:3339 +CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3222 +CH$LINK: COMPTOX DTXSID2029874 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.543 min +MS$FOCUSED_ION: BASE_PEAK 361.1208 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.1201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 23155870 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0079-0900000000-8610b9a88899b27ba54a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0489 C3H7O+ 1 59.0491 -3.79 + 65.0384 C5H5+ 1 65.0386 -2.68 + 87.044 C4H7O2+ 1 87.0441 -0.86 + 93.0334 C6H5O+ 1 93.0335 -0.56 + 110.9996 C6H4Cl+ 1 110.9996 -0.04 + 111.0442 C6H7O2+ 1 111.0441 0.9 + 121.0284 C7H5O2+ 1 121.0284 -0.06 + 129.0102 C6H6ClO+ 1 129.0102 0.04 + 138.9945 C7H4ClO+ 1 138.9945 0.02 + 233.0365 C13H10ClO2+ 1 233.0364 0.48 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 59.0489 35918.5 8 + 65.0384 15043.1 3 + 87.044 19308.8 4 + 93.0334 40193.2 9 + 110.9996 42094.9 10 + 111.0442 15499.7 3 + 121.0284 2205770 548 + 129.0102 31173.7 7 + 138.9945 4018535.8 999 + 233.0365 46124.9 11 +// diff --git a/UFZ/MSBNK-UFZ-WANA2126237762PH.txt b/UFZ/MSBNK-UFZ-WANA2126237762PH.txt new file mode 100644 index 00000000000..3f887f5ec25 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2126237762PH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA2126237762PH +RECORD_TITLE: Fenofibrate; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenofibrate +CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21ClO4 +CH$EXACT_MASS: 360.112836832 +CH$SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 +CH$LINK: CAS 49562-28-9 +CH$LINK: CHEBI 5001 +CH$LINK: KEGG C07586 +CH$LINK: PUBCHEM CID:3339 +CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3222 +CH$LINK: COMPTOX DTXSID2029874 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.543 min +MS$FOCUSED_ION: BASE_PEAK 361.1208 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.1201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 23155870 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0079-0900000000-642b638fc922d420d070 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0489 C3H7O+ 1 59.0491 -4.75 + 65.0384 C5H5+ 1 65.0386 -3.38 + 75.0226 C6H3+ 1 75.0229 -4.24 + 87.044 C4H7O2+ 1 87.0441 -1.21 + 93.0334 C6H5O+ 1 93.0335 -1.05 + 110.9996 C6H4Cl+ 1 110.9996 -0.45 + 111.044 C6H7O2+ 1 111.0441 -0.89 + 121.0284 C7H5O2+ 1 121.0284 -0.43 + 129.0101 C6H6ClO+ 1 129.0102 -0.32 + 138.9945 C7H4ClO+ 1 138.9945 -0.2 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 59.0489 55425.7 12 + 65.0384 93161 21 + 75.0226 7977.4 1 + 87.044 17123.6 3 + 93.0334 137140.9 31 + 110.9996 157731 35 + 111.044 39701.1 9 + 121.0284 2512397.2 571 + 129.0101 84499 19 + 138.9945 4392626 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA212625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA212625AF82PH.txt new file mode 100644 index 00000000000..87b98cbdbd2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA212625AF82PH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA212625AF82PH +RECORD_TITLE: Fenofibrate; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenofibrate +CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H21ClO4 +CH$EXACT_MASS: 360.112836832 +CH$SMILES: CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C1=CC=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C20H21ClO4/c1-13(2)24-19(23)20(3,4)25-17-11-7-15(8-12-17)18(22)14-5-9-16(21)10-6-14/h5-13H,1-4H3 +CH$LINK: CAS 49562-28-9 +CH$LINK: CHEBI 5001 +CH$LINK: KEGG C07586 +CH$LINK: PUBCHEM CID:3339 +CH$LINK: INCHIKEY YMTINGFKWWXKFG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3222 +CH$LINK: COMPTOX DTXSID2029874 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.543 min +MS$FOCUSED_ION: BASE_PEAK 361.1208 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.1201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 23155870 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0079-0900000000-aea5ace20e6aef5fd5f4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0489 C3H7O+ 1 59.0491 -4.63 + 65.0384 C5H5+ 1 65.0386 -3.38 + 75.0228 C6H3+ 1 75.0229 -1.9 + 87.0442 C4H7O2+ 1 87.0441 1.42 + 93.0334 C6H5O+ 1 93.0335 -1.05 + 110.9995 C6H4Cl+ 1 110.9996 -0.66 + 111.044 C6H7O2+ 1 111.0441 -0.82 + 121.0283 C7H5O2+ 1 121.0284 -0.62 + 129.0101 C6H6ClO+ 1 129.0102 -0.67 + 138.9945 C7H4ClO+ 1 138.9945 0.02 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 59.0489 57921.9 24 + 65.0384 186121.7 79 + 75.0228 30485.3 12 + 87.0442 7985.8 3 + 93.0334 187664.6 79 + 110.9995 245534.8 104 + 111.044 66072.5 28 + 121.0283 1463338 623 + 129.0101 120586.4 51 + 138.9945 2345852.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA212701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA212701AD6CPH.txt new file mode 100644 index 00000000000..3b322469890 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA212701AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA212701AD6CPH +RECORD_TITLE: Metconazole; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metconazole +CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H22ClN3O +CH$EXACT_MASS: 319.145140004 +CH$SMILES: CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 +CH$LINK: CAS 125116-23-6 +CH$LINK: CHEBI 81773 +CH$LINK: KEGG C18476 +CH$LINK: PUBCHEM CID:86210 +CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77764 +CH$LINK: COMPTOX DTXSID4034497 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.533 min +MS$FOCUSED_ION: BASE_PEAK 320.1531 +MS$FOCUSED_ION: PRECURSOR_M/Z 320.1524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15278381 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0009000000-73f752e2dbe92c3e70e5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 320.1521 C17H23ClN3O+ 1 320.1524 -0.94 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 320.1521 841110.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA212703B085PH.txt b/UFZ/MSBNK-UFZ-WANA212703B085PH.txt new file mode 100644 index 00000000000..a66a972c5c5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA212703B085PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA212703B085PH +RECORD_TITLE: Metconazole; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metconazole +CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H22ClN3O +CH$EXACT_MASS: 319.145140004 +CH$SMILES: CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 +CH$LINK: CAS 125116-23-6 +CH$LINK: CHEBI 81773 +CH$LINK: KEGG C18476 +CH$LINK: PUBCHEM CID:86210 +CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77764 +CH$LINK: COMPTOX DTXSID4034497 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.533 min +MS$FOCUSED_ION: BASE_PEAK 320.1531 +MS$FOCUSED_ION: PRECURSOR_M/Z 320.1524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15278381 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0009000000-cca255da4a0ac04614ec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0397 C2H4N3+ 1 70.04 -3.81 + 320.1521 C17H23ClN3O+ 1 320.1524 -1.03 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 70.0397 38075.6 70 + 320.1521 539676.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA212705070APH.txt b/UFZ/MSBNK-UFZ-WANA212705070APH.txt new file mode 100644 index 00000000000..5466601a3d1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA212705070APH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA212705070APH +RECORD_TITLE: Metconazole; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metconazole +CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H22ClN3O +CH$EXACT_MASS: 319.145140004 +CH$SMILES: CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 +CH$LINK: CAS 125116-23-6 +CH$LINK: CHEBI 81773 +CH$LINK: KEGG C18476 +CH$LINK: PUBCHEM CID:86210 +CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77764 +CH$LINK: COMPTOX DTXSID4034497 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.533 min +MS$FOCUSED_ION: BASE_PEAK 320.1531 +MS$FOCUSED_ION: PRECURSOR_M/Z 320.1524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15278381 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-8009000000-2cbeaaa7546589303ea2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0399 C2H4N3+ 1 70.04 -1.3 + 125.0153 C7H6Cl+ 1 125.0153 0.51 + 177.0469 C11H10Cl+ 1 177.0466 2.19 + 233.1094 C15H18Cl+ 1 233.1092 1.24 + 320.1526 C17H23ClN3O+ 1 320.1524 0.49 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 70.0399 273738 915 + 125.0153 3743.4 12 + 177.0469 2265.1 7 + 233.1094 7439 24 + 320.1526 298590.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA212711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA212711C9CFPH.txt new file mode 100644 index 00000000000..1a7209af585 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA212711C9CFPH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA212711C9CFPH +RECORD_TITLE: Metconazole; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metconazole +CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H22ClN3O +CH$EXACT_MASS: 319.145140004 +CH$SMILES: CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 +CH$LINK: CAS 125116-23-6 +CH$LINK: CHEBI 81773 +CH$LINK: KEGG C18476 +CH$LINK: PUBCHEM CID:86210 +CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77764 +CH$LINK: COMPTOX DTXSID4034497 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.412 min +MS$FOCUSED_ION: BASE_PEAK 320.1534 +MS$FOCUSED_ION: PRECURSOR_M/Z 320.1524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20203934 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9001000000-15d05e8b30a71d5da525 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0398 C2H4N3+ 1 70.04 -2.95 + 81.0698 C6H9+ 1 81.0699 -1.12 + 95.0854 C7H11+ 1 95.0855 -0.98 + 107.0854 C8H11+ 1 107.0855 -1.5 + 109.1014 C8H13+ 1 109.1012 1.67 + 125.0151 C7H6Cl+ 1 125.0153 -1.03 + 139.031 C8H8Cl+ 1 139.0309 0.59 + 151.0306 C9H8Cl+ 1 151.0309 -2.13 + 163.0308 C10H8Cl+ 1 163.0309 -0.57 + 177.0465 C11H10Cl+ 1 177.0466 -0.4 + 191.0618 C12H12Cl+ 1 191.0622 -2 + 233.109 C15H18Cl+ 1 233.1092 -0.55 + 320.1521 C17H23ClN3O+ 1 320.1524 -0.96 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 70.0398 8443999 999 + 81.0698 16631.6 1 + 95.0854 96220 11 + 107.0854 29071.4 3 + 109.1014 15139.9 1 + 125.0151 419513.2 49 + 139.031 55179.9 6 + 151.0306 26526.6 3 + 163.0308 46555.5 5 + 177.0465 180527.4 21 + 191.0618 48782.1 5 + 233.109 170256.4 20 + 320.1521 1348915 159 +// diff --git a/UFZ/MSBNK-UFZ-WANA212713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA212713D9F1PH.txt new file mode 100644 index 00000000000..282827f1c4c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA212713D9F1PH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA212713D9F1PH +RECORD_TITLE: Metconazole; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metconazole +CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H22ClN3O +CH$EXACT_MASS: 319.145140004 +CH$SMILES: CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 +CH$LINK: CAS 125116-23-6 +CH$LINK: CHEBI 81773 +CH$LINK: KEGG C18476 +CH$LINK: PUBCHEM CID:86210 +CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77764 +CH$LINK: COMPTOX DTXSID4034497 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.412 min +MS$FOCUSED_ION: BASE_PEAK 320.1534 +MS$FOCUSED_ION: PRECURSOR_M/Z 320.1524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20203934 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9100000000-91923dcc66b5770aaaaf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0491 C3H7O+ 1 59.0491 -0.27 + 69.0696 C5H9+ 1 69.0699 -3.5 + 70.0398 C2H4N3+ 1 70.04 -2.3 + 81.0698 C6H9+ 1 81.0699 -0.83 + 95.0855 C7H11+ 1 95.0855 0.22 + 107.0856 C8H11+ 1 107.0855 0.57 + 109.1011 C8H13+ 1 109.1012 -0.57 + 125.0152 C7H6Cl+ 1 125.0153 -0.11 + 139.0308 C8H8Cl+ 1 139.0309 -0.73 + 151.0309 C9H8Cl+ 1 151.0309 0.29 + 163.031 C10H8Cl+ 1 163.0309 0.65 + 177.0465 C11H10Cl+ 1 177.0466 -0.4 + 191.062 C12H12Cl+ 1 191.0622 -1.04 + 233.1089 C15H18Cl+ 1 233.1092 -0.94 + 320.1526 C17H23ClN3O+ 1 320.1524 0.56 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 59.0491 28231.7 1 + 69.0696 45684.9 2 + 70.0398 15511971 999 + 81.0698 50654.1 3 + 95.0855 325925.3 20 + 107.0856 98252.9 6 + 109.1011 32813.2 2 + 125.0152 1832458.8 118 + 139.0308 127082 8 + 151.0309 71247 4 + 163.031 107156.7 6 + 177.0465 329892.6 21 + 191.062 113709.3 7 + 233.1089 135376 8 + 320.1526 232490.8 14 +// diff --git a/UFZ/MSBNK-UFZ-WANA2127155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2127155BE0PH.txt new file mode 100644 index 00000000000..c7e24758816 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2127155BE0PH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA2127155BE0PH +RECORD_TITLE: Metconazole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metconazole +CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H22ClN3O +CH$EXACT_MASS: 319.145140004 +CH$SMILES: CC1(C)CCC(CC2=CC=C(Cl)C=C2)C1(O)CN1C=NC=N1 +CH$IUPAC: InChI=1S/C17H22ClN3O/c1-16(2)8-7-14(9-13-3-5-15(18)6-4-13)17(16,22)10-21-12-19-11-20-21/h3-6,11-12,14,22H,7-10H2,1-2H3 +CH$LINK: CAS 125116-23-6 +CH$LINK: CHEBI 81773 +CH$LINK: KEGG C18476 +CH$LINK: PUBCHEM CID:86210 +CH$LINK: INCHIKEY XWPZUHJBOLQNMN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77764 +CH$LINK: COMPTOX DTXSID4034497 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.412 min +MS$FOCUSED_ION: BASE_PEAK 320.1534 +MS$FOCUSED_ION: PRECURSOR_M/Z 320.1524 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20203934 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9200000000-a5e2bba02cbab3fbf769 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.049 C3H7O+ 1 59.0491 -3.05 + 69.0698 C5H9+ 1 69.0699 -1.29 + 70.0398 C2H4N3+ 1 70.04 -2.84 + 81.0697 C6H9+ 1 81.0699 -1.68 + 95.0855 C7H11+ 1 95.0855 -0.58 + 107.0855 C8H11+ 1 107.0855 -0.22 + 109.1011 C8H13+ 1 109.1012 -0.43 + 125.0151 C7H6Cl+ 1 125.0153 -0.91 + 139.0308 C8H8Cl+ 1 139.0309 -0.4 + 151.0309 C9H8Cl+ 1 151.0309 0.19 + 163.0312 C10H8Cl+ 1 163.0309 1.77 + 177.0464 C11H10Cl+ 1 177.0466 -1.09 + 191.0621 C12H12Cl+ 1 191.0622 -0.72 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 59.049 66150.3 4 + 69.0698 89097.3 5 + 70.0398 16468038 999 + 81.0697 56604.5 3 + 95.0855 334906.3 20 + 107.0855 93604.3 5 + 109.1011 46340.3 2 + 125.0151 3111697.2 188 + 139.0308 196275.5 11 + 151.0309 168543.3 10 + 163.0312 141781.1 8 + 177.0464 339926.8 20 + 191.0621 103033.5 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA214801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA214801AD6CPH.txt new file mode 100644 index 00000000000..9c8809ec3c1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA214801AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA214801AD6CPH +RECORD_TITLE: Celecoxib; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Celecoxib +CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H14F3N3O2S +CH$EXACT_MASS: 381.075882348 +CH$SMILES: CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F +CH$IUPAC: InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) +CH$LINK: CAS 184007-95-2 +CH$LINK: CHEBI 41423 +CH$LINK: KEGG D00567 +CH$LINK: PUBCHEM CID:2662 +CH$LINK: INCHIKEY RZEKVGVHFLEQIL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2562 +CH$LINK: COMPTOX DTXSID0022777 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.035 min +MS$FOCUSED_ION: BASE_PEAK 552.1923 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.0832 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1919788 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0009000000-14d70c946a7fcba33be8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 382.0838 C17H15F3N3O2S+ 1 382.0832 1.77 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 382.0838 102032.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA214803B085PH.txt b/UFZ/MSBNK-UFZ-WANA214803B085PH.txt new file mode 100644 index 00000000000..ab4a20ca126 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA214803B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA214803B085PH +RECORD_TITLE: Celecoxib; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Celecoxib +CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H14F3N3O2S +CH$EXACT_MASS: 381.075882348 +CH$SMILES: CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F +CH$IUPAC: InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) +CH$LINK: CAS 184007-95-2 +CH$LINK: CHEBI 41423 +CH$LINK: KEGG D00567 +CH$LINK: PUBCHEM CID:2662 +CH$LINK: INCHIKEY RZEKVGVHFLEQIL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2562 +CH$LINK: COMPTOX DTXSID0022777 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.035 min +MS$FOCUSED_ION: BASE_PEAK 552.1923 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.0832 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1919788 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0009000000-bf8e65f28e17a2293030 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 382.0837 C17H15F3N3O2S+ 1 382.0832 1.53 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 382.0837 63122.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA214805070APH.txt b/UFZ/MSBNK-UFZ-WANA214805070APH.txt new file mode 100644 index 00000000000..c4a2aab4022 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA214805070APH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA214805070APH +RECORD_TITLE: Celecoxib; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Celecoxib +CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H14F3N3O2S +CH$EXACT_MASS: 381.075882348 +CH$SMILES: CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F +CH$IUPAC: InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) +CH$LINK: CAS 184007-95-2 +CH$LINK: CHEBI 41423 +CH$LINK: KEGG D00567 +CH$LINK: PUBCHEM CID:2662 +CH$LINK: INCHIKEY RZEKVGVHFLEQIL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2562 +CH$LINK: COMPTOX DTXSID0022777 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.035 min +MS$FOCUSED_ION: BASE_PEAK 552.1923 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.0832 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1919788 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0009000000-8124926b297c1625c347 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 168.0122 C10HFN2+ 3 168.0118 2.17 + 300.0883 C17H11F3N2+ 1 300.0869 4.78 + 362.0763 C17H14F2N3O2S+ 1 362.0769 -1.86 + 382.0836 C17H15F3N3O2S+ 1 382.0832 1.05 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 168.0122 934.6 14 + 300.0883 1167.8 18 + 362.0763 1580.4 24 + 382.0836 63250.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA214811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA214811C9CFPH.txt new file mode 100644 index 00000000000..e89014f2035 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA214811C9CFPH.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-UFZ-WANA214811C9CFPH +RECORD_TITLE: Celecoxib; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Celecoxib +CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H14F3N3O2S +CH$EXACT_MASS: 381.075882348 +CH$SMILES: CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F +CH$IUPAC: InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) +CH$LINK: CAS 184007-95-2 +CH$LINK: CHEBI 41423 +CH$LINK: KEGG D00567 +CH$LINK: PUBCHEM CID:2662 +CH$LINK: INCHIKEY RZEKVGVHFLEQIL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2562 +CH$LINK: COMPTOX DTXSID0022777 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.023 min +MS$FOCUSED_ION: BASE_PEAK 552.1917 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.0832 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3841961.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f89-0009000000-6be25cc2020aec0a3854 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9801 H2NO2S+ 1 79.9801 0.07 + 112.1123 C7H14N+ 1 112.1121 2.19 + 116.062 C9H8+ 2 116.0621 -0.28 + 117.0701 C9H9+ 2 117.0699 2.14 + 184.0375 C9H5F3N+ 1 184.0369 3.41 + 207.1049 C12H14FNO+ 2 207.1054 -2.35 + 233.1076 C16H13N2+ 2 233.1073 1.28 + 263.0986 C14H13F2N2O+ 2 263.099 -1.7 + 275.0799 C15H10F3N2+ 2 275.0791 3.2 + 282.0972 C14H13F3N2O+ 2 282.0974 -0.97 + 283.105 C14H14F3N2O+ 2 283.1053 -1.12 + 287.0779 C13H15F2NO2S+ 3 287.0786 -2.32 + 300.0874 C17H11F3N2+ 1 300.0869 1.86 + 301.0955 C17H12F3N2+ 1 301.0947 2.52 + 302.1029 C17H13F3N2+ 1 302.1025 1.25 + 303.1108 C17H14F3N2+ 1 303.1104 1.4 + 317.0902 C17H12F3N2O+ 1 317.0896 1.79 + 342.0717 C17H13FN3O2S+ 1 342.0707 2.9 + 362.0772 C17H14F2N3O2S+ 1 362.0769 0.8 + 382.0834 C17H15F3N3O2S+ 1 382.0832 0.55 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 79.9801 1217.5 5 + 112.1123 3979 16 + 116.062 1167.8 4 + 117.0701 7540 31 + 184.0375 1716 7 + 207.1049 6110.6 25 + 233.1076 3676.7 15 + 263.0986 1614 6 + 275.0799 3198.8 13 + 282.0972 7020.2 29 + 283.105 5925.1 24 + 287.0779 3920 16 + 300.0874 37054.2 154 + 301.0955 12583.5 52 + 302.1029 36022.3 150 + 303.1108 56906.4 236 + 317.0902 3316.2 13 + 342.0717 3062.2 12 + 362.0772 89335.3 372 + 382.0834 239883.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA214813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA214813D9F1PH.txt new file mode 100644 index 00000000000..f8f90dc6f74 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA214813D9F1PH.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-UFZ-WANA214813D9F1PH +RECORD_TITLE: Celecoxib; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Celecoxib +CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H14F3N3O2S +CH$EXACT_MASS: 381.075882348 +CH$SMILES: CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F +CH$IUPAC: InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) +CH$LINK: CAS 184007-95-2 +CH$LINK: CHEBI 41423 +CH$LINK: KEGG D00567 +CH$LINK: PUBCHEM CID:2662 +CH$LINK: INCHIKEY RZEKVGVHFLEQIL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2562 +CH$LINK: COMPTOX DTXSID0022777 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.023 min +MS$FOCUSED_ION: BASE_PEAK 552.1917 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.0832 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3841961.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0w30-0139000000-35c3268fcb5df980bff4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9803 H2NO2S+ 1 79.9801 3.02 + 112.1125 C7H14N+ 1 112.1121 3.48 + 116.0624 C9H8+ 2 116.0621 3.07 + 117.0703 C9H9+ 2 117.0699 3.51 + 131.0742 C6H10FNO+ 1 131.0741 0.76 + 184.0375 C9H5F3N+ 1 184.0369 3.74 + 185.0451 C9H6F3N+ 2 185.0447 2.41 + 207.105 C12H14FNO+ 2 207.1054 -2.13 + 208.1124 C15H14N+ 2 208.1121 1.78 + 232.1006 C13H13FN2O+ 3 232.1006 -0.03 + 233.1082 C13H14FN2O+ 2 233.1085 -1.33 + 261.0829 C14H11F2N2O+ 3 261.0834 -1.73 + 263.0988 C14H13F2N2O+ 2 263.099 -0.77 + 267.0734 C13H10F3N2O+ 3 267.074 -1.97 + 275.0796 C15H10F3N2+ 2 275.0791 2.1 + 281.0897 C14H12F3N2O+ 2 281.0896 0.38 + 282.0973 C14H13F3N2O+ 2 282.0974 -0.54 + 283.1051 C14H14F3N2O+ 2 283.1053 -0.58 + 287.0789 C16H10F3N2+ 2 287.0791 -0.49 + 300.0878 C17H11F3N2+ 1 300.0869 3.08 + 301.0955 C17H12F3N2+ 1 301.0947 2.72 + 302.1034 C17H13F3N2+ 1 302.1025 2.87 + 303.111 C17H14F3N2+ 1 303.1104 2.21 + 317.0891 C17H12F3N2O+ 1 317.0896 -1.77 + 342.0716 C17H13FN3O2S+ 1 342.0707 2.63 + 362.0777 C17H14F2N3O2S+ 1 362.0769 2.06 + 382.0837 C17H15F3N3O2S+ 1 382.0832 1.5 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 79.9803 1600.9 23 + 112.1125 5549.3 82 + 116.0624 1998.7 29 + 117.0703 8665 128 + 131.0742 1381.7 20 + 184.0375 2059.1 30 + 185.0451 2528.5 37 + 207.105 9102.4 134 + 208.1124 2646.9 39 + 232.1006 1760.6 26 + 233.1082 6349 94 + 261.0829 1667.6 24 + 263.0988 2911.7 43 + 267.0734 3315.8 49 + 275.0796 3337.3 49 + 281.0897 7961.3 117 + 282.0973 20467.4 303 + 283.1051 13354 197 + 287.0789 6770.8 100 + 300.0878 23315.7 345 + 301.0955 20313 300 + 302.1034 26329.2 389 + 303.111 27446.8 406 + 317.0891 1740.7 25 + 342.0716 3701.3 54 + 362.0777 67471.4 999 + 382.0837 29049.9 430 +// diff --git a/UFZ/MSBNK-UFZ-WANA2148155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2148155BE0PH.txt new file mode 100644 index 00000000000..eb4ecacdf90 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2148155BE0PH.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-UFZ-WANA2148155BE0PH +RECORD_TITLE: Celecoxib; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Celecoxib +CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H14F3N3O2S +CH$EXACT_MASS: 381.075882348 +CH$SMILES: CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F +CH$IUPAC: InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) +CH$LINK: CAS 184007-95-2 +CH$LINK: CHEBI 41423 +CH$LINK: KEGG D00567 +CH$LINK: PUBCHEM CID:2662 +CH$LINK: INCHIKEY RZEKVGVHFLEQIL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2562 +CH$LINK: COMPTOX DTXSID0022777 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.023 min +MS$FOCUSED_ION: BASE_PEAK 552.1917 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.0832 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3841961.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0gx0-0197000000-9804114a8e3df48fa087 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 112.1126 C7H14N+ 1 112.1121 4.23 + 116.0626 C9H8+ 2 116.0621 4.58 + 117.0704 C9H9+ 2 117.0699 4.35 + 131.0741 C6H10FNO+ 1 131.0741 -0.06 + 185.0455 C9H6F3N+ 1 185.0447 4.23 + 207.105 C12H14FNO+ 2 207.1054 -1.83 + 208.1125 C15H14N+ 2 208.1121 1.92 + 232.1008 C13H13FN2O+ 2 232.1006 0.76 + 233.108 C13H14FN2O+ 2 233.1085 -2.12 + 261.084 C14H11F2N2O+ 2 261.0834 2.24 + 262.0903 C17H11FN2+ 2 262.0901 0.96 + 263.0989 C14H13F2N2O+ 3 263.099 -0.43 + 267.0735 C13H10F3N2O+ 3 267.074 -1.63 + 275.0795 C15H10F3N2+ 2 275.0791 1.43 + 281.0893 C14H12F3N2O+ 2 281.0896 -1.03 + 282.0972 C14H13F3N2O+ 2 282.0974 -0.86 + 287.0794 C16H10F3N2+ 2 287.0791 1.11 + 300.0877 C17H11F3N2+ 1 300.0869 2.57 + 301.0954 C17H12F3N2+ 1 301.0947 2.42 + 302.1031 C17H13F3N2+ 1 302.1025 1.96 + 303.1113 C17H14F3N2+ 1 303.1104 3.21 + 342.0716 C17H13FN3O2S+ 1 342.0707 2.72 + 362.0775 C17H14F2N3O2S+ 1 362.0769 1.64 + 382.0823 C17H15F3N3O2S+ 1 382.0832 -2.33 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 112.1126 3951.6 131 + 116.0626 2128.8 70 + 117.0704 3956.6 131 + 131.0741 1770.7 58 + 185.0455 2308.8 76 + 207.105 7416.8 246 + 208.1125 1929.9 64 + 232.1008 2549.1 84 + 233.108 7819.3 259 + 261.084 2526.2 83 + 262.0903 3837.1 127 + 263.0989 5651.3 187 + 267.0735 6304.2 209 + 275.0795 1324.1 44 + 281.0893 14392.2 478 + 282.0972 30059.5 999 + 287.0794 6643.2 220 + 300.0877 11790 391 + 301.0954 17564.3 583 + 302.1031 10963.6 364 + 303.1113 5409.3 179 + 342.0716 1953.9 64 + 362.0775 27145.2 902 + 382.0823 1789.2 59 +// diff --git a/UFZ/MSBNK-UFZ-WANA2148213166PH.txt b/UFZ/MSBNK-UFZ-WANA2148213166PH.txt new file mode 100644 index 00000000000..beb43d6b130 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2148213166PH.txt @@ -0,0 +1,158 @@ +ACCESSION: MSBNK-UFZ-WANA2148213166PH +RECORD_TITLE: Celecoxib; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Celecoxib +CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H14F3N3O2S +CH$EXACT_MASS: 381.075882348 +CH$SMILES: CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F +CH$IUPAC: InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) +CH$LINK: CAS 184007-95-2 +CH$LINK: CHEBI 41423 +CH$LINK: KEGG D00567 +CH$LINK: PUBCHEM CID:2662 +CH$LINK: INCHIKEY RZEKVGVHFLEQIL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2562 +CH$LINK: COMPTOX DTXSID0022777 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.021 min +MS$FOCUSED_ION: BASE_PEAK 552.1919 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.0832 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3202943.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0392000000-0bf5837138eb3d96351a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 2 65.0386 0.14 + 75.0231 C6H3+ 1 75.0229 2.98 + 91.0546 C7H7+ 1 91.0542 4.12 + 108.0449 C6H6NO+ 1 108.0444 4.75 + 109.0287 C6H5O2+ 2 109.0284 3.08 + 112.1126 C7H14N+ 1 112.1121 4.44 + 115.0547 CH7F2N3O+ 2 115.0552 -4.09 + 116.05 C8H6N+ 1 116.0495 4.49 + 116.0626 CH8F2N3O+ 2 116.063 -3.72 + 117.0577 C8H7N+ 1 117.0573 3.22 + 117.0703 C9H9+ 2 117.0699 3.78 + 118.0655 C8H8N+ 1 118.0651 3.06 + 119.061 C4H8FN2O+ 2 119.0615 -4.75 + 130.0657 C9H8N+ 2 130.0651 4.16 + 131.0735 C6H10FNO+ 2 131.0741 -4.7 + 133.0455 CH6F3N3O+ 2 133.0457 -1.95 + 138.9851 C6H3O2S+ 2 138.9848 2.24 + 142.0655 C10H8N+ 1 142.0651 2.49 + 165.0391 C6H6F3NO+ 2 165.0396 -3.12 + 165.0704 C5H9F2N3O+ 4 165.0708 -2.29 + 166.047 C9H6F2N+ 2 166.0463 4.62 + 179.0861 C6H11F2N3O+ 4 179.0865 -1.91 + 180.0628 C7H9F3NO+ 1 180.0631 -1.3 + 184.0181 C14H2N+ 2 184.0182 -0.44 + 184.0376 C9H5F3N+ 1 184.0369 4.24 + 185.0455 C9H6F3N+ 1 185.0447 4.31 + 192.0813 C14H10N+ 2 192.0808 2.48 + 193.0894 C11H12FNO+ 2 193.0897 -1.94 + 204.0816 C12H11FNO+ 2 204.0819 -1.32 + 205.0899 C12H12FNO+ 2 205.0897 0.85 + 206.0972 C12H13FNO+ 2 206.0976 -1.96 + 207.1049 C12H14FNO+ 2 207.1054 -2.38 + 212.0432 C14H6F2+ 3 212.0432 -0.17 + 218.0847 C12H11FN2O+ 2 218.085 -1.2 + 221.0198 C15H3F2+ 4 221.0197 0.45 + 231.0928 C13H12FN2O+ 2 231.0928 -0.06 + 232.1004 C13H13FN2O+ 2 232.1006 -1.17 + 233.1081 C13H14FN2O+ 2 233.1085 -1.49 + 235.0796 C16H10FN+ 4 235.0792 1.98 + 236.0876 C13H12F2NO+ 2 236.0881 -2.34 + 254.0789 C13H11F3NO+ 1 254.0787 0.67 + 255.0737 C12H10F3N2O+ 2 255.074 -1.23 + 261.0832 C14H11F2N2O+ 2 261.0834 -0.69 + 262.0912 C14H12F2N2O+ 3 262.0912 -0.16 + 263.0987 C17H12FN2+ 2 263.0979 2.86 + 266.0659 C13H9F3N2O+ 2 266.0661 -0.8 + 275.08 C15H10F3N2+ 1 275.0791 3.49 + 280.0818 C14H11F3N2O+ 2 280.0818 0.16 + 281.0894 C14H12F3N2O+ 2 281.0896 -0.65 + 282.0972 C14H13F3N2O+ 2 282.0974 -1.02 + 283.1051 C14H14F3N2O+ 2 283.1053 -0.74 + 287.08 C13H15F2NO2S+ 2 287.0786 4.97 + 300.0878 C17H11F3N2+ 1 300.0869 2.94 + 301.0956 C17H12F3N2+ 1 301.0947 2.89 + 302.1033 C17H13F3N2+ 1 302.1025 2.43 + 362.0777 C17H14F2N3O2S+ 1 362.0769 2.11 +PK$NUM_PEAK: 56 +PK$PEAK: m/z int. rel.int. + 65.0386 2375.1 31 + 75.0231 8543.8 114 + 91.0546 11010.6 148 + 108.0449 4462.7 60 + 109.0287 3122.6 42 + 112.1126 1999.1 26 + 115.0547 6606 88 + 116.05 1517.2 20 + 116.0626 6697.6 90 + 117.0577 1760.1 23 + 117.0703 6019.8 80 + 118.0655 4703.4 63 + 119.061 1569.3 21 + 130.0657 5229.3 70 + 131.0735 10045.7 135 + 133.0455 1433.8 19 + 138.9851 1707.5 22 + 142.0655 1610.2 21 + 165.0391 17292.8 232 + 165.0704 1030.4 13 + 166.047 4090.4 55 + 179.0861 2727.8 36 + 180.0628 8085.7 108 + 184.0181 9085.3 122 + 184.0376 3543.7 47 + 185.0455 7947.4 106 + 192.0813 2132.7 28 + 193.0894 4104.4 55 + 204.0816 2686.3 36 + 205.0899 1430.6 19 + 206.0972 13033.6 175 + 207.1049 17567.8 236 + 212.0432 1938.6 26 + 218.0847 3963.7 53 + 221.0198 4785.4 64 + 231.0928 6844.6 92 + 232.1004 9822.7 132 + 233.1081 27352.2 368 + 235.0796 2525.7 33 + 236.0876 3470.6 46 + 254.0789 2242.5 30 + 255.0737 7544.6 101 + 261.0832 13115.9 176 + 262.0912 10851 146 + 263.0987 16311.2 219 + 266.0659 2996.1 40 + 275.08 1762.9 23 + 280.0818 9502.2 127 + 281.0894 74246.7 999 + 282.0972 70013.4 942 + 283.1051 11507.1 154 + 287.08 10830.4 145 + 300.0878 16247.8 218 + 301.0956 30641 412 + 302.1033 13348.7 179 + 362.0777 19777 266 +// diff --git a/UFZ/MSBNK-UFZ-WANA2148237762PH.txt b/UFZ/MSBNK-UFZ-WANA2148237762PH.txt new file mode 100644 index 00000000000..9f4d6093277 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2148237762PH.txt @@ -0,0 +1,148 @@ +ACCESSION: MSBNK-UFZ-WANA2148237762PH +RECORD_TITLE: Celecoxib; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Celecoxib +CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H14F3N3O2S +CH$EXACT_MASS: 381.075882348 +CH$SMILES: CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F +CH$IUPAC: InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) +CH$LINK: CAS 184007-95-2 +CH$LINK: CHEBI 41423 +CH$LINK: KEGG D00567 +CH$LINK: PUBCHEM CID:2662 +CH$LINK: INCHIKEY RZEKVGVHFLEQIL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2562 +CH$LINK: COMPTOX DTXSID0022777 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.021 min +MS$FOCUSED_ION: BASE_PEAK 552.1919 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.0832 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3202943.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-1390000000-a11c4713ab1cbc1f5bdd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0652 C3H8N+ 1 58.0651 1.8 + 65.0387 C5H5+ 1 65.0386 2.37 + 75.0232 C6H3+ 1 75.0229 3.08 + 91.0546 C7H7+ 1 91.0542 4.04 + 108.0446 C6H6NO+ 1 108.0444 1.93 + 109.0288 C6H5O2+ 2 109.0284 3.92 + 112.1124 C7H14N+ 1 112.1121 3.08 + 115.0548 CH7F2N3O+ 2 115.0552 -3.49 + 116.0626 CH8F2N3O+ 2 116.063 -3.79 + 117.0577 C8H7N+ 1 117.0573 3.22 + 117.0703 C9H9+ 2 117.0699 3.39 + 118.0655 C8H8N+ 1 118.0651 3.51 + 119.0611 C4H8FN2O+ 1 119.0615 -3.79 + 130.0656 C9H8N+ 1 130.0651 3.69 + 131.0734 C6H10FNO+ 2 131.0741 -4.94 + 133.0461 CH6F3N3O+ 2 133.0457 2.64 + 142.0656 C10H8N+ 1 142.0651 3.03 + 165.0391 C6H6F3NO+ 2 165.0396 -3.21 + 179.0861 C6H11F2N3O+ 4 179.0865 -1.83 + 180.0634 C7H9F3NO+ 1 180.0631 2 + 184.018 C14H2N+ 2 184.0182 -0.94 + 185.0451 C9H6F3N+ 2 185.0447 2.08 + 190.0655 C11H9FNO+ 2 190.0663 -3.92 + 191.0737 C11H10FNO+ 2 191.0741 -2.3 + 192.0811 C14H10N+ 2 192.0808 1.69 + 193.0896 C11H12FNO+ 1 193.0897 -0.68 + 204.0816 C12H11FNO+ 2 204.0819 -1.62 + 205.0894 C12H12FNO+ 2 205.0897 -1.53 + 206.0974 C12H13FNO+ 2 206.0976 -0.92 + 207.105 C12H14FNO+ 2 207.1054 -2.09 + 212.0441 C14H6F2+ 2 212.0432 4.37 + 218.085 C12H11FN2O+ 1 218.085 -0.15 + 221.0199 C15H3F2+ 4 221.0197 0.59 + 231.0924 C13H12FN2O+ 2 231.0928 -1.71 + 232.1002 C13H13FN2O+ 2 232.1006 -2.09 + 233.108 C13H14FN2O+ 2 233.1085 -1.88 + 234.0709 C16H9FN+ 3 234.0714 -1.92 + 236.0877 C13H12F2NO+ 2 236.0881 -2.08 + 240.0621 C12H9F3NO+ 4 240.0631 -3.97 + 247.0676 C13H9F2N2O+ 2 247.0677 -0.58 + 254.0781 C13H11F3NO+ 4 254.0787 -2.45 + 255.074 C12H10F3N2O+ 2 255.074 0.15 + 261.0827 C14H11F2N2O+ 3 261.0834 -2.79 + 263.0987 C17H12FN2+ 2 263.0979 2.86 + 267.0734 C16H9F2N2+ 3 267.0728 2.05 + 281.0893 C14H12F3N2O+ 2 281.0896 -1.3 + 282.0971 C14H13F3N2O+ 2 282.0974 -1.34 + 283.1055 C14H14F3N2O+ 2 283.1053 0.66 + 300.0881 C17H11F3N2+ 1 300.0869 3.96 + 301.0953 C17H12F3N2+ 1 301.0947 1.97 + 302.1035 C17H13F3N2+ 1 302.1025 3.23 +PK$NUM_PEAK: 51 +PK$PEAK: m/z int. rel.int. + 58.0652 1169.9 30 + 65.0387 2063.9 53 + 75.0232 6605 171 + 91.0546 8547.8 222 + 108.0446 3220.8 83 + 109.0288 1691.9 43 + 112.1124 1433.7 37 + 115.0548 4609 119 + 116.0626 1565.6 40 + 117.0577 1670 43 + 117.0703 1054.9 27 + 118.0655 2741.4 71 + 119.0611 1713.5 44 + 130.0656 4939 128 + 131.0734 6268.9 162 + 133.0461 1274.8 33 + 142.0656 1336.9 34 + 165.0391 12682.5 329 + 179.0861 1682.6 43 + 180.0634 2933.1 76 + 184.018 2430.1 63 + 185.0451 3232.4 83 + 190.0655 1574 40 + 191.0737 2275.1 59 + 192.0811 1873.1 48 + 193.0896 2486.3 64 + 204.0816 3221.5 83 + 205.0894 1436.2 37 + 206.0974 7733.6 200 + 207.105 5372.8 139 + 212.0441 1186.6 30 + 218.085 4161.2 108 + 221.0199 1797 46 + 231.0924 4474.3 116 + 232.1002 6858.2 178 + 233.108 11216.2 291 + 234.0709 1445.8 37 + 236.0877 2081.4 54 + 240.0621 1265 32 + 247.0676 3736.2 97 + 254.0781 2804.2 72 + 255.074 3965 103 + 261.0827 10420 270 + 263.0987 6243.4 162 + 267.0734 15742.7 408 + 281.0893 38453.4 999 + 282.0971 14210.1 369 + 283.1055 1479.8 38 + 300.0881 3926.4 102 + 301.0953 7834.4 203 + 302.1035 1352 35 +// diff --git a/UFZ/MSBNK-UFZ-WANA214825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA214825AF82PH.txt new file mode 100644 index 00000000000..6b1035ec589 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA214825AF82PH.txt @@ -0,0 +1,124 @@ +ACCESSION: MSBNK-UFZ-WANA214825AF82PH +RECORD_TITLE: Celecoxib; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Celecoxib +CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H14F3N3O2S +CH$EXACT_MASS: 381.075882348 +CH$SMILES: CC1=CC=C(C=C1)C1=CC(=NN1C1=CC=C(C=C1)S(N)(=O)=O)C(F)(F)F +CH$IUPAC: InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25) +CH$LINK: CAS 184007-95-2 +CH$LINK: CHEBI 41423 +CH$LINK: KEGG D00567 +CH$LINK: PUBCHEM CID:2662 +CH$LINK: INCHIKEY RZEKVGVHFLEQIL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2562 +CH$LINK: COMPTOX DTXSID0022777 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-395 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.021 min +MS$FOCUSED_ION: BASE_PEAK 552.1919 +MS$FOCUSED_ION: PRECURSOR_M/Z 382.0832 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3202943.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00lr-2390000000-b59270a8a9fbc6f6790f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0652 C3H8N+ 1 58.0651 1.08 + 65.0388 C5H5+ 1 65.0386 3.07 + 75.0232 C6H3+ 1 75.0229 3.28 + 91.0546 C7H7+ 1 91.0542 4.12 + 108.0449 C6H6NO+ 1 108.0444 4.82 + 115.0548 CH7F2N3O+ 2 115.0552 -2.9 + 116.0499 C8H6N+ 1 116.0495 3.9 + 118.0653 C8H8N+ 1 118.0651 1.9 + 130.0657 C9H8N+ 2 130.0651 4.28 + 131.0738 C6H10FNO+ 1 131.0741 -1.91 + 133.0452 CH6F3N3O+ 3 133.0457 -3.9 + 138.9848 C6H3O2S+ 2 138.9848 0.04 + 165.0707 C5H9F2N3O+ 3 165.0708 -0.99 + 166.0462 C9H6F2N+ 3 166.0463 -0.53 + 185.0448 C9H6F3N+ 3 185.0447 0.76 + 190.0661 C11H9FNO+ 1 190.0663 -0.87 + 191.0737 C11H10FNO+ 2 191.0741 -1.82 + 204.0818 C12H11FNO+ 1 204.0819 -0.42 + 205.0887 C12H12FNO+ 3 205.0897 -4.95 + 206.0972 C12H13FNO+ 2 206.0976 -2.03 + 207.1051 C12H14FNO+ 2 207.1054 -1.28 + 218.0848 C12H11FN2O+ 2 218.085 -0.99 + 231.0928 C13H12FN2O+ 2 231.0928 -0.19 + 232.1007 C13H13FN2O+ 2 232.1006 0.34 + 233.1078 C13H14FN2O+ 2 233.1085 -2.67 + 234.0722 C16H9FN+ 2 234.0714 3.49 + 235.0794 C16H10FN+ 4 235.0792 0.82 + 240.0633 C12H9F3NO+ 1 240.0631 0.98 + 247.0675 C13H9F2N2O+ 2 247.0677 -1.01 + 254.0789 C13H11F3NO+ 1 254.0787 0.79 + 255.0748 C12H10F3N2O+ 1 255.074 3.08 + 261.0829 C14H11F2N2O+ 3 261.0834 -1.74 + 263.0976 C17H12FN2+ 1 263.0979 -1.32 + 266.066 C13H9F3N2O+ 2 266.0661 -0.69 + 267.0734 C16H9F2N2+ 3 267.0728 2.05 + 280.0818 C14H11F3N2O+ 2 280.0818 0.16 + 281.0895 C14H12F3N2O+ 2 281.0896 -0.54 + 282.0969 C14H13F3N2O+ 2 282.0974 -1.89 + 301.0944 C17H12F3N2+ 1 301.0947 -1.07 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 58.0652 1938.8 134 + 65.0388 2367.6 164 + 75.0232 6541.9 453 + 91.0546 6295.3 436 + 108.0449 1326.4 91 + 115.0548 3397.8 235 + 116.0499 1215.5 84 + 118.0653 1466.9 101 + 130.0657 5629.3 390 + 131.0738 2855.9 198 + 133.0452 1974.8 136 + 138.9848 1053.6 73 + 165.0707 1747.2 121 + 166.0462 1376.4 95 + 185.0448 1117 77 + 190.0661 1260.6 87 + 191.0737 2959.7 205 + 204.0818 2029.7 140 + 205.0887 1290 89 + 206.0972 3729.6 258 + 207.1051 1302.5 90 + 218.0848 3601.2 249 + 231.0928 4679.3 324 + 232.1007 2378 164 + 233.1078 2304.1 159 + 234.0722 1363.1 94 + 235.0794 1359.1 94 + 240.0633 1425.3 98 + 247.0675 2499.5 173 + 254.0789 1212.3 84 + 255.0748 1483.1 102 + 261.0829 5479.9 379 + 263.0976 1143.8 79 + 266.066 1854.3 128 + 267.0734 6986 484 + 280.0818 2437.6 169 + 281.0895 14408.2 999 + 282.0969 2017.5 139 + 301.0944 1704.9 118 +// diff --git a/UFZ/MSBNK-UFZ-WANA214901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA214901AD6CPH.txt new file mode 100644 index 00000000000..e4c8f2af8d8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA214901AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA214901AD6CPH +RECORD_TITLE: Domperidone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Domperidone +CH$NAME: 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H24ClN5O2 +CH$EXACT_MASS: 425.161852688 +CH$SMILES: ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2 +CH$IUPAC: InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30) +CH$LINK: CAS 57808-66-9 +CH$LINK: CHEBI 31515 +CH$LINK: KEGG D01745 +CH$LINK: PUBCHEM CID:3151 +CH$LINK: INCHIKEY FGXWKSZFVQUSTL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3039 +CH$LINK: COMPTOX DTXSID1045116 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.609 min +MS$FOCUSED_ION: BASE_PEAK 426.1707 +MS$FOCUSED_ION: PRECURSOR_M/Z 426.1691 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20958426 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0000900000-4ade9187bc7bbbeafa45 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 426.169 C22H25ClN5O2+ 1 426.1691 -0.26 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 426.169 963181.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA214903B085PH.txt b/UFZ/MSBNK-UFZ-WANA214903B085PH.txt new file mode 100644 index 00000000000..83378a0c5cf --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA214903B085PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA214903B085PH +RECORD_TITLE: Domperidone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Domperidone +CH$NAME: 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H24ClN5O2 +CH$EXACT_MASS: 425.161852688 +CH$SMILES: ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2 +CH$IUPAC: InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30) +CH$LINK: CAS 57808-66-9 +CH$LINK: CHEBI 31515 +CH$LINK: KEGG D01745 +CH$LINK: PUBCHEM CID:3151 +CH$LINK: INCHIKEY FGXWKSZFVQUSTL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3039 +CH$LINK: COMPTOX DTXSID1045116 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.609 min +MS$FOCUSED_ION: BASE_PEAK 426.1707 +MS$FOCUSED_ION: PRECURSOR_M/Z 426.1691 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20958426 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0000900000-93e2120cdc06e93f7cbb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 175.0866 C10H11N2O+ 2 175.0866 0.07 + 426.1688 C22H25ClN5O2+ 1 426.1691 -0.69 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 175.0866 61722.3 71 + 426.1688 863379.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA214905070APH.txt b/UFZ/MSBNK-UFZ-WANA214905070APH.txt new file mode 100644 index 00000000000..d9a2a56801d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA214905070APH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA214905070APH +RECORD_TITLE: Domperidone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Domperidone +CH$NAME: 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H24ClN5O2 +CH$EXACT_MASS: 425.161852688 +CH$SMILES: ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2 +CH$IUPAC: InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30) +CH$LINK: CAS 57808-66-9 +CH$LINK: CHEBI 31515 +CH$LINK: KEGG D01745 +CH$LINK: PUBCHEM CID:3151 +CH$LINK: INCHIKEY FGXWKSZFVQUSTL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3039 +CH$LINK: COMPTOX DTXSID1045116 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.609 min +MS$FOCUSED_ION: BASE_PEAK 426.1707 +MS$FOCUSED_ION: PRECURSOR_M/Z 426.1691 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20958426 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0900400000-eca331c5db711661367d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.0555 C8H7N2O+ 2 147.0553 1.09 + 175.0866 C10H11N2O+ 2 175.0866 0.25 + 252.0901 C12H15ClN3O+ 3 252.0898 1.23 + 258.16 C15H20N3O+ 2 258.1601 -0.2 + 426.169 C22H25ClN5O2+ 1 426.1691 -0.19 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 147.0555 10120.5 16 + 175.0866 625343.1 999 + 252.0901 10242.1 16 + 258.16 6918.5 11 + 426.169 328987.5 525 +// diff --git a/UFZ/MSBNK-UFZ-WANA2149213166PH.txt b/UFZ/MSBNK-UFZ-WANA2149213166PH.txt new file mode 100644 index 00000000000..ebfe5b14597 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2149213166PH.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-UFZ-WANA2149213166PH +RECORD_TITLE: Domperidone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Domperidone +CH$NAME: 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H24ClN5O2 +CH$EXACT_MASS: 425.161852688 +CH$SMILES: ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2 +CH$IUPAC: InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30) +CH$LINK: CAS 57808-66-9 +CH$LINK: CHEBI 31515 +CH$LINK: KEGG D01745 +CH$LINK: PUBCHEM CID:3151 +CH$LINK: INCHIKEY FGXWKSZFVQUSTL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3039 +CH$LINK: COMPTOX DTXSID1045116 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.596 min +MS$FOCUSED_ION: BASE_PEAK 426.1705 +MS$FOCUSED_ION: PRECURSOR_M/Z 426.1691 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 31113170 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-3528248dd0036077b308 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0541 C5H7+ 1 67.0542 -1.79 + 84.0808 C5H10N+ 1 84.0808 0.21 + 96.0808 C6H10N+ 1 96.0808 -0.08 + 98.0964 C6H12N+ 1 98.0964 0.22 + 119.0604 C7H7N2+ 1 119.0604 0.42 + 120.0575 C5H11ClN+ 2 120.0575 0.77 + 120.0638 C2H8N4O2+ 1 120.0642 -3.19 + 122.0968 C8H12N+ 1 122.0964 2.89 + 124.1121 C8H14N+ 1 124.1121 0.01 + 132.0682 C8H8N2+ 1 132.0682 -0.15 + 133.0759 C8H9N2+ 1 133.076 -0.72 + 134.0476 C7H6N2O+ 2 134.0475 0.84 + 135.0554 C7H7N2O+ 2 135.0553 1.06 + 147.0554 C8H7N2O+ 2 147.0553 0.81 + 148.0528 C6H11ClNO+ 1 148.0524 2.89 + 160.064 C6H11ClN3+ 1 160.0636 2.76 + 169.0161 C7H6ClN2O+ 2 169.0163 -1.38 + 171.0549 C10H7N2O+ 1 171.0553 -2.38 + 172.063 C10H8N2O+ 2 172.0631 -0.94 + 175.0867 C10H11N2O+ 2 175.0866 0.65 + 207.0321 C10H8ClN2O+ 2 207.032 0.72 + 221.0474 C11H10ClN2O+ 3 221.0476 -1.1 + 235.0636 C12H12ClN2O+ 2 235.0633 1.45 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 67.0541 14717 1 + 84.0808 54950.8 6 + 96.0808 9098.1 1 + 98.0964 69574.2 7 + 119.0604 1692292.8 193 + 120.0575 10703.6 1 + 120.0638 91188.7 10 + 122.0968 15577.8 1 + 124.1121 15001.1 1 + 132.0682 18727.8 2 + 133.0759 17652.2 2 + 134.0476 90924.4 10 + 135.0554 22819.2 2 + 147.0554 8716325 999 + 148.0528 38068.8 4 + 160.064 9609.9 1 + 169.0161 10689.2 1 + 171.0549 30285.8 3 + 172.063 38279.8 4 + 175.0867 3113441.2 356 + 207.0321 91636.9 10 + 221.0474 15698.6 1 + 235.0636 25734.7 2 +// diff --git a/UFZ/MSBNK-UFZ-WANA2149237762PH.txt b/UFZ/MSBNK-UFZ-WANA2149237762PH.txt new file mode 100644 index 00000000000..002cba27179 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2149237762PH.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-UFZ-WANA2149237762PH +RECORD_TITLE: Domperidone; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Domperidone +CH$NAME: 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H24ClN5O2 +CH$EXACT_MASS: 425.161852688 +CH$SMILES: ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2 +CH$IUPAC: InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30) +CH$LINK: CAS 57808-66-9 +CH$LINK: CHEBI 31515 +CH$LINK: KEGG D01745 +CH$LINK: PUBCHEM CID:3151 +CH$LINK: INCHIKEY FGXWKSZFVQUSTL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3039 +CH$LINK: COMPTOX DTXSID1045116 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.596 min +MS$FOCUSED_ION: BASE_PEAK 426.1705 +MS$FOCUSED_ION: PRECURSOR_M/Z 426.1691 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 31113170 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-89b0efbe1057e805d00c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -3.27 + 70.065 C4H8N+ 1 70.0651 -1.52 + 84.0808 C5H10N+ 1 84.0808 -0.06 + 92.0495 C6H6N+ 1 92.0495 0.29 + 96.0807 C6H10N+ 1 96.0808 -0.48 + 98.0965 C6H12N+ 1 98.0964 0.45 + 119.0604 C7H7N2+ 1 119.0604 0.1 + 120.0575 C5H11ClN+ 2 120.0575 0.26 + 120.0636 C2H8N4O2+ 1 120.0642 -4.46 + 122.0968 C8H12N+ 1 122.0964 3.01 + 124.1124 C8H14N+ 1 124.1121 2.53 + 130.0655 C9H8N+ 1 130.0651 3.11 + 132.0683 C8H8N2+ 1 132.0682 1.01 + 133.0759 C8H9N2+ 1 133.076 -0.83 + 134.0475 C7H6N2O+ 2 134.0475 0.39 + 135.0552 C7H7N2O+ 2 135.0553 -0.41 + 147.0553 C8H7N2O+ 2 147.0553 0.39 + 148.0519 C6H11ClNO+ 2 148.0524 -3.39 + 160.0631 C6H11ClN3+ 2 160.0636 -2.96 + 171.0553 C10H7N2O+ 2 171.0553 0.3 + 172.0632 C10H8N2O+ 2 172.0631 0.74 + 175.0866 C10H11N2O+ 2 175.0866 0.21 + 207.0322 C10H8ClN2O+ 2 207.032 1.31 + 221.0476 C11H10ClN2O+ 2 221.0476 0.08 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 67.054 10271.5 1 + 70.065 9625.6 1 + 84.0808 25033.8 4 + 92.0495 17668.3 3 + 96.0807 6592.2 1 + 98.0965 31097.9 5 + 119.0604 2305127.5 415 + 120.0575 9239.6 1 + 120.0636 101361 18 + 122.0968 8644.6 1 + 124.1124 13404.7 2 + 130.0655 6717 1 + 132.0683 19889.8 3 + 133.0759 11478.3 2 + 134.0475 133884.1 24 + 135.0552 23778.5 4 + 147.0553 5537383.5 999 + 148.0519 16925.7 3 + 160.0631 12878 2 + 171.0553 47894.4 8 + 172.0632 32594.4 5 + 175.0866 906860.4 163 + 207.0322 31173.4 5 + 221.0476 12520.5 2 +// diff --git a/UFZ/MSBNK-UFZ-WANA214925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA214925AF82PH.txt new file mode 100644 index 00000000000..9143e0317b9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA214925AF82PH.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-UFZ-WANA214925AF82PH +RECORD_TITLE: Domperidone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Domperidone +CH$NAME: 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H24ClN5O2 +CH$EXACT_MASS: 425.161852688 +CH$SMILES: ClC1=CC2=C(C=C1)N(C1CCN(CCCN3C(=O)NC4=CC=CC=C34)CC1)C(=O)N2 +CH$IUPAC: InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30) +CH$LINK: CAS 57808-66-9 +CH$LINK: CHEBI 31515 +CH$LINK: KEGG D01745 +CH$LINK: PUBCHEM CID:3151 +CH$LINK: INCHIKEY FGXWKSZFVQUSTL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3039 +CH$LINK: COMPTOX DTXSID1045116 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.596 min +MS$FOCUSED_ION: BASE_PEAK 426.1705 +MS$FOCUSED_ION: PRECURSOR_M/Z 426.1691 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 31113170 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kb-0900000000-d7d1e3031e6ab9b49750 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0541 C5H7+ 1 67.0542 -1.79 + 70.065 C4H8N+ 1 70.0651 -1.95 + 84.0809 C5H10N+ 1 84.0808 0.94 + 92.0495 C6H6N+ 1 92.0495 0.12 + 98.0965 C6H12N+ 1 98.0964 1.23 + 119.0604 C7H7N2+ 1 119.0604 0.55 + 120.0574 C5H11ClN+ 2 120.0575 -0.82 + 120.0637 C2H8N4O2+ 1 120.0642 -3.57 + 130.0652 C9H8N+ 1 130.0651 0.29 + 132.0683 C8H8N2+ 1 132.0682 0.78 + 133.076 C8H9N2+ 1 133.076 -0.37 + 134.0476 C7H6N2O+ 2 134.0475 0.73 + 147.0554 C8H7N2O+ 2 147.0553 0.81 + 148.0524 C6H11ClNO+ 2 148.0524 0.11 + 160.0633 C6H11ClN3+ 2 160.0636 -2.19 + 169.0164 C7H6ClN2O+ 2 169.0163 0.33 + 171.0554 C10H7N2O+ 2 171.0553 0.39 + 175.0867 C10H11N2O+ 2 175.0866 0.47 + 207.0321 C10H8ClN2O+ 2 207.032 0.65 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 67.0541 6068 3 + 70.065 5295.4 2 + 84.0809 5514.3 2 + 92.0495 30280.2 15 + 98.0965 7904 4 + 119.0604 1608000.8 845 + 120.0574 6627.1 3 + 120.0637 78065 41 + 130.0652 3332.2 1 + 132.0683 18370 9 + 133.076 5723.1 3 + 134.0476 77823.7 40 + 147.0554 1900645.2 999 + 148.0524 6589.9 3 + 160.0633 7322.6 3 + 169.0164 5303.4 2 + 171.0554 27877.3 14 + 175.0867 157719.7 82 + 207.0321 8998.1 4 +// diff --git a/UFZ/MSBNK-UFZ-WANA215001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA215001AD6CPH.txt new file mode 100644 index 00000000000..273475316a4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA215001AD6CPH.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-UFZ-WANA215001AD6CPH +RECORD_TITLE: Efavirenz; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Efavirenz +CH$NAME: 6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one +CH$NAME: 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H9ClF3NO2 +CH$EXACT_MASS: 315.027390868 +CH$SMILES: FC(F)(F)C1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1 +CH$IUPAC: InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20) +CH$LINK: CAS 1814-69-3 +CH$LINK: PUBCHEM CID:3203 +CH$LINK: INCHIKEY XPOQHMRABVBWPR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3091 +CH$LINK: COMPTOX DTXSID00861416 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.331 min +MS$FOCUSED_ION: BASE_PEAK 316.036 +MS$FOCUSED_ION: PRECURSOR_M/Z 316.0347 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2360470.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0089000000-0c24113e5de43bc2ae44 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.95 + 168.0815 C12H10N+ 1 168.0808 4.56 + 203.0501 C12H8FO2+ 2 203.0503 -0.9 + 220.0146 C9H6ClF3N+ 1 220.0135 4.88 + 232.0143 C10H6ClF3N+ 1 232.0135 3.38 + 236.0684 C13H9F3N+ 1 236.0682 0.91 + 237.0766 C13H10F3N+ 1 237.076 2.59 + 244.0142 C11H6ClF3N+ 2 244.0135 2.87 + 272.0456 C13H10ClF3N+ 1 272.0448 2.75 + 316.0354 C14H10ClF3NO2+ 1 316.0347 2.18 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 53.0385 3878.7 55 + 168.0815 3455 49 + 203.0501 2850 41 + 220.0146 1483.5 21 + 232.0143 5145.6 74 + 236.0684 2288.1 32 + 237.0766 8294.2 119 + 244.0142 18408.4 265 + 272.0456 30346.7 437 + 316.0354 69296.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA215003B085PH.txt b/UFZ/MSBNK-UFZ-WANA215003B085PH.txt new file mode 100644 index 00000000000..5917cf752d5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA215003B085PH.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-UFZ-WANA215003B085PH +RECORD_TITLE: Efavirenz; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Efavirenz +CH$NAME: 6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one +CH$NAME: 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H9ClF3NO2 +CH$EXACT_MASS: 315.027390868 +CH$SMILES: FC(F)(F)C1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1 +CH$IUPAC: InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20) +CH$LINK: CAS 1814-69-3 +CH$LINK: PUBCHEM CID:3203 +CH$LINK: INCHIKEY XPOQHMRABVBWPR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3091 +CH$LINK: COMPTOX DTXSID00861416 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.331 min +MS$FOCUSED_ION: BASE_PEAK 316.036 +MS$FOCUSED_ION: PRECURSOR_M/Z 316.0347 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2360470.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0fef-1090000000-ab2d824af237584a7cc9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -2.31 + 203.0506 C12H8FO2+ 2 203.0503 1.73 + 217.0704 C10H10F3NO+ 2 217.0709 -2.5 + 220.0144 C9H6ClF3N+ 1 220.0135 3.7 + 222.0539 C14H8NO2+ 1 222.055 -4.96 + 232.0144 C10H6ClF3N+ 1 232.0135 3.57 + 232.0329 C13H6F2O2+ 3 232.033 -0.7 + 237.0769 C13H10F3N+ 1 237.076 3.68 + 244.0144 C11H6ClF3N+ 1 244.0135 3.37 + 270.0299 C13H8ClF3N+ 1 270.0292 2.53 + 272.0457 C13H10ClF3N+ 1 272.0448 3.31 + 278.0189 C11H8ClF3NO2+ 2 278.019 -0.31 + 298.0244 C14H8ClF3NO+ 1 298.0241 0.86 + 316.036 C14H10ClF3NO2+ 1 316.0347 4.31 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 53.0385 11315.4 492 + 203.0506 6594.1 287 + 217.0704 1254 54 + 220.0144 3961.4 172 + 222.0539 2140.5 93 + 232.0144 9675.6 421 + 232.0329 2429.8 105 + 237.0769 11350.3 494 + 244.0144 22930 999 + 270.0299 1924.2 83 + 272.0457 18758.1 817 + 278.0189 3073.3 133 + 298.0244 2097.6 91 + 316.036 6013.3 261 +// diff --git a/UFZ/MSBNK-UFZ-WANA215005070APH.txt b/UFZ/MSBNK-UFZ-WANA215005070APH.txt new file mode 100644 index 00000000000..74b4c1a63b3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA215005070APH.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-UFZ-WANA215005070APH +RECORD_TITLE: Efavirenz; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Efavirenz +CH$NAME: 6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one +CH$NAME: 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H9ClF3NO2 +CH$EXACT_MASS: 315.027390868 +CH$SMILES: FC(F)(F)C1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1 +CH$IUPAC: InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20) +CH$LINK: CAS 1814-69-3 +CH$LINK: PUBCHEM CID:3203 +CH$LINK: INCHIKEY XPOQHMRABVBWPR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3091 +CH$LINK: COMPTOX DTXSID00861416 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.331 min +MS$FOCUSED_ION: BASE_PEAK 316.036 +MS$FOCUSED_ION: PRECURSOR_M/Z 316.0347 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2360470.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0uec-1190000000-87f150bd6c20ebc34034 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.74 + 168.0815 C12H10N+ 1 168.0808 4.02 + 203.0504 C12H8FO2+ 2 203.0503 0.68 + 217.0706 C10H10F3NO+ 2 217.0709 -1.58 + 220.0144 C9H6ClF3N+ 1 220.0135 3.7 + 222.0542 C14H8NO2+ 1 222.055 -3.51 + 232.0144 C10H6ClF3N+ 1 232.0135 3.57 + 232.0328 C13H6F2O2+ 3 232.033 -0.83 + 237.0768 C13H10F3N+ 1 237.076 3.29 + 244.0143 C11H6ClF3N+ 1 244.0135 3.06 + 250.0244 C10H8ClF3NO+ 2 250.0241 1.04 + 252.0391 C13H7F3O2+ 3 252.0393 -0.71 + 278.0178 C14H7ClF2NO+ 2 278.0179 -0.26 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 53.0385 9668.1 575 + 168.0815 7891.5 469 + 203.0504 7117.9 423 + 217.0706 1589.1 94 + 220.0144 2658.4 158 + 222.0542 2024.1 120 + 232.0144 6985.4 415 + 232.0328 3199.1 190 + 237.0768 5125.7 305 + 244.0143 16782.8 999 + 250.0244 1989.3 118 + 252.0391 3467.4 206 + 278.0178 2399.9 142 +// diff --git a/UFZ/MSBNK-UFZ-WANA2150213166PH.txt b/UFZ/MSBNK-UFZ-WANA2150213166PH.txt new file mode 100644 index 00000000000..02cc402bce6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2150213166PH.txt @@ -0,0 +1,131 @@ +ACCESSION: MSBNK-UFZ-WANA2150213166PH +RECORD_TITLE: Efavirenz; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Efavirenz +CH$NAME: 6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one +CH$NAME: 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H9ClF3NO2 +CH$EXACT_MASS: 315.027390868 +CH$SMILES: FC(F)(F)C1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1 +CH$IUPAC: InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20) +CH$LINK: CAS 1814-69-3 +CH$LINK: PUBCHEM CID:3203 +CH$LINK: INCHIKEY XPOQHMRABVBWPR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3091 +CH$LINK: COMPTOX DTXSID00861416 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.229 min +MS$FOCUSED_ION: BASE_PEAK 316.0359 +MS$FOCUSED_ION: PRECURSOR_M/Z 316.0347 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2178012.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0gi0-2790000000-e66ad720eeb4082ede04 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -2.35 + 141.0704 C8H10FO+ 2 141.071 -4.53 + 151.0189 C8H4FO2+ 3 151.019 -0.78 + 164.0267 C9H5FO2+ 3 164.0268 -0.68 + 167.0734 C12H9N+ 2 167.073 2.5 + 168.0812 C12H10N+ 1 168.0808 2.4 + 169.0333 C8H5F2NO+ 1 169.0334 -0.45 + 170.0533 C9H8F2O+ 2 170.0538 -3.07 + 171.0471 C11H6FN+ 1 171.0479 -4.37 + 172.9966 C8H4ClF2+ 1 172.9964 1.12 + 174.0108 C10H3FO2+ 3 174.0112 -2.28 + 175.0189 C10H4FO2+ 3 175.019 -0.7 + 177.0387 C7H6F3NO+ 2 177.0396 -4.86 + 177.0574 C13H7N+ 1 177.0573 0.74 + 182.0173 C9H4F2O2+ 3 182.0174 -0.71 + 184.9972 C6H5ClF3O+ 2 184.9976 -1.97 + 185.0451 C9H6F3N+ 1 185.0447 2.5 + 185.9923 C8HF3O2+ 3 185.9923 -0.06 + 188.0266 C11H5FO2+ 4 188.0268 -1.26 + 190.0469 C8H7F3NO+ 2 190.0474 -2.64 + 192.0014 C10H2F2O2+ 4 192.0017 -1.58 + 198.0526 C10H7F3N+ 1 198.0525 0.24 + 200.0074 C9H3F3O2+ 3 200.008 -2.73 + 200.0273 C9H8ClFNO+ 2 200.0273 -0.05 + 201.0345 C12H6FO2+ 3 201.0346 -0.88 + 202.0419 C12H9ClN+ 2 202.0418 0.64 + 204.0017 C11H2F2O2+ 3 204.0017 -0.29 + 206.0423 C8H7F3NO2+ 1 206.0423 -0.29 + 209.0452 C11H6F3N+ 1 209.0447 2.27 + 212.0078 C10H3F3O2+ 4 212.008 -0.91 + 214.0463 C13H6F2N+ 1 214.0463 0.08 + 216.0623 C13H8F2N+ 2 216.0619 1.86 + 217.0699 C13H9F2N+ 2 217.0698 0.8 + 219.0249 C12H7ClFN+ 3 219.0246 1.36 + 222.053 C12H7F3N+ 1 222.0525 2.02 + 224.0078 C11H3F3O2+ 4 224.008 -0.92 + 232.0139 C10H6ClF3N+ 2 232.0135 1.69 + 232.0328 C13H6F2O2+ 3 232.033 -0.87 + 235.0606 C13H8F3N+ 1 235.0603 1.07 + 236.0683 C13H9F3N+ 1 236.0682 0.75 + 237.0155 C12H4F3O2+ 3 237.0158 -1.31 + 244.0142 C11H6ClF3N+ 2 244.0135 2.53 + 250.0236 C13H5F3O2+ 3 250.0236 -0.16 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 53.0385 61615.1 705 + 141.0704 2183.5 25 + 151.0189 5603.7 64 + 164.0267 11173.7 127 + 167.0734 50405.9 577 + 168.0812 87227.5 999 + 169.0333 1579.1 18 + 170.0533 2493.9 28 + 171.0471 1172.8 13 + 172.9966 3354.6 38 + 174.0108 4688.3 53 + 175.0189 6657 76 + 177.0387 1850 21 + 177.0574 2458.6 28 + 182.0173 2141 24 + 184.9972 1783.4 20 + 185.0451 7546.4 86 + 185.9923 2524.6 28 + 188.0266 26778.4 306 + 190.0469 1718.8 19 + 192.0014 8305.8 95 + 198.0526 1846.8 21 + 200.0074 3983.5 45 + 200.0273 1640.3 18 + 201.0345 21396.5 245 + 202.0419 21271.1 243 + 204.0017 4145.1 47 + 206.0423 1884.1 21 + 209.0452 7323.2 83 + 212.0078 20112.6 230 + 214.0463 2120.7 24 + 216.0623 12780.7 146 + 217.0699 4409.6 50 + 219.0249 1885.8 21 + 222.053 15811.5 181 + 224.0078 78598.3 900 + 232.0139 16943.7 194 + 232.0328 10153.4 116 + 235.0606 3523.7 40 + 236.0683 7042.5 80 + 237.0155 9904 113 + 244.0142 11872.9 135 + 250.0236 12391.3 141 +// diff --git a/UFZ/MSBNK-UFZ-WANA2150237762PH.txt b/UFZ/MSBNK-UFZ-WANA2150237762PH.txt new file mode 100644 index 00000000000..7b21537e87d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2150237762PH.txt @@ -0,0 +1,153 @@ +ACCESSION: MSBNK-UFZ-WANA2150237762PH +RECORD_TITLE: Efavirenz; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Efavirenz +CH$NAME: 6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one +CH$NAME: 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H9ClF3NO2 +CH$EXACT_MASS: 315.027390868 +CH$SMILES: FC(F)(F)C1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1 +CH$IUPAC: InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20) +CH$LINK: CAS 1814-69-3 +CH$LINK: PUBCHEM CID:3203 +CH$LINK: INCHIKEY XPOQHMRABVBWPR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3091 +CH$LINK: COMPTOX DTXSID00861416 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.229 min +MS$FOCUSED_ION: BASE_PEAK 316.0359 +MS$FOCUSED_ION: PRECURSOR_M/Z 316.0347 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2178012.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-1940000000-e27f05b553105c3d3635 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.05 + 138.0283 C5H5F3O+ 1 138.0287 -3.17 + 141.0707 C8H10FO+ 1 141.071 -2.25 + 151.0189 C8H4FO2+ 3 151.019 -0.78 + 162.0112 C9H3FO2+ 3 162.0112 -0.04 + 162.0284 C7H5F3O+ 2 162.0287 -1.8 + 164.0269 C9H5FO2+ 3 164.0268 0.53 + 165.039 C9H5F2N+ 2 165.0385 3.25 + 165.0583 C9H8FNO+ 1 165.0584 -0.61 + 166.0659 C9H9FNO+ 2 166.0663 -2.17 + 167.0737 C12H9N+ 2 167.073 4.24 + 168.0815 C12H10N+ 1 168.0808 4.21 + 169.0332 C8H5F2NO+ 1 169.0334 -1.18 + 170.0534 C9H8F2O+ 2 170.0538 -2.26 + 172.0564 C8H8F2NO+ 2 172.0568 -2.74 + 172.9971 C8H4ClF2+ 2 172.9964 3.77 + 174.0114 C10H3FO2+ 2 174.0112 1.49 + 175.0191 C10H4FO2+ 3 175.019 0.87 + 177.039 C7H6F3NO+ 2 177.0396 -3.14 + 177.0579 C13H7N+ 2 177.0573 3.67 + 182.0175 C9H4F2O2+ 3 182.0174 0.64 + 183.9969 C5H5ClF2NO2+ 2 183.9971 -1.3 + 185.0453 C9H6F3N+ 1 185.0447 3.15 + 185.0644 C9H9F2NO+ 2 185.0647 -1.28 + 188.0268 C11H5FO2+ 3 188.0268 -0.04 + 188.0442 C9H7F3O+ 2 188.0444 -1.07 + 189.0393 C8H6F3NO+ 2 189.0396 -1.77 + 190.0474 C8H7F3NO+ 1 190.0474 -0.07 + 192.0018 C10H2F2O2+ 3 192.0017 0.17 + 195.0487 C10H7F2NO+ 2 195.049 -1.41 + 196.0564 C10H8F2NO+ 2 196.0568 -2.33 + 197.0643 C10H9F2NO+ 2 197.0647 -2.08 + 198.0531 C10H7F3N+ 1 198.0525 3.16 + 200.0082 C9H3F3O2+ 3 200.008 1.31 + 201.0348 C12H6FO2+ 3 201.0346 0.94 + 202.0419 C12H9ClN+ 2 202.0418 0.56 + 204.0018 C11H2F2O2+ 3 204.0017 0.08 + 206.0425 C8H7F3NO2+ 1 206.0423 0.89 + 209.0452 C11H6F3N+ 1 209.0447 2.56 + 212.0081 C10H3F3O2+ 3 212.008 0.74 + 214.0472 C13H6F2N+ 2 214.0463 4.21 + 215.0549 C10H8F3NO+ 2 215.0552 -1.82 + 216.0377 C13H6F2O+ 2 216.0381 -2 + 216.0626 C10H9F3NO+ 2 216.0631 -2.09 + 217.0708 C10H10F3NO+ 2 217.0709 -0.6 + 222.0533 C12H7F3N+ 1 222.0525 3.74 + 224.0082 C11H3F3O2+ 3 224.008 0.99 + 232.0143 C10H6ClF3N+ 1 232.0135 3.14 + 232.0333 C10H9ClF2NO+ 3 232.0335 -0.86 + 235.0611 C13H8F3N+ 1 235.0603 3.15 + 236.0693 C13H9F3N+ 1 236.0682 4.76 + 237.0159 C12H4F3O2+ 3 237.0158 0.43 + 244.0139 C11H6ClF3N+ 2 244.0135 1.35 + 250.0237 C13H5F3O2+ 3 250.0236 0.45 +PK$NUM_PEAK: 54 +PK$PEAK: m/z int. rel.int. + 53.0386 49397.1 732 + 138.0283 9919.2 147 + 141.0707 3775.3 55 + 151.0189 6129.7 90 + 162.0112 9082.4 134 + 162.0284 1726.2 25 + 164.0269 10261.1 152 + 165.039 1453.9 21 + 165.0583 1816.4 26 + 166.0659 14200.8 210 + 167.0737 67404 999 + 168.0815 59768.8 885 + 169.0332 2622.9 38 + 170.0534 3170.3 46 + 172.0564 3113.4 46 + 172.9971 4244.2 62 + 174.0114 8721.2 129 + 175.0191 7262.2 107 + 177.039 2110.3 31 + 177.0579 2379.6 35 + 182.0175 2642.4 39 + 183.9969 2416.5 35 + 185.0453 5007.5 74 + 185.0644 5244.2 77 + 188.0268 22394.3 331 + 188.0442 2434.2 36 + 189.0393 30895.4 457 + 190.0474 2374.6 35 + 192.0018 10614.8 157 + 195.0487 6541.1 96 + 196.0564 5948 88 + 197.0643 14083 208 + 198.0531 2133.5 31 + 200.0082 2970.3 44 + 201.0348 13007 192 + 202.0419 12524 185 + 204.0018 3638.3 53 + 206.0425 1474.2 21 + 209.0452 4784.3 70 + 212.0081 13594.3 201 + 214.0472 3670.7 54 + 215.0549 14736.7 218 + 216.0377 1882.4 27 + 216.0626 12742.7 188 + 217.0708 1525.2 22 + 222.0533 11056.6 163 + 224.0082 42643.8 632 + 232.0143 6066.3 89 + 232.0333 6120.9 90 + 235.0611 2206 32 + 236.0693 3903.3 57 + 237.0159 9356.9 138 + 244.0139 2811.4 41 + 250.0237 7637.7 113 +// diff --git a/UFZ/MSBNK-UFZ-WANA215025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA215025AF82PH.txt new file mode 100644 index 00000000000..5bfad170e22 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA215025AF82PH.txt @@ -0,0 +1,143 @@ +ACCESSION: MSBNK-UFZ-WANA215025AF82PH +RECORD_TITLE: Efavirenz; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Efavirenz +CH$NAME: 6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one +CH$NAME: 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H9ClF3NO2 +CH$EXACT_MASS: 315.027390868 +CH$SMILES: FC(F)(F)C1(OC(=O)NC2=C1C=C(Cl)C=C2)C#CC1CC1 +CH$IUPAC: InChI=1S/C14H9ClF3NO2/c15-9-3-4-11-10(7-9)13(14(16,17)18,21-12(20)19-11)6-5-8-1-2-8/h3-4,7-8H,1-2H2,(H,19,20) +CH$LINK: CAS 1814-69-3 +CH$LINK: PUBCHEM CID:3203 +CH$LINK: INCHIKEY XPOQHMRABVBWPR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3091 +CH$LINK: COMPTOX DTXSID00861416 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.229 min +MS$FOCUSED_ION: BASE_PEAK 316.0359 +MS$FOCUSED_ION: PRECURSOR_M/Z 316.0347 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2178012.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-1920000000-da266c9ab2bad6fce5e3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 0.09 + 138.0282 C5H5F3O+ 2 138.0287 -3.73 + 141.0705 C8H10FO+ 2 141.071 -3.88 + 151.019 C8H4FO2+ 3 151.019 0.43 + 162.0112 C9H3FO2+ 3 162.0112 -0.04 + 162.0282 C7H5F3O+ 2 162.0287 -2.93 + 164.027 C9H5FO2+ 2 164.0268 1.09 + 165.0389 C9H5F2N+ 2 165.0385 2.79 + 165.0581 C9H8FNO+ 2 165.0584 -2.37 + 166.0658 C9H9FNO+ 2 166.0663 -2.63 + 167.0737 C12H9N+ 2 167.073 4.24 + 168.0815 C12H10N+ 1 168.0808 4.4 + 169.0329 C8H5F2NO+ 2 169.0334 -3.07 + 170.0534 C9H8F2O+ 2 170.0538 -1.9 + 171.0485 C11H6FN+ 2 171.0479 3.39 + 172.0567 C8H8F2NO+ 1 172.0568 -1.05 + 172.997 C8H4ClF2+ 2 172.9964 3.15 + 174.0114 C10H3FO2+ 2 174.0112 1.32 + 175.0188 C10H4FO2+ 3 175.019 -0.78 + 177.0395 C7H6F3NO+ 1 177.0396 -0.64 + 177.058 C13H7N+ 2 177.0573 4.1 + 183.9972 C5H5ClF2NO2+ 1 183.9971 0.53 + 184.9972 C6H5ClF3O+ 2 184.9976 -1.72 + 185.0644 C9H9F2NO+ 2 185.0647 -1.53 + 185.9924 C8HF3O2+ 3 185.9923 0.6 + 188.0269 C11H5FO2+ 3 188.0268 0.28 + 188.044 C9H7F3O+ 3 188.0444 -1.8 + 189.0392 C8H6F3NO+ 2 189.0396 -1.85 + 190.0473 C8H7F3NO+ 1 190.0474 -0.79 + 192.0019 C10H2F2O2+ 3 192.0017 0.64 + 195.0488 C10H7F2NO+ 2 195.049 -1.02 + 196.0564 C10H8F2NO+ 2 196.0568 -2.18 + 197.0644 C10H9F2NO+ 2 197.0647 -1.15 + 200.0085 C9H3F3O2+ 2 200.008 2.91 + 200.0273 C9H8ClFNO+ 2 200.0273 -0.21 + 201.0347 C12H6FO2+ 3 201.0346 0.41 + 202.0412 C12H9ClN+ 1 202.0418 -2.99 + 206.0425 C8H7F3NO2+ 1 206.0423 0.97 + 209.0451 C11H6F3N+ 1 209.0447 2.2 + 212.008 C10H3F3O2+ 3 212.008 0.31 + 214.0471 C13H6F2N+ 2 214.0463 3.64 + 215.0548 C10H8F3NO+ 2 215.0552 -2.18 + 216.0381 C13H6F2O+ 2 216.0381 -0.3 + 216.0628 C10H9F3NO+ 2 216.0631 -1.24 + 219.0246 C12H7ClFN+ 3 219.0246 0.39 + 222.053 C12H7F3N+ 1 222.0525 2.43 + 224.0081 C11H3F3O2+ 3 224.008 0.65 + 232.0336 C10H9ClF2NO+ 3 232.0335 0.12 + 237.0158 C12H4F3O2+ 3 237.0158 0.23 +PK$NUM_PEAK: 49 +PK$PEAK: m/z int. rel.int. + 53.0386 41107.9 477 + 138.0282 16939 196 + 141.0705 5120.6 59 + 151.019 5362.6 62 + 162.0112 11962.4 139 + 162.0282 4313.5 50 + 164.027 10907.1 126 + 165.0389 1813.2 21 + 165.0581 2760.1 32 + 166.0658 19608.5 227 + 167.0737 85942.1 999 + 168.0815 36419.7 423 + 169.0329 5943.8 69 + 170.0534 4041.7 46 + 171.0485 1291.2 15 + 172.0567 5446.4 63 + 172.997 4361.8 50 + 174.0114 10555.4 122 + 175.0188 7102.3 82 + 177.0395 2014.6 23 + 177.058 3054.3 35 + 183.9972 2636.1 30 + 184.9972 2723.6 31 + 185.0644 5279 61 + 185.9924 4364.8 50 + 188.0269 20352.5 236 + 188.044 4069.1 47 + 189.0392 35922.7 417 + 190.0473 2781 32 + 192.0019 13135.4 152 + 195.0488 8178.9 95 + 196.0564 10859.7 126 + 197.0644 10807.7 125 + 200.0085 2565 29 + 200.0273 1772 20 + 201.0347 8874.1 103 + 202.0412 5582.7 64 + 206.0425 1450.8 16 + 209.0451 3358.9 39 + 212.008 7234.6 84 + 214.0471 4900.5 56 + 215.0548 10212.6 118 + 216.0381 1722.3 20 + 216.0628 12212.8 141 + 219.0246 1185.3 13 + 222.053 6234 72 + 224.0081 22585.6 262 + 232.0336 2326.8 27 + 237.0158 4890.4 56 +// diff --git a/UFZ/MSBNK-UFZ-WANA215101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA215101AD6CPH.txt new file mode 100644 index 00000000000..4222beb149f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA215101AD6CPH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA215101AD6CPH +RECORD_TITLE: Fluvoxamine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluvoxamine +CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21F3N2O2 +CH$EXACT_MASS: 318.155512572 +CH$SMILES: COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3 +CH$LINK: CAS 3481-84-3 +CH$LINK: PUBCHEM CID:3404 +CH$LINK: INCHIKEY CJOFXWAVKWHTFT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3287 +CH$LINK: COMPTOX DTXSID70860673 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.989 min +MS$FOCUSED_ION: BASE_PEAK 319.1637 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.1628 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 41197488 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0019000000-f84e33b22fa724d4aaf2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0489 C4H7O+ 1 71.0491 -2.83 + 87.0803 C5H11O+ 1 87.0804 -1.5 + 200.0683 C10H9F3N+ 1 200.0682 0.65 + 226.0839 C12H11F3N+ 1 226.0838 0.37 + 228.0997 C12H13F3N+ 1 228.0995 1.25 + 258.1101 C13H15F3NO+ 1 258.11 0.33 + 259.118 C13H16F3NO+ 1 259.1179 0.52 + 260.1256 C13H17F3NO+ 1 260.1257 -0.35 + 319.1627 C15H22F3N2O2+ 1 319.1628 -0.16 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 71.0489 145543.7 54 + 87.0803 39710.6 14 + 200.0683 10782.7 4 + 226.0839 28645.8 10 + 228.0997 10338.9 3 + 258.1101 212427.1 79 + 259.118 40971.9 15 + 260.1256 100869.3 37 + 319.1627 2672693.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA215103B085PH.txt b/UFZ/MSBNK-UFZ-WANA215103B085PH.txt new file mode 100644 index 00000000000..be0e14c927e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA215103B085PH.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-UFZ-WANA215103B085PH +RECORD_TITLE: Fluvoxamine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluvoxamine +CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21F3N2O2 +CH$EXACT_MASS: 318.155512572 +CH$SMILES: COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3 +CH$LINK: CAS 3481-84-3 +CH$LINK: PUBCHEM CID:3404 +CH$LINK: INCHIKEY CJOFXWAVKWHTFT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3287 +CH$LINK: COMPTOX DTXSID70860673 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.989 min +MS$FOCUSED_ION: BASE_PEAK 319.1637 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.1628 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 41197488 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0600-9064000000-418aecab86063ba1d453 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0597 C2H8NO+ 1 62.06 -4.72 + 71.0489 C4H7O+ 1 71.0491 -2.72 + 87.0804 C5H11O+ 1 87.0804 -0.71 + 200.0682 C10H9F3N+ 1 200.0682 0.12 + 226.0839 C12H11F3N+ 1 226.0838 0.43 + 228.0995 C12H13F3N+ 1 228.0995 0.24 + 242.0916 C13H13F3O+ 1 242.0913 1.06 + 244.0947 C12H13F3NO+ 1 244.0944 1.51 + 258.1101 C13H15F3NO+ 1 258.11 0.22 + 259.1181 C13H16F3NO+ 1 259.1179 1.11 + 260.1257 C13H17F3NO+ 1 260.1257 0 + 270.1094 C14H15F3NO+ 1 270.11 -2.2 + 276.1199 C13H17F3NO2+ 1 276.1206 -2.32 + 302.1365 C15H19F3NO2+ 1 302.1362 0.97 + 319.1627 C15H22F3N2O2+ 1 319.1628 -0.16 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 62.0597 45453.6 55 + 71.0489 822219.3 999 + 87.0804 303159.2 368 + 200.0682 72951.1 88 + 226.0839 79338.4 96 + 228.0995 42766.2 51 + 242.0916 12700.6 15 + 244.0947 20325.3 24 + 258.1101 353950.2 430 + 259.1181 82311.2 100 + 260.1257 134026.9 162 + 270.1094 5546.9 6 + 276.1199 8883.8 10 + 302.1365 16538.5 20 + 319.1627 621360.3 754 +// diff --git a/UFZ/MSBNK-UFZ-WANA215105070APH.txt b/UFZ/MSBNK-UFZ-WANA215105070APH.txt new file mode 100644 index 00000000000..156d7b153de --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA215105070APH.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-UFZ-WANA215105070APH +RECORD_TITLE: Fluvoxamine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluvoxamine +CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21F3N2O2 +CH$EXACT_MASS: 318.155512572 +CH$SMILES: COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3 +CH$LINK: CAS 3481-84-3 +CH$LINK: PUBCHEM CID:3404 +CH$LINK: INCHIKEY CJOFXWAVKWHTFT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3287 +CH$LINK: COMPTOX DTXSID70860673 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.989 min +MS$FOCUSED_ION: BASE_PEAK 319.1637 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.1628 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 41197488 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9030000000-58ce0e94a11e8f0dec7f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0597 C2H8NO+ 1 62.06 -4.72 + 71.0489 C4H7O+ 1 71.0491 -2.94 + 87.0804 C5H11O+ 1 87.0804 -0.88 + 172.0363 C8H5F3N+ 1 172.0369 -3 + 199.0603 C10H8F3N+ 1 199.0603 -0.42 + 200.0682 C10H9F3N+ 1 200.0682 0.04 + 224.068 C12H9F3N+ 1 224.0682 -0.87 + 226.0838 C12H11F3N+ 1 226.0838 -0.24 + 227.0916 C12H12F3N+ 1 227.0916 -0.1 + 228.0995 C12H13F3N+ 1 228.0995 0.11 + 242.0914 C13H13F3O+ 1 242.0913 0.43 + 244.0943 C12H13F3NO+ 2 244.0944 -0.37 + 258.11 C13H15F3NO+ 1 258.11 -0.02 + 259.1179 C13H16F3NO+ 1 259.1179 0.05 + 260.1257 C13H17F3NO+ 1 260.1257 0.12 + 270.1103 C14H15F3NO+ 1 270.11 1.19 + 276.1203 C13H17F3NO2+ 1 276.1206 -1.11 + 302.1359 C15H19F3NO2+ 1 302.1362 -1.05 + 319.1627 C15H22F3N2O2+ 1 319.1628 -0.35 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 62.0597 12592.4 24 + 71.0489 511547 999 + 87.0804 197457.5 385 + 172.0363 3125.6 6 + 199.0603 947.4 1 + 200.0682 66001.3 128 + 224.068 1016.6 1 + 226.0838 36676 71 + 227.0916 3903.5 7 + 228.0995 28261.3 55 + 242.0914 6331.7 12 + 244.0943 19634.4 38 + 258.11 38601.7 75 + 259.1179 23955.4 46 + 260.1257 20133.3 39 + 270.1103 1279.4 2 + 276.1203 2560.7 5 + 302.1359 7613.3 14 + 319.1627 18863.8 36 +// diff --git a/UFZ/MSBNK-UFZ-WANA215111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA215111C9CFPH.txt new file mode 100644 index 00000000000..696fad1a1ce --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA215111C9CFPH.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-UFZ-WANA215111C9CFPH +RECORD_TITLE: Fluvoxamine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluvoxamine +CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21F3N2O2 +CH$EXACT_MASS: 318.155512572 +CH$SMILES: COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3 +CH$LINK: CAS 3481-84-3 +CH$LINK: PUBCHEM CID:3404 +CH$LINK: INCHIKEY CJOFXWAVKWHTFT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3287 +CH$LINK: COMPTOX DTXSID70860673 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.985 min +MS$FOCUSED_ION: BASE_PEAK 319.1638 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.1628 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 49229456 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9020000000-18964555adcf4205ba7e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -4.79 + 62.0598 C2H8NO+ 1 62.06 -4.06 + 71.049 C4H7O+ 1 71.0491 -2.32 + 87.0804 C5H11O+ 1 87.0804 -0.71 + 131.0729 C9H9N+ 1 131.073 -0.65 + 172.0369 C8H5F3N+ 1 172.0369 0.19 + 174.0523 C8H7F3N+ 1 174.0525 -1.2 + 185.0575 C10H8F3+ 1 185.0573 1.16 + 198.0527 C10H7F3N+ 1 198.0525 1.01 + 199.0606 C10H8F3N+ 1 199.0603 1.32 + 200.0681 C10H9F3N+ 1 200.0682 -0.2 + 201.0708 C13H10FO+ 1 201.071 -1.3 + 212.0676 C11H9F3N+ 1 212.0682 -2.5 + 214.0836 C11H11F3N+ 1 214.0838 -0.89 + 224.0681 C12H9F3N+ 1 224.0682 -0.36 + 226.0837 C12H11F3N+ 1 226.0838 -0.47 + 227.0931 C14H13NO2+ 1 227.0941 -4.51 + 228.0994 C12H13F3N+ 1 228.0995 -0.25 + 229.1024 C15H14FO+ 2 229.1023 0.45 + 240.0997 C13H13F3N+ 1 240.0995 0.8 + 242.0911 C13H13F3O+ 1 242.0913 -0.93 + 244.0943 C12H13F3NO+ 2 244.0944 -0.2 + 258.1098 C13H15F3NO+ 1 258.11 -0.75 + 259.1173 C13H16F3NO+ 1 259.1179 -2.09 + 260.1255 C13H17F3NO+ 1 260.1257 -0.73 + 272.1253 C14H17F3NO+ 1 272.1257 -1.4 + 302.1353 C15H19F3NO2+ 1 302.1362 -3.04 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 57.0696 90503.6 28 + 62.0598 45010.1 14 + 71.049 3143415 999 + 87.0804 937987.7 298 + 131.0729 13351.7 4 + 172.0369 40803 12 + 174.0523 8520.1 2 + 185.0575 14902.6 4 + 198.0527 17653.4 5 + 199.0606 11223.4 3 + 200.0681 492728.1 156 + 201.0708 14918.6 4 + 212.0676 6436.9 2 + 214.0836 12195.1 3 + 224.0681 7236.3 2 + 226.0837 135327 43 + 227.0931 13634.1 4 + 228.0994 153750.5 48 + 229.1024 6992.1 2 + 240.0997 14136.9 4 + 242.0911 19166.4 6 + 244.0943 169163.6 53 + 258.1098 27262.8 8 + 259.1173 20044.5 6 + 260.1255 13980.4 4 + 272.1253 15296.2 4 + 302.1353 23621.5 7 +// diff --git a/UFZ/MSBNK-UFZ-WANA215113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA215113D9F1PH.txt new file mode 100644 index 00000000000..785692e9fd9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA215113D9F1PH.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-UFZ-WANA215113D9F1PH +RECORD_TITLE: Fluvoxamine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluvoxamine +CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21F3N2O2 +CH$EXACT_MASS: 318.155512572 +CH$SMILES: COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3 +CH$LINK: CAS 3481-84-3 +CH$LINK: PUBCHEM CID:3404 +CH$LINK: INCHIKEY CJOFXWAVKWHTFT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3287 +CH$LINK: COMPTOX DTXSID70860673 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.985 min +MS$FOCUSED_ION: BASE_PEAK 319.1638 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.1628 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 49229456 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9020000000-acd228f870cd516d7a50 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -4.92 + 56.0255 C3H4O+ 1 56.0257 -3 + 57.0696 C4H9+ 1 57.0699 -4.79 + 62.0598 C2H8NO+ 1 62.06 -4 + 71.049 C4H7O+ 1 71.0491 -2.22 + 87.0804 C5H11O+ 1 87.0804 -0.62 + 130.065 C9H8N+ 1 130.0651 -1.25 + 131.0728 C9H9N+ 1 131.073 -0.77 + 132.0807 C9H10N+ 1 132.0808 -0.3 + 159.0417 C8H6F3+ 1 159.0416 0.59 + 172.0368 C8H5F3N+ 1 172.0369 -0.61 + 174.0524 C8H7F3N+ 1 174.0525 -0.85 + 180.0619 C10H8F2N+ 1 180.0619 0.02 + 185.0568 C10H8F3+ 1 185.0573 -2.47 + 186.0529 C9H7F3N+ 1 186.0525 1.84 + 198.0523 C10H7F3N+ 1 198.0525 -0.92 + 199.0602 C10H8F3N+ 1 199.0603 -0.75 + 200.0681 C10H9F3N+ 1 200.0682 -0.28 + 201.0715 C13H10FO+ 2 201.071 2.35 + 209.0565 C12H8F3+ 1 209.0573 -3.46 + 211.0598 C11H8F3N+ 1 211.0603 -2.53 + 211.0734 C12H10F3+ 1 211.0729 2.09 + 212.0678 C11H9F3N+ 1 212.0682 -1.86 + 214.0839 C11H11F3N+ 1 214.0838 0.39 + 226.0837 C12H11F3N+ 1 226.0838 -0.4 + 228.0994 C12H13F3N+ 1 228.0995 -0.05 + 240.0997 C13H13F3N+ 1 240.0995 0.8 + 244.0944 C12H13F3NO+ 2 244.0944 -0.08 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 55.054 128164.6 97 + 56.0255 3458.9 2 + 57.0696 35889.7 27 + 62.0598 15230.8 11 + 71.049 1312831.4 999 + 87.0804 264716.2 201 + 130.065 7359.9 5 + 131.0728 23189.1 17 + 132.0807 3584 2 + 159.0417 6398.9 4 + 172.0368 28927.7 22 + 174.0524 2656 2 + 180.0619 17601.9 13 + 185.0568 7803.1 5 + 186.0529 6611.9 5 + 198.0523 17328.4 13 + 199.0602 3237.4 2 + 200.0681 215296.7 163 + 201.0715 11603.8 8 + 209.0565 2820.2 2 + 211.0598 4464.6 3 + 211.0734 2993.4 2 + 212.0678 5408.6 4 + 214.0839 7782.1 5 + 226.0837 42094.8 32 + 228.0994 52148.9 39 + 240.0997 10165.7 7 + 244.0944 79845 60 +// diff --git a/UFZ/MSBNK-UFZ-WANA2151155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2151155BE0PH.txt new file mode 100644 index 00000000000..405716d59fb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2151155BE0PH.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-UFZ-WANA2151155BE0PH +RECORD_TITLE: Fluvoxamine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluvoxamine +CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21F3N2O2 +CH$EXACT_MASS: 318.155512572 +CH$SMILES: COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3 +CH$LINK: CAS 3481-84-3 +CH$LINK: PUBCHEM CID:3404 +CH$LINK: INCHIKEY CJOFXWAVKWHTFT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3287 +CH$LINK: COMPTOX DTXSID70860673 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.985 min +MS$FOCUSED_ION: BASE_PEAK 319.1638 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.1628 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 49229456 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9110000000-ba8f9dee86fe14a81be7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -4.64 + 56.0254 C3H4O+ 1 56.0257 -4.77 + 57.0697 C4H9+ 1 57.0699 -3.92 + 62.0598 C2H8NO+ 1 62.06 -3.39 + 71.049 C4H7O+ 1 71.0491 -2 + 87.0804 C5H11O+ 1 87.0804 -0.36 + 130.0651 C9H8N+ 1 130.0651 0.04 + 131.0729 C9H9N+ 1 131.073 -0.19 + 132.0812 C9H10N+ 1 132.0808 3.17 + 159.0414 C8H6F3+ 1 159.0416 -1.62 + 172.0368 C8H5F3N+ 1 172.0369 -0.43 + 174.0523 C8H7F3N+ 1 174.0525 -1.47 + 180.0619 C10H8F2N+ 1 180.0619 0.02 + 185.0569 C10H8F3+ 1 185.0573 -1.72 + 186.0526 C9H7F3N+ 1 186.0525 0.28 + 198.0526 C10H7F3N+ 1 198.0525 0.31 + 199.0605 C10H8F3N+ 1 199.0603 0.78 + 200.0682 C10H9F3N+ 1 200.0682 0.1 + 211.0608 C11H8F3N+ 1 211.0603 2.32 + 212.0683 C11H9F3N+ 1 212.0682 0.45 + 214.0838 C11H11F3N+ 1 214.0838 -0.11 + 224.0674 C12H9F3N+ 1 224.0682 -3.28 + 226.0838 C12H11F3N+ 1 226.0838 -0.07 + 228.0993 C12H13F3N+ 1 228.0995 -0.59 + 240.1003 C13H13F3N+ 1 240.0995 3.41 + 244.0944 C12H13F3NO+ 2 244.0944 -0.02 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 55.054 89486.5 120 + 56.0254 2133.6 2 + 57.0697 20473.8 27 + 62.0598 9105.2 12 + 71.049 743659.2 999 + 87.0804 94533.6 126 + 130.0651 17425.5 23 + 131.0729 32736.4 43 + 132.0812 2350.2 3 + 159.0414 7984.2 10 + 172.0368 26577.3 35 + 174.0523 3058.7 4 + 180.0619 27508.9 36 + 185.0569 5159.7 6 + 186.0526 3703.8 4 + 198.0526 16588.8 22 + 199.0605 2388.5 3 + 200.0682 117021.4 157 + 211.0608 5896.3 7 + 212.0683 4242 5 + 214.0838 5456.6 7 + 224.0674 3275.9 4 + 226.0838 19374.8 26 + 228.0993 19349.7 25 + 240.1003 4228.4 5 + 244.0944 31714 42 +// diff --git a/UFZ/MSBNK-UFZ-WANA2151213166PH.txt b/UFZ/MSBNK-UFZ-WANA2151213166PH.txt new file mode 100644 index 00000000000..a0964dc9748 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2151213166PH.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-UFZ-WANA2151213166PH +RECORD_TITLE: Fluvoxamine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluvoxamine +CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21F3N2O2 +CH$EXACT_MASS: 318.155512572 +CH$SMILES: COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3 +CH$LINK: CAS 3481-84-3 +CH$LINK: PUBCHEM CID:3404 +CH$LINK: INCHIKEY CJOFXWAVKWHTFT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3287 +CH$LINK: COMPTOX DTXSID70860673 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.950 min +MS$FOCUSED_ION: BASE_PEAK 319.1637 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.1628 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 94429984 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9210000000-35833508e6005d479f33 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0384 C4H5+ 1 53.0386 -4.08 + 55.054 C4H7+ 1 55.0542 -4.31 + 56.0256 C3H4O+ 1 56.0257 -1.72 + 71.049 C4H7O+ 1 71.0491 -1.69 + 87.0804 C5H11O+ 1 87.0804 0.09 + 130.0651 C9H8N+ 1 130.0651 -0.53 + 131.0729 C9H9N+ 1 131.073 -0.41 + 145.0259 C7H4F3+ 1 145.026 -0.71 + 159.0416 C8H6F3+ 1 159.0416 -0.26 + 165.0514 C10H7F2+ 2 165.051 2.4 + 171.0418 C9H6F3+ 1 171.0416 0.96 + 172.037 C8H5F3N+ 1 172.0369 0.62 + 173.0314 C7H4F3N2+ 1 173.0321 -4.22 + 180.0619 C10H8F2N+ 1 180.0619 -0.29 + 183.0415 C10H6F3+ 1 183.0416 -0.59 + 185.0446 C9H6F3N+ 1 185.0447 -0.64 + 185.0577 C10H8F3+ 1 185.0573 2.48 + 186.0527 C9H7F3N+ 1 186.0525 1.18 + 198.0526 C10H7F3N+ 1 198.0525 0.47 + 200.0682 C10H9F3N+ 1 200.0682 0.17 + 211.0606 C11H8F3N+ 1 211.0603 1.4 + 212.0679 C11H9F3N+ 1 212.0682 -1.05 + 214.084 C11H11F3N+ 1 214.0838 0.97 + 224.0684 C12H9F3N+ 1 224.0682 0.99 + 226.0841 C12H11F3N+ 1 226.0838 1.27 + 228.0984 C12H13F3N+ 1 228.0995 -4.68 + 244.0949 C12H13F3NO+ 1 244.0944 2.05 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 53.0384 80448.5 13 + 55.054 968362.3 158 + 56.0256 47205.9 7 + 71.049 6109759.5 999 + 87.0804 480596.5 78 + 130.0651 293818.6 48 + 131.0729 474322.8 77 + 145.0259 75323 12 + 159.0416 71430.8 11 + 165.0514 52050.8 8 + 171.0418 79268 12 + 172.037 365331.1 59 + 173.0314 70730.8 11 + 180.0619 325295 53 + 183.0415 70857.1 11 + 185.0446 90616 14 + 185.0577 55494.4 9 + 186.0527 80076.1 13 + 198.0526 216415.4 35 + 200.0682 785105.3 128 + 211.0606 72791.3 11 + 212.0679 59769.1 9 + 214.084 38284.5 6 + 224.0684 41447.8 6 + 226.0841 139728 22 + 228.0984 59282.6 9 + 244.0949 106610.4 17 +// diff --git a/UFZ/MSBNK-UFZ-WANA2151237762PH.txt b/UFZ/MSBNK-UFZ-WANA2151237762PH.txt new file mode 100644 index 00000000000..303e7feb26e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2151237762PH.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-UFZ-WANA2151237762PH +RECORD_TITLE: Fluvoxamine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluvoxamine +CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21F3N2O2 +CH$EXACT_MASS: 318.155512572 +CH$SMILES: COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3 +CH$LINK: CAS 3481-84-3 +CH$LINK: PUBCHEM CID:3404 +CH$LINK: INCHIKEY CJOFXWAVKWHTFT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3287 +CH$LINK: COMPTOX DTXSID70860673 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.950 min +MS$FOCUSED_ION: BASE_PEAK 319.1637 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.1628 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 94429984 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9400000000-cbaf3e702f98bcf70d08 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0383 C4H5+ 1 53.0386 -4.29 + 55.054 C4H7+ 1 55.0542 -3.89 + 56.0254 C3H4O+ 1 56.0257 -4.17 + 71.049 C4H7O+ 1 71.0491 -1.37 + 87.0805 C5H11O+ 1 87.0804 0.27 + 130.0652 C9H8N+ 1 130.0651 0.41 + 131.073 C9H9N+ 1 131.073 0.06 + 145.0259 C7H4F3+ 1 145.026 -0.29 + 159.0415 C8H6F3+ 1 159.0416 -0.74 + 165.0512 C10H7F2+ 1 165.051 0.93 + 171.042 C9H6F3+ 1 171.0416 2.47 + 172.0369 C8H5F3N+ 1 172.0369 0.44 + 173.0321 C7H4F3N2+ 1 173.0321 0.01 + 180.0622 C10H8F2N+ 1 180.0619 1.32 + 183.0418 C10H6F3+ 1 183.0416 1.25 + 185.0455 C9H6F3N+ 1 185.0447 4.23 + 185.0568 C10H8F3+ 1 185.0573 -2.39 + 186.0523 C9H7F3N+ 1 186.0525 -0.87 + 198.0526 C10H7F3N+ 1 198.0525 0.7 + 200.0683 C10H9F3N+ 1 200.0682 0.48 + 211.0604 C11H8F3N+ 1 211.0603 0.17 + 212.068 C11H9F3N+ 1 212.0682 -0.62 + 226.0837 C12H11F3N+ 1 226.0838 -0.29 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 53.0383 49313.8 14 + 55.054 720567.3 219 + 56.0254 63374.3 19 + 71.049 3286285.8 999 + 87.0805 188954.6 57 + 130.0652 358568.4 109 + 131.073 284287.7 86 + 145.0259 231075.2 70 + 159.0415 65442.9 19 + 165.0512 59144.6 17 + 171.042 86440 26 + 172.0369 226620.1 68 + 173.0321 101860.4 30 + 180.0622 210591.7 64 + 183.0418 66194.8 20 + 185.0455 63450.5 19 + 185.0568 24203.7 7 + 186.0523 66178.3 20 + 198.0526 138343.4 42 + 200.0683 302640.7 91 + 211.0604 47728.9 14 + 212.068 36406.7 11 + 226.0837 44302.1 13 +// diff --git a/UFZ/MSBNK-UFZ-WANA215125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA215125AF82PH.txt new file mode 100644 index 00000000000..f304840dc24 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA215125AF82PH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA215125AF82PH +RECORD_TITLE: Fluvoxamine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluvoxamine +CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H21F3N2O2 +CH$EXACT_MASS: 318.155512572 +CH$SMILES: COCCCCC(=NOCCN)C1=CC=C(C=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C15H21F3N2O2/c1-21-10-3-2-4-14(20-22-11-9-19)12-5-7-13(8-6-12)15(16,17)18/h5-8H,2-4,9-11,19H2,1H3 +CH$LINK: CAS 3481-84-3 +CH$LINK: PUBCHEM CID:3404 +CH$LINK: INCHIKEY CJOFXWAVKWHTFT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3287 +CH$LINK: COMPTOX DTXSID70860673 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.950 min +MS$FOCUSED_ION: BASE_PEAK 319.1637 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.1628 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 94429984 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9500000000-7f3cd1c625427ce7c870 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0384 C4H5+ 1 53.0386 -3.43 + 55.054 C4H7+ 1 55.0542 -4.31 + 56.0255 C3H4O+ 1 56.0257 -3.63 + 71.049 C4H7O+ 1 71.0491 -1.37 + 87.0805 C5H11O+ 1 87.0804 0.18 + 130.0651 C9H8N+ 1 130.0651 -0.3 + 131.0731 C9H9N+ 1 131.073 0.87 + 145.026 C7H4F3+ 1 145.026 0.34 + 159.0416 C8H6F3+ 1 159.0416 -0.16 + 165.051 C10H7F2+ 1 165.051 0.09 + 171.0411 C9H6F3+ 1 171.0416 -3.06 + 172.037 C8H5F3N+ 1 172.0369 0.97 + 173.0319 C7H4F3N2+ 1 173.0321 -1.48 + 180.0623 C10H8F2N+ 2 180.0619 1.83 + 186.0522 C9H7F3N+ 1 186.0525 -1.45 + 198.0528 C10H7F3N+ 1 198.0525 1.24 + 200.0683 C10H9F3N+ 1 200.0682 0.63 + 226.0847 C12H11F3N+ 1 226.0838 3.83 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 53.0384 34188.9 25 + 55.054 377409.5 282 + 56.0255 56198.1 42 + 71.049 1334209.5 999 + 87.0805 67529.4 50 + 130.0651 264845.2 198 + 131.0731 120692.2 90 + 145.026 261778.2 196 + 159.0416 57855.9 43 + 165.051 32108.7 24 + 171.0411 33498.9 25 + 172.037 107512.7 80 + 173.0319 40374.9 30 + 180.0623 80871.3 60 + 186.0522 35637.9 26 + 198.0528 65984.3 49 + 200.0683 98496.3 73 + 226.0847 26836.6 20 +// diff --git a/UFZ/MSBNK-UFZ-WANA215201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA215201AD6CPH.txt new file mode 100644 index 00000000000..e69f23bd300 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA215201AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA215201AD6CPH +RECORD_TITLE: Hydroxychloroquine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Hydroxychloroquine +CH$NAME: 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H26ClN3O +CH$EXACT_MASS: 335.176440132 +CH$SMILES: CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1 +CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) +CH$LINK: CAS 747-36-4 +CH$LINK: CHEBI 5801 +CH$LINK: KEGG C07043 +CH$LINK: PUBCHEM CID:3652 +CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3526 +CH$LINK: COMPTOX DTXSID8023135 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-350 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.806 min +MS$FOCUSED_ION: BASE_PEAK 157.0355 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.1837 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1383088.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0009000000-9a16ec36b4965ad63c6e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 336.1846 C18H27ClN3O+ 1 336.1837 2.5 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 336.1846 121811.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA215203B085PH.txt b/UFZ/MSBNK-UFZ-WANA215203B085PH.txt new file mode 100644 index 00000000000..b9514732002 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA215203B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA215203B085PH +RECORD_TITLE: Hydroxychloroquine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Hydroxychloroquine +CH$NAME: 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H26ClN3O +CH$EXACT_MASS: 335.176440132 +CH$SMILES: CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1 +CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) +CH$LINK: CAS 747-36-4 +CH$LINK: CHEBI 5801 +CH$LINK: KEGG C07043 +CH$LINK: PUBCHEM CID:3652 +CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3526 +CH$LINK: COMPTOX DTXSID8023135 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-350 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.806 min +MS$FOCUSED_ION: BASE_PEAK 157.0355 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.1837 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1383088.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0009000000-899bbf2f9f1804b76240 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 336.1845 C18H27ClN3O+ 1 336.1837 2.32 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 336.1845 59664.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA215205070APH.txt b/UFZ/MSBNK-UFZ-WANA215205070APH.txt new file mode 100644 index 00000000000..08ced64ed58 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA215205070APH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA215205070APH +RECORD_TITLE: Hydroxychloroquine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Hydroxychloroquine +CH$NAME: 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H26ClN3O +CH$EXACT_MASS: 335.176440132 +CH$SMILES: CCN(CCO)CCCC(C)NC1=C2C=CC(Cl)=CC2=NC=C1 +CH$IUPAC: InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21) +CH$LINK: CAS 747-36-4 +CH$LINK: CHEBI 5801 +CH$LINK: KEGG C07043 +CH$LINK: PUBCHEM CID:3652 +CH$LINK: INCHIKEY XXSMGPRMXLTPCZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3526 +CH$LINK: COMPTOX DTXSID8023135 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-350 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.806 min +MS$FOCUSED_ION: BASE_PEAK 157.0355 +MS$FOCUSED_ION: PRECURSOR_M/Z 336.1837 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1383088.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000b-0197000000-0d5000738be80e6ab192 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 158.1548 C6H23ClN2+ 1 158.1544 2.09 + 247.1003 C14H16ClN2+ 2 247.0997 2.78 + 336.1844 C18H27ClN3O+ 1 336.1837 2.14 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 158.1548 2498.2 153 + 247.1003 16310.4 999 + 336.1844 13443.5 823 +// diff --git a/UFZ/MSBNK-UFZ-WANA215401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA215401AD6CPH.txt new file mode 100644 index 00000000000..2e3f467d60d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA215401AD6CPH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA215401AD6CPH +RECORD_TITLE: L-Thyroxine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: L-Thyroxine +CH$NAME: Levothyroxine +CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H11I4NO4 +CH$EXACT_MASS: 776.686699832 +CH$SMILES: N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O +CH$IUPAC: InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 +CH$LINK: CAS 51-48-9 +CH$LINK: CHEBI 58448 +CH$LINK: KEGG D08125 +CH$LINK: PUBCHEM CID:5819 +CH$LINK: INCHIKEY XUIIKFGFIJCVMT-LBPRGKRZSA-N +CH$LINK: CHEMSPIDER 5614 +CH$LINK: COMPTOX DTXSID8023214 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-790 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.023 min +MS$FOCUSED_ION: BASE_PEAK 322.0676 +MS$FOCUSED_ION: PRECURSOR_M/Z 777.694 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3408372.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0000000900-b6596562f929dc5c358a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 731.6884 C14H10I4NO2+ 1 731.6885 -0.12 + 777.6942 C15H12I4NO4+ 1 777.694 0.33 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 731.6884 6496 113 + 777.6942 57101.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA215403B085PH.txt b/UFZ/MSBNK-UFZ-WANA215403B085PH.txt new file mode 100644 index 00000000000..aa898c42f99 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA215403B085PH.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-UFZ-WANA215403B085PH +RECORD_TITLE: L-Thyroxine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: L-Thyroxine +CH$NAME: Levothyroxine +CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H11I4NO4 +CH$EXACT_MASS: 776.686699832 +CH$SMILES: N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O +CH$IUPAC: InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 +CH$LINK: CAS 51-48-9 +CH$LINK: CHEBI 58448 +CH$LINK: KEGG D08125 +CH$LINK: PUBCHEM CID:5819 +CH$LINK: INCHIKEY XUIIKFGFIJCVMT-LBPRGKRZSA-N +CH$LINK: CHEMSPIDER 5614 +CH$LINK: COMPTOX DTXSID8023214 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-790 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.023 min +MS$FOCUSED_ION: BASE_PEAK 322.0676 +MS$FOCUSED_ION: PRECURSOR_M/Z 777.694 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3408372.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0000002900-3d3c5d86a2fceb7c2b1f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 350.9746 C14H10INO2+ 1 350.9751 -1.36 + 379.9535 C15H9IO4+ 1 379.954 -1.29 + 386.8375 C8H5I2O2+ 1 386.8374 0.49 + 464.8472 C13H7I2O3+ 1 464.8479 -1.51 + 488.8471 C15H7I2O3+ 1 488.8479 -1.71 + 576.7636 C13H8I3O2+ 1 576.7653 -2.92 + 604.7829 C14H10I3NO2+ 1 604.784 -1.92 + 633.762 C15H9I3O4+ 1 633.763 -1.46 + 718.6577 C13H7I4O3+ 1 718.6569 1.15 + 731.6884 C14H10I4NO2+ 1 731.6885 -0.2 + 760.667 C15H9I4O4+ 1 760.6674 -0.59 + 777.693 C15H12I4NO4+ 1 777.694 -1.32 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 350.9746 1243.2 6 + 379.9535 10193.1 55 + 386.8375 1206.4 6 + 464.8472 2833.4 15 + 488.8471 1247.4 6 + 576.7636 2667 14 + 604.7829 4829.5 26 + 633.762 59834.4 323 + 718.6577 6051.9 32 + 731.6884 184716.4 999 + 760.667 5513.8 29 + 777.693 21926.3 118 +// diff --git a/UFZ/MSBNK-UFZ-WANA215405070APH.txt b/UFZ/MSBNK-UFZ-WANA215405070APH.txt new file mode 100644 index 00000000000..a87705cc0b0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA215405070APH.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-UFZ-WANA215405070APH +RECORD_TITLE: L-Thyroxine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: L-Thyroxine +CH$NAME: Levothyroxine +CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H11I4NO4 +CH$EXACT_MASS: 776.686699832 +CH$SMILES: N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O +CH$IUPAC: InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 +CH$LINK: CAS 51-48-9 +CH$LINK: CHEBI 58448 +CH$LINK: KEGG D08125 +CH$LINK: PUBCHEM CID:5819 +CH$LINK: INCHIKEY XUIIKFGFIJCVMT-LBPRGKRZSA-N +CH$LINK: CHEMSPIDER 5614 +CH$LINK: COMPTOX DTXSID8023214 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-790 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.023 min +MS$FOCUSED_ION: BASE_PEAK 322.0676 +MS$FOCUSED_ION: PRECURSOR_M/Z 777.694 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3408372.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f89-0007006900-ab3d00abad62e0c9e9a9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 350.9755 C14H10INO2+ 1 350.9751 1.33 + 358.8427 C7H5I2O+ 1 358.8424 0.83 + 379.9544 C15H9IO4+ 1 379.954 1.04 + 464.8482 C13H7I2O3+ 1 464.8479 0.66 + 488.8472 C15H7I2O3+ 1 488.8479 -1.4 + 506.8582 C15H9I2O4+ 1 506.8585 -0.51 + 576.7654 C13H8I3O2+ 1 576.7653 0.26 + 604.784 C14H10I3NO2+ 1 604.784 -0.1 + 633.7631 C15H9I3O4+ 1 633.763 0.27 + 718.6596 C13H7I4O3+ 1 718.6569 3.78 + 731.6895 C14H10I4NO2+ 1 731.6885 1.39 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 350.9755 53944.7 446 + 358.8427 1748.9 14 + 379.9544 51758.4 428 + 464.8482 4211.5 34 + 488.8472 4175.7 34 + 506.8582 4635.1 38 + 576.7654 8994 74 + 604.784 71671 592 + 633.7631 21813 180 + 718.6596 6622.4 54 + 731.6895 120751.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA215411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA215411C9CFPH.txt new file mode 100644 index 00000000000..8dfcdc83058 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA215411C9CFPH.txt @@ -0,0 +1,141 @@ +ACCESSION: MSBNK-UFZ-WANA215411C9CFPH +RECORD_TITLE: L-Thyroxine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: L-Thyroxine +CH$NAME: Levothyroxine +CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H11I4NO4 +CH$EXACT_MASS: 776.686699832 +CH$SMILES: N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O +CH$IUPAC: InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 +CH$LINK: CAS 51-48-9 +CH$LINK: CHEBI 58448 +CH$LINK: KEGG D08125 +CH$LINK: PUBCHEM CID:5819 +CH$LINK: INCHIKEY XUIIKFGFIJCVMT-LBPRGKRZSA-N +CH$LINK: CHEMSPIDER 5614 +CH$LINK: COMPTOX DTXSID8023214 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-790 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.101 min +MS$FOCUSED_ION: BASE_PEAK 777.6962 +MS$FOCUSED_ION: PRECURSOR_M/Z 777.694 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8076690 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0uk9-0019201000-0df0ab45f21f8039c029 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.0497 C7H6N+ 1 104.0495 2.16 + 117.0576 C8H7N+ 1 117.0573 2.49 + 118.0653 C8H8N+ 1 118.0651 1.43 + 169.0647 C12H9O+ 1 169.0648 -0.27 + 179.0483 C13H7O+ 1 179.0491 -4.81 + 181.0652 C13H9O+ 1 181.0648 2.34 + 196.0759 C13H10NO+ 1 196.0757 1.24 + 197.0602 C13H9O2+ 1 197.0597 2.29 + 216.9514 C7H6I+ 1 216.9509 2.29 + 223.0633 C14H9NO2+ 1 223.0628 2.15 + 224.0716 C14H10NO2+ 1 224.0706 4.47 + 225.0553 C14H9O3+ 1 225.0546 3.19 + 232.9463 C7H6IO+ 1 232.9458 2.03 + 242.9547 C8H6IN+ 1 242.9539 3.25 + 243.9621 C8H7IN+ 1 243.9618 1.43 + 253.0501 C15H9O4+ 1 253.0495 2.23 + 259.9572 C8H7INO+ 1 259.9567 2.14 + 295.9698 C12H9IO+ 1 295.9693 1.72 + 309.9491 C12H7IO2+ 1 309.9485 1.72 + 322.9569 C13H8IO2+ 1 322.9564 1.54 + 323.9648 C13H9IO2+ 1 323.9642 1.78 + 333.949 C14H7IO2+ 1 333.9485 1.3 + 335.9644 C14H9IO2+ 1 335.9642 0.57 + 336.9364 C13H6IO3+ 1 336.9356 2.19 + 337.944 C13H7IO3+ 1 337.9434 1.69 + 345.8352 C6H4I2O+ 1 345.8346 1.72 + 349.9677 C14H9INO2+ 1 349.9673 1.3 + 350.9754 C14H10INO2+ 1 350.9751 0.91 + 351.9607 C14H9IO3+ 1 351.9591 4.7 + 358.8433 C7H5I2O+ 1 358.8424 2.42 + 360.8219 C6H3I2O2+ 1 360.8217 0.58 + 378.9462 C15H8IO4+ 1 378.9462 0.03 + 379.9542 C15H9IO4+ 1 379.954 0.47 + 386.8383 C8H5I2O2+ 1 386.8374 2.39 + 432.8587 C13H7I2O+ 1 432.8581 1.46 + 448.8532 C13H7I2O2+ 1 448.853 0.42 + 449.8601 C13H8I2O2+ 1 449.8608 -1.51 + 450.8685 C13H9I2O2+ 1 450.8687 -0.31 + 476.8712 C14H9I2NO2+ 1 476.8717 -1.12 + 478.8637 C14H9I2O3+ 1 478.8636 0.18 + 488.8471 C15H7I2O3+ 1 488.8479 -1.6 + 576.7652 C13H8I3O2+ 1 576.7653 -0.22 + 577.7723 C13H9I3O2+ 1 577.7731 -1.51 + 604.7836 C14H10I3NO2+ 1 604.784 -0.65 + 633.7598 C15H9I3O4+ 1 633.763 -4.9 + 718.6563 C13H7I4O3+ 1 718.6569 -0.84 + 731.6888 C14H10I4NO2+ 1 731.6885 0.37 +PK$NUM_PEAK: 47 +PK$PEAK: m/z int. rel.int. + 104.0497 1770.5 8 + 117.0576 17284.2 81 + 118.0653 5816.2 27 + 169.0647 1951.1 9 + 179.0483 901.5 4 + 181.0652 2586.8 12 + 196.0759 6205.6 29 + 197.0602 16084.7 75 + 216.9514 17089 80 + 223.0633 36568.3 172 + 224.0716 21231 100 + 225.0553 2151.9 10 + 232.9463 21095.3 99 + 242.9547 5340 25 + 243.9621 3679.2 17 + 253.0501 8657.1 40 + 259.9572 27139.5 128 + 295.9698 1599.6 7 + 309.9491 44304.7 209 + 322.9569 42849 202 + 323.9648 159973.3 755 + 333.949 5661.3 26 + 335.9644 15141.3 71 + 336.9364 7318.6 34 + 337.944 35117.2 165 + 345.8352 17696.5 83 + 349.9677 32310.7 152 + 350.9754 211439.3 999 + 351.9607 26293 124 + 358.8433 6511.4 30 + 360.8219 10611.8 50 + 378.9462 5716.7 27 + 379.9542 61735.6 291 + 386.8383 1032.9 4 + 432.8587 7739.5 36 + 448.8532 33644.8 158 + 449.8601 14003.7 66 + 450.8685 60764.5 287 + 476.8712 18943.5 89 + 478.8637 11608.1 54 + 488.8471 10617.1 50 + 576.7652 42900.8 202 + 577.7723 25130.9 118 + 604.7836 128242 605 + 633.7598 3532.2 16 + 718.6563 3184.4 15 + 731.6888 37282.8 176 +// diff --git a/UFZ/MSBNK-UFZ-WANA215413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA215413D9F1PH.txt new file mode 100644 index 00000000000..7447756aa7a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA215413D9F1PH.txt @@ -0,0 +1,131 @@ +ACCESSION: MSBNK-UFZ-WANA215413D9F1PH +RECORD_TITLE: L-Thyroxine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: L-Thyroxine +CH$NAME: Levothyroxine +CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H11I4NO4 +CH$EXACT_MASS: 776.686699832 +CH$SMILES: N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O +CH$IUPAC: InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 +CH$LINK: CAS 51-48-9 +CH$LINK: CHEBI 58448 +CH$LINK: KEGG D08125 +CH$LINK: PUBCHEM CID:5819 +CH$LINK: INCHIKEY XUIIKFGFIJCVMT-LBPRGKRZSA-N +CH$LINK: CHEMSPIDER 5614 +CH$LINK: COMPTOX DTXSID8023214 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-790 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.101 min +MS$FOCUSED_ION: BASE_PEAK 777.6962 +MS$FOCUSED_ION: PRECURSOR_M/Z 777.694 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8076690 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0129100000-3b96b751f0c2680296c2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.0498 C7H6N+ 1 104.0495 3.11 + 117.0579 C8H7N+ 1 117.0573 4.7 + 118.0655 C8H8N+ 1 118.0651 2.92 + 169.0656 C12H9O+ 1 169.0648 4.69 + 179.0494 C13H7O+ 1 179.0491 1.58 + 196.0764 C13H10NO+ 1 196.0757 3.58 + 197.0604 C13H9O2+ 1 197.0597 3.45 + 216.9517 C7H6I+ 1 216.9509 3.83 + 223.0636 C14H9NO2+ 1 223.0628 3.59 + 224.0713 C14H10NO2+ 1 224.0706 3.31 + 225.0547 C14H9O3+ 1 225.0546 0.21 + 232.9466 C7H6IO+ 1 232.9458 3.4 + 242.9541 C8H6IN+ 1 242.9539 0.55 + 243.9617 C8H7IN+ 1 243.9618 -0.19 + 253.0505 C15H9O4+ 1 253.0495 3.97 + 259.9577 C8H7INO+ 1 259.9567 3.78 + 295.9704 C12H9IO+ 1 295.9693 3.99 + 309.9492 C12H7IO2+ 1 309.9485 2.31 + 322.9572 C13H8IO2+ 1 322.9564 2.58 + 323.965 C13H9IO2+ 1 323.9642 2.63 + 333.9495 C14H7IO2+ 1 333.9485 2.85 + 335.9642 C14H9IO2+ 1 335.9642 -0.06 + 336.9369 C13H6IO3+ 1 336.9356 3.72 + 337.9441 C13H7IO3+ 1 337.9434 2.05 + 345.8353 C6H4I2O+ 1 345.8346 2.07 + 349.9679 C14H9INO2+ 1 349.9673 1.82 + 350.9513 C14H8IO3+ 1 350.9513 0.14 + 350.9758 C14H10INO2+ 1 350.9751 2.13 + 351.9599 C14H9IO3+ 1 351.9591 2.27 + 360.8229 C6H3I2O2+ 1 360.8217 3.37 + 378.9461 C15H8IO4+ 1 378.9462 -0.3 + 379.9555 C15H9IO4+ 1 379.954 3.93 + 432.8592 C13H7I2O+ 1 432.8581 2.59 + 448.8531 C13H7I2O2+ 1 448.853 0.22 + 449.8607 C13H8I2O2+ 1 449.8608 -0.35 + 450.8688 C13H9I2O2+ 1 450.8687 0.43 + 476.8709 C14H9I2NO2+ 1 476.8717 -1.83 + 478.8624 C14H9I2O3+ 1 478.8636 -2.37 + 488.8481 C15H7I2O3+ 1 488.8479 0.28 + 576.7651 C13H8I3O2+ 1 576.7653 -0.33 + 577.7757 C13H9I3O2+ 1 577.7731 4.51 + 604.7843 C14H10I3NO2+ 1 604.784 0.46 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 104.0498 1602.1 21 + 117.0579 10470.6 142 + 118.0655 3304.6 45 + 169.0656 5322.9 72 + 179.0494 1687 23 + 196.0764 9918.1 135 + 197.0604 17700.9 241 + 216.9517 7804.6 106 + 223.0636 20709.6 282 + 224.0713 10834.4 147 + 225.0547 2144.8 29 + 232.9466 8969.1 122 + 242.9541 2416 32 + 243.9617 1618 22 + 253.0505 1649.9 22 + 259.9577 24316.8 332 + 295.9704 2171 29 + 309.9492 25081 342 + 322.9572 42364 578 + 323.965 73156 999 + 333.9495 3992.1 54 + 335.9642 3569.8 48 + 336.9369 9851.9 134 + 337.9441 12315.9 168 + 345.8353 7370.2 100 + 349.9679 15809.3 215 + 350.9513 5092 69 + 350.9758 47912 654 + 351.9599 5267.8 71 + 360.8229 3857.6 52 + 378.9461 2093.3 28 + 379.9555 7022 95 + 432.8592 2402.9 32 + 448.8531 10186.1 139 + 449.8607 5342.7 72 + 450.8688 15375.4 209 + 476.8709 7756.7 105 + 478.8624 2027.7 27 + 488.8481 2427.6 33 + 576.7651 14361.7 196 + 577.7757 2047 27 + 604.7843 10585.8 144 +// diff --git a/UFZ/MSBNK-UFZ-WANA2154155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2154155BE0PH.txt new file mode 100644 index 00000000000..3ac388e8112 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2154155BE0PH.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-UFZ-WANA2154155BE0PH +RECORD_TITLE: L-Thyroxine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: L-Thyroxine +CH$NAME: Levothyroxine +CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H11I4NO4 +CH$EXACT_MASS: 776.686699832 +CH$SMILES: N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O +CH$IUPAC: InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 +CH$LINK: CAS 51-48-9 +CH$LINK: CHEBI 58448 +CH$LINK: KEGG D08125 +CH$LINK: PUBCHEM CID:5819 +CH$LINK: INCHIKEY XUIIKFGFIJCVMT-LBPRGKRZSA-N +CH$LINK: CHEMSPIDER 5614 +CH$LINK: COMPTOX DTXSID8023214 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-790 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.101 min +MS$FOCUSED_ION: BASE_PEAK 777.6962 +MS$FOCUSED_ION: PRECURSOR_M/Z 777.694 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8076690 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0439000000-cbca2444852ffb351245 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 117.0577 C8H7N+ 1 117.0573 3.27 + 118.0656 C8H8N+ 1 118.0651 4.02 + 169.0655 C12H9O+ 1 169.0648 4.15 + 181.0647 C13H9O+ 1 181.0648 -0.44 + 196.0762 C13H10NO+ 1 196.0757 2.65 + 197.0604 C13H9O2+ 1 197.0597 3.52 + 216.9519 C7H6I+ 1 216.9509 4.61 + 223.0636 C14H9NO2+ 1 223.0628 3.72 + 224.0712 C14H10NO2+ 1 224.0706 2.49 + 232.9468 C7H6IO+ 1 232.9458 4.25 + 259.9576 C8H7INO+ 1 259.9567 3.43 + 309.9495 C12H7IO2+ 1 309.9485 3.19 + 322.9572 C13H8IO2+ 1 322.9564 2.77 + 323.9651 C13H9IO2+ 1 323.9642 2.72 + 333.9501 C14H7IO2+ 1 333.9485 4.68 + 336.9372 C13H6IO3+ 1 336.9356 4.72 + 345.836 C6H4I2O+ 1 345.8346 4.01 + 349.9681 C14H9INO2+ 1 349.9673 2.43 + 350.9517 C14H8IO3+ 1 350.9513 1.1 + 350.9755 C14H10INO2+ 1 350.9751 1.34 + 360.8205 C6H3I2O2+ 1 360.8217 -3.31 + 448.8551 C13H7I2O2+ 1 448.853 4.71 + 476.8741 C14H9I2NO2+ 1 476.8717 4.89 + 576.7635 C13H8I3O2+ 1 576.7653 -3.08 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 117.0577 3795.5 176 + 118.0656 1256.3 58 + 169.0655 6889.9 321 + 181.0647 1647.2 76 + 196.0762 4184.8 195 + 197.0604 13497.6 629 + 216.9519 2077.3 96 + 223.0636 7947.2 370 + 224.0712 2167.5 101 + 232.9468 3568.5 166 + 259.9576 10211.9 476 + 309.9495 5614.4 261 + 322.9572 21426.4 999 + 323.9651 15748.3 734 + 333.9501 2363.5 110 + 336.9372 4662.7 217 + 345.836 1898.2 88 + 349.9681 2712 126 + 350.9517 2099.3 97 + 350.9755 6976 325 + 360.8205 1265.6 59 + 448.8551 1636 76 + 476.8741 1578.6 73 + 576.7635 1641 76 +// diff --git a/UFZ/MSBNK-UFZ-WANA2154213166PH.txt b/UFZ/MSBNK-UFZ-WANA2154213166PH.txt new file mode 100644 index 00000000000..3be87474bb8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2154213166PH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA2154213166PH +RECORD_TITLE: L-Thyroxine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: L-Thyroxine +CH$NAME: Levothyroxine +CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H11I4NO4 +CH$EXACT_MASS: 776.686699832 +CH$SMILES: N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O +CH$IUPAC: InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 +CH$LINK: CAS 51-48-9 +CH$LINK: CHEBI 58448 +CH$LINK: KEGG D08125 +CH$LINK: PUBCHEM CID:5819 +CH$LINK: INCHIKEY XUIIKFGFIJCVMT-LBPRGKRZSA-N +CH$LINK: CHEMSPIDER 5614 +CH$LINK: COMPTOX DTXSID8023214 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-790 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.094 min +MS$FOCUSED_ION: BASE_PEAK 777.6963 +MS$FOCUSED_ION: PRECURSOR_M/Z 777.694 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7964067.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00xr-0925000000-2362e5b4b59e6419a1ab +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 168.0573 C12H8O+ 1 168.057 2.07 + 169.0651 C12H9O+ 1 169.0648 1.61 + 197.0601 C13H9O2+ 1 197.0597 1.75 + 223.0631 C14H9NO2+ 1 223.0628 1.52 + 322.9565 C13H8IO2+ 1 322.9564 0.47 + 633.6005 C4I4NO4+ 1 633.6001 0.72 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 168.0573 19878.3 376 + 169.0651 32124.5 608 + 197.0601 35382.4 670 + 223.0631 23423.9 443 + 322.9565 52726.8 999 + 633.6005 8625.3 163 +// diff --git a/UFZ/MSBNK-UFZ-WANA2154237762PH.txt b/UFZ/MSBNK-UFZ-WANA2154237762PH.txt new file mode 100644 index 00000000000..ec4c88bd36a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2154237762PH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA2154237762PH +RECORD_TITLE: L-Thyroxine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: L-Thyroxine +CH$NAME: Levothyroxine +CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H11I4NO4 +CH$EXACT_MASS: 776.686699832 +CH$SMILES: N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O +CH$IUPAC: InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 +CH$LINK: CAS 51-48-9 +CH$LINK: CHEBI 58448 +CH$LINK: KEGG D08125 +CH$LINK: PUBCHEM CID:5819 +CH$LINK: INCHIKEY XUIIKFGFIJCVMT-LBPRGKRZSA-N +CH$LINK: CHEMSPIDER 5614 +CH$LINK: COMPTOX DTXSID8023214 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-790 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.094 min +MS$FOCUSED_ION: BASE_PEAK 777.6963 +MS$FOCUSED_ION: PRECURSOR_M/Z 777.694 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7964067.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01c1-0912003000-b790a9541b3d7f841e67 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 168.0577 C12H8O+ 1 168.057 4.43 + 169.0655 C12H9O+ 1 169.0648 3.96 + 197.06 C13H9O2+ 1 197.0597 1.44 + 223.0635 C14H9NO2+ 1 223.0628 3.16 + 322.9566 C13H8IO2+ 1 322.9564 0.66 + 633.5983 C4I4NO4+ 1 633.6001 -2.75 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 168.0577 2555.4 937 + 169.0655 2317.4 850 + 197.06 2630.2 965 + 223.0635 1253.4 459 + 322.9566 1799.3 660 + 633.5983 2722.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2155213166PH.txt b/UFZ/MSBNK-UFZ-WANA2155213166PH.txt new file mode 100644 index 00000000000..08950b2044f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2155213166PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA2155213166PH +RECORD_TITLE: Losartan; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Losartan +CH$NAME: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H23ClN6O +CH$EXACT_MASS: 422.162187036 +CH$SMILES: CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1 +CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +CH$LINK: CAS 114798-26-4 +CH$LINK: CHEBI 6541 +CH$LINK: KEGG C07072 +CH$LINK: PUBCHEM CID:3961 +CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3824 +CH$LINK: COMPTOX DTXSID7023227 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-435 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.800 min +MS$FOCUSED_ION: BASE_PEAK 423.1707 +MS$FOCUSED_ION: PRECURSOR_M/Z 423.1695 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32819266 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a59-0980000000-fdad1d28cd52f4f71482 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 180.0808 C13H10N+ 1 180.0808 0.39 + 190.0656 C14H8N+ 1 190.0651 2.42 + 192.0685 C13H8N2+ 1 192.0682 1.54 + 205.0758 C14H9N2+ 1 205.076 -1.3 + 207.0916 C14H11N2+ 1 207.0917 -0.39 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 180.0808 15535.1 999 + 190.0656 6430 413 + 192.0685 6028 387 + 205.0758 9723.8 625 + 207.0916 15472.5 994 +// diff --git a/UFZ/MSBNK-UFZ-WANA2155237762PH.txt b/UFZ/MSBNK-UFZ-WANA2155237762PH.txt new file mode 100644 index 00000000000..3d5be505f7e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2155237762PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA2155237762PH +RECORD_TITLE: Losartan; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Losartan +CH$NAME: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H23ClN6O +CH$EXACT_MASS: 422.162187036 +CH$SMILES: CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1 +CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +CH$LINK: CAS 114798-26-4 +CH$LINK: CHEBI 6541 +CH$LINK: KEGG C07072 +CH$LINK: PUBCHEM CID:3961 +CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3824 +CH$LINK: COMPTOX DTXSID7023227 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-435 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.800 min +MS$FOCUSED_ION: BASE_PEAK 423.1707 +MS$FOCUSED_ION: PRECURSOR_M/Z 423.1695 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32819266 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-053r-0940000000-ec80ce0361e632448166 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 180.0814 C13H10N+ 1 180.0808 3.61 + 190.0651 C14H8N+ 1 190.0651 -0.39 + 205.0767 C14H9N2+ 1 205.076 3.39 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 180.0814 12854.8 999 + 190.0651 5779 449 + 205.0767 8605.1 668 +// diff --git a/UFZ/MSBNK-UFZ-WANA215525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA215525AF82PH.txt new file mode 100644 index 00000000000..fad5c2e1693 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA215525AF82PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA215525AF82PH +RECORD_TITLE: Losartan; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Losartan +CH$NAME: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H23ClN6O +CH$EXACT_MASS: 422.162187036 +CH$SMILES: CCCCC1=NC(Cl)=C(CO)N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NNN=N1 +CH$IUPAC: InChI=1S/C22H23ClN6O/c1-2-3-8-20-24-21(23)19(14-30)29(20)13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-25-27-28-26-22/h4-7,9-12,30H,2-3,8,13-14H2,1H3,(H,25,26,27,28) +CH$LINK: CAS 114798-26-4 +CH$LINK: CHEBI 6541 +CH$LINK: KEGG C07072 +CH$LINK: PUBCHEM CID:3961 +CH$LINK: INCHIKEY PSIFNNKUMBGKDQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3824 +CH$LINK: COMPTOX DTXSID7023227 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-435 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.800 min +MS$FOCUSED_ION: BASE_PEAK 423.1707 +MS$FOCUSED_ION: PRECURSOR_M/Z 423.1695 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32819266 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0536-0950000000-37b32a1f247bd8dd834f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 180.0801 C13H10N+ 1 180.0808 -3.85 + 190.0648 C14H8N+ 1 190.0651 -1.6 + 192.068 C13H8N2+ 1 192.0682 -1.24 + 205.0768 C14H9N2+ 2 205.076 3.98 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 180.0801 6390.3 625 + 190.0648 5368.7 525 + 192.068 5152.6 504 + 205.0768 10206.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA215703B085PH.txt b/UFZ/MSBNK-UFZ-WANA215703B085PH.txt new file mode 100644 index 00000000000..5e03cdd919e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA215703B085PH.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-UFZ-WANA215703B085PH +RECORD_TITLE: Montelukast; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Montelukast +CH$NAME: cis-Montelukast +CH$NAME: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C35H36ClNO3S +CH$EXACT_MASS: 585.210442692 +CH$SMILES: CC(C)(O)C1=CC=CC=C1CCC(SCC1(CC(O)=O)CC1)C1=CC=CC(C=CC2=NC3=C(C=CC(Cl)=C3)C=C2)=C1 +CH$IUPAC: InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39) +CH$LINK: PUBCHEM CID:4248 +CH$LINK: INCHIKEY UCHDWCPVSPXUMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4099 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-600 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.186 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.2177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 778390 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0000900000-6d3b0edbf543c28645ec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 422.1673 C29H25ClN+ 3 422.167 0.63 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 422.1673 2395.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA215711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA215711C9CFPH.txt new file mode 100644 index 00000000000..de94c854ed7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA215711C9CFPH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA215711C9CFPH +RECORD_TITLE: Montelukast; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Montelukast +CH$NAME: cis-Montelukast +CH$NAME: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C35H36ClNO3S +CH$EXACT_MASS: 585.210442692 +CH$SMILES: CC(C)(O)C1=CC=CC=C1CCC(SCC1(CC(O)=O)CC1)C1=CC=CC(C=CC2=NC3=C(C=CC(Cl)=C3)C=C2)=C1 +CH$IUPAC: InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39) +CH$LINK: PUBCHEM CID:4248 +CH$LINK: INCHIKEY UCHDWCPVSPXUMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4099 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-600 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.180 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.2177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1056325 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00b9-0090700000-ff583402f6b7eb4f601b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 276.0586 C12H17ClO3S+ 2 276.0581 1.57 + 278.0739 C12H19ClO3S+ 3 278.0738 0.47 + 422.1674 C23H31ClO3S+ 3 422.1677 -0.67 + 440.1796 C29H27ClNO+ 3 440.1776 4.71 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 276.0586 13495.3 517 + 278.0739 18422.4 706 + 422.1674 26034.1 999 + 440.1796 960.5 36 +// diff --git a/UFZ/MSBNK-UFZ-WANA215713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA215713D9F1PH.txt new file mode 100644 index 00000000000..509a0096431 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA215713D9F1PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA215713D9F1PH +RECORD_TITLE: Montelukast; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Montelukast +CH$NAME: cis-Montelukast +CH$NAME: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C35H36ClNO3S +CH$EXACT_MASS: 585.210442692 +CH$SMILES: CC(C)(O)C1=CC=CC=C1CCC(SCC1(CC(O)=O)CC1)C1=CC=CC(C=CC2=NC3=C(C=CC(Cl)=C3)C=C2)=C1 +CH$IUPAC: InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39) +CH$LINK: PUBCHEM CID:4248 +CH$LINK: INCHIKEY UCHDWCPVSPXUMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4099 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-600 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.180 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.2177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1056325 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0090100000-4535e6e31ce5f54fdcff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 276.0582 C12H17ClO3S+ 3 276.0581 0.35 + 278.0738 C12H19ClO3S+ 3 278.0738 0.03 + 422.1673 C29H25ClN+ 3 422.167 0.68 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 276.0582 4266.5 999 + 278.0738 4093.6 958 + 422.1673 1708 399 +// diff --git a/UFZ/MSBNK-UFZ-WANA2157155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2157155BE0PH.txt new file mode 100644 index 00000000000..42e4c91270d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2157155BE0PH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA2157155BE0PH +RECORD_TITLE: Montelukast; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Montelukast +CH$NAME: cis-Montelukast +CH$NAME: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C35H36ClNO3S +CH$EXACT_MASS: 585.210442692 +CH$SMILES: CC(C)(O)C1=CC=CC=C1CCC(SCC1(CC(O)=O)CC1)C1=CC=CC(C=CC2=NC3=C(C=CC(Cl)=C3)C=C2)=C1 +CH$IUPAC: InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39) +CH$LINK: PUBCHEM CID:4248 +CH$LINK: INCHIKEY UCHDWCPVSPXUMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4099 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-600 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.180 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.2177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1056325 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0ufr-0970000000-59af53e898aacbc45f24 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 150.2461 C3H36NO2S+ 1 150.2461 -0.18 + 278.0736 C12H19ClO3S+ 3 278.0738 -0.85 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 150.2461 1362.1 999 + 278.0736 1135.2 832 +// diff --git a/UFZ/MSBNK-UFZ-WANA2157213166PH.txt b/UFZ/MSBNK-UFZ-WANA2157213166PH.txt new file mode 100644 index 00000000000..555f97f96ce --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2157213166PH.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-UFZ-WANA2157213166PH +RECORD_TITLE: Montelukast; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Montelukast +CH$NAME: cis-Montelukast +CH$NAME: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C35H36ClNO3S +CH$EXACT_MASS: 585.210442692 +CH$SMILES: CC(C)(O)C1=CC=CC=C1CCC(SCC1(CC(O)=O)CC1)C1=CC=CC(C=CC2=NC3=C(C=CC(Cl)=C3)C=C2)=C1 +CH$IUPAC: InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39) +CH$LINK: PUBCHEM CID:4248 +CH$LINK: INCHIKEY UCHDWCPVSPXUMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4099 +CH$LINK: COMPTOX N/A +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-600 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.200 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.2177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 863674.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-bab392b0bbcf1cba23df +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0545 C7H7+ 1 91.0542 3.54 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 91.0545 6196.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2157237762PH.txt b/UFZ/MSBNK-UFZ-WANA2157237762PH.txt new file mode 100644 index 00000000000..11725e405e5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2157237762PH.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-UFZ-WANA2157237762PH +RECORD_TITLE: Montelukast; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Montelukast +CH$NAME: cis-Montelukast +CH$NAME: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C35H36ClNO3S +CH$EXACT_MASS: 585.210442692 +CH$SMILES: CC(C)(O)C1=CC=CC=C1CCC(SCC1(CC(O)=O)CC1)C1=CC=CC(C=CC2=NC3=C(C=CC(Cl)=C3)C=C2)=C1 +CH$IUPAC: InChI=1S/C35H36ClNO3S/c1-34(2,40)30-9-4-3-7-25(30)13-17-32(41-23-35(18-19-35)22-33(38)39)27-8-5-6-24(20-27)10-15-29-16-12-26-11-14-28(36)21-31(26)37-29/h3-12,14-16,20-21,32,40H,13,17-19,22-23H2,1-2H3,(H,38,39) +CH$LINK: PUBCHEM CID:4248 +CH$LINK: INCHIKEY UCHDWCPVSPXUMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4099 +CH$LINK: COMPTOX N/A +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 55-600 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.200 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.2177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 863674.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-11cd5808743af811f03c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0544 C7H7+ 1 91.0542 1.53 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 91.0544 1150.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA215911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA215911C9CFPH.txt new file mode 100644 index 00000000000..5e274c7631c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA215911C9CFPH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA215911C9CFPH +RECORD_TITLE: Ondansetron; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ondansetron +CH$NAME: 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H19N3O +CH$EXACT_MASS: 293.152812228 +CH$SMILES: CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2 +CH$IUPAC: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 +CH$LINK: CAS 99614-02-5 +CH$LINK: CHEBI 7773 +CH$LINK: KEGG C07325 +CH$LINK: PUBCHEM CID:4595 +CH$LINK: INCHIKEY FELGMEQIXOGIFQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4434 +CH$LINK: COMPTOX DTXSID8023393 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.084 min +MS$FOCUSED_ION: BASE_PEAK 294.1612 +MS$FOCUSED_ION: PRECURSOR_M/Z 294.1601 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 34222276 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01wf-0890000000-3b74fdc92598a2c9f23f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0603 C4H7N2+ 1 83.0604 -0.53 + 170.0965 C12H12N+ 1 170.0964 0.6 + 182.0965 C13H12N+ 1 182.0964 0.46 + 184.1122 C13H14N+ 1 184.1121 0.73 + 212.1071 C14H14NO+ 1 212.107 0.75 + 294.1602 C18H20N3O+ 1 294.1601 0.4 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 83.0603 90671.4 12 + 170.0965 6817251 947 + 182.0965 33992.1 4 + 184.1122 4386999.5 609 + 212.1071 4335946.5 602 + 294.1602 7185563.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA215913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA215913D9F1PH.txt new file mode 100644 index 00000000000..ecebfc93279 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA215913D9F1PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA215913D9F1PH +RECORD_TITLE: Ondansetron; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ondansetron +CH$NAME: 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H19N3O +CH$EXACT_MASS: 293.152812228 +CH$SMILES: CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2 +CH$IUPAC: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 +CH$LINK: CAS 99614-02-5 +CH$LINK: CHEBI 7773 +CH$LINK: KEGG C07325 +CH$LINK: PUBCHEM CID:4595 +CH$LINK: INCHIKEY FELGMEQIXOGIFQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4434 +CH$LINK: COMPTOX DTXSID8023393 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.084 min +MS$FOCUSED_ION: BASE_PEAK 294.1612 +MS$FOCUSED_ION: PRECURSOR_M/Z 294.1601 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 34222276 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00e9-0920000000-8050c1c60825da85c271 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0604 C4H7N2+ 1 83.0604 0.48 + 167.0722 C12H9N+ 1 167.073 -4.79 + 169.0888 C12H11N+ 1 169.0886 1.05 + 170.0965 C12H12N+ 1 170.0964 0.42 + 171.0678 C11H9NO+ 1 171.0679 -0.15 + 182.0966 C13H12N+ 1 182.0964 0.88 + 184.1122 C13H14N+ 1 184.1121 0.48 + 212.1071 C14H14NO+ 1 212.107 0.46 + 294.1601 C18H20N3O+ 1 294.1601 0.19 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 83.0604 145625 11 + 167.0722 23928.2 1 + 169.0888 89535.9 7 + 170.0965 12715543 999 + 171.0678 48197.3 3 + 182.0966 213535.5 16 + 184.1122 8783085 690 + 212.1071 3032596.2 238 + 294.1601 1932385.5 151 +// diff --git a/UFZ/MSBNK-UFZ-WANA2159155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2159155BE0PH.txt new file mode 100644 index 00000000000..14d1b38b5e7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2159155BE0PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA2159155BE0PH +RECORD_TITLE: Ondansetron; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ondansetron +CH$NAME: 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H19N3O +CH$EXACT_MASS: 293.152812228 +CH$SMILES: CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2 +CH$IUPAC: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 +CH$LINK: CAS 99614-02-5 +CH$LINK: CHEBI 7773 +CH$LINK: KEGG C07325 +CH$LINK: PUBCHEM CID:4595 +CH$LINK: INCHIKEY FELGMEQIXOGIFQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4434 +CH$LINK: COMPTOX DTXSID8023393 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.084 min +MS$FOCUSED_ION: BASE_PEAK 294.1612 +MS$FOCUSED_ION: PRECURSOR_M/Z 294.1601 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 34222276 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00e9-0900000000-688539a2e9315bb7778e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0604 C4H7N2+ 1 83.0604 0.57 + 167.0733 C12H9N+ 1 167.073 2.33 + 169.0889 C12H11N+ 1 169.0886 1.86 + 170.0966 C12H12N+ 1 170.0964 0.96 + 171.0679 C11H9NO+ 1 171.0679 0.47 + 182.0967 C13H12N+ 1 182.0964 1.47 + 184.1123 C13H14N+ 1 184.1121 0.98 + 212.1072 C14H14NO+ 1 212.107 1.04 + 294.1604 C18H20N3O+ 1 294.1601 0.92 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 83.0604 112915 11 + 167.0733 91126.6 9 + 169.0889 398930 41 + 170.0966 9577400 999 + 171.0679 276839.2 28 + 182.0967 509626.2 53 + 184.1123 7164860.5 747 + 212.1072 734025.6 76 + 294.1604 167593.2 17 +// diff --git a/UFZ/MSBNK-UFZ-WANA2159213166PH.txt b/UFZ/MSBNK-UFZ-WANA2159213166PH.txt new file mode 100644 index 00000000000..59cca4c132b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2159213166PH.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-UFZ-WANA2159213166PH +RECORD_TITLE: Ondansetron; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ondansetron +CH$NAME: 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H19N3O +CH$EXACT_MASS: 293.152812228 +CH$SMILES: CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2 +CH$IUPAC: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 +CH$LINK: CAS 99614-02-5 +CH$LINK: CHEBI 7773 +CH$LINK: KEGG C07325 +CH$LINK: PUBCHEM CID:4595 +CH$LINK: INCHIKEY FELGMEQIXOGIFQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4434 +CH$LINK: COMPTOX DTXSID8023393 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.087 min +MS$FOCUSED_ION: BASE_PEAK 294.1611 +MS$FOCUSED_ION: PRECURSOR_M/Z 294.1601 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36411628 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00e9-0900000000-ef03b1d0c676a9d29849 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0603 C4H7N2+ 1 83.0604 -0.4 + 128.062 C10H8+ 1 128.0621 -0.09 + 129.0699 C10H9+ 1 129.0699 -0.2 + 143.073 C10H9N+ 1 143.073 0.65 + 143.0855 C11H11+ 1 143.0855 0.1 + 144.0808 C10H10N+ 1 144.0808 0.22 + 153.0699 C12H9+ 1 153.0699 0.14 + 154.065 C11H8N+ 1 154.0651 -0.64 + 155.073 C11H9N+ 1 155.073 0.33 + 156.0805 C11H10N+ 1 156.0808 -1.53 + 167.0731 C12H9N+ 1 167.073 0.76 + 168.0809 C12H10N+ 1 168.0808 0.77 + 169.0888 C12H11N+ 1 169.0886 0.95 + 170.0965 C12H12N+ 1 170.0964 0.5 + 171.0679 C11H9NO+ 1 171.0679 0.1 + 182.0965 C13H12N+ 1 182.0964 0.56 + 183.1043 C13H13N+ 1 183.1043 0.15 + 184.1121 C13H14N+ 1 184.1121 0.4 + 212.1071 C14H14NO+ 1 212.107 0.69 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 83.0603 148879.3 12 + 128.062 33944 2 + 129.0699 60112.7 5 + 143.073 495751 41 + 143.0855 144435.8 12 + 144.0808 72898.1 6 + 153.0699 21156.8 1 + 154.065 79230 6 + 155.073 121637.2 10 + 156.0805 30703.9 2 + 167.0731 413333.1 34 + 168.0809 350617.7 29 + 169.0888 1341989.4 113 + 170.0965 11848326 999 + 171.0679 993639.6 83 + 182.0965 1160963.6 97 + 183.1043 102721.4 8 + 184.1121 8121540.5 684 + 212.1071 191680.3 16 +// diff --git a/UFZ/MSBNK-UFZ-WANA2159237762PH.txt b/UFZ/MSBNK-UFZ-WANA2159237762PH.txt new file mode 100644 index 00000000000..12f110e5785 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2159237762PH.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-UFZ-WANA2159237762PH +RECORD_TITLE: Ondansetron; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ondansetron +CH$NAME: 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H19N3O +CH$EXACT_MASS: 293.152812228 +CH$SMILES: CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2 +CH$IUPAC: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 +CH$LINK: CAS 99614-02-5 +CH$LINK: CHEBI 7773 +CH$LINK: KEGG C07325 +CH$LINK: PUBCHEM CID:4595 +CH$LINK: INCHIKEY FELGMEQIXOGIFQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4434 +CH$LINK: COMPTOX DTXSID8023393 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.087 min +MS$FOCUSED_ION: BASE_PEAK 294.1611 +MS$FOCUSED_ION: PRECURSOR_M/Z 294.1601 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36411628 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00e9-0900000000-ad31e4437817aeb55e01 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.39 + 67.0541 C5H7+ 1 67.0542 -1.68 + 83.0604 C4H7N2+ 1 83.0604 0.43 + 115.0543 C9H7+ 1 115.0542 0.59 + 116.0621 C9H8+ 1 116.0621 0.2 + 128.0621 C10H8+ 1 128.0621 0.15 + 129.0699 C10H9+ 1 129.0699 0.03 + 131.0726 C9H9N+ 1 131.073 -2.39 + 142.0652 C10H8N+ 1 142.0651 0.34 + 143.073 C10H9N+ 1 143.073 0.65 + 143.0855 C11H11+ 1 143.0855 0.1 + 144.0808 C10H10N+ 1 144.0808 0.11 + 153.07 C12H9+ 1 153.0699 0.94 + 154.0653 C11H8N+ 1 154.0651 0.84 + 155.0732 C11H9N+ 1 155.073 1.32 + 156.0809 C11H10N+ 1 156.0808 0.81 + 167.0731 C12H9N+ 1 167.073 0.95 + 168.081 C12H10N+ 1 168.0808 1.04 + 169.0888 C12H11N+ 1 169.0886 1.04 + 170.0965 C12H12N+ 1 170.0964 0.5 + 171.0679 C11H9NO+ 1 171.0679 0.19 + 182.0965 C13H12N+ 1 182.0964 0.56 + 183.1043 C13H13N+ 1 183.1043 0.23 + 184.1122 C13H14N+ 1 184.1121 0.65 + 197.0843 C13H11NO+ 1 197.0835 4.12 + 212.1071 C14H14NO+ 1 212.107 0.62 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 56.0493 42292.9 4 + 67.0541 30664 3 + 83.0604 120059.3 12 + 115.0543 62056.8 6 + 116.0621 58286.7 6 + 128.0621 151010.9 16 + 129.0699 169428 18 + 131.0726 20311 2 + 142.0652 94856.9 10 + 143.073 1520932.9 163 + 143.0855 242766.1 26 + 144.0808 167203.8 17 + 153.07 36950.8 3 + 154.0653 184538.6 19 + 155.0732 292451.2 31 + 156.0809 87345.2 9 + 167.0731 945839.5 101 + 168.081 970859.4 104 + 169.0888 2076241.2 223 + 170.0965 9297946 999 + 171.0679 1280370.5 137 + 182.0965 1281392.9 137 + 183.1043 140335.7 15 + 184.1122 5262550.5 565 + 197.0843 21513.1 2 + 212.1071 50426.1 5 +// diff --git a/UFZ/MSBNK-UFZ-WANA215925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA215925AF82PH.txt new file mode 100644 index 00000000000..981b7dc8dc3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA215925AF82PH.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-UFZ-WANA215925AF82PH +RECORD_TITLE: Ondansetron; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ondansetron +CH$NAME: 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H19N3O +CH$EXACT_MASS: 293.152812228 +CH$SMILES: CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2 +CH$IUPAC: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3 +CH$LINK: CAS 99614-02-5 +CH$LINK: CHEBI 7773 +CH$LINK: KEGG C07325 +CH$LINK: PUBCHEM CID:4595 +CH$LINK: INCHIKEY FELGMEQIXOGIFQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4434 +CH$LINK: COMPTOX DTXSID8023393 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.087 min +MS$FOCUSED_ION: BASE_PEAK 294.1611 +MS$FOCUSED_ION: PRECURSOR_M/Z 294.1601 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36411628 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00yi-0900000000-e4e0384d69726d108e1e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.27 + 67.0542 C5H7+ 1 67.0542 -0.76 + 83.0604 C4H7N2+ 1 83.0604 0.43 + 115.0543 C9H7+ 1 115.0542 0.26 + 116.0621 C9H8+ 1 116.0621 0.46 + 128.0621 C10H8+ 1 128.0621 0.27 + 129.0699 C10H9+ 1 129.0699 0.15 + 131.0725 C9H9N+ 1 131.073 -3.08 + 142.0651 C10H8N+ 1 142.0651 -0.09 + 143.073 C10H9N+ 1 143.073 0.55 + 143.0855 C11H11+ 1 143.0855 -0.01 + 144.0808 C10H10N+ 1 144.0808 0.33 + 153.0703 C12H9+ 1 153.0699 2.73 + 154.0652 C11H8N+ 1 154.0651 0.74 + 155.073 C11H9N+ 1 155.073 0.33 + 156.0809 C11H10N+ 1 156.0808 0.62 + 167.0731 C12H9N+ 1 167.073 0.76 + 168.0809 C12H10N+ 1 168.0808 0.86 + 169.0887 C12H11N+ 1 169.0886 0.49 + 170.0965 C12H12N+ 1 170.0964 0.23 + 171.0679 C11H9NO+ 1 171.0679 0.1 + 182.0965 C13H12N+ 1 182.0964 0.31 + 183.1044 C13H13N+ 1 183.1043 0.82 + 184.1121 C13H14N+ 1 184.1121 0.4 + 197.0832 C13H11NO+ 1 197.0835 -1.77 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 56.0492 50194.1 8 + 67.0542 37503 6 + 83.0604 126215.2 21 + 115.0543 160037 27 + 116.0621 153872.1 26 + 128.0621 334348.3 57 + 129.0699 357105.2 61 + 131.0725 36379.8 6 + 142.0651 303747.8 51 + 143.073 2747773.2 469 + 143.0855 233272.2 39 + 144.0808 255963.4 43 + 153.0703 31376.1 5 + 154.0652 380324.9 65 + 155.073 524353.9 89 + 156.0809 112159.4 19 + 167.0731 1349935.5 230 + 168.0809 1822014.5 311 + 169.0887 2105300.2 359 + 170.0965 5843656.5 999 + 171.0679 1081379.9 184 + 182.0965 1056642.1 180 + 183.1044 141660.5 24 + 184.1121 2650612 453 + 197.0832 25876.8 4 +// diff --git a/UFZ/MSBNK-UFZ-WANA216001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA216001AD6CPH.txt new file mode 100644 index 00000000000..7089e83e8ff --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA216001AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA216001AD6CPH +RECORD_TITLE: Pioglitazone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pioglitazone +CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20N2O3S +CH$EXACT_MASS: 356.1194635 +CH$SMILES: CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1 +CH$IUPAC: InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) +CH$LINK: CAS 111025-46-8 +CH$LINK: CHEBI 8228 +CH$LINK: KEGG C07675 +CH$LINK: PUBCHEM CID:4829 +CH$LINK: INCHIKEY HYAFETHFCAUJAY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4663 +CH$LINK: COMPTOX DTXSID3037129 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.977 min +MS$FOCUSED_ION: BASE_PEAK 357.1276 +MS$FOCUSED_ION: PRECURSOR_M/Z 357.1267 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32016184 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0009000000-02a9e7232255309c7019 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 357.1265 C19H21N2O3S+ 1 357.1267 -0.71 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 357.1265 2231719.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA216003B085PH.txt b/UFZ/MSBNK-UFZ-WANA216003B085PH.txt new file mode 100644 index 00000000000..18720e51753 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA216003B085PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA216003B085PH +RECORD_TITLE: Pioglitazone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pioglitazone +CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20N2O3S +CH$EXACT_MASS: 356.1194635 +CH$SMILES: CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1 +CH$IUPAC: InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) +CH$LINK: CAS 111025-46-8 +CH$LINK: CHEBI 8228 +CH$LINK: KEGG C07675 +CH$LINK: PUBCHEM CID:4829 +CH$LINK: INCHIKEY HYAFETHFCAUJAY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4663 +CH$LINK: COMPTOX DTXSID3037129 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.977 min +MS$FOCUSED_ION: BASE_PEAK 357.1276 +MS$FOCUSED_ION: PRECURSOR_M/Z 357.1267 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32016184 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0009000000-29b5585665f8aa20eff1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 134.0967 C9H12N+ 2 134.0964 1.98 + 357.1267 C19H21N2O3S+ 1 357.1267 -0.19 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 134.0967 12578.2 6 + 357.1267 1875141.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA216005070APH.txt b/UFZ/MSBNK-UFZ-WANA216005070APH.txt new file mode 100644 index 00000000000..a416d2ba49f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA216005070APH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA216005070APH +RECORD_TITLE: Pioglitazone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pioglitazone +CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20N2O3S +CH$EXACT_MASS: 356.1194635 +CH$SMILES: CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1 +CH$IUPAC: InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) +CH$LINK: CAS 111025-46-8 +CH$LINK: CHEBI 8228 +CH$LINK: KEGG C07675 +CH$LINK: PUBCHEM CID:4829 +CH$LINK: INCHIKEY HYAFETHFCAUJAY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4663 +CH$LINK: COMPTOX DTXSID3037129 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.977 min +MS$FOCUSED_ION: BASE_PEAK 357.1276 +MS$FOCUSED_ION: PRECURSOR_M/Z 357.1267 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32016184 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0309000000-c537bb0b4fa3b26f9a5c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 120.0803 C8H10N+ 1 120.0808 -4.34 + 134.0965 C9H12N+ 2 134.0964 0.39 + 135.1041 C9H13N+ 1 135.1043 -1.21 + 241.1458 C16H19NO+ 1 241.1461 -1.42 + 357.1267 C19H21N2O3S+ 1 357.1267 -0.19 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 120.0803 1893.9 2 + 134.0965 308223.8 369 + 135.1041 36708.5 44 + 241.1458 3836.4 4 + 357.1267 832306.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA216011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA216011C9CFPH.txt new file mode 100644 index 00000000000..b89d9240198 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA216011C9CFPH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA216011C9CFPH +RECORD_TITLE: Pioglitazone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pioglitazone +CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20N2O3S +CH$EXACT_MASS: 356.1194635 +CH$SMILES: CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1 +CH$IUPAC: InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) +CH$LINK: CAS 111025-46-8 +CH$LINK: CHEBI 8228 +CH$LINK: KEGG C07675 +CH$LINK: PUBCHEM CID:4829 +CH$LINK: INCHIKEY HYAFETHFCAUJAY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4663 +CH$LINK: COMPTOX DTXSID3037129 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.985 min +MS$FOCUSED_ION: BASE_PEAK 357.1278 +MS$FOCUSED_ION: PRECURSOR_M/Z 357.1267 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30617210 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0902000000-90d9f2905ead9fae01e4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 119.0729 C8H9N+ 1 119.073 -0.44 + 120.0808 C8H10N+ 1 120.0808 0.08 + 121.0885 C8H11N+ 1 121.0886 -0.75 + 134.0965 C9H12N+ 2 134.0964 0.5 + 135.104 C9H13N+ 1 135.1043 -1.65 + 240.1387 C16H18NO+ 1 240.1383 1.64 + 241.1464 C16H19NO+ 1 241.1461 1.01 + 286.1258 C17H20NOS+ 1 286.126 -0.75 + 314.121 C18H20NO2S+ 1 314.1209 0.3 + 357.1267 C19H21N2O3S+ 1 357.1267 -0.04 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 119.0729 17126 3 + 120.0808 35327.6 7 + 121.0885 22885.3 4 + 134.0965 4672321.5 999 + 135.104 960481.3 205 + 240.1387 25246 5 + 241.1464 64595.8 13 + 286.1258 24317.1 5 + 314.121 7524.9 1 + 357.1267 1477000.4 315 +// diff --git a/UFZ/MSBNK-UFZ-WANA216013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA216013D9F1PH.txt new file mode 100644 index 00000000000..8ddf32271a4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA216013D9F1PH.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-UFZ-WANA216013D9F1PH +RECORD_TITLE: Pioglitazone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pioglitazone +CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20N2O3S +CH$EXACT_MASS: 356.1194635 +CH$SMILES: CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1 +CH$IUPAC: InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) +CH$LINK: CAS 111025-46-8 +CH$LINK: CHEBI 8228 +CH$LINK: KEGG C07675 +CH$LINK: PUBCHEM CID:4829 +CH$LINK: INCHIKEY HYAFETHFCAUJAY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4663 +CH$LINK: COMPTOX DTXSID3037129 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.985 min +MS$FOCUSED_ION: BASE_PEAK 357.1278 +MS$FOCUSED_ION: PRECURSOR_M/Z 357.1267 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30617210 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-7d5188ab8256354e7c4c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 106.0651 C7H8N+ 1 106.0651 0.03 + 107.073 C7H9N+ 1 107.073 0.17 + 119.073 C8H9N+ 1 119.073 0.72 + 120.0809 C8H10N+ 2 120.0808 1.16 + 121.0887 C8H11N+ 2 121.0886 1.14 + 124.0757 C7H10NO+ 1 124.0757 -0.06 + 134.0966 C9H12N+ 2 134.0964 0.96 + 135.104 C9H13N+ 1 135.1043 -1.54 + 240.1386 C16H18NO+ 1 240.1383 1.39 + 241.1467 C16H19NO+ 1 241.1461 2.47 + 286.1262 C17H20NOS+ 1 286.126 0.74 + 357.1269 C19H21N2O3S+ 1 357.1267 0.47 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 106.0651 12170.6 3 + 107.073 8424.9 2 + 119.073 102459.8 31 + 120.0809 46098.2 14 + 121.0887 40713 12 + 124.0757 5290.4 1 + 134.0966 3239687 999 + 135.104 769089.2 237 + 240.1386 20877.8 6 + 241.1467 18774.3 5 + 286.1262 17406.2 5 + 357.1269 144517.1 44 +// diff --git a/UFZ/MSBNK-UFZ-WANA2160155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2160155BE0PH.txt new file mode 100644 index 00000000000..c97905f0f08 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2160155BE0PH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA2160155BE0PH +RECORD_TITLE: Pioglitazone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pioglitazone +CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20N2O3S +CH$EXACT_MASS: 356.1194635 +CH$SMILES: CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1 +CH$IUPAC: InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) +CH$LINK: CAS 111025-46-8 +CH$LINK: CHEBI 8228 +CH$LINK: KEGG C07675 +CH$LINK: PUBCHEM CID:4829 +CH$LINK: INCHIKEY HYAFETHFCAUJAY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4663 +CH$LINK: COMPTOX DTXSID3037129 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.985 min +MS$FOCUSED_ION: BASE_PEAK 357.1278 +MS$FOCUSED_ION: PRECURSOR_M/Z 357.1267 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30617210 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-c3e3dcbdb27131c486ca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.0496 C7H6N+ 1 104.0495 1.28 + 106.0652 C7H8N+ 1 106.0651 0.82 + 107.073 C7H9N+ 1 107.073 0.59 + 118.0654 C8H8N+ 2 118.0651 2.15 + 119.073 C8H9N+ 1 119.073 0.78 + 120.0809 C8H10N+ 1 120.0808 0.65 + 121.0887 C8H11N+ 2 121.0886 0.77 + 124.0757 C7H10NO+ 1 124.0757 -0.12 + 134.0965 C9H12N+ 2 134.0964 0.84 + 135.1041 C9H13N+ 1 135.1043 -1.31 + 240.1383 C16H18NO+ 1 240.1383 -0.14 + 286.1265 C17H20NOS+ 1 286.126 1.59 + 357.1277 C19H21N2O3S+ 1 357.1267 2.78 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 104.0496 1723.2 1 + 106.0652 19547.3 13 + 107.073 11925.8 8 + 118.0654 1987.3 1 + 119.073 206663.4 139 + 120.0809 34716.5 23 + 121.0887 28765.8 19 + 124.0757 8370.6 5 + 134.0965 1485021.6 999 + 135.1041 306789.7 206 + 240.1383 5557.3 3 + 286.1265 4395.5 2 + 357.1277 5129.3 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA2160213166PH.txt b/UFZ/MSBNK-UFZ-WANA2160213166PH.txt new file mode 100644 index 00000000000..01beefac70d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2160213166PH.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-UFZ-WANA2160213166PH +RECORD_TITLE: Pioglitazone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pioglitazone +CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20N2O3S +CH$EXACT_MASS: 356.1194635 +CH$SMILES: CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1 +CH$IUPAC: InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) +CH$LINK: CAS 111025-46-8 +CH$LINK: CHEBI 8228 +CH$LINK: KEGG C07675 +CH$LINK: PUBCHEM CID:4829 +CH$LINK: INCHIKEY HYAFETHFCAUJAY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4663 +CH$LINK: COMPTOX DTXSID3037129 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.019 min +MS$FOCUSED_ION: BASE_PEAK 357.1281 +MS$FOCUSED_ION: PRECURSOR_M/Z 357.1267 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9254415 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-90353426147e3ae67613 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0387 C6H5+ 1 77.0386 1.37 + 79.0543 C6H7+ 1 79.0542 0.61 + 91.0544 C7H7+ 1 91.0542 1.78 + 93.0574 C6H7N+ 1 93.0573 1.02 + 104.0496 C7H6N+ 1 104.0495 1.12 + 106.0653 C7H8N+ 1 106.0651 1.31 + 107.0731 C7H9N+ 1 107.073 1.08 + 108.0808 C7H10N+ 1 108.0808 0.65 + 118.0653 C8H8N+ 2 118.0651 1.7 + 119.0731 C8H9N+ 2 119.073 1.04 + 120.0809 C8H10N+ 2 120.0808 0.84 + 121.0887 C8H11N+ 1 121.0886 0.64 + 124.0758 C7H10NO+ 1 124.0757 0.57 + 134.0966 C9H12N+ 2 134.0964 1.1 + 135.104 C9H13N+ 1 135.1043 -1.62 + 240.1387 C16H18NO+ 1 240.1383 1.85 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 77.0387 2133.8 1 + 79.0543 14274.9 10 + 91.0544 1675 1 + 93.0574 4806.1 3 + 104.0496 4670.5 3 + 106.0653 41937.5 29 + 107.0731 32845.7 23 + 108.0808 3596.4 2 + 118.0653 5883.4 4 + 119.0731 470267.2 330 + 120.0809 55857.7 39 + 121.0887 28272.7 19 + 124.0758 14405.9 10 + 134.0966 1421891.1 999 + 135.104 201401 141 + 240.1387 2442.2 1 +// diff --git a/UFZ/MSBNK-UFZ-WANA2160237762PH.txt b/UFZ/MSBNK-UFZ-WANA2160237762PH.txt new file mode 100644 index 00000000000..a659523d1d0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2160237762PH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA2160237762PH +RECORD_TITLE: Pioglitazone; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pioglitazone +CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20N2O3S +CH$EXACT_MASS: 356.1194635 +CH$SMILES: CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1 +CH$IUPAC: InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) +CH$LINK: CAS 111025-46-8 +CH$LINK: CHEBI 8228 +CH$LINK: KEGG C07675 +CH$LINK: PUBCHEM CID:4829 +CH$LINK: INCHIKEY HYAFETHFCAUJAY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4663 +CH$LINK: COMPTOX DTXSID3037129 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.019 min +MS$FOCUSED_ION: BASE_PEAK 357.1281 +MS$FOCUSED_ION: PRECURSOR_M/Z 357.1267 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9254415 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00lr-0900000000-6e2c81f678f696234a75 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0389 C6H5+ 1 77.0386 3.95 + 79.0545 C6H7+ 1 79.0542 3.21 + 91.0546 C7H7+ 1 91.0542 4.63 + 93.0576 C6H7N+ 2 93.0573 3.64 + 104.0499 C7H6N+ 2 104.0495 4.13 + 106.0655 C7H8N+ 2 106.0651 3.83 + 107.0733 C7H9N+ 2 107.073 3.58 + 108.0811 C7H10N+ 2 108.0808 3.05 + 118.0656 C2H14O3S+ 2 118.0658 -1.63 + 119.0734 C2H15O3S+ 2 119.0736 -2.2 + 120.0812 C2H16O3S+ 2 120.0815 -2.5 + 121.089 C8H11N+ 2 121.0886 3.23 + 124.0761 C7H10NO+ 1 124.0757 2.97 + 134.0969 C3H18O3S+ 2 134.0971 -1.55 + 135.1046 C9H13N+ 2 135.1043 2.9 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 77.0389 2223.5 3 + 79.0545 15319.1 22 + 91.0546 3046.2 4 + 93.0576 4376.6 6 + 104.0499 3326.6 4 + 106.0655 34099.4 50 + 107.0733 26312.5 39 + 108.0811 3094.9 4 + 118.0656 9002.4 13 + 119.0734 400848.9 594 + 120.0812 39973.9 59 + 121.089 11207.1 16 + 124.0761 8168.9 12 + 134.0969 673619.1 999 + 135.1046 55159.1 81 +// diff --git a/UFZ/MSBNK-UFZ-WANA216025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA216025AF82PH.txt new file mode 100644 index 00000000000..c6d49083910 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA216025AF82PH.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-UFZ-WANA216025AF82PH +RECORD_TITLE: Pioglitazone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pioglitazone +CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H20N2O3S +CH$EXACT_MASS: 356.1194635 +CH$SMILES: CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1 +CH$IUPAC: InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23) +CH$LINK: CAS 111025-46-8 +CH$LINK: CHEBI 8228 +CH$LINK: KEGG C07675 +CH$LINK: PUBCHEM CID:4829 +CH$LINK: INCHIKEY HYAFETHFCAUJAY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4663 +CH$LINK: COMPTOX DTXSID3037129 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.019 min +MS$FOCUSED_ION: BASE_PEAK 357.1281 +MS$FOCUSED_ION: PRECURSOR_M/Z 357.1267 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9254415 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00lr-0900000000-b56ae75646cff5862e1b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0545 C6H7+ 1 79.0542 3.5 + 91.0547 C7H7+ 1 91.0542 4.71 + 93.0576 C6H7N+ 2 93.0573 3.06 + 96.0446 C5H6NO+ 1 96.0444 2.08 + 104.0499 C7H6N+ 2 104.0495 3.98 + 106.0655 C7H8N+ 2 106.0651 3.97 + 107.0734 C7H9N+ 2 107.073 4.36 + 108.081 C7H10N+ 2 108.0808 2.48 + 118.0657 C2H14O3S+ 2 118.0658 -1.31 + 119.0734 C2H15O3S+ 2 119.0736 -1.62 + 120.0812 C2H16O3S+ 2 120.0815 -1.93 + 121.0891 C8H11N+ 2 121.0886 3.86 + 124.0761 C7H10NO+ 1 124.0757 2.91 + 132.081 C9H10N+ 2 132.0808 1.91 + 134.097 C3H18O3S+ 2 134.0971 -1.1 + 135.1047 C9H13N+ 2 135.1043 3.57 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 79.0545 17144.8 44 + 91.0547 3674.1 9 + 93.0576 6010.5 15 + 96.0446 1274.6 3 + 104.0499 3056.3 8 + 106.0655 26260.1 68 + 107.0734 20311.8 53 + 108.081 1708.6 4 + 118.0657 14293.3 37 + 119.0734 338091.6 885 + 120.0812 31827.5 83 + 121.0891 5572.7 14 + 124.0761 5710.8 14 + 132.081 1341 3 + 134.097 381538.7 999 + 135.1047 13771.4 36 +// diff --git a/UFZ/MSBNK-UFZ-WANA2166213166PH.txt b/UFZ/MSBNK-UFZ-WANA2166213166PH.txt new file mode 100644 index 00000000000..6c6d24becfe --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2166213166PH.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-UFZ-WANA2166213166PH +RECORD_TITLE: Ziprasidone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ziprasidone +CH$NAME: 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H21ClN4OS +CH$EXACT_MASS: 412.112459972 +CH$SMILES: ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1 +CH$IUPAC: InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27) +CH$LINK: CAS 122883-93-6 +CH$LINK: CHEBI 10119 +CH$LINK: KEGG C07568 +CH$LINK: PUBCHEM CID:60854 +CH$LINK: INCHIKEY MVWVFYHBGMAFLY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 54841 +CH$LINK: COMPTOX DTXSID4023753 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.187 min +MS$FOCUSED_ION: BASE_PEAK 413.1211 +MS$FOCUSED_ION: PRECURSOR_M/Z 413.1197 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8275721.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kf-0900000000-637bed54c2c361dc91d2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 103.0543 C8H7+ 1 103.0542 1.11 + 109.0108 C6H5S+ 1 109.0106 1.51 + 115.0543 C9H7+ 1 115.0542 1.06 + 123.0261 C7H7S+ 1 123.0263 -2.01 + 130.0653 C9H8N+ 1 130.0651 1.23 + 131.0731 C9H9N+ 1 131.073 0.87 + 134.006 C7H4NS+ 1 134.0059 0.86 + 136.0217 C7H6NS+ 1 136.0215 1.07 + 139.031 C8H8Cl+ 1 139.0309 0.84 + 149.0154 C9H6Cl+ 1 149.0153 0.83 + 150.0374 C8H8NS+ 1 150.0372 1.11 + 151.0184 C8H6ClN+ 2 151.0183 0.43 + 158.0603 C7H11ClN2+ 2 158.0605 -1.46 + 166.042 C9H9ClN+ 2 166.0418 1.08 + 175.0322 C9H7N2S+ 1 175.0324 -1.24 + 177.0483 C9H9N2S+ 1 177.0481 1.02 + 194.0369 C10H9ClNO+ 1 194.0367 1.13 + 203.0638 C11H11N2S+ 1 203.0637 0.25 + 205.0796 C11H13N2S+ 1 205.0794 1.24 + 220.0903 C11H14N3S+ 1 220.0903 0.23 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 103.0543 12803.4 21 + 109.0108 3467.3 5 + 115.0543 3515.8 6 + 123.0261 1115.7 1 + 130.0653 59261.4 101 + 131.0731 79945.8 136 + 134.006 3489.7 5 + 136.0217 13306.6 22 + 139.031 19320.8 33 + 149.0154 3956.5 6 + 150.0374 6859.8 11 + 151.0184 1609.7 2 + 158.0603 67690.4 115 + 166.042 421983.9 722 + 175.0322 2209 3 + 177.0483 105978 181 + 194.0369 583248.9 999 + 203.0638 6531.6 11 + 205.0796 2918.6 4 + 220.0903 4827.2 8 +// diff --git a/UFZ/MSBNK-UFZ-WANA2166237762PH.txt b/UFZ/MSBNK-UFZ-WANA2166237762PH.txt new file mode 100644 index 00000000000..4ad25e58929 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2166237762PH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA2166237762PH +RECORD_TITLE: Ziprasidone; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ziprasidone +CH$NAME: 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H21ClN4OS +CH$EXACT_MASS: 412.112459972 +CH$SMILES: ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1 +CH$IUPAC: InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27) +CH$LINK: CAS 122883-93-6 +CH$LINK: CHEBI 10119 +CH$LINK: KEGG C07568 +CH$LINK: PUBCHEM CID:60854 +CH$LINK: INCHIKEY MVWVFYHBGMAFLY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 54841 +CH$LINK: COMPTOX DTXSID4023753 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.187 min +MS$FOCUSED_ION: BASE_PEAK 413.1211 +MS$FOCUSED_ION: PRECURSOR_M/Z 413.1197 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8275721.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-067l-0900000000-001e5f2c6c1da40612e8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 103.0547 C8H7+ 1 103.0542 4.74 + 123.0267 C7H7S+ 1 123.0263 3.39 + 130.0657 C9H8N+ 1 130.0651 4.51 + 131.0735 C9H9N+ 1 131.073 4.25 + 136.0222 C7H6NS+ 1 136.0215 4.55 + 139.0315 C8H8Cl+ 1 139.0309 4.57 + 149.016 C9H6Cl+ 1 149.0153 4.73 + 150.0377 C8H8NS+ 1 150.0372 3.65 + 152.0172 C4H9ClN2S+ 2 152.0169 1.65 + 158.0608 C7H11ClN2+ 2 158.0605 1.53 + 159.0685 C7H12ClN2+ 2 159.0684 1.23 + 166.0425 C9H9ClN+ 2 166.0418 4.39 + 175.0344 C8H12ClS+ 1 175.0343 0.95 + 177.0488 C9H9N2S+ 1 177.0481 4.21 + 194.0375 C10H9ClNO+ 2 194.0367 4.28 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 103.0547 19089.8 90 + 123.0267 1108.1 5 + 130.0657 63694.9 301 + 131.0735 78272.8 370 + 136.0222 7511 35 + 139.0315 20078.1 95 + 149.016 4404.2 20 + 150.0377 3524.6 16 + 152.0172 2089.5 9 + 158.0608 29456.6 139 + 159.0685 176560.1 836 + 166.0425 210888.6 999 + 175.0344 1300.8 6 + 177.0488 31490.4 149 + 194.0375 123418.9 584 +// diff --git a/UFZ/MSBNK-UFZ-WANA216625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA216625AF82PH.txt new file mode 100644 index 00000000000..f07177244cc --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA216625AF82PH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA216625AF82PH +RECORD_TITLE: Ziprasidone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ziprasidone +CH$NAME: 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H21ClN4OS +CH$EXACT_MASS: 412.112459972 +CH$SMILES: ClC1=C(CCN2CCN(CC2)C2=NSC3=CC=CC=C23)C=C2CC(=O)NC2=C1 +CH$IUPAC: InChI=1S/C21H21ClN4OS/c22-17-13-18-15(12-20(27)23-18)11-14(17)5-6-25-7-9-26(10-8-25)21-16-3-1-2-4-19(16)28-24-21/h1-4,11,13H,5-10,12H2,(H,23,27) +CH$LINK: CAS 122883-93-6 +CH$LINK: CHEBI 10119 +CH$LINK: KEGG C07568 +CH$LINK: PUBCHEM CID:60854 +CH$LINK: INCHIKEY MVWVFYHBGMAFLY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 54841 +CH$LINK: COMPTOX DTXSID4023753 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.187 min +MS$FOCUSED_ION: BASE_PEAK 413.1211 +MS$FOCUSED_ION: PRECURSOR_M/Z 413.1197 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8275721.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05o0-0900000000-60d5227572e2b1f7b67b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 103.0547 C8H7+ 1 103.0542 4.22 + 109.011 C6H5S+ 1 109.0106 3.4 + 115.0547 C9H7+ 1 115.0542 4.37 + 130.0657 C9H8N+ 1 130.0651 4.16 + 131.0735 C9H9N+ 1 131.073 3.9 + 134.0064 C7H4NS+ 1 134.0059 3.48 + 136.0219 C7H6NS+ 1 136.0215 2.87 + 139.0314 C8H8Cl+ 1 139.0309 3.8 + 150.0377 C8H8NS+ 1 150.0372 3.55 + 151.0187 C8H6ClN+ 1 151.0183 2.45 + 152.0167 C4H9ClN2S+ 2 152.0169 -1.37 + 158.0607 C7H11ClN2+ 2 158.0605 0.85 + 159.0685 C7H12ClN2+ 2 159.0684 0.84 + 166.0425 C9H9ClN+ 1 166.0418 4.21 + 175.0342 C8H12ClS+ 1 175.0343 -0.36 + 177.0487 C9H9N2S+ 1 177.0481 3.43 + 194.0374 C10H9ClNO+ 2 194.0367 3.73 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 103.0547 29475 292 + 109.011 3747.1 37 + 115.0547 2283.3 22 + 130.0657 61758.2 612 + 131.0735 75466.8 748 + 134.0064 3371.5 33 + 136.0219 4414.1 43 + 139.0314 15704.9 155 + 150.0377 1836.1 18 + 151.0187 2869.6 28 + 152.0167 1649.4 16 + 158.0607 11891.2 117 + 159.0685 80105.3 794 + 166.0425 100782.7 999 + 175.0342 1076 10 + 177.0487 9115.5 90 + 194.0374 25722.1 254 +// diff --git a/UFZ/MSBNK-UFZ-WANA216701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA216701AD6CPH.txt new file mode 100644 index 00000000000..7cb2f64cfa5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA216701AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA216701AD6CPH +RECORD_TITLE: Amoxicillin; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amoxicillin +CH$NAME: (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H19N3O5S +CH$EXACT_MASS: 365.104541708 +CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CC=C(O)C=C3)C(=O)N2[C@H]1C(O)=O +CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 +CH$LINK: CAS 26787-78-0 +CH$LINK: CHEBI 2676 +CH$LINK: KEGG C06827 +CH$LINK: PUBCHEM CID:33613 +CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: CHEMSPIDER 31006 +CH$LINK: COMPTOX DTXSID3037044 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.959 min +MS$FOCUSED_ION: BASE_PEAK 116.9864 +MS$FOCUSED_ION: PRECURSOR_M/Z 366.1118 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 142398.56 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0900000000-1cc7124881417060f246 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 160.0433 C6H10NO2S+ 1 160.0427 4.21 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 160.0433 9310.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA216703B085PH.txt b/UFZ/MSBNK-UFZ-WANA216703B085PH.txt new file mode 100644 index 00000000000..df583f686cd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA216703B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA216703B085PH +RECORD_TITLE: Amoxicillin; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amoxicillin +CH$NAME: (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H19N3O5S +CH$EXACT_MASS: 365.104541708 +CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CC=C(O)C=C3)C(=O)N2[C@H]1C(O)=O +CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 +CH$LINK: CAS 26787-78-0 +CH$LINK: CHEBI 2676 +CH$LINK: KEGG C06827 +CH$LINK: PUBCHEM CID:33613 +CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: CHEMSPIDER 31006 +CH$LINK: COMPTOX DTXSID3037044 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.959 min +MS$FOCUSED_ION: BASE_PEAK 116.9864 +MS$FOCUSED_ION: PRECURSOR_M/Z 366.1118 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 142398.56 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0900000000-075881bf8faec8ca5345 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 160.0434 C6H10NO2S+ 1 160.0427 4.3 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 160.0434 16104 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA216705070APH.txt b/UFZ/MSBNK-UFZ-WANA216705070APH.txt new file mode 100644 index 00000000000..0d3af3a75c0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA216705070APH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA216705070APH +RECORD_TITLE: Amoxicillin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amoxicillin +CH$NAME: (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H19N3O5S +CH$EXACT_MASS: 365.104541708 +CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CC=C(O)C=C3)C(=O)N2[C@H]1C(O)=O +CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 +CH$LINK: CAS 26787-78-0 +CH$LINK: CHEBI 2676 +CH$LINK: KEGG C06827 +CH$LINK: PUBCHEM CID:33613 +CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: CHEMSPIDER 31006 +CH$LINK: COMPTOX DTXSID3037044 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.959 min +MS$FOCUSED_ION: BASE_PEAK 116.9864 +MS$FOCUSED_ION: PRECURSOR_M/Z 366.1118 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 142398.56 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0900000000-1cc7124881417060f246 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 160.0433 C6H10NO2S+ 1 160.0427 4.21 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 160.0433 12122.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2167213166PH.txt b/UFZ/MSBNK-UFZ-WANA2167213166PH.txt new file mode 100644 index 00000000000..8a802c3dcbd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2167213166PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA2167213166PH +RECORD_TITLE: Amoxicillin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amoxicillin +CH$NAME: (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H19N3O5S +CH$EXACT_MASS: 365.104541708 +CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CC=C(O)C=C3)C(=O)N2[C@H]1C(O)=O +CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 +CH$LINK: CAS 26787-78-0 +CH$LINK: CHEBI 2676 +CH$LINK: KEGG C06827 +CH$LINK: PUBCHEM CID:33613 +CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: CHEMSPIDER 31006 +CH$LINK: COMPTOX DTXSID3037044 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.916 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 366.1118 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 271467.47 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0900000000-00b95289ce3bdf98da4a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 85.04 C3H5N2O+ 1 85.0396 3.84 + 87.0267 C4H7S+ 1 87.0263 4.36 + 113.035 C4H5N2O2+ 1 113.0346 4.39 + 114.0377 C5H8NS+ 1 114.0372 4.24 + 160.0434 C6H10NO2S+ 1 160.0427 4.32 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 85.04 3270.5 66 + 87.0267 3905.9 79 + 113.035 1683.5 34 + 114.0377 48920.6 999 + 160.0434 14839.4 303 +// diff --git a/UFZ/MSBNK-UFZ-WANA2167237762PH.txt b/UFZ/MSBNK-UFZ-WANA2167237762PH.txt new file mode 100644 index 00000000000..04971d49d49 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2167237762PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA2167237762PH +RECORD_TITLE: Amoxicillin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amoxicillin +CH$NAME: (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H19N3O5S +CH$EXACT_MASS: 365.104541708 +CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CC=C(O)C=C3)C(=O)N2[C@H]1C(O)=O +CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 +CH$LINK: CAS 26787-78-0 +CH$LINK: CHEBI 2676 +CH$LINK: KEGG C06827 +CH$LINK: PUBCHEM CID:33613 +CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: CHEMSPIDER 31006 +CH$LINK: COMPTOX DTXSID3037044 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.916 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 366.1118 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 271467.47 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-2900000000-b8d5f8be336d79a1ccb7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0654 C4H8N+ 1 70.0651 3.49 + 85.04 C3H5N2O+ 1 85.0396 4.74 + 87.0266 C4H7S+ 1 87.0263 4.01 + 113.035 C4H5N2O2+ 1 113.0346 3.85 + 114.0376 C5H8NS+ 1 114.0372 3.9 + 160.0434 C6H10NO2S+ 1 160.0427 4.32 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 70.0654 1250.3 29 + 85.04 3924.9 91 + 87.0266 7204.9 168 + 113.035 1432.6 33 + 114.0376 42660.1 999 + 160.0434 3314.1 77 +// diff --git a/UFZ/MSBNK-UFZ-WANA216725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA216725AF82PH.txt new file mode 100644 index 00000000000..2e0d7aefc3d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA216725AF82PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA216725AF82PH +RECORD_TITLE: Amoxicillin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amoxicillin +CH$NAME: (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H19N3O5S +CH$EXACT_MASS: 365.104541708 +CH$SMILES: CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)C3=CC=C(O)C=C3)C(=O)N2[C@H]1C(O)=O +CH$IUPAC: InChI=1S/C16H19N3O5S/c1-16(2)11(15(23)24)19-13(22)10(14(19)25-16)18-12(21)9(17)7-3-5-8(20)6-4-7/h3-6,9-11,14,20H,17H2,1-2H3,(H,18,21)(H,23,24)/t9-,10-,11+,14-/m1/s1 +CH$LINK: CAS 26787-78-0 +CH$LINK: CHEBI 2676 +CH$LINK: KEGG C06827 +CH$LINK: PUBCHEM CID:33613 +CH$LINK: INCHIKEY LSQZJLSUYDQPKJ-NJBDSQKTSA-N +CH$LINK: CHEMSPIDER 31006 +CH$LINK: COMPTOX DTXSID3037044 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.916 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 366.1118 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 271467.47 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-4900000000-367682f02ad9e77b85df +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0654 C4H8N+ 1 70.0651 3.71 + 85.04 C3H5N2O+ 1 85.0396 4.2 + 87.0266 C4H7S+ 1 87.0263 3.93 + 114.0377 C5H8NS+ 1 114.0372 4.37 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 70.0654 2179.9 98 + 85.04 2302.5 104 + 87.0266 7380.4 333 + 114.0377 22094.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA219301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA219301AD6CPH.txt new file mode 100644 index 00000000000..91550833cbc --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA219301AD6CPH.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-UFZ-WANA219301AD6CPH +RECORD_TITLE: Aldosterone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Aldosterone +CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.193673996 +CH$SMILES: [H][C@@]12CC[C@H](C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O +CH$IUPAC: InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 +CH$LINK: CAS 52-39-1 +CH$LINK: CHEBI 27584 +CH$LINK: KEGG C01780 +CH$LINK: LIPIDMAPS LMST02030026 +CH$LINK: PUBCHEM CID:5839 +CH$LINK: INCHIKEY PQSUYGKTWSAVDQ-ZVIOFETBSA-N +CH$LINK: CHEMSPIDER 5633 +CH$LINK: COMPTOX DTXSID7022419 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.807 min +MS$FOCUSED_ION: BASE_PEAK 361.2009 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7776188 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03dl-0009000000-1c3073e5384f4a34cc89 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.0806 C10H11O+ 1 147.0804 1.26 + 307.1704 C21H23O2+ 1 307.1693 3.83 + 325.1803 C21H25O3+ 1 325.1798 1.61 + 343.1908 C21H27O4+ 1 343.1904 1.25 + 361.2009 C21H29O5+ 1 361.201 -0.25 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 147.0806 1218.9 141 + 307.1704 1894.9 219 + 325.1803 3881.7 450 + 343.1908 6956.9 807 + 361.2009 8612 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA219303B085PH.txt b/UFZ/MSBNK-UFZ-WANA219303B085PH.txt new file mode 100644 index 00000000000..5df259f3980 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA219303B085PH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA219303B085PH +RECORD_TITLE: Aldosterone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Aldosterone +CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.193673996 +CH$SMILES: [H][C@@]12CC[C@H](C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O +CH$IUPAC: InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 +CH$LINK: CAS 52-39-1 +CH$LINK: CHEBI 27584 +CH$LINK: KEGG C01780 +CH$LINK: LIPIDMAPS LMST02030026 +CH$LINK: PUBCHEM CID:5839 +CH$LINK: INCHIKEY PQSUYGKTWSAVDQ-ZVIOFETBSA-N +CH$LINK: CHEMSPIDER 5633 +CH$LINK: COMPTOX DTXSID7022419 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.807 min +MS$FOCUSED_ION: BASE_PEAK 361.2009 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7776188 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-06tg-0209000000-7a54a812d385b089c8fb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.0805 C10H11O+ 1 147.0804 0.12 + 279.174 C20H23O+ 1 279.1743 -1.26 + 307.1692 C21H23O2+ 1 307.1693 -0.14 + 325.1797 C21H25O3+ 1 325.1798 -0.36 + 343.19 C21H27O4+ 1 343.1904 -1.24 + 361.2003 C21H29O5+ 1 361.201 -1.94 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 147.0805 2991.4 717 + 279.174 1085.5 260 + 307.1692 2566.7 616 + 325.1797 2156.6 517 + 343.19 4162.4 999 + 361.2003 3569.6 856 +// diff --git a/UFZ/MSBNK-UFZ-WANA219305070APH.txt b/UFZ/MSBNK-UFZ-WANA219305070APH.txt new file mode 100644 index 00000000000..8cf5407d249 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA219305070APH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA219305070APH +RECORD_TITLE: Aldosterone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Aldosterone +CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.193673996 +CH$SMILES: [H][C@@]12CC[C@H](C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O +CH$IUPAC: InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 +CH$LINK: CAS 52-39-1 +CH$LINK: CHEBI 27584 +CH$LINK: KEGG C01780 +CH$LINK: LIPIDMAPS LMST02030026 +CH$LINK: PUBCHEM CID:5839 +CH$LINK: INCHIKEY PQSUYGKTWSAVDQ-ZVIOFETBSA-N +CH$LINK: CHEMSPIDER 5633 +CH$LINK: COMPTOX DTXSID7022419 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.807 min +MS$FOCUSED_ION: BASE_PEAK 361.2009 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7776188 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0007-0609000000-2d089d08dd8191150f2b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.0805 C10H11O+ 1 147.0804 0.43 + 343.1912 C21H27O4+ 1 343.1904 2.23 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 147.0805 2040.6 747 + 343.1912 2727.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA219311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA219311C9CFPH.txt new file mode 100644 index 00000000000..638c9388549 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA219311C9CFPH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA219311C9CFPH +RECORD_TITLE: Aldosterone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Aldosterone +CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.193673996 +CH$SMILES: [H][C@@]12CC[C@H](C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O +CH$IUPAC: InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 +CH$LINK: CAS 52-39-1 +CH$LINK: CHEBI 27584 +CH$LINK: KEGG C01780 +CH$LINK: LIPIDMAPS LMST02030026 +CH$LINK: PUBCHEM CID:5839 +CH$LINK: INCHIKEY PQSUYGKTWSAVDQ-ZVIOFETBSA-N +CH$LINK: CHEMSPIDER 5633 +CH$LINK: COMPTOX DTXSID7022419 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.727 min +MS$FOCUSED_ION: BASE_PEAK 361.2011 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10902699 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-006t-0900000000-228289712f874167611a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.0807 C10H11O+ 1 147.0804 1.89 + 171.0805 C12H11O+ 1 171.0804 0.54 + 173.0967 C12H13O+ 1 173.0961 3.28 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 147.0807 5773.3 999 + 171.0805 2493.4 431 + 173.0967 2246.4 388 +// diff --git a/UFZ/MSBNK-UFZ-WANA219313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA219313D9F1PH.txt new file mode 100644 index 00000000000..68e55ddd056 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA219313D9F1PH.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UFZ-WANA219313D9F1PH +RECORD_TITLE: Aldosterone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Aldosterone +CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.193673996 +CH$SMILES: [H][C@@]12CC[C@H](C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O +CH$IUPAC: InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 +CH$LINK: CAS 52-39-1 +CH$LINK: CHEBI 27584 +CH$LINK: KEGG C01780 +CH$LINK: LIPIDMAPS LMST02030026 +CH$LINK: PUBCHEM CID:5839 +CH$LINK: INCHIKEY PQSUYGKTWSAVDQ-ZVIOFETBSA-N +CH$LINK: CHEMSPIDER 5633 +CH$LINK: COMPTOX DTXSID7022419 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.727 min +MS$FOCUSED_ION: BASE_PEAK 361.2011 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10902699 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-0910000000-bb4370cdee71da6dd755 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0649 C8H9O+ 1 121.0648 0.56 + 135.0803 C9H11O+ 1 135.0804 -0.82 + 147.0806 C10H11O+ 1 147.0804 1.27 + 171.0804 C12H11O+ 1 171.0804 -0.17 + 173.0963 C12H13O+ 1 173.0961 0.99 + 211.1113 C15H15O+ 1 211.1117 -1.87 + 223.112 C16H15O+ 1 223.1117 1.35 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 121.0649 4909.9 433 + 135.0803 1122.7 99 + 147.0806 11320.3 999 + 171.0804 6751.6 595 + 173.0963 6614.1 583 + 211.1113 1713.8 151 + 223.112 2563.7 226 +// diff --git a/UFZ/MSBNK-UFZ-WANA2193155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2193155BE0PH.txt new file mode 100644 index 00000000000..dc6d56e8a0c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2193155BE0PH.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UFZ-WANA2193155BE0PH +RECORD_TITLE: Aldosterone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Aldosterone +CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.193673996 +CH$SMILES: [H][C@@]12CC[C@H](C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O +CH$IUPAC: InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 +CH$LINK: CAS 52-39-1 +CH$LINK: CHEBI 27584 +CH$LINK: KEGG C01780 +CH$LINK: LIPIDMAPS LMST02030026 +CH$LINK: PUBCHEM CID:5839 +CH$LINK: INCHIKEY PQSUYGKTWSAVDQ-ZVIOFETBSA-N +CH$LINK: CHEMSPIDER 5633 +CH$LINK: COMPTOX DTXSID7022419 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.727 min +MS$FOCUSED_ION: BASE_PEAK 361.2011 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10902699 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-0900000000-4e4209d1521494d2a52a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0651 C8H9O+ 1 121.0648 2.26 + 135.0808 C9H11O+ 1 135.0804 2.91 + 147.0807 C10H11O+ 1 147.0804 1.79 + 171.0807 C12H11O+ 1 171.0804 1.44 + 173.0966 C12H13O+ 1 173.0961 2.93 + 211.1118 C15H15O+ 1 211.1117 0.08 + 223.1113 C16H15O+ 1 223.1117 -1.8 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 121.0651 6556.1 478 + 135.0808 1692.5 123 + 147.0807 13682.7 999 + 171.0807 5951.6 434 + 173.0966 5395.8 393 + 211.1118 1331.2 97 + 223.1113 1460.4 106 +// diff --git a/UFZ/MSBNK-UFZ-WANA2193213166PH.txt b/UFZ/MSBNK-UFZ-WANA2193213166PH.txt new file mode 100644 index 00000000000..6ab877533c8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2193213166PH.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-UFZ-WANA2193213166PH +RECORD_TITLE: Aldosterone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Aldosterone +CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.193673996 +CH$SMILES: [H][C@@]12CC[C@H](C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O +CH$IUPAC: InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 +CH$LINK: CAS 52-39-1 +CH$LINK: CHEBI 27584 +CH$LINK: KEGG C01780 +CH$LINK: LIPIDMAPS LMST02030026 +CH$LINK: PUBCHEM CID:5839 +CH$LINK: INCHIKEY PQSUYGKTWSAVDQ-ZVIOFETBSA-N +CH$LINK: CHEMSPIDER 5633 +CH$LINK: COMPTOX DTXSID7022419 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.825 min +MS$FOCUSED_ION: BASE_PEAK 361.201 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5405778 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-0900000000-83f07d77378bde1716cb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0649 C6H9O+ 1 97.0648 1.63 + 121.0649 C8H9O+ 1 121.0648 0.69 + 147.0806 C10H11O+ 1 147.0804 1.39 + 171.0803 C12H11O+ 1 171.0804 -0.63 + 223.112 C16H15O+ 1 223.1117 1.27 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 97.0649 1625.2 188 + 121.0649 6831.6 791 + 147.0806 8625.9 999 + 171.0803 5389.6 624 + 223.112 1854.9 214 +// diff --git a/UFZ/MSBNK-UFZ-WANA2193237762PH.txt b/UFZ/MSBNK-UFZ-WANA2193237762PH.txt new file mode 100644 index 00000000000..b4c62c51ecf --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2193237762PH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA2193237762PH +RECORD_TITLE: Aldosterone; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Aldosterone +CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.193673996 +CH$SMILES: [H][C@@]12CC[C@H](C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O +CH$IUPAC: InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 +CH$LINK: CAS 52-39-1 +CH$LINK: CHEBI 27584 +CH$LINK: KEGG C01780 +CH$LINK: LIPIDMAPS LMST02030026 +CH$LINK: PUBCHEM CID:5839 +CH$LINK: INCHIKEY PQSUYGKTWSAVDQ-ZVIOFETBSA-N +CH$LINK: CHEMSPIDER 5633 +CH$LINK: COMPTOX DTXSID7022419 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.825 min +MS$FOCUSED_ION: BASE_PEAK 361.201 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5405778 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-1900000000-6513961172e1ec605a53 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0652 C6H9O+ 1 97.0648 4.69 + 121.0651 C8H9O+ 1 121.0648 2.14 + 147.0808 C10H11O+ 1 147.0804 2.43 + 171.081 C12H11O+ 1 171.0804 3.21 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 97.0652 1503.2 536 + 121.0651 2799.7 999 + 147.0808 2379.5 849 + 171.081 2795 997 +// diff --git a/UFZ/MSBNK-UFZ-WANA219325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA219325AF82PH.txt new file mode 100644 index 00000000000..556b9e2a982 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA219325AF82PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA219325AF82PH +RECORD_TITLE: Aldosterone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Aldosterone +CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.193673996 +CH$SMILES: [H][C@@]12CC[C@H](C(=O)CO)[C@]1(C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C)C=O +CH$IUPAC: InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 +CH$LINK: CAS 52-39-1 +CH$LINK: CHEBI 27584 +CH$LINK: KEGG C01780 +CH$LINK: LIPIDMAPS LMST02030026 +CH$LINK: PUBCHEM CID:5839 +CH$LINK: INCHIKEY PQSUYGKTWSAVDQ-ZVIOFETBSA-N +CH$LINK: CHEMSPIDER 5633 +CH$LINK: COMPTOX DTXSID7022419 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.825 min +MS$FOCUSED_ION: BASE_PEAK 361.201 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5405778 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-ecd5501bb56e223bb72d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.065 C8H9O+ 1 121.0648 1.57 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 121.065 2204 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA219511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA219511C9CFPH.txt new file mode 100644 index 00000000000..0b31f21d2db --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA219511C9CFPH.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-UFZ-WANA219511C9CFPH +RECORD_TITLE: Paramethasone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Paramethasone +CH$NAME: (6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H29FO5 +CH$EXACT_MASS: 392.199902248 +CH$SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1 +CH$LINK: CAS 53-33-8 +CH$LINK: CHEBI 7922 +CH$LINK: KEGG D07464 +CH$LINK: PUBCHEM CID:5875 +CH$LINK: INCHIKEY MKPDWECBUAZOHP-AFYJWTTESA-N +CH$LINK: CHEMSPIDER 5664 +CH$LINK: COMPTOX DTXSID3023421 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.440 min +MS$FOCUSED_ION: BASE_PEAK 393.207 +MS$FOCUSED_ION: PRECURSOR_M/Z 393.2072 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11890558 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dr-0890000000-4077dd4d8285d6575272 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0859 C7H11+ 1 95.0855 4.08 + 121.065 C8H9O+ 1 121.0648 1.38 + 121.1014 C9H13+ 1 121.1012 1.88 + 147.0807 C10H11O+ 1 147.0804 1.69 + 171.0807 C12H11O+ 2 171.0804 1.7 + 173.0964 C12H13O+ 2 173.0961 1.87 + 185.0962 C13H13O+ 1 185.0961 0.36 + 197.0968 C14H13O+ 2 197.0961 3.63 + 209.0966 C15H13O+ 2 209.0961 2.25 + 211.1116 C15H15O+ 1 211.1117 -0.72 + 215.1074 C14H15O2+ 2 215.1067 3.5 + 223.1128 C13H16FO2+ 2 223.1129 -0.56 + 225.1279 C16H17O+ 2 225.1274 2.37 + 235.1118 C17H15O+ 2 235.1117 0.45 + 237.1272 C17H17O+ 1 237.1274 -0.63 + 239.1433 C17H19O+ 2 239.143 1.18 + 249.1271 C18H17O+ 1 249.1274 -1.36 + 277.1585 C17H22FO2+ 2 277.1598 -4.74 + 279.1742 C20H23O+ 2 279.1743 -0.49 + 289.1611 C18H22FO2+ 1 289.1598 4.48 + 291.174 C21H23O+ 2 291.1743 -1.05 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 95.0859 1990.8 158 + 121.065 5544.6 440 + 121.1014 1423.4 113 + 147.0807 5249.6 417 + 171.0807 12570.7 999 + 173.0964 2275.5 180 + 185.0962 2132.9 169 + 197.0968 3489.1 277 + 209.0966 1316.2 104 + 211.1116 2660.7 211 + 215.1074 1120.6 89 + 223.1128 3988 316 + 225.1279 1931.1 153 + 235.1118 2672.4 212 + 237.1272 5349.9 425 + 239.1433 6455.5 513 + 249.1271 1883.8 149 + 277.1585 2424.9 192 + 279.1742 3914.6 311 + 289.1611 1102.4 87 + 291.174 1490.1 118 +// diff --git a/UFZ/MSBNK-UFZ-WANA219513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA219513D9F1PH.txt new file mode 100644 index 00000000000..7b298d3e8d2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA219513D9F1PH.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-UFZ-WANA219513D9F1PH +RECORD_TITLE: Paramethasone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Paramethasone +CH$NAME: (6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H29FO5 +CH$EXACT_MASS: 392.199902248 +CH$SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1 +CH$LINK: CAS 53-33-8 +CH$LINK: CHEBI 7922 +CH$LINK: KEGG D07464 +CH$LINK: PUBCHEM CID:5875 +CH$LINK: INCHIKEY MKPDWECBUAZOHP-AFYJWTTESA-N +CH$LINK: CHEMSPIDER 5664 +CH$LINK: COMPTOX DTXSID3023421 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.440 min +MS$FOCUSED_ION: BASE_PEAK 393.207 +MS$FOCUSED_ION: PRECURSOR_M/Z 393.2072 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11890558 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0960000000-a837b91d0e22707294f6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0859 C7H11+ 1 95.0855 3.83 + 121.065 C8H9O+ 1 121.0648 1.89 + 121.1014 C9H13+ 1 121.1012 1.5 + 147.0808 C10H11O+ 1 147.0804 2.2 + 171.0806 C12H11O+ 1 171.0804 1.17 + 173.0962 C12H13O+ 1 173.0961 0.64 + 185.0964 C13H13O+ 2 185.0961 1.92 + 197.0966 C14H13O+ 2 197.0961 2.63 + 209.0963 C15H13O+ 2 209.0961 0.79 + 211.1124 C15H15O+ 2 211.1117 2.9 + 222.1045 C13H15FO2+ 2 222.1051 -2.7 + 223.1124 C13H16FO2+ 2 223.1129 -2.2 + 225.1276 C16H17O+ 2 225.1274 0.74 + 235.112 C17H15O+ 2 235.1117 1.17 + 237.1277 C17H17O+ 2 237.1274 1.17 + 239.1431 C17H19O+ 2 239.143 0.1 + 248.1198 C18H16O+ 2 248.1196 0.84 + 261.1268 C19H17O+ 1 261.1274 -2.16 + 263.1428 C19H19O+ 1 263.143 -0.97 + 277.1601 C17H22FO2+ 1 277.1598 1.1 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 95.0859 2212.8 122 + 121.065 7382 407 + 121.1014 1381.5 76 + 147.0808 7166.1 395 + 171.0806 18098.9 999 + 173.0962 2120.1 117 + 185.0964 2966.3 163 + 197.0966 6013.1 331 + 209.0963 2154.3 118 + 211.1124 3901.2 215 + 222.1045 1777.1 98 + 223.1124 3874.5 213 + 225.1276 1699.4 93 + 235.112 2823.7 155 + 237.1277 4182.2 230 + 239.1431 3600.3 198 + 248.1198 1240.1 68 + 261.1268 1374.2 75 + 263.1428 2352.1 129 + 277.1601 1363.5 75 +// diff --git a/UFZ/MSBNK-UFZ-WANA2195155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2195155BE0PH.txt new file mode 100644 index 00000000000..439ab6e6ac6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2195155BE0PH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA2195155BE0PH +RECORD_TITLE: Paramethasone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Paramethasone +CH$NAME: (6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H29FO5 +CH$EXACT_MASS: 392.199902248 +CH$SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C22H29FO5/c1-11-6-14-13-8-16(23)15-7-12(25)4-5-20(15,2)19(13)17(26)9-21(14,3)22(11,28)18(27)10-24/h4-5,7,11,13-14,16-17,19,24,26,28H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19-,20+,21+,22+/m1/s1 +CH$LINK: CAS 53-33-8 +CH$LINK: CHEBI 7922 +CH$LINK: KEGG D07464 +CH$LINK: PUBCHEM CID:5875 +CH$LINK: INCHIKEY MKPDWECBUAZOHP-AFYJWTTESA-N +CH$LINK: CHEMSPIDER 5664 +CH$LINK: COMPTOX DTXSID3023421 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.440 min +MS$FOCUSED_ION: BASE_PEAK 393.207 +MS$FOCUSED_ION: PRECURSOR_M/Z 393.2072 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11890558 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0930000000-eda9acbb65ea92d433ac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0649 C8H9O+ 1 121.0648 1 + 147.0811 C10H11O+ 2 147.0804 4.59 + 171.0807 C12H11O+ 1 171.0804 1.44 + 197.0961 C14H13O+ 1 197.0961 0.07 + 209.0967 C15H13O+ 2 209.0961 2.68 + 211.1124 C15H15O+ 2 211.1117 3.19 + 222.1051 C13H15FO2+ 1 222.1051 0.18 + 235.1117 C17H15O+ 1 235.1117 -0.26 + 248.1186 C18H16O+ 1 248.1196 -4.08 + 289.1589 C18H22FO2+ 2 289.1598 -3.22 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 121.0649 5083.8 599 + 147.0811 2970.8 350 + 171.0807 8469.7 999 + 197.0961 2189.9 258 + 209.0967 1399.1 165 + 211.1124 1038 122 + 222.1051 1581.6 186 + 235.1117 1801.4 212 + 248.1186 1062.4 125 + 289.1589 933.9 110 +// diff --git a/UFZ/MSBNK-UFZ-WANA220401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA220401AD6CPH.txt new file mode 100644 index 00000000000..a229d86cd03 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA220401AD6CPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA220401AD6CPH +RECORD_TITLE: Terbinafine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Terbinafine +CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H25N +CH$EXACT_MASS: 291.1986998 +CH$SMILES: CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ +CH$LINK: CAS 91161-71-6 +CH$LINK: CHEBI 9448 +CH$LINK: KEGG D02375 +CH$LINK: PUBCHEM CID:1549008 +CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-N +CH$LINK: CHEMSPIDER 1266005 +CH$LINK: COMPTOX DTXSID2023640 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.613 min +MS$FOCUSED_ION: BASE_PEAK 292.2068 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.206 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 112828384 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0090000000-1b7497bbcf92695e517f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0543 C7H7+ 1 91.0542 0.81 + 141.0699 C11H9+ 1 141.0699 -0.06 + 170.0968 C12H12N+ 1 170.0964 2.2 + 292.2058 C21H26N+ 1 292.206 -0.52 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 91.0543 39602.7 1 + 141.0699 716444 22 + 170.0968 60888.8 1 + 292.2058 31489526 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA220403B085PH.txt b/UFZ/MSBNK-UFZ-WANA220403B085PH.txt new file mode 100644 index 00000000000..fca2cccd9cb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA220403B085PH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA220403B085PH +RECORD_TITLE: Terbinafine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Terbinafine +CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H25N +CH$EXACT_MASS: 291.1986998 +CH$SMILES: CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ +CH$LINK: CAS 91161-71-6 +CH$LINK: CHEBI 9448 +CH$LINK: KEGG D02375 +CH$LINK: PUBCHEM CID:1549008 +CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-N +CH$LINK: CHEMSPIDER 1266005 +CH$LINK: COMPTOX DTXSID2023640 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.613 min +MS$FOCUSED_ION: BASE_PEAK 292.2068 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.206 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 112828384 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0490000000-d8f322d1cb8eb91105b0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0541 C6H7+ 1 79.0542 -1.59 + 91.0543 C7H7+ 1 91.0542 0.65 + 93.0698 C7H9+ 1 93.0699 -0.47 + 105.0699 C8H9+ 1 105.0699 0.28 + 121.1012 C9H13+ 1 121.1012 -0.1 + 141.0698 C11H9+ 1 141.0699 -0.27 + 150.1277 C10H16N+ 1 150.1277 0.05 + 165.0701 C13H9+ 1 165.0699 1.27 + 170.0963 C12H12N+ 1 170.0964 -0.49 + 179.0856 C14H11+ 1 179.0855 0.26 + 193.1015 C15H13+ 1 193.1012 1.61 + 205.1013 C16H13+ 1 205.1012 0.43 + 219.1162 C17H15+ 1 219.1168 -2.76 + 236.143 C17H18N+ 1 236.1434 -1.43 + 249.1637 C19H21+ 1 249.1638 -0.28 + 261.1639 C20H21+ 1 261.1638 0.29 + 292.2058 C21H26N+ 1 292.206 -0.52 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 79.0541 63425.6 2 + 91.0543 89282.2 3 + 93.0698 1114995.8 49 + 105.0699 100805.1 4 + 121.1012 325186.2 14 + 141.0698 11242622 497 + 150.1277 379459.3 16 + 165.0701 42559.1 1 + 170.0963 530189.8 23 + 179.0856 89899.9 3 + 193.1015 42871.8 1 + 205.1013 376091.4 16 + 219.1162 44730.4 1 + 236.143 119665 5 + 249.1637 69253 3 + 261.1639 190964.7 8 + 292.2058 22591558 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA220405070APH.txt b/UFZ/MSBNK-UFZ-WANA220405070APH.txt new file mode 100644 index 00000000000..e9470baf722 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA220405070APH.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-UFZ-WANA220405070APH +RECORD_TITLE: Terbinafine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Terbinafine +CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H25N +CH$EXACT_MASS: 291.1986998 +CH$SMILES: CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ +CH$LINK: CAS 91161-71-6 +CH$LINK: CHEBI 9448 +CH$LINK: KEGG D02375 +CH$LINK: PUBCHEM CID:1549008 +CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-N +CH$LINK: CHEMSPIDER 1266005 +CH$LINK: COMPTOX DTXSID2023640 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.613 min +MS$FOCUSED_ION: BASE_PEAK 292.2068 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.206 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 112828384 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-1910000000-8d582b420fdcda03914d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0541 C6H7+ 1 79.0542 -1.59 + 91.0543 C7H7+ 1 91.0542 0.4 + 93.0698 C7H9+ 1 93.0699 -0.56 + 105.0698 C8H9+ 1 105.0699 -0.88 + 119.0856 C9H11+ 1 119.0855 0.72 + 121.1011 C9H13+ 1 121.1012 -0.29 + 141.0698 C11H9+ 1 141.0699 -0.38 + 150.1276 C10H16N+ 1 150.1277 -0.77 + 165.0692 C13H9+ 1 165.0699 -4.18 + 170.0964 C12H12N+ 1 170.0964 -0.04 + 179.0855 C14H11+ 1 179.0855 -0.34 + 193.1015 C15H13+ 1 193.1012 1.61 + 205.1011 C16H13+ 1 205.1012 -0.32 + 219.1166 C17H15+ 1 219.1168 -0.95 + 235.148 C18H19+ 1 235.1481 -0.74 + 236.1433 C17H18N+ 1 236.1434 -0.27 + 261.1639 C20H21+ 1 261.1638 0.29 + 292.2059 C21H26N+ 1 292.206 -0.41 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 79.0541 260921.9 9 + 91.0543 161518.3 5 + 93.0698 3462077 128 + 105.0698 389581.7 14 + 119.0856 90251 3 + 121.1011 860185.5 31 + 141.0698 26923710 999 + 150.1276 523803.4 19 + 165.0692 49653.2 1 + 170.0964 754914.6 28 + 179.0855 94620.8 3 + 193.1015 54417.5 2 + 205.1011 370073.7 13 + 219.1166 43465.2 1 + 235.148 38249.6 1 + 236.1433 131512.9 4 + 261.1639 205878.1 7 + 292.2059 3865758.2 143 +// diff --git a/UFZ/MSBNK-UFZ-WANA220411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA220411C9CFPH.txt new file mode 100644 index 00000000000..97627dd5b61 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA220411C9CFPH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA220411C9CFPH +RECORD_TITLE: Terbinafine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Terbinafine +CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H25N +CH$EXACT_MASS: 291.1986998 +CH$SMILES: CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ +CH$LINK: CAS 91161-71-6 +CH$LINK: CHEBI 9448 +CH$LINK: KEGG D02375 +CH$LINK: PUBCHEM CID:1549008 +CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-N +CH$LINK: CHEMSPIDER 1266005 +CH$LINK: COMPTOX DTXSID2023640 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.665 min +MS$FOCUSED_ION: BASE_PEAK 292.2069 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.206 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 41812240 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-1900000000-64320c614b23d0f3dbc5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -4.38 + 77.0385 C6H5+ 1 77.0386 -0.48 + 79.0542 C6H7+ 1 79.0542 -0.7 + 91.0542 C7H7+ 1 91.0542 -0.05 + 93.0699 C7H9+ 1 93.0699 0.01 + 105.0699 C8H9+ 1 105.0699 -0.06 + 106.0777 C8H10+ 1 106.0777 -0.36 + 119.0855 C9H11+ 1 119.0855 -0.33 + 121.1011 C9H13+ 1 121.1012 -0.64 + 141.0699 C11H9+ 1 141.0699 -0.02 + 150.1277 C10H16N+ 1 150.1277 -0.13 + 170.0965 C12H12N+ 1 170.0964 0.51 + 179.0854 C14H11+ 1 179.0855 -0.93 + 205.1011 C16H13+ 1 205.1012 -0.26 + 207.1173 C16H15+ 1 207.1168 2.13 + 261.1637 C20H21+ 1 261.1638 -0.44 + 292.2058 C21H26N+ 1 292.206 -0.59 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 57.0696 26611.2 1 + 77.0385 25874.9 1 + 79.0542 178953.4 12 + 91.0542 141895.8 9 + 93.0699 1870209.4 131 + 105.0699 376582.3 26 + 106.0777 26301.6 1 + 119.0855 49148.5 3 + 121.1011 236358.4 16 + 141.0699 14179294 999 + 150.1277 121761.4 8 + 170.0965 207834.4 14 + 179.0854 31146.8 2 + 205.1011 106383.5 7 + 207.1173 16286 1 + 261.1637 43725.4 3 + 292.2058 79545.5 5 +// diff --git a/UFZ/MSBNK-UFZ-WANA220413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA220413D9F1PH.txt new file mode 100644 index 00000000000..bc4720e85c6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA220413D9F1PH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA220413D9F1PH +RECORD_TITLE: Terbinafine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Terbinafine +CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H25N +CH$EXACT_MASS: 291.1986998 +CH$SMILES: CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ +CH$LINK: CAS 91161-71-6 +CH$LINK: CHEBI 9448 +CH$LINK: KEGG D02375 +CH$LINK: PUBCHEM CID:1549008 +CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-N +CH$LINK: CHEMSPIDER 1266005 +CH$LINK: COMPTOX DTXSID2023640 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.665 min +MS$FOCUSED_ION: BASE_PEAK 292.2069 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.206 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 41812240 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-1900000000-f23926dbd0803c5ba9ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 1 77.0386 0.12 + 79.0542 C6H7+ 1 79.0542 -0.12 + 91.0543 C7H7+ 1 91.0542 0.79 + 93.0699 C7H9+ 1 93.0699 0.51 + 103.0543 C8H7+ 1 103.0542 0.24 + 105.0699 C8H9+ 1 105.0699 0.66 + 106.0778 C8H10+ 1 106.0777 0.58 + 119.0856 C9H11+ 1 119.0855 0.76 + 121.1012 C9H13+ 1 121.1012 -0.01 + 141.0699 C11H9+ 1 141.0699 0.52 + 150.1277 C10H16N+ 1 150.1277 -0.43 + 165.0695 C13H9+ 1 165.0699 -2.46 + 170.0964 C12H12N+ 1 170.0964 0.06 + 179.0858 C14H11+ 1 179.0855 1.54 + 204.0942 C16H12+ 1 204.0934 4.14 + 205.1012 C16H13+ 1 205.1012 0.19 + 261.1633 C20H21+ 1 261.1638 -1.96 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 77.0386 32953.9 5 + 79.0542 122950 19 + 91.0543 142407.5 22 + 93.0699 782503.2 122 + 103.0543 9424.3 1 + 105.0699 196124.1 30 + 106.0778 20696.1 3 + 119.0856 38933 6 + 121.1012 49413.8 7 + 141.0699 6360489 999 + 150.1277 33968.6 5 + 165.0695 7110.7 1 + 170.0964 57489.1 9 + 179.0858 9992.8 1 + 204.0942 6533.5 1 + 205.1012 23645.2 3 + 261.1633 10081.1 1 +// diff --git a/UFZ/MSBNK-UFZ-WANA2204155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2204155BE0PH.txt new file mode 100644 index 00000000000..9af013dd9f3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2204155BE0PH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA2204155BE0PH +RECORD_TITLE: Terbinafine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Terbinafine +CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H25N +CH$EXACT_MASS: 291.1986998 +CH$SMILES: CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ +CH$LINK: CAS 91161-71-6 +CH$LINK: CHEBI 9448 +CH$LINK: KEGG D02375 +CH$LINK: PUBCHEM CID:1549008 +CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-N +CH$LINK: CHEMSPIDER 1266005 +CH$LINK: COMPTOX DTXSID2023640 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.665 min +MS$FOCUSED_ION: BASE_PEAK 292.2069 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.206 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 41812240 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-1900000000-e509ca77333ea56ab78d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -2.51 + 77.0385 C6H5+ 1 77.0386 -0.78 + 79.0542 C6H7+ 1 79.0542 -0.8 + 81.0698 C6H9+ 1 81.0699 -1.02 + 91.0542 C7H7+ 1 91.0542 -0.05 + 93.0699 C7H9+ 1 93.0699 -0.15 + 103.0542 C8H7+ 1 103.0542 -0.2 + 105.0698 C8H9+ 1 105.0699 -0.28 + 106.0777 C8H10+ 1 106.0777 0 + 115.0543 C9H7+ 1 115.0542 0.64 + 119.0855 C9H11+ 1 119.0855 0.12 + 121.1011 C9H13+ 1 121.1012 -0.27 + 141.0698 C11H9+ 1 141.0699 -0.24 + 150.1276 C10H16N+ 1 150.1277 -0.63 + 170.0964 C12H12N+ 1 170.0964 -0.39 + 179.0849 C14H11+ 1 179.0855 -3.75 + 205.1011 C16H13+ 1 205.1012 -0.56 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 57.0697 5343.1 1 + 77.0385 62613.8 14 + 79.0542 95066.2 22 + 81.0698 6416.7 1 + 91.0542 150333.2 35 + 93.0699 386186.2 91 + 103.0542 19144.1 4 + 105.0698 121441 28 + 106.0777 16591.7 3 + 115.0543 10562.2 2 + 119.0855 22063 5 + 121.1011 8318.4 1 + 141.0698 4209535 999 + 150.1276 7271.7 1 + 170.0964 26213.5 6 + 179.0849 5244 1 + 205.1011 5064.9 1 +// diff --git a/UFZ/MSBNK-UFZ-WANA2204213166PH.txt b/UFZ/MSBNK-UFZ-WANA2204213166PH.txt new file mode 100644 index 00000000000..611b9b5c4fd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2204213166PH.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-UFZ-WANA2204213166PH +RECORD_TITLE: Terbinafine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Terbinafine +CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H25N +CH$EXACT_MASS: 291.1986998 +CH$SMILES: CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ +CH$LINK: CAS 91161-71-6 +CH$LINK: CHEBI 9448 +CH$LINK: KEGG D02375 +CH$LINK: PUBCHEM CID:1549008 +CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-N +CH$LINK: CHEMSPIDER 1266005 +CH$LINK: COMPTOX DTXSID2023640 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.674 min +MS$FOCUSED_ION: BASE_PEAK 292.2067 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.206 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 39536112 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-1900000000-d07b2f5b11a2224a012d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -4.38 + 67.0539 C5H7+ 1 67.0542 -4.18 + 77.0385 C6H5+ 1 77.0386 -1.1 + 79.0541 C6H7+ 1 79.0542 -1.22 + 81.0698 C6H9+ 1 81.0699 -0.88 + 91.0542 C7H7+ 1 91.0542 -0.4 + 93.0698 C7H9+ 1 93.0699 -0.33 + 103.0542 C8H7+ 1 103.0542 0 + 105.0698 C8H9+ 1 105.0699 -0.52 + 106.0777 C8H10+ 1 106.0777 -0.37 + 115.0542 C9H7+ 1 115.0542 -0.53 + 119.0855 C9H11+ 1 119.0855 -0.27 + 141.0698 C11H9+ 1 141.0699 -0.32 + 170.0963 C12H12N+ 1 170.0964 -0.49 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 55.054 23942.6 2 + 67.0539 11848.2 1 + 77.0385 240937.1 25 + 79.0541 264345.2 28 + 81.0698 29549 3 + 91.0542 422102.1 45 + 93.0698 615718.7 66 + 103.0542 58300.7 6 + 105.0698 215636.7 23 + 106.0777 43972.4 4 + 115.0542 116707.2 12 + 119.0855 34317 3 + 141.0698 9298593 999 + 170.0963 28084.8 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA2204237762PH.txt b/UFZ/MSBNK-UFZ-WANA2204237762PH.txt new file mode 100644 index 00000000000..7dc881b5a44 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2204237762PH.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-UFZ-WANA2204237762PH +RECORD_TITLE: Terbinafine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Terbinafine +CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H25N +CH$EXACT_MASS: 291.1986998 +CH$SMILES: CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ +CH$LINK: CAS 91161-71-6 +CH$LINK: CHEBI 9448 +CH$LINK: KEGG D02375 +CH$LINK: PUBCHEM CID:1549008 +CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-N +CH$LINK: CHEMSPIDER 1266005 +CH$LINK: COMPTOX DTXSID2023640 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.674 min +MS$FOCUSED_ION: BASE_PEAK 292.2067 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.206 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 39536112 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-1900000000-2f706624e5f94d434a78 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -3.96 + 67.054 C5H7+ 1 67.0542 -2.7 + 77.0385 C6H5+ 1 77.0386 -0.61 + 79.0542 C6H7+ 1 79.0542 -0.65 + 81.0698 C6H9+ 1 81.0699 -0.6 + 91.0542 C7H7+ 1 91.0542 0.1 + 93.0699 C7H9+ 1 93.0699 0.08 + 103.0543 C8H7+ 1 103.0542 0.44 + 105.0699 C8H9+ 1 105.0699 -0.08 + 106.0777 C8H10+ 1 106.0777 0.35 + 115.0542 C9H7+ 1 115.0542 0.06 + 119.0855 C9H11+ 1 119.0855 0.05 + 141.0699 C11H9+ 1 141.0699 0.01 + 165.0697 C13H9+ 1 165.0699 -1.29 + 178.0775 C14H10+ 1 178.0777 -1.08 + 203.086 C16H11+ 1 203.0855 2.32 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 55.054 21429.9 3 + 67.054 9351 1 + 77.0385 220763.9 38 + 79.0542 174051.2 30 + 81.0698 17976.4 3 + 91.0542 304632.8 53 + 93.0699 240429.6 42 + 103.0543 40567.2 7 + 105.0699 96877.1 16 + 106.0777 23508.7 4 + 115.0542 314313.5 54 + 119.0855 26699.7 4 + 141.0699 5710446.5 999 + 165.0697 6541.7 1 + 178.0775 8812.2 1 + 203.086 6492.2 1 +// diff --git a/UFZ/MSBNK-UFZ-WANA220425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA220425AF82PH.txt new file mode 100644 index 00000000000..9b88f6b3a7d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA220425AF82PH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA220425AF82PH +RECORD_TITLE: Terbinafine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Terbinafine +CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H25N +CH$EXACT_MASS: 291.1986998 +CH$SMILES: CN(C\C=C\C#CC(C)(C)C)CC1=CC=CC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C21H25N/c1-21(2,3)15-8-5-9-16-22(4)17-19-13-10-12-18-11-6-7-14-20(18)19/h5-7,9-14H,16-17H2,1-4H3/b9-5+ +CH$LINK: CAS 91161-71-6 +CH$LINK: CHEBI 9448 +CH$LINK: KEGG D02375 +CH$LINK: PUBCHEM CID:1549008 +CH$LINK: INCHIKEY DOMXUEMWDBAQBQ-WEVVVXLNSA-N +CH$LINK: CHEMSPIDER 1266005 +CH$LINK: COMPTOX DTXSID2023640 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.674 min +MS$FOCUSED_ION: BASE_PEAK 292.2067 +MS$FOCUSED_ION: PRECURSOR_M/Z 292.206 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 39536112 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-1900000000-9dd925a2750a7d5e04dc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -3.82 + 67.054 C5H7+ 1 67.0542 -2.81 + 77.0385 C6H5+ 1 77.0386 -1.1 + 79.0541 C6H7+ 1 79.0542 -1.03 + 81.0698 C6H9+ 1 81.0699 -1.16 + 91.0542 C7H7+ 1 91.0542 -0.32 + 93.0699 C7H9+ 1 93.0699 -0.25 + 103.0542 C8H7+ 1 103.0542 0 + 105.0698 C8H9+ 1 105.0699 -0.52 + 106.0777 C8H10+ 1 106.0777 -0.23 + 115.0542 C9H7+ 1 115.0542 -0.27 + 119.0854 C9H11+ 1 119.0855 -0.84 + 141.0698 C11H9+ 1 141.0699 -0.21 + 165.0697 C13H9+ 1 165.0699 -0.92 + 178.0777 C14H10+ 1 178.0777 0.12 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 55.054 10949.9 3 + 67.054 4766 1 + 77.0385 153505.8 55 + 79.0541 88172.8 31 + 81.0698 9068.6 3 + 91.0542 183832.7 65 + 93.0699 74243.9 26 + 103.0542 22974.4 8 + 105.0698 30110 10 + 106.0777 7230.3 2 + 115.0542 488648.2 175 + 119.0854 9357.5 3 + 141.0698 2787818.2 999 + 165.0697 3924.1 1 + 178.0777 4118.4 1 +// diff --git a/UFZ/MSBNK-UFZ-WANA220501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA220501AD6CPH.txt new file mode 100644 index 00000000000..7f3108ed4ba --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA220501AD6CPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA220501AD6CPH +RECORD_TITLE: Clopidogrel; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clopidogrel +CH$NAME: Methyl 2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl)acetate +CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H16ClNO2S +CH$EXACT_MASS: 321.059027432 +CH$SMILES: COC(=O)C(N1CCC2=C(C1)C=CS2)C1=CC=CC=C1Cl +CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3 +CH$LINK: CAS 94188-84-8 +CH$LINK: CHEBI 103977 +CH$LINK: PUBCHEM CID:2806 +CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2704 +CH$LINK: COMPTOX DTXSID70861221 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.879 min +MS$FOCUSED_ION: BASE_PEAK 322.0676 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.0663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26425826 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0009000000-a26a45b054f52ee78cd8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 184.0525 C9H11ClNO+ 2 184.0524 0.89 + 212.0473 C10H11ClNO2+ 1 212.0473 0.21 + 322.0663 C16H17ClNO2S+ 1 322.0663 -0.01 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 184.0525 31244.1 11 + 212.0473 61529.8 22 + 322.0663 2712681.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA220503B085PH.txt b/UFZ/MSBNK-UFZ-WANA220503B085PH.txt new file mode 100644 index 00000000000..22b2ac5de45 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA220503B085PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA220503B085PH +RECORD_TITLE: Clopidogrel; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clopidogrel +CH$NAME: Methyl 2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl)acetate +CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H16ClNO2S +CH$EXACT_MASS: 321.059027432 +CH$SMILES: COC(=O)C(N1CCC2=C(C1)C=CS2)C1=CC=CC=C1Cl +CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3 +CH$LINK: CAS 94188-84-8 +CH$LINK: CHEBI 103977 +CH$LINK: PUBCHEM CID:2806 +CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2704 +CH$LINK: COMPTOX DTXSID70861221 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.879 min +MS$FOCUSED_ION: BASE_PEAK 322.0676 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.0663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26425826 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0229-0369000000-fc6729640ff10120100a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 152.0262 C8H7ClN+ 2 152.0262 0.35 + 154.042 C8H9ClN+ 2 154.0418 1.03 + 169.0084 C5H10ClO2S+ 1 169.0085 -0.46 + 183.0206 C9H8ClO2+ 1 183.0207 -0.58 + 184.0525 C9H11ClNO+ 2 184.0524 0.48 + 212.0474 C10H11ClNO2+ 1 212.0473 0.42 + 322.0663 C16H17ClNO2S+ 1 322.0663 -0.01 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 152.0262 52403.3 22 + 154.042 5394.4 2 + 169.0084 8013.7 3 + 183.0206 22511.7 9 + 184.0525 671984.9 294 + 212.0474 1568957.5 687 + 322.0663 2280863.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA220505070APH.txt b/UFZ/MSBNK-UFZ-WANA220505070APH.txt new file mode 100644 index 00000000000..e6bba18928a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA220505070APH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA220505070APH +RECORD_TITLE: Clopidogrel; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clopidogrel +CH$NAME: Methyl 2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl)acetate +CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H16ClNO2S +CH$EXACT_MASS: 321.059027432 +CH$SMILES: COC(=O)C(N1CCC2=C(C1)C=CS2)C1=CC=CC=C1Cl +CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3 +CH$LINK: CAS 94188-84-8 +CH$LINK: CHEBI 103977 +CH$LINK: PUBCHEM CID:2806 +CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2704 +CH$LINK: COMPTOX DTXSID70861221 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.879 min +MS$FOCUSED_ION: BASE_PEAK 322.0676 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.0663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26425826 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03e9-0691000000-87949b00a0a51d8554c7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 111.0263 C6H7S+ 1 111.0263 0.4 + 125.0153 C7H6Cl+ 1 125.0153 0.75 + 125.0422 C7H9S+ 1 125.0419 1.99 + 138.037 C7H8NS+ 1 138.0372 -1.43 + 139.0447 C7H9NS+ 1 139.045 -1.98 + 152.0262 C8H7ClN+ 2 152.0262 0.25 + 154.042 C8H9ClN+ 2 154.0418 1.52 + 155.0257 C8H8ClO+ 1 155.0258 -0.91 + 183.0208 C9H8ClO2+ 1 183.0207 0.58 + 184.0524 C9H11ClNO+ 2 184.0524 0.23 + 212.0473 C10H11ClNO2+ 1 212.0473 -0.01 + 262.0455 C14H13ClNS+ 1 262.0452 1.14 + 322.0661 C16H17ClNO2S+ 1 322.0663 -0.48 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 111.0263 23466.7 7 + 125.0153 16351.2 5 + 125.0422 7287.8 2 + 138.037 5891.4 1 + 139.0447 12132.4 3 + 152.0262 220146.4 67 + 154.042 17370.4 5 + 155.0257 79650.5 24 + 183.0208 126365.7 38 + 184.0524 1855432.9 568 + 212.0473 3258817.8 999 + 262.0455 16558.6 5 + 322.0661 498605.4 152 +// diff --git a/UFZ/MSBNK-UFZ-WANA220511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA220511C9CFPH.txt new file mode 100644 index 00000000000..d59212436c6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA220511C9CFPH.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-UFZ-WANA220511C9CFPH +RECORD_TITLE: Clopidogrel; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clopidogrel +CH$NAME: Methyl 2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl)acetate +CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H16ClNO2S +CH$EXACT_MASS: 321.059027432 +CH$SMILES: COC(=O)C(N1CCC2=C(C1)C=CS2)C1=CC=CC=C1Cl +CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3 +CH$LINK: CAS 94188-84-8 +CH$LINK: CHEBI 103977 +CH$LINK: PUBCHEM CID:2806 +CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2704 +CH$LINK: COMPTOX DTXSID70861221 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.810 min +MS$FOCUSED_ION: BASE_PEAK 322.0674 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.0663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11648419 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01q9-0930000000-6b59e1e13ed571e45d3e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 111.0264 C6H7S+ 1 111.0263 0.6 + 123.0265 C7H7S+ 1 123.0263 1.46 + 125.0153 C7H6Cl+ 1 125.0153 0.5 + 125.0418 C7H9S+ 1 125.0419 -1.38 + 138.0376 C7H8NS+ 1 138.0372 2.56 + 139.0452 C7H9NS+ 1 139.045 1.55 + 152.0262 C8H7ClN+ 2 152.0262 0.5 + 154.042 C8H9ClN+ 2 154.0418 1.57 + 155.0259 C8H8ClO+ 1 155.0258 0.21 + 183.0209 C9H8ClO2+ 1 183.0207 1.09 + 184.0524 C9H11ClNO+ 2 184.0524 0.23 + 212.0473 C10H11ClNO2+ 1 212.0473 0.25 + 262.0446 C14H13ClNS+ 1 262.0452 -2.03 + 322.0662 C16H17ClNO2S+ 1 322.0663 -0.23 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 111.0264 19759.9 8 + 123.0265 4541.3 2 + 125.0153 61862.6 28 + 125.0418 8477.6 3 + 138.0376 4591 2 + 139.0452 11392.1 5 + 152.0262 492536.4 223 + 154.042 35698.4 16 + 155.0259 360378.4 163 + 183.0209 524773.1 237 + 184.0524 2204976.8 999 + 212.0473 1568606.1 710 + 262.0446 13100.7 5 + 322.0662 31439.7 14 +// diff --git a/UFZ/MSBNK-UFZ-WANA220513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA220513D9F1PH.txt new file mode 100644 index 00000000000..66001713028 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA220513D9F1PH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA220513D9F1PH +RECORD_TITLE: Clopidogrel; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clopidogrel +CH$NAME: Methyl 2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl)acetate +CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H16ClNO2S +CH$EXACT_MASS: 321.059027432 +CH$SMILES: COC(=O)C(N1CCC2=C(C1)C=CS2)C1=CC=CC=C1Cl +CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3 +CH$LINK: CAS 94188-84-8 +CH$LINK: CHEBI 103977 +CH$LINK: PUBCHEM CID:2806 +CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2704 +CH$LINK: COMPTOX DTXSID70861221 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.810 min +MS$FOCUSED_ION: BASE_PEAK 322.0674 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.0663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11648419 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-4b8c3dba1b488eecff6f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 111.0263 C6H7S+ 1 111.0263 0.4 + 123.0263 C7H7S+ 1 123.0263 0.03 + 125.0154 C7H6Cl+ 1 125.0153 0.86 + 138.0374 C7H8NS+ 1 138.0372 1.46 + 139.0451 C7H9NS+ 1 139.045 0.78 + 152.0263 C8H7ClN+ 2 152.0262 1.2 + 154.042 C8H9ClN+ 2 154.0418 1.17 + 155.0259 C8H8ClO+ 1 155.0258 0.7 + 183.021 C9H8ClO2+ 1 183.0207 1.34 + 184.0525 C9H11ClNO+ 2 184.0524 0.56 + 212.0474 C10H11ClNO2+ 1 212.0473 0.75 + 213.0503 C11H14ClS+ 1 213.0499 1.73 + 262.0453 C14H13ClNS+ 1 262.0452 0.3 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 111.0263 36104.7 10 + 123.0263 12527.7 3 + 125.0154 363357 102 + 138.0374 9431.5 2 + 139.0451 19444 5 + 152.0263 1804847.2 508 + 154.042 131268.5 36 + 155.0259 2154894 607 + 183.021 1849438.4 521 + 184.0525 3545147.2 999 + 212.0474 894558.7 252 + 213.0503 6834.1 1 + 262.0453 22606.8 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA2205155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2205155BE0PH.txt new file mode 100644 index 00000000000..85cfd33dd8a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2205155BE0PH.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-UFZ-WANA2205155BE0PH +RECORD_TITLE: Clopidogrel; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clopidogrel +CH$NAME: Methyl 2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl)acetate +CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H16ClNO2S +CH$EXACT_MASS: 321.059027432 +CH$SMILES: COC(=O)C(N1CCC2=C(C1)C=CS2)C1=CC=CC=C1Cl +CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3 +CH$LINK: CAS 94188-84-8 +CH$LINK: CHEBI 103977 +CH$LINK: PUBCHEM CID:2806 +CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2704 +CH$LINK: COMPTOX DTXSID70861221 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.810 min +MS$FOCUSED_ION: BASE_PEAK 322.0674 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.0663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11648419 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a59-0900000000-0c859b7138f5821acd7c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 111.0264 C6H7S+ 1 111.0263 0.53 + 125.0152 C7H6Cl+ 1 125.0153 -0.11 + 138.037 C7H8NS+ 1 138.0372 -1.08 + 139.045 C7H9NS+ 1 139.045 -0.31 + 152.0262 C8H7ClN+ 2 152.0262 0.4 + 154.0419 C8H9ClN+ 2 154.0418 0.38 + 155.0258 C8H8ClO+ 1 155.0258 -0.28 + 183.0208 C9H8ClO2+ 1 183.0207 0.17 + 184.0523 C9H11ClNO+ 2 184.0524 -0.18 + 212.0473 C10H11ClNO2+ 1 212.0473 0.03 + 262.046 C14H13ClNS+ 1 262.0452 3.22 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 111.0264 63618.4 8 + 125.0152 1384881.9 183 + 138.037 24942.3 3 + 139.045 34182.8 4 + 152.0262 3606655.8 477 + 154.0419 341692.7 45 + 155.0258 7539108.5 999 + 183.0208 3098129.8 410 + 184.0523 3213107 425 + 212.0473 250971.3 33 + 262.046 18698.3 2 +// diff --git a/UFZ/MSBNK-UFZ-WANA2205213166PH.txt b/UFZ/MSBNK-UFZ-WANA2205213166PH.txt new file mode 100644 index 00000000000..bc87f73a851 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2205213166PH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA2205213166PH +RECORD_TITLE: Clopidogrel; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clopidogrel +CH$NAME: Plavix +CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H16ClNO2S +CH$EXACT_MASS: 321.059027432 +CH$SMILES: COC(=O)C(N1CCC2=C(C1)C=CS2)C1=CC=CC=C1Cl +CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3 +CH$LINK: CAS 94188-84-8 +CH$LINK: CHEBI 103977 +CH$LINK: PUBCHEM CID:2806 +CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2704 +CH$LINK: COMPTOX DTXSID70861221 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.875 min +MS$FOCUSED_ION: BASE_PEAK 322.0673 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.0663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37255120 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0900000000-4cf8e10dcf43ae51d708 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 1 77.0386 -1.2 + 91.0542 C7H7+ 1 91.0542 0.1 + 105.0335 C7H5O+ 2 105.0335 -0.29 + 111.0263 C6H7S+ 1 111.0263 -0.3 + 125.0153 C7H6Cl+ 1 125.0153 0.21 + 127.0311 C7H8Cl+ 1 127.0309 1.35 + 148.052 C9H8O2+ 2 148.0519 0.51 + 152.0263 C8H7ClN+ 2 152.0262 0.72 + 154.0419 C8H9ClN+ 2 154.0418 0.89 + 155.0258 C8H8ClO+ 1 155.0258 0.02 + 183.0208 C9H8ClO2+ 1 183.0207 0.27 + 184.0524 C9H11ClNO+ 2 184.0524 0.24 + 212.0478 C10H11ClNO2+ 1 212.0473 2.42 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 77.0385 27718 2 + 91.0542 255237 21 + 105.0335 225886 19 + 111.0263 55762.8 4 + 125.0153 2494667.2 210 + 127.0311 35625.9 3 + 148.052 162438 13 + 152.0263 2897468.2 244 + 154.0419 293735.6 24 + 155.0258 11851858 999 + 183.0208 1892795.9 159 + 184.0524 1115095.4 93 + 212.0478 40368.8 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA2205237762PH.txt b/UFZ/MSBNK-UFZ-WANA2205237762PH.txt new file mode 100644 index 00000000000..c7552a7c0fe --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2205237762PH.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-UFZ-WANA2205237762PH +RECORD_TITLE: Clopidogrel; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clopidogrel +CH$NAME: Plavix +CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H16ClNO2S +CH$EXACT_MASS: 321.059027432 +CH$SMILES: COC(=O)C(N1CCC2=C(C1)C=CS2)C1=CC=CC=C1Cl +CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3 +CH$LINK: CAS 94188-84-8 +CH$LINK: CHEBI 103977 +CH$LINK: PUBCHEM CID:2806 +CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2704 +CH$LINK: COMPTOX DTXSID70861221 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.875 min +MS$FOCUSED_ION: BASE_PEAK 322.0673 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.0663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37255120 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0900000000-495064ddf406e0ddab73 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 1 77.0386 -0.61 + 91.0542 C7H7+ 1 91.0542 0.02 + 92.062 C7H8+ 1 92.0621 -0.66 + 105.0335 C7H5O+ 2 105.0335 0.15 + 109.0649 C7H9O+ 2 109.0648 0.97 + 111.0262 C6H7S+ 1 111.0263 -0.98 + 117.0574 C8H7N+ 1 117.0573 0.8 + 125.0153 C7H6Cl+ 1 125.0153 0.15 + 127.0309 C7H8Cl+ 1 127.0309 -0.04 + 133.0285 C8H5O2+ 2 133.0284 0.4 + 138.0371 C7H8NS+ 1 138.0372 -0.61 + 138.9943 C7H4ClO+ 1 138.9945 -1.51 + 140.0027 C7H5ClO+ 1 140.0023 2.2 + 148.0519 C9H8O2+ 2 148.0519 0.2 + 152.0263 C8H7ClN+ 2 152.0262 0.82 + 154.042 C8H9ClN+ 2 154.0418 1.38 + 155.0258 C8H8ClO+ 1 155.0258 -0.08 + 167.9975 C8H5ClO2+ 1 167.9973 1.62 + 183.0207 C9H8ClO2+ 1 183.0207 0.02 + 184.0523 C9H11ClNO+ 2 184.0524 -0.34 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 77.0385 111185.9 15 + 91.0542 487338.8 69 + 92.062 11223.2 1 + 105.0335 423369.6 60 + 109.0649 31874.1 4 + 111.0262 28503.2 4 + 117.0574 26983.4 3 + 125.0153 1924188.6 274 + 127.0309 39657.7 5 + 133.0285 40475.4 5 + 138.0371 15093 2 + 138.9943 30170 4 + 140.0027 25155.4 3 + 148.0519 142498.8 20 + 152.0263 801503.8 114 + 154.042 135490.1 19 + 155.0258 7003824.5 999 + 167.9975 15178.7 2 + 183.0207 476071 67 + 184.0523 158268.2 22 +// diff --git a/UFZ/MSBNK-UFZ-WANA220525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA220525AF82PH.txt new file mode 100644 index 00000000000..b54ebceb95b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA220525AF82PH.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-UFZ-WANA220525AF82PH +RECORD_TITLE: Clopidogrel; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clopidogrel +CH$NAME: Plavix +CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H16ClNO2S +CH$EXACT_MASS: 321.059027432 +CH$SMILES: COC(=O)C(N1CCC2=C(C1)C=CS2)C1=CC=CC=C1Cl +CH$IUPAC: InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3 +CH$LINK: CAS 94188-84-8 +CH$LINK: CHEBI 103977 +CH$LINK: PUBCHEM CID:2806 +CH$LINK: INCHIKEY GKTWGGQPFAXNFI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2704 +CH$LINK: COMPTOX DTXSID70861221 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.875 min +MS$FOCUSED_ION: BASE_PEAK 322.0673 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.0663 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37255120 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-1900000000-df8d00cbe7625dbfcd9f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 1 77.0386 -0.51 + 91.0542 C7H7+ 1 91.0542 0.19 + 92.0621 C7H8+ 1 92.0621 0.92 + 105.0335 C7H5O+ 2 105.0335 0.44 + 109.0649 C7H9O+ 2 109.0648 1.11 + 111.0263 C6H7S+ 1 111.0263 -0.3 + 117.0574 C8H7N+ 1 117.0573 0.87 + 125.0153 C7H6Cl+ 1 125.0153 0.27 + 127.0311 C7H8Cl+ 1 127.0309 1.41 + 133.0285 C8H5O2+ 2 133.0284 0.4 + 138.0371 C7H8NS+ 1 138.0372 -1.05 + 138.9945 C7H4ClO+ 1 138.9945 0.02 + 140.0024 C7H5ClO+ 1 140.0023 0.56 + 148.0519 C9H8O2+ 2 148.0519 0.31 + 152.0263 C8H7ClN+ 2 152.0262 0.82 + 154.042 C8H9ClN+ 2 154.0418 1.48 + 155.0259 C8H8ClO+ 1 155.0258 0.22 + 167.9974 C8H5ClO2+ 1 167.9973 0.89 + 183.0208 C9H8ClO2+ 1 183.0207 0.1 + 184.0526 C9H11ClNO+ 2 184.0524 1.23 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 77.0385 218047 48 + 91.0542 763668.8 169 + 92.0621 21761.2 4 + 105.0335 676761.2 150 + 109.0649 34467.4 7 + 111.0263 23097.4 5 + 117.0574 28843.7 6 + 125.0153 1826474.6 406 + 127.0311 44165.6 9 + 133.0285 74925.6 16 + 138.0371 9047.9 2 + 138.9945 86842.2 19 + 140.0024 44989.2 10 + 148.0519 117668.7 26 + 152.0263 254949.4 56 + 154.042 63734.4 14 + 155.0259 4492141 999 + 167.9974 16985.3 3 + 183.0208 105659.8 23 + 184.0526 21058 4 +// diff --git a/UFZ/MSBNK-UFZ-WANA220601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA220601AD6CPH.txt new file mode 100644 index 00000000000..c4a7c5d76ef --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA220601AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA220601AD6CPH +RECORD_TITLE: Clozapine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clozapine +CH$NAME: 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H19ClN4 +CH$EXACT_MASS: 326.129824288 +CH$SMILES: CN1CCN(CC1)C1=NC2=C(NC3=CC=CC=C13)C=CC(Cl)=C2 +CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 +CH$LINK: CAS 5786-21-0 +CH$LINK: CHEBI 3766 +CH$LINK: KEGG D00283 +CH$LINK: PUBCHEM CID:135398737 +CH$LINK: INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10442628 +CH$LINK: COMPTOX DTXSID5022855 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.897 min +MS$FOCUSED_ION: BASE_PEAK 327.1384 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.1371 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24695654 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0009000000-1fb75fb697641f932264 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 327.1371 C18H20ClN4+ 1 327.1371 0 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 327.1371 3083355 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA220603B085PH.txt b/UFZ/MSBNK-UFZ-WANA220603B085PH.txt new file mode 100644 index 00000000000..d98e71139ef --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA220603B085PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA220603B085PH +RECORD_TITLE: Clozapine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clozapine +CH$NAME: 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H19ClN4 +CH$EXACT_MASS: 326.129824288 +CH$SMILES: CN1CCN(CC1)C1=NC2=C(NC3=CC=CC=C13)C=CC(Cl)=C2 +CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 +CH$LINK: CAS 5786-21-0 +CH$LINK: CHEBI 3766 +CH$LINK: KEGG D00283 +CH$LINK: PUBCHEM CID:135398737 +CH$LINK: INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10442628 +CH$LINK: COMPTOX DTXSID5022855 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.897 min +MS$FOCUSED_ION: BASE_PEAK 327.1384 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.1371 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24695654 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0009000000-834662ec8c87527a1f68 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.0806 C5H10N+ 1 84.0808 -1.81 + 270.0794 C15H13ClN3+ 1 270.0793 0.56 + 296.0943 C17H15ClN3+ 1 296.0949 -1.9 + 327.1371 C18H20ClN4+ 1 327.1371 -0.09 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 84.0806 12499.2 5 + 270.0794 102326.9 41 + 296.0943 4565 1 + 327.1371 2435699.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA220605070APH.txt b/UFZ/MSBNK-UFZ-WANA220605070APH.txt new file mode 100644 index 00000000000..0345c3d8aa6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA220605070APH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA220605070APH +RECORD_TITLE: Clozapine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clozapine +CH$NAME: 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H19ClN4 +CH$EXACT_MASS: 326.129824288 +CH$SMILES: CN1CCN(CC1)C1=NC2=C(NC3=CC=CC=C13)C=CC(Cl)=C2 +CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 +CH$LINK: CAS 5786-21-0 +CH$LINK: CHEBI 3766 +CH$LINK: KEGG D00283 +CH$LINK: PUBCHEM CID:135398737 +CH$LINK: INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10442628 +CH$LINK: COMPTOX DTXSID5022855 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.897 min +MS$FOCUSED_ION: BASE_PEAK 327.1384 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.1371 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24695654 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00b9-1059000000-3f4b99241ef9314d5030 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.0808 C5H10N+ 1 84.0808 -0.18 + 229.0525 C13H10ClN2+ 1 229.0527 -1.07 + 244.0628 C13H11ClN3+ 1 244.0636 -3.44 + 270.0795 C15H13ClN3+ 1 270.0793 0.78 + 296.0949 C17H15ClN3+ 1 296.0949 0.16 + 327.1372 C18H20ClN4+ 1 327.1371 0.19 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 84.0808 150572.8 114 + 229.0525 2579.2 1 + 244.0628 3150.6 2 + 270.0795 757002.4 574 + 296.0949 40683.7 30 + 327.1372 1317083.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA220611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA220611C9CFPH.txt new file mode 100644 index 00000000000..b121114ca2a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA220611C9CFPH.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-UFZ-WANA220611C9CFPH +RECORD_TITLE: Clozapine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clozapine +CH$NAME: 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H19ClN4 +CH$EXACT_MASS: 326.129824288 +CH$SMILES: CN1CCN(CC1)C1=NC2=C(NC3=CC=CC=C13)C=CC(Cl)=C2 +CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 +CH$LINK: CAS 5786-21-0 +CH$LINK: CHEBI 3766 +CH$LINK: KEGG D00283 +CH$LINK: PUBCHEM CID:135398737 +CH$LINK: INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10442628 +CH$LINK: COMPTOX DTXSID5022855 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.810 min +MS$FOCUSED_ION: BASE_PEAK 327.1382 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.1371 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9721772 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-1092000000-b8fa371db7584cce307b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0649 C3H8N+ 1 58.0651 -3.1 + 82.0651 C5H8N+ 1 82.0651 -0.77 + 84.0807 C5H10N+ 1 84.0808 -0.36 + 85.076 C4H9N2+ 1 85.076 -0.23 + 99.0917 C5H11N2+ 1 99.0917 -0.16 + 192.0687 C13H8N2+ 1 192.0682 2.46 + 227.037 C13H8ClN2+ 1 227.0371 -0.05 + 229.0532 C13H10ClN2+ 1 229.0527 1.97 + 244.0638 C13H11ClN3+ 1 244.0636 0.78 + 253.0529 C15H10ClN2+ 1 253.0527 0.74 + 268.0625 C15H11ClN3+ 1 268.0636 -4.25 + 270.0793 C15H13ClN3+ 1 270.0793 0.2 + 296.0949 C17H15ClN3+ 1 296.0949 -0.12 + 327.137 C18H20ClN4+ 1 327.1371 -0.33 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 58.0649 10106.3 3 + 82.0651 4602.4 1 + 84.0807 650607 226 + 85.076 24804.7 8 + 99.0917 11885.1 4 + 192.0687 5108.2 1 + 227.037 88459.2 30 + 229.0532 15471.3 5 + 244.0638 12182.4 4 + 253.0529 8743.6 3 + 268.0625 3350.5 1 + 270.0793 2867677.2 999 + 296.0949 231484 80 + 327.137 739263.5 257 +// diff --git a/UFZ/MSBNK-UFZ-WANA220613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA220613D9F1PH.txt new file mode 100644 index 00000000000..dfad7fe2b84 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA220613D9F1PH.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-UFZ-WANA220613D9F1PH +RECORD_TITLE: Clozapine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clozapine +CH$NAME: 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H19ClN4 +CH$EXACT_MASS: 326.129824288 +CH$SMILES: CN1CCN(CC1)C1=NC2=C(NC3=CC=CC=C13)C=CC(Cl)=C2 +CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 +CH$LINK: CAS 5786-21-0 +CH$LINK: CHEBI 3766 +CH$LINK: KEGG D00283 +CH$LINK: PUBCHEM CID:135398737 +CH$LINK: INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10442628 +CH$LINK: COMPTOX DTXSID5022855 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.810 min +MS$FOCUSED_ION: BASE_PEAK 327.1382 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.1371 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9721772 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-1090000000-d076419381c1c4395a1b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0649 C3H8N+ 1 58.0651 -4.35 + 82.0651 C5H8N+ 1 82.0651 -0.49 + 84.0807 C5H10N+ 1 84.0808 -0.55 + 85.0761 C4H9N2+ 1 85.076 0.31 + 99.0916 C5H11N2+ 1 99.0917 -0.55 + 192.0683 C13H8N2+ 1 192.0682 0.4 + 226.0292 C13H7ClN2+ 1 226.0292 -0.26 + 227.0371 C13H8ClN2+ 1 227.0371 0.29 + 229.0526 C13H10ClN2+ 1 229.0527 -0.63 + 234.1026 C15H12N3+ 1 234.1026 0.25 + 235.111 C15H13N3+ 1 235.1104 2.4 + 244.0635 C13H11ClN3+ 1 244.0636 -0.22 + 253.0528 C15H10ClN2+ 1 253.0527 0.44 + 255.0567 C14H10ClN3+ 1 255.0558 3.7 + 268.0636 C15H11ClN3+ 1 268.0636 -0.16 + 270.0793 C15H13ClN3+ 1 270.0793 0.2 + 284.0947 C16H15ClN3+ 1 284.0949 -0.71 + 296.0948 C17H15ClN3+ 1 296.0949 -0.43 + 327.1369 C18H20ClN4+ 1 327.1371 -0.61 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 58.0649 57268.3 12 + 82.0651 15916.8 3 + 84.0807 1054217.1 227 + 85.0761 38658.6 8 + 99.0916 17576.1 3 + 192.0683 189150.8 40 + 226.0292 5407.7 1 + 227.0371 562024.1 121 + 229.0526 39528.2 8 + 234.1026 7848.2 1 + 235.111 12831.2 2 + 244.0635 10795.9 2 + 253.0528 32360.1 6 + 255.0567 14394.6 3 + 268.0636 8884 1 + 270.0793 4629075.5 999 + 284.0947 6515.7 1 + 296.0948 494640.6 106 + 327.1369 165507.7 35 +// diff --git a/UFZ/MSBNK-UFZ-WANA2206155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2206155BE0PH.txt new file mode 100644 index 00000000000..14407aa4f68 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2206155BE0PH.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-UFZ-WANA2206155BE0PH +RECORD_TITLE: Clozapine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clozapine +CH$NAME: 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H19ClN4 +CH$EXACT_MASS: 326.129824288 +CH$SMILES: CN1CCN(CC1)C1=NC2=C(NC3=CC=CC=C13)C=CC(Cl)=C2 +CH$IUPAC: InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3 +CH$LINK: CAS 5786-21-0 +CH$LINK: CHEBI 3766 +CH$LINK: KEGG D00283 +CH$LINK: PUBCHEM CID:135398737 +CH$LINK: INCHIKEY QZUDBNBUXVUHMW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10442628 +CH$LINK: COMPTOX DTXSID5022855 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.810 min +MS$FOCUSED_ION: BASE_PEAK 327.1382 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.1371 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9721772 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-1190000000-b7e4ac689223883c44a2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0649 C3H8N+ 1 58.0651 -3.76 + 82.0651 C5H8N+ 1 82.0651 -0.21 + 84.0808 C5H10N+ 1 84.0808 -0.18 + 85.0761 C4H9N2+ 1 85.076 0.85 + 99.0916 C5H11N2+ 1 99.0917 -0.62 + 192.0683 C13H8N2+ 1 192.0682 0.48 + 220.0876 C14H10N3+ 1 220.0869 3 + 226.0295 C13H7ClN2+ 1 226.0292 1.09 + 227.0372 C13H8ClN2+ 1 227.0371 0.56 + 229.0527 C13H10ClN2+ 1 229.0527 0.03 + 234.1026 C15H12N3+ 1 234.1026 0.19 + 235.1105 C15H13N3+ 1 235.1104 0.26 + 244.0641 C13H11ClN3+ 1 244.0636 2.03 + 253.0529 C15H10ClN2+ 1 253.0527 0.74 + 254.0617 C15H11ClN2+ 1 254.0605 4.47 + 255.056 C14H10ClN3+ 1 255.0558 0.76 + 256.0643 C14H11ClN3+ 1 256.0636 2.62 + 268.0643 C15H11ClN3+ 1 268.0636 2.58 + 270.0793 C15H13ClN3+ 1 270.0793 0.31 + 284.0943 C16H15ClN3+ 1 284.0949 -1.99 + 296.0949 C17H15ClN3+ 1 296.0949 -0.12 + 327.1368 C18H20ClN4+ 1 327.1371 -0.8 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 58.0649 124493.1 25 + 82.0651 18862.2 3 + 84.0808 1077947.8 216 + 85.0761 41615.8 8 + 99.0916 16771.1 3 + 192.0683 1328278.2 267 + 220.0876 21252 4 + 226.0295 41956.1 8 + 227.0372 1361035.8 273 + 229.0527 63591.8 12 + 234.1026 37612.7 7 + 235.1105 49510 9 + 244.0641 9307.1 1 + 253.0529 84076 16 + 254.0617 13500.6 2 + 255.056 52956 10 + 256.0643 18198.5 3 + 268.0643 10550.6 2 + 270.0793 4969154 999 + 284.0943 9065.4 1 + 296.0949 623955.8 125 + 327.1368 19623.5 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA2207213166PH.txt b/UFZ/MSBNK-UFZ-WANA2207213166PH.txt new file mode 100644 index 00000000000..f2913b0174a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2207213166PH.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-UFZ-WANA2207213166PH +RECORD_TITLE: Indometacin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Indometacin +CH$NAME: Indomethacin +CH$NAME: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16ClNO4 +CH$EXACT_MASS: 357.076785672 +CH$SMILES: COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O +CH$IUPAC: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +CH$LINK: CAS 53-86-1 +CH$LINK: CHEBI 49662 +CH$LINK: KEGG C01926 +CH$LINK: PUBCHEM CID:3715 +CH$LINK: INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3584 +CH$LINK: COMPTOX DTXSID9020740 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.302 min +MS$FOCUSED_ION: BASE_PEAK 358.0847 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.0841 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5572219 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-3c31e2559297e6db912d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 75.0229 C6H3+ 1 75.0229 0.03 + 93.0336 C3H8ClN+ 2 93.034 -4.32 + 110.9997 C6H4Cl+ 1 110.9996 0.86 + 128.0024 C6H5ClO+ 1 128.0023 0.27 + 129.0103 C6H6ClO+ 1 129.0102 0.98 + 131.0731 C9H9N+ 1 131.073 0.87 + 138.9947 C7H4ClO+ 1 138.9945 1.23 + 159.0679 C10H9NO+ 1 159.0679 0.26 + 174.0916 C11H12NO+ 1 174.0913 1.51 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 75.0229 2123.8 2 + 93.0336 5987.4 7 + 110.9997 27458.1 33 + 128.0024 2119.8 2 + 129.0103 16884.2 20 + 131.0731 4900 5 + 138.9947 824735.3 999 + 159.0679 4732.2 5 + 174.0916 7245.1 8 +// diff --git a/UFZ/MSBNK-UFZ-WANA2207237762PH.txt b/UFZ/MSBNK-UFZ-WANA2207237762PH.txt new file mode 100644 index 00000000000..748a9359aa6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2207237762PH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA2207237762PH +RECORD_TITLE: Indometacin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Indometacin +CH$NAME: Indomethacin +CH$NAME: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16ClNO4 +CH$EXACT_MASS: 357.076785672 +CH$SMILES: COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O +CH$IUPAC: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +CH$LINK: CAS 53-86-1 +CH$LINK: CHEBI 49662 +CH$LINK: KEGG C01926 +CH$LINK: PUBCHEM CID:3715 +CH$LINK: INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3584 +CH$LINK: COMPTOX DTXSID9020740 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.302 min +MS$FOCUSED_ION: BASE_PEAK 358.0847 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.0841 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5572219 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-bbb43a6a22cbd84af3ba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 75.0231 C6H3+ 1 75.0229 2.27 + 93.0338 C3H8ClN+ 2 93.034 -1.78 + 111.0001 C6H4Cl+ 1 110.9996 4.02 + 129.0107 C6H6ClO+ 1 129.0102 3.94 + 131.0734 C9H9N+ 1 131.073 3.55 + 138.9951 C7H4ClO+ 1 138.9945 4.41 + 159.0684 C10H9NO+ 1 159.0679 3.43 + 174.0916 C11H12NO+ 1 174.0913 1.33 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 75.0231 5283.4 13 + 93.0338 6814.7 16 + 111.0001 35069.4 87 + 129.0107 19628.3 48 + 131.0734 5571.2 13 + 138.9951 400589.1 999 + 159.0684 3285.2 8 + 174.0916 1952.8 4 +// diff --git a/UFZ/MSBNK-UFZ-WANA220725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA220725AF82PH.txt new file mode 100644 index 00000000000..172dff4ef1a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA220725AF82PH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA220725AF82PH +RECORD_TITLE: Indometacin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Indometacin +CH$NAME: Indomethacin +CH$NAME: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H16ClNO4 +CH$EXACT_MASS: 357.076785672 +CH$SMILES: COC1=CC2=C(C=C1)N(C(=O)C1=CC=C(Cl)C=C1)C(C)=C2CC(O)=O +CH$IUPAC: InChI=1S/C19H16ClNO4/c1-11-15(10-18(22)23)16-9-14(25-2)7-8-17(16)21(11)19(24)12-3-5-13(20)6-4-12/h3-9H,10H2,1-2H3,(H,22,23) +CH$LINK: CAS 53-86-1 +CH$LINK: CHEBI 49662 +CH$LINK: KEGG C01926 +CH$LINK: PUBCHEM CID:3715 +CH$LINK: INCHIKEY CGIGDMFJXJATDK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3584 +CH$LINK: COMPTOX DTXSID9020740 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.302 min +MS$FOCUSED_ION: BASE_PEAK 358.0847 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.0841 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5572219 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-c697033dffd88159df5a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 75.0231 C6H3+ 1 75.0229 2.98 + 93.034 C3H8ClN+ 1 93.034 -0.22 + 111.0001 C6H4Cl+ 1 110.9996 4.09 + 129.0107 C6H6ClO+ 1 129.0102 4.06 + 131.0734 C9H9N+ 1 131.073 3.32 + 138.9951 C7H4ClO+ 1 138.9945 4.2 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 75.0231 10222.5 76 + 93.034 5117.3 38 + 111.0001 30786.8 230 + 129.0107 14434.8 108 + 131.0734 4226.8 31 + 138.9951 133475.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA220801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA220801AD6CPH.txt new file mode 100644 index 00000000000..34a4d38174f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA220801AD6CPH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA220801AD6CPH +RECORD_TITLE: Benalaxyl; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benalaxyl +CH$NAME: (+)-Benalaxyl +CH$NAME: methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23NO3 +CH$EXACT_MASS: 325.167793596 +CH$SMILES: COC(=O)[C@H](C)N(C(=O)CC1=CC=CC=C1)C1=C(C)C=CC=C1C +CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m0/s1 +CH$LINK: CAS 97716-85-3 +CH$LINK: CHEBI 82782 +CH$LINK: PUBCHEM CID:5491362 +CH$LINK: INCHIKEY CJPQIRJHIZUAQP-INIZCTEOSA-N +CH$LINK: CHEMSPIDER 4590491 +CH$LINK: COMPTOX DTXSID20243159 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.439 min +MS$FOCUSED_ION: BASE_PEAK 326.1763 +MS$FOCUSED_ION: PRECURSOR_M/Z 326.1751 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 38533980 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0049000000-87b251f5fdce31f2448a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0543 C7H7+ 1 91.0542 0.31 + 148.1122 C10H14N+ 1 148.1121 0.58 + 208.1334 C12H18NO2+ 1 208.1332 0.72 + 266.1541 C18H20NO+ 1 266.1539 0.54 + 294.1489 C19H20NO2+ 1 294.1489 0.07 + 326.1752 C20H24NO3+ 1 326.1751 0.36 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 91.0543 19219.8 15 + 148.1122 59044 46 + 208.1334 164200.3 130 + 266.1541 45837.4 36 + 294.1489 442803.7 351 + 326.1752 1256929.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA220803B085PH.txt b/UFZ/MSBNK-UFZ-WANA220803B085PH.txt new file mode 100644 index 00000000000..cacaa75ca07 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA220803B085PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA220803B085PH +RECORD_TITLE: Benalaxyl; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benalaxyl +CH$NAME: (+)-Benalaxyl +CH$NAME: methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23NO3 +CH$EXACT_MASS: 325.167793596 +CH$SMILES: COC(=O)[C@H](C)N(C(=O)CC1=CC=CC=C1)C1=C(C)C=CC=C1C +CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m0/s1 +CH$LINK: CAS 97716-85-3 +CH$LINK: CHEBI 82782 +CH$LINK: PUBCHEM CID:5491362 +CH$LINK: INCHIKEY CJPQIRJHIZUAQP-INIZCTEOSA-N +CH$LINK: CHEMSPIDER 4590491 +CH$LINK: COMPTOX DTXSID20243159 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.439 min +MS$FOCUSED_ION: BASE_PEAK 326.1763 +MS$FOCUSED_ION: PRECURSOR_M/Z 326.1751 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 38533980 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4m-0391000000-0e6c830b292ea912a101 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0543 C7H7+ 1 91.0542 0.48 + 121.0886 C8H11N+ 1 121.0886 0.18 + 148.1122 C10H14N+ 1 148.1121 0.89 + 208.1334 C12H18NO2+ 1 208.1332 1.09 + 266.1542 C18H20NO+ 1 266.1539 1.11 + 294.1491 C19H20NO2+ 1 294.1489 0.69 + 326.1753 C20H24NO3+ 1 326.1751 0.64 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 91.0543 87400.6 137 + 121.0886 5494.2 8 + 148.1122 463736.7 730 + 208.1334 634348.2 999 + 266.1542 152220.8 239 + 294.1491 413415.5 651 + 326.1753 170949.8 269 +// diff --git a/UFZ/MSBNK-UFZ-WANA220805070APH.txt b/UFZ/MSBNK-UFZ-WANA220805070APH.txt new file mode 100644 index 00000000000..ebbea6cc2d3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA220805070APH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA220805070APH +RECORD_TITLE: Benalaxyl; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benalaxyl +CH$NAME: (+)-Benalaxyl +CH$NAME: methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23NO3 +CH$EXACT_MASS: 325.167793596 +CH$SMILES: COC(=O)[C@H](C)N(C(=O)CC1=CC=CC=C1)C1=C(C)C=CC=C1C +CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m0/s1 +CH$LINK: CAS 97716-85-3 +CH$LINK: CHEBI 82782 +CH$LINK: PUBCHEM CID:5491362 +CH$LINK: INCHIKEY CJPQIRJHIZUAQP-INIZCTEOSA-N +CH$LINK: CHEMSPIDER 4590491 +CH$LINK: COMPTOX DTXSID20243159 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.439 min +MS$FOCUSED_ION: BASE_PEAK 326.1763 +MS$FOCUSED_ION: PRECURSOR_M/Z 326.1751 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 38533980 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052b-2970000000-d70b96642918321f325a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0543 C7H7+ 1 91.0542 0.56 + 121.0887 C8H11N+ 1 121.0886 0.74 + 148.1122 C10H14N+ 1 148.1121 1 + 208.1334 C12H18NO2+ 1 208.1332 1.16 + 266.1541 C18H20NO+ 1 266.1539 0.77 + 294.1492 C19H20NO2+ 1 294.1489 1 + 326.1754 C20H24NO3+ 1 326.1751 1.02 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 91.0543 228814.8 330 + 121.0887 23575.9 34 + 148.1122 691885.6 999 + 208.1334 504892.7 729 + 266.1541 49942.2 72 + 294.1492 45970.3 66 + 326.1754 4698.6 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA2208213166PH.txt b/UFZ/MSBNK-UFZ-WANA2208213166PH.txt new file mode 100644 index 00000000000..aafe9da78d3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2208213166PH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA2208213166PH +RECORD_TITLE: Benalaxyl; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benalaxyl +CH$NAME: (+)-Benalaxyl +CH$NAME: methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23NO3 +CH$EXACT_MASS: 325.167793596 +CH$SMILES: COC(=O)[C@H](C)N(C(=O)CC1=CC=CC=C1)C1=C(C)C=CC=C1C +CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m0/s1 +CH$LINK: CAS 97716-85-3 +CH$LINK: CHEBI 82782 +CH$LINK: PUBCHEM CID:5491362 +CH$LINK: INCHIKEY CJPQIRJHIZUAQP-INIZCTEOSA-N +CH$LINK: CHEMSPIDER 4590491 +CH$LINK: COMPTOX DTXSID20243159 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.455 min +MS$FOCUSED_ION: BASE_PEAK 326.1762 +MS$FOCUSED_ION: PRECURSOR_M/Z 326.1751 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26723024 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-006y-5900000000-a0e8ba899f6896cbdeb6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0388 C5H5+ 1 65.0386 4.01 + 91.0543 C7H7+ 1 91.0542 0.44 + 105.0698 C8H9+ 1 105.0699 -0.3 + 106.0652 C7H8N+ 1 106.0651 0.95 + 107.073 C7H9N+ 1 107.073 0.09 + 107.0856 C8H11+ 1 107.0855 1.13 + 118.0649 C8H8N+ 1 118.0651 -1.92 + 119.0859 C9H11+ 1 119.0855 3.51 + 120.081 C8H10N+ 1 120.0808 1.6 + 121.0887 C8H11N+ 1 121.0886 0.52 + 122.0964 C8H12N+ 1 122.0964 -0.05 + 131.0855 C10H11+ 1 131.0855 0.15 + 133.0887 C9H11N+ 1 133.0886 0.64 + 148.1122 C10H14N+ 1 148.1121 0.73 + 196.1121 C14H14N+ 1 196.1121 0.04 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 65.0388 2636.9 2 + 91.0543 986605.7 999 + 105.0698 11315.2 11 + 106.0652 11324.6 11 + 107.073 3084.7 3 + 107.0856 2379 2 + 118.0649 3782.4 3 + 119.0859 2697.5 2 + 120.081 6465 6 + 121.0887 583842.2 591 + 122.0964 24842.7 25 + 131.0855 4518.8 4 + 133.0887 12005.6 12 + 148.1122 944151 956 + 196.1121 3199.9 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA2208237762PH.txt b/UFZ/MSBNK-UFZ-WANA2208237762PH.txt new file mode 100644 index 00000000000..79ccf9adf44 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2208237762PH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA2208237762PH +RECORD_TITLE: Benalaxyl; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benalaxyl +CH$NAME: (+)-Benalaxyl +CH$NAME: methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23NO3 +CH$EXACT_MASS: 325.167793596 +CH$SMILES: COC(=O)[C@H](C)N(C(=O)CC1=CC=CC=C1)C1=C(C)C=CC=C1C +CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m0/s1 +CH$LINK: CAS 97716-85-3 +CH$LINK: CHEBI 82782 +CH$LINK: PUBCHEM CID:5491362 +CH$LINK: INCHIKEY CJPQIRJHIZUAQP-INIZCTEOSA-N +CH$LINK: CHEMSPIDER 4590491 +CH$LINK: COMPTOX DTXSID20243159 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.455 min +MS$FOCUSED_ION: BASE_PEAK 326.1762 +MS$FOCUSED_ION: PRECURSOR_M/Z 326.1751 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26723024 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-006y-6900000000-8d8b705fb292622998a4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.96 + 91.0543 C7H7+ 1 91.0542 0.61 + 105.0699 C8H9+ 1 105.0699 0.5 + 106.0652 C7H8N+ 1 106.0651 0.45 + 106.0779 C8H10+ 1 106.0777 1.64 + 107.0729 C7H9N+ 1 107.073 -0.13 + 118.0654 C8H8N+ 1 118.0651 1.96 + 119.0855 C9H11+ 1 119.0855 -0.39 + 120.0809 C8H10N+ 1 120.0808 1.03 + 121.0887 C8H11N+ 1 121.0886 0.64 + 122.0964 C8H12N+ 1 122.0964 -0.24 + 131.0855 C10H11+ 1 131.0855 -0.2 + 132.0807 C9H10N+ 1 132.0808 -0.28 + 133.0887 C9H11N+ 1 133.0886 0.52 + 146.0964 C10H12N+ 1 146.0964 -0.41 + 148.1122 C10H14N+ 1 148.1121 0.83 + 196.1118 C14H14N+ 1 196.1121 -1.2 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 65.0386 1682 3 + 91.0543 498329.7 999 + 105.0699 19734.8 39 + 106.0652 18123.4 36 + 106.0779 1252.7 2 + 107.0729 5562.5 11 + 118.0654 4395.9 8 + 119.0855 2944.2 5 + 120.0809 8745.9 17 + 121.0887 261194.9 523 + 122.0964 8318.5 16 + 131.0855 3377 6 + 132.0807 1835.6 3 + 133.0887 17219 34 + 146.0964 1814.1 3 + 148.1122 350624.3 702 + 196.1118 1799.1 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA220825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA220825AF82PH.txt new file mode 100644 index 00000000000..5715e6a4966 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA220825AF82PH.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-UFZ-WANA220825AF82PH +RECORD_TITLE: Benalaxyl; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benalaxyl +CH$NAME: (+)-Benalaxyl +CH$NAME: methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H23NO3 +CH$EXACT_MASS: 325.167793596 +CH$SMILES: COC(=O)[C@H](C)N(C(=O)CC1=CC=CC=C1)C1=C(C)C=CC=C1C +CH$IUPAC: InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m0/s1 +CH$LINK: CAS 97716-85-3 +CH$LINK: CHEBI 82782 +CH$LINK: PUBCHEM CID:5491362 +CH$LINK: INCHIKEY CJPQIRJHIZUAQP-INIZCTEOSA-N +CH$LINK: CHEMSPIDER 4590491 +CH$LINK: COMPTOX DTXSID20243159 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.455 min +MS$FOCUSED_ION: BASE_PEAK 326.1762 +MS$FOCUSED_ION: PRECURSOR_M/Z 326.1751 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26723024 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-7900000000-5aa2f2deaa6b3b86b550 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.45 + 91.0544 C7H7+ 1 91.0542 2.11 + 105.0701 C8H9+ 1 105.0699 1.95 + 106.0653 C7H8N+ 1 106.0651 2.03 + 106.0778 C8H10+ 1 106.0777 1.36 + 107.0733 C7H9N+ 1 107.073 3.22 + 107.0858 C8H11+ 1 107.0855 2.98 + 118.0654 C8H8N+ 1 118.0651 2.54 + 119.0857 C9H11+ 1 119.0855 1.14 + 120.081 C8H10N+ 1 120.0808 2.17 + 121.0889 C8H11N+ 1 121.0886 2.09 + 122.0967 C8H12N+ 1 122.0964 2.14 + 131.0858 C10H11+ 1 131.0855 1.9 + 132.0813 C9H10N+ 1 132.0808 3.88 + 133.0888 C9H11N+ 1 133.0886 1.79 + 146.0966 C10H12N+ 1 146.0964 1.36 + 148.1124 C10H14N+ 1 148.1121 2.27 + 196.1126 C14H14N+ 1 196.1121 2.84 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 65.0385 5123.2 9 + 91.0544 527743.5 999 + 105.0701 48792.7 92 + 106.0653 45546.5 86 + 106.0778 2893.5 5 + 107.0733 6094.4 11 + 107.0858 2557.2 4 + 118.0654 10947.2 20 + 119.0857 4745.4 8 + 120.081 21341 40 + 121.0889 218528.1 413 + 122.0967 6499.8 12 + 131.0858 7500.7 14 + 132.0813 3955.7 7 + 133.0888 29834.9 56 + 146.0966 2261.6 4 + 148.1124 252262.3 477 + 196.1126 1583 2 +// diff --git a/UFZ/MSBNK-UFZ-WANA221001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA221001AD6CPH.txt new file mode 100644 index 00000000000..394712f3d06 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221001AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA221001AD6CPH +RECORD_TITLE: Tamoxifen; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tamoxifen +CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29NO +CH$EXACT_MASS: 371.224914548 +CH$SMILES: CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- +CH$LINK: CAS 54965-24-1 +CH$LINK: CHEBI 41774 +CH$LINK: KEGG D08559 +CH$LINK: PUBCHEM CID:2733526 +CH$LINK: INCHIKEY NKANXQFJJICGDU-QPLCGJKRSA-N +CH$LINK: CHEMSPIDER 2015313 +CH$LINK: COMPTOX DTXSID1034187 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.962 min +MS$FOCUSED_ION: BASE_PEAK 372.2328 +MS$FOCUSED_ION: PRECURSOR_M/Z 372.2322 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36657664 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0009000000-bb848945fb6b464171da +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 372.2317 C26H30NO+ 1 372.2322 -1.4 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 372.2317 5108396 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA221003B085PH.txt b/UFZ/MSBNK-UFZ-WANA221003B085PH.txt new file mode 100644 index 00000000000..43baf910e9a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221003B085PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA221003B085PH +RECORD_TITLE: Tamoxifen; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tamoxifen +CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29NO +CH$EXACT_MASS: 371.224914548 +CH$SMILES: CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- +CH$LINK: CAS 54965-24-1 +CH$LINK: CHEBI 41774 +CH$LINK: KEGG D08559 +CH$LINK: PUBCHEM CID:2733526 +CH$LINK: INCHIKEY NKANXQFJJICGDU-QPLCGJKRSA-N +CH$LINK: CHEMSPIDER 2015313 +CH$LINK: COMPTOX DTXSID1034187 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.962 min +MS$FOCUSED_ION: BASE_PEAK 372.2328 +MS$FOCUSED_ION: PRECURSOR_M/Z 372.2322 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36657664 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0009000000-35a4ca3dda2ad51b628d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0805 C4H10N+ 1 72.0808 -3.23 + 207.1165 C16H15+ 1 207.1168 -1.61 + 372.2319 C26H30NO+ 1 372.2322 -0.91 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 72.0805 244793.4 85 + 207.1165 4747.5 1 + 372.2319 2843844 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA221005070APH.txt b/UFZ/MSBNK-UFZ-WANA221005070APH.txt new file mode 100644 index 00000000000..4072e86fb34 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221005070APH.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-UFZ-WANA221005070APH +RECORD_TITLE: Tamoxifen; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tamoxifen +CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29NO +CH$EXACT_MASS: 371.224914548 +CH$SMILES: CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- +CH$LINK: CAS 54965-24-1 +CH$LINK: CHEBI 41774 +CH$LINK: KEGG D08559 +CH$LINK: PUBCHEM CID:2733526 +CH$LINK: INCHIKEY NKANXQFJJICGDU-QPLCGJKRSA-N +CH$LINK: CHEMSPIDER 2015313 +CH$LINK: COMPTOX DTXSID1034187 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.962 min +MS$FOCUSED_ION: BASE_PEAK 372.2328 +MS$FOCUSED_ION: PRECURSOR_M/Z 372.2322 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36657664 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9005000000-dca85581e19ebb07ce36 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0806 C4H10N+ 1 72.0808 -2.49 + 107.0491 C7H7O+ 1 107.0491 0.07 + 129.0699 C10H9+ 1 129.0699 0.14 + 167.0856 C13H11+ 1 167.0855 0.45 + 207.1168 C16H15+ 1 207.1168 0.01 + 209.0964 C15H13O+ 1 209.0961 1.54 + 221.0966 C16H13O+ 1 221.0961 2.42 + 249.1276 C18H17O+ 1 249.1274 0.92 + 271.1125 C20H15O+ 1 271.1117 2.84 + 298.1348 C22H18O+ 1 298.1352 -1.29 + 299.1429 C22H19O+ 1 299.143 -0.32 + 300.1507 C22H20O+ 1 300.1509 -0.56 + 327.1745 C24H23O+ 1 327.1743 0.35 + 372.2322 C26H30NO+ 1 372.2322 -0.09 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 72.0806 1762031.9 999 + 107.0491 4715.5 2 + 129.0699 43628.8 24 + 167.0856 7361 4 + 207.1168 30268.3 17 + 209.0964 14520.2 8 + 221.0966 3565.2 2 + 249.1276 9875.7 5 + 271.1125 3086 1 + 298.1348 3081.1 1 + 299.1429 4494.3 2 + 300.1507 5616.4 3 + 327.1745 25908 14 + 372.2322 1095454.2 621 +// diff --git a/UFZ/MSBNK-UFZ-WANA221011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA221011C9CFPH.txt new file mode 100644 index 00000000000..c861dc42ea1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221011C9CFPH.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-UFZ-WANA221011C9CFPH +RECORD_TITLE: Tamoxifen; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tamoxifen +CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29NO +CH$EXACT_MASS: 371.224914548 +CH$SMILES: CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- +CH$LINK: CAS 54965-24-1 +CH$LINK: CHEBI 41774 +CH$LINK: KEGG D08559 +CH$LINK: PUBCHEM CID:2733526 +CH$LINK: INCHIKEY NKANXQFJJICGDU-QPLCGJKRSA-N +CH$LINK: CHEMSPIDER 2015313 +CH$LINK: COMPTOX DTXSID1034187 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.976 min +MS$FOCUSED_ION: BASE_PEAK 372.2331 +MS$FOCUSED_ION: PRECURSOR_M/Z 372.2322 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21360664 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9000000000-ed7faef8774f36ea87ef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0649 C3H8N+ 1 58.0651 -3.7 + 70.065 C4H8N+ 1 70.0651 -1.62 + 72.0807 C4H10N+ 1 72.0808 -1.48 + 91.0542 C7H7+ 1 91.0542 -0.05 + 105.0699 C8H9+ 1 105.0699 0.15 + 107.0491 C7H7O+ 1 107.0491 -0.21 + 129.0699 C10H9+ 1 129.0699 0.14 + 167.0856 C13H11+ 1 167.0855 0.49 + 171.0799 C12H11O+ 1 171.0804 -3.2 + 178.0777 C14H10+ 1 178.0777 0.17 + 179.0856 C14H11+ 1 179.0855 0.51 + 193.1012 C15H13+ 1 193.1012 0.06 + 205.1017 C16H13+ 1 205.1012 2.34 + 207.117 C16H15+ 1 207.1168 0.73 + 209.0964 C15H13O+ 1 209.0961 1.3 + 221.0963 C16H13O+ 1 221.0961 0.93 + 231.1175 C18H15+ 1 231.1168 3.1 + 234.1033 C17H14O+ 1 234.1039 -2.68 + 249.1274 C18H17O+ 1 249.1274 0.11 + 271.111 C20H15O+ 1 271.1117 -2.58 + 285.1282 C21H17O+ 1 285.1274 2.86 + 298.1359 C22H18O+ 1 298.1352 2.22 + 299.1436 C22H19O+ 1 299.143 1.86 + 300.1516 C22H20O+ 1 300.1509 2.52 + 327.1742 C24H23O+ 1 327.1743 -0.36 + 372.2321 C26H30NO+ 1 372.2322 -0.2 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 58.0649 71122.6 15 + 70.065 25369.5 5 + 72.0807 4481628.5 999 + 91.0542 84593.8 18 + 105.0699 28967.6 6 + 107.0491 20701.1 4 + 129.0699 184542 41 + 167.0856 17723.7 3 + 171.0799 4728.6 1 + 178.0777 14379.8 3 + 179.0856 16142 3 + 193.1012 11666.5 2 + 205.1017 5792.3 1 + 207.117 58005.1 12 + 209.0964 28505.7 6 + 221.0963 19299.6 4 + 231.1175 5061.6 1 + 234.1033 4884.5 1 + 249.1274 21462.2 4 + 271.111 7769 1 + 285.1282 10241.2 2 + 298.1359 16113.5 3 + 299.1436 8132.7 1 + 300.1516 17076.9 3 + 327.1742 26356.6 5 + 372.2321 274726 61 +// diff --git a/UFZ/MSBNK-UFZ-WANA221013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA221013D9F1PH.txt new file mode 100644 index 00000000000..170f7d6f52b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221013D9F1PH.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-UFZ-WANA221013D9F1PH +RECORD_TITLE: Tamoxifen; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tamoxifen +CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29NO +CH$EXACT_MASS: 371.224914548 +CH$SMILES: CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- +CH$LINK: CAS 54965-24-1 +CH$LINK: CHEBI 41774 +CH$LINK: KEGG D08559 +CH$LINK: PUBCHEM CID:2733526 +CH$LINK: INCHIKEY NKANXQFJJICGDU-QPLCGJKRSA-N +CH$LINK: CHEMSPIDER 2015313 +CH$LINK: COMPTOX DTXSID1034187 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.976 min +MS$FOCUSED_ION: BASE_PEAK 372.2331 +MS$FOCUSED_ION: PRECURSOR_M/Z 372.2322 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21360664 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9000000000-22d0cf1c5e5ab08e9cd1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0571 C3H7N+ 1 57.0573 -2.87 + 58.0649 C3H8N+ 1 58.0651 -3.83 + 70.065 C4H8N+ 1 70.0651 -1.4 + 72.0807 C4H10N+ 1 72.0808 -1.27 + 91.0543 C7H7+ 1 91.0542 0.45 + 105.0699 C8H9+ 1 105.0699 0.15 + 107.0491 C7H7O+ 1 107.0491 -0.78 + 129.0699 C10H9+ 1 129.0699 0.49 + 167.0855 C13H11+ 1 167.0855 0.03 + 178.0777 C14H10+ 1 178.0777 0.17 + 179.0858 C14H11+ 1 179.0855 1.71 + 191.0848 C15H11+ 1 191.0855 -3.63 + 192.0927 C15H12+ 1 192.0934 -3.37 + 193.1014 C15H13+ 1 193.1012 1.41 + 205.1014 C16H13+ 1 205.1012 1.01 + 206.1095 C16H14+ 1 206.109 2.2 + 207.0808 C15H11O+ 1 207.0804 1.73 + 207.1174 C16H15+ 1 207.1168 2.64 + 209.0961 C15H13O+ 1 209.0961 0.13 + 221.0963 C16H13O+ 1 221.0961 0.72 + 243.1171 C19H15+ 1 243.1168 1.03 + 253.1009 C20H13+ 1 253.1012 -1.05 + 254.1095 C20H14+ 1 254.109 1.9 + 270.1041 C20H14O+ 1 270.1039 0.51 + 271.1124 C20H15O+ 1 271.1117 2.26 + 283.1121 C21H15O+ 1 283.1117 1.15 + 285.1277 C21H17O+ 1 285.1274 1.15 + 298.1358 C22H18O+ 1 298.1352 1.91 + 300.1519 C22H20O+ 1 300.1509 3.43 + 372.2323 C26H30NO+ 1 372.2322 0.21 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 57.0571 4559.6 1 + 58.0649 33657 12 + 70.065 31680.5 12 + 72.0807 2626534.2 999 + 91.0543 62548.8 23 + 105.0699 16300.6 6 + 107.0491 7456.7 2 + 129.0699 137850.9 52 + 167.0855 8651.3 3 + 178.0777 16174.2 6 + 179.0858 11007.7 4 + 191.0848 2961.1 1 + 192.0927 5733.9 2 + 193.1014 16757.7 6 + 205.1014 6230.5 2 + 206.1095 8983.8 3 + 207.0808 4498.1 1 + 207.1174 5994.2 2 + 209.0961 14327.6 5 + 221.0963 13628.3 5 + 243.1171 6907 2 + 253.1009 4817.8 1 + 254.1095 8026.1 3 + 270.1041 3104 1 + 271.1124 4222.9 1 + 283.1121 4434.2 1 + 285.1277 11204.2 4 + 298.1358 5780.4 2 + 300.1519 5537.1 2 + 372.2323 8885.4 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA2210155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2210155BE0PH.txt new file mode 100644 index 00000000000..a989e355229 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2210155BE0PH.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-UFZ-WANA2210155BE0PH +RECORD_TITLE: Tamoxifen; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tamoxifen +CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29NO +CH$EXACT_MASS: 371.224914548 +CH$SMILES: CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- +CH$LINK: CAS 54965-24-1 +CH$LINK: CHEBI 41774 +CH$LINK: KEGG D08559 +CH$LINK: PUBCHEM CID:2733526 +CH$LINK: INCHIKEY NKANXQFJJICGDU-QPLCGJKRSA-N +CH$LINK: CHEMSPIDER 2015313 +CH$LINK: COMPTOX DTXSID1034187 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.976 min +MS$FOCUSED_ION: BASE_PEAK 372.2331 +MS$FOCUSED_ION: PRECURSOR_M/Z 372.2322 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21360664 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9000000000-626262bdc8f02565bbed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.057 C3H7N+ 1 57.0573 -4.67 + 58.0649 C3H8N+ 1 58.0651 -4.22 + 70.065 C4H8N+ 1 70.0651 -1.84 + 72.0806 C4H10N+ 1 72.0808 -1.9 + 91.0542 C7H7+ 1 91.0542 -0.22 + 105.0698 C8H9+ 1 105.0699 -0.28 + 107.0491 C7H7O+ 1 107.0491 -0.13 + 128.0621 C10H8+ 1 128.0621 0.37 + 129.0699 C10H9+ 1 129.0699 -0.1 + 167.0855 C13H11+ 1 167.0855 -0.42 + 178.0777 C14H10+ 1 178.0777 -0.09 + 179.0857 C14H11+ 1 179.0855 0.85 + 183.0801 C13H11O+ 1 183.0804 -1.91 + 191.0855 C15H11+ 1 191.0855 0.04 + 192.093 C15H12+ 1 192.0934 -1.62 + 193.1012 C15H13+ 1 193.1012 -0.1 + 194.0731 C14H10O+ 1 194.0726 2.48 + 205.1013 C16H13+ 1 205.1012 0.41 + 206.1088 C16H14+ 1 206.109 -0.91 + 207.0804 C15H11O+ 1 207.0804 0.03 + 209.0965 C15H13O+ 1 209.0961 1.88 + 221.0962 C16H13O+ 1 221.0961 0.31 + 243.1166 C19H15+ 1 243.1168 -0.73 + 253.1014 C20H13+ 1 253.1012 1.06 + 254.1088 C20H14+ 1 254.109 -0.68 + 270.1031 C20H14O+ 1 270.1039 -2.99 + 283.1122 C21H15O+ 1 283.1117 1.47 + 285.1278 C21H17O+ 1 285.1274 1.36 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 57.057 4582.1 3 + 58.0649 14323.7 10 + 70.065 35757.2 25 + 72.0806 1381441 999 + 91.0542 38360.2 27 + 105.0698 14011.4 10 + 107.0491 5552.8 4 + 128.0621 3478.7 2 + 129.0699 73417.2 53 + 167.0855 5094.3 3 + 178.0777 14528.2 10 + 179.0857 7178.9 5 + 183.0801 2318.1 1 + 191.0855 8338.1 6 + 192.093 5099.5 3 + 193.1012 9971.8 7 + 194.0731 3095.2 2 + 205.1013 3793.2 2 + 206.1088 4237.5 3 + 207.0804 7720.6 5 + 209.0965 4941.1 3 + 221.0962 5925.5 4 + 243.1166 3222.9 2 + 253.1014 7216.3 5 + 254.1088 7319.5 5 + 270.1031 2391.8 1 + 283.1122 3999.4 2 + 285.1278 4379.5 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA2210213166PH.txt b/UFZ/MSBNK-UFZ-WANA2210213166PH.txt new file mode 100644 index 00000000000..d92bdcc979d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2210213166PH.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-UFZ-WANA2210213166PH +RECORD_TITLE: Tamoxifen; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tamoxifen +CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29NO +CH$EXACT_MASS: 371.224914548 +CH$SMILES: CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- +CH$LINK: CAS 54965-24-1 +CH$LINK: CHEBI 41774 +CH$LINK: KEGG D08559 +CH$LINK: PUBCHEM CID:2733526 +CH$LINK: INCHIKEY NKANXQFJJICGDU-QPLCGJKRSA-N +CH$LINK: CHEMSPIDER 2015313 +CH$LINK: COMPTOX DTXSID1034187 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.986 min +MS$FOCUSED_ION: BASE_PEAK 372.2328 +MS$FOCUSED_ION: PRECURSOR_M/Z 372.2322 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19754200 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9100000000-fb3e28e4952db753100d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.057 C3H7N+ 1 57.0573 -4.82 + 70.065 C4H8N+ 1 70.0651 -2.06 + 72.0806 C4H10N+ 1 72.0808 -2.13 + 91.0542 C7H7+ 1 91.0542 -0.82 + 105.0698 C8H9+ 1 105.0699 -0.44 + 107.0491 C7H7O+ 1 107.0491 -0.36 + 115.0542 C9H7+ 1 115.0542 -0.4 + 128.0619 C10H8+ 1 128.0621 -1.04 + 129.0698 C10H9+ 1 129.0699 -0.32 + 165.0698 C13H9+ 1 165.0699 -0.36 + 167.0853 C13H11+ 1 167.0855 -1.44 + 178.0776 C14H10+ 1 178.0777 -0.4 + 179.0855 C14H11+ 1 179.0855 0.03 + 183.0801 C13H11O+ 1 183.0804 -1.65 + 191.0854 C15H11+ 1 191.0855 -0.64 + 192.093 C15H12+ 1 192.0934 -1.82 + 193.1016 C15H13+ 1 193.1012 2.38 + 194.0728 C14H10O+ 1 194.0726 0.69 + 203.0858 C16H11+ 1 203.0855 1.5 + 205.1019 C16H13+ 1 205.1012 3.66 + 207.0803 C15H11O+ 1 207.0804 -0.89 + 215.0854 C17H11+ 1 215.0855 -0.63 + 221.0966 C16H13O+ 1 221.0961 2.3 + 228.0937 C18H12+ 1 228.0934 1.69 + 239.0856 C19H11+ 1 239.0855 0.46 + 241.1005 C19H13+ 1 241.1012 -2.7 + 242.1088 C19H14+ 1 242.109 -0.86 + 253.1012 C20H13+ 1 253.1012 0.18 + 254.1091 C20H14+ 1 254.109 0.54 + 265.1005 C21H13+ 1 265.1012 -2.62 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 57.057 29564.5 7 + 70.065 207887 49 + 72.0806 4197801 999 + 91.0542 134733.4 32 + 105.0698 43143.3 10 + 107.0491 14484.7 3 + 115.0542 8982.6 2 + 128.0619 37722.2 8 + 129.0698 180927.3 43 + 165.0698 16546.1 3 + 167.0853 10950.8 2 + 178.0776 82747.9 19 + 179.0855 24964.9 5 + 183.0801 11503.7 2 + 191.0854 45912.9 10 + 192.093 15701 3 + 193.1016 20879.4 4 + 194.0728 22009 5 + 203.0858 8190 1 + 205.1019 12480.8 2 + 207.0803 36799.3 8 + 215.0854 11922.4 2 + 221.0966 10423.2 2 + 228.0937 12291.9 2 + 239.0856 9428.5 2 + 241.1005 10112.6 2 + 242.1088 11210.5 2 + 253.1012 48631.7 11 + 254.1091 27014.6 6 + 265.1005 12277.7 2 +// diff --git a/UFZ/MSBNK-UFZ-WANA2210237762PH.txt b/UFZ/MSBNK-UFZ-WANA2210237762PH.txt new file mode 100644 index 00000000000..0e2fe340edd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2210237762PH.txt @@ -0,0 +1,122 @@ +ACCESSION: MSBNK-UFZ-WANA2210237762PH +RECORD_TITLE: Tamoxifen; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tamoxifen +CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29NO +CH$EXACT_MASS: 371.224914548 +CH$SMILES: CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- +CH$LINK: CAS 54965-24-1 +CH$LINK: CHEBI 41774 +CH$LINK: KEGG D08559 +CH$LINK: PUBCHEM CID:2733526 +CH$LINK: INCHIKEY NKANXQFJJICGDU-QPLCGJKRSA-N +CH$LINK: CHEMSPIDER 2015313 +CH$LINK: COMPTOX DTXSID1034187 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.986 min +MS$FOCUSED_ION: BASE_PEAK 372.2328 +MS$FOCUSED_ION: PRECURSOR_M/Z 372.2322 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19754200 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9100000000-7f42a0e9013cc929ccc9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.75 + 57.057 C3H7N+ 1 57.0573 -4.56 + 58.0649 C3H8N+ 1 58.0651 -4.37 + 70.065 C4H8N+ 1 70.0651 -2.06 + 72.0806 C4H10N+ 1 72.0808 -2.23 + 91.0542 C7H7+ 1 91.0542 -0.65 + 103.0541 C8H7+ 1 103.0542 -0.96 + 105.0698 C8H9+ 1 105.0699 -0.3 + 107.0491 C7H7O+ 1 107.0491 -0.5 + 115.054 C9H7+ 1 115.0542 -2.33 + 128.0621 C10H8+ 1 128.0621 0.15 + 129.0698 C10H9+ 1 129.0699 -0.44 + 145.0648 C10H9O+ 1 145.0648 -0.06 + 152.062 C12H8+ 1 152.0621 -0.65 + 165.0697 C13H9+ 1 165.0699 -1.01 + 166.078 C13H10+ 1 166.0777 1.85 + 167.0854 C13H11+ 1 167.0855 -0.9 + 178.0778 C14H10+ 1 178.0777 0.37 + 179.0854 C14H11+ 1 179.0855 -0.65 + 183.0805 C13H11O+ 1 183.0804 0.43 + 190.0782 C15H10+ 1 190.0777 2.56 + 191.0855 C15H11+ 1 191.0855 0 + 192.0937 C15H12+ 1 192.0934 1.99 + 193.1009 C15H13+ 1 193.1012 -1.49 + 194.0729 C14H10O+ 1 194.0726 1.24 + 202.0776 C16H10+ 1 202.0777 -0.69 + 203.0856 C16H11+ 1 203.0855 0.22 + 205.1012 C16H13+ 1 205.1012 0.24 + 207.0804 C15H11O+ 1 207.0804 -0.3 + 215.0855 C17H11+ 1 215.0855 -0.35 + 228.0937 C18H12+ 1 228.0934 1.63 + 239.0854 C19H11+ 1 239.0855 -0.44 + 241.1007 C19H13+ 1 241.1012 -1.94 + 242.11 C19H14+ 1 242.109 3.93 + 252.0937 C20H12+ 1 252.0934 1.51 + 253.1013 C20H13+ 1 253.1012 0.36 + 254.1099 C20H14+ 1 254.109 3.48 + 265.1016 C21H13+ 1 265.1012 1.41 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 56.0492 14981.6 7 + 57.057 35523.5 17 + 58.0649 23244.8 11 + 70.065 178387.5 88 + 72.0806 2018455.6 999 + 91.0542 80114.1 39 + 103.0541 3566.2 1 + 105.0698 22393 11 + 107.0491 7396 3 + 115.054 8177.2 4 + 128.0621 37917.4 18 + 129.0698 76001.9 37 + 145.0648 4306.4 2 + 152.062 4326.8 2 + 165.0697 15962.5 7 + 166.078 3387.2 1 + 167.0854 4119.5 2 + 178.0778 58689.2 29 + 179.0854 10303.6 5 + 183.0805 5348.7 2 + 190.0782 3802.6 1 + 191.0855 34235.8 16 + 192.0937 5810 2 + 193.1009 7868.9 3 + 194.0729 9466.9 4 + 202.0776 4999.3 2 + 203.0856 5041.4 2 + 205.1012 7610.8 3 + 207.0804 24815.2 12 + 215.0855 9681.5 4 + 228.0937 9149 4 + 239.0854 8973.9 4 + 241.1007 9798.3 4 + 242.11 3482.7 1 + 252.0937 11676.4 5 + 253.1013 30446.9 15 + 254.1099 6361.4 3 + 265.1016 9809.6 4 +// diff --git a/UFZ/MSBNK-UFZ-WANA221025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA221025AF82PH.txt new file mode 100644 index 00000000000..87a7093bea7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221025AF82PH.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-UFZ-WANA221025AF82PH +RECORD_TITLE: Tamoxifen; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tamoxifen +CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29NO +CH$EXACT_MASS: 371.224914548 +CH$SMILES: CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C26H29NO/c1-4-25(21-11-7-5-8-12-21)26(22-13-9-6-10-14-22)23-15-17-24(18-16-23)28-20-19-27(2)3/h5-18H,4,19-20H2,1-3H3/b26-25- +CH$LINK: CAS 54965-24-1 +CH$LINK: CHEBI 41774 +CH$LINK: KEGG D08559 +CH$LINK: PUBCHEM CID:2733526 +CH$LINK: INCHIKEY NKANXQFJJICGDU-QPLCGJKRSA-N +CH$LINK: CHEMSPIDER 2015313 +CH$LINK: COMPTOX DTXSID1034187 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.986 min +MS$FOCUSED_ION: BASE_PEAK 372.2328 +MS$FOCUSED_ION: PRECURSOR_M/Z 372.2322 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19754200 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9100000000-a16449db16b1dc1a4dfe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.54 + 57.057 C3H7N+ 1 57.0573 -4.42 + 58.0649 C3H8N+ 1 58.0651 -3.98 + 70.065 C4H8N+ 1 70.0651 -1.95 + 72.0806 C4H10N+ 1 72.0808 -2.02 + 91.0542 C7H7+ 1 91.0542 -0.57 + 103.0542 C8H7+ 1 103.0542 0.15 + 105.0698 C8H9+ 1 105.0699 -0.66 + 107.0492 C7H7O+ 1 107.0491 0.64 + 115.0542 C9H7+ 1 115.0542 -0.34 + 128.062 C10H8+ 1 128.0621 -0.44 + 129.0698 C10H9+ 1 129.0699 -0.32 + 145.0645 C10H9O+ 1 145.0648 -2.06 + 152.0621 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145.0645 2451.4 2 + 152.0621 4903.3 4 + 165.0698 12360.4 11 + 167.0852 2833.5 2 + 178.0777 40960.2 38 + 179.0855 5687.5 5 + 183.0804 3475.9 3 + 190.077 1913.6 1 + 191.0854 23185.9 21 + 194.0725 5572.7 5 + 202.0781 4569.7 4 + 203.0856 6229.9 5 + 207.0805 14568.7 13 + 215.0857 6179.1 5 + 228.0932 7197.1 6 + 239.0852 11288 10 + 241.1014 10060.5 9 + 252.0933 17431.6 16 + 253.1016 17178.5 16 + 254.1097 4640.1 4 + 265.1002 2699.8 2 +// diff --git a/UFZ/MSBNK-UFZ-WANA221111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA221111C9CFPH.txt new file mode 100644 index 00000000000..b1f70f1b7ac --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221111C9CFPH.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-UFZ-WANA221111C9CFPH +RECORD_TITLE: 4-Hydroxytamoxifen; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Hydroxytamoxifen +CH$NAME: 4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29NO2 +CH$EXACT_MASS: 387.219829168 +CH$SMILES: CCC(=C(C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3 +CH$LINK: CAS 68392-35-8 +CH$LINK: PUBCHEM CID:63062 +CH$LINK: INCHIKEY TXUZVZSFRXZGTL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56752 +CH$LINK: COMPTOX DTXSID3037094 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.079 min +MS$FOCUSED_ION: BASE_PEAK 388.228 +MS$FOCUSED_ION: PRECURSOR_M/Z 388.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12292502 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9000000000-81bd61358b5c8f4ea265 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0649 C3H8N+ 1 58.0651 -3.89 + 70.065 C4H8N+ 1 70.0651 -1.62 + 72.0806 C4H10N+ 1 72.0808 -1.8 + 91.0542 C7H7+ 1 91.0542 0.03 + 105.0698 C8H9+ 1 105.0699 -1.01 + 107.0491 C7H7O+ 1 107.0491 -0.28 + 121.0646 C8H9O+ 1 121.0648 -1.33 + 129.0699 C10H9+ 1 129.0699 0.02 + 145.0648 C10H9O+ 1 145.0648 0.24 + 166.1227 C10H16NO+ 1 166.1226 0.11 + 171.0801 C12H11O+ 1 171.0804 -2.22 + 183.08 C13H11O+ 1 183.0804 -2.25 + 194.073 C14H10O+ 1 194.0726 2.01 + 195.0808 C14H11O+ 1 195.0804 1.93 + 195.1165 C15H15+ 1 195.1168 -1.56 + 207.0808 C15H11O+ 1 207.0804 1.8 + 209.0959 C15H13O+ 1 209.0961 -0.75 + 221.0959 C16H13O+ 1 221.0961 -1.07 + 222.1038 C16H14O+ 1 222.1039 -0.37 + 223.1118 C16H15O+ 1 223.1117 0.25 + 225.091 C15H13O2+ 1 225.091 -0.03 + 249.1276 C18H17O+ 1 249.1274 0.66 + 301.1224 C21H17O2+ 1 301.1223 0.16 + 314.1305 C22H18O2+ 1 314.1301 1.31 + 315.1387 C22H19O2+ 1 315.138 2.23 + 316.1457 C22H20O2+ 1 316.1458 -0.14 + 343.1689 C24H23O2+ 1 343.1693 -1.07 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 58.0649 18148.6 12 + 70.065 7662.2 5 + 72.0806 1420598.1 999 + 91.0542 17881.7 12 + 105.0698 4620.2 3 + 107.0491 20148.9 14 + 121.0646 4324.8 3 + 129.0699 46418.7 32 + 145.0648 34885 24 + 166.1227 30196.1 21 + 171.0801 2977.7 2 + 183.08 3216.5 2 + 194.073 7406.3 5 + 195.0808 4376.7 3 + 195.1165 2929.8 2 + 207.0808 2080.9 1 + 209.0959 4815.8 3 + 221.0959 5018.7 3 + 222.1038 4058.1 2 + 223.1118 48203.2 33 + 225.091 6277.9 4 + 249.1276 10489.1 7 + 301.1224 4496.6 3 + 314.1305 3947.5 2 + 315.1387 2554.2 1 + 316.1457 10884.5 7 + 343.1689 4792.1 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA221113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA221113D9F1PH.txt new file mode 100644 index 00000000000..18760834f9c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221113D9F1PH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA221113D9F1PH +RECORD_TITLE: 4-Hydroxytamoxifen; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Hydroxytamoxifen +CH$NAME: 4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29NO2 +CH$EXACT_MASS: 387.219829168 +CH$SMILES: CCC(=C(C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3 +CH$LINK: CAS 68392-35-8 +CH$LINK: PUBCHEM CID:63062 +CH$LINK: INCHIKEY TXUZVZSFRXZGTL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56752 +CH$LINK: COMPTOX DTXSID3037094 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.079 min +MS$FOCUSED_ION: BASE_PEAK 388.228 +MS$FOCUSED_ION: PRECURSOR_M/Z 388.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12292502 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9100000000-1e519b0aa4a224b8ffdc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0649 C3H8N+ 1 58.0651 -4.68 + 70.065 C4H8N+ 1 70.0651 -2.16 + 72.0807 C4H10N+ 1 72.0808 -1.58 + 91.0543 C7H7+ 1 91.0542 0.45 + 105.0695 C8H9+ 1 105.0699 -3.11 + 107.0491 C7H7O+ 1 107.0491 -0.56 + 121.0647 C8H9O+ 1 121.0648 -0.76 + 129.0699 C10H9+ 1 129.0699 -0.1 + 145.0648 C10H9O+ 1 145.0648 -0.07 + 166.1226 C10H16NO+ 1 166.1226 -0.44 + 194.0726 C14H10O+ 1 194.0726 -0.27 + 207.0805 C15H11O+ 1 207.0804 0.18 + 208.089 C15H12O+ 1 208.0883 3.34 + 209.0969 C15H13O+ 1 209.0961 4.07 + 221.096 C16H13O+ 1 221.0961 -0.25 + 222.1039 C16H14O+ 1 222.1039 -0.1 + 223.1116 C16H15O+ 1 223.1117 -0.7 + 301.1223 C21H17O2+ 1 301.1223 -0.04 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 58.0649 5895.7 12 + 70.065 4894.3 10 + 72.0807 463271.3 999 + 91.0543 5548 11 + 105.0695 1374.3 2 + 107.0491 9739.1 21 + 121.0647 1995.4 4 + 129.0699 17869.6 38 + 145.0648 14026.2 30 + 166.1226 4169.6 8 + 194.0726 4369 9 + 207.0805 1574.7 3 + 208.089 1404.3 3 + 209.0969 2726.6 5 + 221.096 1809.4 3 + 222.1039 2879.6 6 + 223.1116 4265 9 + 301.1223 3760.3 8 +// diff --git a/UFZ/MSBNK-UFZ-WANA2211155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2211155BE0PH.txt new file mode 100644 index 00000000000..ce5cf8cca93 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2211155BE0PH.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-UFZ-WANA2211155BE0PH +RECORD_TITLE: 4-Hydroxytamoxifen; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Hydroxytamoxifen +CH$NAME: 4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H29NO2 +CH$EXACT_MASS: 387.219829168 +CH$SMILES: CCC(=C(C1=CC=C(O)C=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3 +CH$LINK: CAS 68392-35-8 +CH$LINK: PUBCHEM CID:63062 +CH$LINK: INCHIKEY TXUZVZSFRXZGTL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56752 +CH$LINK: COMPTOX DTXSID3037094 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.079 min +MS$FOCUSED_ION: BASE_PEAK 388.228 +MS$FOCUSED_ION: PRECURSOR_M/Z 388.2271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12292502 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9100000000-8f1d9289ff6e91a8ed5f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0649 C3H8N+ 1 58.0651 -3.37 + 70.0651 C4H8N+ 1 70.0651 0.12 + 72.0808 C4H10N+ 1 72.0808 0 + 91.0544 C7H7+ 1 91.0542 1.88 + 105.0701 C8H9+ 1 105.0699 2.12 + 107.0493 C7H7O+ 1 107.0491 1.5 + 121.065 C8H9O+ 1 121.0648 1.82 + 128.0621 C10H8+ 1 128.0621 0.25 + 129.07 C10H9+ 1 129.0699 1.32 + 145.065 C10H9O+ 1 145.0648 1.5 + 166.1228 C10H16NO+ 1 166.1226 0.94 + 194.0727 C14H10O+ 1 194.0726 0.2 + 195.0803 C14H11O+ 1 195.0804 -0.5 + 199.0756 C13H11O2+ 1 199.0754 1.44 + 207.0806 C15H11O+ 1 207.0804 0.55 + 208.0888 C15H12O+ 1 208.0883 2.68 + 209.0959 C15H13O+ 1 209.0961 -1.11 + 221.0971 C16H13O+ 1 221.0961 4.65 + 222.1039 C16H14O+ 1 222.1039 0.04 + 225.0911 C15H13O2+ 1 225.091 0.37 + 301.1232 C21H17O2+ 1 301.1223 3 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 58.0649 4386 9 + 70.0651 12240.2 26 + 72.0808 455237.8 999 + 91.0544 6727.4 14 + 105.0701 2158.2 4 + 107.0493 12395.2 27 + 121.065 2787.6 6 + 128.0621 1242.9 2 + 129.07 16720.3 36 + 145.065 13591.1 29 + 166.1228 1443.8 3 + 194.0727 5155.4 11 + 195.0803 2045 4 + 199.0756 1121.5 2 + 207.0806 5863.9 12 + 208.0888 2712.9 5 + 209.0959 1244.5 2 + 221.0971 1510 3 + 222.1039 3462.3 7 + 225.0911 1872.9 4 + 301.1232 3488.8 7 +// diff --git a/UFZ/MSBNK-UFZ-WANA221301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA221301AD6CPH.txt new file mode 100644 index 00000000000..952c92ab485 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221301AD6CPH.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-UFZ-WANA221301AD6CPH +RECORD_TITLE: Norgestrel; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Norgestrel +CH$NAME: (8R,9S,10R,13S,14S)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O2 +CH$EXACT_MASS: 312.208930136 +CH$SMILES: [H][C@@]12CCC(O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] +CH$IUPAC: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21?/m0/s1 +CH$LINK: PUBCHEM CID:16051930 +CH$LINK: INCHIKEY WWYNJERNGUHSAO-CULCCENASA-N +CH$LINK: CHEMSPIDER 10481953 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.655 min +MS$FOCUSED_ION: BASE_PEAK 313.2161 +MS$FOCUSED_ION: PRECURSOR_M/Z 313.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5937474.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0009000000-acc9126c2917bc4ae680 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 295.2052 C21H27O+ 1 295.2056 -1.36 + 313.2151 C21H29O2+ 1 313.2162 -3.51 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 295.2052 6650.9 4 + 313.2151 1423018.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA221303B085PH.txt b/UFZ/MSBNK-UFZ-WANA221303B085PH.txt new file mode 100644 index 00000000000..bf3aa465d6f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221303B085PH.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-UFZ-WANA221303B085PH +RECORD_TITLE: Norgestrel; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Norgestrel +CH$NAME: (8R,9S,10R,13S,14S)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O2 +CH$EXACT_MASS: 312.208930136 +CH$SMILES: [H][C@@]12CCC(O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] +CH$IUPAC: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21?/m0/s1 +CH$LINK: PUBCHEM CID:16051930 +CH$LINK: INCHIKEY WWYNJERNGUHSAO-CULCCENASA-N +CH$LINK: CHEMSPIDER 10481953 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.655 min +MS$FOCUSED_ION: BASE_PEAK 313.2161 +MS$FOCUSED_ION: PRECURSOR_M/Z 313.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5937474.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0009000000-8dc84295923409ad1681 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0855 C7H11+ 1 95.0855 0.21 + 107.0489 C7H7O+ 1 107.0491 -2.35 + 109.0643 C7H9O+ 1 109.0648 -4.68 + 119.0852 C9H11+ 1 119.0855 -2.61 + 125.0958 C8H13O+ 1 125.0961 -2.45 + 131.0852 C10H11+ 1 131.0855 -2.42 + 133.1012 C10H13+ 1 133.1012 -0.09 + 135.1165 C10H15+ 1 135.1168 -2.47 + 145.1007 C11H13+ 1 145.1012 -3.28 + 157.1009 C12H13+ 1 157.1012 -2.07 + 159.1161 C12H15+ 1 159.1168 -4.53 + 163.1113 C11H15O+ 1 163.1117 -2.59 + 183.1165 C14H15+ 1 183.1168 -1.63 + 185.1319 C14H17+ 1 185.1325 -3.16 + 187.1477 C14H19+ 1 187.1481 -2.45 + 189.1271 C13H17O+ 1 189.1274 -1.8 + 199.1471 C15H19+ 1 199.1481 -4.91 + 203.1426 C14H19O+ 1 203.143 -2.1 + 209.132 C16H17+ 1 209.1325 -2.07 + 213.1265 C15H17O+ 1 213.1274 -4.24 + 237.1634 C18H21+ 1 237.1638 -1.5 + 239.1422 C17H19O+ 1 239.143 -3.62 + 241.158 C17H21O+ 1 241.1587 -2.95 + 245.1893 C17H25O+ 1 245.19 -2.63 + 253.1582 C18H21O+ 1 253.1587 -1.96 + 255.1738 C18H23O+ 1 255.1743 -2.05 + 277.1948 C21H25+ 1 277.1951 -0.87 + 295.2048 C21H27O+ 1 295.2056 -2.81 + 313.2152 C21H29O2+ 1 313.2162 -3.22 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 95.0855 5003.8 2 + 107.0489 2823.3 1 + 109.0643 12396.2 5 + 119.0852 4565 2 + 125.0958 6290 2 + 131.0852 6051.5 2 + 133.1012 10846.3 4 + 135.1165 3273 1 + 145.1007 3810.4 1 + 157.1009 5532.6 2 + 159.1161 8537.7 3 + 163.1113 6208.4 2 + 183.1165 6585.4 2 + 185.1319 9980.8 4 + 187.1477 7442 3 + 189.1271 6427.4 2 + 199.1471 7287.4 3 + 203.1426 3170 1 + 209.132 3581.2 1 + 213.1265 3899 1 + 237.1634 8735.8 3 + 239.1422 4977.1 2 + 241.158 4125.2 1 + 245.1893 52349 23 + 253.1582 3714.1 1 + 255.1738 2949 1 + 277.1948 12667.7 5 + 295.2048 65944.4 30 + 313.2152 2194195.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA221305070APH.txt b/UFZ/MSBNK-UFZ-WANA221305070APH.txt new file mode 100644 index 00000000000..b28493ce422 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221305070APH.txt @@ -0,0 +1,230 @@ +ACCESSION: MSBNK-UFZ-WANA221305070APH +RECORD_TITLE: Norgestrel; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Norgestrel +CH$NAME: (8R,9S,10R,13S,14S)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O2 +CH$EXACT_MASS: 312.208930136 +CH$SMILES: [H][C@@]12CCC(O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] +CH$IUPAC: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21?/m0/s1 +CH$LINK: PUBCHEM CID:16051930 +CH$LINK: INCHIKEY WWYNJERNGUHSAO-CULCCENASA-N +CH$LINK: CHEMSPIDER 10481953 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.655 min +MS$FOCUSED_ION: BASE_PEAK 313.2161 +MS$FOCUSED_ION: PRECURSOR_M/Z 313.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5937474.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0968000000-3b607dcc01db43848e80 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.054 C6H7+ 1 79.0542 -3.32 + 81.0695 C6H9+ 1 81.0699 -4.57 + 91.0539 C7H7+ 1 91.0542 -3.96 + 93.0696 C7H9+ 1 93.0699 -3.18 + 95.0852 C7H11+ 1 95.0855 -3.48 + 97.0648 C6H9O+ 1 97.0648 -0.08 + 105.0696 C8H9+ 1 105.0699 -2.33 + 107.0488 C7H7O+ 1 107.0491 -2.99 + 107.0852 C8H11+ 1 107.0855 -3.07 + 109.0644 C7H9O+ 1 109.0648 -3.14 + 109.1009 C8H13+ 1 109.1012 -2.66 + 117.0695 C9H9+ 1 117.0699 -3.25 + 119.0852 C9H11+ 1 119.0855 -3.12 + 121.0646 C8H9O+ 1 121.0648 -1.22 + 121.1009 C9H13+ 1 121.1012 -2.62 + 123.08 C8H11O+ 1 123.0804 -3.43 + 123.1163 C9H15+ 1 123.1168 -4.18 + 125.0957 C8H13O+ 1 125.0961 -2.76 + 129.0695 C10H9+ 1 129.0699 -2.93 + 131.0852 C10H11+ 1 131.0855 -2.19 + 133.1008 C10H13+ 1 133.1012 -2.84 + 135.08 C9H11O+ 1 135.0804 -2.97 + 135.1163 C10H15+ 1 135.1168 -3.6 + 137.0955 C9H13O+ 1 137.0961 -4.39 + 143.085 C11H11+ 1 143.0855 -3.5 + 145.1007 C11H13+ 1 145.1012 -2.96 + 147.0801 C10H11O+ 1 147.0804 -2.16 + 147.1164 C11H15+ 1 147.1168 -2.64 + 149.0956 C10H13O+ 1 149.0961 -2.97 + 149.1321 C11H17+ 1 149.1325 -2.52 + 151.1112 C10H15O+ 1 151.1117 -3.47 + 155.0852 C12H11+ 1 155.0855 -2.29 + 157.0642 C11H9O+ 1 157.0648 -3.76 + 157.1008 C12H13+ 1 157.1012 -2.16 + 159.08 C11H11O+ 1 159.0804 -3.04 + 159.1163 C12H15+ 1 159.1168 -3 + 161.1319 C12H17+ 1 161.1325 -3.81 + 163.1112 C11H15O+ 1 163.1117 -3.43 + 167.0853 C13H11+ 1 167.0855 -1.1 + 169.1009 C13H13+ 1 169.1012 -1.42 + 171.1164 C13H15+ 1 171.1168 -2.54 + 173.0958 C12H13O+ 1 173.0961 -1.56 + 173.1319 C13H17+ 1 173.1325 -3.55 + 175.1112 C12H15O+ 1 175.1117 -3.1 + 175.1479 C13H19+ 1 175.1481 -1.23 + 177.1267 C12H17O+ 1 177.1274 -4 + 181.1006 C14H13+ 1 181.1012 -3.1 + 183.1162 C14H15+ 1 183.1168 -3.55 + 185.0953 C13H13O+ 1 185.0961 -4.18 + 185.132 C14H17+ 1 185.1325 -2.66 + 187.111 C13H15O+ 1 187.1117 -4.04 + 187.1477 C14H19+ 1 187.1481 -2.37 + 189.1268 C13H17O+ 1 189.1274 -2.93 + 189.1631 C14H21+ 1 189.1638 -3.54 + 192.0932 C15H12+ 1 192.0934 -0.53 + 195.1164 C15H15+ 1 195.1168 -2.15 + 197.132 C15H17+ 1 197.1325 -2.34 + 199.1113 C14H15O+ 1 199.1117 -2.41 + 199.1475 C15H19+ 1 199.1481 -3.15 + 201.1269 C14H17O+ 1 201.1274 -2.3 + 201.163 C15H21+ 1 201.1638 -3.7 + 203.1424 C14H19O+ 1 203.143 -3 + 205.159 C14H21O+ 1 205.1587 1.74 + 207.1162 C16H15+ 1 207.1168 -2.93 + 209.1314 C16H17+ 1 209.1325 -4.99 + 211.1476 C16H19+ 1 211.1481 -2.46 + 213.1267 C15H17O+ 1 213.1274 -3.1 + 213.1633 C16H21+ 1 213.1638 -2.28 + 215.1423 C15H19O+ 1 215.143 -3.27 + 217.158 C15H21O+ 1 217.1587 -3.38 + 221.1318 C17H17+ 1 221.1325 -3 + 223.1473 C17H19+ 1 223.1481 -3.51 + 225.1266 C16H17O+ 1 225.1274 -3.63 + 225.1632 C17H21+ 1 225.1638 -2.59 + 227.1429 C16H19O+ 1 227.143 -0.7 + 227.1788 C17H23+ 1 227.1794 -2.55 + 229.158 C16H21O+ 1 229.1587 -3.08 + 235.1473 C18H19+ 1 235.1481 -3.34 + 237.1631 C18H21+ 1 237.1638 -2.85 + 239.1427 C17H19O+ 1 239.143 -1.39 + 239.1784 C18H23+ 1 239.1794 -4.16 + 243.1733 C17H23O+ 1 243.1743 -4.3 + 245.1893 C17H25O+ 1 245.19 -2.88 + 249.1627 C19H21+ 1 249.1638 -4.26 + 251.1785 C19H23+ 1 251.1794 -3.54 + 253.1589 C18H21O+ 1 253.1587 0.93 + 253.1951 C19H25+ 1 253.1951 -0.01 + 255.1742 C18H23O+ 1 255.1743 -0.43 + 266.1656 C19H22O+ 1 266.1665 -3.49 + 267.1738 C19H23O+ 1 267.1743 -1.92 + 267.2106 C20H27+ 1 267.2107 -0.47 + 277.1944 C21H25+ 1 277.1951 -2.41 + 295.2048 C21H27O+ 1 295.2056 -2.91 + 313.2152 C21H29O2+ 1 313.2162 -3.32 +PK$NUM_PEAK: 94 +PK$PEAK: m/z int. rel.int. + 79.054 16102.4 8 + 81.0695 33974.4 17 + 91.0539 25129.4 12 + 93.0696 31049.9 15 + 95.0852 34443.9 17 + 97.0648 11703.7 6 + 105.0696 31403.5 16 + 107.0488 34653.3 17 + 107.0852 35304.8 18 + 109.0644 161446.7 83 + 109.1009 32361.6 16 + 117.0695 22233.4 11 + 119.0852 45270.5 23 + 121.0646 15476.2 7 + 121.1009 33365.3 17 + 123.08 61554.5 31 + 123.1163 13883.5 7 + 125.0957 33847.7 17 + 129.0695 14876.5 7 + 131.0852 56210.1 28 + 133.1008 102449.7 52 + 135.08 48441.4 24 + 135.1163 25000 12 + 137.0955 11546.4 5 + 143.085 27428.8 14 + 145.1007 77008.4 39 + 147.0801 17154 8 + 147.1164 51437.6 26 + 149.0956 76011.6 39 + 149.1321 18047.7 9 + 151.1112 11964.7 6 + 155.0852 8952.8 4 + 157.0642 7684.4 3 + 157.1008 56423.9 29 + 159.08 21268.3 10 + 159.1163 108617.3 55 + 161.1319 15831.6 8 + 163.1112 46296.8 23 + 167.0853 9510.3 4 + 169.1009 24130.7 12 + 171.1164 49352.9 25 + 173.0958 11882.2 6 + 173.1319 39676.9 20 + 175.1112 41456.4 21 + 175.1479 10218.4 5 + 177.1267 14426.2 7 + 181.1006 15131.8 7 + 183.1162 54777.7 28 + 185.0953 21983.6 11 + 185.132 102254.8 52 + 187.111 30927.5 15 + 187.1477 68943.9 35 + 189.1268 37417 19 + 189.1631 6114 3 + 192.0932 4681.6 2 + 195.1164 26113.5 13 + 197.132 31944.2 16 + 199.1113 18114.7 9 + 199.1475 53709.3 27 + 201.1269 26496.4 13 + 201.163 6710.1 3 + 203.1424 18889.9 9 + 205.159 9691.1 4 + 207.1162 22916.1 11 + 209.1314 20603 10 + 211.1476 17957.8 9 + 213.1267 17311.2 8 + 213.1633 16774.7 8 + 215.1423 19500.1 10 + 217.158 7900 4 + 221.1318 30727.6 15 + 223.1473 21321.1 10 + 225.1266 20724.4 10 + 225.1632 36824.6 18 + 227.1429 9374.8 4 + 227.1788 73556.1 37 + 229.158 8680.5 4 + 235.1473 25606.3 13 + 237.1631 62648.1 32 + 239.1427 12726.9 6 + 239.1784 16641.5 8 + 243.1733 19581.1 10 + 245.1893 489797 252 + 249.1627 24311.4 12 + 251.1785 14088.3 7 + 253.1589 17165.2 8 + 253.1951 22404.5 11 + 255.1742 10910.6 5 + 266.1656 8523.9 4 + 267.1738 25428.4 13 + 267.2106 6865.9 3 + 277.1944 88041.9 45 + 295.2048 237265.9 122 + 313.2152 1940626.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA221311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA221311C9CFPH.txt new file mode 100644 index 00000000000..dd91064a51a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221311C9CFPH.txt @@ -0,0 +1,260 @@ +ACCESSION: MSBNK-UFZ-WANA221311C9CFPH +RECORD_TITLE: Norgestrel; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Norgestrel +CH$NAME: (8R,9S,10R,13S,14S)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O2 +CH$EXACT_MASS: 312.208930136 +CH$SMILES: [H][C@@]12CCC(O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] +CH$IUPAC: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21?/m0/s1 +CH$LINK: PUBCHEM CID:16051930 +CH$LINK: INCHIKEY WWYNJERNGUHSAO-CULCCENASA-N +CH$LINK: CHEMSPIDER 10481953 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.688 min +MS$FOCUSED_ION: BASE_PEAK 313.2164 +MS$FOCUSED_ION: PRECURSOR_M/Z 313.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20372462 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-06rt-1931000000-ffda8c4795cbc25ac935 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0539 C5H7+ 1 67.0542 -4.3 + 69.0696 C5H9+ 1 69.0699 -4.61 + 79.054 C6H7+ 1 79.0542 -3.02 + 81.0332 C5H5O+ 1 81.0335 -3.65 + 81.0697 C6H9+ 1 81.0699 -2.72 + 83.0489 C5H7O+ 1 83.0491 -2.61 + 91.0541 C7H7+ 1 91.0542 -1.89 + 93.0697 C7H9+ 1 93.0699 -1.79 + 95.0853 C7H11+ 1 95.0855 -2.02 + 97.0646 C6H9O+ 1 97.0648 -1.92 + 105.0696 C8H9+ 1 105.0699 -2.39 + 107.0489 C7H7O+ 1 107.0491 -2.2 + 107.0853 C8H11+ 1 107.0855 -2.07 + 109.0645 C7H9O+ 1 109.0648 -2.24 + 109.1009 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88780.4 142 + 201.1271 44580 71 + 201.1636 15012.8 24 + 203.1426 28662 45 + 207.1168 27773.4 44 + 208.1245 7183.9 11 + 209.1321 34399.6 55 + 211.1117 19048.9 30 + 211.1479 23831.3 38 + 213.1269 24376.9 39 + 213.1634 24291.3 38 + 215.1426 15910.3 25 + 215.179 12735.6 20 + 217.1587 9313.8 14 + 221.1318 39943.1 63 + 223.1478 27963.1 44 + 225.127 23111 36 + 225.1633 62949.7 100 + 227.1426 12124.3 19 + 227.179 139629.7 223 + 229.1587 9667.5 15 + 235.1479 41774.1 66 + 237.1634 68965.6 110 + 239.1421 23908.9 38 + 239.1786 10076.7 16 + 241.1578 19709.9 31 + 243.1741 22097.4 35 + 245.1896 624129.9 999 + 248.156 17268 27 + 249.1632 24656.5 39 + 251.1787 20915.7 33 + 253.1581 13606.6 21 + 253.195 20213.7 32 + 266.1666 19507.5 31 + 267.1741 26232.3 41 + 269.1894 8308.2 13 + 277.1945 71413.4 114 + 295.2051 141810.7 226 + 313.2155 481428.6 770 +// diff --git a/UFZ/MSBNK-UFZ-WANA221313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA221313D9F1PH.txt new file mode 100644 index 00000000000..1ac3524f665 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221313D9F1PH.txt @@ -0,0 +1,268 @@ +ACCESSION: MSBNK-UFZ-WANA221313D9F1PH +RECORD_TITLE: Norgestrel; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Norgestrel +CH$NAME: (8R,9S,10R,13S,14S)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O2 +CH$EXACT_MASS: 312.208930136 +CH$SMILES: [H][C@@]12CCC(O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] +CH$IUPAC: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21?/m0/s1 +CH$LINK: PUBCHEM CID:16051930 +CH$LINK: INCHIKEY WWYNJERNGUHSAO-CULCCENASA-N +CH$LINK: CHEMSPIDER 10481953 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.688 min +MS$FOCUSED_ION: BASE_PEAK 313.2164 +MS$FOCUSED_ION: PRECURSOR_M/Z 313.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20372462 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a5a-1910000000-2abf368fda484af24f7f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0539 C5H7+ 1 67.0542 -4.52 + 69.0697 C5H9+ 1 69.0699 -3.17 + 79.054 C6H7+ 1 79.0542 -2.44 + 81.0333 C5H5O+ 1 81.0335 -2.7 + 81.0697 C6H9+ 1 81.0699 -2.34 + 83.0489 C5H7O+ 1 83.0491 -2.42 + 91.054 C7H7+ 1 91.0542 -2.06 + 93.0697 C7H9+ 1 93.0699 -1.71 + 95.0492 C6H7O+ 1 95.0491 0.56 + 95.0854 C7H11+ 1 95.0855 -1.78 + 97.0646 C6H9O+ 1 97.0648 -2.08 + 105.0697 C8H9+ 1 105.0699 -1.95 + 107.0489 C7H7O+ 1 107.0491 -1.85 + 107.0853 C8H11+ 1 107.0855 -1.93 + 109.0646 C7H9O+ 1 109.0648 -2.1 + 109.1009 C8H13+ 1 109.1012 -2.11 + 111.0801 C7H11O+ 1 111.0804 -2.88 + 116.0619 C9H8+ 1 116.0621 -1.66 + 117.0697 C9H9+ 1 117.0699 -1.84 + 119.0853 C9H11+ 1 119.0855 -2.12 + 121.0645 C8H9O+ 1 121.0648 -2.4 + 121.101 C9H13+ 1 121.1012 -1.71 + 123.0801 C8H11O+ 1 123.0804 -2.37 + 123.1166 C9H15+ 1 123.1168 -2.13 + 125.0959 C8H13O+ 1 125.0961 -1.85 + 128.0619 C10H8+ 1 128.0621 -1.06 + 129.0696 C10H9+ 1 129.0699 -2.23 + 130.0773 C10H10+ 1 130.0777 -3.15 + 131.0853 C10H11+ 1 131.0855 -1.84 + 133.0645 C9H9O+ 1 133.0648 -2.43 + 133.101 C10H13+ 1 133.1012 -1.69 + 135.0802 C9H11O+ 1 135.0804 -2.06 + 135.1166 C10H15+ 1 135.1168 -2.01 + 137.0959 C9H13O+ 1 137.0961 -1.48 + 137.1324 C10H17+ 1 137.1325 -0.54 + 141.0696 C11H9+ 1 141.0699 -1.65 + 142.0776 C11H10+ 1 142.0777 -0.46 + 143.0853 C11H11+ 1 143.0855 -1.84 + 144.0927 C11H12+ 1 144.0934 -4.37 + 145.1009 C11H13+ 1 145.1012 -1.92 + 147.0801 C10H11O+ 1 147.0804 -2.15 + 147.1166 C11H15+ 1 147.1168 -1.8 + 149.0958 C10H13O+ 1 149.0961 -1.72 + 149.1322 C11H17+ 1 149.1325 -1.57 + 151.1114 C10H15O+ 1 151.1117 -2.51 + 155.0853 C12H11+ 1 155.0855 -1.47 + 156.093 C12H12+ 1 156.0934 -2.25 + 157.1009 C12H13+ 1 157.1012 -1.46 + 159.0802 C11H11O+ 1 159.0804 -1.31 + 159.1165 C12H15+ 1 159.1168 -2.03 + 161.0958 C11H13O+ 1 161.0961 -1.78 + 161.132 C12H17+ 1 161.1325 -2.87 + 163.1114 C11H15O+ 1 163.1117 -2.14 + 167.0853 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7358.5 11 + 207.1166 24577.8 39 + 208.1247 9195.9 14 + 209.1321 28948.1 46 + 211.1109 8998.1 14 + 211.148 16687.5 27 + 213.127 13520.7 21 + 213.1637 12603.6 20 + 215.1799 8298.6 13 + 220.1246 6359.2 10 + 221.1323 25277.7 40 + 223.1478 21740.4 35 + 225.1271 17554.8 28 + 225.1634 42053.4 68 + 227.1434 8098.4 13 + 227.1791 114394.3 185 + 235.1479 21333.6 34 + 237.1634 41096.6 66 + 239.1424 10804 17 + 241.1585 7597.8 12 + 243.1746 10942 17 + 245.1896 285940.2 462 + 247.1472 6558.4 10 + 248.1555 12769.9 20 + 249.1641 13919.8 22 + 251.1787 8471.1 13 + 253.1951 7565.6 12 + 266.1658 8759.1 14 + 267.1741 13525.1 21 + 277.1945 22002.1 35 + 295.2056 38657.6 62 + 313.2156 48154.5 77 +// diff --git a/UFZ/MSBNK-UFZ-WANA2213155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2213155BE0PH.txt new file mode 100644 index 00000000000..39a2162e3e1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2213155BE0PH.txt @@ -0,0 +1,248 @@ +ACCESSION: MSBNK-UFZ-WANA2213155BE0PH +RECORD_TITLE: Norgestrel; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Norgestrel +CH$NAME: (8R,9S,10R,13S,14S)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O2 +CH$EXACT_MASS: 312.208930136 +CH$SMILES: [H][C@@]12CCC(O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] +CH$IUPAC: InChI=1S/C21H28O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,13,16-19,23H,3,5-12H2,1H3/t16-,17+,18+,19-,20-,21?/m0/s1 +CH$LINK: PUBCHEM CID:16051930 +CH$LINK: INCHIKEY WWYNJERNGUHSAO-CULCCENASA-N +CH$LINK: CHEMSPIDER 10481953 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.688 min +MS$FOCUSED_ION: BASE_PEAK 313.2164 +MS$FOCUSED_ION: PRECURSOR_M/Z 313.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20372462 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a59-2900000000-1d237dc77f5916dd1cfe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0539 C5H7+ 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131.0852 C10H11+ 1 131.0855 -2.3 + 133.0646 C9H9O+ 1 133.0648 -1.51 + 133.1009 C10H13+ 1 133.1012 -2.38 + 135.0801 C9H11O+ 1 135.0804 -2.51 + 135.1166 C10H15+ 1 135.1168 -2.01 + 137.0956 C9H13O+ 1 137.0961 -3.37 + 137.1323 C10H17+ 1 137.1325 -1.65 + 141.0695 C11H9+ 1 141.0699 -2.62 + 142.0773 C11H10+ 1 142.0777 -2.5 + 143.0852 C11H11+ 1 143.0855 -2.27 + 144.0926 C11H12+ 1 144.0934 -4.9 + 145.1008 C11H13+ 1 145.1012 -2.34 + 147.08 C10H11O+ 1 147.0804 -2.78 + 147.1165 C11H15+ 1 147.1168 -2.42 + 149.0958 C10H13O+ 1 149.0961 -2.13 + 149.132 C11H17+ 1 149.1325 -3.11 + 151.1114 C10H15O+ 1 151.1117 -2.11 + 155.0852 C12H11+ 1 155.0855 -2.35 + 156.0927 C12H12+ 1 156.0934 -4.3 + 157.0644 C11H9O+ 1 157.0648 -2.18 + 157.1008 C12H13+ 1 157.1012 -2.14 + 159.0801 C11H11O+ 1 159.0804 -2.46 + 159.1165 C12H15+ 1 159.1168 -2.13 + 161.0958 C11H13O+ 1 161.0961 -2.06 + 161.1322 C12H17+ 1 161.1325 -1.92 + 163.1114 C11H15O+ 1 163.1117 -1.86 + 163.1476 C12H19+ 1 163.1481 -3.22 + 165.0696 C13H9+ 1 165.0699 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208.1247 3.16 + 209.1321 C16H17+ 1 209.1325 -2.03 + 211.1115 C15H15O+ 1 211.1117 -1.37 + 211.1473 C16H19+ 1 211.1481 -3.86 + 215.143 C15H19O+ 1 215.143 -0.23 + 219.1176 C17H15+ 1 219.1168 3.59 + 220.1245 C17H16+ 1 220.1247 -0.85 + 221.132 C17H17+ 1 221.1325 -2.29 + 223.1475 C17H19+ 1 223.1481 -2.73 + 225.1269 C16H17O+ 1 225.1274 -1.97 + 225.1635 C17H21+ 1 225.1638 -1.4 + 227.1789 C17H23+ 1 227.1794 -2.31 + 235.1479 C18H19+ 1 235.1481 -1.01 + 237.1635 C18H21+ 1 237.1638 -1.31 + 241.1585 C17H21O+ 1 241.1587 -0.77 + 245.1896 C17H25O+ 1 245.19 -1.53 + 248.1549 C19H20+ 1 248.156 -4.18 + 313.2159 C21H29O2+ 1 313.2162 -0.97 +PK$NUM_PEAK: 103 +PK$PEAK: m/z int. rel.int. + 67.0539 51591.7 126 + 69.0696 15690 38 + 79.054 80660.1 197 + 81.0333 9676.8 23 + 81.0697 90391 220 + 83.0489 145545 355 + 91.054 133434.6 326 + 93.0697 116676.3 285 + 95.049 11705.1 28 + 95.0853 78239.4 191 + 97.0646 16578.2 40 + 103.054 6490.8 15 + 105.0697 129367.3 316 + 107.0489 74935.8 183 + 107.0853 73707.8 180 + 109.0645 408704.2 999 + 109.1009 37399.5 91 + 111.0802 3623.1 8 + 115.054 9301.9 22 + 116.062 9639.3 23 + 117.0696 91315.8 223 + 119.0853 113569.9 277 + 121.0644 17737.1 43 + 121.1009 40196 98 + 123.0801 57114.7 139 + 123.1166 42855.3 104 + 125.0958 10516.3 25 + 128.0617 10395.2 25 + 129.0695 68693.3 167 + 130.0774 11664.4 28 + 131.0852 125348.8 306 + 133.0646 19747.7 48 + 133.1009 102735.6 251 + 135.0801 103043.2 251 + 135.1166 41740.5 102 + 137.0956 10346 25 + 137.1323 7627.3 18 + 141.0695 16621.4 40 + 142.0773 19719.9 48 + 143.0852 81803.2 199 + 144.0926 12280.4 30 + 145.1008 116708.4 285 + 147.08 23901.4 58 + 147.1165 31083.4 75 + 149.0958 60861.6 148 + 149.132 14146.7 34 + 151.1114 5252.2 12 + 155.0852 32282.3 78 + 156.0927 10767.1 26 + 157.0644 4220.7 10 + 157.1008 81892.2 200 + 159.0801 17703.3 43 + 159.1165 60533.3 147 + 161.0958 47307.7 115 + 161.1322 14096 34 + 163.1114 31758.7 77 + 163.1476 4226.4 10 + 165.0696 4441.5 10 + 167.0852 17146.9 41 + 168.0932 6183.3 15 + 169.1008 36227.3 88 + 170.1086 8265 20 + 171.1165 51779.5 126 + 173.0955 8235.3 20 + 173.1321 24059.7 58 + 175.1114 23257.8 56 + 175.1477 26625.6 65 + 179.0856 6294.4 15 + 181.1009 19363.4 47 + 183.1164 32785.7 80 + 185.0958 7367.6 18 + 185.1321 55276 135 + 187.1113 7221.5 17 + 187.1478 23288.5 56 + 188.119 6810.3 16 + 189.127 14310.8 34 + 193.1007 10114.5 24 + 195.1165 15520.9 37 + 197.1323 16686.1 40 + 199.1111 4765.9 11 + 199.1478 17930.6 43 + 201.127 11661 28 + 201.1632 5616.2 13 + 203.1427 5301.2 12 + 207.1163 9455 23 + 208.1253 3353.2 8 + 209.1321 11104.5 27 + 211.1115 3838.2 9 + 211.1473 5358 13 + 215.143 4432.5 10 + 219.1176 3425.5 8 + 220.1245 4523.3 11 + 221.132 7281.9 17 + 223.1475 4651.4 11 + 225.1269 4490.8 10 + 225.1635 8031.8 19 + 227.1789 25805.7 63 + 235.1479 3563 8 + 237.1635 8876 21 + 241.1585 2666.8 6 + 245.1896 46100.5 112 + 248.1549 4382 10 + 313.2159 2908.9 7 +// diff --git a/UFZ/MSBNK-UFZ-WANA221411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA221411C9CFPH.txt new file mode 100644 index 00000000000..73cf592d380 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221411C9CFPH.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-UFZ-WANA221411C9CFPH +RECORD_TITLE: Pentoxifylline; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pentoxifylline +CH$NAME: 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H18N4O3 +CH$EXACT_MASS: 278.137890436 +CH$SMILES: CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C +CH$IUPAC: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 +CH$LINK: CAS 6493-05-6 +CH$LINK: CHEBI 7986 +CH$LINK: KEGG D00501 +CH$LINK: PUBCHEM CID:4740 +CH$LINK: INCHIKEY BYPFEZZEUUWMEJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4578 +CH$LINK: COMPTOX DTXSID7023437 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.936 min +MS$FOCUSED_ION: BASE_PEAK 279.1461 +MS$FOCUSED_ION: PRECURSOR_M/Z 279.1452 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16108363 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001j-4910000000-2308c925d3ffa158a7fd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0699 C6H9+ 1 81.0699 0.86 + 83.0603 C4H7N2+ 1 83.0604 -0.53 + 99.0805 C6H11O+ 1 99.0804 0.25 + 110.0713 C5H8N3+ 1 110.0713 0.35 + 112.0869 C5H10N3+ 1 112.0869 0.13 + 138.0662 C6H8N3O+ 1 138.0662 0.35 + 156.0768 C6H10N3O2+ 1 156.0768 0.38 + 181.0721 C7H9N4O2+ 1 181.072 0.27 + 193.072 C8H9N4O2+ 1 193.072 -0.25 + 221.1037 C10H13N4O2+ 2 221.1033 1.86 + 279.1453 C13H19N4O3+ 1 279.1452 0.39 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 81.0699 11814.3 5 + 83.0603 26583.4 13 + 99.0805 1269877.9 644 + 110.0713 104768.7 53 + 112.0869 60256.1 30 + 138.0662 491559.9 249 + 156.0768 72141.1 36 + 181.0721 1969426.8 999 + 193.072 19027.8 9 + 221.1037 25288.7 12 + 279.1453 460871.9 233 +// diff --git a/UFZ/MSBNK-UFZ-WANA221413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA221413D9F1PH.txt new file mode 100644 index 00000000000..6418b9075d1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221413D9F1PH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA221413D9F1PH +RECORD_TITLE: Pentoxifylline; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pentoxifylline +CH$NAME: 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H18N4O3 +CH$EXACT_MASS: 278.137890436 +CH$SMILES: CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C +CH$IUPAC: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 +CH$LINK: CAS 6493-05-6 +CH$LINK: CHEBI 7986 +CH$LINK: KEGG D00501 +CH$LINK: PUBCHEM CID:4740 +CH$LINK: INCHIKEY BYPFEZZEUUWMEJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4578 +CH$LINK: COMPTOX DTXSID7023437 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.936 min +MS$FOCUSED_ION: BASE_PEAK 279.1461 +MS$FOCUSED_ION: PRECURSOR_M/Z 279.1452 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16108363 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001j-3900000000-c7677b8742535c18bac4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0698 C6H9+ 1 81.0699 -0.55 + 83.0604 C4H7N2+ 1 83.0604 -0.07 + 99.0805 C6H11O+ 1 99.0804 0.41 + 110.0713 C5H8N3+ 1 110.0713 0.49 + 112.087 C5H10N3+ 1 112.0869 0.61 + 137.0822 C6H9N4+ 1 137.0822 0.21 + 138.0662 C6H8N3O+ 1 138.0662 0.35 + 156.0768 C6H10N3O2+ 1 156.0768 0.28 + 163.0616 C7H7N4O+ 1 163.0614 1.21 + 181.0721 C7H9N4O2+ 1 181.072 0.36 + 193.0722 C8H9N4O2+ 1 193.072 0.77 + 221.1034 C10H13N4O2+ 1 221.1033 0.27 + 279.1453 C13H19N4O3+ 1 279.1452 0.6 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 81.0698 13432.1 12 + 83.0604 43753.6 39 + 99.0805 612482.4 547 + 110.0713 104723.7 93 + 112.087 35689.3 31 + 137.0822 13710.8 12 + 138.0662 398409.2 356 + 156.0768 43327.7 38 + 163.0616 13674.7 12 + 181.0721 1116786.2 999 + 193.0722 26035.1 23 + 221.1034 11050.9 9 + 279.1453 34965.4 31 +// diff --git a/UFZ/MSBNK-UFZ-WANA2214155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2214155BE0PH.txt new file mode 100644 index 00000000000..dd032f6c5ca --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2214155BE0PH.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-UFZ-WANA2214155BE0PH +RECORD_TITLE: Pentoxifylline; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pentoxifylline +CH$NAME: 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H18N4O3 +CH$EXACT_MASS: 278.137890436 +CH$SMILES: CN1C=NC2=C1C(=O)N(CCCCC(C)=O)C(=O)N2C +CH$IUPAC: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 +CH$LINK: CAS 6493-05-6 +CH$LINK: CHEBI 7986 +CH$LINK: KEGG D00501 +CH$LINK: PUBCHEM CID:4740 +CH$LINK: INCHIKEY BYPFEZZEUUWMEJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4578 +CH$LINK: COMPTOX DTXSID7023437 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.936 min +MS$FOCUSED_ION: BASE_PEAK 279.1461 +MS$FOCUSED_ION: PRECURSOR_M/Z 279.1452 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16108363 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-2900000000-9977020a98551e2bf0d1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.07 C6H9+ 1 81.0699 1.43 + 83.0605 C4H7N2+ 1 83.0604 1.22 + 99.0806 C6H11O+ 1 99.0804 1.64 + 110.0715 C5H8N3+ 1 110.0713 1.66 + 112.0871 C5H10N3+ 1 112.0869 1.77 + 137.0824 C6H9N4+ 1 137.0822 1.77 + 138.0664 C6H8N3O+ 1 138.0662 1.57 + 156.0771 C6H10N3O2+ 1 156.0768 1.94 + 163.0617 C7H7N4O+ 1 163.0614 1.49 + 181.0722 C7H9N4O2+ 1 181.072 1.37 + 193.0722 C8H9N4O2+ 1 193.072 1.09 + 279.1444 C13H19N4O3+ 1 279.1452 -2.89 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 81.07 6892.6 15 + 83.0605 28413.2 64 + 99.0806 182301.1 414 + 110.0715 66977.4 152 + 112.0871 10155.6 23 + 137.0824 22175.8 50 + 138.0664 217576 494 + 156.0771 9596.3 21 + 163.0617 23572.2 53 + 181.0722 439603.7 999 + 193.0722 14452.6 32 + 279.1444 1123.6 2 +// diff --git a/UFZ/MSBNK-UFZ-WANA221511C9CFPM.txt b/UFZ/MSBNK-UFZ-WANA221511C9CFPM.txt new file mode 100644 index 00000000000..4caa47f3a88 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221511C9CFPM.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA221511C9CFPM +RECORD_TITLE: Anastrozole; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Anastrozole +CH$NAME: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H19N5 +CH$EXACT_MASS: 293.164045608 +CH$SMILES: CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N +CH$IUPAC: InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3 +CH$LINK: CAS 120511-73-1 +CH$LINK: CHEBI 2704 +CH$LINK: KEGG C08159 +CH$LINK: PUBCHEM CID:2187 +CH$LINK: INCHIKEY YBBLVLTVTVSKRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2102 +CH$LINK: COMPTOX DTXSID9022607 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.794 min +MS$FOCUSED_ION: BASE_PEAK 293.1065 +MS$FOCUSED_ION: PRECURSOR_M/Z 293.1635 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 58793668 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-9000000000-0ced7cd21f2911095c19 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -4.95 + 67.054 C5H7+ 1 67.0542 -2.99 + 69.0697 C5H9+ 1 69.0699 -2.91 + 70.0774 C5H10+ 1 70.0777 -4.67 + 82.0525 C4H6N2+ 1 82.0525 -0.99 + 137.1074 C8H13N2+ 1 137.1073 0.34 + 161.0954 C9H11N3+ 1 161.0947 3.9 + 166.1093 C7H12N5+ 1 166.1087 3.56 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 57.0696 1446107.5 282 + 67.054 105247.3 20 + 69.0697 5108154 999 + 70.0774 50173.4 9 + 82.0525 412391.8 80 + 137.1074 242325.8 47 + 161.0954 91229 17 + 166.1093 266964.1 52 +// diff --git a/UFZ/MSBNK-UFZ-WANA221513D9F1PM.txt b/UFZ/MSBNK-UFZ-WANA221513D9F1PM.txt new file mode 100644 index 00000000000..638c3785027 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221513D9F1PM.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA221513D9F1PM +RECORD_TITLE: Anastrozole; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Anastrozole +CH$NAME: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H19N5 +CH$EXACT_MASS: 293.164045608 +CH$SMILES: CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N +CH$IUPAC: InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3 +CH$LINK: CAS 120511-73-1 +CH$LINK: CHEBI 2704 +CH$LINK: KEGG C08159 +CH$LINK: PUBCHEM CID:2187 +CH$LINK: INCHIKEY YBBLVLTVTVSKRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2102 +CH$LINK: COMPTOX DTXSID9022607 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.794 min +MS$FOCUSED_ION: BASE_PEAK 293.1065 +MS$FOCUSED_ION: PRECURSOR_M/Z 293.1635 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 58793668 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-9000000000-09039310fe0629a0c32e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -3.79 + 69.0696 C5H9+ 1 69.0699 -3.35 + 70.0775 C5H10+ 1 70.0777 -3.58 + 82.0524 C4H6N2+ 1 82.0525 -1.83 + 137.1074 C8H13N2+ 1 137.1073 0.34 + 161.0953 C9H11N3+ 1 161.0947 3.14 + 166.1091 C7H12N5+ 1 166.1087 2.09 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 67.054 156586.5 18 + 69.0696 8299154.5 999 + 70.0775 343839.4 41 + 82.0524 377642.7 45 + 137.1074 168043.7 20 + 161.0953 138623.5 16 + 166.1091 48850.2 5 +// diff --git a/UFZ/MSBNK-UFZ-WANA2215155BE0PM.txt b/UFZ/MSBNK-UFZ-WANA2215155BE0PM.txt new file mode 100644 index 00000000000..0b0953d9475 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2215155BE0PM.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA2215155BE0PM +RECORD_TITLE: Anastrozole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Anastrozole +CH$NAME: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H19N5 +CH$EXACT_MASS: 293.164045608 +CH$SMILES: CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N +CH$IUPAC: InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3 +CH$LINK: CAS 120511-73-1 +CH$LINK: CHEBI 2704 +CH$LINK: KEGG C08159 +CH$LINK: PUBCHEM CID:2187 +CH$LINK: INCHIKEY YBBLVLTVTVSKRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2102 +CH$LINK: COMPTOX DTXSID9022607 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.794 min +MS$FOCUSED_ION: BASE_PEAK 293.1065 +MS$FOCUSED_ION: PRECURSOR_M/Z 293.1635 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 58793668 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-9000000000-8e650825a5d219cd4925 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -4.95 + 67.054 C5H7+ 1 67.0542 -3.68 + 69.0697 C5H9+ 1 69.0699 -2.8 + 70.0775 C5H10+ 1 70.0777 -2.93 + 81.0447 C4H5N2+ 1 81.0447 -0.27 + 82.0525 C4H6N2+ 1 82.0525 -1.09 + 137.1076 C8H13N2+ 1 137.1073 1.79 + 161.0953 C9H11N3+ 1 161.0947 3.71 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 57.0696 2819768.5 393 + 67.054 146448.3 20 + 69.0697 7165418.5 999 + 70.0775 814209.9 113 + 81.0447 43162.7 6 + 82.0525 306947.8 42 + 137.1076 56119.9 7 + 161.0953 76677.6 10 +// diff --git a/UFZ/MSBNK-UFZ-WANA2215213166PH.txt b/UFZ/MSBNK-UFZ-WANA2215213166PH.txt new file mode 100644 index 00000000000..ebfd290adf4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2215213166PH.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-UFZ-WANA2215213166PH +RECORD_TITLE: Anastrozole; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Anastrozole +CH$NAME: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H19N5 +CH$EXACT_MASS: 293.164045608 +CH$SMILES: CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N +CH$IUPAC: InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3 +CH$LINK: CAS 120511-73-1 +CH$LINK: CHEBI 2704 +CH$LINK: KEGG C08159 +CH$LINK: PUBCHEM CID:2187 +CH$LINK: INCHIKEY YBBLVLTVTVSKRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2102 +CH$LINK: COMPTOX DTXSID9022607 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.081 min +MS$FOCUSED_ION: BASE_PEAK 294.1724 +MS$FOCUSED_ION: PRECURSOR_M/Z 294.1713 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37115860 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0290000000-357e31cd87447699b5a2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 -0.74 + 115.0543 C9H7+ 1 115.0542 0.79 + 116.0622 C9H8+ 1 116.0621 1.25 + 129.0699 C10H9+ 1 129.0699 0.39 + 130.0649 C9H8N+ 1 130.0651 -1.35 + 130.0778 C10H10+ 1 130.0777 0.5 + 131.0855 C10H11+ 1 131.0855 -0.08 + 142.0651 C10H8N+ 1 142.0651 0.02 + 143.0731 C10H9N+ 1 143.073 0.76 + 143.0855 C11H11+ 1 143.0855 0.1 + 156.0808 C11H10N+ 1 156.0808 0.13 + 156.0931 C12H12+ 1 156.0934 -1.75 + 157.0887 C11H11N+ 1 157.0886 0.41 + 158.0966 C11H12N+ 1 158.0964 1.08 + 158.1093 C12H14+ 1 158.109 1.74 + 168.081 C12H10N+ 1 168.0808 1.04 + 170.0964 C12H12N+ 1 170.0964 0.05 + 171.1171 C13H15+ 1 171.1168 1.55 + 182.0966 C13H12N+ 1 182.0964 1.06 + 183.1045 C13H13N+ 1 183.1043 1.4 + 195.0918 C13H11N2+ 1 195.0917 0.83 + 198.1279 C14H16N+ 1 198.1277 0.75 + 209.1074 C14H13N2+ 1 209.1073 0.43 + 210.1153 C14H14N2+ 1 210.1151 0.66 + 225.1387 C15H17N2+ 1 225.1386 0.51 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 91.0542 49499.2 3 + 115.0543 95928.3 7 + 116.0622 22618.7 1 + 129.0699 191217.1 14 + 130.0649 44539 3 + 130.0778 777387.3 57 + 131.0855 325078.2 24 + 142.0651 665058.4 49 + 143.0731 40559.9 3 + 143.0855 92247.6 6 + 156.0808 169342.2 12 + 156.0931 61688.4 4 + 157.0887 869916.1 64 + 158.0966 126190.5 9 + 158.1093 24876.2 1 + 168.081 202173.8 15 + 170.0964 119395 8 + 171.1171 134973.4 10 + 182.0966 26575 1 + 183.1045 190766.2 14 + 195.0918 442844 33 + 198.1279 519104.8 38 + 209.1074 604138.6 45 + 210.1153 3032093.2 226 + 225.1387 13402872 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2215237762PH.txt b/UFZ/MSBNK-UFZ-WANA2215237762PH.txt new file mode 100644 index 00000000000..05f767961de --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2215237762PH.txt @@ -0,0 +1,150 @@ +ACCESSION: MSBNK-UFZ-WANA2215237762PH +RECORD_TITLE: Anastrozole; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Anastrozole +CH$NAME: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H19N5 +CH$EXACT_MASS: 293.164045608 +CH$SMILES: CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N +CH$IUPAC: InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3 +CH$LINK: CAS 120511-73-1 +CH$LINK: CHEBI 2704 +CH$LINK: KEGG C08159 +CH$LINK: PUBCHEM CID:2187 +CH$LINK: INCHIKEY YBBLVLTVTVSKRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2102 +CH$LINK: COMPTOX DTXSID9022607 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.081 min +MS$FOCUSED_ION: BASE_PEAK 294.1724 +MS$FOCUSED_ION: PRECURSOR_M/Z 294.1713 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37115860 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01t9-0980000000-0503d965adbb0c875615 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -2.6 + 68.0494 C4H6N+ 1 68.0495 -1.55 + 91.0543 C7H7+ 1 91.0542 0.77 + 103.0545 C8H7+ 1 103.0542 2.44 + 105.0696 C8H9+ 1 105.0699 -2.62 + 115.0543 C9H7+ 1 115.0542 0.66 + 116.0494 C8H6N+ 1 116.0495 -0.5 + 116.0622 C9H8+ 1 116.0621 1.38 + 117.0574 C8H7N+ 1 117.0573 1.13 + 117.0699 C9H9+ 1 117.0699 0.52 + 118.0655 C8H8N+ 1 118.0651 3.51 + 128.0621 C10H8+ 1 128.0621 0.75 + 129.07 C10H9+ 1 129.0699 1.1 + 130.0651 C9H8N+ 1 130.0651 0.06 + 130.0778 C10H10+ 1 130.0777 0.97 + 131.0856 C10H11+ 1 131.0855 0.74 + 140.0502 C10H6N+ 1 140.0495 4.94 + 141.0574 C10H7N+ 1 141.0573 0.57 + 141.07 C11H9+ 1 141.0699 1.2 + 142.0653 C10H8N+ 1 142.0651 0.88 + 143.073 C10H9N+ 1 143.073 0.12 + 143.0856 C11H11+ 1 143.0855 0.63 + 144.0811 C10H10N+ 1 144.0808 2.23 + 144.0934 C11H12+ 1 144.0934 0.31 + 145.1012 C11H13+ 1 145.1012 -0.01 + 153.0574 C11H7N+ 1 153.0573 0.66 + 154.0653 C11H8N+ 1 154.0651 0.94 + 155.0609 C10H7N2+ 1 155.0604 3.7 + 155.0732 C11H9N+ 1 155.073 1.71 + 155.0853 C12H11+ 1 155.0855 -1.75 + 156.0809 C11H10N+ 1 156.0808 1.11 + 156.0936 C12H12+ 1 156.0934 1.38 + 157.0887 C11H11N+ 1 157.0886 0.9 + 158.0965 C11H12N+ 1 158.0964 0.6 + 158.1089 C12H14+ 1 158.109 -0.48 + 165.0703 C13H9+ 1 165.0699 2.32 + 167.073 C12H9N+ 1 167.073 0.13 + 168.0809 C12H10N+ 1 168.0808 0.95 + 169.0764 C11H9N2+ 1 169.076 2.41 + 169.0887 C12H11N+ 1 169.0886 0.67 + 170.0966 C12H12N+ 1 170.0964 1.03 + 171.1047 C12H13N+ 1 171.1043 2.55 + 171.1169 C13H15+ 1 171.1168 0.48 + 182.084 C12H10N2+ 1 182.0838 0.74 + 182.0967 C13H12N+ 1 182.0964 1.32 + 183.1045 C13H13N+ 1 183.1043 1.15 + 184.1126 C13H14N+ 1 184.1121 2.72 + 195.0919 C13H11N2+ 1 195.0917 1.07 + 198.1279 C14H16N+ 1 198.1277 0.67 + 209.1076 C14H13N2+ 1 209.1073 1.16 + 210.1154 C14H14N2+ 1 210.1151 1.02 + 225.1388 C15H17N2+ 1 225.1386 0.78 +PK$NUM_PEAK: 52 +PK$PEAK: m/z int. rel.int. + 57.0697 5795.3 2 + 68.0494 16573.4 6 + 91.0543 64198.2 24 + 103.0545 19039.7 7 + 105.0696 6367 2 + 115.0543 140240.2 54 + 116.0494 7073.4 2 + 116.0622 35352.8 13 + 117.0574 14827.6 5 + 117.0699 23192.7 9 + 118.0655 5590.8 2 + 128.0621 25637.7 9 + 129.07 257526.6 100 + 130.0651 35311.8 13 + 130.0778 523796.8 203 + 131.0856 193646.8 75 + 140.0502 4828.7 1 + 141.0574 7171.9 2 + 141.07 46773.4 18 + 142.0653 810826.8 315 + 143.073 53778.4 20 + 143.0856 80910.8 31 + 144.0811 10497.7 4 + 144.0934 8085.7 3 + 145.1012 5793.1 2 + 153.0574 5051 1 + 154.0653 28226.1 10 + 155.0609 7053.1 2 + 155.0732 46820 18 + 155.0853 9393 3 + 156.0809 134854.7 52 + 156.0936 51594 20 + 157.0887 468430.5 182 + 158.0965 77130.4 30 + 158.1089 7635.3 2 + 165.0703 9389.5 3 + 167.073 10362.6 4 + 168.0809 295074.7 114 + 169.0764 19393.7 7 + 169.0887 15144.3 5 + 170.0966 105138.6 40 + 171.1047 5698.8 2 + 171.1169 66911.3 26 + 182.084 10048.3 3 + 182.0967 57705.2 22 + 183.1045 162421.2 63 + 184.1126 8340.5 3 + 195.0919 510774.1 198 + 198.1279 192304.4 74 + 209.1076 514348.8 200 + 210.1154 1536762.9 597 + 225.1388 2568331.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA221525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA221525AF82PH.txt new file mode 100644 index 00000000000..5a05c39ef3a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221525AF82PH.txt @@ -0,0 +1,150 @@ +ACCESSION: MSBNK-UFZ-WANA221525AF82PH +RECORD_TITLE: Anastrozole; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Anastrozole +CH$NAME: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H19N5 +CH$EXACT_MASS: 293.164045608 +CH$SMILES: CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N +CH$IUPAC: InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3 +CH$LINK: CAS 120511-73-1 +CH$LINK: CHEBI 2704 +CH$LINK: KEGG C08159 +CH$LINK: PUBCHEM CID:2187 +CH$LINK: INCHIKEY YBBLVLTVTVSKRW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2102 +CH$LINK: COMPTOX DTXSID9022607 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.081 min +MS$FOCUSED_ION: BASE_PEAK 294.1724 +MS$FOCUSED_ION: PRECURSOR_M/Z 294.1713 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37115860 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-07dp-0930000000-9ffd51ee4be0a4877a58 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -3.87 + 68.0494 C4H6N+ 1 68.0495 -0.99 + 91.0543 C7H7+ 1 91.0542 0.77 + 103.0543 C8H7+ 1 103.0542 0.96 + 105.0699 C8H9+ 1 105.0699 0.57 + 115.0543 C9H7+ 1 115.0542 0.59 + 116.0496 C8H6N+ 1 116.0495 1.47 + 116.0622 C9H8+ 1 116.0621 0.99 + 117.0574 C8H7N+ 1 117.0573 0.93 + 117.07 C9H9+ 1 117.0699 0.85 + 118.0648 C8H8N+ 1 118.0651 -2.37 + 128.0622 C10H8+ 1 128.0621 0.99 + 129.07 C10H9+ 1 129.0699 0.98 + 130.0653 C9H8N+ 1 130.0651 1.11 + 130.0778 C10H10+ 1 130.0777 0.86 + 131.0856 C10H11+ 1 131.0855 0.27 + 140.0497 C10H6N+ 1 140.0495 1.89 + 141.0575 C10H7N+ 1 141.0573 1.11 + 141.07 C11H9+ 1 141.0699 1.09 + 142.0652 C10H8N+ 1 142.0651 0.77 + 143.0726 C10H9N+ 1 143.073 -2.12 + 143.0856 C11H11+ 1 143.0855 0.31 + 144.0806 C10H10N+ 1 144.0808 -1.26 + 144.0933 C11H12+ 1 144.0934 -0.12 + 145.1013 C11H13+ 1 145.1012 1.04 + 153.0575 C11H7N+ 1 153.0573 1.15 + 154.0653 C11H8N+ 1 154.0651 1.44 + 155.0605 C10H7N2+ 1 155.0604 0.94 + 155.073 C11H9N+ 1 155.073 0.63 + 155.0856 C12H11+ 1 155.0855 0.22 + 156.0809 C11H10N+ 1 156.0808 0.91 + 156.0935 C12H12+ 1 156.0934 0.7 + 157.0887 C11H11N+ 1 157.0886 0.7 + 158.0964 C11H12N+ 1 158.0964 -0.27 + 158.109 C12H14+ 1 158.109 -0.1 + 165.0699 C13H9+ 1 165.0699 0.19 + 167.0732 C12H9N+ 1 167.073 1.68 + 168.0809 C12H10N+ 1 168.0808 0.86 + 169.0762 C11H9N2+ 1 169.076 1.05 + 169.0879 C12H11N+ 1 169.0886 -4.38 + 170.0966 C12H12N+ 1 170.0964 0.94 + 171.1044 C12H13N+ 1 171.1043 0.59 + 171.1171 C13H15+ 1 171.1168 1.82 + 182.0841 C12H10N2+ 1 182.0838 1.42 + 182.0966 C13H12N+ 1 182.0964 0.73 + 183.1044 C13H13N+ 1 183.1043 0.9 + 184.1123 C13H14N+ 1 184.1121 1.15 + 195.0919 C13H11N2+ 1 195.0917 0.91 + 198.1279 C14H16N+ 1 198.1277 0.67 + 209.1075 C14H13N2+ 1 209.1073 0.95 + 210.1154 C14H14N2+ 1 210.1151 1.09 + 225.1388 C15H17N2+ 1 225.1386 0.78 +PK$NUM_PEAK: 52 +PK$PEAK: m/z int. rel.int. + 57.0697 5508.9 9 + 68.0494 6818.8 11 + 91.0543 46307.5 76 + 103.0543 13125.7 21 + 105.0699 4328.1 7 + 115.0543 186564.2 308 + 116.0496 12310.7 20 + 116.0622 27969.5 46 + 117.0574 8999.3 14 + 117.07 13897.5 22 + 118.0648 3262.7 5 + 128.0622 28318.6 46 + 129.07 191291.4 315 + 130.0653 22781.7 37 + 130.0778 221390.2 365 + 131.0856 84915.4 140 + 140.0497 11397.9 18 + 141.0575 12243.8 20 + 141.07 68169.4 112 + 142.0652 604973.1 999 + 143.0726 33408.2 55 + 143.0856 49112.7 81 + 144.0806 6160.6 10 + 144.0933 2860.1 4 + 145.1013 2740.7 4 + 153.0575 14367 23 + 154.0653 36359.1 60 + 155.0605 7861.6 12 + 155.073 38462 63 + 155.0856 8666.2 14 + 156.0809 71807.9 118 + 156.0935 31050 51 + 157.0887 171042 282 + 158.0964 27273.2 45 + 158.109 2921.1 4 + 165.0699 5800.3 9 + 167.0732 24464.9 40 + 168.0809 292441.9 482 + 169.0762 15715.1 25 + 169.0879 8284 13 + 170.0966 47389.7 78 + 171.1044 2893.7 4 + 171.1171 19235.1 31 + 182.0841 2727.8 4 + 182.0966 44301.1 73 + 183.1044 75059.8 123 + 184.1123 6004.5 9 + 195.0919 332946.6 549 + 198.1279 53410.3 88 + 209.1075 307156.4 507 + 210.1154 452425.1 747 + 225.1388 372686.2 615 +// diff --git a/UFZ/MSBNK-UFZ-WANA221603B085PH.txt b/UFZ/MSBNK-UFZ-WANA221603B085PH.txt new file mode 100644 index 00000000000..be60ec8aa3f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221603B085PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA221603B085PH +RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Exemestane +CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H24O2 +CH$EXACT_MASS: 296.177630008 +CH$SMILES: [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 +CH$LINK: CAS 107868-30-4 +CH$LINK: CHEBI 4953 +CH$LINK: KEGG D00963 +CH$LINK: PUBCHEM CID:60198 +CH$LINK: INCHIKEY BFYIZQONLCFLEV-DAELLWKTSA-N +CH$LINK: CHEMSPIDER 54278 +CH$LINK: COMPTOX DTXSID5023037 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.167 min +MS$FOCUSED_ION: BASE_PEAK 297.1852 +MS$FOCUSED_ION: PRECURSOR_M/Z 297.1849 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5888515 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-053r-0390000000-ee685fd0459f9807ba9b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0646 C7H9O+ 1 109.0648 -1.81 + 145.1018 C11H13+ 1 145.1012 4.3 + 231.1747 C16H23O+ 1 231.1743 1.58 + 257.1892 C18H25O+ 1 257.19 -2.91 + 263.1785 C20H23+ 1 263.1794 -3.64 + 281.191 C20H25O+ 1 281.19 3.64 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 109.0646 1600.7 475 + 145.1018 1204.7 358 + 231.1747 2074.2 616 + 257.1892 1178.7 350 + 263.1785 1532.3 455 + 281.191 3361.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA221605070APH.txt b/UFZ/MSBNK-UFZ-WANA221605070APH.txt new file mode 100644 index 00000000000..bb8c7215d51 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221605070APH.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-UFZ-WANA221605070APH +RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Exemestane +CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H24O2 +CH$EXACT_MASS: 296.177630008 +CH$SMILES: [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 +CH$LINK: CAS 107868-30-4 +CH$LINK: CHEBI 4953 +CH$LINK: KEGG D00963 +CH$LINK: PUBCHEM CID:60198 +CH$LINK: INCHIKEY BFYIZQONLCFLEV-DAELLWKTSA-N +CH$LINK: CHEMSPIDER 54278 +CH$LINK: COMPTOX DTXSID5023037 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.167 min +MS$FOCUSED_ION: BASE_PEAK 297.1852 +MS$FOCUSED_ION: PRECURSOR_M/Z 297.1849 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5888515 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0950000000-2427528748c95c580f72 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0697 C8H9+ 1 105.0699 -1.24 + 109.065 C7H9O+ 1 109.0648 1.76 + 119.0858 C9H11+ 1 119.0855 2 + 121.0647 C8H9O+ 1 121.0648 -0.97 + 131.086 C10H11+ 1 131.0855 3.28 + 133.1013 C10H13+ 1 133.1012 1.17 + 135.0804 C9H11O+ 1 135.0804 -0.15 + 145.1015 C11H13+ 1 145.1012 2.3 + 149.0967 C10H13O+ 1 149.0961 4.29 + 157.1014 C12H13+ 1 157.1012 1.43 + 159.1168 C12H15+ 1 159.1168 -0.31 + 161.0957 C11H13O+ 1 161.0961 -2.24 + 163.1115 C11H15O+ 1 163.1117 -1.37 + 169.1012 C13H13+ 1 169.1012 0.29 + 171.117 C13H15+ 1 171.1168 1.3 + 173.1322 C13H17+ 1 173.1325 -1.79 + 183.1166 C14H15+ 1 183.1168 -1.3 + 185.1325 C14H17+ 1 185.1325 0.14 + 189.1283 C13H17O+ 1 189.1274 4.57 + 199.1488 C15H19+ 1 199.1481 3.37 + 223.149 C17H19+ 1 223.1481 3.8 + 231.1746 C16H23O+ 1 231.1743 0.92 + 263.18 C20H23+ 1 263.1794 2.04 + 281.1901 C20H25O+ 1 281.19 0.49 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 105.0697 1137.9 122 + 109.065 6022.4 648 + 119.0858 2921.7 314 + 121.0647 1522.4 164 + 131.086 2061.6 222 + 133.1013 1384.6 149 + 135.0804 2575.6 277 + 145.1015 2813.7 303 + 149.0967 2716.9 292 + 157.1014 1521.3 163 + 159.1168 1115.3 120 + 161.0957 1161.6 125 + 163.1115 2057.3 221 + 169.1012 1624.8 175 + 171.117 2274.4 245 + 173.1322 2182 235 + 183.1166 1631.1 175 + 185.1325 1362.8 146 + 189.1283 1019.9 109 + 199.1488 1263.7 136 + 223.149 2898 312 + 231.1746 9271.5 999 + 263.18 3431.4 369 + 281.1901 8009.2 862 +// diff --git a/UFZ/MSBNK-UFZ-WANA221611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA221611C9CFPH.txt new file mode 100644 index 00000000000..eb3d4346fe8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221611C9CFPH.txt @@ -0,0 +1,214 @@ +ACCESSION: MSBNK-UFZ-WANA221611C9CFPH +RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Exemestane +CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H24O2 +CH$EXACT_MASS: 296.177630008 +CH$SMILES: [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 +CH$LINK: CAS 107868-30-4 +CH$LINK: CHEBI 4953 +CH$LINK: KEGG D00963 +CH$LINK: PUBCHEM CID:60198 +CH$LINK: INCHIKEY BFYIZQONLCFLEV-DAELLWKTSA-N +CH$LINK: CHEMSPIDER 54278 +CH$LINK: COMPTOX DTXSID5023037 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.172 min +MS$FOCUSED_ION: BASE_PEAK 297.1852 +MS$FOCUSED_ION: PRECURSOR_M/Z 297.1849 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4689975 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-053r-1930000000-3aff6a0baf0b74ecc5c7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -1.94 + 67.0541 C5H7+ 1 67.0542 -1.22 + 79.0543 C6H7+ 1 79.0542 0.84 + 81.0699 C6H9+ 1 81.0699 0.58 + 83.0492 C5H7O+ 1 83.0491 0.79 + 91.0544 C7H7+ 1 91.0542 2.13 + 93.07 C7H9+ 1 93.0699 1.41 + 95.0856 C7H11+ 1 95.0855 1.03 + 105.07 C8H9+ 1 105.0699 1.24 + 107.0493 C7H7O+ 1 107.0491 1.36 + 107.0857 C8H11+ 1 107.0855 1.78 + 109.0649 C7H9O+ 1 109.0648 0.98 + 109.1013 C8H13+ 1 109.1012 1.11 + 111.0806 C7H11O+ 1 111.0804 1.86 + 117.0701 C9H9+ 1 117.0699 1.94 + 119.0857 C9H11+ 1 119.0855 1.14 + 121.0649 C8H9O+ 1 121.0648 0.75 + 121.1013 C9H13+ 1 121.1012 0.68 + 123.0806 C8H11O+ 1 123.0804 1.1 + 129.07 C10H9+ 1 129.0699 0.61 + 131.0856 C10H11+ 1 131.0855 0.72 + 133.0646 C9H9O+ 1 133.0648 -1.17 + 133.1013 C10H13+ 1 133.1012 1.17 + 135.0805 C9H11O+ 1 135.0804 0.65 + 135.1169 C10H15+ 1 135.1168 0.59 + 137.0962 C9H13O+ 1 137.0961 1.08 + 141.0701 C11H9+ 1 141.0699 1.92 + 143.0856 C11H11+ 1 143.0855 0.83 + 145.1013 C11H13+ 1 145.1012 0.81 + 147.0807 C10H11O+ 1 147.0804 1.79 + 147.117 C11H15+ 1 147.1168 0.9 + 149.0964 C10H13O+ 1 149.0961 1.76 + 149.1329 C11H17+ 1 149.1325 3.03 + 155.0855 C12H11+ 1 155.0855 0.01 + 157.1013 C12H13+ 1 157.1012 0.87 + 159.0804 C11H11O+ 1 159.0804 0.04 + 159.117 C12H15+ 1 159.1168 0.94 + 161.0962 C11H13O+ 1 161.0961 0.5 + 161.1327 C12H17+ 1 161.1325 1.58 + 163.112 C11H15O+ 1 163.1117 1.51 + 167.0855 C13H11+ 1 167.0855 0.12 + 169.1014 C13H13+ 1 169.1012 1.21 + 171.0804 C12H11O+ 1 171.0804 0.01 + 171.117 C13H15+ 1 171.1168 1.03 + 173.0959 C12H13O+ 1 173.0961 -1.39 + 173.1327 C13H17+ 1 173.1325 1.12 + 175.1117 C12H15O+ 1 175.1117 -0.14 + 177.1275 C12H17O+ 1 177.1274 0.82 + 179.0851 C14H11+ 1 179.0855 -2.3 + 181.1014 C14H13+ 1 181.1012 1.11 + 183.1171 C14H15+ 1 183.1168 1.54 + 185.0961 C13H13O+ 1 185.0961 -0.06 + 185.1327 C14H17+ 1 185.1325 1.13 + 187.1118 C13H15O+ 1 187.1117 0.29 + 187.1481 C14H19+ 1 187.1481 0 + 189.1278 C13H17O+ 1 189.1274 1.93 + 193.1014 C15H13+ 1 193.1012 1.09 + 195.1169 C15H15+ 1 195.1168 0.56 + 197.1326 C15H17+ 1 197.1325 0.57 + 199.1124 C14H15O+ 1 199.1117 3.08 + 199.1483 C15H19+ 1 199.1481 0.97 + 201.1275 C14H17O+ 1 201.1274 0.42 + 207.1163 C16H15+ 1 207.1168 -2.37 + 209.1332 C16H17+ 1 209.1325 3.59 + 211.1122 C15H15O+ 1 211.1117 2.1 + 211.1483 C16H19+ 1 211.1481 0.91 + 213.1274 C15H17O+ 1 213.1274 -0.04 + 213.1639 C16H21+ 1 213.1638 0.7 + 221.1326 C17H17+ 1 221.1325 0.61 + 223.1483 C17H19+ 1 223.1481 0.62 + 225.1277 C16H17O+ 1 225.1274 1.22 + 227.1433 C16H19O+ 1 227.143 1.29 + 229.1585 C16H21O+ 1 229.1587 -0.77 + 231.1745 C16H23O+ 1 231.1743 0.5 + 235.1484 C18H19+ 1 235.1481 1.13 + 237.1631 C18H21+ 1 237.1638 -2.92 + 239.1431 C17H19O+ 1 239.143 0.42 + 239.1795 C18H23+ 1 239.1794 0.25 + 241.1586 C17H21O+ 1 241.1587 -0.58 + 248.1565 C19H20+ 1 248.156 2.03 + 253.1585 C18H21O+ 1 253.1587 -0.71 + 253.1957 C19H25+ 1 253.1951 2.39 + 263.1796 C20H23+ 1 263.1794 0.62 + 281.1901 C20H25O+ 1 281.19 0.39 +PK$NUM_PEAK: 84 +PK$PEAK: m/z int. rel.int. + 55.0541 1213.1 17 + 67.0541 2937.4 41 + 79.0543 5299.7 74 + 81.0699 11982.7 169 + 83.0492 24379.8 344 + 91.0544 5677.9 80 + 93.07 10932.3 154 + 95.0856 10572.9 149 + 105.07 13829.3 195 + 107.0493 9576.7 135 + 107.0857 11177.5 158 + 109.0649 70614.1 999 + 109.1013 5481.7 77 + 111.0806 5516.8 78 + 117.0701 7182.9 101 + 119.0857 26725.2 378 + 121.0649 3779.6 53 + 121.1013 10270 145 + 123.0806 7773.2 109 + 129.07 5229.9 73 + 131.0856 20326.5 287 + 133.0646 2462.8 34 + 133.1013 11797.2 166 + 135.0805 15823.3 223 + 135.1169 3452.7 48 + 137.0962 2567.7 36 + 141.0701 1605.2 22 + 143.0856 13596.2 192 + 145.1013 29291 414 + 147.0807 5525.5 78 + 147.117 7187.4 101 + 149.0964 13349.8 188 + 149.1329 1777.8 25 + 155.0855 3322.9 47 + 157.1013 14135.5 199 + 159.0804 5138.4 72 + 159.117 11830.6 167 + 161.0962 7392.4 104 + 161.1327 6630.2 93 + 163.112 9962.7 140 + 167.0855 2174.7 30 + 169.1014 11069.6 156 + 171.0804 1881.7 26 + 171.117 25947.3 367 + 173.0959 2908.2 41 + 173.1327 15061.9 213 + 175.1117 5751.1 81 + 177.1275 1617.1 22 + 179.0851 1274.5 18 + 181.1014 5358.4 75 + 183.1171 6813.6 96 + 185.0961 4563 64 + 185.1327 12501.8 176 + 187.1118 3906.1 55 + 187.1481 1663 23 + 189.1278 2985.5 42 + 193.1014 2378.7 33 + 195.1169 6567.2 92 + 197.1326 6471.8 91 + 199.1124 2704.8 38 + 199.1483 5884.6 83 + 201.1275 4340.9 61 + 207.1163 4381.4 61 + 209.1332 3506.4 49 + 211.1122 2388.3 33 + 211.1483 10244.9 144 + 213.1274 2134.7 30 + 213.1639 17168.9 242 + 221.1326 8456.9 119 + 223.1483 12037.8 170 + 225.1277 3692.6 52 + 227.1433 2007.1 28 + 229.1585 2858.5 40 + 231.1745 54184.2 766 + 235.1484 4543.1 64 + 237.1631 2844 40 + 239.1431 2784.6 39 + 239.1795 5420.9 76 + 241.1586 2040.4 28 + 248.1565 1105.4 15 + 253.1585 3784.6 53 + 253.1957 2102.4 29 + 263.1796 12429.4 175 + 281.1901 24026.6 339 +// diff --git a/UFZ/MSBNK-UFZ-WANA221613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA221613D9F1PH.txt new file mode 100644 index 00000000000..2692940acd9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221613D9F1PH.txt @@ -0,0 +1,172 @@ +ACCESSION: MSBNK-UFZ-WANA221613D9F1PH +RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Exemestane +CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H24O2 +CH$EXACT_MASS: 296.177630008 +CH$SMILES: [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 +CH$LINK: CAS 107868-30-4 +CH$LINK: CHEBI 4953 +CH$LINK: KEGG D00963 +CH$LINK: PUBCHEM CID:60198 +CH$LINK: INCHIKEY BFYIZQONLCFLEV-DAELLWKTSA-N +CH$LINK: CHEMSPIDER 54278 +CH$LINK: COMPTOX DTXSID5023037 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.172 min +MS$FOCUSED_ION: BASE_PEAK 297.1852 +MS$FOCUSED_ION: PRECURSOR_M/Z 297.1849 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4689975 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a59-1910000000-ef6eceb5574bc7099265 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0542 C5H7+ 1 67.0542 -0.31 + 79.0544 C6H7+ 1 79.0542 1.61 + 81.07 C6H9+ 1 81.0699 1.9 + 83.0493 C5H7O+ 1 83.0491 1.8 + 91.0544 C7H7+ 1 91.0542 1.96 + 93.0701 C7H9+ 1 93.0699 2.31 + 95.0857 C7H11+ 1 95.0855 1.43 + 105.0701 C8H9+ 1 105.0699 1.97 + 107.0494 C7H7O+ 1 107.0491 2.36 + 107.0858 C8H11+ 1 107.0855 2.14 + 109.065 C7H9O+ 1 109.0648 1.68 + 109.1014 C8H13+ 1 109.1012 1.95 + 111.0807 C7H11O+ 1 111.0804 2.2 + 117.0702 C9H9+ 1 117.0699 2.46 + 119.0857 C9H11+ 1 119.0855 1.33 + 121.065 C8H9O+ 1 121.0648 1.89 + 121.1014 C9H13+ 1 121.1012 1.62 + 123.0808 C8H11O+ 1 123.0804 2.71 + 129.0701 C10H9+ 1 129.0699 1.44 + 131.0857 C10H11+ 1 131.0855 1.42 + 133.0653 C9H9O+ 1 133.0648 3.99 + 133.1013 C10H13+ 1 133.1012 0.94 + 135.0807 C9H11O+ 1 135.0804 1.78 + 137.0966 C9H13O+ 1 137.0961 3.64 + 141.0698 C11H9+ 1 141.0699 -0.35 + 143.0858 C11H11+ 1 143.0855 1.68 + 145.1014 C11H13+ 1 145.1012 1.86 + 147.081 C10H11O+ 1 147.0804 3.66 + 147.1169 C11H15+ 1 147.1168 0.28 + 149.0963 C10H13O+ 1 149.0961 1.15 + 155.0855 C12H11+ 1 155.0855 0.01 + 156.0937 C12H12+ 1 156.0934 2.25 + 157.1015 C12H13+ 1 157.1012 1.84 + 159.0801 C11H11O+ 1 159.0804 -1.88 + 159.1171 C12H15+ 1 159.1168 1.52 + 161.0966 C11H13O+ 1 161.0961 3.34 + 161.1325 C12H17+ 1 161.1325 0.44 + 163.1121 C11H15O+ 1 163.1117 2.07 + 169.1014 C13H13+ 1 169.1012 1.12 + 171.0804 C12H11O+ 1 171.0804 -0.53 + 171.117 C13H15+ 1 171.1168 0.76 + 173.0964 C12H13O+ 1 173.0961 1.52 + 173.1328 C13H17+ 1 173.1325 1.82 + 175.1121 C12H15O+ 1 175.1117 1.95 + 181.1014 C14H13+ 1 181.1012 1.28 + 183.1173 C14H15+ 1 183.1168 2.79 + 185.0955 C13H13O+ 1 185.0961 -3.44 + 185.1326 C14H17+ 1 185.1325 0.56 + 189.1272 C13H17O+ 1 189.1274 -0.9 + 195.1174 C15H15+ 1 195.1168 2.9 + 197.133 C15H17+ 1 197.1325 2.58 + 199.1485 C15H19+ 1 199.1481 1.66 + 207.1172 C16H15+ 1 207.1168 1.68 + 209.1331 C16H17+ 1 209.1325 3.01 + 211.1487 C16H19+ 1 211.1481 2.57 + 213.1643 C16H21+ 1 213.1638 2.64 + 221.133 C17H17+ 1 221.1325 2.48 + 223.1488 C17H19+ 1 223.1481 2.81 + 231.1747 C16H23O+ 1 231.1743 1.36 + 235.1476 C18H19+ 1 235.1481 -2.37 + 239.1427 C17H19O+ 1 239.143 -1.56 + 263.1795 C20H23+ 1 263.1794 0.16 + 281.1892 C20H25O+ 1 281.19 -2.65 +PK$NUM_PEAK: 63 +PK$PEAK: m/z int. rel.int. + 67.0542 1940.2 40 + 79.0544 4645.8 97 + 81.07 7112.3 148 + 83.0493 16247.2 339 + 91.0544 5981.9 124 + 93.0701 10904 227 + 95.0857 6639.1 138 + 105.0701 11283.2 235 + 107.0494 6455.1 134 + 107.0858 7683 160 + 109.065 47810.5 999 + 109.1014 4920.8 102 + 111.0807 2359.1 49 + 117.0702 5700.1 119 + 119.0857 13546.6 283 + 121.065 2699 56 + 121.1014 6983.2 145 + 123.0808 3972.5 83 + 129.0701 4003.5 83 + 131.0857 12905.6 269 + 133.0653 1557.7 32 + 133.1013 6028.2 125 + 135.0807 10214.2 213 + 137.0966 1159.6 24 + 141.0698 1102.4 23 + 143.0858 8603.4 179 + 145.1014 14958.2 312 + 147.081 3235.8 67 + 147.1169 3699.6 77 + 149.0963 5008.6 104 + 155.0855 1915.7 40 + 156.0937 1391 29 + 157.1015 7810.5 163 + 159.0801 1408.5 29 + 159.1171 5847.1 122 + 161.0966 4912.3 102 + 161.1325 4734.3 98 + 163.1121 4012.5 83 + 169.1014 4861 101 + 171.0804 1538.5 32 + 171.117 11928.4 249 + 173.0964 1469.2 30 + 173.1328 6608.6 138 + 175.1121 2610 54 + 181.1014 2057.6 42 + 183.1173 3553.1 74 + 185.0955 1162.6 24 + 185.1326 4823.8 100 + 189.1272 1333 27 + 195.1174 2902.2 60 + 197.133 1302.9 27 + 199.1485 2078 43 + 207.1172 1409.2 29 + 209.1331 1136.8 23 + 211.1487 3532.1 73 + 213.1643 7346.7 153 + 221.133 2676.7 55 + 223.1488 3944.3 82 + 231.1747 17141.5 358 + 235.1476 2197.3 45 + 239.1427 1253.7 26 + 263.1795 2059.9 43 + 281.1892 2699.6 56 +// diff --git a/UFZ/MSBNK-UFZ-WANA2216155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2216155BE0PH.txt new file mode 100644 index 00000000000..2c9b9e3cc69 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2216155BE0PH.txt @@ -0,0 +1,144 @@ +ACCESSION: MSBNK-UFZ-WANA2216155BE0PH +RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Exemestane +CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H24O2 +CH$EXACT_MASS: 296.177630008 +CH$SMILES: [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 +CH$LINK: CAS 107868-30-4 +CH$LINK: CHEBI 4953 +CH$LINK: KEGG D00963 +CH$LINK: PUBCHEM CID:60198 +CH$LINK: INCHIKEY BFYIZQONLCFLEV-DAELLWKTSA-N +CH$LINK: CHEMSPIDER 54278 +CH$LINK: COMPTOX DTXSID5023037 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.172 min +MS$FOCUSED_ION: BASE_PEAK 297.1852 +MS$FOCUSED_ION: PRECURSOR_M/Z 297.1849 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4689975 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-2900000000-3fa8a4c28f386206bdf4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -2.42 + 67.0543 C5H7+ 1 67.0542 1.39 + 79.0544 C6H7+ 1 79.0542 2.38 + 81.0701 C6H9+ 1 81.0699 2.65 + 83.0493 C5H7O+ 1 83.0491 1.99 + 91.0544 C7H7+ 1 91.0542 1.37 + 93.0701 C7H9+ 1 93.0699 2.56 + 95.0857 C7H11+ 1 95.0855 1.51 + 105.0701 C8H9+ 1 105.0699 2.19 + 107.0495 C7H7O+ 1 107.0491 3.14 + 107.0859 C8H11+ 1 107.0855 3.77 + 109.065 C7H9O+ 1 109.0648 2.17 + 109.1013 C8H13+ 1 109.1012 1.46 + 115.0547 C9H7+ 1 115.0542 3.96 + 117.0701 C9H9+ 1 117.0699 1.81 + 119.0858 C9H11+ 1 119.0855 1.98 + 121.0649 C8H9O+ 1 121.0648 1.13 + 121.1016 C9H13+ 1 121.1012 3.51 + 123.081 C8H11O+ 1 123.0804 4.39 + 129.0702 C10H9+ 1 129.0699 2.15 + 131.0857 C10H11+ 1 131.0855 1.65 + 133.1014 C10H13+ 1 133.1012 1.86 + 135.0807 C9H11O+ 1 135.0804 2.01 + 141.0699 C11H9+ 1 141.0699 0.41 + 143.0858 C11H11+ 1 143.0855 1.57 + 145.1014 C11H13+ 1 145.1012 1.44 + 147.0807 C10H11O+ 1 147.0804 1.79 + 147.1174 C11H15+ 1 147.1168 4.01 + 149.0961 C10H13O+ 1 149.0961 0.23 + 155.0856 C12H11+ 1 155.0855 0.6 + 156.0929 C12H12+ 1 156.0934 -3.13 + 157.1015 C12H13+ 1 157.1012 2.03 + 159.0806 C11H11O+ 1 159.0804 0.9 + 159.1169 C12H15+ 1 159.1168 0.65 + 161.0961 C11H13O+ 1 161.0961 -0.07 + 161.1326 C12H17+ 1 161.1325 0.54 + 163.1119 C11H15O+ 1 163.1117 1.23 + 169.1015 C13H13+ 1 169.1012 2.02 + 171.1172 C13H15+ 1 171.1168 2.46 + 173.1327 C13H17+ 1 173.1325 1.29 + 175.112 C12H15O+ 1 175.1117 1.43 + 181.102 C14H13+ 1 181.1012 4.57 + 183.1169 C14H15+ 1 183.1168 0.62 + 185.1328 C14H17+ 1 185.1325 1.96 + 195.1173 C15H15+ 1 195.1168 2.51 + 209.1328 C16H17+ 1 209.1325 1.47 + 213.1639 C16H21+ 1 213.1638 0.56 + 223.149 C17H19+ 1 223.1481 3.91 + 231.1748 C16H23O+ 1 231.1743 2.02 +PK$NUM_PEAK: 49 +PK$PEAK: m/z int. rel.int. + 55.0541 1693.5 48 + 67.0543 2342.8 67 + 79.0544 5449.9 157 + 81.0701 5101.3 147 + 83.0493 13386.3 386 + 91.0544 6408.7 184 + 93.0701 8758.3 252 + 95.0857 5593.5 161 + 105.0701 8555.4 246 + 107.0495 4139.4 119 + 107.0859 3873.7 111 + 109.065 34627.4 999 + 109.1013 3591.1 103 + 115.0547 1104.6 31 + 117.0701 5141.2 148 + 119.0858 8709.1 251 + 121.0649 2653.3 76 + 121.1016 3927.6 113 + 123.081 2068.5 59 + 129.0702 3815 110 + 131.0857 7729.2 222 + 133.1014 3297.6 95 + 135.0807 7126.2 205 + 141.0699 1267 36 + 143.0858 5168.2 149 + 145.1014 6946.1 200 + 147.0807 2563.4 73 + 147.1174 1747.3 50 + 149.0961 2198 63 + 155.0856 2237.3 64 + 156.0929 1316 37 + 157.1015 3992.5 115 + 159.0806 1280.5 36 + 159.1169 1355.7 39 + 161.0961 3520 101 + 161.1326 2679.9 77 + 163.1119 1841.5 53 + 169.1015 2102.8 60 + 171.1172 5940.2 171 + 173.1327 2915.6 84 + 175.112 1405.5 40 + 181.102 1077.7 31 + 183.1169 1365.9 39 + 185.1328 2419.1 69 + 195.1173 1779.1 51 + 209.1328 990.9 28 + 213.1639 2445.7 70 + 223.149 1127.3 32 + 231.1748 3735.9 107 +// diff --git a/UFZ/MSBNK-UFZ-WANA2216213166PH.txt b/UFZ/MSBNK-UFZ-WANA2216213166PH.txt new file mode 100644 index 00000000000..06aa4823e1d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2216213166PH.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-UFZ-WANA2216213166PH +RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Exemestane +CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H24O2 +CH$EXACT_MASS: 296.177630008 +CH$SMILES: [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 +CH$LINK: CAS 107868-30-4 +CH$LINK: CHEBI 4953 +CH$LINK: KEGG D00963 +CH$LINK: PUBCHEM CID:60198 +CH$LINK: INCHIKEY BFYIZQONLCFLEV-DAELLWKTSA-N +CH$LINK: CHEMSPIDER 54278 +CH$LINK: COMPTOX DTXSID5023037 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.126 min +MS$FOCUSED_ION: BASE_PEAK 297.1854 +MS$FOCUSED_ION: PRECURSOR_M/Z 297.1849 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21084264 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05fu-4900000000-f7aea57d76700f9b2207 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 1 77.0386 -1.2 + 79.054 C6H7+ 1 79.0542 -2.77 + 81.0697 C6H9+ 1 81.0699 -2.1 + 91.054 C7H7+ 1 91.0542 -2.16 + 93.0697 C7H9+ 1 93.0699 -2.21 + 95.0853 C7H11+ 1 95.0855 -2.75 + 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197.0955 C14H13O+ 1 197.0961 -3.1 + 199.1115 C14H15O+ 1 199.1117 -1.29 + 209.0957 C15H13O+ 1 209.0961 -1.74 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 77.0385 4789.4 35 + 79.054 63379.5 468 + 81.0697 13246.1 97 + 91.054 41205.8 304 + 93.0697 135131.1 999 + 95.0853 9472.4 70 + 97.0645 18027.7 133 + 105.0696 71640.8 529 + 107.0853 73236.8 541 + 109.0646 5291 39 + 115.0541 2977.6 22 + 117.0697 13422.3 99 + 119.0853 32509.7 240 + 121.0645 113515.8 839 + 121.1009 64860.2 479 + 129.0696 11788.4 87 + 130.0781 4231.7 31 + 131.0851 20171.4 149 + 132.0566 5406.6 39 + 133.1009 8100.1 59 + 135.0802 33957.6 251 + 143.0849 6515.7 48 + 145.0643 9115.9 67 + 145.1009 14772.9 109 + 146.0722 4786.3 35 + 147.0801 36022.1 266 + 147.1163 6400.7 47 + 149.0958 23554.8 174 + 159.0801 16024.3 118 + 161.0959 14505.5 107 + 171.0798 7938 58 + 172.0878 3162.2 23 + 173.096 11394.3 84 + 185.0956 15703.5 116 + 197.0955 5190.3 38 + 199.1115 3613.6 26 + 209.0957 5320 39 +// diff --git a/UFZ/MSBNK-UFZ-WANA2216237762PH.txt b/UFZ/MSBNK-UFZ-WANA2216237762PH.txt new file mode 100644 index 00000000000..7f6687cc26b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2216237762PH.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-UFZ-WANA2216237762PH +RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Exemestane +CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H24O2 +CH$EXACT_MASS: 296.177630008 +CH$SMILES: [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 +CH$LINK: CAS 107868-30-4 +CH$LINK: CHEBI 4953 +CH$LINK: KEGG D00963 +CH$LINK: PUBCHEM CID:60198 +CH$LINK: INCHIKEY BFYIZQONLCFLEV-DAELLWKTSA-N +CH$LINK: CHEMSPIDER 54278 +CH$LINK: COMPTOX DTXSID5023037 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.126 min +MS$FOCUSED_ION: BASE_PEAK 297.1854 +MS$FOCUSED_ION: PRECURSOR_M/Z 297.1849 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21084264 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0596-5900000000-446393aac8b99743ba3f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -3.5 + 77.0383 C6H5+ 1 77.0386 -4.17 + 79.054 C6H7+ 1 79.0542 -2.67 + 81.0696 C6H9+ 1 81.0699 -3.04 + 91.054 C7H7+ 1 91.0542 -2.16 + 93.0697 C7H9+ 1 93.0699 -2.21 + 95.0854 C7H11+ 1 95.0855 -0.98 + 97.0645 C6H9O+ 1 97.0648 -2.54 + 105.0697 C8H9+ 1 105.0699 -2.11 + 107.0853 C8H11+ 1 107.0855 -2.01 + 109.0645 C7H9O+ 1 109.0648 -2.74 + 115.0542 C9H7+ 1 115.0542 -0.14 + 117.0696 C9H9+ 1 117.0699 -2.61 + 119.0852 C9H11+ 1 119.0855 -2.51 + 121.0646 C8H9O+ 1 121.0648 -1.77 + 121.1008 C9H13+ 1 121.1012 -3.16 + 129.0696 C10H9+ 1 129.0699 -2.09 + 131.0853 C10H11+ 1 131.0855 -1.71 + 132.0568 C9H8O+ 1 132.057 -0.93 + 133.1006 C10H13+ 1 133.1012 -4.31 + 135.0803 C9H11O+ 1 135.0804 -1.24 + 145.0648 C10H9O+ 1 145.0648 -0.16 + 145.1013 C11H13+ 1 145.1012 1.14 + 146.0722 C10H10O+ 1 146.0726 -3.09 + 147.0801 C10H11O+ 1 147.0804 -2.03 + 149.0961 C10H13O+ 1 149.0961 -0.06 + 158.0718 C11H10O+ 1 158.0726 -4.87 + 159.0797 C11H11O+ 1 159.0804 -4.36 + 161.0955 C11H13O+ 1 161.0961 -3.83 + 171.0804 C12H11O+ 1 171.0804 -0.27 + 173.0954 C12H13O+ 1 173.0961 -3.97 + 185.0959 C13H13O+ 1 185.0961 -0.88 + 197.0966 C14H13O+ 1 197.0961 2.79 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 67.054 4067.4 96 + 77.0383 1743.5 41 + 79.054 22835.5 542 + 81.0696 4006.2 95 + 91.054 20957.5 498 + 93.0697 42026.8 999 + 95.0854 3028 71 + 97.0645 4221.6 100 + 105.0697 29457.8 700 + 107.0853 20694.5 491 + 109.0645 2871.7 68 + 115.0542 2130.2 50 + 117.0696 4814.9 114 + 119.0852 9628.7 228 + 121.0646 37465.4 890 + 121.1008 11704.6 278 + 129.0696 3370.8 80 + 131.0853 5772.3 137 + 132.0568 3161.9 75 + 133.1006 2313.1 54 + 135.0803 8551.3 203 + 145.0648 2211.5 52 + 145.1013 3378.3 80 + 146.0722 2509.5 59 + 147.0801 5654.6 134 + 149.0961 3761.9 89 + 158.0718 3184.1 75 + 159.0797 3665.3 87 + 161.0955 3540.2 84 + 171.0804 2256.9 53 + 173.0954 3187.1 75 + 185.0959 5226.5 124 + 197.0966 1650.6 39 +// diff --git a/UFZ/MSBNK-UFZ-WANA221625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA221625AF82PH.txt new file mode 100644 index 00000000000..e25d70eb47a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221625AF82PH.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-UFZ-WANA221625AF82PH +RECORD_TITLE: Exemestane; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Exemestane +CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H24O2 +CH$EXACT_MASS: 296.177630008 +CH$SMILES: [H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC(=C)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C20H24O2/c1-12-10-14-15-4-5-18(22)20(15,3)9-7-16(14)19(2)8-6-13(21)11-17(12)19/h6,8,11,14-16H,1,4-5,7,9-10H2,2-3H3/t14-,15-,16-,19+,20-/m0/s1 +CH$LINK: CAS 107868-30-4 +CH$LINK: CHEBI 4953 +CH$LINK: KEGG D00963 +CH$LINK: PUBCHEM CID:60198 +CH$LINK: INCHIKEY BFYIZQONLCFLEV-DAELLWKTSA-N +CH$LINK: CHEMSPIDER 54278 +CH$LINK: COMPTOX DTXSID5023037 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.126 min +MS$FOCUSED_ION: BASE_PEAK 297.1854 +MS$FOCUSED_ION: PRECURSOR_M/Z 297.1849 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21084264 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05bf-7900000000-12523043303d2823ba4a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0541 C5H7+ 1 67.0542 -1.33 + 77.0385 C6H5+ 1 77.0386 -0.81 + 79.0542 C6H7+ 1 79.0542 -0.26 + 81.0698 C6H9+ 1 81.0699 -0.6 + 91.0542 C7H7+ 1 91.0542 0.1 + 93.0699 C7H9+ 1 93.0699 0.08 + 95.0856 C7H11+ 1 95.0855 1.11 + 97.0647 C6H9O+ 1 97.0648 -1.2 + 105.0699 C8H9+ 1 105.0699 0.07 + 107.0855 C8H11+ 1 107.0855 -0.3 + 109.0648 C7H9O+ 1 109.0648 -0.22 + 115.0542 C9H7+ 1 115.0542 -0.2 + 117.0699 C9H9+ 1 117.0699 0.26 + 119.0855 C9H11+ 1 119.0855 -0.39 + 121.0648 C8H9O+ 1 121.0648 0.12 + 121.1012 C9H13+ 1 121.1012 0.05 + 129.0699 C10H9+ 1 129.0699 0.51 + 130.0772 C10H10+ 1 130.0777 -3.49 + 131.0854 C10H11+ 1 131.0855 -1.13 + 132.0568 C9H8O+ 1 132.057 -1.28 + 135.0804 C9H11O+ 1 135.0804 -0.45 + 145.0652 C10H9O+ 1 145.0648 3.1 + 145.1011 C11H13+ 1 145.1012 -0.75 + 146.0728 C10H10O+ 1 146.0726 0.99 + 147.0801 C10H11O+ 1 147.0804 -2.55 + 158.073 C11H10O+ 1 158.0726 2.56 + 159.0807 C11H11O+ 1 159.0804 1.39 + 161.0961 C11H13O+ 1 161.0961 0.24 + 171.0802 C12H11O+ 1 171.0804 -1.52 + 172.0879 C12H12O+ 1 172.0883 -2.22 + 185.0965 C13H13O+ 1 185.0961 2.25 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 67.0541 3678.7 150 + 77.0385 3748.7 153 + 79.0542 19241.4 788 + 81.0698 2560.1 104 + 91.0542 20328.8 833 + 93.0699 24363.8 999 + 95.0856 1923 78 + 97.0647 2725.6 111 + 105.0699 20477 839 + 107.0855 10121.8 415 + 109.0648 1311.3 53 + 115.0542 2894.8 118 + 117.0699 4433.6 181 + 119.0855 6430.8 263 + 121.0648 20217.3 828 + 121.1012 4082.3 167 + 129.0699 2707 110 + 130.0772 1637.4 67 + 131.0854 2715.5 111 + 132.0568 3111 127 + 135.0804 2630 107 + 145.0652 1945.8 79 + 145.1011 1579.4 64 + 146.0728 1025.2 42 + 147.0801 2166 88 + 158.073 1484 60 + 159.0807 1982.6 81 + 161.0961 970.6 39 + 171.0802 1138.8 46 + 172.0879 1473.2 60 + 185.0965 1497.1 61 +// diff --git a/UFZ/MSBNK-UFZ-WANA221801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA221801AD6CPH.txt new file mode 100644 index 00000000000..e3a40cb8370 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221801AD6CPH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA221801AD6CPH +RECORD_TITLE: Medroxyprogesterone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Medroxyprogesterone +CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H32O3 +CH$EXACT_MASS: 344.235144884 +CH$SMILES: [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C +CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1 +CH$LINK: CAS 520-85-4 +CH$LINK: CHEBI 6715 +CH$LINK: KEGG D08166 +CH$LINK: LIPIDMAPS LMST02030176 +CH$LINK: PUBCHEM CID:10631 +CH$LINK: INCHIKEY FRQMUZJSZHZSGN-HBNHAYAOSA-N +CH$LINK: CHEMSPIDER 10185 +CH$LINK: COMPTOX DTXSID0036508 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.123 min +MS$FOCUSED_ION: BASE_PEAK 345.2424 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.2424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16461854 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0009000000-6fbfc462b3d2a75e8596 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 123.0799 C8H11O+ 1 123.0804 -4.73 + 345.2412 C22H33O3+ 1 345.2424 -3.45 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 123.0799 5838.4 4 + 345.2412 1420911.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA221803B085PH.txt b/UFZ/MSBNK-UFZ-WANA221803B085PH.txt new file mode 100644 index 00000000000..254929f65ee --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221803B085PH.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-UFZ-WANA221803B085PH +RECORD_TITLE: Medroxyprogesterone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Medroxyprogesterone +CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H32O3 +CH$EXACT_MASS: 344.235144884 +CH$SMILES: [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C +CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1 +CH$LINK: CAS 520-85-4 +CH$LINK: CHEBI 6715 +CH$LINK: KEGG D08166 +CH$LINK: LIPIDMAPS LMST02030176 +CH$LINK: PUBCHEM CID:10631 +CH$LINK: INCHIKEY FRQMUZJSZHZSGN-HBNHAYAOSA-N +CH$LINK: CHEMSPIDER 10185 +CH$LINK: COMPTOX DTXSID0036508 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.123 min +MS$FOCUSED_ION: BASE_PEAK 345.2424 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.2424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16461854 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0009000000-c3778657af1c151c7cc0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0645 C6H9O+ 1 97.0648 -2.91 + 123.0801 C8H11O+ 1 123.0804 -2.81 + 137.0956 C9H13O+ 1 137.0961 -3.83 + 205.1579 C14H21O+ 1 205.1587 -3.98 + 257.154 C17H21O2+ 1 257.1536 1.4 + 267.2109 C20H27+ 1 267.2107 0.56 + 275.1633 C17H23O3+ 1 275.1642 -3.22 + 285.2204 C20H29O+ 1 285.2213 -3.04 + 309.2206 C22H29O+ 1 309.2213 -2.33 + 327.2309 C22H31O2+ 1 327.2319 -3.07 + 345.2414 C22H33O3+ 1 345.2424 -3.09 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 97.0645 22537.2 23 + 123.0801 75387.4 77 + 137.0956 1942.3 1 + 205.1579 2967.9 3 + 257.154 2617.2 2 + 267.2109 2979.9 3 + 275.1633 4400 4 + 285.2204 5704.8 5 + 309.2206 5121.2 5 + 327.2309 21932.4 22 + 345.2414 971966.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA221805070APH.txt b/UFZ/MSBNK-UFZ-WANA221805070APH.txt new file mode 100644 index 00000000000..856c7597aa6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221805070APH.txt @@ -0,0 +1,169 @@ +ACCESSION: MSBNK-UFZ-WANA221805070APH +RECORD_TITLE: Medroxyprogesterone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Medroxyprogesterone +CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H32O3 +CH$EXACT_MASS: 344.235144884 +CH$SMILES: [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C +CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1 +CH$LINK: CAS 520-85-4 +CH$LINK: CHEBI 6715 +CH$LINK: KEGG D08166 +CH$LINK: LIPIDMAPS LMST02030176 +CH$LINK: PUBCHEM CID:10631 +CH$LINK: INCHIKEY FRQMUZJSZHZSGN-HBNHAYAOSA-N +CH$LINK: CHEMSPIDER 10185 +CH$LINK: COMPTOX DTXSID0036508 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.123 min +MS$FOCUSED_ION: BASE_PEAK 345.2424 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.2424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16461854 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-006t-2839000000-b10595283fbc4a6b3f35 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0853 C7H11+ 1 95.0855 -2.44 + 97.0647 C6H9O+ 1 97.0648 -1.33 + 107.085 C8H11+ 1 107.0855 -4.49 + 109.1009 C8H13+ 1 109.1012 -2.8 + 119.0856 C9H11+ 1 119.0855 0.21 + 121.1007 C9H13+ 1 121.1012 -3.56 + 123.0803 C8H11O+ 1 123.0804 -1.38 + 133.1009 C10H13+ 1 133.1012 -2.27 + 135.0802 C9H11O+ 1 135.0804 -1.73 + 137.0958 C9H13O+ 1 137.0961 -1.83 + 145.1012 C11H13+ 1 145.1012 0.09 + 147.1169 C11H15+ 1 147.1168 0.58 + 159.1168 C12H15+ 1 159.1168 -0.41 + 161.1324 C12H17+ 1 161.1325 -0.31 + 163.1118 C11H15O+ 1 163.1117 0.5 + 171.1166 C13H15+ 1 171.1168 -1.2 + 173.1321 C13H17+ 1 173.1325 -2.32 + 175.1112 C12H15O+ 1 175.1117 -3.36 + 175.1478 C13H19+ 1 175.1481 -1.93 + 177.1271 C12H17O+ 1 177.1274 -1.67 + 185.132 C14H17+ 1 185.1325 -2.75 + 187.1117 C13H15O+ 1 187.1117 -0.04 + 187.1479 C14H19+ 1 187.1481 -1.23 + 189.1268 C13H17O+ 1 189.1274 -2.93 + 189.1638 C14H21+ 1 189.1638 0.09 + 191.1428 C13H19O+ 1 191.143 -1.05 + 197.1324 C15H17+ 1 197.1325 -0.64 + 199.1481 C15H19+ 1 199.1481 -0.16 + 203.1427 C14H19O+ 1 203.143 -1.5 + 205.1584 C14H21O+ 1 205.1587 -1.6 + 213.1631 C16H21+ 1 213.1638 -3.06 + 215.1433 C15H19O+ 1 215.143 1.41 + 217.1583 C15H21O+ 1 217.1587 -1.9 + 225.1631 C17H21+ 1 225.1638 -3.13 + 227.179 C17H23+ 1 227.1794 -2.01 + 231.174 C16H23O+ 1 231.1743 -1.45 + 235.1702 C15H23O2+ 1 235.1693 3.95 + 239.1425 C17H19O+ 1 239.143 -2.34 + 239.1802 C18H23+ 1 239.1794 3.43 + 241.1583 C17H21O+ 1 241.1587 -1.62 + 243.1736 C17H23O+ 1 243.1743 -3.11 + 245.1899 C17H25O+ 1 245.19 -0.45 + 251.1788 C19H23+ 1 251.1794 -2.45 + 255.1733 C18H23O+ 1 255.1743 -4.14 + 257.1531 C17H21O2+ 1 257.1536 -1.93 + 257.1904 C18H25O+ 1 257.19 1.48 + 259.2061 C18H27O+ 1 259.2056 1.72 + 267.2105 C20H27+ 1 267.2107 -0.81 + 269.1897 C19H25O+ 1 269.19 -1.22 + 271.2062 C19H27O+ 1 271.2056 2.18 + 273.1842 C18H25O2+ 1 273.1849 -2.61 + 275.1636 C17H23O3+ 1 275.1642 -2.11 + 281.2253 C21H29+ 1 281.2264 -3.88 + 283.2044 C20H27O+ 1 283.2056 -4.47 + 284.2134 C20H28O+ 1 284.2135 -0.32 + 285.2207 C20H29O+ 1 285.2213 -2.18 + 291.2117 C22H27+ 1 291.2107 3.4 + 299.2369 C21H31O+ 1 299.2369 0 + 309.2205 C22H29O+ 1 309.2213 -2.43 + 327.2312 C22H31O2+ 1 327.2319 -1.95 + 345.2416 C22H33O3+ 1 345.2424 -2.3 +PK$NUM_PEAK: 61 +PK$PEAK: m/z int. rel.int. + 95.0853 1980.9 6 + 97.0647 101460.2 338 + 107.085 1844.1 6 + 109.1009 1396.7 4 + 119.0856 1530.1 5 + 121.1007 2491.6 8 + 123.0803 246572.9 823 + 133.1009 1933.2 6 + 135.0802 1670.4 5 + 137.0958 12049.8 40 + 145.1012 4157.5 13 + 147.1169 3461.9 11 + 159.1168 2177.8 7 + 161.1324 2526 8 + 163.1118 4955.4 16 + 171.1166 2451 8 + 173.1321 5796.1 19 + 175.1112 2113.8 7 + 175.1478 4220.6 14 + 177.1271 4619.8 15 + 185.132 2731.6 9 + 187.1117 1582.8 5 + 187.1479 3809.1 12 + 189.1268 1405.8 4 + 189.1638 1243.8 4 + 191.1428 3526.4 11 + 197.1324 2246.7 7 + 199.1481 2937 9 + 203.1427 3647.1 12 + 205.1584 10193.1 34 + 213.1631 2501 8 + 215.1433 2592.2 8 + 217.1583 5143 17 + 225.1631 2846 9 + 227.179 3703.3 12 + 231.174 3916 13 + 235.1702 987.3 3 + 239.1425 2058.8 6 + 239.1802 1405.5 4 + 241.1583 1042.3 3 + 243.1736 1819.7 6 + 245.1899 3618.1 12 + 251.1788 2469.1 8 + 255.1733 1487.7 4 + 257.1531 8569.9 28 + 257.1904 1699.4 5 + 259.2061 1476.3 4 + 267.2105 14165.9 47 + 269.1897 3273.8 10 + 271.2062 1107 3 + 273.1842 1972.8 6 + 275.1636 15694.9 52 + 281.2253 1188.1 3 + 283.2044 2580.1 8 + 284.2134 1346.8 4 + 285.2207 18255.7 60 + 291.2117 2302 7 + 299.2369 1308.1 4 + 309.2205 18831.4 62 + 327.2312 32908.1 109 + 345.2416 299070.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA221811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA221811C9CFPH.txt new file mode 100644 index 00000000000..a1b0ae56e1d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221811C9CFPH.txt @@ -0,0 +1,253 @@ +ACCESSION: MSBNK-UFZ-WANA221811C9CFPH +RECORD_TITLE: Medroxyprogesterone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Medroxyprogesterone +CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H32O3 +CH$EXACT_MASS: 344.235144884 +CH$SMILES: [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C +CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1 +CH$LINK: CAS 520-85-4 +CH$LINK: CHEBI 6715 +CH$LINK: KEGG D08166 +CH$LINK: LIPIDMAPS LMST02030176 +CH$LINK: PUBCHEM CID:10631 +CH$LINK: INCHIKEY FRQMUZJSZHZSGN-HBNHAYAOSA-N +CH$LINK: CHEMSPIDER 10185 +CH$LINK: COMPTOX DTXSID0036508 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.149 min +MS$FOCUSED_ION: BASE_PEAK 345.2423 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.2424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8572144 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-3921000000-b0e77d6231f48d28b2dd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0696 C5H9+ 1 69.0699 -3.94 + 79.0541 C6H7+ 1 79.0542 -1.77 + 81.0696 C6H9+ 1 81.0699 -3.37 + 83.049 C5H7O+ 1 83.0491 -1.96 + 93.0698 C7H9+ 1 93.0699 -0.72 + 95.0853 C7H11+ 1 95.0855 -1.86 + 97.0646 C6H9O+ 1 97.0648 -1.84 + 99.0804 C6H11O+ 1 99.0804 -0.67 + 105.0696 C8H9+ 1 105.0699 -2.53 + 107.0852 C8H11+ 1 107.0855 -2.78 + 109.0645 C7H9O+ 1 109.0648 -2.24 + 109.1011 C8H13+ 1 109.1012 -0.85 + 111.0803 C7H11O+ 1 111.0804 -1.58 + 119.0853 C9H11+ 1 119.0855 -1.87 + 121.0645 C8H9O+ 1 121.0648 -2.15 + 121.101 C9H13+ 1 121.1012 -1.84 + 123.0802 C8H11O+ 1 123.0804 -2.18 + 131.0853 C10H11+ 1 131.0855 -1.6 + 133.1009 C10H13+ 1 133.1012 -2.27 + 135.0802 C9H11O+ 1 135.0804 -1.83 + 135.1167 C10H15+ 1 135.1168 -1.11 + 137.0958 C9H13O+ 1 137.0961 -2.37 + 143.0852 C11H11+ 1 143.0855 -2.05 + 145.1009 C11H13+ 1 145.1012 -2.24 + 147.1165 C11H15+ 1 147.1168 -1.9 + 149.0957 C10H13O+ 1 149.0961 -2.33 + 149.1322 C11H17+ 1 149.1325 -1.67 + 151.1113 C10H15O+ 1 151.1117 -2.82 + 157.1007 C12H13+ 1 157.1012 -3.21 + 159.1165 C12H15+ 1 159.1168 -2.13 + 161.0958 C11H13O+ 1 161.0961 -1.68 + 161.1322 C12H17+ 1 161.1325 -1.55 + 163.1115 C11H15O+ 1 163.1117 -1.67 + 163.1475 C12H19+ 1 163.1481 -3.78 + 169.1011 C13H13+ 1 169.1012 -0.41 + 171.1166 C13H15+ 1 171.1168 -1.56 + 173.1322 C13H17+ 1 173.1325 -1.79 + 175.1114 C12H15O+ 1 175.1117 -2.23 + 175.1478 C13H19+ 1 175.1481 -1.58 + 177.1271 C12H17O+ 1 177.1274 -1.42 + 177.1636 C13H21+ 1 177.1638 -0.95 + 183.1169 C14H15+ 1 183.1168 0.21 + 185.132 C14H17+ 1 185.1325 -2.41 + 187.1112 C13H15O+ 1 187.1117 -3.13 + 187.1478 C14H19+ 1 187.1481 -1.63 + 189.127 C13H17O+ 1 189.1274 -2.03 + 189.1635 C14H21+ 1 189.1638 -1.26 + 191.1427 C13H19O+ 1 191.143 -1.74 + 197.1322 C15H17+ 1 197.1325 -1.29 + 199.1477 C15H19+ 1 199.1481 -2.02 + 201.1279 C14H17O+ 1 201.1274 2.39 + 201.1633 C15H21+ 1 201.1638 -2.13 + 203.1427 C14H19O+ 1 203.143 -1.66 + 203.179 C15H23+ 1 203.1794 -2.3 + 205.1584 C14H21O+ 1 205.1587 -1.55 + 209.1325 C16H17+ 1 209.1325 -0.06 + 211.1478 C16H19+ 1 211.1481 -1.48 + 213.1269 C15H17O+ 1 213.1274 -2.19 + 213.1633 C16H21+ 1 213.1638 -2.02 + 214.1352 C15H18O+ 1 214.1352 -0.03 + 215.1427 C15H19O+ 1 215.143 -1.65 + 217.1583 C15H21O+ 1 217.1587 -1.62 + 217.1943 C16H25+ 1 217.1951 -3.69 + 221.1319 C17H17+ 1 221.1325 -2.56 + 223.1481 C17H19+ 1 223.1481 -0.26 + 225.1632 C17H21+ 1 225.1638 -2.55 + 227.1424 C16H19O+ 1 227.143 -2.88 + 227.1792 C17H23+ 1 227.1794 -0.83 + 229.1585 C16H21O+ 1 229.1587 -0.64 + 231.174 C16H23O+ 1 231.1743 -1.67 + 237.1632 C18H21+ 1 237.1638 -2.46 + 239.1428 C17H19O+ 1 239.143 -1.11 + 239.179 C18H23+ 1 239.1794 -1.92 + 241.1581 C17H21O+ 1 241.1587 -2.48 + 241.1948 C18H25+ 1 241.1951 -1 + 243.1739 C17H23O+ 1 243.1743 -1.63 + 245.1896 C17H25O+ 1 245.19 -1.6 + 249.1644 C19H21+ 1 249.1638 2.34 + 251.1792 C19H23+ 1 251.1794 -0.95 + 253.1584 C18H21O+ 1 253.1587 -1.13 + 255.1737 C18H23O+ 1 255.1743 -2.6 + 257.1532 C17H21O2+ 1 257.1536 -1.47 + 257.1893 C18H25O+ 1 257.19 -2.69 + 259.2048 C18H27O+ 1 259.2056 -3.24 + 265.1948 C20H25+ 1 265.1951 -1.09 + 266.2028 C20H26+ 1 266.2029 -0.45 + 267.1739 C19H23O+ 1 267.1743 -1.61 + 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MSBNK-UFZ-WANA221813D9F1PH +RECORD_TITLE: Medroxyprogesterone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Medroxyprogesterone +CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H32O3 +CH$EXACT_MASS: 344.235144884 +CH$SMILES: [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C +CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1 +CH$LINK: CAS 520-85-4 +CH$LINK: CHEBI 6715 +CH$LINK: KEGG D08166 +CH$LINK: LIPIDMAPS LMST02030176 +CH$LINK: PUBCHEM CID:10631 +CH$LINK: INCHIKEY FRQMUZJSZHZSGN-HBNHAYAOSA-N +CH$LINK: CHEMSPIDER 10185 +CH$LINK: COMPTOX DTXSID0036508 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.149 min +MS$FOCUSED_ION: BASE_PEAK 345.2423 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.2424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8572144 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-3910000000-fa6f033ce9b64a56b312 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0543 C5H7+ 1 67.0542 1.62 + 79.0542 C6H7+ 1 79.0542 -0.9 + 81.0699 C6H9+ 1 81.0699 0.58 + 83.0492 C5H7O+ 1 83.0491 0.88 + 93.07 C7H9+ 1 93.0699 0.92 + 95.0856 C7H11+ 1 95.0855 0.71 + 97.0649 C6H9O+ 1 97.0648 1.22 + 99.0805 C6H11O+ 1 99.0804 0.33 + 105.07 C8H9+ 1 105.0699 1.1 + 107.0857 C8H11+ 1 107.0855 1.28 + 109.065 C7H9O+ 1 109.0648 1.82 + 109.1012 C8H13+ 1 109.1012 0.06 + 111.0805 C7H11O+ 1 111.0804 0.55 + 119.0857 C9H11+ 1 119.0855 1.85 + 121.0647 C8H9O+ 1 121.0648 -0.57 + 121.1014 C9H13+ 1 121.1012 1.5 + 123.0805 C8H11O+ 1 123.0804 0.85 + 131.0858 C10H11+ 1 131.0855 1.89 + 133.1013 C10H13+ 1 133.1012 0.94 + 135.0806 C9H11O+ 1 135.0804 1.22 + 135.1168 C10H15+ 1 135.1168 0.14 + 137.0962 C9H13O+ 1 137.0961 0.63 + 143.0856 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a/UFZ/MSBNK-UFZ-WANA2218155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2218155BE0PH.txt new file mode 100644 index 00000000000..9e0297dca44 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2218155BE0PH.txt @@ -0,0 +1,161 @@ +ACCESSION: MSBNK-UFZ-WANA2218155BE0PH +RECORD_TITLE: Medroxyprogesterone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Medroxyprogesterone +CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H32O3 +CH$EXACT_MASS: 344.235144884 +CH$SMILES: [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C +CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1 +CH$LINK: CAS 520-85-4 +CH$LINK: CHEBI 6715 +CH$LINK: KEGG D08166 +CH$LINK: LIPIDMAPS LMST02030176 +CH$LINK: PUBCHEM CID:10631 +CH$LINK: INCHIKEY FRQMUZJSZHZSGN-HBNHAYAOSA-N +CH$LINK: CHEMSPIDER 10185 +CH$LINK: COMPTOX DTXSID0036508 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.149 min +MS$FOCUSED_ION: BASE_PEAK 345.2423 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.2424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8572144 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-3900000000-79230ae7231d660fdd0e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0542 C5H7+ 1 67.0542 0.26 + 69.0699 C5H9+ 1 69.0699 -0.19 + 79.0544 C6H7+ 1 79.0542 2.09 + 81.07 C6H9+ 1 81.0699 1.14 + 83.0492 C5H7O+ 1 83.0491 1.25 + 93.07 C7H9+ 1 93.0699 1.65 + 95.0857 C7H11+ 1 95.0855 1.67 + 97.0649 C6H9O+ 1 97.0648 1.54 + 105.07 C8H9+ 1 105.0699 0.88 + 107.0856 C8H11+ 1 107.0855 0.85 + 109.065 C7H9O+ 1 109.0648 1.68 + 109.1012 C8H13+ 1 109.1012 -0.15 + 111.0806 C7H11O+ 1 111.0804 1.51 + 119.0857 C9H11+ 1 119.0855 1.27 + 121.0645 C8H9O+ 1 121.0648 -2.27 + 121.1013 C9H13+ 1 121.1012 0.68 + 123.0806 C8H11O+ 1 123.0804 1.04 + 131.0859 C10H11+ 1 131.0855 2.59 + 133.1014 C10H13+ 1 133.1012 1.52 + 135.0807 C9H11O+ 1 135.0804 1.78 + 135.1171 C10H15+ 1 135.1168 1.94 + 137.0962 C9H13O+ 1 137.0961 1.08 + 143.0856 C11H11+ 1 143.0855 0.4 + 145.1013 C11H13+ 1 145.1012 1.13 + 147.1171 C11H15+ 1 147.1168 1.63 + 149.0964 C10H13O+ 1 149.0961 1.86 + 157.1014 C12H13+ 1 157.1012 1.35 + 159.1171 C12H15+ 1 159.1168 1.8 + 161.0963 C11H13O+ 1 161.0961 1.54 + 161.1329 C12H17+ 1 161.1325 2.34 + 163.112 C11H15O+ 1 163.1117 1.42 + 163.1487 C12H19+ 1 163.1481 3.8 + 169.1018 C13H13+ 1 169.1012 3.47 + 171.1171 C13H15+ 1 171.1168 1.65 + 173.1325 C13H17+ 1 173.1325 0.41 + 175.1126 C12H15O+ 1 175.1117 4.65 + 175.1484 C13H19+ 1 175.1481 1.64 + 177.1276 C12H17O+ 1 177.1274 1.08 + 183.1172 C14H15+ 1 183.1168 2.04 + 185.1327 C14H17+ 1 185.1325 1.38 + 187.112 C13H15O+ 1 187.1117 1.6 + 187.1489 C14H19+ 1 187.1481 4.08 + 189.1277 C13H17O+ 1 189.1274 1.6 + 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+ 145.1013 8082.8 31 + 147.1171 7809.6 30 + 149.0964 2013.1 7 + 157.1014 4734.2 18 + 159.1171 6650.6 26 + 161.0963 2554.6 10 + 161.1329 6010.6 23 + 163.112 2418.7 9 + 163.1487 1099.6 4 + 169.1018 2667.7 10 + 171.1171 5194 20 + 173.1325 7149.4 28 + 175.1126 1537.3 6 + 175.1484 6423.5 25 + 177.1276 2313.4 9 + 183.1172 1242.5 4 + 185.1327 3231.1 12 + 187.112 1813 7 + 187.1489 2155.7 8 + 189.1277 3516 13 + 191.1425 2251.3 8 + 197.1325 2647.2 10 + 199.1479 3631.3 14 + 201.1641 982.6 3 + 211.1485 2733 10 + 214.1352 3565.1 14 + 215.1432 3429.6 13 + 225.1629 1745.3 6 + 227.18 1919.8 7 + 229.1586 1937.5 7 + 251.1789 1264.9 4 + 257.1536 3495.9 13 + 267.211 2888.9 11 + 269.1904 1977.4 7 +// diff --git a/UFZ/MSBNK-UFZ-WANA2218213166PH.txt b/UFZ/MSBNK-UFZ-WANA2218213166PH.txt new file mode 100644 index 00000000000..c91bf59fc17 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2218213166PH.txt @@ -0,0 +1,199 @@ +ACCESSION: MSBNK-UFZ-WANA2218213166PH +RECORD_TITLE: Medroxyprogesterone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Medroxyprogesterone +CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H32O3 +CH$EXACT_MASS: 344.235144884 +CH$SMILES: [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C +CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1 +CH$LINK: CAS 520-85-4 +CH$LINK: CHEBI 6715 +CH$LINK: KEGG D08166 +CH$LINK: LIPIDMAPS LMST02030176 +CH$LINK: PUBCHEM CID:10631 +CH$LINK: INCHIKEY FRQMUZJSZHZSGN-HBNHAYAOSA-N +CH$LINK: CHEMSPIDER 10185 +CH$LINK: COMPTOX DTXSID0036508 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.134 min +MS$FOCUSED_ION: BASE_PEAK 345.2422 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.2424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16404513 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-4900000000-1d2db5e7ba7db96057c8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0539 C5H7+ 1 67.0542 -4.52 + 69.0695 C5H9+ 1 69.0699 -4.83 + 79.054 C6H7+ 1 79.0542 -3.25 + 81.0334 C5H5O+ 1 81.0335 -1.53 + 81.0696 C6H9+ 1 81.0699 -3.23 + 83.0489 C5H7O+ 1 83.0491 -3.03 + 87.0438 C4H7O2+ 1 87.0441 -2.7 + 91.054 C7H7+ 1 91.0542 -2.66 + 93.0697 C7H9+ 1 93.0699 -2.29 + 95.0489 C6H7O+ 1 95.0491 -2.57 + 95.0853 C7H11+ 1 95.0855 -2.26 + 97.0645 C6H9O+ 1 97.0648 -2.54 + 105.0696 C8H9+ 1 105.0699 -2.4 + 107.0852 C8H11+ 1 107.0855 -2.93 + 108.0567 C7H8O+ 1 108.057 -2.12 + 109.0645 C7H9O+ 1 109.0648 -2.32 + 109.1009 C8H13+ 1 109.1012 -2.82 + 111.0801 C7H11O+ 1 111.0804 -2.75 + 117.0697 C9H9+ 1 117.0699 -1.76 + 119.0853 C9H11+ 1 119.0855 -2.32 + 121.0644 C8H9O+ 1 121.0648 -3.15 + 121.1009 C9H13+ 1 121.1012 -1.9 + 123.0801 C8H11O+ 1 123.0804 -2.73 + 129.0695 C10H9+ 1 129.0699 -2.57 + 131.0852 C10H11+ 1 131.0855 -2.87 + 133.1008 C10H13+ 1 133.1012 -2.48 + 135.0801 C9H11O+ 1 135.0804 -2.71 + 135.1163 C10H15+ 1 135.1168 -3.9 + 137.0957 C9H13O+ 1 137.0961 -2.56 + 142.0773 C11H10+ 1 142.0777 -2.69 + 143.0851 C11H11+ 1 143.0855 -2.67 + 144.093 C11H12+ 1 144.0934 -2.55 + 145.1009 C11H13+ 1 145.1012 -2.22 + 147.0802 C10H11O+ 1 147.0804 -1.93 + 147.1165 C11H15+ 1 147.1168 -2.5 + 149.0955 C10H13O+ 1 149.0961 -4.05 + 149.1321 C11H17+ 1 149.1325 -2.37 + 155.0853 C12H11+ 1 155.0855 -1.75 + 157.1007 C12H13+ 1 157.1012 -2.81 + 159.0808 C11H11O+ 1 159.0804 2.45 + 159.1164 C12H15+ 1 159.1168 -2.88 + 161.0958 C11H13O+ 1 161.0961 -1.94 + 161.1322 C12H17+ 1 161.1325 -1.8 + 163.1113 C11H15O+ 1 163.1117 -2.93 + 169.1006 C13H13+ 1 169.1012 -3.22 + 170.1086 C13H14+ 1 170.109 -2.21 + 171.1165 C13H15+ 1 171.1168 -2.19 + 173.0955 C12H13O+ 1 173.0961 -3.35 + 173.1321 C13H17+ 1 173.1325 -2.16 + 175.1113 C12H15O+ 1 175.1117 -2.44 + 175.1477 C13H19+ 1 175.1481 -2.57 + 177.1269 C12H17O+ 1 177.1274 -2.84 + 181.101 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Copyright (C) 2023 +COMMENT: +CH$NAME: Medroxyprogesterone +CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H32O3 +CH$EXACT_MASS: 344.235144884 +CH$SMILES: [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C +CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1 +CH$LINK: CAS 520-85-4 +CH$LINK: CHEBI 6715 +CH$LINK: KEGG D08166 +CH$LINK: LIPIDMAPS LMST02030176 +CH$LINK: PUBCHEM CID:10631 +CH$LINK: INCHIKEY FRQMUZJSZHZSGN-HBNHAYAOSA-N +CH$LINK: CHEMSPIDER 10185 +CH$LINK: COMPTOX DTXSID0036508 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.134 min +MS$FOCUSED_ION: BASE_PEAK 345.2422 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.2424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16404513 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-5900000000-3755d9856270ac14357c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -3.38 + 69.0332 C4H5O+ 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135.0803 C9H11O+ 1 135.0804 -1.13 + 135.1169 C10H15+ 1 135.1168 0.84 + 137.0959 C9H13O+ 1 137.0961 -1.34 + 142.0775 C11H10+ 1 142.0777 -1.18 + 143.0854 C11H11+ 1 143.0855 -0.75 + 144.0931 C11H12+ 1 144.0934 -1.81 + 145.101 C11H13+ 1 145.1012 -1.28 + 147.08 C10H11O+ 1 147.0804 -2.76 + 147.1167 C11H15+ 1 147.1168 -1.16 + 149.0959 C10H13O+ 1 149.0961 -0.98 + 155.0853 C12H11+ 1 155.0855 -1.46 + 156.0933 C12H12+ 1 156.0934 -0.09 + 157.101 C12H13+ 1 157.1012 -1.35 + 159.0802 C11H11O+ 1 159.0804 -1.39 + 159.1166 C12H15+ 1 159.1168 -1.44 + 161.0959 C11H13O+ 1 161.0961 -1.27 + 161.1325 C12H17+ 1 161.1325 -0.1 + 163.1116 C11H15O+ 1 163.1117 -0.69 + 169.1011 C13H13+ 1 169.1012 -0.52 + 170.1087 C13H14+ 1 170.109 -1.94 + 171.1166 C13H15+ 1 171.1168 -1.21 + 173.0958 C12H13O+ 1 173.0961 -1.41 + 173.1322 C13H17+ 1 173.1325 -1.46 + 175.148 C13H19+ 1 175.1481 -0.48 + 177.1274 C12H17O+ 1 177.1274 0.18 + 181.101 C14H13+ 1 181.1012 -1.14 + 183.1166 C14H15+ 1 183.1168 -1.28 + 185.1322 C14H17+ 1 185.1325 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b/UFZ/MSBNK-UFZ-WANA221825AF82PH.txt new file mode 100644 index 00000000000..7b2b3f9b83c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221825AF82PH.txt @@ -0,0 +1,161 @@ +ACCESSION: MSBNK-UFZ-WANA221825AF82PH +RECORD_TITLE: Medroxyprogesterone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Medroxyprogesterone +CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H32O3 +CH$EXACT_MASS: 344.235144884 +CH$SMILES: [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C +CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13-,16+,17-,18-,20+,21-,22-/m0/s1 +CH$LINK: CAS 520-85-4 +CH$LINK: CHEBI 6715 +CH$LINK: KEGG D08166 +CH$LINK: LIPIDMAPS LMST02030176 +CH$LINK: PUBCHEM CID:10631 +CH$LINK: INCHIKEY FRQMUZJSZHZSGN-HBNHAYAOSA-N +CH$LINK: CHEMSPIDER 10185 +CH$LINK: COMPTOX DTXSID0036508 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.134 min +MS$FOCUSED_ION: BASE_PEAK 345.2422 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.2424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16404513 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-7900000000-5c0df09ad20f0e98bdca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0541 C5H7+ 1 67.0542 -1.68 + 69.0334 C4H5O+ 1 69.0335 -1.4 + 69.0698 C5H9+ 1 69.0699 -1.41 + 77.0385 C6H5+ 1 77.0386 -0.91 + 79.0542 C6H7+ 1 79.0542 0.03 + 81.0699 C6H9+ 1 81.0699 0.25 + 83.0491 C5H7O+ 1 83.0491 0 + 87.0442 C4H7O2+ 1 87.0441 1.5 + 91.0542 C7H7+ 1 91.0542 0.19 + 93.0699 C7H9+ 1 93.0699 0.49 + 95.0492 C6H7O+ 1 95.0491 0.15 + 95.0856 C7H11+ 1 95.0855 0.62 + 97.0648 C6H9O+ 1 97.0648 0.53 + 105.0699 C8H9+ 1 105.0699 0.36 + 107.0493 C7H7O+ 1 107.0491 1.42 + 107.0856 C8H11+ 1 107.0855 0.49 + 108.0571 C7H8O+ 1 108.057 1.41 + 109.0648 C7H9O+ 1 109.0648 0.34 + 109.1011 C8H13+ 1 109.1012 -0.51 + 111.0804 C7H11O+ 1 111.0804 0.06 + 117.07 C9H9+ 1 117.0699 0.65 + 119.0856 C9H11+ 1 119.0855 0.31 + 121.065 C8H9O+ 1 121.0648 1.89 + 121.1012 C9H13+ 1 121.1012 0.43 + 123.0805 C8H11O+ 1 123.0804 0.18 + 128.062 C10H8+ 1 128.0621 -0.68 + 129.0698 C10H9+ 1 129.0699 -0.68 + 130.0777 C10H10+ 1 130.0777 -0.2 + 131.0855 C10H11+ 1 131.0855 -0.08 + 133.1012 C10H13+ 1 133.1012 0.39 + 135.0807 C9H11O+ 1 135.0804 1.58 + 137.0961 C9H13O+ 1 137.0961 0.22 + 142.0775 C11H10+ 1 142.0777 -1.18 + 143.0856 C11H11+ 1 143.0855 0.74 + 145.1013 C11H13+ 1 145.1012 0.51 + 147.0804 C10H11O+ 1 147.0804 -0.16 + 147.1169 C11H15+ 1 147.1168 0.3 + 149.096 C10H13O+ 1 149.0961 -0.37 + 155.0859 C12H11+ 1 155.0855 2.09 + 156.0933 C12H12+ 1 156.0934 -0.57 + 157.1015 C12H13+ 1 157.1012 2.24 + 159.0806 C11H11O+ 1 159.0804 0.91 + 159.1167 C12H15+ 1 159.1168 -0.96 + 161.0965 C11H13O+ 1 161.0961 2.61 + 161.1326 C12H17+ 1 161.1325 1.04 + 169.1015 C13H13+ 1 169.1012 1.83 + 171.1166 C13H15+ 1 171.1168 -1.57 + 173.0955 C12H13O+ 1 173.0961 -3.7 + 173.1325 C13H17+ 1 173.1325 0.39 + 181.1019 C14H13+ 1 181.1012 3.91 + 183.1165 C14H15+ 1 183.1168 -1.87 + 185.1327 C14H17+ 1 185.1325 1.38 + 195.1161 C15H15+ 1 195.1168 -3.89 + 197.1325 C15H17+ 1 197.1325 0.34 + 199.1117 C14H15O+ 1 199.1117 -0.14 + 213.1269 C15H17O+ 1 213.1274 -2.47 + 214.1352 C15H18O+ 1 214.1352 -0.24 +PK$NUM_PEAK: 57 +PK$PEAK: m/z int. rel.int. + 67.0541 30830.4 147 + 69.0334 1902.2 9 + 69.0698 8329.3 39 + 77.0385 4085.1 19 + 79.0542 18940.3 90 + 81.0699 13588.1 64 + 83.0491 16755.5 79 + 87.0442 915.2 4 + 91.0542 16590.8 79 + 93.0699 29329.4 139 + 95.0492 8961.7 42 + 95.0856 42680.5 203 + 97.0648 152341.4 727 + 105.0699 34353.3 163 + 107.0493 2123.2 10 + 107.0856 10236.1 48 + 108.0571 6745.1 32 + 109.0648 10201 48 + 109.1011 3748.5 17 + 111.0804 1503.8 7 + 117.07 4324.8 20 + 119.0856 17689.5 84 + 121.065 3029.8 14 + 121.1012 3434.1 16 + 123.0805 209290.6 999 + 128.062 1956.2 9 + 129.0698 4122.8 19 + 130.0777 1637 7 + 131.0855 10872.5 51 + 133.1012 7734.9 36 + 135.0807 1966.7 9 + 137.0961 15907.9 75 + 142.0775 4203.1 20 + 143.0856 7037.1 33 + 145.1013 8965.1 42 + 147.0804 1065.5 5 + 147.1169 4494 21 + 149.096 1599.3 7 + 155.0859 2696.6 12 + 156.0933 2216.2 10 + 157.1015 4459.5 21 + 159.0806 1239.9 5 + 159.1167 3408.8 16 + 161.0965 1550.5 7 + 161.1326 2555.1 12 + 169.1015 2891.3 13 + 171.1166 3674.5 17 + 173.0955 1556.2 7 + 173.1325 2027.7 9 + 181.1019 1317.4 6 + 183.1165 1534.3 7 + 185.1327 1712.9 8 + 195.1161 1934.6 9 + 197.1325 1266.7 6 + 199.1117 1205.1 5 + 213.1269 1403.1 6 + 214.1352 2737.2 13 +// diff --git a/UFZ/MSBNK-UFZ-WANA221911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA221911C9CFPH.txt new file mode 100644 index 00000000000..b1d9c06c9fa --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221911C9CFPH.txt @@ -0,0 +1,281 @@ +ACCESSION: MSBNK-UFZ-WANA221911C9CFPH +RECORD_TITLE: Gestoden; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Gestoden +CH$NAME: Gestodene +CH$NAME: (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26O2 +CH$EXACT_MASS: 310.193280072 +CH$SMILES: [H][C@@]12C=C[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] +CH$IUPAC: InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 60282-87-3 +CH$LINK: CHEBI 135323 +CH$LINK: KEGG D04316 +CH$LINK: PUBCHEM CID:3033968 +CH$LINK: INCHIKEY SIGSPDASOTUPFS-XUDSTZEESA-N +CH$LINK: CHEMSPIDER 2298532 +CH$LINK: COMPTOX DTXSID6046478 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.298 min +MS$FOCUSED_ION: BASE_PEAK 311.2006 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.2006 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12725767 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a59-1920000000-9cc3e71658cfb2edf5fb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0539 C5H7+ 1 67.0542 -4.41 + 69.0696 C5H9+ 1 69.0699 -3.94 + 79.054 C6H7+ 1 79.0542 -2.34 + 81.0333 C5H5O+ 1 81.0335 -2.52 + 81.0697 C6H9+ 1 81.0699 -2.34 + 83.0489 C5H7O+ 1 83.0491 -2.42 + 91.054 C7H7+ 1 91.0542 -2.31 + 93.0697 C7H9+ 1 93.0699 -2.04 + 95.0489 C6H7O+ 1 95.0491 -2.17 + 95.0853 C7H11+ 1 95.0855 -1.94 + 97.0648 C6H9O+ 1 97.0648 -0.19 + 105.0331 C7H5O+ 1 105.0335 -3.25 + 105.0697 C8H9+ 1 105.0699 -2.1 + 107.0489 C7H7O+ 1 107.0491 -1.92 + 107.0854 C8H11+ 1 107.0855 -1.57 + 109.0645 C7H9O+ 1 109.0648 -2.24 + 109.101 C8H13+ 1 109.1012 -1.55 + 117.0697 C9H9+ 1 117.0699 -1.45 + 119.0491 C8H7O+ 1 119.0491 -0.71 + 119.0853 C9H11+ 1 119.0855 -2 + 121.0645 C8H9O+ 1 121.0648 -2.34 + 121.101 C9H13+ 1 121.1012 -1.71 + 123.0801 C8H11O+ 1 123.0804 -2.37 + 129.0697 C10H9+ 1 129.0699 -1.76 + 131.0491 C9H7O+ 1 131.0491 -0.61 + 131.0853 C10H11+ 1 131.0855 -2.07 + 133.0645 C9H9O+ 1 133.0648 -1.97 + 133.1009 C10H13+ 1 133.1012 -2.04 + 135.0802 C9H11O+ 1 135.0804 -1.94 + 135.1165 C10H15+ 1 135.1168 -2.12 + 137.0959 C9H13O+ 1 137.0961 -1.7 + 141.0696 C11H9+ 1 141.0699 -1.65 + 143.0852 C11H11+ 1 143.0855 -1.95 + 145.0645 C10H9O+ 1 145.0648 -2.28 + 145.1009 C11H13+ 1 145.1012 -1.82 + 147.0802 C10H11O+ 1 147.0804 -1.74 + 147.1166 C11H15+ 1 147.1168 -1.8 + 149.0958 C10H13O+ 1 149.0961 -1.82 + 149.132 C11H17+ 1 149.1325 -3.31 + 153.0695 C12H9+ 1 153.0699 -2.76 + 155.0852 C12H11+ 1 155.0855 -2.26 + 157.0646 C11H9O+ 1 157.0648 -1.41 + 157.1009 C12H13+ 1 157.1012 -1.66 + 159.0801 C11H11O+ 1 159.0804 -1.98 + 159.1165 C12H15+ 1 159.1168 -1.94 + 161.0959 C11H13O+ 1 161.0961 -1.4 + 161.1322 C12H17+ 1 161.1325 -1.92 + 163.1114 C11H15O+ 1 163.1117 -2.14 + 167.0854 C13H11+ 1 167.0855 -0.88 + 168.0929 C13H12+ 1 168.0934 -2.42 + 169.1007 C13H13+ 1 169.1012 -2.67 + 171.0799 C12H11O+ 1 171.0804 -3.2 + 171.1166 C13H15+ 1 171.1168 -1.47 + 173.0958 C12H13O+ 1 173.0961 -1.57 + 173.1322 C13H17+ 1 173.1325 -1.7 + 175.1114 C12H15O+ 1 175.1117 -1.88 + 175.1482 C13H19+ 1 175.1481 0.42 + 179.0855 C14H11+ 1 179.0855 -0.25 + 181.1009 C14H13+ 1 181.1012 -1.67 + 183.0802 C13H11O+ 1 183.0804 -1.08 + 183.1165 C14H15+ 1 183.1168 -2.04 + 185.0956 C13H13O+ 1 185.0961 -2.53 + 185.1323 C14H17+ 1 185.1325 -1.17 + 187.1113 C13H15O+ 1 187.1117 -2.4 + 187.148 C14H19+ 1 187.1481 -0.65 + 189.1269 C13H17O+ 1 189.1274 -2.83 + 191.0857 C15H11+ 1 191.0855 0.68 + 193.1012 C15H13+ 1 193.1012 0.38 + 195.1164 C15H15+ 1 195.1168 -2.03 + 197.0957 C14H13O+ 1 197.0961 -1.94 + 197.1322 C15H17+ 1 197.1325 -1.36 + 199.1115 C14H15O+ 1 199.1117 -1.21 + 199.1477 C15H19+ 1 199.1481 -1.94 + 201.127 C14H17O+ 1 201.1274 -1.71 + 201.1634 C15H21+ 1 201.1638 -1.9 + 203.1427 C14H19O+ 1 203.143 -1.81 + 205.1013 C16H13+ 1 205.1012 0.78 + 206.1091 C16H14+ 1 206.109 0.64 + 207.1163 C16H15+ 1 207.1168 -2.37 + 209.0954 C15H13O+ 1 209.0961 -3.52 + 209.1321 C16H17+ 1 209.1325 -1.74 + 211.1114 C15H15O+ 1 211.1117 -1.8 + 211.1475 C16H19+ 1 211.1481 -2.78 + 213.1271 C15H17O+ 1 213.1274 -1.33 + 213.1636 C16H21+ 1 213.1638 -0.87 + 215.1426 C15H19O+ 1 215.143 -2.08 + 217.158 C15H21O+ 1 217.1587 -3.09 + 219.1174 C17H15+ 1 219.1168 2.55 + 219.1741 C15H23O+ 1 219.1743 -1.23 + 221.1319 C17H17+ 1 221.1325 -2.56 + 223.1115 C16H15O+ 1 223.1117 -0.91 + 223.1476 C17H19+ 1 223.1481 -2.18 + 225.1272 C16H17O+ 1 225.1274 -1.02 + 225.1633 C17H21+ 1 225.1638 -2.21 + 227.1431 C16H19O+ 1 227.143 0.35 + 229.1583 C16H21O+ 1 229.1587 -1.7 + 230.1664 C16H22O+ 1 230.1665 -0.36 + 231.1739 C16H23O+ 1 231.1743 -1.94 + 233.1315 C18H17+ 1 233.1325 -4.11 + 235.1477 C18H19+ 1 235.1481 -1.99 + 237.1265 C17H17O+ 1 237.1274 -3.59 + 237.1637 C18H21+ 1 237.1638 -0.41 + 239.1425 C17H19O+ 1 239.143 -2.07 + 241.158 C17H21O+ 1 241.1587 -2.99 + 243.174 C17H23O+ 1 243.1743 -1.44 + 247.147 C19H19+ 1 247.1481 -4.57 + 249.1636 C19H21+ 1 249.1638 -0.79 + 251.1431 C18H19O+ 1 251.143 0.3 + 251.1785 C19H23+ 1 251.1794 -3.62 + 253.1582 C18H21O+ 1 253.1587 -1.98 + 264.1498 C19H20O+ 1 264.1509 -4.02 + 265.1584 C19H21O+ 1 265.1587 -1.17 + 265.1952 C20H25+ 1 265.1951 0.29 + 267.1734 C19H23O+ 1 267.1743 -3.55 + 269.1904 C19H25O+ 1 269.19 1.36 + 275.1792 C21H23+ 1 275.1794 -0.88 + 293.1893 C21H25O+ 1 293.19 -2.28 +PK$NUM_PEAK: 117 +PK$PEAK: m/z int. rel.int. + 67.0539 11470.5 68 + 69.0696 5097 30 + 79.054 20962.3 125 + 81.0333 51450 309 + 81.0697 20868.5 125 + 83.0489 52007.9 312 + 91.054 24162.2 145 + 93.0697 26048.4 156 + 95.0489 6495.4 39 + 95.0853 29761.4 178 + 97.0648 6990.8 41 + 105.0331 5603.4 33 + 105.0697 28115.6 168 + 107.0489 40104.4 240 + 107.0854 20385.5 122 + 109.0645 166337.5 999 + 109.101 14220.3 85 + 117.0697 20069.5 120 + 119.0491 2390.7 14 + 119.0853 39480.1 237 + 121.0645 20672.1 124 + 121.101 19562.6 117 + 123.0801 13276.4 79 + 129.0697 24620.4 147 + 131.0491 2430.8 14 + 131.0853 35852.5 215 + 133.0645 31296.3 187 + 133.1009 29748.2 178 + 135.0802 47032.9 282 + 135.1165 9090.4 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00000000000..9d5c926faf0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221913D9F1PH.txt @@ -0,0 +1,235 @@ +ACCESSION: MSBNK-UFZ-WANA221913D9F1PH +RECORD_TITLE: Gestoden; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Gestoden +CH$NAME: Gestodene +CH$NAME: (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26O2 +CH$EXACT_MASS: 310.193280072 +CH$SMILES: [H][C@@]12C=C[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] +CH$IUPAC: InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 60282-87-3 +CH$LINK: CHEBI 135323 +CH$LINK: KEGG D04316 +CH$LINK: PUBCHEM CID:3033968 +CH$LINK: INCHIKEY SIGSPDASOTUPFS-XUDSTZEESA-N +CH$LINK: CHEMSPIDER 2298532 +CH$LINK: COMPTOX DTXSID6046478 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.298 min +MS$FOCUSED_ION: BASE_PEAK 311.2006 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.2006 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12725767 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a59-2910000000-f693c2cfc41cbcdd8605 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.054 C6H7+ 1 79.0542 -2.54 + 81.0332 C5H5O+ 1 81.0335 -2.99 + 81.0696 C6H9+ 1 81.0699 -3.56 + 83.0489 C5H7O+ 1 83.0491 -3.07 + 91.054 C7H7+ 1 91.0542 -2.82 + 93.0696 C7H9+ 1 93.0699 -2.44 + 95.049 C6H7O+ 1 95.0491 -1.37 + 95.0853 C7H11+ 1 95.0855 -2.91 + 97.0646 C6H9O+ 1 97.0648 -1.84 + 105.0333 C7H5O+ 1 105.0335 -2.16 + 105.0695 C8H9+ 1 105.0699 -3.11 + 107.0489 C7H7O+ 1 107.0491 -2.49 + 107.0853 C8H11+ 1 107.0855 -2.57 + 109.0645 C7H9O+ 1 109.0648 -2.87 + 109.1009 C8H13+ 1 109.1012 -2.53 + 115.0538 C9H7+ 1 115.0542 -3.93 + 117.0696 C9H9+ 1 117.0699 -2.68 + 119.0488 C8H7O+ 1 119.0491 -2.82 + 119.0852 C9H11+ 1 119.0855 -2.57 + 121.0644 C8H9O+ 1 121.0648 -2.97 + 121.1008 C9H13+ 1 121.1012 -2.91 + 123.08 C8H11O+ 1 123.0804 -3.3 + 128.0615 C10H8+ 1 128.0621 -4.63 + 129.0695 C10H9+ 1 129.0699 -2.7 + 131.0489 C9H7O+ 1 131.0491 -1.66 + 131.0852 C10H11+ 1 131.0855 -2.42 + 133.0645 C9H9O+ 1 133.0648 -2.32 + 133.1009 C10H13+ 1 133.1012 -2.27 + 135.08 C9H11O+ 1 135.0804 -3.07 + 135.1164 C10H15+ 1 135.1168 -3.02 + 137.0958 C9H13O+ 1 137.0961 -2.04 + 141.0694 C11H9+ 1 141.0699 -3.38 + 142.0772 C11H10+ 1 142.0777 -3.57 + 143.0851 C11H11+ 1 143.0855 -3.01 + 145.0643 C10H9O+ 1 145.0648 -3.12 + 145.1008 C11H13+ 1 145.1012 -2.66 + 147.08 C10H11O+ 1 147.0804 -2.98 + 147.1164 C11H15+ 1 147.1168 -3.14 + 149.0956 C10H13O+ 1 149.0961 -3.15 + 149.1324 C11H17+ 1 149.1325 -0.65 + 154.077 C12H10+ 1 154.0777 -4.24 + 155.0852 C12H11+ 1 155.0855 -2.26 + 156.0932 C12H12+ 1 156.0934 -1.27 + 157.065 C11H9O+ 1 157.0648 1.31 + 157.1008 C12H13+ 1 157.1012 -2.43 + 159.0801 C11H11O+ 1 159.0804 -2.46 + 159.1165 C12H15+ 1 159.1168 -1.94 + 161.0958 C11H13O+ 1 161.0961 -1.68 + 161.1321 C12H17+ 1 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133 + 185.0953 3230.3 31 + 185.1323 7840.6 76 + 187.1114 5039.4 49 + 187.1474 2102 20 + 189.127 2416 23 + 193.1007 2039.7 19 + 195.1159 5302.7 51 + 197.1322 4871.4 47 + 199.1108 2981.1 29 + 199.1475 2134 20 + 201.127 15418.8 150 + 201.1632 3932.7 38 + 203.1424 1850.3 18 + 207.1167 1825.6 17 + 209.096 1285.8 12 + 209.1317 4244.9 41 + 211.1481 2187.7 21 + 213.1263 1604.9 15 + 213.1636 5416.5 52 + 215.1428 1660.1 16 + 219.1166 2223.5 21 + 221.1322 1326.2 12 + 223.1121 2203.5 21 + 223.1478 4008.3 39 + 225.1631 4287.8 41 + 230.1661 2176.5 21 + 231.1737 4317.7 42 + 235.1484 2196.9 21 + 243.1739 4782.3 46 + 251.18 1801.7 17 + 273.1648 1119.9 10 + 293.189 2117.9 20 +// diff --git a/UFZ/MSBNK-UFZ-WANA2219155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2219155BE0PH.txt new file mode 100644 index 00000000000..85c2745f250 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2219155BE0PH.txt @@ -0,0 +1,181 @@ +ACCESSION: MSBNK-UFZ-WANA2219155BE0PH +RECORD_TITLE: Gestoden; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Gestoden +CH$NAME: Gestodene +CH$NAME: (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26O2 +CH$EXACT_MASS: 310.193280072 +CH$SMILES: [H][C@@]12C=C[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] +CH$IUPAC: InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 60282-87-3 +CH$LINK: CHEBI 135323 +CH$LINK: KEGG D04316 +CH$LINK: PUBCHEM CID:3033968 +CH$LINK: INCHIKEY SIGSPDASOTUPFS-XUDSTZEESA-N +CH$LINK: CHEMSPIDER 2298532 +CH$LINK: COMPTOX DTXSID6046478 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.298 min +MS$FOCUSED_ION: BASE_PEAK 311.2006 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.2006 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12725767 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a59-2900000000-ff8be40e4c52df4842e5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -3.27 + 69.0697 C5H9+ 1 69.0699 -1.96 + 79.054 C6H7+ 1 79.0542 -2.34 + 81.0333 C5H5O+ 1 81.0335 -2.05 + 81.0697 C6H9+ 1 81.0699 -2.34 + 83.049 C5H7O+ 1 83.0491 -1.96 + 91.0541 C7H7+ 1 91.0542 -1.56 + 93.0697 C7H9+ 1 93.0699 -1.95 + 95.0489 C6H7O+ 1 95.0491 -2.98 + 95.0853 C7H11+ 1 95.0855 -2.66 + 97.0647 C6H9O+ 1 97.0648 -0.82 + 103.0543 C8H7+ 1 103.0542 0.39 + 105.0333 C7H5O+ 1 105.0335 -1.51 + 105.0697 C8H9+ 1 105.0699 -1.66 + 107.049 C7H7O+ 1 107.0491 -1.63 + 107.0853 C8H11+ 1 107.0855 -2.21 + 109.0646 C7H9O+ 1 109.0648 -1.96 + 109.1011 C8H13+ 1 109.1012 -0.99 + 115.0542 C9H7+ 1 115.0542 -0.29 + 117.0696 C9H9+ 1 117.0699 -2.03 + 119.0496 C8H7O+ 1 119.0491 3.52 + 119.0853 C9H11+ 1 119.0855 -1.55 + 121.0645 C8H9O+ 1 121.0648 -2.34 + 121.101 C9H13+ 1 121.1012 -1.71 + 123.0802 C8H11O+ 1 123.0804 -1.56 + 128.0616 C10H8+ 1 128.0621 -3.68 + 129.0696 C10H9+ 1 129.0699 -1.99 + 131.0487 C9H7O+ 1 131.0491 -3.4 + 131.0853 C10H11+ 1 131.0855 -1.72 + 133.0645 C9H9O+ 1 133.0648 -2.09 + 133.1009 C10H13+ 1 133.1012 -1.81 + 135.0803 C9H11O+ 1 135.0804 -1.15 + 135.1165 C10H15+ 1 135.1168 -2.23 + 141.0698 C11H9+ 1 141.0699 -0.89 + 142.0775 C11H10+ 1 142.0777 -1.42 + 143.0853 C11H11+ 1 143.0855 -1.31 + 145.0642 C10H9O+ 1 145.0648 -4.39 + 145.1011 C11H13+ 1 145.1012 -0.87 + 147.0803 C10H11O+ 1 147.0804 -1.22 + 147.1165 C11H15+ 1 147.1168 -2.52 + 149.096 C10H13O+ 1 149.0961 -0.9 + 153.0697 C12H9+ 1 153.0699 -0.97 + 154.0773 C12H10+ 1 154.0777 -2.66 + 155.0852 C12H11+ 1 155.0855 -2.35 + 156.0933 C12H12+ 1 156.0934 -0.39 + 157.0641 C11H9O+ 1 157.0648 -4.52 + 157.1009 C12H13+ 1 157.1012 -2.05 + 159.0801 C11H11O+ 1 159.0804 -2.36 + 159.1165 C12H15+ 1 159.1168 -2.32 + 161.0959 C11H13O+ 1 161.0961 -1.21 + 161.1321 C12H17+ 1 161.1325 -2.4 + 163.1119 C11H15O+ 1 163.1117 0.67 + 165.0698 C13H9+ 1 165.0699 -0.7 + 167.0854 C13H11+ 1 167.0855 -0.79 + 168.0928 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new file mode 100644 index 00000000000..55b97cd0ffd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2219213166PH.txt @@ -0,0 +1,191 @@ +ACCESSION: MSBNK-UFZ-WANA2219213166PH +RECORD_TITLE: Gestoden; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Gestoden +CH$NAME: Gestodene +CH$NAME: (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26O2 +CH$EXACT_MASS: 310.193280072 +CH$SMILES: [H][C@@]12C=C[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] +CH$IUPAC: InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 60282-87-3 +CH$LINK: CHEBI 135323 +CH$LINK: KEGG D04316 +CH$LINK: PUBCHEM CID:3033968 +CH$LINK: INCHIKEY SIGSPDASOTUPFS-XUDSTZEESA-N +CH$LINK: CHEMSPIDER 2298532 +CH$LINK: COMPTOX DTXSID6046478 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.320 min +MS$FOCUSED_ION: BASE_PEAK 289.2162 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.2006 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: 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4131.9 31 + 166.0769 3576.2 26 + 167.0849 7826.9 58 + 168.0928 4336.7 32 + 169.1009 7152.2 53 + 171.0807 2252.4 16 + 171.1165 7738.6 58 + 173.0954 4393.2 32 + 173.132 4713 35 + 175.1115 2112.8 15 + 179.0849 3548.5 26 + 181.1007 7134.6 53 + 183.1164 4904.9 36 + 185.0957 1681.9 12 + 185.1319 2025.4 15 + 191.0852 1409.7 10 + 193.1012 2564.3 19 + 195.1163 1896.5 14 + 197.1317 1883.2 14 + 199.1121 1555.8 11 + 201.1268 9371.8 70 + 209.133 1453.3 10 +// diff --git a/UFZ/MSBNK-UFZ-WANA2219237762PH.txt b/UFZ/MSBNK-UFZ-WANA2219237762PH.txt new file mode 100644 index 00000000000..d3720221fce --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2219237762PH.txt @@ -0,0 +1,161 @@ +ACCESSION: MSBNK-UFZ-WANA2219237762PH +RECORD_TITLE: Gestoden; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Gestoden +CH$NAME: Gestodene +CH$NAME: (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26O2 +CH$EXACT_MASS: 310.193280072 +CH$SMILES: [H][C@@]12C=C[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] +CH$IUPAC: InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 60282-87-3 +CH$LINK: CHEBI 135323 +CH$LINK: KEGG D04316 +CH$LINK: PUBCHEM CID:3033968 +CH$LINK: INCHIKEY SIGSPDASOTUPFS-XUDSTZEESA-N +CH$LINK: CHEMSPIDER 2298532 +CH$LINK: COMPTOX DTXSID6046478 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.320 min +MS$FOCUSED_ION: BASE_PEAK 289.2162 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.2006 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9641104 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a5c-4900000000-685465b84f17c4d6f2b3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0382 C6H5+ 1 77.0386 -4.57 + 79.0539 C6H7+ 1 79.0542 -3.83 + 81.0332 C5H5O+ 1 81.0335 -3.69 + 81.0696 C6H9+ 1 81.0699 -3.33 + 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+ 181.1004 2740.7 45 + 183.1163 1433.2 23 + 193.1015 1417.1 23 + 197.1324 1005.5 16 + 201.1271 2456.8 40 +// diff --git a/UFZ/MSBNK-UFZ-WANA221925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA221925AF82PH.txt new file mode 100644 index 00000000000..578b9c4cc4e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA221925AF82PH.txt @@ -0,0 +1,135 @@ +ACCESSION: MSBNK-UFZ-WANA221925AF82PH +RECORD_TITLE: Gestoden; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Gestoden +CH$NAME: Gestodene +CH$NAME: (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26O2 +CH$EXACT_MASS: 310.193280072 +CH$SMILES: [H][C@@]12C=C[C@@](O)(C#C)[C@@]1(CC)CC[C@]1([H])[C@@]3([H])CCC(=O)C=C3CC[C@@]21[H] +CH$IUPAC: InChI=1S/C21H26O2/c1-3-20-11-9-17-16-8-6-15(22)13-14(16)5-7-18(17)19(20)10-12-21(20,23)4-2/h2,10,12-13,16-19,23H,3,5-9,11H2,1H3/t16-,17+,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 60282-87-3 +CH$LINK: CHEBI 135323 +CH$LINK: KEGG D04316 +CH$LINK: PUBCHEM CID:3033968 +CH$LINK: INCHIKEY SIGSPDASOTUPFS-XUDSTZEESA-N +CH$LINK: CHEMSPIDER 2298532 +CH$LINK: COMPTOX DTXSID6046478 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.320 min +MS$FOCUSED_ION: BASE_PEAK 289.2162 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.2006 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9641104 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a7l-5900000000-0296554a4b2d92731fbf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0382 C6H5+ 1 77.0386 -4.37 + 79.0539 C6H7+ 1 79.0542 -3.93 + 81.0332 C5H5O+ 1 81.0335 -3.79 + 81.0696 C6H9+ 1 81.0699 -3.89 + 83.0488 C5H7O+ 1 83.0491 -3.86 + 91.0539 C7H7+ 1 91.0542 -3.42 + 93.0695 C7H9+ 1 93.0699 -3.69 + 95.0488 C6H7O+ 1 95.0491 -3.38 + 95.0852 C7H11+ 1 95.0855 -3.63 + 103.0538 C8H7+ 1 103.0542 -4 + 105.0332 C7H5O+ 1 105.0335 -2.76 + 105.0695 C8H9+ 1 105.0699 -3.93 + 107.0488 C7H7O+ 1 107.0491 -3.21 + 107.0853 C8H11+ 1 107.0855 -2.51 + 109.0644 C7H9O+ 1 109.0648 -3.58 + 115.0538 C9H7+ 1 115.0542 -3.78 + 116.0616 C9H8+ 1 116.0621 -3.62 + 117.0695 C9H9+ 1 117.0699 -3.2 + 119.085 C9H11+ 1 119.0855 -4.05 + 123.0801 C8H11O+ 1 123.0804 -3.1 + 128.0616 C10H8+ 1 128.0621 -3.18 + 129.0694 C10H9+ 1 129.0699 -3.51 + 131.085 C10H11+ 1 131.0855 -3.69 + 133.101 C10H13+ 1 133.1012 -1.67 + 135.08 C9H11O+ 1 135.0804 -3.5 + 141.0694 C11H9+ 1 141.0699 -3.13 + 142.0773 C11H10+ 1 142.0777 -3.12 + 143.0853 C11H11+ 1 143.0855 -1.39 + 144.0928 C11H12+ 1 144.0934 -3.61 + 145.0644 C10H9O+ 1 145.0648 -2.79 + 145.1007 C11H13+ 1 145.1012 -3.06 + 153.0692 C12H9+ 1 153.0699 -4.15 + 154.0772 C12H10+ 1 154.0777 -3.54 + 155.0852 C12H11+ 1 155.0855 -2.24 + 157.0645 C11H9O+ 1 157.0648 -2.08 + 157.1007 C12H13+ 1 157.1012 -2.81 + 159.0804 C11H11O+ 1 159.0804 0.05 + 165.0696 C13H9+ 1 165.0699 -1.56 + 166.0781 C13H10+ 1 166.0777 2.4 + 167.0853 C13H11+ 1 167.0855 -1.54 + 171.117 C13H15+ 1 171.1168 0.93 + 179.0847 C14H11+ 1 179.0855 -4.74 + 183.1165 C14H15+ 1 183.1168 -1.95 + 193.1006 C15H13+ 1 193.1012 -3.15 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 77.0382 4709.8 126 + 79.0539 21194.8 571 + 81.0332 12929.3 348 + 81.0696 19264.2 519 + 83.0488 17225.6 464 + 91.0539 31352.8 845 + 93.0695 9235.7 249 + 95.0488 1822.9 49 + 95.0852 2551.9 68 + 103.0538 4125.6 111 + 105.0332 5632.6 151 + 105.0695 17417.5 469 + 107.0488 9114.5 245 + 107.0853 2881 77 + 109.0644 37048.4 999 + 115.0538 7996.5 215 + 116.0616 2333 62 + 117.0695 9826.1 264 + 119.085 6308.3 170 + 123.0801 1343.7 36 + 128.0616 8470.9 228 + 129.0694 9916.6 267 + 131.085 6528.3 176 + 133.101 1986.6 53 + 135.08 1598 43 + 141.0694 6877.9 185 + 142.0773 3511.2 94 + 143.0853 3622.2 97 + 144.0928 1568.5 42 + 145.0644 1521 41 + 145.1007 2024.8 54 + 153.0692 4916.8 132 + 154.0772 2407.5 64 + 155.0852 4486.7 120 + 157.0645 1682.9 45 + 157.1007 1940.1 52 + 159.0804 1487.3 40 + 165.0696 3768.9 101 + 166.0781 1008.4 27 + 167.0853 3759.6 101 + 171.117 1014.6 27 + 179.0847 1821 49 + 183.1165 1889.7 50 + 193.1006 1766.1 47 +// diff --git a/UFZ/MSBNK-UFZ-WANA222211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA222211C9CFPH.txt new file mode 100644 index 00000000000..7bab48a66de --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA222211C9CFPH.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-UFZ-WANA222211C9CFPH +RECORD_TITLE: Bethamethasone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bethamethasone +CH$NAME: Betamethasone +CH$NAME: (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H29FO5 +CH$EXACT_MASS: 392.199902248 +CH$SMILES: [H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 +CH$LINK: CAS 50-02-2 +CH$LINK: CHEBI 3077 +CH$LINK: KEGG C06848 +CH$LINK: PUBCHEM CID:9782 +CH$LINK: INCHIKEY UREBDLICKHMUKA-DVTGEIKXSA-N +CH$LINK: CHEMSPIDER 9399 +CH$LINK: COMPTOX DTXSID3022667 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.440 min +MS$FOCUSED_ION: BASE_PEAK 393.207 +MS$FOCUSED_ION: PRECURSOR_M/Z 393.2072 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11890558 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dr-0890000000-4077dd4d8285d6575272 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0859 C7H11+ 1 95.0855 4.08 + 121.065 C8H9O+ 1 121.0648 1.38 + 121.1014 C9H13+ 1 121.1012 1.88 + 147.0807 C10H11O+ 1 147.0804 1.69 + 171.0807 C12H11O+ 2 171.0804 1.7 + 173.0964 C12H13O+ 2 173.0961 1.87 + 185.0962 C13H13O+ 1 185.0961 0.36 + 197.0968 C14H13O+ 2 197.0961 3.63 + 209.0966 C15H13O+ 2 209.0961 2.25 + 211.1116 C15H15O+ 1 211.1117 -0.72 + 215.1074 C14H15O2+ 2 215.1067 3.5 + 223.1128 C13H16FO2+ 2 223.1129 -0.56 + 225.1279 C16H17O+ 2 225.1274 2.37 + 235.1118 C17H15O+ 2 235.1117 0.45 + 237.1272 C17H17O+ 1 237.1274 -0.63 + 239.1433 C17H19O+ 2 239.143 1.18 + 249.1271 C18H17O+ 1 249.1274 -1.36 + 277.1585 C17H22FO2+ 2 277.1598 -4.74 + 279.1742 C20H23O+ 2 279.1743 -0.49 + 289.1611 C18H22FO2+ 1 289.1598 4.48 + 291.174 C21H23O+ 2 291.1743 -1.05 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 95.0859 1990.8 158 + 121.065 5544.6 440 + 121.1014 1423.4 113 + 147.0807 5249.6 417 + 171.0807 12570.7 999 + 173.0964 2275.5 180 + 185.0962 2132.9 169 + 197.0968 3489.1 277 + 209.0966 1316.2 104 + 211.1116 2660.7 211 + 215.1074 1120.6 89 + 223.1128 3988 316 + 225.1279 1931.1 153 + 235.1118 2672.4 212 + 237.1272 5349.9 425 + 239.1433 6455.5 513 + 249.1271 1883.8 149 + 277.1585 2424.9 192 + 279.1742 3914.6 311 + 289.1611 1102.4 87 + 291.174 1490.1 118 +// diff --git a/UFZ/MSBNK-UFZ-WANA222213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA222213D9F1PH.txt new file mode 100644 index 00000000000..512cd991093 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA222213D9F1PH.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-UFZ-WANA222213D9F1PH +RECORD_TITLE: Bethamethasone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bethamethasone +CH$NAME: Betamethasone +CH$NAME: (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H29FO5 +CH$EXACT_MASS: 392.199902248 +CH$SMILES: [H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 +CH$LINK: CAS 50-02-2 +CH$LINK: CHEBI 3077 +CH$LINK: KEGG C06848 +CH$LINK: PUBCHEM CID:9782 +CH$LINK: INCHIKEY UREBDLICKHMUKA-DVTGEIKXSA-N +CH$LINK: CHEMSPIDER 9399 +CH$LINK: COMPTOX DTXSID3022667 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.440 min +MS$FOCUSED_ION: BASE_PEAK 393.207 +MS$FOCUSED_ION: PRECURSOR_M/Z 393.2072 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11890558 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0960000000-a837b91d0e22707294f6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0859 C7H11+ 1 95.0855 3.83 + 121.065 C8H9O+ 1 121.0648 1.89 + 121.1014 C9H13+ 1 121.1012 1.5 + 147.0808 C10H11O+ 1 147.0804 2.2 + 171.0806 C12H11O+ 1 171.0804 1.17 + 173.0962 C12H13O+ 1 173.0961 0.64 + 185.0964 C13H13O+ 2 185.0961 1.92 + 197.0966 C14H13O+ 2 197.0961 2.63 + 209.0963 C15H13O+ 2 209.0961 0.79 + 211.1124 C15H15O+ 2 211.1117 2.9 + 222.1045 C13H15FO2+ 2 222.1051 -2.7 + 223.1124 C13H16FO2+ 2 223.1129 -2.2 + 225.1276 C16H17O+ 2 225.1274 0.74 + 235.112 C17H15O+ 2 235.1117 1.17 + 237.1277 C17H17O+ 2 237.1274 1.17 + 239.1431 C17H19O+ 2 239.143 0.1 + 248.1198 C18H16O+ 2 248.1196 0.84 + 261.1268 C19H17O+ 1 261.1274 -2.16 + 263.1428 C19H19O+ 1 263.143 -0.97 + 277.1601 C17H22FO2+ 1 277.1598 1.1 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 95.0859 2212.8 122 + 121.065 7382 407 + 121.1014 1381.5 76 + 147.0808 7166.1 395 + 171.0806 18098.9 999 + 173.0962 2120.1 117 + 185.0964 2966.3 163 + 197.0966 6013.1 331 + 209.0963 2154.3 118 + 211.1124 3901.2 215 + 222.1045 1777.1 98 + 223.1124 3874.5 213 + 225.1276 1699.4 93 + 235.112 2823.7 155 + 237.1277 4182.2 230 + 239.1431 3600.3 198 + 248.1198 1240.1 68 + 261.1268 1374.2 75 + 263.1428 2352.1 129 + 277.1601 1363.5 75 +// diff --git a/UFZ/MSBNK-UFZ-WANA2222155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2222155BE0PH.txt new file mode 100644 index 00000000000..3488a8ad032 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2222155BE0PH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA2222155BE0PH +RECORD_TITLE: Bethamethasone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bethamethasone +CH$NAME: Betamethasone +CH$NAME: (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H29FO5 +CH$EXACT_MASS: 392.199902248 +CH$SMILES: [H][C@@]12C[C@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C22H29FO5/c1-12-8-16-15-5-4-13-9-14(25)6-7-19(13,2)21(15,23)17(26)10-20(16,3)22(12,28)18(27)11-24/h6-7,9,12,15-17,24,26,28H,4-5,8,10-11H2,1-3H3/t12-,15-,16-,17-,19-,20-,21-,22-/m0/s1 +CH$LINK: CAS 50-02-2 +CH$LINK: CHEBI 3077 +CH$LINK: KEGG C06848 +CH$LINK: PUBCHEM CID:9782 +CH$LINK: INCHIKEY UREBDLICKHMUKA-DVTGEIKXSA-N +CH$LINK: CHEMSPIDER 9399 +CH$LINK: COMPTOX DTXSID3022667 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.440 min +MS$FOCUSED_ION: BASE_PEAK 393.207 +MS$FOCUSED_ION: PRECURSOR_M/Z 393.2072 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11890558 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0930000000-eda9acbb65ea92d433ac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0649 C8H9O+ 1 121.0648 1 + 147.0811 C10H11O+ 2 147.0804 4.59 + 171.0807 C12H11O+ 1 171.0804 1.44 + 197.0961 C14H13O+ 1 197.0961 0.07 + 209.0967 C15H13O+ 2 209.0961 2.68 + 211.1124 C15H15O+ 2 211.1117 3.19 + 222.1051 C13H15FO2+ 1 222.1051 0.18 + 235.1117 C17H15O+ 1 235.1117 -0.26 + 248.1186 C18H16O+ 1 248.1196 -4.08 + 289.1589 C18H22FO2+ 2 289.1598 -3.22 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 121.0649 5083.8 599 + 147.0811 2970.8 350 + 171.0807 8469.7 999 + 197.0961 2189.9 258 + 209.0967 1399.1 165 + 211.1124 1038 122 + 222.1051 1581.6 186 + 235.1117 1801.4 212 + 248.1186 1062.4 125 + 289.1589 933.9 110 +// diff --git a/UFZ/MSBNK-UFZ-WANA222301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA222301AD6CPH.txt new file mode 100644 index 00000000000..4a14dbaf365 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA222301AD6CPH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA222301AD6CPH +RECORD_TITLE: Prednisone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prednisone +CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26O5 +CH$EXACT_MASS: 358.178023932 +CH$SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-03-2 +CH$LINK: CHEBI 8382 +CH$LINK: KEGG C07370 +CH$LINK: LIPIDMAPS LMST02030180 +CH$LINK: PUBCHEM CID:5865 +CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: CHEMSPIDER 5656 +CH$LINK: COMPTOX DTXSID4021185 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.464 min +MS$FOCUSED_ION: BASE_PEAK 359.1856 +MS$FOCUSED_ION: PRECURSOR_M/Z 359.1853 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19658242 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0009000000-36fb397471d45b6a341f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.0808 C10H11O+ 1 147.0804 2.51 + 341.1741 C21H25O4+ 1 341.1747 -1.98 + 359.1841 C21H27O5+ 1 359.1853 -3.24 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 147.0808 1278.3 21 + 341.1741 9573 162 + 359.1841 58758.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA222303B085PH.txt b/UFZ/MSBNK-UFZ-WANA222303B085PH.txt new file mode 100644 index 00000000000..ab7c65ccb2a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA222303B085PH.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-UFZ-WANA222303B085PH +RECORD_TITLE: Prednisone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prednisone +CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26O5 +CH$EXACT_MASS: 358.178023932 +CH$SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-03-2 +CH$LINK: CHEBI 8382 +CH$LINK: KEGG C07370 +CH$LINK: LIPIDMAPS LMST02030180 +CH$LINK: PUBCHEM CID:5865 +CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: CHEMSPIDER 5656 +CH$LINK: COMPTOX DTXSID4021185 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.464 min +MS$FOCUSED_ION: BASE_PEAK 359.1856 +MS$FOCUSED_ION: PRECURSOR_M/Z 359.1853 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19658242 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4m-0269000000-803e502e749cf552fa10 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0699 C7H9+ 1 93.0699 0.02 + 135.0802 C9H11O+ 1 135.0804 -1.84 + 137.0959 C9H13O+ 1 137.0961 -1.72 + 147.0804 C10H11O+ 1 147.0804 -0.61 + 159.0804 C11H11O+ 1 159.0804 -0.55 + 161.0966 C11H13O+ 1 161.0961 3.44 + 171.0798 C12H11O+ 1 171.0804 -3.74 + 173.0958 C12H13O+ 1 173.0961 -1.65 + 181.0858 C10H13O3+ 1 181.0859 -0.51 + 197.0962 C14H13O+ 1 197.0961 0.8 + 209.0956 C15H13O+ 1 209.0961 -2.54 + 213.1271 C15H17O+ 1 213.1274 -1.38 + 225.1279 C16H17O+ 1 225.1274 2.4 + 237.1275 C17H17O+ 1 237.1274 0.27 + 239.1072 C16H15O2+ 1 239.1067 2.48 + 239.1433 C17H19O+ 1 239.143 1.23 + 253.1222 C17H17O2+ 1 253.1223 -0.6 + 255.1388 C17H19O2+ 1 255.138 3.25 + 261.1274 C19H17O+ 1 261.1274 -0.15 + 263.1428 C19H19O+ 1 263.143 -0.94 + 265.1585 C19H21O+ 1 265.1587 -0.69 + 267.1377 C18H19O2+ 1 267.138 -0.98 + 277.1588 C20H21O+ 1 277.1587 0.38 + 281.1534 C19H21O2+ 1 281.1536 -0.89 + 283.1696 C19H23O2+ 1 283.1693 1.38 + 293.1542 C20H21O2+ 1 293.1536 2.09 + 295.1687 C20H23O2+ 1 295.1693 -1.74 + 305.1531 C21H21O2+ 1 305.1536 -1.55 + 311.1641 C20H23O3+ 1 311.1642 -0.09 + 313.1798 C20H25O3+ 1 313.1798 -0.08 + 323.1638 C21H23O3+ 1 323.1642 -1.04 + 341.1745 C21H25O4+ 1 341.1747 -0.73 + 359.1851 C21H27O5+ 1 359.1853 -0.52 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 93.0699 1441.8 55 + 135.0802 1769.6 68 + 137.0959 1407.3 54 + 147.0804 10464.9 404 + 159.0804 1758.2 68 + 161.0966 1241.6 48 + 171.0798 2190.4 84 + 173.0958 1772.9 68 + 181.0858 2011.7 77 + 197.0962 2293 88 + 209.0956 1020.3 39 + 213.1271 2098.1 81 + 225.1279 1422.3 55 + 237.1275 6675.2 258 + 239.1072 2421.6 93 + 239.1433 1134.4 43 + 253.1222 2087 80 + 255.1388 1292.2 49 + 261.1274 1668 64 + 263.1428 1937.1 74 + 265.1585 6300.5 243 + 267.1377 8347 322 + 277.1588 3303.3 127 + 281.1534 1774.1 68 + 283.1696 2090.2 80 + 293.1542 1892.3 73 + 295.1687 11369.9 439 + 305.1531 5632.7 217 + 311.1641 2084 80 + 313.1798 14118.8 546 + 323.1638 10835.6 419 + 341.1745 25828.1 999 + 359.1851 23832.2 921 +// diff --git a/UFZ/MSBNK-UFZ-WANA222305070APH.txt b/UFZ/MSBNK-UFZ-WANA222305070APH.txt new file mode 100644 index 00000000000..1984452c893 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA222305070APH.txt @@ -0,0 +1,141 @@ +ACCESSION: MSBNK-UFZ-WANA222305070APH +RECORD_TITLE: Prednisone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prednisone +CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26O5 +CH$EXACT_MASS: 358.178023932 +CH$SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-03-2 +CH$LINK: CHEBI 8382 +CH$LINK: KEGG C07370 +CH$LINK: LIPIDMAPS LMST02030180 +CH$LINK: PUBCHEM CID:5865 +CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: CHEMSPIDER 5656 +CH$LINK: COMPTOX DTXSID4021185 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.464 min +MS$FOCUSED_ION: BASE_PEAK 359.1856 +MS$FOCUSED_ION: PRECURSOR_M/Z 359.1853 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19658242 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kb-0592000000-ff56b81f0c9f5f6497b4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0701 C7H9+ 1 93.0699 2.15 + 119.0857 C9H11+ 1 119.0855 1.23 + 135.0806 C9H11O+ 1 135.0804 0.87 + 137.096 C9H13O+ 1 137.0961 -0.49 + 147.0806 C10H11O+ 1 147.0804 1.16 + 153.0913 C9H13O2+ 1 153.091 1.7 + 159.0808 C11H11O+ 1 159.0804 2.04 + 161.0962 C11H13O+ 1 161.0961 0.88 + 163.0756 C10H11O2+ 1 163.0754 1.49 + 171.0807 C12H11O+ 1 171.0804 1.61 + 173.0964 C12H13O+ 1 173.0961 1.52 + 181.0863 C10H13O3+ 1 181.0859 2.11 + 183.1022 C10H15O3+ 1 183.1016 3.52 + 187.0756 C12H11O2+ 1 187.0754 1.39 + 197.0963 C14H13O+ 1 197.0961 1.19 + 209.0962 C15H13O+ 1 209.0961 0.74 + 211.1118 C15H15O+ 1 211.1117 0.11 + 213.1278 C15H17O+ 1 213.1274 2.06 + 221.0951 C16H13O+ 1 221.0961 -4.48 + 223.1123 C16H15O+ 1 223.1117 2.54 + 225.1272 C16H17O+ 1 225.1274 -0.79 + 235.1113 C17H15O+ 1 235.1117 -1.68 + 237.1276 C17H17O+ 1 237.1274 0.91 + 239.1071 C16H15O2+ 1 239.1067 1.97 + 239.143 C17H19O+ 1 239.143 0.02 + 253.1226 C17H17O2+ 1 253.1223 1.02 + 253.159 C18H21O+ 1 253.1587 1.41 + 255.1381 C17H19O2+ 1 255.138 0.56 + 261.1277 C19H17O+ 1 261.1274 1.02 + 263.1432 C19H19O+ 1 263.143 0.45 + 265.159 C19H21O+ 1 265.1587 1.27 + 267.1381 C18H19O2+ 1 267.138 0.62 + 275.1433 C20H19O+ 1 275.143 0.82 + 277.1589 C20H21O+ 1 277.1587 0.82 + 279.138 C19H19O2+ 1 279.138 0.3 + 281.1538 C19H21O2+ 1 281.1536 0.74 + 283.1695 C19H23O2+ 1 283.1693 0.84 + 287.1424 C21H19O+ 1 287.143 -2.17 + 293.1533 C20H21O2+ 1 293.1536 -0.93 + 295.1693 C20H23O2+ 1 295.1693 0.01 + 297.1495 C19H21O3+ 1 297.1485 3.13 + 305.1535 C21H21O2+ 1 305.1536 -0.25 + 311.1647 C20H23O3+ 1 311.1642 1.77 + 313.1798 C20H25O3+ 1 313.1798 -0.08 + 323.1638 C21H23O3+ 1 323.1642 -1.23 + 341.1748 C21H25O4+ 1 341.1747 0.17 + 359.1841 C21H27O5+ 1 359.1853 -3.33 +PK$NUM_PEAK: 47 +PK$PEAK: m/z int. rel.int. + 93.0701 4505.3 140 + 119.0857 1804.8 56 + 135.0806 8937.6 279 + 137.096 1753.5 54 + 147.0806 31952.4 999 + 153.0913 4042.9 126 + 159.0808 8170.8 255 + 161.0962 5513.5 172 + 163.0756 2873.8 89 + 171.0807 12791.7 399 + 173.0964 6949.4 217 + 181.0863 3137.2 98 + 183.1022 3107 97 + 187.0756 5555.1 173 + 197.0963 10444 326 + 209.0962 2505.1 78 + 211.1118 1889.3 59 + 213.1278 5895.1 184 + 221.0951 1495 46 + 223.1123 2761.6 86 + 225.1272 3002.6 93 + 235.1113 2395.5 74 + 237.1276 18202.5 569 + 239.1071 3112.5 97 + 239.143 4876 152 + 253.1226 8965 280 + 253.159 4083.9 127 + 255.1381 11227 351 + 261.1277 4332.1 135 + 263.1432 10249.2 320 + 265.159 16728.8 523 + 267.1381 14840.1 463 + 275.1433 2226.5 69 + 277.1589 10988 343 + 279.138 1511.5 47 + 281.1538 5182.2 162 + 283.1695 1784.6 55 + 287.1424 2198.8 68 + 293.1533 4655.1 145 + 295.1693 19553.1 611 + 297.1495 2463.6 77 + 305.1535 10276.6 321 + 311.1647 2613.2 81 + 313.1798 12674.1 396 + 323.1638 11383.7 355 + 341.1748 14993.6 468 + 359.1841 2254.8 70 +// diff --git a/UFZ/MSBNK-UFZ-WANA222311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA222311C9CFPH.txt new file mode 100644 index 00000000000..64b2342fc49 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA222311C9CFPH.txt @@ -0,0 +1,157 @@ +ACCESSION: MSBNK-UFZ-WANA222311C9CFPH +RECORD_TITLE: Prednisone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prednisone +CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26O5 +CH$EXACT_MASS: 358.178023932 +CH$SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-03-2 +CH$LINK: CHEBI 8382 +CH$LINK: KEGG C07370 +CH$LINK: LIPIDMAPS LMST02030180 +CH$LINK: PUBCHEM CID:5865 +CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: CHEMSPIDER 5656 +CH$LINK: COMPTOX DTXSID4021185 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.457 min +MS$FOCUSED_ION: BASE_PEAK 359.1854 +MS$FOCUSED_ION: PRECURSOR_M/Z 359.1853 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19215970 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0072-0980000000-5b63a3640b52cbd1eaa5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0696 C7H9+ 1 93.0699 -2.94 + 95.0488 C6H7O+ 1 95.0491 -3.3 + 95.0853 C7H11+ 1 95.0855 -2.58 + 105.0695 C8H9+ 1 105.0699 -3.98 + 107.0853 C8H11+ 1 107.0855 -2.5 + 109.0645 C7H9O+ 1 109.0648 -2.52 + 111.0804 C7H11O+ 1 111.0804 -0.41 + 121.0645 C8H9O+ 1 121.0648 -2.08 + 123.0802 C8H11O+ 1 123.0804 -1.94 + 135.0801 C9H11O+ 1 135.0804 -2.51 + 139.0751 C8H11O2+ 1 139.0754 -1.96 + 147.0801 C10H11O+ 1 147.0804 -2.36 + 159.0801 C11H11O+ 1 159.0804 -2.46 + 161.0958 C11H13O+ 1 161.0961 -1.87 + 171.08 C12H11O+ 1 171.0804 -2.67 + 173.0957 C12H13O+ 1 173.0961 -2.45 + 183.081 C13H11O+ 1 183.0804 3 + 185.0953 C13H13O+ 1 185.0961 -4.43 + 187.0749 C12H11O2+ 1 187.0754 -2.43 + 187.1114 C13H15O+ 1 187.1117 -1.83 + 195.0805 C14H11O+ 1 195.0804 0.21 + 197.0958 C14H13O+ 1 197.0961 -1.4 + 199.1113 C14H15O+ 1 199.1117 -2.13 + 209.0955 C15H13O+ 1 209.0961 -2.64 + 211.1111 C15H15O+ 1 211.1117 -2.88 + 213.1273 C15H17O+ 1 213.1274 -0.33 + 221.096 C16H13O+ 1 221.0961 -0.59 + 223.1113 C16H15O+ 1 223.1117 -2.07 + 225.1271 C16H17O+ 1 225.1274 -1.36 + 227.1424 C16H19O+ 1 227.143 -2.81 + 235.1115 C17H15O+ 1 235.1117 -0.91 + 237.1268 C17H17O+ 1 237.1274 -2.62 + 239.1058 C16H15O2+ 1 239.1067 -3.44 + 239.1422 C17H19O+ 1 239.143 -3.67 + 249.1268 C18H17O+ 1 249.1274 -2.34 + 251.143 C18H19O+ 1 251.143 -0.24 + 253.1224 C17H17O2+ 1 253.1223 0.23 + 253.1582 C18H21O+ 1 253.1587 -1.85 + 255.1372 C17H19O2+ 1 255.138 -3.05 + 261.1268 C19H17O+ 1 261.1274 -2.39 + 262.1359 C19H18O+ 1 262.1352 2.46 + 263.1427 C19H19O+ 1 263.143 -1.31 + 264.1507 C19H20O+ 1 264.1509 -0.78 + 265.158 C19H21O+ 1 265.1587 -2.44 + 267.1374 C18H19O2+ 1 267.138 -2.26 + 277.1575 C20H21O+ 1 277.1587 -4.25 + 281.1533 C19H21O2+ 1 281.1536 -1.2 + 287.1429 C21H19O+ 1 287.143 -0.34 + 293.1532 C20H21O2+ 1 293.1536 -1.42 + 295.1683 C20H23O2+ 1 295.1693 -3.37 + 297.1495 C19H21O3+ 1 297.1485 3.37 + 311.1638 C20H23O3+ 1 311.1642 -1.35 + 313.1788 C20H25O3+ 1 313.1798 -3.29 + 323.1645 C21H23O3+ 1 323.1642 1 + 341.1739 C21H25O4+ 1 341.1747 -2.46 +PK$NUM_PEAK: 55 +PK$PEAK: m/z int. rel.int. + 93.0696 4022.3 120 + 95.0488 2860.8 85 + 95.0853 5113.3 152 + 105.0695 1792.5 53 + 107.0853 4012.7 119 + 109.0645 4979.6 148 + 111.0804 2121.2 63 + 121.0645 6832.5 203 + 123.0802 2979.5 88 + 135.0801 9016.2 269 + 139.0751 2844 84 + 147.0801 33475.2 999 + 159.0801 11029.9 329 + 161.0958 8030.6 239 + 171.08 16861.4 503 + 173.0957 11689.5 348 + 183.081 1854.2 55 + 185.0953 3638.9 108 + 187.0749 5074.1 151 + 187.1114 7422.2 221 + 195.0805 1909 56 + 197.0958 11195 334 + 199.1113 8938 266 + 209.0955 3357.9 100 + 211.1111 4679.2 139 + 213.1273 4159.6 124 + 221.096 2726.4 81 + 223.1113 5274.1 157 + 225.1271 5399.1 161 + 227.1424 5400.9 161 + 235.1115 3348.8 99 + 237.1268 19859.7 592 + 239.1058 1936.8 57 + 239.1422 6454.2 192 + 249.1268 4515 134 + 251.143 3038.7 90 + 253.1224 5540.1 165 + 253.1582 4287.6 127 + 255.1372 6773.3 202 + 261.1268 2472.5 73 + 262.1359 1818.6 54 + 263.1427 7638.4 227 + 264.1507 2766 82 + 265.158 13894.2 414 + 267.1374 8466 252 + 277.1575 9204.8 274 + 281.1533 3424.9 102 + 287.1429 1929.2 57 + 293.1532 2768 82 + 295.1683 6126.9 182 + 297.1495 1896 56 + 311.1638 1531.4 45 + 313.1788 4305.1 128 + 323.1645 3767.3 112 + 341.1739 1917.9 57 +// diff --git a/UFZ/MSBNK-UFZ-WANA222313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA222313D9F1PH.txt new file mode 100644 index 00000000000..9aa78dee26f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA222313D9F1PH.txt @@ -0,0 +1,163 @@ +ACCESSION: MSBNK-UFZ-WANA222313D9F1PH +RECORD_TITLE: Prednisone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prednisone +CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26O5 +CH$EXACT_MASS: 358.178023932 +CH$SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-03-2 +CH$LINK: CHEBI 8382 +CH$LINK: KEGG C07370 +CH$LINK: LIPIDMAPS LMST02030180 +CH$LINK: PUBCHEM CID:5865 +CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: CHEMSPIDER 5656 +CH$LINK: COMPTOX DTXSID4021185 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.457 min +MS$FOCUSED_ION: BASE_PEAK 359.1854 +MS$FOCUSED_ION: PRECURSOR_M/Z 359.1853 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19215970 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-006t-1950000000-d4147a37b0988a1ce51d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0541 C6H7+ 1 79.0542 -1.77 + 81.0697 C6H9+ 1 81.0699 -1.87 + 93.0697 C7H9+ 1 93.0699 -1.79 + 95.0491 C6H7O+ 1 95.0491 -0.49 + 95.0853 C7H11+ 1 95.0855 -1.94 + 97.0647 C6H9O+ 1 97.0648 -1.06 + 105.0695 C8H9+ 1 105.0699 -3.84 + 107.0853 C8H11+ 1 107.0855 -2.42 + 109.0645 C7H9O+ 1 109.0648 -2.52 + 111.0801 C7H11O+ 1 111.0804 -3.5 + 117.0701 C9H9+ 1 117.0699 1.88 + 119.0854 C9H11+ 1 119.0855 -0.97 + 121.0646 C8H9O+ 1 121.0648 -1.45 + 123.0803 C8H11O+ 1 123.0804 -1.19 + 135.0802 C9H11O+ 1 135.0804 -2.06 + 139.0749 C8H11O2+ 1 139.0754 -2.95 + 145.0648 C10H9O+ 1 145.0648 -0.28 + 147.0801 C10H11O+ 1 147.0804 -2.26 + 159.0801 C11H11O+ 1 159.0804 -2.46 + 161.0957 C11H13O+ 1 161.0961 -2.53 + 163.0749 C10H11O2+ 1 163.0754 -2.83 + 171.08 C12H11O+ 1 171.0804 -2.31 + 173.0957 C12H13O+ 1 173.0961 -2.36 + 183.0801 C13H11O+ 1 183.0804 -2 + 185.0957 C13H13O+ 1 185.0961 -2.28 + 187.0749 C12H11O2+ 1 187.0754 -2.19 + 187.1113 C13H15O+ 1 187.1117 -2.48 + 196.0883 C14H12O+ 1 196.0883 0.14 + 197.0958 C14H13O+ 1 197.0961 -1.47 + 199.1114 C14H15O+ 1 199.1117 -1.74 + 208.0887 C15H12O+ 1 208.0883 2.24 + 209.0956 C15H13O+ 1 209.0961 -2.13 + 211.1113 C15H15O+ 1 211.1117 -2.23 + 212.1199 C15H16O+ 1 212.1196 1.6 + 213.1272 C15H17O+ 1 213.1274 -0.83 + 221.0956 C16H13O+ 1 221.0961 -2.25 + 222.1035 C16H14O+ 1 222.1039 -2.02 + 223.111 C16H15O+ 1 223.1117 -3.17 + 225.1268 C16H17O+ 1 225.1274 -2.65 + 227.1428 C16H19O+ 1 227.143 -1 + 235.1109 C17H15O+ 1 235.1117 -3.57 + 237.127 C17H17O+ 1 237.1274 -1.59 + 239.1425 C17H19O+ 1 239.143 -2.39 + 247.1113 C18H15O+ 1 247.1117 -1.88 + 248.1187 C18H16O+ 1 248.1196 -3.59 + 249.1266 C18H17O+ 1 249.1274 -3.26 + 251.1423 C18H19O+ 1 251.143 -2.92 + 253.1221 C17H17O2+ 1 253.1223 -0.92 + 253.1587 C18H21O+ 1 253.1587 0.01 + 255.1375 C17H19O2+ 1 255.138 -1.61 + 261.127 C19H17O+ 1 261.1274 -1.57 + 262.1349 C19H18O+ 1 262.1352 -1.04 + 263.1423 C19H19O+ 1 263.143 -2.71 + 264.15 C19H20O+ 1 264.1509 -3.21 + 265.1585 C19H21O+ 1 265.1587 -0.83 + 275.1425 C20H19O+ 1 275.143 -2.07 + 277.1576 C20H21O+ 1 277.1587 -4.03 + 281.1536 C19H21O2+ 1 281.1536 -0.01 +PK$NUM_PEAK: 58 +PK$PEAK: m/z int. rel.int. + 79.0541 1252.2 36 + 81.0697 4168.5 122 + 93.0697 6317.2 185 + 95.0491 2841.2 83 + 95.0853 5879.8 172 + 97.0647 1266.1 37 + 105.0695 2255.1 66 + 107.0853 4722.9 138 + 109.0645 3991.5 117 + 111.0801 1495.1 43 + 117.0701 1245 36 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diff --git a/UFZ/MSBNK-UFZ-WANA2223155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2223155BE0PH.txt new file mode 100644 index 00000000000..49d4306d4f9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2223155BE0PH.txt @@ -0,0 +1,149 @@ +ACCESSION: MSBNK-UFZ-WANA2223155BE0PH +RECORD_TITLE: Prednisone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prednisone +CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H26O5 +CH$EXACT_MASS: 358.178023932 +CH$SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-03-2 +CH$LINK: CHEBI 8382 +CH$LINK: KEGG C07370 +CH$LINK: LIPIDMAPS LMST02030180 +CH$LINK: PUBCHEM CID:5865 +CH$LINK: INCHIKEY XOFYZVNMUHMLCC-ZPOLXVRWSA-N +CH$LINK: CHEMSPIDER 5656 +CH$LINK: COMPTOX DTXSID4021185 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.457 min +MS$FOCUSED_ION: BASE_PEAK 359.1854 +MS$FOCUSED_ION: PRECURSOR_M/Z 359.1853 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19215970 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-1930000000-e487500bb428df27cb71 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0543 C6H7+ 1 79.0542 0.45 + 81.0699 C6H9+ 1 81.0699 0.67 + 93.0699 C7H9+ 1 93.0699 0.51 + 95.0492 C6H7O+ 1 95.0491 0.24 + 95.0856 C7H11+ 1 95.0855 1.03 + 97.0648 C6H9O+ 1 97.0648 0.36 + 105.07 C8H9+ 1 105.0699 1.17 + 107.0856 C8H11+ 1 107.0855 0.71 + 109.0649 C7H9O+ 1 109.0648 0.56 + 111.0807 C7H11O+ 1 111.0804 2.41 + 117.07 C9H9+ 1 117.0699 0.83 + 119.0857 C9H11+ 1 119.0855 1.4 + 121.0649 C8H9O+ 1 121.0648 0.88 + 123.0805 C8H11O+ 1 123.0804 0.11 + 135.0805 C9H11O+ 1 135.0804 0.54 + 145.065 C10H9O+ 1 145.0648 1.71 + 147.0805 C10H11O+ 1 147.0804 0.54 + 159.0806 C11H11O+ 1 159.0804 0.71 + 161.096 C11H13O+ 1 161.0961 -0.54 + 171.0805 C12H11O+ 1 171.0804 0.28 + 173.0961 C12H13O+ 1 173.0961 0.02 + 183.0806 C13H11O+ 1 183.0804 1.09 + 185.0961 C13H13O+ 1 185.0961 0.03 + 187.0759 C12H11O2+ 1 187.0754 2.7 + 187.1118 C13H15O+ 1 187.1117 0.05 + 195.0803 C14H11O+ 1 195.0804 -0.81 + 196.0882 C14H12O+ 1 196.0883 -0.25 + 197.0963 C14H13O+ 1 197.0961 1.16 + 199.1118 C14H15O+ 1 199.1117 0.32 + 208.0882 C15H12O+ 1 208.0883 -0.1 + 209.0964 C15H13O+ 1 209.0961 1.44 + 211.1118 C15H15O+ 1 211.1117 0.08 + 212.1195 C15H16O+ 1 212.1196 -0.34 + 213.1275 C15H17O+ 1 213.1274 0.67 + 221.0963 C16H13O+ 1 221.0961 0.72 + 222.104 C16H14O+ 1 222.1039 0.18 + 223.1118 C16H15O+ 1 223.1117 0.39 + 225.1277 C16H17O+ 1 225.1274 1.55 + 227.1438 C16H19O+ 1 227.143 3.24 + 235.1118 C17H15O+ 1 235.1117 0.26 + 237.1276 C17H17O+ 1 237.1274 0.79 + 239.1432 C17H19O+ 1 239.143 0.67 + 247.1124 C18H15O+ 1 247.1117 2.5 + 248.12 C18H16O+ 1 248.1196 1.88 + 249.1271 C18H17O+ 1 249.1274 -1.24 + 251.1422 C18H19O+ 1 251.143 -3.4 + 253.1223 C17H17O2+ 1 253.1223 -0.01 + 262.1358 C19H18O+ 1 262.1352 2.22 + 263.1435 C19H19O+ 1 263.143 1.59 + 264.1513 C19H20O+ 1 264.1509 1.76 + 265.1591 C19H21O+ 1 265.1587 1.59 +PK$NUM_PEAK: 51 +PK$PEAK: m/z int. rel.int. + 79.0543 3433.2 77 + 81.0699 5112.6 115 + 93.0699 7785 175 + 95.0492 3382 76 + 95.0856 8379.8 189 + 97.0648 1861 41 + 105.07 4788.4 108 + 107.0856 7630.8 172 + 109.0649 7084.9 159 + 111.0807 2585.1 58 + 117.07 3771.9 85 + 119.0857 3993 90 + 121.0649 15118.3 340 + 123.0805 2189.7 49 + 135.0805 8833.1 199 + 145.065 5669.4 127 + 147.0805 44292.3 999 + 159.0806 20428.1 460 + 161.096 8210 185 + 171.0805 30371.7 685 + 173.0961 15092.6 340 + 183.0806 4289.9 96 + 185.0961 5693.1 128 + 187.0759 2804.8 63 + 187.1118 4542.1 102 + 195.0803 3347.1 75 + 196.0882 2775.6 62 + 197.0963 9173.4 206 + 199.1118 5118.7 115 + 208.0882 3851 86 + 209.0964 6042 136 + 211.1118 5166.3 116 + 212.1195 3285.6 74 + 213.1275 3149 71 + 221.0963 6178 139 + 222.104 8804.2 198 + 223.1118 6489.4 146 + 225.1277 3876.2 87 + 227.1438 2671.3 60 + 235.1118 4440.9 100 + 237.1276 10415.9 234 + 239.1432 3877 87 + 247.1124 3000.3 67 + 248.12 2862.2 64 + 249.1271 6918.1 156 + 251.1422 3213.5 72 + 253.1223 1584.8 35 + 262.1358 3352.6 75 + 263.1435 2733.7 61 + 264.1513 2074.8 46 + 265.1591 2754.9 62 +// diff --git a/UFZ/MSBNK-UFZ-WANA222401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA222401AD6CPH.txt new file mode 100644 index 00000000000..60a9c86a731 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA222401AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA222401AD6CPH +RECORD_TITLE: Budesonide; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Budesonide +CH$NAME: Dexbudesonide +CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H34O6 +CH$EXACT_MASS: 430.235538808 +CH$SMILES: [H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@H](CCC)O2)C(=O)CO +CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 +CH$LINK: CAS 51372-29-3 +CH$LINK: CHEBI 181323 +CH$LINK: PUBCHEM CID:40000 +CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: CHEMSPIDER 36566 +CH$LINK: COMPTOX DTXSID401017799 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.840 min +MS$FOCUSED_ION: BASE_PEAK 431.2429 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.2428 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8363077 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0000900000-4f612b860d001624e64d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 413.2319 C25H33O5+ 1 413.2323 -0.95 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 413.2319 2663.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA222403B085PH.txt b/UFZ/MSBNK-UFZ-WANA222403B085PH.txt new file mode 100644 index 00000000000..5a0579091de --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA222403B085PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA222403B085PH +RECORD_TITLE: Budesonide; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Budesonide +CH$NAME: Dexbudesonide +CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H34O6 +CH$EXACT_MASS: 430.235538808 +CH$SMILES: [H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@H](CCC)O2)C(=O)CO +CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 +CH$LINK: CAS 51372-29-3 +CH$LINK: CHEBI 181323 +CH$LINK: PUBCHEM CID:40000 +CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: CHEMSPIDER 36566 +CH$LINK: COMPTOX DTXSID401017799 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.840 min +MS$FOCUSED_ION: BASE_PEAK 431.2429 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.2428 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8363077 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0229-0009300000-37bcddae630f90e2eec3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 323.1633 C21H23O3+ 1 323.1642 -2.74 + 341.1755 C21H25O4+ 1 341.1747 2.32 + 413.2313 C25H33O5+ 1 413.2323 -2.35 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 323.1633 2636.2 999 + 341.1755 1308.1 495 + 413.2313 1381 523 +// diff --git a/UFZ/MSBNK-UFZ-WANA222405070APH.txt b/UFZ/MSBNK-UFZ-WANA222405070APH.txt new file mode 100644 index 00000000000..16893189970 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA222405070APH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA222405070APH +RECORD_TITLE: Budesonide; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Budesonide +CH$NAME: Dexbudesonide +CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H34O6 +CH$EXACT_MASS: 430.235538808 +CH$SMILES: [H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@H](CCC)O2)C(=O)CO +CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 +CH$LINK: CAS 51372-29-3 +CH$LINK: CHEBI 181323 +CH$LINK: PUBCHEM CID:40000 +CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: CHEMSPIDER 36566 +CH$LINK: COMPTOX DTXSID401017799 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.840 min +MS$FOCUSED_ION: BASE_PEAK 431.2429 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.2428 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8363077 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-074i-0049000000-037a80ff36d4853411d1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 263.1443 C19H19O+ 1 263.143 4.86 + 305.154 C21H21O2+ 1 305.1536 1.35 + 323.1648 C21H23O3+ 1 323.1642 1.98 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 263.1443 1257.3 893 + 305.154 1087.2 772 + 323.1648 1406.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA222411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA222411C9CFPH.txt new file mode 100644 index 00000000000..56a8bfc4490 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA222411C9CFPH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA222411C9CFPH +RECORD_TITLE: Budesonide; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Budesonide +CH$NAME: Dexbudesonide +CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H34O6 +CH$EXACT_MASS: 430.235538808 +CH$SMILES: [H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@H](CCC)O2)C(=O)CO +CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 +CH$LINK: CAS 51372-29-3 +CH$LINK: CHEBI 181323 +CH$LINK: PUBCHEM CID:40000 +CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: CHEMSPIDER 36566 +CH$LINK: COMPTOX DTXSID401017799 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.852 min +MS$FOCUSED_ION: BASE_PEAK 431.2425 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.2428 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6204428.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00fs-0940000000-a1cd25c3397bdc0be81b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.065 C8H9O+ 1 121.0648 1.44 + 147.0805 C10H11O+ 1 147.0804 0.34 + 171.0804 C12H11O+ 1 171.0804 -0.08 + 173.0963 C12H13O+ 1 173.0961 1.08 + 225.1275 C16H17O+ 1 225.1274 0.33 + 226.1346 C16H18O+ 1 226.1352 -2.9 + 227.1427 C16H19O+ 1 227.143 -1.33 + 263.1428 C19H19O+ 1 263.143 -0.85 + 277.1584 C20H21O+ 1 277.1587 -0.94 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 121.065 1739.6 224 + 147.0805 7746.7 999 + 171.0804 3018.5 389 + 173.0963 5951 767 + 225.1275 3413.7 440 + 226.1346 2100.1 270 + 227.1427 1569.7 202 + 263.1428 1133.7 146 + 277.1584 1941 250 +// diff --git a/UFZ/MSBNK-UFZ-WANA222413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA222413D9F1PH.txt new file mode 100644 index 00000000000..b142b73b3c2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA222413D9F1PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA222413D9F1PH +RECORD_TITLE: Budesonide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Budesonide +CH$NAME: Dexbudesonide +CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H34O6 +CH$EXACT_MASS: 430.235538808 +CH$SMILES: [H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@H](CCC)O2)C(=O)CO +CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 +CH$LINK: CAS 51372-29-3 +CH$LINK: CHEBI 181323 +CH$LINK: PUBCHEM CID:40000 +CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: CHEMSPIDER 36566 +CH$LINK: COMPTOX DTXSID401017799 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.852 min +MS$FOCUSED_ION: BASE_PEAK 431.2425 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.2428 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6204428.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-0920000000-8c8d02e146810ea10431 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0651 C8H9O+ 1 121.0648 2.14 + 147.0806 C10H11O+ 1 147.0804 1.27 + 171.0801 C12H11O+ 1 171.0804 -1.86 + 173.0964 C12H13O+ 1 173.0961 2.05 + 225.1266 C16H17O+ 1 225.1274 -3.66 + 226.1359 C16H18O+ 1 226.1352 2.84 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 121.0651 1499.2 378 + 147.0806 3957.8 999 + 171.0801 1889.2 476 + 173.0964 3614.9 912 + 225.1266 1341.3 338 + 226.1359 1388.8 350 +// diff --git a/UFZ/MSBNK-UFZ-WANA2224155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2224155BE0PH.txt new file mode 100644 index 00000000000..9a80b3c1f77 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2224155BE0PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA2224155BE0PH +RECORD_TITLE: Budesonide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Budesonide +CH$NAME: Dexbudesonide +CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H34O6 +CH$EXACT_MASS: 430.235538808 +CH$SMILES: [H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@H](CCC)O2)C(=O)CO +CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 +CH$LINK: CAS 51372-29-3 +CH$LINK: CHEBI 181323 +CH$LINK: PUBCHEM CID:40000 +CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: CHEMSPIDER 36566 +CH$LINK: COMPTOX DTXSID401017799 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.852 min +MS$FOCUSED_ION: BASE_PEAK 431.2425 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.2428 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6204428.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-0900000000-744709f0398346211ba4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0651 C8H9O+ 1 121.0648 2.83 + 147.0803 C10H11O+ 1 147.0804 -0.7 + 173.0964 C12H13O+ 1 173.0961 2.05 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 121.0651 1571.5 650 + 147.0803 2414.1 999 + 173.0964 1526.8 631 +// diff --git a/UFZ/MSBNK-UFZ-WANA2224213166PH.txt b/UFZ/MSBNK-UFZ-WANA2224213166PH.txt new file mode 100644 index 00000000000..ec799e48a06 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2224213166PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA2224213166PH +RECORD_TITLE: Budesonide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Budesonide +CH$NAME: Dexbudesonide +CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H34O6 +CH$EXACT_MASS: 430.235538808 +CH$SMILES: [H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@H](CCC)O2)C(=O)CO +CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 +CH$LINK: CAS 51372-29-3 +CH$LINK: CHEBI 181323 +CH$LINK: PUBCHEM CID:40000 +CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: CHEMSPIDER 36566 +CH$LINK: COMPTOX DTXSID401017799 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.804 min +MS$FOCUSED_ION: BASE_PEAK 431.2425 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.2428 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10420901 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-0900000000-b59d2a8c4191d162a4ac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.065 C8H9O+ 1 121.0648 1.89 + 147.0807 C10H11O+ 1 147.0804 1.5 + 171.081 C12H11O+ 1 171.0804 3.12 + 173.0966 C12H13O+ 1 173.0961 2.73 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 121.065 2598.5 713 + 147.0807 3637.5 999 + 171.081 1752 481 + 173.0966 1615.7 443 +// diff --git a/UFZ/MSBNK-UFZ-WANA2224237762PH.txt b/UFZ/MSBNK-UFZ-WANA2224237762PH.txt new file mode 100644 index 00000000000..89eb3513a7d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2224237762PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA2224237762PH +RECORD_TITLE: Budesonide; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Budesonide +CH$NAME: Dexbudesonide +CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H34O6 +CH$EXACT_MASS: 430.235538808 +CH$SMILES: [H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@H](CCC)O2)C(=O)CO +CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 +CH$LINK: CAS 51372-29-3 +CH$LINK: CHEBI 181323 +CH$LINK: PUBCHEM CID:40000 +CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: CHEMSPIDER 36566 +CH$LINK: COMPTOX DTXSID401017799 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.804 min +MS$FOCUSED_ION: BASE_PEAK 431.2425 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.2428 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10420901 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-0900000000-323e4de302a44aa63acc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0651 C8H9O+ 1 121.0648 2.71 + 147.0805 C10H11O+ 1 147.0804 0.15 + 171.0808 C12H11O+ 1 171.0804 2.14 + 173.0959 C12H13O+ 1 173.0961 -1.23 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 121.0651 2194 621 + 147.0805 3528.3 999 + 171.0808 2093.9 592 + 173.0959 1993.4 564 +// diff --git a/UFZ/MSBNK-UFZ-WANA222425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA222425AF82PH.txt new file mode 100644 index 00000000000..ceb25c24949 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA222425AF82PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA222425AF82PH +RECORD_TITLE: Budesonide; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Budesonide +CH$NAME: Dexbudesonide +CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C25H34O6 +CH$EXACT_MASS: 430.235538808 +CH$SMILES: [H][C@@]12C[C@@]3([H])[C@]4([H])CCC5=CC(=O)C=C[C@]5(C)[C@@]4([H])[C@@H](O)C[C@]3(C)[C@@]1(O[C@H](CCC)O2)C(=O)CO +CH$IUPAC: InChI=1S/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21+,22+,23-,24-,25+/m0/s1 +CH$LINK: CAS 51372-29-3 +CH$LINK: CHEBI 181323 +CH$LINK: PUBCHEM CID:40000 +CH$LINK: INCHIKEY VOVIALXJUBGFJZ-VXKMTNQYSA-N +CH$LINK: CHEMSPIDER 36566 +CH$LINK: COMPTOX DTXSID401017799 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-445 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.804 min +MS$FOCUSED_ION: BASE_PEAK 431.2425 +MS$FOCUSED_ION: PRECURSOR_M/Z 431.2428 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10420901 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-006t-0900000000-af18a33f1ec944d8dc17 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0649 C8H9O+ 1 121.0648 0.88 + 147.0809 C10H11O+ 1 147.0804 2.95 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 121.0649 1687.4 659 + 147.0809 2557.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA222601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA222601AD6CPH.txt new file mode 100644 index 00000000000..ef3b914e002 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA222601AD6CPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA222601AD6CPH +RECORD_TITLE: 6alpha Methylprednisolone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 6alpha Methylprednisolone +CH$NAME: Methylprednisolone +CH$NAME: (6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H30O5 +CH$EXACT_MASS: 374.20932406 +CH$SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 +CH$LINK: CAS 83-43-2 +CH$LINK: CHEBI 6888 +CH$LINK: KEGG D00407 +CH$LINK: LIPIDMAPS LMST02030178 +CH$LINK: PUBCHEM CID:6741 +CH$LINK: INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N +CH$LINK: CHEMSPIDER 6485 +CH$LINK: COMPTOX DTXSID7023300 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.492 min +MS$FOCUSED_ION: BASE_PEAK 375.2162 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.2166 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10502042 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4r-0009000000-07c549e4811803725f69 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 339.1946 C22H27O3+ 1 339.1955 -2.66 + 357.2052 C22H29O4+ 1 357.206 -2.45 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 339.1946 2710 542 + 357.2052 4991.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA222603B085PH.txt b/UFZ/MSBNK-UFZ-WANA222603B085PH.txt new file mode 100644 index 00000000000..6fdf27e891e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA222603B085PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA222603B085PH +RECORD_TITLE: 6alpha Methylprednisolone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 6alpha Methylprednisolone +CH$NAME: Methylprednisolone +CH$NAME: (6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H30O5 +CH$EXACT_MASS: 374.20932406 +CH$SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 +CH$LINK: CAS 83-43-2 +CH$LINK: CHEBI 6888 +CH$LINK: KEGG D00407 +CH$LINK: LIPIDMAPS LMST02030178 +CH$LINK: PUBCHEM CID:6741 +CH$LINK: INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N +CH$LINK: CHEMSPIDER 6485 +CH$LINK: COMPTOX DTXSID7023300 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.492 min +MS$FOCUSED_ION: BASE_PEAK 375.2162 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.2166 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10502042 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0pi0-0119000000-10ec4d46046ce55eaa18 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 161.0963 C11H13O+ 1 161.0961 1.17 + 253.1586 C18H21O+ 1 253.1587 -0.34 + 303.1737 C22H23O+ 1 303.1743 -2.11 + 321.1842 C22H25O2+ 1 321.1849 -2.23 + 339.1955 C22H27O3+ 1 339.1955 0.04 + 357.2058 C22H29O4+ 1 357.206 -0.74 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 161.0963 1993.2 357 + 253.1586 1735.5 311 + 303.1737 1227.8 220 + 321.1842 3057.9 548 + 339.1955 2578.3 462 + 357.2058 5566.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA222605070APH.txt b/UFZ/MSBNK-UFZ-WANA222605070APH.txt new file mode 100644 index 00000000000..d0fd58f20a6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA222605070APH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA222605070APH +RECORD_TITLE: 6alpha Methylprednisolone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 6alpha Methylprednisolone +CH$NAME: Methylprednisolone +CH$NAME: (6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H30O5 +CH$EXACT_MASS: 374.20932406 +CH$SMILES: [H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C22H30O5/c1-12-8-14-15-5-7-22(27,18(26)11-23)21(15,3)10-17(25)19(14)20(2)6-4-13(24)9-16(12)20/h4,6,9,12,14-15,17,19,23,25,27H,5,7-8,10-11H2,1-3H3/t12-,14-,15-,17-,19+,20-,21-,22-/m0/s1 +CH$LINK: CAS 83-43-2 +CH$LINK: CHEBI 6888 +CH$LINK: KEGG D00407 +CH$LINK: LIPIDMAPS LMST02030178 +CH$LINK: PUBCHEM CID:6741 +CH$LINK: INCHIKEY VHRSUDSXCMQTMA-PJHHCJLFSA-N +CH$LINK: CHEMSPIDER 6485 +CH$LINK: COMPTOX DTXSID7023300 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.492 min +MS$FOCUSED_ION: BASE_PEAK 375.2162 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.2166 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10502042 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0ik9-0953000000-9a9cedfe29c21f05ac0d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 161.0962 C11H13O+ 1 161.0961 0.79 + 253.1581 C18H21O+ 1 253.1587 -2.2 + 339.1955 C22H27O3+ 1 339.1955 0.13 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 161.0962 3190.3 999 + 253.1581 1975.9 618 + 339.1955 1259.6 394 +// diff --git a/UFZ/MSBNK-UFZ-WANA222701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA222701AD6CPH.txt new file mode 100644 index 00000000000..58cd2a1f34f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA222701AD6CPH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA222701AD6CPH +RECORD_TITLE: Flumequine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Flumequine +CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H12FNO3 +CH$EXACT_MASS: 261.080121464 +CH$SMILES: CC1CCC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2 +CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) +CH$LINK: CAS 42835-25-6 +CH$LINK: CHEBI 85269 +CH$LINK: PUBCHEM CID:3374 +CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3257 +CH$LINK: COMPTOX DTXSID5045623 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.283 min +MS$FOCUSED_ION: BASE_PEAK 262.0886 +MS$FOCUSED_ION: PRECURSOR_M/Z 262.0874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11237152 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-e6850b3640a223a0b8aa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 244.0767 C14H11FNO2+ 1 244.0768 -0.51 + 262.0874 C14H13FNO3+ 1 262.0874 -0.09 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 244.0767 26780.9 28 + 262.0874 923021.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA222703B085PH.txt b/UFZ/MSBNK-UFZ-WANA222703B085PH.txt new file mode 100644 index 00000000000..2e4c5267cab --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA222703B085PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA222703B085PH +RECORD_TITLE: Flumequine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Flumequine +CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H12FNO3 +CH$EXACT_MASS: 261.080121464 +CH$SMILES: CC1CCC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2 +CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) +CH$LINK: CAS 42835-25-6 +CH$LINK: CHEBI 85269 +CH$LINK: PUBCHEM CID:3374 +CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3257 +CH$LINK: COMPTOX DTXSID5045623 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.283 min +MS$FOCUSED_ION: BASE_PEAK 262.0886 +MS$FOCUSED_ION: PRECURSOR_M/Z 262.0874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11237152 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-4cf507715839c5eb37fd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 244.0768 C14H11FNO2+ 1 244.0768 -0.2 + 262.0873 C14H13FNO3+ 1 262.0874 -0.56 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 244.0768 118916.1 227 + 262.0873 522492.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA222705070APH.txt b/UFZ/MSBNK-UFZ-WANA222705070APH.txt new file mode 100644 index 00000000000..2983120a199 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA222705070APH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA222705070APH +RECORD_TITLE: Flumequine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Flumequine +CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H12FNO3 +CH$EXACT_MASS: 261.080121464 +CH$SMILES: CC1CCC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2 +CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) +CH$LINK: CAS 42835-25-6 +CH$LINK: CHEBI 85269 +CH$LINK: PUBCHEM CID:3374 +CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3257 +CH$LINK: COMPTOX DTXSID5045623 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.283 min +MS$FOCUSED_ION: BASE_PEAK 262.0886 +MS$FOCUSED_ION: PRECURSOR_M/Z 262.0874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11237152 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01ox-0090000000-246f3e7b6dafe2c7253d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 244.0774 C14H11FNO2+ 1 244.0768 2.49 + 262.088 C14H13FNO3+ 1 262.0874 2.12 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 244.0774 339000.7 999 + 262.088 323224.1 952 +// diff --git a/UFZ/MSBNK-UFZ-WANA222711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA222711C9CFPH.txt new file mode 100644 index 00000000000..885b3de4ef7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA222711C9CFPH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA222711C9CFPH +RECORD_TITLE: Flumequine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Flumequine +CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H12FNO3 +CH$EXACT_MASS: 261.080121464 +CH$SMILES: CC1CCC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2 +CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) +CH$LINK: CAS 42835-25-6 +CH$LINK: CHEBI 85269 +CH$LINK: PUBCHEM CID:3374 +CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3257 +CH$LINK: COMPTOX DTXSID5045623 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.262 min +MS$FOCUSED_ION: BASE_PEAK 262.0887 +MS$FOCUSED_ION: PRECURSOR_M/Z 262.0874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19786082 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0090000000-63f69654808b5d8ef31a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.0298 C11H5FNO2+ 1 202.0299 -0.24 + 244.0769 C14H11FNO2+ 1 244.0768 0.46 + 262.0875 C14H13FNO3+ 1 262.0874 0.24 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 202.0298 5723.2 2 + 244.0769 2530541.2 999 + 262.0875 1239973.2 489 +// diff --git a/UFZ/MSBNK-UFZ-WANA222713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA222713D9F1PH.txt new file mode 100644 index 00000000000..49b27992622 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA222713D9F1PH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA222713D9F1PH +RECORD_TITLE: Flumequine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Flumequine +CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H12FNO3 +CH$EXACT_MASS: 261.080121464 +CH$SMILES: CC1CCC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2 +CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) +CH$LINK: CAS 42835-25-6 +CH$LINK: CHEBI 85269 +CH$LINK: PUBCHEM CID:3374 +CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3257 +CH$LINK: COMPTOX DTXSID5045623 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.262 min +MS$FOCUSED_ION: BASE_PEAK 262.0887 +MS$FOCUSED_ION: PRECURSOR_M/Z 262.0874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19786082 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0090000000-1d24e9d59fc02476e4cb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 176.0868 C11H11FN+ 1 176.087 -1.17 + 202.0299 C11H5FNO2+ 1 202.0299 0.21 + 220.0405 C11H7FNO3+ 1 220.0404 0.43 + 244.0769 C14H11FNO2+ 1 244.0768 0.46 + 262.0875 C14H13FNO3+ 1 262.0874 0.24 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 176.0868 2713.9 1 + 202.0299 55049.9 30 + 220.0405 21686.4 11 + 244.0769 1824056.5 999 + 262.0875 785117.8 429 +// diff --git a/UFZ/MSBNK-UFZ-WANA2227155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2227155BE0PH.txt new file mode 100644 index 00000000000..d9f66ec1f0e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2227155BE0PH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA2227155BE0PH +RECORD_TITLE: Flumequine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Flumequine +CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H12FNO3 +CH$EXACT_MASS: 261.080121464 +CH$SMILES: CC1CCC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2 +CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) +CH$LINK: CAS 42835-25-6 +CH$LINK: CHEBI 85269 +CH$LINK: PUBCHEM CID:3374 +CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3257 +CH$LINK: COMPTOX DTXSID5045623 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.262 min +MS$FOCUSED_ION: BASE_PEAK 262.0887 +MS$FOCUSED_ION: PRECURSOR_M/Z 262.0874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19786082 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0090000000-e3bfd079dabc0efdc83a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 176.087 C11H11FN+ 1 176.087 -0.3 + 202.03 C11H5FNO2+ 1 202.0299 0.67 + 220.0406 C11H7FNO3+ 1 220.0404 0.5 + 244.0769 C14H11FNO2+ 1 244.0768 0.46 + 262.0875 C14H13FNO3+ 1 262.0874 0.24 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 176.087 8349.9 7 + 202.03 254653 231 + 220.0406 103285.7 94 + 244.0769 1097659.1 999 + 262.0875 460253.7 418 +// diff --git a/UFZ/MSBNK-UFZ-WANA2227213166PH.txt b/UFZ/MSBNK-UFZ-WANA2227213166PH.txt new file mode 100644 index 00000000000..9d76317e3ed --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2227213166PH.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-UFZ-WANA2227213166PH +RECORD_TITLE: Flumequine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Flumequine +CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H12FNO3 +CH$EXACT_MASS: 261.080121464 +CH$SMILES: CC1CCC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2 +CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) +CH$LINK: CAS 42835-25-6 +CH$LINK: CHEBI 85269 +CH$LINK: PUBCHEM CID:3374 +CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3257 +CH$LINK: COMPTOX DTXSID5045623 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.262 min +MS$FOCUSED_ION: BASE_PEAK 262.0886 +MS$FOCUSED_ION: PRECURSOR_M/Z 262.0874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20263888 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f6x-0090000000-07aeb4adc33f35a8ba91 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 146.0399 C9H5FN+ 1 146.0401 -1.21 + 148.0559 C9H7FN+ 1 148.0557 1.28 + 174.0351 C10H5FNO+ 1 174.035 0.49 + 176.0871 C11H11FN+ 1 176.087 0.44 + 200.0869 C13H11FN+ 1 200.087 -0.28 + 201.0594 C12H8FNO+ 1 201.0584 4.7 + 202.03 C11H5FNO2+ 1 202.0299 0.81 + 203.0383 C11H6FNO2+ 1 203.0377 2.76 + 216.0455 C12H7FNO2+ 1 216.0455 0 + 216.0822 C13H11FNO+ 1 216.0819 1.23 + 220.0406 C11H7FNO3+ 1 220.0404 0.56 + 234.056 C12H9FNO3+ 1 234.0561 -0.57 + 244.077 C14H11FNO2+ 1 244.0768 0.52 + 262.0875 C14H13FNO3+ 1 262.0874 0.34 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 146.0399 5420.4 5 + 148.0559 6033.9 5 + 174.0351 43316.1 41 + 176.0871 22901.5 22 + 200.0869 9913.4 9 + 201.0594 6508.5 6 + 202.03 891924.1 861 + 203.0383 4363.4 4 + 216.0455 5515.4 5 + 216.0822 9444.8 9 + 220.0406 403038 389 + 234.056 13258.3 12 + 244.077 1034071.9 999 + 262.0875 387911.1 374 +// diff --git a/UFZ/MSBNK-UFZ-WANA2227237762PH.txt b/UFZ/MSBNK-UFZ-WANA2227237762PH.txt new file mode 100644 index 00000000000..450a6ea9949 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2227237762PH.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-UFZ-WANA2227237762PH +RECORD_TITLE: Flumequine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Flumequine +CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H12FNO3 +CH$EXACT_MASS: 261.080121464 +CH$SMILES: CC1CCC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2 +CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) +CH$LINK: CAS 42835-25-6 +CH$LINK: CHEBI 85269 +CH$LINK: PUBCHEM CID:3374 +CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3257 +CH$LINK: COMPTOX DTXSID5045623 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.262 min +MS$FOCUSED_ION: BASE_PEAK 262.0886 +MS$FOCUSED_ION: PRECURSOR_M/Z 262.0874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20263888 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0uk9-0090000000-31052e5c867b97c1fba5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 146.0402 C9H5FN+ 1 146.0401 1.2 + 147.0481 C9H6FN+ 1 147.0479 1.4 + 148.0559 C9H7FN+ 1 148.0557 1.18 + 161.0637 C10H8FN+ 1 161.0635 1.1 + 174.0351 C10H5FNO+ 1 174.035 0.84 + 176.0872 C11H11FN+ 1 176.087 1.4 + 187.0425 C11H6FNO+ 2 187.0428 -1.63 + 188.0511 C11H7FNO+ 1 188.0506 2.77 + 200.0876 C13H11FN+ 1 200.087 3.23 + 201.0592 C12H8FNO+ 1 201.0584 3.57 + 202.0301 C11H5FNO2+ 1 202.0299 0.88 + 203.038 C11H6FNO2+ 1 203.0377 1.56 + 216.0455 C12H7FNO2+ 1 216.0455 0.07 + 216.0822 C13H11FNO+ 1 216.0819 1.23 + 220.0406 C11H7FNO3+ 1 220.0404 0.63 + 221.0488 C11H8FNO3+ 1 221.0483 2.56 + 234.0563 C12H9FNO3+ 1 234.0561 0.8 + 244.077 C14H11FNO2+ 1 244.0768 0.71 + 262.0875 C14H13FNO3+ 1 262.0874 0.46 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 146.0402 33990.5 29 + 147.0481 4862.5 4 + 148.0559 9130.9 7 + 161.0637 3746.5 3 + 174.0351 177501.9 152 + 176.0872 17921.6 15 + 187.0425 4351.4 3 + 188.0511 3267.8 2 + 200.0876 12905.7 11 + 201.0592 6202.3 5 + 202.0301 1166272.6 999 + 203.038 9767.8 8 + 216.0455 6845.6 5 + 216.0822 7625.4 6 + 220.0406 548815.4 470 + 221.0488 8601.5 7 + 234.0563 20631.4 17 + 244.077 429859.4 368 + 262.0875 161277.5 138 +// diff --git a/UFZ/MSBNK-UFZ-WANA222725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA222725AF82PH.txt new file mode 100644 index 00000000000..e4af6d59920 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA222725AF82PH.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-UFZ-WANA222725AF82PH +RECORD_TITLE: Flumequine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Flumequine +CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H12FNO3 +CH$EXACT_MASS: 261.080121464 +CH$SMILES: CC1CCC2=C3N1C=C(C(O)=O)C(=O)C3=CC(F)=C2 +CH$IUPAC: InChI=1S/C14H12FNO3/c1-7-2-3-8-4-9(15)5-10-12(8)16(7)6-11(13(10)17)14(18)19/h4-7H,2-3H2,1H3,(H,18,19) +CH$LINK: CAS 42835-25-6 +CH$LINK: CHEBI 85269 +CH$LINK: PUBCHEM CID:3374 +CH$LINK: INCHIKEY DPSPPJIUMHPXMA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3257 +CH$LINK: COMPTOX DTXSID5045623 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.262 min +MS$FOCUSED_ION: BASE_PEAK 262.0886 +MS$FOCUSED_ION: PRECURSOR_M/Z 262.0874 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20263888 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0uk9-0290000000-97e44afa92137ba8f31c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 146.0402 C9H5FN+ 1 146.0401 0.88 + 147.048 C9H6FN+ 1 147.0479 0.67 + 148.056 C9H7FN+ 1 148.0557 1.7 + 161.0637 C10H8FN+ 1 161.0635 0.81 + 174.0351 C10H5FNO+ 1 174.035 0.76 + 176.0869 C11H11FN+ 1 176.087 -0.51 + 187.0433 C11H6FNO+ 1 187.0428 2.45 + 188.0507 C11H7FNO+ 1 188.0506 0.33 + 200.087 C13H11FN+ 1 200.087 -0.05 + 201.0589 C12H8FNO+ 1 201.0584 2.12 + 202.03 C11H5FNO2+ 1 202.0299 0.73 + 203.0377 C11H6FNO2+ 1 203.0377 0.06 + 216.046 C12H7FNO2+ 1 216.0455 2.12 + 220.0406 C11H7FNO3+ 1 220.0404 0.49 + 221.0485 C11H8FNO3+ 1 221.0483 1.25 + 234.0562 C12H9FNO3+ 1 234.0561 0.54 + 244.0769 C14H11FNO2+ 1 244.0768 0.4 + 262.0875 C14H13FNO3+ 1 262.0874 0.34 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 146.0402 71230.9 121 + 147.048 11300.1 19 + 148.056 4918.4 8 + 161.0637 3253.5 5 + 174.0351 213783 364 + 176.0869 7049.5 12 + 187.0433 2957.7 5 + 188.0507 1976.3 3 + 200.087 5215.8 8 + 201.0589 4649.7 7 + 202.03 585728.3 999 + 203.0377 6405.8 10 + 216.046 2322.7 3 + 220.0406 280367.1 478 + 221.0485 3563.2 6 + 234.0562 9118.3 15 + 244.0769 68020.6 116 + 262.0875 25183.2 42 +// diff --git a/UFZ/MSBNK-UFZ-WANA223001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA223001AD6CPH.txt new file mode 100644 index 00000000000..9ed12d01edc --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223001AD6CPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA223001AD6CPH +RECORD_TITLE: Flumethasone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Flumethasone +CH$NAME: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H28F2O5 +CH$EXACT_MASS: 410.190480436 +CH$SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1 +CH$LINK: CAS 2135-17-3 +CH$LINK: CHEBI 34764 +CH$LINK: KEGG D04208 +CH$LINK: PUBCHEM CID:16490 +CH$LINK: INCHIKEY WXURHACBFYSXBI-GQKYHHCASA-N +CH$LINK: CHEMSPIDER 15632 +CH$LINK: COMPTOX DTXSID2045365 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.208 min +MS$FOCUSED_ION: BASE_PEAK 411.1978 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.1978 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9864294 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0039000000-971d87eb06cf2c26f935 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 253.1222 C17H17O2+ 1 253.1223 -0.54 + 335.1658 C19H24FO4+ 3 335.1653 1.51 + 391.191 C22H28FO5+ 1 391.1915 -1.42 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 253.1222 1353.8 466 + 335.1658 1054.4 363 + 391.191 2896.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA223003B085PH.txt b/UFZ/MSBNK-UFZ-WANA223003B085PH.txt new file mode 100644 index 00000000000..771404982a9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223003B085PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA223003B085PH +RECORD_TITLE: Flumethasone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Flumethasone +CH$NAME: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H28F2O5 +CH$EXACT_MASS: 410.190480436 +CH$SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1 +CH$LINK: CAS 2135-17-3 +CH$LINK: CHEBI 34764 +CH$LINK: KEGG D04208 +CH$LINK: PUBCHEM CID:16490 +CH$LINK: INCHIKEY WXURHACBFYSXBI-GQKYHHCASA-N +CH$LINK: CHEMSPIDER 15632 +CH$LINK: COMPTOX DTXSID2045365 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.208 min +MS$FOCUSED_ION: BASE_PEAK 411.1978 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.1978 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9864294 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0191000000-71564d328223cb689f3f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0651 C8H9O+ 1 121.0648 2.81 + 168.9922 C10HO3+ 1 168.992 1.35 + 237.1278 C17H17O+ 2 237.1274 1.69 + 253.1223 C17H17O2+ 2 253.1223 0.06 + 273.1266 C20H17O+ 1 273.1274 -2.87 + 277.1595 C20H21O+ 2 277.1587 2.8 + 295.1685 C20H23O2+ 1 295.1693 -2.57 + 305.1555 C18H22FO3+ 2 305.1547 2.4 + 335.1656 C19H24FO4+ 3 335.1653 0.78 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 121.0651 1708.7 157 + 168.9922 1440 132 + 237.1278 1693.1 155 + 253.1223 10845.1 999 + 273.1266 1127.8 103 + 277.1595 1887.9 173 + 295.1685 1050.7 96 + 305.1555 1242.9 114 + 335.1656 2063.8 190 +// diff --git a/UFZ/MSBNK-UFZ-WANA223005070APH.txt b/UFZ/MSBNK-UFZ-WANA223005070APH.txt new file mode 100644 index 00000000000..9afcba86fd2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223005070APH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA223005070APH +RECORD_TITLE: Flumethasone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Flumethasone +CH$NAME: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H28F2O5 +CH$EXACT_MASS: 410.190480436 +CH$SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1 +CH$LINK: CAS 2135-17-3 +CH$LINK: CHEBI 34764 +CH$LINK: KEGG D04208 +CH$LINK: PUBCHEM CID:16490 +CH$LINK: INCHIKEY WXURHACBFYSXBI-GQKYHHCASA-N +CH$LINK: CHEMSPIDER 15632 +CH$LINK: COMPTOX DTXSID2045365 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.208 min +MS$FOCUSED_ION: BASE_PEAK 411.1978 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.1978 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9864294 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0umr-0190000000-a240fd558bebf81109ec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.065 C8H9O+ 1 121.0648 1.67 + 235.112 C17H15O+ 2 235.1117 1.05 + 237.1273 C17H17O+ 1 237.1274 -0.44 + 253.1227 C17H17O2+ 2 253.1223 1.45 + 275.1431 C20H19O+ 2 275.143 0.15 + 277.1589 C20H21O+ 2 277.1587 0.93 + 279.1404 C16H20FO3+ 2 279.1391 4.51 + 289.1595 C21H21O+ 3 289.1587 2.92 + 295.1705 C20H23O2+ 3 295.1693 4.04 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 121.065 6103.5 500 + 235.112 4487.8 367 + 237.1273 2511.8 205 + 253.1227 12192.1 999 + 275.1431 1948.2 159 + 277.1589 3423.7 280 + 279.1404 1342.8 110 + 289.1595 1643.2 134 + 295.1705 1623.4 133 +// diff --git a/UFZ/MSBNK-UFZ-WANA223011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA223011C9CFPH.txt new file mode 100644 index 00000000000..a6b39b4695a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223011C9CFPH.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-UFZ-WANA223011C9CFPH +RECORD_TITLE: Flumethasone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Flumethasone +CH$NAME: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H28F2O5 +CH$EXACT_MASS: 410.190480436 +CH$SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1 +CH$LINK: CAS 2135-17-3 +CH$LINK: CHEBI 34764 +CH$LINK: KEGG D04208 +CH$LINK: PUBCHEM CID:16490 +CH$LINK: INCHIKEY WXURHACBFYSXBI-GQKYHHCASA-N +CH$LINK: CHEMSPIDER 15632 +CH$LINK: COMPTOX DTXSID2045365 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.185 min +MS$FOCUSED_ION: BASE_PEAK 411.1975 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.1978 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8579514 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0fki-0890000000-39181bb296cb196dd73f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0649 C8H9O+ 1 121.0648 1.19 + 135.0807 C9H11O+ 1 135.0804 1.78 + 147.0809 C10H11O+ 2 147.0804 3.45 + 159.0806 C11H11O+ 1 159.0804 1.09 + 161.0964 C11H13O+ 2 161.0961 2.11 + 171.0806 C12H11O+ 1 171.0804 0.81 + 235.1115 C17H15O+ 1 235.1117 -0.91 + 237.1282 C17H17O+ 2 237.1274 3.3 + 253.1226 C17H17O2+ 2 253.1223 1.01 + 275.1434 C20H19O+ 2 275.143 1.14 + 277.159 C20H21O+ 2 277.1587 1.15 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 121.0649 8305.1 866 + 135.0807 3717.5 387 + 147.0809 1452.7 151 + 159.0806 1498.3 156 + 161.0964 2551.8 266 + 171.0806 2174.6 226 + 235.1115 3685.5 384 + 237.1282 2002.7 208 + 253.1226 9579.7 999 + 275.1434 1416.2 147 + 277.159 3383.3 352 +// diff --git a/UFZ/MSBNK-UFZ-WANA223013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA223013D9F1PH.txt new file mode 100644 index 00000000000..d134720c505 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223013D9F1PH.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-UFZ-WANA223013D9F1PH +RECORD_TITLE: Flumethasone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Flumethasone +CH$NAME: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H28F2O5 +CH$EXACT_MASS: 410.190480436 +CH$SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1 +CH$LINK: CAS 2135-17-3 +CH$LINK: CHEBI 34764 +CH$LINK: KEGG D04208 +CH$LINK: PUBCHEM CID:16490 +CH$LINK: INCHIKEY WXURHACBFYSXBI-GQKYHHCASA-N +CH$LINK: CHEMSPIDER 15632 +CH$LINK: COMPTOX DTXSID2045365 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.185 min +MS$FOCUSED_ION: BASE_PEAK 411.1975 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.1978 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8579514 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dr-0940000000-c1d18ef7a52d100076b2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0855 C8H11+ 1 107.0855 -0.64 + 121.0649 C8H9O+ 1 121.0648 0.88 + 135.0808 C9H11O+ 1 135.0804 2.8 + 145.0653 C10H9O+ 2 145.0648 3.61 + 147.0807 C10H11O+ 1 147.0804 1.79 + 159.0804 C11H11O+ 1 159.0804 -0.35 + 171.0809 C12H11O+ 2 171.0804 2.51 + 235.1116 C17H15O+ 1 235.1117 -0.72 + 237.1271 C17H17O+ 1 237.1274 -1.08 + 253.1228 C17H17O2+ 2 253.1223 1.8 + 277.1582 C20H21O+ 1 277.1587 -1.72 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 107.0855 2154.4 194 + 121.0649 11046.1 999 + 135.0808 3796 343 + 145.0653 2217 200 + 147.0807 1287 116 + 159.0804 1442 130 + 171.0809 2562.6 231 + 235.1116 3863.4 349 + 237.1271 1721.7 155 + 253.1228 4395.5 397 + 277.1582 2358.7 213 +// diff --git a/UFZ/MSBNK-UFZ-WANA2230155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2230155BE0PH.txt new file mode 100644 index 00000000000..2d84df92e57 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2230155BE0PH.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-UFZ-WANA2230155BE0PH +RECORD_TITLE: Flumethasone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Flumethasone +CH$NAME: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H28F2O5 +CH$EXACT_MASS: 410.190480436 +CH$SMILES: [H][C@@]12C[C@@H](C)[C@](O)(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C22H28F2O5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1 +CH$LINK: CAS 2135-17-3 +CH$LINK: CHEBI 34764 +CH$LINK: KEGG D04208 +CH$LINK: PUBCHEM CID:16490 +CH$LINK: INCHIKEY WXURHACBFYSXBI-GQKYHHCASA-N +CH$LINK: CHEMSPIDER 15632 +CH$LINK: COMPTOX DTXSID2045365 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.185 min +MS$FOCUSED_ION: BASE_PEAK 411.1975 +MS$FOCUSED_ION: PRECURSOR_M/Z 411.1978 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8579514 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0920000000-ca3069aa3a19095146c9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0855 C8H11+ 1 107.0855 0.07 + 121.065 C8H9O+ 1 121.0648 1.82 + 135.0806 C9H11O+ 1 135.0804 0.99 + 145.0651 C10H9O+ 1 145.0648 2.34 + 147.0807 C10H11O+ 1 147.0804 1.58 + 159.0809 C11H11O+ 2 159.0804 2.91 + 161.0965 C11H13O+ 2 161.0961 2.49 + 171.0806 C12H11O+ 1 171.0804 0.81 + 235.1119 C17H15O+ 2 235.1117 0.65 + 237.1267 C17H17O+ 1 237.1274 -2.94 + 253.1222 C17H17O2+ 1 253.1223 -0.62 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 107.0855 2405.4 144 + 121.065 16676.9 999 + 135.0806 3919.8 234 + 145.0651 2132.2 127 + 147.0807 1874.7 112 + 159.0809 2211.8 132 + 161.0965 2378.7 142 + 171.0806 3058.9 183 + 235.1119 5592.7 335 + 237.1267 1281.1 76 + 253.1222 3231.6 193 +// diff --git a/UFZ/MSBNK-UFZ-WANA223301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA223301AD6CPH.txt new file mode 100644 index 00000000000..7966ac29f2d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223301AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA223301AD6CPH +RECORD_TITLE: Enalapril; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Enalapril +CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H28N2O5 +CH$EXACT_MASS: 376.199821996 +CH$SMILES: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O +CH$IUPAC: InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1 +CH$LINK: CAS 75847-73-3 +CH$LINK: CHEBI 4784 +CH$LINK: KEGG D07892 +CH$LINK: PUBCHEM CID:5388962 +CH$LINK: INCHIKEY GBXSMTUPTTWBMN-XIRDDKMYSA-N +CH$LINK: CHEMSPIDER 4534998 +CH$LINK: COMPTOX DTXSID5022982 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.091 min +MS$FOCUSED_ION: BASE_PEAK 377.2081 +MS$FOCUSED_ION: PRECURSOR_M/Z 377.2071 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 45257664 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0009000000-7b7f3b927d2e2a906b3a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 234.149 C14H20NO2+ 1 234.1489 0.45 + 377.207 C20H29N2O5+ 1 377.2071 -0.36 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 234.149 43198.8 6 + 377.207 6488221 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA223303B085PH.txt b/UFZ/MSBNK-UFZ-WANA223303B085PH.txt new file mode 100644 index 00000000000..a44f264d898 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223303B085PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA223303B085PH +RECORD_TITLE: Enalapril; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Enalapril +CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H28N2O5 +CH$EXACT_MASS: 376.199821996 +CH$SMILES: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O +CH$IUPAC: InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1 +CH$LINK: CAS 75847-73-3 +CH$LINK: CHEBI 4784 +CH$LINK: KEGG D07892 +CH$LINK: PUBCHEM CID:5388962 +CH$LINK: INCHIKEY GBXSMTUPTTWBMN-XIRDDKMYSA-N +CH$LINK: CHEMSPIDER 4534998 +CH$LINK: COMPTOX DTXSID5022982 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.091 min +MS$FOCUSED_ION: BASE_PEAK 377.2081 +MS$FOCUSED_ION: PRECURSOR_M/Z 377.2071 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 45257664 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0059-0069000000-d98e24b86c498543388b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 130.0864 C6H12NO2+ 1 130.0863 0.78 + 134.0966 C9H12N+ 1 134.0964 1.18 + 234.149 C14H20NO2+ 1 234.1489 0.58 + 303.1705 C17H23N2O3+ 1 303.1703 0.49 + 377.2071 C20H29N2O5+ 1 377.2071 0.12 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 130.0864 82103.3 15 + 134.0966 24470.9 4 + 234.149 4664539.5 907 + 303.1705 1028355 200 + 377.2071 5132189.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA223305070APH.txt b/UFZ/MSBNK-UFZ-WANA223305070APH.txt new file mode 100644 index 00000000000..ac7dd0a43f4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223305070APH.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-UFZ-WANA223305070APH +RECORD_TITLE: Enalapril; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Enalapril +CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H28N2O5 +CH$EXACT_MASS: 376.199821996 +CH$SMILES: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O +CH$IUPAC: InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1 +CH$LINK: CAS 75847-73-3 +CH$LINK: CHEBI 4784 +CH$LINK: KEGG D07892 +CH$LINK: PUBCHEM CID:5388962 +CH$LINK: INCHIKEY GBXSMTUPTTWBMN-XIRDDKMYSA-N +CH$LINK: CHEMSPIDER 4534998 +CH$LINK: COMPTOX DTXSID5022982 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.091 min +MS$FOCUSED_ION: BASE_PEAK 377.2081 +MS$FOCUSED_ION: PRECURSOR_M/Z 377.2071 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 45257664 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0092000000-4fd7abc3b92dbfd5de66 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 102.0551 C4H8NO2+ 1 102.055 0.96 + 117.07 C9H9+ 1 117.0699 0.66 + 130.0864 C6H12NO2+ 1 130.0863 0.9 + 134.0966 C9H12N+ 1 134.0964 1.18 + 160.1123 C11H14N+ 1 160.1121 1.23 + 206.118 C12H16NO2+ 1 206.1176 2.33 + 206.1533 C13H20NO+ 1 206.1539 -2.9 + 234.1491 C14H20NO2+ 1 234.1489 1.04 + 280.1545 C15H22NO4+ 1 280.1543 0.76 + 303.1706 C17H23N2O3+ 1 303.1703 0.89 + 377.2073 C20H29N2O5+ 1 377.2071 0.53 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 102.0551 33097.7 3 + 117.07 128351.8 12 + 130.0864 431171.3 41 + 134.0966 148884.3 14 + 160.1123 212353.5 20 + 206.118 29641.7 2 + 206.1533 14410.5 1 + 234.1491 10273042 999 + 280.1545 22596.3 2 + 303.1706 1838840.5 178 + 377.2073 663997.3 64 +// diff --git a/UFZ/MSBNK-UFZ-WANA223311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA223311C9CFPH.txt new file mode 100644 index 00000000000..fdbed8237cb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223311C9CFPH.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-UFZ-WANA223311C9CFPH +RECORD_TITLE: Enalapril; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Enalapril +CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H28N2O5 +CH$EXACT_MASS: 376.199821996 +CH$SMILES: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O +CH$IUPAC: InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1 +CH$LINK: CAS 75847-73-3 +CH$LINK: CHEBI 4784 +CH$LINK: KEGG D07892 +CH$LINK: PUBCHEM CID:5388962 +CH$LINK: INCHIKEY GBXSMTUPTTWBMN-XIRDDKMYSA-N +CH$LINK: CHEMSPIDER 4534998 +CH$LINK: COMPTOX DTXSID5022982 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.086 min +MS$FOCUSED_ION: BASE_PEAK 377.208 +MS$FOCUSED_ION: PRECURSOR_M/Z 377.2071 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26211124 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0591000000-d4b280633a60226ba842 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.065 C4H8N+ 1 70.0651 -1.84 + 73.0647 C4H9O+ 1 73.0648 -1.55 + 91.0544 C7H7+ 1 91.0542 1.46 + 98.0605 C5H8NO+ 1 98.06 4.73 + 102.0549 C4H8NO2+ 1 102.055 -0.43 + 116.0706 C5H10NO2+ 1 116.0706 0.04 + 117.0698 C9H9+ 1 117.0699 -0.53 + 130.0862 C6H12NO2+ 1 130.0863 -0.63 + 134.0964 C9H12N+ 1 134.0964 -0.41 + 144.0811 C10H10N+ 1 144.0808 2.43 + 160.112 C11H14N+ 1 160.1121 -0.29 + 162.1275 C11H16N+ 1 162.1277 -1.43 + 206.1176 C12H16NO2+ 1 206.1176 0.08 + 206.1536 C13H20NO+ 1 206.1539 -1.59 + 232.1329 C14H18NO2+ 1 232.1332 -1.41 + 234.1488 C14H20NO2+ 1 234.1489 -0.41 + 303.1702 C17H23N2O3+ 1 303.1703 -0.49 + 377.2074 C20H29N2O5+ 1 377.2071 0.7 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 70.065 39062.1 3 + 73.0647 41892.5 4 + 91.0544 42608.3 4 + 98.0605 19299.5 1 + 102.0549 176490.5 17 + 116.0706 201983.7 20 + 117.0698 1250070.2 125 + 130.0862 1949123.9 195 + 134.0964 935390 93 + 144.0811 22991.1 2 + 160.112 2017065.2 202 + 162.1275 56077.6 5 + 206.1176 146433.9 14 + 206.1536 39726.4 3 + 232.1329 63881.5 6 + 234.1488 9972606 999 + 303.1702 1327068.5 132 + 377.2074 27035.1 2 +// diff --git a/UFZ/MSBNK-UFZ-WANA223313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA223313D9F1PH.txt new file mode 100644 index 00000000000..4a44662311a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223313D9F1PH.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-UFZ-WANA223313D9F1PH +RECORD_TITLE: Enalapril; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Enalapril +CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H28N2O5 +CH$EXACT_MASS: 376.199821996 +CH$SMILES: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O +CH$IUPAC: InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1 +CH$LINK: CAS 75847-73-3 +CH$LINK: CHEBI 4784 +CH$LINK: KEGG D07892 +CH$LINK: PUBCHEM CID:5388962 +CH$LINK: INCHIKEY GBXSMTUPTTWBMN-XIRDDKMYSA-N +CH$LINK: CHEMSPIDER 4534998 +CH$LINK: COMPTOX DTXSID5022982 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.086 min +MS$FOCUSED_ION: BASE_PEAK 377.208 +MS$FOCUSED_ION: PRECURSOR_M/Z 377.2071 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26211124 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0920000000-63f0d4318cf7280c8f52 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.71 + 70.0651 C4H8N+ 1 70.0651 -1.07 + 73.0647 C4H9O+ 1 73.0648 -0.61 + 91.0543 C7H7+ 1 91.0542 0.79 + 98.0602 C5H8NO+ 1 98.06 1.77 + 102.055 C4H8NO2+ 1 102.055 0.77 + 105.0701 C8H9+ 1 105.0699 1.75 + 116.0708 C5H10NO2+ 1 116.0706 1.42 + 117.0699 C9H9+ 1 117.0699 0.57 + 118.0733 C4H10N2O2+ 1 118.0737 -3.61 + 119.0854 C9H11+ 1 119.0855 -0.84 + 130.0863 C6H12NO2+ 1 130.0863 0.66 + 134.0965 C9H12N+ 1 134.0964 0.73 + 142.0863 C7H12NO2+ 1 142.0863 0.13 + 143.0852 C11H11+ 1 143.0855 -2.05 + 144.0807 C10H10N+ 1 144.0808 -0.22 + 160.1122 C11H14N+ 1 160.1121 0.85 + 162.128 C11H16N+ 1 162.1277 1.39 + 188.1075 C12H14NO+ 1 188.107 2.67 + 206.1178 C12H16NO2+ 1 206.1176 1.12 + 232.1335 C14H18NO2+ 1 232.1332 1.35 + 234.149 C14H20NO2+ 1 234.1489 0.83 + 303.1706 C17H23N2O3+ 1 303.1703 0.92 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 56.0493 209183.8 74 + 70.0651 67226.7 24 + 73.0647 152905.9 54 + 91.0543 301533.1 107 + 98.0602 25427.5 9 + 102.055 366137 131 + 105.0701 20712.5 7 + 116.0708 181970.9 65 + 117.0699 2722248.5 974 + 118.0733 166861.3 59 + 119.0854 11872.2 4 + 130.0863 2228646.8 798 + 134.0965 1081560.6 387 + 142.0863 24078.5 8 + 143.0852 13613.1 4 + 144.0807 29787.2 10 + 160.1122 2654864 950 + 162.128 46161.8 16 + 188.1075 21706.3 7 + 206.1178 152793 54 + 232.1335 67540.8 24 + 234.149 2789437 999 + 303.1706 232922 83 +// diff --git a/UFZ/MSBNK-UFZ-WANA2233155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2233155BE0PH.txt new file mode 100644 index 00000000000..ae37edb9f9c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2233155BE0PH.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-UFZ-WANA2233155BE0PH +RECORD_TITLE: Enalapril; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Enalapril +CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H28N2O5 +CH$EXACT_MASS: 376.199821996 +CH$SMILES: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O +CH$IUPAC: InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1 +CH$LINK: CAS 75847-73-3 +CH$LINK: CHEBI 4784 +CH$LINK: KEGG D07892 +CH$LINK: PUBCHEM CID:5388962 +CH$LINK: INCHIKEY GBXSMTUPTTWBMN-XIRDDKMYSA-N +CH$LINK: CHEMSPIDER 4534998 +CH$LINK: COMPTOX DTXSID5022982 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.086 min +MS$FOCUSED_ION: BASE_PEAK 377.208 +MS$FOCUSED_ION: PRECURSOR_M/Z 377.2071 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26211124 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-02u0-1900000000-e125a8e9004a7e03064c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.32 + 70.065 C4H8N+ 1 70.0651 -2.05 + 73.0647 C4H9O+ 1 73.0648 -1.02 + 91.0542 C7H7+ 1 91.0542 0.2 + 98.0599 C5H8NO+ 1 98.06 -1.34 + 102.055 C4H8NO2+ 1 102.055 0.25 + 105.07 C8H9+ 1 105.0699 1.17 + 116.0707 C5H10NO2+ 1 116.0706 0.7 + 117.0699 C9H9+ 1 117.0699 -0.01 + 118.0732 C4H10N2O2+ 1 118.0737 -4.06 + 119.0858 C9H11+ 1 119.0855 2.55 + 130.0862 C6H12NO2+ 1 130.0863 -0.04 + 134.0964 C9H12N+ 1 134.0964 0.05 + 142.0864 C7H12NO2+ 1 142.0863 0.77 + 143.0859 C11H11+ 1 143.0855 2.64 + 144.0808 C10H10N+ 1 144.0808 0.1 + 160.1121 C11H14N+ 1 160.1121 0.09 + 162.1277 C11H16N+ 1 162.1277 0.08 + 206.1176 C12H16NO2+ 1 206.1176 0.08 + 232.1331 C14H18NO2+ 1 232.1332 -0.49 + 234.1489 C14H20NO2+ 1 234.1489 0.18 + 303.1713 C17H23N2O3+ 1 303.1703 3.24 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 56.0492 389941.3 110 + 70.065 83833.1 23 + 73.0647 196418.4 55 + 91.0542 1204081 340 + 98.0599 25271.8 7 + 102.055 582440.1 164 + 105.07 40108.1 11 + 116.0707 117538.3 33 + 117.0699 3535748.5 999 + 118.0732 160670.9 45 + 119.0858 19955.4 5 + 130.0862 1550766.8 438 + 134.0964 723877.2 204 + 142.0864 23337 6 + 143.0859 24262.1 6 + 144.0808 22641.1 6 + 160.1121 1930599 545 + 162.1277 18689.2 5 + 206.1176 69187.5 19 + 232.1331 32251.5 9 + 234.1489 488930 138 + 303.1713 17315.5 4 +// diff --git a/UFZ/MSBNK-UFZ-WANA2233213166PH.txt b/UFZ/MSBNK-UFZ-WANA2233213166PH.txt new file mode 100644 index 00000000000..2519b4b9ea3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2233213166PH.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-UFZ-WANA2233213166PH +RECORD_TITLE: Enalapril; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Enalapril +CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H28N2O5 +CH$EXACT_MASS: 376.199821996 +CH$SMILES: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O +CH$IUPAC: InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1 +CH$LINK: CAS 75847-73-3 +CH$LINK: CHEBI 4784 +CH$LINK: KEGG D07892 +CH$LINK: PUBCHEM CID:5388962 +CH$LINK: INCHIKEY GBXSMTUPTTWBMN-XIRDDKMYSA-N +CH$LINK: CHEMSPIDER 4534998 +CH$LINK: COMPTOX DTXSID5022982 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.096 min +MS$FOCUSED_ION: BASE_PEAK 377.2079 +MS$FOCUSED_ION: PRECURSOR_M/Z 377.2071 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 41445436 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014l-4900000000-ea791fcd73a0bbc31f1c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.41 + 70.065 C4H8N+ 1 70.0651 -2.17 + 73.0647 C4H9O+ 1 73.0648 -1.46 + 82.0648 C5H8N+ 1 82.0651 -3.7 + 91.0542 C7H7+ 1 91.0542 0.02 + 98.0598 C5H8NO+ 1 98.06 -1.95 + 102.055 C4H8NO2+ 1 102.055 0.07 + 105.0699 C8H9+ 1 105.0699 -0.23 + 115.0542 C9H7+ 1 115.0542 0.06 + 116.0706 C5H10NO2+ 1 116.0706 0.32 + 117.0699 C9H9+ 1 117.0699 -0.07 + 128.0616 C10H8+ 1 128.0621 -3.42 + 130.0862 C6H12NO2+ 1 130.0863 -0.15 + 134.0964 C9H12N+ 1 134.0964 0.07 + 142.0858 C7H12NO2+ 1 142.0863 -3.28 + 143.0858 C11H11+ 1 143.0855 1.81 + 160.1121 C11H14N+ 1 160.1121 0.2 + 206.1175 C12H16NO2+ 1 206.1176 -0.17 + 232.1329 C14H18NO2+ 1 232.1332 -1.3 + 234.1489 C14H20NO2+ 1 234.1489 0.22 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 56.0492 1187470.5 152 + 70.065 244830.5 31 + 73.0647 409030.3 52 + 82.0648 25428.8 3 + 91.0542 5526447 710 + 98.0598 63147.6 8 + 102.055 1401948.2 180 + 105.0699 121002.4 15 + 115.0542 61376.5 7 + 116.0706 148768 19 + 117.0699 7773483.5 999 + 128.0616 30228.1 3 + 130.0862 1705109.8 219 + 134.0964 855003.3 109 + 142.0858 32080.8 4 + 143.0858 82209.9 10 + 160.1121 2103924.8 270 + 206.1175 40173.6 5 + 232.1329 34369.5 4 + 234.1489 147866.6 19 +// diff --git a/UFZ/MSBNK-UFZ-WANA2233237762PH.txt b/UFZ/MSBNK-UFZ-WANA2233237762PH.txt new file mode 100644 index 00000000000..0c1828884cb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2233237762PH.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-UFZ-WANA2233237762PH +RECORD_TITLE: Enalapril; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Enalapril +CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H28N2O5 +CH$EXACT_MASS: 376.199821996 +CH$SMILES: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O +CH$IUPAC: InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1 +CH$LINK: CAS 75847-73-3 +CH$LINK: CHEBI 4784 +CH$LINK: KEGG D07892 +CH$LINK: PUBCHEM CID:5388962 +CH$LINK: INCHIKEY GBXSMTUPTTWBMN-XIRDDKMYSA-N +CH$LINK: CHEMSPIDER 4534998 +CH$LINK: COMPTOX DTXSID5022982 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.096 min +MS$FOCUSED_ION: BASE_PEAK 377.2079 +MS$FOCUSED_ION: PRECURSOR_M/Z 377.2071 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 41445436 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kf-9800000000-a27d9735cd73debb71aa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.54 + 70.065 C4H8N+ 1 70.0651 -1.84 + 73.0647 C4H9O+ 1 73.0648 -1.46 + 74.0237 C2H4NO2+ 1 74.0237 -0.01 + 82.065 C5H8N+ 1 82.0651 -1.84 + 91.0542 C7H7+ 1 91.0542 -0.23 + 98.0599 C5H8NO+ 1 98.06 -1.8 + 102.0549 C4H8NO2+ 1 102.055 -0.23 + 105.0699 C8H9+ 1 105.0699 0.57 + 115.0543 C9H7+ 1 115.0542 0.33 + 116.0705 C5H10NO2+ 1 116.0706 -1.06 + 117.0698 C9H9+ 1 117.0699 -0.26 + 128.0619 C10H8+ 1 128.0621 -0.8 + 130.0862 C6H12NO2+ 1 130.0863 -0.5 + 134.0964 C9H12N+ 1 134.0964 0.07 + 142.0866 C7H12NO2+ 1 142.0863 2.73 + 143.0856 C11H11+ 1 143.0855 0.53 + 160.1121 C11H14N+ 1 160.1121 -0.08 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 56.0492 1230693.5 159 + 70.065 247999.7 32 + 73.0647 256595.9 33 + 74.0237 34269.5 4 + 82.065 57899.4 7 + 91.0542 7705599 999 + 98.0599 48927.2 6 + 102.0549 1144932.2 148 + 105.0699 87735.8 11 + 115.0543 128740.8 16 + 116.0705 87228.5 11 + 117.0698 6168559.5 799 + 128.0619 51874.2 6 + 130.0862 569451.6 73 + 134.0964 317879.8 41 + 142.0866 46100.6 5 + 143.0856 58796.6 7 + 160.1121 765592.8 99 +// diff --git a/UFZ/MSBNK-UFZ-WANA223325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA223325AF82PH.txt new file mode 100644 index 00000000000..7c9c99c2789 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223325AF82PH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA223325AF82PH +RECORD_TITLE: Enalapril; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Enalapril +CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H28N2O5 +CH$EXACT_MASS: 376.199821996 +CH$SMILES: CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=O +CH$IUPAC: InChI=1S/C20H28N2O5/c1-3-27-20(26)16(12-11-15-8-5-4-6-9-15)21-14(2)18(23)22-13-7-10-17(22)19(24)25/h4-6,8-9,14,16-17,21H,3,7,10-13H2,1-2H3,(H,24,25)/t14-,16-,17-/m0/s1 +CH$LINK: CAS 75847-73-3 +CH$LINK: CHEBI 4784 +CH$LINK: KEGG D07892 +CH$LINK: PUBCHEM CID:5388962 +CH$LINK: INCHIKEY GBXSMTUPTTWBMN-XIRDDKMYSA-N +CH$LINK: CHEMSPIDER 4534998 +CH$LINK: COMPTOX DTXSID5022982 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.096 min +MS$FOCUSED_ION: BASE_PEAK 377.2079 +MS$FOCUSED_ION: PRECURSOR_M/Z 377.2071 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 41445436 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kf-9500000000-b876cfef595f02994385 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.27 + 70.065 C4H8N+ 1 70.0651 -1.84 + 73.0647 C4H9O+ 1 73.0648 -1.56 + 74.0234 C2H4NO2+ 1 74.0237 -3.73 + 82.0652 C5H8N+ 1 82.0651 1.32 + 91.0542 C7H7+ 1 91.0542 0.02 + 102.055 C4H8NO2+ 1 102.055 0.22 + 105.0698 C8H9+ 1 105.0699 -0.66 + 115.0543 C9H7+ 1 115.0542 0.39 + 116.0706 C5H10NO2+ 1 116.0706 -0.2 + 117.0699 C9H9+ 1 117.0699 0 + 128.062 C10H8+ 1 128.0621 -0.56 + 130.0862 C6H12NO2+ 1 130.0863 -0.15 + 134.0965 C9H12N+ 1 134.0964 0.3 + 160.112 C11H14N+ 1 160.1121 -0.37 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 56.0492 942553.5 117 + 70.065 256546 32 + 73.0647 115307 14 + 74.0234 46260 5 + 82.0652 27606 3 + 91.0542 8006181 999 + 102.055 551513.5 68 + 105.0698 89055.3 11 + 115.0543 261321.7 32 + 116.0706 29103.7 3 + 117.0699 4153469.5 518 + 128.062 40223.5 5 + 130.0862 162488 20 + 134.0965 73056.1 9 + 160.112 193218.1 24 +// diff --git a/UFZ/MSBNK-UFZ-WANA223601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA223601AD6CPH.txt new file mode 100644 index 00000000000..bb0f4f1441f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223601AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA223601AD6CPH +RECORD_TITLE: Cyproterone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cyproterone +CH$NAME: (1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H27ClO3 +CH$EXACT_MASS: 374.164872404 +CH$SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C +CH$IUPAC: InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12-,13+,14-,15-,16-,20-,21-,22-/m0/s1 +CH$LINK: CAS 2098-66-0 +CH$LINK: CHEBI 50742 +CH$LINK: KEGG D07766 +CH$LINK: PUBCHEM CID:5284537 +CH$LINK: INCHIKEY DUSHUSLJJMDGTE-ZJPMUUANSA-N +CH$LINK: CHEMSPIDER 4447594 +CH$LINK: COMPTOX DTXSID3022873 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.716 min +MS$FOCUSED_ION: BASE_PEAK 303.2319 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.1721 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9591165 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0009000000-331cc4181305278a24e4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 375.1716 C22H28ClO3+ 1 375.1721 -1.5 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 375.1716 207525.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA223603B085PH.txt b/UFZ/MSBNK-UFZ-WANA223603B085PH.txt new file mode 100644 index 00000000000..c598739e5f7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223603B085PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA223603B085PH +RECORD_TITLE: Cyproterone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cyproterone +CH$NAME: (1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H27ClO3 +CH$EXACT_MASS: 374.164872404 +CH$SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C +CH$IUPAC: InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12-,13+,14-,15-,16-,20-,21-,22-/m0/s1 +CH$LINK: CAS 2098-66-0 +CH$LINK: CHEBI 50742 +CH$LINK: KEGG D07766 +CH$LINK: PUBCHEM CID:5284537 +CH$LINK: INCHIKEY DUSHUSLJJMDGTE-ZJPMUUANSA-N +CH$LINK: CHEMSPIDER 4447594 +CH$LINK: COMPTOX DTXSID3022873 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.716 min +MS$FOCUSED_ION: BASE_PEAK 303.2319 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.1721 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9591165 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0009000000-16e828152b47c1df3e0c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 219.0563 C13H12ClO+ 1 219.0571 -3.88 + 279.1732 C20H23O+ 2 279.1743 -4.21 + 321.1837 C22H25O2+ 1 321.1849 -3.84 + 357.1604 C22H26ClO2+ 1 357.1616 -3.25 + 375.1708 C22H28ClO3+ 1 375.1721 -3.61 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 219.0563 2508.1 5 + 279.1732 2077.1 4 + 321.1837 17268.9 37 + 357.1604 11355.2 24 + 375.1708 462727.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA223605070APH.txt b/UFZ/MSBNK-UFZ-WANA223605070APH.txt new file mode 100644 index 00000000000..8df014a366c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223605070APH.txt @@ -0,0 +1,170 @@ +ACCESSION: MSBNK-UFZ-WANA223605070APH +RECORD_TITLE: Cyproterone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cyproterone +CH$NAME: (1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H27ClO3 +CH$EXACT_MASS: 374.164872404 +CH$SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C +CH$IUPAC: InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12-,13+,14-,15-,16-,20-,21-,22-/m0/s1 +CH$LINK: CAS 2098-66-0 +CH$LINK: CHEBI 50742 +CH$LINK: KEGG D07766 +CH$LINK: PUBCHEM CID:5284537 +CH$LINK: INCHIKEY DUSHUSLJJMDGTE-ZJPMUUANSA-N +CH$LINK: CHEMSPIDER 4447594 +CH$LINK: COMPTOX DTXSID3022873 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.716 min +MS$FOCUSED_ION: BASE_PEAK 303.2319 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.1721 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9591165 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0129000000-c1b4ad328e49d988c397 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 119.0851 C9H11+ 1 119.0855 -3.25 + 131.0855 C10H11+ 1 131.0855 -0.21 + 133.1012 C10H13+ 1 133.1012 0.25 + 137.0958 C9H13O+ 1 137.0961 -2.27 + 145.1013 C11H13+ 1 145.1012 0.93 + 147.0805 C10H11O+ 1 147.0804 0.43 + 147.1168 C11H15+ 1 147.1168 -0.25 + 151.1114 C10H15O+ 1 151.1117 -2.46 + 155.086 C12H11+ 1 155.0855 3.12 + 159.0805 C11H11O+ 1 159.0804 0.12 + 159.117 C12H15+ 1 159.1168 0.84 + 163.1122 C11H15O+ 1 163.1117 2.74 + 175.1117 C12H15O+ 1 175.1117 -0.22 + 181.0409 C10H10ClO+ 1 181.0415 -3.19 + 183.0569 C10H12ClO+ 1 183.0571 -1.47 + 185.096 C13H13O+ 1 185.0961 -0.64 + 189.1274 C13H17O+ 1 189.1274 -0.19 + 193.0414 C11H10ClO+ 1 193.0415 -0.52 + 199.1113 C14H15O+ 1 199.1117 -2.11 + 201.1272 C14H17O+ 1 201.1274 -1.08 + 203.062 C13H12Cl+ 1 203.0622 -1.14 + 205.0416 C12H10ClO+ 1 205.0415 0.88 + 207.0573 C12H12ClO+ 1 207.0571 0.97 + 219.057 C13H12ClO+ 1 219.0571 -0.53 + 221.0727 C13H14ClO+ 1 221.0728 -0.24 + 235.1482 C18H19+ 1 235.1481 0.43 + 237.1273 C17H17O+ 1 237.1274 -0.57 + 237.1639 C18H21+ 1 237.1638 0.36 + 239.1426 C17H19O+ 1 239.143 -2.02 + 245.073 C15H14ClO+ 1 245.0728 0.75 + 247.1478 C19H19+ 1 247.1481 -1.34 + 249.1262 C18H17O+ 2 249.1274 -4.96 + 249.1644 C19H21+ 1 249.1638 2.47 + 251.1433 C18H19O+ 1 251.143 0.99 + 251.1792 C19H23+ 1 251.1794 -0.75 + 253.1587 C18H21O+ 1 253.1587 -0.03 + 259.0877 C16H16ClO+ 1 259.0884 -2.97 + 261.164 C20H21+ 1 261.1638 0.75 + 263.1433 C19H19O+ 1 263.143 0.8 + 265.1588 C19H21O+ 1 265.1587 0.23 + 273.1036 C17H18ClO+ 1 273.1041 -1.61 + 275.1788 C21H23+ 1 275.1794 -2.1 + 277.1578 C20H21O+ 2 277.1587 -3.04 + 278.166 C20H22O+ 1 278.1665 -1.76 + 279.174 C20H23O+ 1 279.1743 -1.15 + 287.1199 C18H20ClO+ 1 287.1197 0.62 + 291.1753 C21H23O+ 1 291.1743 3.22 + 293.1532 C20H21O2+ 1 293.1536 -1.56 + 293.1898 C21H25O+ 1 293.19 -0.65 + 297.1412 C20H22Cl+ 1 297.1405 2.34 + 297.1858 C20H25O2+ 1 297.1849 3.1 + 303.1739 C22H23O+ 1 303.1743 -1.4 + 306.1622 C21H22O2+ 1 306.1614 2.49 + 313.1351 C20H22ClO+ 1 313.1354 -0.99 + 314.1424 C20H23ClO+ 1 314.1432 -2.39 + 315.1507 C20H24ClO+ 1 315.151 -1.16 + 321.1846 C22H25O2+ 1 321.1849 -0.99 + 329.1661 C21H26ClO+ 1 329.1667 -1.84 + 339.1511 C22H24ClO+ 1 339.151 0.09 + 339.1949 C22H27O3+ 1 339.1955 -1.76 + 357.161 C22H26ClO2+ 1 357.1616 -1.54 + 375.1716 C22H28ClO3+ 1 375.1721 -1.58 +PK$NUM_PEAK: 62 +PK$PEAK: m/z int. rel.int. + 119.0851 2032.1 8 + 131.0855 1575.4 6 + 133.1012 4834.2 20 + 137.0958 1140.3 4 + 145.1013 2917.6 12 + 147.0805 1850.3 7 + 147.1168 10758.9 45 + 151.1114 1122.9 4 + 155.086 1201.4 5 + 159.0805 1214.6 5 + 159.117 1064.5 4 + 163.1122 2221.4 9 + 175.1117 5225.8 22 + 181.0409 2604 11 + 183.0569 1424.8 6 + 185.096 2971 12 + 189.1274 2076.7 8 + 193.0414 1274.3 5 + 199.1113 1504.1 6 + 201.1272 2564.3 10 + 203.062 1612.8 6 + 205.0416 2982.6 12 + 207.0573 1451 6 + 219.057 16319 69 + 221.0727 2632.3 11 + 235.1482 2840.2 12 + 237.1273 1378.6 5 + 237.1639 1193.9 5 + 239.1426 2175.8 9 + 245.073 3594.8 15 + 247.1478 2658.5 11 + 249.1262 1158.8 4 + 249.1644 2419.7 10 + 251.1433 4192.1 17 + 251.1792 1326.2 5 + 253.1587 2155.4 9 + 259.0877 2963.3 12 + 261.164 4812.3 20 + 263.1433 2638.1 11 + 265.1588 1289.8 5 + 273.1036 4758.8 20 + 275.1788 2207.3 9 + 277.1578 5002.4 21 + 278.166 3560.3 15 + 279.174 19735.4 83 + 287.1199 1705.8 7 + 291.1753 1184 5 + 293.1532 5125.7 21 + 293.1898 4850.5 20 + 297.1412 1716.5 7 + 297.1858 1883.8 7 + 303.1739 8683.1 36 + 306.1622 1999.7 8 + 313.1351 9041 38 + 314.1424 6103 25 + 315.1507 11058.9 46 + 321.1846 74740.3 316 + 329.1661 3463.8 14 + 339.1511 3935.1 16 + 339.1949 3622.7 15 + 357.161 32060.4 135 + 375.1716 235549.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA223611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA223611C9CFPH.txt new file mode 100644 index 00000000000..4496848dbad --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223611C9CFPH.txt @@ -0,0 +1,358 @@ +ACCESSION: MSBNK-UFZ-WANA223611C9CFPH +RECORD_TITLE: Cyproterone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cyproterone +CH$NAME: (1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H27ClO3 +CH$EXACT_MASS: 374.164872404 +CH$SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C +CH$IUPAC: InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12-,13+,14-,15-,16-,20-,21-,22-/m0/s1 +CH$LINK: CAS 2098-66-0 +CH$LINK: CHEBI 50742 +CH$LINK: KEGG D07766 +CH$LINK: PUBCHEM CID:5284537 +CH$LINK: INCHIKEY DUSHUSLJJMDGTE-ZJPMUUANSA-N +CH$LINK: CHEMSPIDER 4447594 +CH$LINK: COMPTOX DTXSID3022873 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.744 min +MS$FOCUSED_ION: BASE_PEAK 303.232 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.1721 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9443394 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0694000000-5774c94fc6f0d75484b2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0283 C2H5O2+ 1 61.0284 -2.5 + 69.0334 C4H5O+ 1 69.0335 -0.73 + 69.0696 C5H9+ 1 69.0699 -3.5 + 79.0542 C6H7+ 1 79.0542 -0.8 + 81.0696 C6H9+ 1 81.0699 -3.37 + 83.0488 C5H7O+ 1 83.0491 -3.99 + 85.0646 C5H9O+ 1 85.0648 -2.08 + 87.0438 C4H7O2+ 1 87.0441 -2.8 + 91.054 C7H7+ 1 91.0542 -2.98 + 93.0697 C7H9+ 1 93.0699 -1.87 + 95.0488 C6H7O+ 1 95.0491 -3.3 + 95.0854 C7H11+ 1 95.0855 -1.54 + 97.0646 C6H9O+ 1 97.0648 -1.68 + 105.0696 C8H9+ 1 105.0699 -2.75 + 107.0852 C8H11+ 1 107.0855 -3.42 + 109.0645 C7H9O+ 1 109.0648 -2.94 + 109.1008 C8H13+ 1 109.1012 -3.3 + 111.0802 C7H11O+ 1 111.0804 -2.13 + 119.0852 C9H11+ 1 119.0855 -3.09 + 121.0645 C8H9O+ 1 121.0648 -2.65 + 121.101 C9H13+ 1 121.1012 -1.71 + 123.0801 C8H11O+ 1 123.0804 -3.05 + 131.0854 C10H11+ 1 131.0855 -1.02 + 133.0646 C9H9O+ 1 133.0648 -1.4 + 133.1008 C10H13+ 1 133.1012 -2.5 + 135.0805 C9H11O+ 1 135.0804 0.77 + 135.1165 C10H15+ 1 135.1168 -2.12 + 137.0956 C9H13O+ 1 137.0961 -3.48 + 141.0468 C8H10Cl+ 1 141.0466 1.43 + 143.0851 C11H11+ 1 143.0855 -3.12 + 145.0643 C10H9O+ 1 145.0648 -3.34 + 145.1008 C11H13+ 1 145.1012 -2.55 + 147.08 C10H11O+ 1 147.0804 -2.88 + 147.1164 C11H15+ 1 147.1168 -3.14 + 149.0956 C10H13O+ 1 149.0961 -3.46 + 151.1113 C10H15O+ 1 151.1117 -2.61 + 155.0257 C8H8ClO+ 1 155.0258 -0.78 + 155.0851 C12H11+ 1 155.0855 -2.55 + 157.1008 C12H13+ 1 157.1012 -2.14 + 159.08 C11H11O+ 1 159.0804 -2.75 + 159.1164 C12H15+ 1 159.1168 -2.9 + 161.0957 C11H13O+ 1 161.0961 -2.63 + 163.1114 C11H15O+ 1 163.1117 -2.04 + 167.0252 C9H8ClO+ 1 167.0258 -3.71 + 169.0415 C9H10ClO+ 1 169.0415 0.13 + 169.1009 C13H13+ 1 169.1012 -1.86 + 171.0802 C12H11O+ 1 171.0804 -1.33 + 171.1164 C13H15+ 1 171.1168 -2.36 + 173.0959 C12H13O+ 1 173.0961 -1.12 + 173.1321 C13H17+ 1 173.1325 -2.06 + 175.1113 C12H15O+ 1 175.1117 -2.58 + 177.0461 C11H10Cl+ 1 177.0466 -2.82 + 177.1271 C12H17O+ 1 177.1274 -1.85 + 179.0621 C11H12Cl+ 1 179.0622 -0.64 + 181.041 C10H10ClO+ 1 181.0415 -2.85 + 181.0773 C11H14Cl+ 1 181.0779 -3.31 + 181.101 C14H13+ 1 181.1012 -1.16 + 183.0568 C10H12ClO+ 1 183.0571 -1.71 + 183.1163 C14H15+ 1 183.1168 -2.63 + 185.0956 C13H13O+ 1 185.0961 -2.61 + 185.1325 C14H17+ 1 185.1325 0.14 + 187.1112 C13H15O+ 1 187.1117 -3.05 + 189.046 C12H10Cl+ 1 189.0466 -3.1 + 189.127 C13H17O+ 1 189.1274 -1.95 + 191.0258 C11H8ClO+ 1 191.0258 0.04 + 191.0617 C12H12Cl+ 1 191.0622 -2.72 + 193.0408 C11H10ClO+ 1 193.0415 -3.65 + 195.0566 C11H12ClO+ 1 195.0571 -2.49 + 195.1164 C15H15+ 1 195.1168 -2.34 + 196.1237 C15H16+ 1 196.1247 -4.73 + 197.0954 C14H13O+ 1 197.0961 -3.72 + 197.1326 C15H17+ 1 197.1325 0.42 + 199.1113 C14H15O+ 1 199.1117 -2.13 + 201.0464 C13H10Cl+ 1 201.0466 -0.89 + 201.1269 C14H17O+ 1 201.1274 -2.62 + 203.0621 C13H12Cl+ 1 203.0622 -0.55 + 205.0408 C12H10ClO+ 1 205.0415 -3.31 + 205.0773 C13H14Cl+ 1 205.0779 -2.83 + 207.0566 C12H12ClO+ 1 207.0571 -2.74 + 207.1165 C16H15+ 1 207.1168 -1.63 + 209.0957 C15H13O+ 1 209.0961 -1.99 + 209.1318 C16H17+ 1 209.1325 -3.12 + 211.1116 C15H15O+ 1 211.1117 -0.64 + 213.127 C15H17O+ 1 213.1274 -1.76 + 215.0612 C14H12Cl+ 1 215.0622 -4.65 + 217.0773 C14H14Cl+ 1 217.0779 -2.76 + 217.1014 C17H13+ 1 217.1012 1.15 + 219.0565 C13H12ClO+ 1 219.0571 -2.67 + 219.1163 C17H15+ 1 219.1168 -2.46 + 221.0719 C13H14ClO+ 1 221.0728 -4.01 + 221.0952 C16H13O+ 1 221.0961 -3.9 + 221.1318 C17H17+ 1 221.1325 -3.11 + 223.1112 C16H15O+ 1 223.1117 -2.48 + 223.1478 C17H19+ 1 223.1481 -1.56 + 225.1269 C16H17O+ 1 225.1274 -2.24 + 227.0617 C15H12Cl+ 1 227.0622 -2.36 + 227.1055 C15H15O2+ 1 227.1067 -4.99 + 229.0774 C15H14Cl+ 1 229.0779 -2.12 + 231.0929 C15H16Cl+ 1 231.0935 -2.42 + 233.0722 C14H14ClO+ 1 233.0728 -2.48 + 233.1316 C18H17+ 1 233.1325 -3.59 + 235.1119 C17H15O+ 1 235.1117 0.58 + 235.1477 C18H19+ 1 235.1481 -1.92 + 237.1267 C17H17O+ 1 237.1274 -2.75 + 237.1634 C18H21+ 1 237.1638 -1.76 + 238.134 C17H18O+ 2 238.1352 -4.97 + 239.1422 C17H19O+ 1 239.143 -3.41 + 241.0773 C16H14Cl+ 1 241.0779 -2.5 + 243.0933 C16H16Cl+ 1 243.0935 -0.7 + 245.0722 C15H14ClO+ 1 245.0728 -2.32 + 245.1086 C16H18Cl+ 1 245.1092 -2.17 + 245.1334 C19H17+ 1 245.1325 3.59 + 247.1478 C19H19+ 1 247.1481 -1.24 + 249.1267 C18H17O+ 1 249.1274 -2.77 + 249.1632 C19H21+ 1 249.1638 -2.26 + 251.1423 C18H19O+ 1 251.143 -3.1 + 251.1789 C19H23+ 1 251.1794 -2.04 + 253.1581 C18H21O+ 1 253.1587 -2.34 + 255.0939 C17H16Cl+ 1 255.0935 1.51 + 257.1085 C17H18Cl+ 1 257.1092 -2.7 + 259.0876 C16H16ClO+ 1 259.0884 -3.22 + 259.1476 C20H19+ 1 259.1481 -1.98 + 260.1559 C20H20+ 1 260.156 -0.39 + 261.1278 C19H17O+ 1 261.1274 1.47 + 261.1633 C20H21+ 1 261.1638 -1.96 + 263.1423 C19H19O+ 1 263.143 -2.71 + 264.1505 C19H20O+ 1 264.1509 -1.48 + 265.1956 C20H25+ 1 265.1951 1.9 + 269.1083 C18H18Cl+ 1 269.1092 -3.19 + 271.0883 C17H16ClO+ 1 271.0884 -0.53 + 271.1251 C18H20Cl+ 1 271.1248 1.02 + 273.1036 C17H18ClO+ 1 273.1041 -1.85 + 275.1196 C17H20ClO+ 1 275.1197 -0.61 + 275.1789 C21H23+ 1 275.1794 -1.99 + 277.158 C20H21O+ 1 277.1587 -2.49 + 278.1663 C20H22O+ 1 278.1665 -0.88 + 279.1736 C20H23O+ 1 279.1743 -2.68 + 283.0873 C18H16ClO+ 1 283.0884 -3.79 + 285.1636 C22H21+ 1 285.1638 -0.7 + 287.1189 C18H20ClO+ 1 287.1197 -2.76 + 289.1348 C18H22ClO+ 1 289.1354 -2.1 + 293.1529 C20H21O2+ 1 293.1536 -2.36 + 293.1894 C21H25O+ 1 293.19 -1.97 + 297.1394 C20H22Cl+ 1 297.1405 -3.69 + 297.1837 C20H25O2+ 1 297.1849 -4.16 + 299.1195 C19H20ClO+ 1 299.1197 -0.77 + 303.1736 C22H23O+ 2 303.1743 -2.58 + 306.1611 C21H22O2+ 1 306.1614 -1.07 + 313.1345 C20H22ClO+ 1 313.1354 -2.94 + 314.1425 C20H23ClO+ 1 314.1432 -2.1 + 315.1502 C20H24ClO+ 1 315.151 -2.52 + 321.1841 C22H25O2+ 1 321.1849 -2.64 + 329.1663 C21H26ClO+ 1 329.1667 -1.17 + 339.1942 C22H27O3+ 1 339.1955 -3.76 + 357.1606 C22H26ClO2+ 1 357.1616 -2.84 + 375.171 C22H28ClO3+ 1 375.1721 -3.17 +PK$NUM_PEAK: 156 +PK$PEAK: m/z int. rel.int. + 61.0283 1736 17 + 69.0334 1972.9 20 + 69.0696 1784 18 + 79.0542 2480 25 + 81.0696 5007.1 51 + 83.0488 4103.3 42 + 85.0646 6584.8 67 + 87.0438 9219.3 95 + 91.054 1520.8 15 + 93.0697 6599.3 68 + 95.0488 3222.7 33 + 95.0854 5965.6 61 + 97.0646 4843.2 49 + 105.0696 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375.171 83952.1 865 +// diff --git a/UFZ/MSBNK-UFZ-WANA223613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA223613D9F1PH.txt new file mode 100644 index 00000000000..42a4ba66137 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223613D9F1PH.txt @@ -0,0 +1,402 @@ +ACCESSION: MSBNK-UFZ-WANA223613D9F1PH +RECORD_TITLE: Cyproterone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cyproterone +CH$NAME: (1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H27ClO3 +CH$EXACT_MASS: 374.164872404 +CH$SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C +CH$IUPAC: InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12-,13+,14-,15-,16-,20-,21-,22-/m0/s1 +CH$LINK: CAS 2098-66-0 +CH$LINK: CHEBI 50742 +CH$LINK: KEGG D07766 +CH$LINK: PUBCHEM CID:5284537 +CH$LINK: INCHIKEY DUSHUSLJJMDGTE-ZJPMUUANSA-N +CH$LINK: CHEMSPIDER 4447594 +CH$LINK: COMPTOX DTXSID3022873 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.744 min +MS$FOCUSED_ION: BASE_PEAK 303.232 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.1721 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9443394 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-1891000000-00265419ead390ff7ff7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0176 C3H3O+ 1 55.0178 -3.73 + 55.0541 C4H7+ 1 55.0542 -2.22 + 59.0491 C3H7O+ 1 59.0491 -1.5 + 61.0282 C2H5O2+ 1 61.0284 -2.63 + 67.0541 C5H7+ 1 67.0542 -1.68 + 69.0334 C4H5O+ 1 69.0335 -1.39 + 69.0699 C5H9+ 1 69.0699 0.03 + 79.0544 C6H7+ 1 79.0542 1.61 + 81.07 C6H9+ 1 81.0699 1.61 + 83.0492 C5H7O+ 1 83.0491 1.16 + 85.0649 C5H9O+ 1 85.0648 1.24 + 87.0442 C4H7O2+ 1 87.0441 1.5 + 91.0543 C7H7+ 1 91.0542 0.87 + 93.0701 C7H9+ 1 93.0699 2.15 + 95.0494 C6H7O+ 1 95.0491 2.48 + 95.0857 C7H11+ 1 95.0855 1.51 + 97.0651 C6H9O+ 1 97.0648 2.72 + 105.07 C8H9+ 1 105.0699 1.32 + 107.0857 C8H11+ 1 107.0855 1.28 + 109.065 C7H9O+ 1 109.0648 1.61 + 109.1013 C8H13+ 1 109.1012 1.46 + 111.0806 C7H11O+ 1 111.0804 1.38 + 117.0702 C9H9+ 1 117.0699 2.99 + 119.0857 C9H11+ 1 119.0855 1.66 + 121.065 C8H9O+ 1 121.0648 1.51 + 121.1014 C9H13+ 1 121.1012 1.69 + 123.0805 C8H11O+ 1 123.0804 0.54 + 129.0702 C10H9+ 1 129.0699 2.62 + 131.0857 C10H11+ 1 131.0855 1.65 + 133.1014 C10H13+ 1 133.1012 1.4 + 135.0805 C9H11O+ 1 135.0804 0.77 + 135.1172 C10H15+ 1 135.1168 2.62 + 137.0961 C9H13O+ 1 137.0961 0.08 + 141.0471 C8H10Cl+ 1 141.0466 4.14 + 141.0701 C11H9+ 1 141.0699 1.38 + 142.0778 C11H10+ 1 142.0777 0.94 + 143.0858 C11H11+ 1 143.0855 1.57 + 145.065 C10H9O+ 1 145.0648 1.19 + 145.1014 C11H13+ 1 145.1012 1.34 + 147.0805 C10H11O+ 1 147.0804 0.54 + 147.117 C11H15+ 1 147.1168 1.21 + 149.0961 C10H13O+ 1 149.0961 0.23 + 151.1119 C10H15O+ 1 151.1117 0.92 + 155.026 C8H8ClO+ 1 155.0258 1.39 + 155.0857 C12H11+ 1 155.0855 0.89 + 157.1014 C12H13+ 1 157.1012 1.16 + 159.0807 C11H11O+ 1 159.0804 1.38 + 159.1169 C12H15+ 1 159.1168 0.65 + 161.096 C11H13O+ 1 161.0961 -0.73 + 163.1122 C11H15O+ 1 163.1117 2.63 + 165.0462 C10H10Cl+ 1 165.0466 -1.96 + 167.0259 C9H8ClO+ 1 167.0258 0.76 + 167.0854 C13H11+ 1 167.0855 -0.61 + 169.0421 C9H10ClO+ 1 169.0415 3.74 + 169.1012 C13H13+ 1 169.1012 0.13 + 171.0805 C12H11O+ 1 171.0804 0.28 + 171.1173 C13H15+ 1 171.1168 2.72 + 173.0964 C12H13O+ 1 173.0961 1.78 + 173.1331 C13H17+ 1 173.1325 3.5 + 175.1119 C12H15O+ 1 175.1117 0.99 + 177.0467 C11H10Cl+ 1 177.0466 0.97 + 177.1276 C12H17O+ 1 177.1274 1.25 + 179.0261 C10H8ClO+ 1 179.0258 1.71 + 179.0853 C14H11+ 1 179.0855 -1.28 + 181.0417 C10H10ClO+ 1 181.0415 1.28 + 181.0782 C11H14Cl+ 1 181.0779 2.08 + 181.1015 C14H13+ 1 181.1012 1.96 + 182.1081 C14H14+ 1 182.109 -5 + 183.0578 C10H12ClO+ 1 183.0571 3.62 + 183.0806 C13H11O+ 1 183.0804 1 + 183.117 C14H15+ 1 183.1168 0.96 + 184.0885 C13H12O+ 1 184.0883 1.42 + 185.0963 C13H13O+ 1 185.0961 1.34 + 185.1332 C14H17+ 1 185.1325 4.1 + 187.112 C13H15O+ 1 187.1117 1.6 + 189.0461 C12H10Cl+ 1 189.0466 -2.61 + 189.1276 C13H17O+ 1 189.1274 1.2 + 191.026 C11H8ClO+ 1 191.0258 0.84 + 191.0622 C12H12Cl+ 1 191.0622 -0.01 + 193.0417 C11H10ClO+ 1 193.0415 1.33 + 193.1016 C15H13+ 1 193.1012 2.43 + 195.0574 C11H12ClO+ 1 195.0571 1.26 + 195.1172 C15H15+ 1 195.1168 1.81 + 196.125 C15H16+ 1 196.1247 1.65 + 197.0964 C14H13O+ 1 197.0961 1.62 + 197.1329 C15H17+ 1 197.1325 2.2 + 199.1115 C14H15O+ 1 199.1117 -0.98 + 201.0461 C13H10Cl+ 1 201.0466 -2.41 + 201.128 C14H17O+ 1 201.1274 3.07 + 203.0626 C13H12Cl+ 1 203.0622 1.77 + 205.0416 C12H10ClO+ 1 205.0415 0.41 + 205.0777 C13H14Cl+ 1 205.0779 -0.52 + 205.1014 C16H13+ 1 205.1012 0.93 + 207.0575 C12H12ClO+ 1 207.0571 1.98 + 207.117 C16H15+ 1 207.1168 1.02 + 209.0958 C15H13O+ 1 209.0961 -1.26 + 209.1326 C16H17+ 1 209.1325 0.67 + 211.1121 C15H15O+ 1 211.1117 1.67 + 211.1486 C16H19+ 1 211.1481 2.35 + 215.0621 C14H12Cl+ 1 215.0622 -0.68 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+ 260.1559 2937.3 84 + 261.1286 2029.2 58 + 261.1637 9645.3 275 + 262.1352 3026.6 86 + 263.1432 21395.8 612 + 264.1515 2906.4 83 + 265.1587 3930.6 112 + 269.1092 1922.9 55 + 270.1409 1191.1 34 + 273.104 3015.2 86 + 275.142 1204.4 34 + 275.1801 4585.6 131 + 277.1591 19476.5 557 + 278.1669 14703 420 + 279.1744 34919.6 999 + 281.1094 1038.3 29 + 285.1045 2405.3 68 + 287.1201 3127.5 89 + 288.1512 1849.6 52 + 293.1535 11109.1 317 + 293.1904 3747.5 107 + 299.1197 4171.5 119 + 303.1741 7259.6 207 + 306.1606 4244.5 121 + 313.1355 11302.6 323 + 314.1436 8230.1 235 + 315.1514 4165.8 119 + 321.185 19758.7 565 + 329.1677 1133.1 32 + 357.1612 2462 70 + 375.1715 4475.9 128 +// diff --git a/UFZ/MSBNK-UFZ-WANA2236155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2236155BE0PH.txt new file mode 100644 index 00000000000..754572fbddc --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2236155BE0PH.txt @@ -0,0 +1,308 @@ +ACCESSION: MSBNK-UFZ-WANA2236155BE0PH +RECORD_TITLE: Cyproterone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Cyproterone +CH$NAME: (1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H27ClO3 +CH$EXACT_MASS: 374.164872404 +CH$SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C +CH$IUPAC: InChI=1S/C22H27ClO3/c1-11(24)22(26)7-5-14-12-9-18(23)17-10-19(25)13-8-16(13)21(17,3)15(12)4-6-20(14,22)2/h9-10,12-16,26H,4-8H2,1-3H3/t12-,13+,14-,15-,16-,20-,21-,22-/m0/s1 +CH$LINK: CAS 2098-66-0 +CH$LINK: CHEBI 50742 +CH$LINK: KEGG D07766 +CH$LINK: PUBCHEM CID:5284537 +CH$LINK: INCHIKEY DUSHUSLJJMDGTE-ZJPMUUANSA-N +CH$LINK: CHEMSPIDER 4447594 +CH$LINK: COMPTOX DTXSID3022873 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.744 min +MS$FOCUSED_ION: BASE_PEAK 303.232 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.1721 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9443394 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-07eb-1960000000-d8f17a6eca17c3ddbcad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 0.99 + 55.0543 C4H7+ 1 55.0542 0.49 + 59.0489 C3H7O+ 1 59.0491 -3.57 + 61.0283 C2H5O2+ 1 61.0284 -1 + 67.0542 C5H7+ 1 67.0542 -0.54 + 69.0699 C5H9+ 1 69.0699 0.14 + 79.0543 C6H7+ 1 79.0542 1.42 + 81.07 C6H9+ 1 81.0699 1.33 + 83.0492 C5H7O+ 1 83.0491 0.97 + 85.0647 C5H9O+ 1 85.0648 -0.82 + 87.0442 C4H7O2+ 1 87.0441 1.41 + 91.0543 C7H7+ 1 91.0542 0.54 + 93.07 C7H9+ 1 93.0699 1.16 + 95.0492 C6H7O+ 1 95.0491 0.32 + 95.0857 C7H11+ 1 95.0855 1.43 + 97.0649 C6H9O+ 1 97.0648 1.07 + 105.07 C8H9+ 1 105.0699 1.46 + 107.0857 C8H11+ 1 107.0855 1.21 + 109.0649 C7H9O+ 1 109.0648 0.56 + 109.1011 C8H13+ 1 109.1012 -0.85 + 111.0806 C7H11O+ 1 111.0804 1.31 + 117.07 C9H9+ 1 117.0699 1.36 + 119.0857 C9H11+ 1 119.0855 1.85 + 121.0651 C8H9O+ 1 121.0648 2.58 + 121.1015 C9H13+ 1 121.1012 2.7 + 123.0805 C8H11O+ 1 123.0804 0.48 + 129.07 C10H9+ 1 129.0699 1.08 + 131.0857 C10H11+ 1 131.0855 1.31 + 133.0653 C9H9O+ 1 133.0648 3.53 + 133.1014 C10H13+ 1 133.1012 1.86 + 135.0808 C9H11O+ 1 135.0804 2.35 + 141.0697 C11H9+ 1 141.0699 -1.54 + 142.0779 C11H10+ 1 142.0777 1.37 + 143.0856 C11H11+ 1 143.0855 0.72 + 145.0649 C10H9O+ 1 145.0648 1.08 + 145.1015 C11H13+ 1 145.1012 2.18 + 147.0806 C10H11O+ 1 147.0804 1.06 + 147.117 C11H15+ 1 147.1168 1 + 149.0967 C10H13O+ 1 149.0961 4.32 + 155.0263 C8H8ClO+ 1 155.0258 2.96 + 155.0857 C12H11+ 1 155.0855 1.19 + 157.1014 C12H13+ 1 157.1012 1.35 + 159.0805 C11H11O+ 1 159.0804 0.23 + 159.1169 C12H15+ 1 159.1168 0.46 + 163.1116 C11H15O+ 1 163.1117 -0.83 + 165.0466 C10H10Cl+ 1 165.0466 0.26 + 167.0861 C13H11+ 1 167.0855 3.5 + 169.1015 C13H13+ 1 169.1012 2.2 + 171.0807 C12H11O+ 1 171.0804 1.26 + 171.1171 C13H15+ 1 171.1168 1.74 + 173.096 C12H13O+ 1 173.0961 -0.77 + 175.1121 C12H15O+ 1 175.1117 1.95 + 177.0466 C11H10Cl+ 1 177.0466 0.46 + 179.0252 C10H8ClO+ 1 179.0258 -3.66 + 179.0622 C11H12Cl+ 1 179.0622 -0.13 + 179.0855 C14H11+ 1 179.0855 0.09 + 181.042 C10H10ClO+ 1 181.0415 2.89 + 181.1013 C14H13+ 1 181.1012 0.52 + 182.1091 C14H14+ 1 182.109 0.78 + 183.0812 C13H11O+ 1 183.0804 3.92 + 183.1171 C14H15+ 1 183.1168 1.37 + 184.0884 C13H12O+ 1 184.0883 0.68 + 185.0963 C13H13O+ 1 185.0961 0.93 + 189.0469 C12H10Cl+ 1 189.0466 1.91 + 191.0256 C11H8ClO+ 1 191.0258 -1.4 + 191.0628 C12H12Cl+ 1 191.0622 3.35 + 193.0417 C11H10ClO+ 1 193.0415 1.01 + 193.1014 C15H13+ 1 193.1012 0.93 + 195.1171 C15H15+ 1 195.1168 1.42 + 197.0962 C14H13O+ 1 197.0961 0.77 + 197.1325 C15H17+ 1 197.1325 0.03 + 199.1114 C14H15O+ 1 199.1117 -1.51 + 201.1276 C14H17O+ 1 201.1274 1.25 + 203.0623 C13H12Cl+ 1 203.0622 0.42 + 205.0417 C12H10ClO+ 1 205.0415 1.23 + 205.1014 C16H13+ 1 205.1012 0.93 + 207.0573 C12H12ClO+ 1 207.0571 1.1 + 207.1171 C16H15+ 1 207.1168 1.39 + 209.0971 C15H13O+ 1 209.0961 4.8 + 209.1324 C16H17+ 1 209.1325 -0.2 + 211.1124 C15H15O+ 1 211.1117 2.97 + 217.0784 C14H14Cl+ 1 217.0779 2.58 + 217.1018 C17H13+ 1 217.1012 2.83 + 218.1093 C17H14+ 1 218.109 1.57 + 219.0573 C13H12ClO+ 1 219.0571 0.88 + 219.1171 C17H15+ 1 219.1168 1.37 + 220.1249 C17H16+ 1 220.1247 1.3 + 221.1325 C17H17+ 1 221.1325 0.13 + 222.1041 C16H14O+ 1 222.1039 0.86 + 223.1123 C16H15O+ 1 223.1117 2.71 + 223.1485 C17H19+ 1 223.1481 1.86 + 224.1197 C16H16O+ 1 224.1196 0.53 + 225.1277 C16H17O+ 1 225.1274 1.42 + 229.0785 C15H14Cl+ 1 229.0779 2.67 + 231.1166 C18H15+ 1 231.1168 -1.13 + 232.1249 C18H16+ 1 232.1247 1.12 + 233.133 C18H17+ 1 233.1325 2.04 + 234.1409 C18H18+ 1 234.1403 2.56 + 235.1127 C17H15O+ 1 235.1117 3.89 + 235.1483 C18H19+ 1 235.1481 0.74 + 236.12 C17H16O+ 1 236.1196 1.69 + 237.1274 C17H17O+ 1 237.1274 0.02 + 237.1638 C18H21+ 1 237.1638 0.3 + 239.1426 C17H19O+ 1 239.143 -2.01 + 245.0725 C15H14ClO+ 1 245.0728 -1.02 + 245.1093 C16H18Cl+ 1 245.1092 0.75 + 245.1325 C19H17+ 1 245.1325 0.23 + 246.1405 C19H18+ 1 246.1403 0.67 + 247.1118 C18H15O+ 1 247.1117 0.15 + 247.1482 C19H19+ 1 247.1481 0.3 + 248.1199 C18H16O+ 1 248.1196 1.39 + 249.1271 C18H17O+ 1 249.1274 -1.3 + 249.1643 C19H21+ 1 249.1638 2.09 + 250.1349 C18H18O+ 1 250.1352 -1.35 + 250.1724 C19H22+ 1 250.1716 3.37 + 251.1436 C18H19O+ 1 251.143 2.37 + 259.1485 C20H19+ 1 259.1481 1.43 + 260.1568 C20H20+ 1 260.156 3.25 + 261.1637 C20H21+ 1 261.1638 -0.44 + 262.1351 C19H18O+ 1 262.1352 -0.57 + 263.1432 C19H19O+ 1 263.143 0.54 + 264.1509 C19H20O+ 1 264.1509 0.26 + 277.1592 C20H21O+ 1 277.1587 1.7 + 278.1672 C20H22O+ 1 278.1665 2.63 + 279.1744 C20H23O+ 1 279.1743 0.28 + 293.1534 C20H21O2+ 1 293.1536 -0.8 + 293.1892 C21H25O+ 1 293.19 -2.6 + 299.1187 C19H20ClO+ 1 299.1197 -3.53 + 313.1357 C20H22ClO+ 1 313.1354 0.96 + 314.1422 C20H23ClO+ 1 314.1432 -3.17 + 321.1849 C22H25O2+ 1 321.1849 0.12 +PK$NUM_PEAK: 131 +PK$PEAK: m/z int. rel.int. + 55.0179 1067.7 58 + 55.0543 1338.7 72 + 59.0489 1901.7 103 + 61.0283 1206.3 65 + 67.0542 2256.9 123 + 69.0699 1242.7 67 + 79.0543 3189.8 173 + 81.07 3396.7 185 + 83.0492 3626.6 197 + 85.0647 1902.8 103 + 87.0442 7673.9 418 + 91.0543 4056.1 221 + 93.07 7836.1 427 + 95.0492 2074.4 113 + 95.0857 4292.6 233 + 97.0649 2501.1 136 + 105.07 9875.5 538 + 107.0857 6800 370 + 109.0649 4414.9 240 + 109.1011 2462.7 134 + 111.0806 6818.7 371 + 117.07 3250.8 177 + 119.0857 10309.3 561 + 121.0651 5666.3 308 + 121.1015 5624.1 306 + 123.0805 1937.1 105 + 129.07 3341.5 182 + 131.0857 7504.7 409 + 133.0653 1497.3 81 + 133.1014 15892.7 866 + 135.0808 2393.7 130 + 141.0697 1173.6 63 + 142.0779 2950.7 160 + 143.0856 7465.6 406 + 145.0649 5103.8 278 + 145.1015 9464.1 515 + 147.0806 2817.8 153 + 147.117 11377.2 620 + 149.0967 1509 82 + 155.0263 1256.2 68 + 155.0857 7117.3 387 + 157.1014 8888.1 484 + 159.0805 4682 255 + 159.1169 4806.5 261 + 163.1116 1545.9 84 + 165.0466 1825.5 99 + 167.0861 1767.7 96 + 169.1015 4736.7 258 + 171.0807 2473.9 134 + 171.1171 3700 201 + 173.096 1904.1 103 + 175.1121 5406.8 294 + 177.0466 4077.3 222 + 179.0252 1333.5 72 + 179.0622 1375.1 74 + 179.0855 2868.8 156 + 181.042 3986.2 217 + 181.1013 6107.2 332 + 182.1091 2461.9 134 + 183.0812 3172 172 + 183.1171 6531.9 356 + 184.0884 3227.2 175 + 185.0963 8008 436 + 189.0469 2902.8 158 + 191.0256 2136.1 116 + 191.0628 3117.1 169 + 193.0417 3231 176 + 193.1014 4628.2 252 + 195.1171 7276.4 396 + 197.0962 1962 106 + 197.1325 1648.7 89 + 199.1114 1869.4 101 + 201.1276 1296 70 + 203.0623 2511.1 136 + 205.0417 2177.4 118 + 205.1014 2546.5 138 + 207.0573 2199.8 119 + 207.1171 5587.8 304 + 209.0971 3234.5 176 + 209.1324 4553.8 248 + 211.1124 3529.1 192 + 217.0784 1629.3 88 + 217.1018 2166.6 118 + 218.1093 1507.4 82 + 219.0573 9230.5 503 + 219.1171 5193 283 + 220.1249 2422.4 132 + 221.1325 4834.6 263 + 222.1041 1695.7 92 + 223.1123 4565.4 248 + 223.1485 2353 128 + 224.1197 1020.5 55 + 225.1277 1144.3 62 + 229.0785 1504.5 82 + 231.1166 2757 150 + 232.1249 1276.5 69 + 233.133 4480.9 244 + 234.1409 1714.7 93 + 235.1127 2754.4 150 + 235.1483 6296.8 343 + 236.12 2572.5 140 + 237.1274 5108.6 278 + 237.1638 1780 97 + 239.1426 1698.4 92 + 245.0725 1349.9 73 + 245.1093 1917.1 104 + 245.1325 2161.2 117 + 246.1405 2314.4 126 + 247.1118 1086.5 59 + 247.1482 3143.3 171 + 248.1199 1391.2 75 + 249.1271 3008.1 163 + 249.1643 3861.9 210 + 250.1349 2408.9 131 + 250.1724 1250.9 68 + 251.1436 4441.8 242 + 259.1485 1743.2 95 + 260.1568 1581 86 + 261.1637 4268.9 232 + 262.1351 1278.7 69 + 263.1432 18327.1 999 + 264.1509 1836 100 + 277.1592 5341.8 291 + 278.1672 4448.8 242 + 279.1744 12672 690 + 293.1534 3904.3 212 + 293.1892 1022.6 55 + 299.1187 2001.2 109 + 313.1357 1278 69 + 314.1422 1535.8 83 + 321.1849 1970.3 107 +// diff --git a/UFZ/MSBNK-UFZ-WANA223701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA223701AD6CPH.txt new file mode 100644 index 00000000000..4941f4869b8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223701AD6CPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA223701AD6CPH +RECORD_TITLE: Fluorometholone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluorometholone +CH$NAME: (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H29FO4 +CH$EXACT_MASS: 376.204987628 +CH$SMILES: [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1 +CH$LINK: CAS 426-13-1 +CH$LINK: CHEBI 31625 +CH$LINK: KEGG D01367 +CH$LINK: PUBCHEM CID:9878 +CH$LINK: INCHIKEY FAOZLTXFLGPHNG-KNAQIMQKSA-N +CH$LINK: CHEMSPIDER 9494 +CH$LINK: COMPTOX DTXSID7047435 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.819 min +MS$FOCUSED_ION: BASE_PEAK 377.212 +MS$FOCUSED_ION: PRECURSOR_M/Z 377.2123 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8883481 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-056r-0019000000-636e24cf18a1241e8eff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 279.1738 C20H23O+ 1 279.1743 -2.03 + 339.1953 C22H27O3+ 2 339.1955 -0.41 + 357.2053 C22H29O4+ 1 357.206 -2.1 + 377.2118 C22H30FO4+ 1 377.2123 -1.27 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 279.1738 2023 231 + 339.1953 1965.1 224 + 357.2053 6533.4 746 + 377.2118 8741.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA223703B085PH.txt b/UFZ/MSBNK-UFZ-WANA223703B085PH.txt new file mode 100644 index 00000000000..a8d77d23b59 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223703B085PH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA223703B085PH +RECORD_TITLE: Fluorometholone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluorometholone +CH$NAME: (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H29FO4 +CH$EXACT_MASS: 376.204987628 +CH$SMILES: [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1 +CH$LINK: CAS 426-13-1 +CH$LINK: CHEBI 31625 +CH$LINK: KEGG D01367 +CH$LINK: PUBCHEM CID:9878 +CH$LINK: INCHIKEY FAOZLTXFLGPHNG-KNAQIMQKSA-N +CH$LINK: CHEMSPIDER 9494 +CH$LINK: COMPTOX DTXSID7047435 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.819 min +MS$FOCUSED_ION: BASE_PEAK 377.212 +MS$FOCUSED_ION: PRECURSOR_M/Z 377.2123 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8883481 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004r-0279000000-942273b1bd85b259793e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 135.0805 C9H11O+ 1 135.0804 0.64 + 161.0959 C11H13O+ 1 161.0961 -1.39 + 165.0912 C10H13O2+ 1 165.091 1.29 + 251.143 C18H19O+ 2 251.143 -0.17 + 279.1745 C20H23O+ 2 279.1743 0.49 + 297.1849 C20H25O2+ 2 297.1849 -0.19 + 321.185 C22H25O2+ 2 321.1849 0.34 + 339.1946 C22H27O3+ 1 339.1955 -2.66 + 357.2064 C22H29O4+ 1 357.206 0.97 + 377.2112 C22H30FO4+ 1 377.2123 -2.73 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 135.0805 1688.1 135 + 161.0959 1850.4 148 + 165.0912 2404.9 193 + 251.143 2651.6 213 + 279.1745 12413.8 999 + 297.1849 1582.6 127 + 321.185 7040.2 566 + 339.1946 7104.4 571 + 357.2064 3389.3 272 + 377.2112 1868.1 150 +// diff --git a/UFZ/MSBNK-UFZ-WANA223705070APH.txt b/UFZ/MSBNK-UFZ-WANA223705070APH.txt new file mode 100644 index 00000000000..a346d98e508 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223705070APH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA223705070APH +RECORD_TITLE: Fluorometholone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluorometholone +CH$NAME: (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H29FO4 +CH$EXACT_MASS: 376.204987628 +CH$SMILES: [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1 +CH$LINK: CAS 426-13-1 +CH$LINK: CHEBI 31625 +CH$LINK: KEGG D01367 +CH$LINK: PUBCHEM CID:9878 +CH$LINK: INCHIKEY FAOZLTXFLGPHNG-KNAQIMQKSA-N +CH$LINK: CHEMSPIDER 9494 +CH$LINK: COMPTOX DTXSID7047435 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.819 min +MS$FOCUSED_ION: BASE_PEAK 377.212 +MS$FOCUSED_ION: PRECURSOR_M/Z 377.2123 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8883481 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004r-0495000000-12c954f892caa9772f1f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 135.0805 C9H11O+ 1 135.0804 0.42 + 161.0962 C11H13O+ 1 161.0961 0.5 + 251.1424 C18H19O+ 1 251.143 -2.48 + 279.1746 C20H23O+ 2 279.1743 1.03 + 303.1738 C22H23O+ 1 303.1743 -1.7 + 321.1853 C22H25O2+ 2 321.1849 1.29 + 339.1943 C22H27O3+ 1 339.1955 -3.47 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 135.0805 3561.4 433 + 161.0962 2253.8 274 + 251.1424 2442.8 297 + 279.1746 8207.8 999 + 303.1738 1357.1 165 + 321.1853 2790.5 339 + 339.1943 2199 267 +// diff --git a/UFZ/MSBNK-UFZ-WANA2237213166PH.txt b/UFZ/MSBNK-UFZ-WANA2237213166PH.txt new file mode 100644 index 00000000000..e2002ac9611 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2237213166PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA2237213166PH +RECORD_TITLE: Fluorometholone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluorometholone +CH$NAME: (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H29FO4 +CH$EXACT_MASS: 376.204987628 +CH$SMILES: [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1 +CH$LINK: CAS 426-13-1 +CH$LINK: CHEBI 31625 +CH$LINK: KEGG D01367 +CH$LINK: PUBCHEM CID:9878 +CH$LINK: INCHIKEY FAOZLTXFLGPHNG-KNAQIMQKSA-N +CH$LINK: CHEMSPIDER 9494 +CH$LINK: COMPTOX DTXSID7047435 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.829 min +MS$FOCUSED_ION: BASE_PEAK 377.2121 +MS$FOCUSED_ION: PRECURSOR_M/Z 377.2123 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7599394 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01w0-0900000000-c56a3cab563c306fb3c2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 -0.15 + 105.0701 C8H9+ 1 105.0699 1.95 + 107.0855 C8H11+ 1 107.0855 -0.65 + 119.0855 C9H11+ 1 119.0855 -0.07 + 121.0649 C8H9O+ 1 121.0648 0.63 + 135.0805 C9H11O+ 1 135.0804 0.12 + 161.0961 C11H13O+ 1 161.0961 0.24 + 237.1266 C17H17O+ 1 237.1274 -3.49 + 249.127 C18H17O+ 1 249.1274 -1.38 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 91.0542 1855 194 + 105.0701 2307.1 241 + 107.0855 2407 251 + 119.0855 2556.6 267 + 121.0649 5497 575 + 135.0805 9549.8 999 + 161.0961 6970.6 729 + 237.1266 1414.2 147 + 249.127 1288.6 134 +// diff --git a/UFZ/MSBNK-UFZ-WANA2237237762PH.txt b/UFZ/MSBNK-UFZ-WANA2237237762PH.txt new file mode 100644 index 00000000000..4487fdcd513 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2237237762PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA2237237762PH +RECORD_TITLE: Fluorometholone; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluorometholone +CH$NAME: (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H29FO4 +CH$EXACT_MASS: 376.204987628 +CH$SMILES: [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1 +CH$LINK: CAS 426-13-1 +CH$LINK: CHEBI 31625 +CH$LINK: KEGG D01367 +CH$LINK: PUBCHEM CID:9878 +CH$LINK: INCHIKEY FAOZLTXFLGPHNG-KNAQIMQKSA-N +CH$LINK: CHEMSPIDER 9494 +CH$LINK: COMPTOX DTXSID7047435 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.829 min +MS$FOCUSED_ION: BASE_PEAK 377.2121 +MS$FOCUSED_ION: PRECURSOR_M/Z 377.2123 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7599394 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-07p3-1900000000-dfd15a1cd26ac85fb707 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0541 C7H7+ 1 91.0542 -1.15 + 105.0699 C8H9+ 1 105.0699 0.65 + 107.0859 C8H11+ 1 107.0855 3.76 + 117.0701 C9H9+ 1 117.0699 1.56 + 121.065 C8H9O+ 1 121.0648 1.45 + 135.0806 C9H11O+ 1 135.0804 1.47 + 161.0961 C11H13O+ 1 161.0961 -0.23 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 91.0541 2195.6 505 + 105.0699 2734 629 + 107.0859 1512.5 347 + 117.0701 2285.4 525 + 121.065 4342.2 999 + 135.0806 4137.8 951 + 161.0961 3496.8 804 +// diff --git a/UFZ/MSBNK-UFZ-WANA223725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA223725AF82PH.txt new file mode 100644 index 00000000000..81dc56b58ae --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223725AF82PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA223725AF82PH +RECORD_TITLE: Fluorometholone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluorometholone +CH$NAME: (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H29FO4 +CH$EXACT_MASS: 376.204987628 +CH$SMILES: [H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C22H29FO4/c1-12-9-17-15-6-8-21(27,13(2)24)20(15,4)11-18(26)22(17,23)19(3)7-5-14(25)10-16(12)19/h5,7,10,12,15,17-18,26-27H,6,8-9,11H2,1-4H3/t12-,15-,17-,18-,19-,20-,21-,22-/m0/s1 +CH$LINK: CAS 426-13-1 +CH$LINK: CHEBI 31625 +CH$LINK: KEGG D01367 +CH$LINK: PUBCHEM CID:9878 +CH$LINK: INCHIKEY FAOZLTXFLGPHNG-KNAQIMQKSA-N +CH$LINK: CHEMSPIDER 9494 +CH$LINK: COMPTOX DTXSID7047435 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.829 min +MS$FOCUSED_ION: BASE_PEAK 377.2121 +MS$FOCUSED_ION: PRECURSOR_M/Z 377.2123 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7599394 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0673-3900000000-8c51915f1809cf933380 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0543 C7H7+ 1 91.0542 0.77 + 105.07 C8H9+ 1 105.0699 1.59 + 117.0702 C9H9+ 1 117.0699 3 + 119.0853 C9H11+ 1 119.0855 -2.25 + 121.0651 C8H9O+ 1 121.0648 2.14 + 135.0805 C9H11O+ 1 135.0804 0.23 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 91.0543 2486.8 999 + 105.07 1893.1 760 + 117.0702 1576 633 + 119.0853 1122.3 450 + 121.0651 1312.7 527 + 135.0805 1436.7 577 +// diff --git a/UFZ/MSBNK-UFZ-WANA223811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA223811C9CFPH.txt new file mode 100644 index 00000000000..dad91544fbd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223811C9CFPH.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-UFZ-WANA223811C9CFPH +RECORD_TITLE: Flunisolide; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Flunisolide +CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H31FO6 +CH$EXACT_MASS: 434.210466932 +CH$SMILES: [H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1 +CH$LINK: CAS 3385-03-3 +CH$LINK: CHEBI 5106 +CH$LINK: KEGG C07005 +CH$LINK: PUBCHEM CID:82153 +CH$LINK: INCHIKEY XSFJVAJPIHIPKU-XWCQMRHXSA-N +CH$LINK: CHEMSPIDER 74144 +CH$LINK: COMPTOX DTXSID1045534 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.751 min +MS$FOCUSED_ION: BASE_PEAK 377.2121 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.2177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9003218 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-024i-0490000000-09c4cdde96fa8f3d4a55 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 115.0391 C5H7O3+ 1 115.039 1.35 + 121.065 C8H9O+ 1 121.0648 2.01 + 147.0807 C10H11O+ 1 147.0804 1.69 + 159.08 C11H11O+ 1 159.0804 -2.75 + 171.0807 C12H11O+ 1 171.0804 1.26 + 185.0965 C13H13O+ 2 185.0961 2.33 + 197.0963 C14H13O+ 2 197.0961 1 + 223.1119 C16H15O+ 2 223.1117 0.87 + 225.1277 C16H17O+ 2 225.1274 1.42 + 235.1125 C17H15O+ 2 235.1117 3.18 + 239.1425 C17H19O+ 1 239.143 -2.33 + 246.1036 C18H14O+ 1 246.1039 -1.16 + 249.1278 C18H17O+ 2 249.1274 1.64 + 251.1419 C18H19O+ 1 251.143 -4.56 + 261.1273 C19H17O+ 2 261.1274 -0.17 + 263.1434 C19H19O+ 2 263.143 1.24 + 275.1424 C20H19O+ 1 275.143 -2.41 + 279.1387 C19H19O2+ 2 279.138 2.82 + 281.154 C19H21O2+ 2 281.1536 1.29 + 303.1378 C21H19O2+ 2 303.138 -0.44 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 115.0391 2168.2 342 + 121.065 3592.2 567 + 147.0807 1541.5 243 + 159.08 1243.6 196 + 171.0807 5622.6 888 + 185.0965 1217 192 + 197.0963 3610.6 570 + 223.1119 5704 901 + 225.1277 5356.7 846 + 235.1125 2589.2 409 + 239.1425 1884.3 297 + 246.1036 1240 195 + 249.1278 2245.6 354 + 251.1419 1457.8 230 + 261.1273 2622.1 414 + 263.1434 6322 999 + 275.1424 3923.4 619 + 279.1387 1575.6 248 + 281.154 1452.8 229 + 303.1378 1744.3 275 +// diff --git a/UFZ/MSBNK-UFZ-WANA223813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA223813D9F1PH.txt new file mode 100644 index 00000000000..f00ed1f8281 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223813D9F1PH.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-UFZ-WANA223813D9F1PH +RECORD_TITLE: Flunisolide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Flunisolide +CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H31FO6 +CH$EXACT_MASS: 434.210466932 +CH$SMILES: [H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1 +CH$LINK: CAS 3385-03-3 +CH$LINK: CHEBI 5106 +CH$LINK: KEGG C07005 +CH$LINK: PUBCHEM CID:82153 +CH$LINK: INCHIKEY XSFJVAJPIHIPKU-XWCQMRHXSA-N +CH$LINK: CHEMSPIDER 74144 +CH$LINK: COMPTOX DTXSID1045534 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.751 min +MS$FOCUSED_ION: BASE_PEAK 377.2121 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.2177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9003218 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0960000000-80185d2249ee5dcc23f7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 115.0391 C5H7O3+ 1 115.039 0.82 + 121.0648 C8H9O+ 1 121.0648 0.06 + 147.0805 C10H11O+ 1 147.0804 0.44 + 159.0804 C11H11O+ 1 159.0804 -0.25 + 171.0807 C12H11O+ 1 171.0804 1.53 + 185.0965 C13H13O+ 2 185.0961 2.33 + 197.0961 C14H13O+ 1 197.0961 0.07 + 209.0959 C15H13O+ 1 209.0961 -0.97 + 211.1122 C15H15O+ 2 211.1117 1.96 + 223.1116 C16H15O+ 1 223.1117 -0.57 + 225.1273 C16H17O+ 1 225.1274 -0.21 + 235.1117 C17H15O+ 2 235.1117 0 + 263.1428 C19H19O+ 1 263.143 -0.97 + 275.1432 C20H19O+ 2 275.143 0.48 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 115.0391 1357.9 184 + 121.0648 3896.6 528 + 147.0805 2448.5 332 + 159.0804 1162.4 157 + 171.0807 7363.5 999 + 185.0965 1339.5 181 + 197.0961 3768.3 511 + 209.0959 1219.4 165 + 211.1122 1576 213 + 223.1116 3396.4 460 + 225.1273 2658.8 360 + 235.1117 1555.5 211 + 263.1428 2644.4 358 + 275.1432 1523.9 206 +// diff --git a/UFZ/MSBNK-UFZ-WANA2238155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2238155BE0PH.txt new file mode 100644 index 00000000000..f56e63d5975 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2238155BE0PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA2238155BE0PH +RECORD_TITLE: Flunisolide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Flunisolide +CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H31FO6 +CH$EXACT_MASS: 434.210466932 +CH$SMILES: [H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](F)C2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C24H31FO6/c1-21(2)30-19-9-14-13-8-16(25)15-7-12(27)5-6-22(15,3)20(13)17(28)10-23(14,4)24(19,31-21)18(29)11-26/h5-7,13-14,16-17,19-20,26,28H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,20+,22-,23-,24+/m0/s1 +CH$LINK: CAS 3385-03-3 +CH$LINK: CHEBI 5106 +CH$LINK: KEGG C07005 +CH$LINK: PUBCHEM CID:82153 +CH$LINK: INCHIKEY XSFJVAJPIHIPKU-XWCQMRHXSA-N +CH$LINK: CHEMSPIDER 74144 +CH$LINK: COMPTOX DTXSID1045534 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.751 min +MS$FOCUSED_ION: BASE_PEAK 377.2121 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.2177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9003218 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0940000000-ac76ebbbd3184e51b160 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0648 C8H9O+ 1 121.0648 0 + 147.0806 C10H11O+ 1 147.0804 0.96 + 159.0809 C11H11O+ 2 159.0804 3.1 + 171.0807 C12H11O+ 1 171.0804 1.61 + 197.0964 C14H13O+ 2 197.0961 1.47 + 209.0957 C15H13O+ 1 209.0961 -1.84 + 223.1127 C16H15O+ 2 223.1117 4.42 + 235.1107 C17H15O+ 1 235.1117 -4.42 + 246.104 C18H14O+ 2 246.1039 0.33 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 121.0648 3102.6 543 + 147.0806 1317.7 230 + 159.0809 1613.5 282 + 171.0807 5704 999 + 197.0964 2091.8 366 + 209.0957 2025 354 + 223.1127 1332.3 233 + 235.1107 2104.5 368 + 246.104 1487.6 260 +// diff --git a/UFZ/MSBNK-UFZ-WANA223901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA223901AD6CPH.txt new file mode 100644 index 00000000000..06fd11e52ff --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223901AD6CPH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA223901AD6CPH +RECORD_TITLE: Acetamiprid; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acetamiprid +CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H11ClN4 +CH$EXACT_MASS: 222.067224032 +CH$SMILES: CN(CC1=CC=C(Cl)N=C1)C(C)=NC#N +CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 +CH$LINK: CAS 135410-20-7 +CH$LINK: CHEBI 39164 +CH$LINK: PUBCHEM CID:213021 +CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21130168 +CH$LINK: COMPTOX DTXSID901015148 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.761 min +MS$FOCUSED_ION: BASE_PEAK 223.075 +MS$FOCUSED_ION: PRECURSOR_M/Z 223.0745 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4308474 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0090000000-01b5f8656b45ad13a886 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 126.0104 C6H5ClN+ 1 126.0105 -1.05 + 187.0979 C10H11N4+ 1 187.0978 0.3 + 196.0633 C9H11ClN3+ 1 196.0636 -1.5 + 223.0743 C10H12ClN4+ 1 223.0745 -0.97 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 126.0104 6720 5 + 187.0979 1445.7 1 + 196.0633 2229 1 + 223.0743 1335604 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA223903B085PH.txt b/UFZ/MSBNK-UFZ-WANA223903B085PH.txt new file mode 100644 index 00000000000..5550be8bf28 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223903B085PH.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-UFZ-WANA223903B085PH +RECORD_TITLE: Acetamiprid; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acetamiprid +CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H11ClN4 +CH$EXACT_MASS: 222.067224032 +CH$SMILES: CN(CC1=CC=C(Cl)N=C1)C(C)=NC#N +CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 +CH$LINK: CAS 135410-20-7 +CH$LINK: CHEBI 39164 +CH$LINK: PUBCHEM CID:213021 +CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21130168 +CH$LINK: COMPTOX DTXSID901015148 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.761 min +MS$FOCUSED_ION: BASE_PEAK 223.075 +MS$FOCUSED_ION: PRECURSOR_M/Z 223.0745 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4308474 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0090000000-62ec3263d0f828795475 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 126.0105 C6H5ClN+ 1 126.0105 -0.38 + 181.0528 C9H10ClN2+ 1 181.0527 0.59 + 187.0977 C10H11N4+ 1 187.0978 -0.6 + 196.0635 C9H11ClN3+ 1 196.0636 -0.65 + 206.048 C10H9ClN3+ 1 206.048 0.29 + 223.0744 C10H12ClN4+ 1 223.0745 -0.42 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 126.0105 164536.8 57 + 181.0528 13622.6 4 + 187.0977 19481 6 + 196.0635 15369.3 5 + 206.048 9317.3 3 + 223.0744 2868065.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA223905070APH.txt b/UFZ/MSBNK-UFZ-WANA223905070APH.txt new file mode 100644 index 00000000000..2e6db49db71 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223905070APH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA223905070APH +RECORD_TITLE: Acetamiprid; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acetamiprid +CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H11ClN4 +CH$EXACT_MASS: 222.067224032 +CH$SMILES: CN(CC1=CC=C(Cl)N=C1)C(C)=NC#N +CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 +CH$LINK: CAS 135410-20-7 +CH$LINK: CHEBI 39164 +CH$LINK: PUBCHEM CID:213021 +CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21130168 +CH$LINK: COMPTOX DTXSID901015148 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.761 min +MS$FOCUSED_ION: BASE_PEAK 223.075 +MS$FOCUSED_ION: PRECURSOR_M/Z 223.0745 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4308474 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00fr-0590000000-7842fa195f4a938649d7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 90.0339 C6H4N+ 1 90.0338 1 + 126.0104 C6H5ClN+ 1 126.0105 -0.86 + 128.026 C6H7ClN+ 1 128.0262 -1.21 + 155.0368 C7H8ClN2+ 1 155.0371 -1.52 + 181.0526 C9H10ClN2+ 1 181.0527 -0.59 + 182.0481 C8H9ClN3+ 1 182.048 0.95 + 187.0976 C10H11N4+ 1 187.0978 -0.93 + 192.0325 C9H7ClN3+ 1 192.0323 1.29 + 196.0634 C9H11ClN3+ 1 196.0636 -1.04 + 206.0479 C10H9ClN3+ 1 206.048 -0.22 + 223.0743 C10H12ClN4+ 1 223.0745 -0.7 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 90.0339 3703.5 1 + 126.0104 1446336.6 555 + 128.026 3482.1 1 + 155.0368 5597.3 2 + 181.0526 44581.4 17 + 182.0481 7095.4 2 + 187.0976 63140.6 24 + 192.0325 3316.7 1 + 196.0634 29311.1 11 + 206.0479 27829.7 10 + 223.0743 2598924 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA223911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA223911C9CFPH.txt new file mode 100644 index 00000000000..530dbea3338 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223911C9CFPH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA223911C9CFPH +RECORD_TITLE: Acetamiprid; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acetamiprid +CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H11ClN4 +CH$EXACT_MASS: 222.067224032 +CH$SMILES: CN(CC1=CC=C(Cl)N=C1)C(C)=NC#N +CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 +CH$LINK: CAS 135410-20-7 +CH$LINK: CHEBI 39164 +CH$LINK: PUBCHEM CID:213021 +CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21130168 +CH$LINK: COMPTOX DTXSID901015148 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.713 min +MS$FOCUSED_ION: BASE_PEAK 116.9862 +MS$FOCUSED_ION: PRECURSOR_M/Z 223.0745 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 243959.42 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-2920000000-c65a342a15b204d8e4c0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -0.85 + 126.0109 C6H5ClN+ 1 126.0105 3.11 + 187.0984 C10H11N4+ 1 187.0978 2.84 + 196.0641 C9H11ClN3+ 1 196.0636 2.74 + 223.0751 C10H12ClN4+ 1 223.0745 2.83 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 56.0494 57034.3 288 + 126.0109 197342.1 999 + 187.0984 3450.3 17 + 196.0641 1443.7 7 + 223.0751 58609.8 296 +// diff --git a/UFZ/MSBNK-UFZ-WANA223913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA223913D9F1PH.txt new file mode 100644 index 00000000000..dfe96ae961a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223913D9F1PH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA223913D9F1PH +RECORD_TITLE: Acetamiprid; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acetamiprid +CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H11ClN4 +CH$EXACT_MASS: 222.067224032 +CH$SMILES: CN(CC1=CC=C(Cl)N=C1)C(C)=NC#N +CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 +CH$LINK: CAS 135410-20-7 +CH$LINK: CHEBI 39164 +CH$LINK: PUBCHEM CID:213021 +CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21130168 +CH$LINK: COMPTOX DTXSID901015148 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.713 min +MS$FOCUSED_ION: BASE_PEAK 116.9862 +MS$FOCUSED_ION: PRECURSOR_M/Z 223.0745 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 243959.42 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-1900000000-857aad21ef6bab7815d5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -0.65 + 90.0341 C6H4N+ 1 90.0338 2.7 + 126.0109 C6H5ClN+ 1 126.0105 3.3 + 146.0716 C8H8N3+ 1 146.0713 2.01 + 151.0063 C7H4ClN2+ 1 151.0058 3.76 + 155.0371 C7H8ClN2+ 1 155.0371 0.19 + 181.0532 C9H10ClN2+ 1 181.0527 2.62 + 187.0984 C10H11N4+ 1 187.0978 2.84 + 196.0641 C9H11ClN3+ 1 196.0636 2.59 + 206.0486 C10H9ClN3+ 1 206.048 3.01 + 223.0752 C10H12ClN4+ 1 223.0745 3.17 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 56.0494 195515 200 + 90.0341 6368.5 6 + 126.0109 974383.1 999 + 146.0716 1525 1 + 151.0063 1509.4 1 + 155.0371 1567.2 1 + 181.0532 8062.3 8 + 187.0984 8075.5 8 + 196.0641 2454.8 2 + 206.0486 3228.4 3 + 223.0752 47024.1 48 +// diff --git a/UFZ/MSBNK-UFZ-WANA2239155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2239155BE0PH.txt new file mode 100644 index 00000000000..2cb43f31bc8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2239155BE0PH.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-UFZ-WANA2239155BE0PH +RECORD_TITLE: Acetamiprid; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acetamiprid +CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H11ClN4 +CH$EXACT_MASS: 222.067224032 +CH$SMILES: CN(CC1=CC=C(Cl)N=C1)C(C)=NC#N +CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 +CH$LINK: CAS 135410-20-7 +CH$LINK: CHEBI 39164 +CH$LINK: PUBCHEM CID:213021 +CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21130168 +CH$LINK: COMPTOX DTXSID901015148 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.713 min +MS$FOCUSED_ION: BASE_PEAK 116.9862 +MS$FOCUSED_ION: PRECURSOR_M/Z 223.0745 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 243959.42 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-1900000000-70e8d058bc2a04bfecad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.66 + 90.0338 C6H4N+ 1 90.0338 -0.18 + 126.0105 C6H5ClN+ 1 126.0105 -0.4 + 146.0713 C8H8N3+ 1 146.0713 0.24 + 151.0059 C7H4ClN2+ 1 151.0058 0.83 + 155.0371 C7H8ClN2+ 1 155.0371 0.09 + 181.0529 C9H10ClN2+ 1 181.0527 0.85 + 187.0982 C10H11N4+ 1 187.0978 2.1 + 206.0475 C10H9ClN3+ 1 206.048 -2.24 + 223.0746 C10H12ClN4+ 1 223.0745 0.57 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 56.0492 298193.8 151 + 90.0338 49402.1 25 + 126.0105 1970421.8 999 + 146.0713 3281.7 1 + 151.0059 2404.2 1 + 155.0371 3004.3 1 + 181.0529 7186.3 3 + 187.0982 6585.5 3 + 206.0475 2212.6 1 + 223.0746 11786.1 5 +// diff --git a/UFZ/MSBNK-UFZ-WANA2239213166PH.txt b/UFZ/MSBNK-UFZ-WANA2239213166PH.txt new file mode 100644 index 00000000000..8fef914e600 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2239213166PH.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-UFZ-WANA2239213166PH +RECORD_TITLE: Acetamiprid; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acetamiprid +CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H11ClN4 +CH$EXACT_MASS: 222.067224032 +CH$SMILES: CN(CC1=CC=C(Cl)N=C1)C(C)=NC#N +CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 +CH$LINK: CAS 135410-20-7 +CH$LINK: CHEBI 39164 +CH$LINK: PUBCHEM CID:213021 +CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21130168 +CH$LINK: COMPTOX DTXSID901015148 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.859 min +MS$FOCUSED_ION: BASE_PEAK 223.0752 +MS$FOCUSED_ION: PRECURSOR_M/Z 223.0745 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16738768 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-2900000000-7875f3d6b52ebfaed8a9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.48 + 63.0227 C5H3+ 1 63.0229 -3.63 + 72.984 C3H2Cl+ 1 72.984 0.58 + 90.0338 C6H4N+ 1 90.0338 -0.11 + 91.0416 C6H5N+ 1 91.0417 -0.54 + 98.9996 C5H4Cl+ 1 98.9996 0 + 108.0444 C3H9ClN2+ 1 108.0449 -4.42 + 126.0105 C6H5ClN+ 1 126.0105 -0.26 + 146.0716 C8H8N3+ 1 146.0713 2.55 + 151.0054 C7H4ClN2+ 1 151.0058 -2.28 + 181.0525 C9H10ClN2+ 1 181.0527 -0.9 + 187.0975 C10H11N4+ 1 187.0978 -1.75 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 56.0492 571005.9 125 + 63.0227 12663.6 2 + 72.984 9336.4 2 + 90.0338 355734.5 78 + 91.0416 41452.9 9 + 98.9996 182433.9 40 + 108.0444 10615.5 2 + 126.0105 4529687 999 + 146.0716 5118.9 1 + 151.0054 6304.9 1 + 181.0525 8912.7 1 + 187.0975 8636.4 1 +// diff --git a/UFZ/MSBNK-UFZ-WANA2239237762PH.txt b/UFZ/MSBNK-UFZ-WANA2239237762PH.txt new file mode 100644 index 00000000000..ebdf7b29d54 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2239237762PH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA2239237762PH +RECORD_TITLE: Acetamiprid; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acetamiprid +CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H11ClN4 +CH$EXACT_MASS: 222.067224032 +CH$SMILES: CN(CC1=CC=C(Cl)N=C1)C(C)=NC#N +CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 +CH$LINK: CAS 135410-20-7 +CH$LINK: CHEBI 39164 +CH$LINK: PUBCHEM CID:213021 +CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21130168 +CH$LINK: COMPTOX DTXSID901015148 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.859 min +MS$FOCUSED_ION: BASE_PEAK 223.0752 +MS$FOCUSED_ION: PRECURSOR_M/Z 223.0745 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16738768 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-4900000000-542f5ded54ca2e4fdef8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.07 + 63.0228 C5H3+ 1 63.0229 -2.66 + 65.0384 C5H5+ 1 65.0386 -2.44 + 72.9839 C3H2Cl+ 1 72.984 -0.89 + 80.0495 C5H6N+ 1 80.0495 0.85 + 90.0339 C6H4N+ 1 90.0338 0.31 + 91.0416 C6H5N+ 1 91.0417 -0.12 + 98.9996 C5H4Cl+ 1 98.9996 0.38 + 108.0444 C3H9ClN2+ 1 108.0449 -4.13 + 119.0602 C7H7N2+ 1 119.0604 -1.24 + 126.0105 C6H5ClN+ 1 126.0105 0.11 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 56.0492 318643.8 117 + 63.0228 28093.7 10 + 65.0384 8609.4 3 + 72.9839 20324.7 7 + 80.0495 3870.2 1 + 90.0339 466869.3 171 + 91.0416 76039.3 27 + 98.9996 333651.3 122 + 108.0444 14207.8 5 + 119.0602 2850.4 1 + 126.0105 2714941 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA223925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA223925AF82PH.txt new file mode 100644 index 00000000000..edab1ae2faa --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA223925AF82PH.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-UFZ-WANA223925AF82PH +RECORD_TITLE: Acetamiprid; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acetamiprid +CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H11ClN4 +CH$EXACT_MASS: 222.067224032 +CH$SMILES: CN(CC1=CC=C(Cl)N=C1)C(C)=NC#N +CH$IUPAC: InChI=1S/C10H11ClN4/c1-8(14-7-12)15(2)6-9-3-4-10(11)13-5-9/h3-5H,6H2,1-2H3 +CH$LINK: CAS 135410-20-7 +CH$LINK: CHEBI 39164 +CH$LINK: PUBCHEM CID:213021 +CH$LINK: INCHIKEY WCXDHFDTOYPNIE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21130168 +CH$LINK: COMPTOX DTXSID901015148 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.859 min +MS$FOCUSED_ION: BASE_PEAK 223.0752 +MS$FOCUSED_ION: PRECURSOR_M/Z 223.0745 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16738768 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-7900000000-70934fc243a86d6b248c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.82 + 63.0227 C5H3+ 1 63.0229 -3.33 + 65.0384 C5H5+ 1 65.0386 -3.03 + 72.9838 C3H2Cl+ 1 72.984 -1.93 + 80.0493 C5H6N+ 1 80.0495 -1.73 + 90.0338 C6H4N+ 1 90.0338 -0.54 + 91.0416 C6H5N+ 1 91.0417 -0.87 + 98.9996 C5H4Cl+ 1 98.9996 -0.46 + 108.0444 C3H9ClN2+ 1 108.0449 -4.7 + 119.0602 C7H7N2+ 1 119.0604 -1.18 + 126.0104 C6H5ClN+ 1 126.0105 -0.56 + 151.0056 C7H4ClN2+ 1 151.0058 -0.97 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 56.0492 222642.2 127 + 63.0227 40015 22 + 65.0384 14949.1 8 + 72.9838 45744.5 26 + 80.0493 3740.3 2 + 90.0338 536555.1 306 + 91.0416 104665.5 59 + 98.9996 488418.6 279 + 108.0444 18168.2 10 + 119.0602 2225.4 1 + 126.0104 1746992.9 999 + 151.0056 2218.6 1 +// diff --git a/UFZ/MSBNK-UFZ-WANA224101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA224101AD6CPH.txt new file mode 100644 index 00000000000..4abe0cb0a39 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA224101AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA224101AD6CPH +RECORD_TITLE: Mebendazole; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Mebendazole +CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13N3O3 +CH$EXACT_MASS: 295.095691276 +CH$SMILES: COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) +CH$LINK: CAS 31431-39-7 +CH$LINK: CHEBI 6704 +CH$LINK: KEGG D00368 +CH$LINK: PUBCHEM CID:4030 +CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3890 +CH$LINK: COMPTOX DTXSID4040682 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.774 min +MS$FOCUSED_ION: BASE_PEAK 296.1041 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.103 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15784703 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0090000000-7de44b9f12990fa00a72 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 296.1029 C16H14N3O3+ 1 296.103 -0.39 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 296.1029 2062112.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA224103B085PH.txt b/UFZ/MSBNK-UFZ-WANA224103B085PH.txt new file mode 100644 index 00000000000..af7c2c556f8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA224103B085PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA224103B085PH +RECORD_TITLE: Mebendazole; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Mebendazole +CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13N3O3 +CH$EXACT_MASS: 295.095691276 +CH$SMILES: COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) +CH$LINK: CAS 31431-39-7 +CH$LINK: CHEBI 6704 +CH$LINK: KEGG D00368 +CH$LINK: PUBCHEM CID:4030 +CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3890 +CH$LINK: COMPTOX DTXSID4040682 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.774 min +MS$FOCUSED_ION: BASE_PEAK 296.1041 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.103 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15784703 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0090000000-24b5dcc6efcdb6e9968e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 264.0769 C15H10N3O2+ 1 264.0768 0.69 + 296.103 C16H14N3O3+ 1 296.103 0.13 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 264.0769 69293.5 48 + 296.103 1417207.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA224105070APH.txt b/UFZ/MSBNK-UFZ-WANA224105070APH.txt new file mode 100644 index 00000000000..d4e42440f26 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA224105070APH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA224105070APH +RECORD_TITLE: Mebendazole; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Mebendazole +CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13N3O3 +CH$EXACT_MASS: 295.095691276 +CH$SMILES: COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) +CH$LINK: CAS 31431-39-7 +CH$LINK: CHEBI 6704 +CH$LINK: KEGG D00368 +CH$LINK: PUBCHEM CID:4030 +CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3890 +CH$LINK: COMPTOX DTXSID4040682 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.774 min +MS$FOCUSED_ION: BASE_PEAK 296.1041 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.103 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15784703 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01ot-0090000000-09658c47d939d3a0e8ac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 264.077 C15H10N3O2+ 1 264.0768 0.93 + 296.1032 C16H14N3O3+ 1 296.103 0.64 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 264.077 468783.3 749 + 296.1032 625061 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA224111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA224111C9CFPH.txt new file mode 100644 index 00000000000..a679640cb87 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA224111C9CFPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA224111C9CFPH +RECORD_TITLE: Mebendazole; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Mebendazole +CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13N3O3 +CH$EXACT_MASS: 295.095691276 +CH$SMILES: COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) +CH$LINK: CAS 31431-39-7 +CH$LINK: CHEBI 6704 +CH$LINK: KEGG D00368 +CH$LINK: PUBCHEM CID:4030 +CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3890 +CH$LINK: COMPTOX DTXSID4040682 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.760 min +MS$FOCUSED_ION: BASE_PEAK 296.104 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.103 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30719664 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-949751015f3d8a8862c9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0335 C7H5O+ 1 105.0335 -0.13 + 252.1134 C15H14N3O+ 1 252.1131 1.19 + 264.0768 C15H10N3O2+ 1 264.0768 0.21 + 296.103 C16H14N3O3+ 1 296.103 0.05 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 105.0335 36605.7 5 + 252.1134 7634.4 1 + 264.0768 7297107.5 999 + 296.103 1325806 181 +// diff --git a/UFZ/MSBNK-UFZ-WANA224113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA224113D9F1PH.txt new file mode 100644 index 00000000000..b419b686f68 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA224113D9F1PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA224113D9F1PH +RECORD_TITLE: Mebendazole; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Mebendazole +CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13N3O3 +CH$EXACT_MASS: 295.095691276 +CH$SMILES: COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) +CH$LINK: CAS 31431-39-7 +CH$LINK: CHEBI 6704 +CH$LINK: KEGG D00368 +CH$LINK: PUBCHEM CID:4030 +CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3890 +CH$LINK: COMPTOX DTXSID4040682 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.760 min +MS$FOCUSED_ION: BASE_PEAK 296.104 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.103 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30719664 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-f642636202c4bdc80ba0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0335 C7H5O+ 1 105.0335 0.46 + 186.0301 C9H4N3O2+ 1 186.0298 1.85 + 237.0897 C14H11N3O+ 1 237.0897 0.12 + 252.1136 C15H14N3O+ 1 252.1131 1.86 + 264.0768 C15H10N3O2+ 1 264.0768 0.32 + 296.1031 C16H14N3O3+ 1 296.103 0.36 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 105.0335 302559.1 47 + 186.0301 18291.8 2 + 237.0897 6921.2 1 + 252.1136 14318.3 2 + 264.0768 6417512.5 999 + 296.1031 135589.8 21 +// diff --git a/UFZ/MSBNK-UFZ-WANA2241155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2241155BE0PH.txt new file mode 100644 index 00000000000..4c014fe3ec3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2241155BE0PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA2241155BE0PH +RECORD_TITLE: Mebendazole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Mebendazole +CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13N3O3 +CH$EXACT_MASS: 295.095691276 +CH$SMILES: COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) +CH$LINK: CAS 31431-39-7 +CH$LINK: CHEBI 6704 +CH$LINK: KEGG D00368 +CH$LINK: PUBCHEM CID:4030 +CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3890 +CH$LINK: COMPTOX DTXSID4040682 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.760 min +MS$FOCUSED_ION: BASE_PEAK 296.104 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.103 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30719664 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0290000000-9eeae6d97c07e8bf9ced +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 1 77.0386 0.02 + 105.0336 C7H5O+ 1 105.0335 0.67 + 160.0507 C8H6N3O+ 1 160.0505 0.75 + 186.03 C9H4N3O2+ 1 186.0298 1.11 + 252.113 C15H14N3O+ 1 252.1131 -0.57 + 264.0769 C15H10N3O2+ 1 264.0768 0.55 + 296.1018 C16H14N3O3+ 1 296.103 -3.86 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 77.0386 59251.1 19 + 105.0336 809176.8 271 + 160.0507 16374.4 5 + 186.03 55698.7 18 + 252.113 3311 1 + 264.0769 2978389.2 999 + 296.1018 4713 1 +// diff --git a/UFZ/MSBNK-UFZ-WANA2241213166PH.txt b/UFZ/MSBNK-UFZ-WANA2241213166PH.txt new file mode 100644 index 00000000000..18b62135f4a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2241213166PH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA2241213166PH +RECORD_TITLE: Mebendazole; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Mebendazole +CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13N3O3 +CH$EXACT_MASS: 295.095691276 +CH$SMILES: COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) +CH$LINK: CAS 31431-39-7 +CH$LINK: CHEBI 6704 +CH$LINK: KEGG D00368 +CH$LINK: PUBCHEM CID:4030 +CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3890 +CH$LINK: COMPTOX DTXSID4040682 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.741 min +MS$FOCUSED_ION: BASE_PEAK 296.1037 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.103 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 53404820 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-08fr-1980000000-22fdc1f82f4de1efda0b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 1 77.0386 -0.91 + 94.0416 C6H6O+ 1 94.0413 2.6 + 95.0491 C6H7O+ 1 95.0491 0.07 + 105.0335 C7H5O+ 1 105.0335 0 + 105.0446 C6H5N2+ 1 105.0447 -1.55 + 130.0399 C7H4N3+ 1 130.04 -0.6 + 159.0427 C8H5N3O+ 1 159.0427 -0.09 + 160.0505 C8H6N3O+ 1 160.0505 -0.28 + 166.0652 C12H8N+ 1 166.0651 0.67 + 181.0757 C12H9N2+ 1 181.076 -1.87 + 186.0298 C9H4N3O2+ 1 186.0298 0.21 + 208.0869 C13H10N3+ 1 208.0869 0.08 + 236.082 C14H10N3O+ 1 236.0818 0.59 + 246.0662 C15H8N3O+ 1 246.0662 0.17 + 264.0767 C15H10N3O2+ 1 264.0768 -0.16 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 77.0385 944487.4 130 + 94.0416 9058.6 1 + 95.0491 188925.8 26 + 105.0335 6597179.5 911 + 105.0446 557267.1 77 + 130.0399 13166.5 1 + 159.0427 108983.6 15 + 160.0505 145031.9 20 + 166.0652 30339 4 + 181.0757 13754.1 1 + 186.0298 417716.4 57 + 208.0869 107005.4 14 + 236.082 92926.3 12 + 246.0662 23117 3 + 264.0767 7226910.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2241237762PH.txt b/UFZ/MSBNK-UFZ-WANA2241237762PH.txt new file mode 100644 index 00000000000..f23d427de40 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2241237762PH.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-UFZ-WANA2241237762PH +RECORD_TITLE: Mebendazole; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Mebendazole +CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13N3O3 +CH$EXACT_MASS: 295.095691276 +CH$SMILES: COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) +CH$LINK: CAS 31431-39-7 +CH$LINK: CHEBI 6704 +CH$LINK: KEGG D00368 +CH$LINK: PUBCHEM CID:4030 +CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3890 +CH$LINK: COMPTOX DTXSID4040682 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.741 min +MS$FOCUSED_ION: BASE_PEAK 296.1037 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.103 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 53404820 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-2930000000-34567a070d5d4dddb686 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0383 C4H5+ 1 53.0386 -4.58 + 77.0385 C6H5+ 1 77.0386 -0.41 + 94.0415 C6H6O+ 1 94.0413 2.19 + 95.0492 C6H7O+ 1 95.0491 0.4 + 105.0336 C7H5O+ 1 105.0335 0.58 + 105.0446 C6H5N2+ 1 105.0447 -1.04 + 130.0401 C7H4N3+ 1 130.04 1.04 + 131.0235 C7H3N2O+ 1 131.024 -3.58 + 131.0478 C7H5N3+ 1 131.0478 -0.01 + 132.0559 C7H6N3+ 1 132.0556 1.84 + 147.0791 C8H9N3+ 1 147.0791 -0.16 + 156.0809 C11H10N+ 1 156.0808 1.11 + 158.0353 C8H4N3O+ 1 158.0349 2.33 + 159.0428 C8H5N3O+ 1 159.0427 0.68 + 160.0506 C8H6N3O+ 1 160.0505 0.39 + 166.0652 C12H8N+ 1 166.0651 0.67 + 167.0728 C12H9N+ 1 167.073 -1.06 + 181.076 C12H9N2+ 1 181.076 -0.01 + 186.03 C9H4N3O2+ 1 186.0298 0.86 + 191.0609 C13H7N2+ 1 191.0604 2.9 + 208.0871 C13H10N3+ 1 208.0869 0.81 + 219.0781 C14H9N3+ 1 219.0791 -4.52 + 236.0822 C14H10N3O+ 2 236.0818 1.5 + 246.0661 C15H8N3O+ 1 246.0662 -0.2 + 264.0768 C15H10N3O2+ 1 264.0768 0.3 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 53.0383 8856.1 1 + 77.0385 1450702.9 261 + 94.0415 13553.4 2 + 95.0492 324819.9 58 + 105.0336 5537820 999 + 105.0446 1005009.9 181 + 130.0401 52580 9 + 131.0235 9690.9 1 + 131.0478 17645.3 3 + 132.0559 25907.4 4 + 147.0791 10230.6 1 + 156.0809 9837.2 1 + 158.0353 11709.4 2 + 159.0428 276331.2 49 + 160.0506 143033.8 25 + 166.0652 90315.8 16 + 167.0728 19715.4 3 + 181.076 31571.2 5 + 186.03 335478.7 60 + 191.0609 17593.2 3 + 208.0871 121144.7 21 + 219.0781 8673 1 + 236.0822 62536 11 + 246.0661 20645 3 + 264.0768 2371064.8 427 +// diff --git a/UFZ/MSBNK-UFZ-WANA224125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA224125AF82PH.txt new file mode 100644 index 00000000000..7db8c1f4f04 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA224125AF82PH.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-UFZ-WANA224125AF82PH +RECORD_TITLE: Mebendazole; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Mebendazole +CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H13N3O3 +CH$EXACT_MASS: 295.095691276 +CH$SMILES: COC(=O)NC1=NC2=C(N1)C=C(C=C2)C(=O)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C16H13N3O3/c1-22-16(21)19-15-17-12-8-7-11(9-13(12)18-15)14(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,17,18,19,21) +CH$LINK: CAS 31431-39-7 +CH$LINK: CHEBI 6704 +CH$LINK: KEGG D00368 +CH$LINK: PUBCHEM CID:4030 +CH$LINK: INCHIKEY OPXLLQIJSORQAM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3890 +CH$LINK: COMPTOX DTXSID4040682 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.741 min +MS$FOCUSED_ION: BASE_PEAK 296.1037 +MS$FOCUSED_ION: PRECURSOR_M/Z 296.103 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 53404820 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-3910000000-90134885ea9ebcb9d899 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0383 C4H5+ 1 53.0386 -4.58 + 77.0385 C6H5+ 1 77.0386 -1.1 + 94.0411 C6H6O+ 1 94.0413 -1.79 + 95.0491 C6H7O+ 1 95.0491 -0.25 + 105.0335 C7H5O+ 1 105.0335 0.15 + 105.0445 C6H5N2+ 1 105.0447 -1.77 + 130.04 C7H4N3+ 1 130.04 -0.13 + 131.0238 C7H3N2O+ 1 131.024 -1.25 + 131.0477 C7H5N3+ 1 131.0478 -0.6 + 132.0556 C7H6N3+ 1 132.0556 0.11 + 147.079 C8H9N3+ 1 147.0791 -0.58 + 156.0809 C11H10N+ 1 156.0808 0.62 + 158.0349 C8H4N3O+ 1 158.0349 -0.18 + 159.0427 C8H5N3O+ 1 159.0427 -0.18 + 160.0504 C8H6N3O+ 1 160.0505 -1.04 + 166.0651 C12H8N+ 1 166.0651 -0.25 + 167.0729 C12H9N+ 1 167.073 -0.51 + 181.0761 C12H9N2+ 1 181.076 0.49 + 186.0297 C9H4N3O2+ 1 186.0298 -0.37 + 191.0603 C13H7N2+ 1 191.0604 -0.53 + 208.0869 C13H10N3+ 1 208.0869 -0.29 + 219.0789 C14H9N3+ 1 219.0791 -1.11 + 236.0821 C14H10N3O+ 2 236.0818 1.24 + 246.0656 C15H8N3O+ 1 246.0662 -2.25 + 264.0766 C15H10N3O2+ 1 264.0768 -0.62 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 53.0383 5327.2 2 + 77.0385 1291204.1 512 + 94.0411 12623.1 5 + 95.0491 275456.2 109 + 105.0335 2516561.8 999 + 105.0445 926572.5 367 + 130.04 82961.7 32 + 131.0238 23176.1 9 + 131.0477 44044.7 17 + 132.0556 34374 13 + 147.079 5984.8 2 + 156.0809 11899.4 4 + 158.0349 7763 3 + 159.0427 306517.3 121 + 160.0504 88301.1 35 + 166.0651 92262.8 36 + 167.0729 24288.4 9 + 181.0761 31189.6 12 + 186.0297 125761.9 49 + 191.0603 8691.5 3 + 208.0869 51492.4 20 + 219.0789 4374.3 1 + 236.0821 21368.1 8 + 246.0656 10824 4 + 264.0766 401103.6 159 +// diff --git a/UFZ/MSBNK-UFZ-WANA224311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA224311C9CFPH.txt new file mode 100644 index 00000000000..0a3af73582d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA224311C9CFPH.txt @@ -0,0 +1,169 @@ +ACCESSION: MSBNK-UFZ-WANA224311C9CFPH +RECORD_TITLE: Trenbolone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Trenbolone +CH$NAME: Trenbolone:17-Hydroxyestra-4,9,11-trien-3-one +CH$NAME: (13S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H22O2 +CH$EXACT_MASS: 270.161979944 +CH$SMILES: C[C@]12C=CC3=C4CCC(=O)C=C4CCC3C1CC[C@@H]2O +CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15?,16?,17-,18-/m0/s1 +CH$LINK: CAS 10161-33-8 +CH$LINK: PUBCHEM CID:44403745 +CH$LINK: INCHIKEY MEHHPFQKXOUFFV-FOIPXRHGSA-N +CH$LINK: CHEMSPIDER 23089406 +CH$LINK: COMPTOX DTXSID0034192 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.772 min +MS$FOCUSED_ION: BASE_PEAK 271.1695 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.1693 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15803435 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0190000000-e5906b9f62a98baf3068 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0697 C6H9+ 1 81.0699 -1.68 + 83.0489 C5H7O+ 1 83.0491 -2.33 + 91.0539 C7H7+ 1 91.0542 -3.57 + 93.0698 C7H9+ 1 93.0699 -1.05 + 95.0852 C7H11+ 1 95.0855 -3.47 + 105.0698 C8H9+ 1 105.0699 -1.15 + 107.049 C7H7O+ 1 107.0491 -1.49 + 107.0852 C8H11+ 1 107.0855 -2.99 + 109.0647 C7H9O+ 1 109.0648 -0.63 + 109.101 C8H13+ 1 109.1012 -1.62 + 121.0646 C8H9O+ 1 121.0648 -1.33 + 129.0696 C10H9+ 1 129.0699 -1.87 + 131.0854 C10H11+ 1 131.0855 -1.14 + 133.0645 C9H9O+ 1 133.0648 -2.2 + 133.101 C10H13+ 1 133.1012 -1.46 + 141.0693 C11H9+ 1 141.0699 -4.13 + 143.0853 C11H11+ 1 143.0855 -1.84 + 145.0645 C10H9O+ 1 145.0648 -1.76 + 145.101 C11H13+ 1 145.1012 -1.5 + 147.0803 C10H11O+ 1 147.0804 -0.91 + 149.0956 C10H13O+ 1 149.0961 -3.56 + 155.0851 C12H11+ 1 155.0855 -2.75 + 157.0645 C11H9O+ 1 157.0648 -1.6 + 157.1012 C12H13+ 1 157.1012 -0.1 + 159.0802 C11H11O+ 1 159.0804 -1.69 + 159.1166 C12H15+ 1 159.1168 -1.17 + 161.0958 C11H13O+ 1 161.0961 -1.68 + 169.1007 C13H13+ 1 169.1012 -2.85 + 171.08 C12H11O+ 1 171.0804 -2.49 + 171.1164 C13H15+ 1 171.1168 -2.45 + 173.0956 C12H13O+ 1 173.0961 -2.89 + 179.0849 C14H11+ 1 179.0855 -3.32 + 181.1009 C14H13+ 1 181.1012 -1.58 + 183.0799 C13H11O+ 1 183.0804 -2.83 + 183.1169 C14H15+ 1 183.1168 0.29 + 184.0875 C13H12O+ 1 184.0883 -4.21 + 185.0961 C13H13O+ 1 185.0961 -0.14 + 187.1116 C13H15O+ 1 187.1117 -1.01 + 189.127 C13H17O+ 1 189.1274 -2.27 + 193.1011 C15H13+ 1 193.1012 -0.33 + 195.1168 C15H15+ 1 195.1168 -0.07 + 197.0958 C14H13O+ 1 197.0961 -1.55 + 197.1321 C15H17+ 1 197.1325 -1.98 + 198.1035 C14H14O+ 1 198.1039 -1.92 + 199.1114 C14H15O+ 1 199.1117 -1.9 + 207.1162 C16H15+ 1 207.1168 -3.18 + 209.1321 C16H17+ 1 209.1325 -1.81 + 211.1114 C15H15O+ 1 211.1117 -1.51 + 211.1483 C16H19+ 1 211.1481 0.62 + 212.1192 C15H16O+ 1 212.1196 -1.64 + 213.127 C15H17O+ 1 213.1274 -1.62 + 214.1349 C15H18O+ 1 214.1352 -1.46 + 215.1433 C15H19O+ 1 215.143 1.19 + 224.1194 C16H16O+ 1 224.1196 -0.69 + 225.1271 C16H17O+ 1 225.1274 -1.5 + 225.1635 C17H21+ 1 225.1638 -1.33 + 227.1426 C16H19O+ 1 227.143 -2 + 235.1477 C18H19+ 1 235.1481 -1.73 + 238.1346 C17H18O+ 1 238.1352 -2.47 + 243.1742 C17H23O+ 1 243.1743 -0.68 + 253.1583 C18H21O+ 1 253.1587 -1.61 + 271.1688 C18H23O2+ 1 271.1693 -1.86 +PK$NUM_PEAK: 62 +PK$PEAK: m/z int. rel.int. + 81.0697 5395.2 2 + 83.0489 34880.2 13 + 91.0539 3381.8 1 + 93.0698 3035.7 1 + 95.0852 4224.7 1 + 105.0698 4540.9 1 + 107.049 7169 2 + 107.0852 8959.7 3 + 109.0647 3535.3 1 + 109.101 2981.9 1 + 121.0646 9919.1 3 + 129.0696 3281.8 1 + 131.0854 5688.3 2 + 133.0645 17610.9 6 + 133.101 7361.7 2 + 141.0693 3220.9 1 + 143.0853 10252.7 4 + 145.0645 4615.4 1 + 145.101 16338.3 6 + 147.0803 11852.1 4 + 149.0956 5308.9 2 + 155.0851 3729.1 1 + 157.0645 13688.8 5 + 157.1012 5266.2 2 + 159.0802 31706.1 12 + 159.1166 3788.9 1 + 161.0958 7151.5 2 + 169.1007 8690.7 3 + 171.08 4999.2 1 + 171.1164 14506.1 5 + 173.0956 8222.5 3 + 179.0849 7962.7 3 + 181.1009 5147.1 2 + 183.0799 8706.3 3 + 183.1169 9701.1 3 + 184.0875 2863.7 1 + 185.0961 18220.9 7 + 187.1116 19217 7 + 189.127 33662.1 13 + 193.1011 9305.6 3 + 195.1168 12479.1 4 + 197.0958 43487.5 17 + 197.1321 5370.7 2 + 198.1035 9798.1 3 + 199.1114 210582.1 83 + 207.1162 4151.6 1 + 209.1321 12945.4 5 + 211.1114 38392.8 15 + 211.1483 9334.2 3 + 212.1192 8558.1 3 + 213.127 7761.1 3 + 214.1349 14821.3 5 + 215.1433 5121.9 2 + 224.1194 4641.3 1 + 225.1271 36274.7 14 + 225.1635 11070.2 4 + 227.1426 54076 21 + 235.1477 23670.6 9 + 238.1346 8618.1 3 + 243.1742 12184.5 4 + 253.1583 374704.5 148 + 271.1688 2517273.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA224313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA224313D9F1PH.txt new file mode 100644 index 00000000000..40775df589d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA224313D9F1PH.txt @@ -0,0 +1,229 @@ +ACCESSION: MSBNK-UFZ-WANA224313D9F1PH +RECORD_TITLE: Trenbolone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Trenbolone +CH$NAME: Trenbolone:17-Hydroxyestra-4,9,11-trien-3-one +CH$NAME: (13S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H22O2 +CH$EXACT_MASS: 270.161979944 +CH$SMILES: C[C@]12C=CC3=C4CCC(=O)C=C4CCC3C1CC[C@@H]2O +CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15?,16?,17-,18-/m0/s1 +CH$LINK: CAS 10161-33-8 +CH$LINK: PUBCHEM CID:44403745 +CH$LINK: INCHIKEY MEHHPFQKXOUFFV-FOIPXRHGSA-N +CH$LINK: CHEMSPIDER 23089406 +CH$LINK: COMPTOX DTXSID0034192 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.772 min +MS$FOCUSED_ION: BASE_PEAK 271.1695 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.1693 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15803435 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0590000000-ba827f8ca746b56f8b50 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0539 C5H7+ 1 67.0542 -4.98 + 79.054 C6H7+ 1 79.0542 -2.44 + 81.0698 C6H9+ 1 81.0699 -1.49 + 83.049 C5H7O+ 1 83.0491 -2.15 + 85.0645 C5H9O+ 1 85.0648 -3.78 + 91.0541 C7H7+ 1 91.0542 -0.97 + 93.0697 C7H9+ 1 93.0699 -1.46 + 95.0854 C7H11+ 1 95.0855 -1.54 + 97.0648 C6H9O+ 1 97.0648 -0.27 + 105.0698 C8H9+ 1 105.0699 -0.86 + 107.0489 C7H7O+ 1 107.0491 -2.2 + 107.0854 C8H11+ 1 107.0855 -1.57 + 109.0646 C7H9O+ 1 109.0648 -1.47 + 109.1011 C8H13+ 1 109.1012 -1.13 + 111.0802 C7H11O+ 1 111.0804 -1.92 + 117.0696 C9H9+ 1 117.0699 -2.03 + 119.0855 C9H11+ 1 119.0855 -0.14 + 121.0645 C8H9O+ 1 121.0648 -2.4 + 121.1008 C9H13+ 1 121.1012 -2.85 + 125.0956 C8H13O+ 1 125.0961 -3.74 + 129.0695 C10H9+ 1 129.0699 -3.17 + 131.0854 C10H11+ 1 131.0855 -1.02 + 133.0646 C9H9O+ 1 133.0648 -1.51 + 133.101 C10H13+ 1 133.1012 -1.23 + 135.0803 C9H11O+ 1 135.0804 -1.27 + 141.0696 C11H9+ 1 141.0699 -2.19 + 143.0853 C11H11+ 1 143.0855 -1.84 + 145.0646 C10H9O+ 1 145.0648 -1.65 + 145.1009 C11H13+ 1 145.1012 -1.61 + 147.0801 C10H11O+ 1 147.0804 -2.46 + 148.088 C10H12O+ 1 148.0883 -1.73 + 149.0957 C10H13O+ 1 149.0961 -2.33 + 155.0852 C12H11+ 1 155.0855 -1.86 + 157.0645 C11H9O+ 1 157.0648 -2.09 + 157.1012 C12H13+ 1 157.1012 -0.01 + 159.0802 C11H11O+ 1 159.0804 -1.6 + 159.1168 C12H15+ 1 159.1168 -0.21 + 161.0959 C11H13O+ 1 161.0961 -0.92 + 163.1125 C11H15O+ 1 163.1117 4.5 + 165.0698 C13H9+ 1 165.0699 -0.24 + 167.0854 C13H11+ 1 167.0855 -0.7 + 169.1009 C13H13+ 1 169.1012 -1.4 + 171.0802 C12H11O+ 1 171.0804 -1.33 + 171.1166 C13H15+ 1 171.1168 -1.2 + 173.0957 C12H13O+ 1 173.0961 -2.18 + 175.1115 C12H15O+ 1 175.1117 -1.36 + 178.0775 C14H10+ 1 178.0777 -1.12 + 179.0853 C14H11+ 1 179.0855 -1.36 + 181.101 C14H13+ 1 181.1012 -0.99 + 183.0802 C13H11O+ 1 183.0804 -1.58 + 183.1166 C14H15+ 1 183.1168 -1.29 + 184.0883 C13H12O+ 1 184.0883 0.26 + 185.0958 C13H13O+ 1 185.0961 -1.46 + 185.1319 C14H17+ 1 185.1325 -3.32 + 186.1036 C13H14O+ 1 186.1039 -1.93 + 187.1114 C13H15O+ 1 187.1117 -1.58 + 189.127 C13H17O+ 1 189.1274 -2.03 + 193.1009 C15H13+ 1 193.1012 -1.6 + 194.1086 C15H14+ 1 194.109 -1.89 + 195.1166 C15H15+ 1 195.1168 -1.09 + 196.0875 C14H12O+ 1 196.0883 -3.91 + 197.0959 C14H13O+ 1 197.0961 -0.93 + 197.1324 C15H17+ 1 197.1325 -0.43 + 198.1036 C14H14O+ 1 198.1039 -1.46 + 199.1114 C14H15O+ 1 199.1117 -1.59 + 200.1194 C14H16O+ 1 200.1196 -0.73 + 201.1275 C14H17O+ 1 201.1274 0.49 + 205.1007 C16H13+ 1 205.1012 -2.57 + 206.1088 C16H14+ 1 206.109 -0.99 + 207.1166 C16H15+ 1 207.1168 -1.04 + 209.1322 C16H17+ 1 209.1325 -1.22 + 210.103 C15H14O+ 1 210.1039 -4.58 + 211.1114 C15H15O+ 1 211.1117 -1.66 + 211.1479 C16H19+ 1 211.1481 -1.19 + 212.1192 C15H16O+ 1 212.1196 -1.71 + 213.1271 C15H17O+ 1 213.1274 -1.48 + 214.1348 C15H18O+ 1 214.1352 -1.96 + 215.1429 C15H19O+ 1 215.143 -0.59 + 220.1243 C17H16+ 1 220.1247 -1.75 + 223.1477 C17H19+ 1 223.1481 -2.11 + 224.1192 C16H16O+ 1 224.1196 -1.58 + 225.127 C16H17O+ 1 225.1274 -1.63 + 225.1638 C17H21+ 1 225.1638 0.23 + 227.1427 C16H19O+ 1 227.143 -1.4 + 228.1508 C16H20O+ 1 228.1509 -0.18 + 235.1478 C18H19+ 1 235.1481 -1.34 + 238.1352 C17H18O+ 1 238.1352 0.09 + 242.13 C16H18O2+ 1 242.1301 -0.47 + 243.1745 C17H23O+ 1 243.1743 0.82 + 251.1431 C18H19O+ 1 251.143 0.06 + 253.1584 C18H21O+ 1 253.1587 -1.25 + 271.1689 C18H23O2+ 1 271.1693 -1.3 +PK$NUM_PEAK: 92 +PK$PEAK: m/z int. rel.int. + 67.0539 3814.8 5 + 79.054 5950.6 8 + 81.0698 6622.5 8 + 83.049 32372.3 43 + 85.0645 2064.8 2 + 91.0541 3119.6 4 + 93.0697 8144.1 11 + 95.0854 8076.5 10 + 97.0648 2432.4 3 + 105.0698 9171.3 12 + 107.0489 17171.4 23 + 107.0854 14787.8 20 + 109.0646 5628.1 7 + 109.1011 2160.7 2 + 111.0802 1719.9 2 + 117.0696 4015.9 5 + 119.0855 5263.7 7 + 121.0645 11611 15 + 121.1008 2147 2 + 125.0956 2045.7 2 + 129.0695 5187.2 7 + 131.0854 8529 11 + 133.0646 29173.9 39 + 133.101 9199.4 12 + 135.0803 8885.1 12 + 141.0696 6468.4 8 + 143.0853 15390.1 20 + 145.0646 9045.7 12 + 145.1009 23319.4 31 + 147.0801 12242.1 16 + 148.088 5961 8 + 149.0957 5802 7 + 155.0852 8377.9 11 + 157.0645 17198.8 23 + 157.1012 7470.1 10 + 159.0802 47232 63 + 159.1168 4809.4 6 + 161.0959 10688.2 14 + 163.1125 1687.4 2 + 165.0698 1882.6 2 + 167.0854 7364.2 9 + 169.1009 15832.3 21 + 171.0802 7690 10 + 171.1166 16444.3 22 + 173.0957 10596.7 14 + 175.1115 2138.1 2 + 178.0775 1455.9 1 + 179.0853 12222.5 16 + 181.101 8251.9 11 + 183.0802 11246.4 15 + 183.1166 17122.2 23 + 184.0883 5728.2 7 + 185.0958 18385.5 24 + 185.1319 1582.7 2 + 186.1036 4814.6 6 + 187.1114 17594.5 23 + 189.127 15247.8 20 + 193.1009 15060 20 + 194.1086 1864.6 2 + 195.1166 19167.5 25 + 196.0875 1651.2 2 + 197.0959 42852.7 58 + 197.1324 7706.3 10 + 198.1036 20930.7 28 + 199.1114 205129.8 277 + 200.1194 8221.5 11 + 201.1275 3063 4 + 205.1007 2451.2 3 + 206.1088 2825.8 3 + 207.1166 8673.7 11 + 209.1322 16387.5 22 + 210.103 2986.2 4 + 211.1114 38892.7 52 + 211.1479 14377.6 19 + 212.1192 15274 20 + 213.1271 9547.5 12 + 214.1348 36048.4 48 + 215.1429 8528.7 11 + 220.1243 5869.4 7 + 223.1477 2725.1 3 + 224.1192 9783.7 13 + 225.127 38855.7 52 + 225.1638 6564.2 8 + 227.1427 78846.5 106 + 228.1508 3338.7 4 + 235.1478 27114.4 36 + 238.1352 16428.5 22 + 242.13 5114.2 6 + 243.1745 6528.6 8 + 251.1431 2266 3 + 253.1584 294518.8 398 + 271.1689 737886.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2243155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2243155BE0PH.txt new file mode 100644 index 00000000000..f084a99c455 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2243155BE0PH.txt @@ -0,0 +1,229 @@ +ACCESSION: MSBNK-UFZ-WANA2243155BE0PH +RECORD_TITLE: Trenbolone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Trenbolone +CH$NAME: Trenbolone:17-Hydroxyestra-4,9,11-trien-3-one +CH$NAME: (13S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H22O2 +CH$EXACT_MASS: 270.161979944 +CH$SMILES: C[C@]12C=CC3=C4CCC(=O)C=C4CCC3C1CC[C@@H]2O +CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15?,16?,17-,18-/m0/s1 +CH$LINK: CAS 10161-33-8 +CH$LINK: PUBCHEM CID:44403745 +CH$LINK: INCHIKEY MEHHPFQKXOUFFV-FOIPXRHGSA-N +CH$LINK: CHEMSPIDER 23089406 +CH$LINK: COMPTOX DTXSID0034192 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.772 min +MS$FOCUSED_ION: BASE_PEAK 271.1695 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.1693 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15803435 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0fmj-0970000000-be6e1cc9d870dba39427 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0541 C5H7+ 1 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153.0699 C12H9+ 1 153.0699 0.23 + 155.0855 C12H11+ 1 155.0855 -0.09 + 157.0648 C11H9O+ 1 157.0648 -0.24 + 157.1012 C12H13+ 1 157.1012 0.19 + 159.0804 C11H11O+ 1 159.0804 -0.25 + 159.1164 C12H15+ 1 159.1168 -2.61 + 161.0961 C11H13O+ 1 161.0961 0.02 + 165.0699 C13H9+ 1 165.0699 0.31 + 167.0855 C13H11+ 1 167.0855 -0.06 + 169.1012 C13H13+ 1 169.1012 0.4 + 171.0804 C12H11O+ 1 171.0804 0.01 + 171.1168 C13H15+ 1 171.1168 -0.4 + 173.0961 C12H13O+ 1 173.0961 -0.15 + 175.0754 C11H11O2+ 1 175.0754 0.17 + 178.0776 C14H10+ 1 178.0777 -0.61 + 179.0854 C14H11+ 1 179.0855 -0.76 + 180.0934 C14H12+ 1 180.0934 0.18 + 181.1011 C14H13+ 1 181.1012 -0.32 + 183.0804 C13H11O+ 1 183.0804 -0.16 + 183.1168 C14H15+ 1 183.1168 -0.29 + 184.0882 C13H12O+ 1 184.0883 -0.4 + 185.0962 C13H13O+ 1 185.0961 0.44 + 185.1328 C14H17+ 1 185.1325 1.79 + 186.1039 C13H14O+ 1 186.1039 -0.29 + 187.1117 C13H15O+ 1 187.1117 -0.03 + 189.1275 C13H17O+ 1 189.1274 0.48 + 192.0933 C15H12+ 1 192.0934 -0.51 + 193.1012 C15H13+ 1 193.1012 -0.1 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-3.39 + 235.1482 C18H19+ 1 235.1481 0.22 + 238.1352 C17H18O+ 1 238.1352 0.09 + 242.1299 C16H18O2+ 1 242.1301 -0.91 + 243.1741 C17H23O+ 1 243.1743 -1.12 + 253.1586 C18H21O+ 1 253.1587 -0.23 + 271.1692 C18H23O2+ 1 271.1693 -0.06 +PK$NUM_PEAK: 92 +PK$PEAK: m/z int. rel.int. + 67.0541 4408.7 26 + 79.0542 6859.1 41 + 81.0699 9874.8 59 + 83.0491 33196.3 200 + 85.0648 1902.9 11 + 91.0542 7455.4 45 + 93.0698 10549.3 63 + 95.0855 6152 37 + 97.0649 2045.6 12 + 105.0699 14800.4 89 + 107.0491 29091.2 175 + 107.0855 14074.7 85 + 109.0648 5755 34 + 109.1013 3166.1 19 + 117.0699 7459.3 45 + 119.0854 6465.5 39 + 121.0648 10955.5 66 + 129.0698 8400.9 50 + 131.0489 2293.6 13 + 131.0855 14988.9 90 + 133.0648 33112.3 200 + 133.1011 8314.6 50 + 135.0805 11516 69 + 141.0697 9808 59 + 143.0855 19080.1 115 + 145.0647 9586.8 57 + 145.1011 26482.9 160 + 147.0804 11953.4 72 + 148.0881 7746.2 46 + 149.096 3580.8 21 + 153.0699 1509.2 9 + 155.0855 13730.4 83 + 157.0648 20095.1 121 + 157.1012 9982.9 60 + 159.0804 44739.4 270 + 159.1164 5348.6 32 + 161.0961 8233.4 49 + 165.0699 3377 20 + 167.0855 10398.9 62 + 169.1012 17557.4 106 + 171.0804 11207.4 67 + 171.1168 13846.8 83 + 173.0961 9699.9 58 + 175.0754 1190.2 7 + 178.0776 2523.5 15 + 179.0854 16556.4 100 + 180.0934 3723.8 22 + 181.1011 13564.5 82 + 183.0804 8832.9 53 + 183.1168 18686.7 112 + 184.0882 8282.7 50 + 185.0962 17966.3 108 + 185.1328 2707.5 16 + 186.1039 8887.8 53 + 187.1117 13485.9 81 + 189.1275 4893.1 29 + 192.0933 2060.9 12 + 193.1012 13409.3 81 + 194.1091 1573 9 + 195.1168 15919.1 96 + 196.0883 3506.3 21 + 197.0962 28949.4 175 + 197.1324 6555.8 39 + 198.1039 25652.8 155 + 199.1117 153240.6 926 + 200.1196 18794.2 113 + 201.1282 1744.1 10 + 205.1013 3394.2 20 + 206.1089 2936.3 17 + 207.1168 10320.8 62 + 209.1324 11165.6 67 + 210.1043 3109.8 18 + 211.1117 27528.2 166 + 211.1481 10608 64 + 212.1196 14444.2 87 + 213.1272 9686.8 58 + 214.1351 46283.4 279 + 215.1431 5161.5 31 + 220.1246 8125.2 49 + 223.1481 3739.5 22 + 224.1195 11863.4 71 + 225.1273 31477.8 190 + 225.1638 3473.3 20 + 227.143 61831.2 373 + 228.151 4834.3 29 + 233.1317 1882.8 11 + 235.1482 19904 120 + 238.1352 23867.3 144 + 242.1299 3345.4 20 + 243.1741 1328.4 8 + 253.1586 148822.4 899 + 271.1692 165245.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2243213166PH.txt b/UFZ/MSBNK-UFZ-WANA2243213166PH.txt new file mode 100644 index 00000000000..e1652b7d2ae --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2243213166PH.txt @@ -0,0 +1,289 @@ +ACCESSION: MSBNK-UFZ-WANA2243213166PH +RECORD_TITLE: Trenbolone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Trenbolone +CH$NAME: Trenbolone:17-Hydroxyestra-4,9,11-trien-3-one +CH$NAME: (13S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H22O2 +CH$EXACT_MASS: 270.161979944 +CH$SMILES: C[C@]12C=CC3=C4CCC(=O)C=C4CCC3C1CC[C@@H]2O +CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15?,16?,17-,18-/m0/s1 +CH$LINK: CAS 10161-33-8 +CH$LINK: PUBCHEM CID:44403745 +CH$LINK: INCHIKEY MEHHPFQKXOUFFV-FOIPXRHGSA-N +CH$LINK: CHEMSPIDER 23089406 +CH$LINK: COMPTOX DTXSID0034192 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.670 min +MS$FOCUSED_ION: BASE_PEAK 271.1693 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.1693 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15699972 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0k9t-1930000000-726ccb34e80b28e45651 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0333 C3H5O+ 1 57.0335 -3.46 + 67.054 C5H7+ 1 67.0542 -3.38 + 69.0697 C5H9+ 1 69.0699 -1.85 + 71.0489 C4H7O+ 1 71.0491 -3.2 + 77.0383 C6H5+ 1 77.0386 -3.09 + 79.0541 C6H7+ 1 79.0542 -1.61 + 81.0698 C6H9+ 1 81.0699 -1.44 + 83.049 C5H7O+ 1 83.0491 -1.47 + 91.0541 C7H7+ 1 91.0542 -1.24 + 93.0698 C7H9+ 1 93.0699 -1.23 + 95.049 C6H7O+ 1 95.0491 -1.05 + 95.0854 C7H11+ 1 95.0855 -1.54 + 97.0648 C6H9O+ 1 97.0648 -0.42 + 103.054 C8H7+ 1 103.0542 -1.78 + 105.0698 C8H9+ 1 105.0699 -1.02 + 107.049 C7H7O+ 1 107.0491 -1.07 + 107.0854 C8H11+ 1 107.0855 -1.37 + 109.0647 C7H9O+ 1 109.0648 -1.13 + 109.1011 C8H13+ 1 109.1012 -0.37 + 115.0545 C9H7+ 1 115.0542 2.38 + 117.0698 C9H9+ 1 117.0699 -0.85 + 119.0855 C9H11+ 1 119.0855 -0.46 + 121.0647 C8H9O+ 1 121.0648 -0.82 + 121.101 C9H13+ 1 121.1012 -1.33 + 123.0803 C8H11O+ 1 123.0804 -1 + 128.062 C10H8+ 1 128.0621 -0.44 + 129.0697 C10H9+ 1 129.0699 -1.27 + 130.0775 C10H10+ 1 130.0777 -1.26 + 131.049 C9H7O+ 1 131.0491 -0.71 + 131.0854 C10H11+ 1 131.0855 -1.01 + 133.0647 C9H9O+ 1 133.0648 -0.81 + 133.101 C10H13+ 1 133.1012 -1.56 + 135.0804 C9H11O+ 1 135.0804 -0.67 + 141.0697 C11H9+ 1 141.0699 -1.07 + 142.0775 C11H10+ 1 142.0777 -1.72 + 143.0854 C11H11+ 1 143.0855 -1.07 + 144.0568 C10H8O+ 1 144.057 -1.12 + 145.0647 C10H9O+ 1 145.0648 -0.9 + 145.101 C11H13+ 1 145.1012 -0.96 + 146.072 C10H10O+ 1 146.0726 -4.55 + 147.0803 C10H11O+ 1 147.0804 -1.2 + 148.0881 C10H12O+ 1 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Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Trenbolone +CH$NAME: Trenbolone:17-Hydroxyestra-4,9,11-trien-3-one +CH$NAME: (13S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H22O2 +CH$EXACT_MASS: 270.161979944 +CH$SMILES: C[C@]12C=CC3=C4CCC(=O)C=C4CCC3C1CC[C@@H]2O +CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15?,16?,17-,18-/m0/s1 +CH$LINK: CAS 10161-33-8 +CH$LINK: PUBCHEM CID:44403745 +CH$LINK: INCHIKEY MEHHPFQKXOUFFV-FOIPXRHGSA-N +CH$LINK: CHEMSPIDER 23089406 +CH$LINK: COMPTOX DTXSID0034192 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.670 min +MS$FOCUSED_ION: BASE_PEAK 271.1693 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.1693 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15699972 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4j-1910000000-cc18bf1b486b9f5a272a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -3.84 + 69.0696 C5H9+ 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1128681.6 999 + 200.1192 273522.5 242 + 205.1009 79146.4 70 + 206.1083 31205.5 27 + 207.1164 115310.4 102 + 209.0958 72602.5 64 + 209.1324 76485.3 67 + 210.1034 60538.8 53 + 211.1115 116031.3 102 + 211.148 48096.9 42 + 212.1192 136331.2 120 + 213.127 115780.4 102 + 214.1347 312807.6 276 + 215.1427 31317.1 27 + 219.1167 33544.4 29 + 220.1244 67648.1 59 + 223.1115 63007.6 55 + 223.1484 19131 16 + 224.1189 67162.1 59 + 225.1267 130918.1 115 + 227.1426 209774.8 185 + 235.1476 77187.5 68 + 237.1268 77031.8 68 + 238.1351 159571.2 141 + 253.1582 217268.5 192 + 271.1687 70905 62 +// diff --git a/UFZ/MSBNK-UFZ-WANA224325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA224325AF82PH.txt new file mode 100644 index 00000000000..0a153b7e0cc --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA224325AF82PH.txt @@ -0,0 +1,261 @@ +ACCESSION: MSBNK-UFZ-WANA224325AF82PH +RECORD_TITLE: Trenbolone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Trenbolone +CH$NAME: Trenbolone:17-Hydroxyestra-4,9,11-trien-3-one +CH$NAME: (13S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H22O2 +CH$EXACT_MASS: 270.161979944 +CH$SMILES: C[C@]12C=CC3=C4CCC(=O)C=C4CCC3C1CC[C@@H]2O +CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h8-10,15-17,20H,2-7H2,1H3/t15?,16?,17-,18-/m0/s1 +CH$LINK: CAS 10161-33-8 +CH$LINK: PUBCHEM CID:44403745 +CH$LINK: INCHIKEY MEHHPFQKXOUFFV-FOIPXRHGSA-N +CH$LINK: CHEMSPIDER 23089406 +CH$LINK: COMPTOX DTXSID0034192 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: 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140 + 219.1161 40112.9 38 + 220.1241 41202.6 39 + 223.1116 72804.4 70 + 225.1271 58378.7 56 + 227.1429 72387.1 70 + 235.1474 23119.3 22 + 237.1272 82331.4 79 + 238.1349 76650.8 74 + 253.1587 57423.6 55 +// diff --git a/UFZ/MSBNK-UFZ-WANA224501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA224501AD6CPH.txt new file mode 100644 index 00000000000..007ee1082af --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA224501AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA224501AD6CPH +RECORD_TITLE: Albendazole; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Albendazole +CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H15N3O2S +CH$EXACT_MASS: 265.08849772 +CH$SMILES: CCCSC1=CC2=C(NC(NC(=O)OC)=N2)C=C1 +CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +CH$LINK: CAS 54029-12-8 +CH$LINK: CHEBI 16664 +CH$LINK: KEGG C01779 +CH$LINK: PUBCHEM CID:2082 +CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1998 +CH$LINK: COMPTOX DTXSID0022563 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.158 min +MS$FOCUSED_ION: BASE_PEAK 266.0967 +MS$FOCUSED_ION: PRECURSOR_M/Z 266.0958 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36895144 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0090000000-3c6863e95f2a34ffcb02 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 234.0703 C11H12N3OS+ 1 234.0696 3.04 + 266.0957 C12H16N3O2S+ 1 266.0958 -0.38 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 234.0703 32295.7 2 + 266.0957 11503216 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA224503B085PH.txt b/UFZ/MSBNK-UFZ-WANA224503B085PH.txt new file mode 100644 index 00000000000..7f92c9a7211 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA224503B085PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA224503B085PH +RECORD_TITLE: Albendazole; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Albendazole +CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H15N3O2S +CH$EXACT_MASS: 265.08849772 +CH$SMILES: CCCSC1=CC2=C(NC(NC(=O)OC)=N2)C=C1 +CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +CH$LINK: CAS 54029-12-8 +CH$LINK: CHEBI 16664 +CH$LINK: KEGG C01779 +CH$LINK: PUBCHEM CID:2082 +CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1998 +CH$LINK: COMPTOX DTXSID0022563 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.158 min +MS$FOCUSED_ION: BASE_PEAK 266.0967 +MS$FOCUSED_ION: PRECURSOR_M/Z 266.0958 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36895144 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0090000000-7c4d2d992cf3f6968fc5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 234.0697 C11H12N3OS+ 1 234.0696 0.63 + 266.0958 C12H16N3O2S+ 1 266.0958 0.19 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 234.0697 877534.6 52 + 266.0958 16831162 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA224505070APH.txt b/UFZ/MSBNK-UFZ-WANA224505070APH.txt new file mode 100644 index 00000000000..3a0a01e2f66 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA224505070APH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA224505070APH +RECORD_TITLE: Albendazole; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Albendazole +CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H15N3O2S +CH$EXACT_MASS: 265.08849772 +CH$SMILES: CCCSC1=CC2=C(NC(NC(=O)OC)=N2)C=C1 +CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +CH$LINK: CAS 54029-12-8 +CH$LINK: CHEBI 16664 +CH$LINK: KEGG C01779 +CH$LINK: PUBCHEM CID:2082 +CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1998 +CH$LINK: COMPTOX DTXSID0022563 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.158 min +MS$FOCUSED_ION: BASE_PEAK 266.0967 +MS$FOCUSED_ION: PRECURSOR_M/Z 266.0958 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36895144 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0159-0090000000-712d3455809d25b11075 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 234.0697 C11H12N3OS+ 1 234.0696 0.57 + 266.0959 C12H16N3O2S+ 1 266.0958 0.31 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 234.0697 6289280 592 + 266.0959 10613154 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA224511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA224511C9CFPH.txt new file mode 100644 index 00000000000..706e408b3e2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA224511C9CFPH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA224511C9CFPH +RECORD_TITLE: Albendazole; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Albendazole +CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H15N3O2S +CH$EXACT_MASS: 265.08849772 +CH$SMILES: CCCSC1=CC2=C(NC(NC(=O)OC)=N2)C=C1 +CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +CH$LINK: CAS 54029-12-8 +CH$LINK: CHEBI 16664 +CH$LINK: KEGG C01779 +CH$LINK: PUBCHEM CID:2082 +CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1998 +CH$LINK: COMPTOX DTXSID0022563 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.214 min +MS$FOCUSED_ION: BASE_PEAK 266.0967 +MS$FOCUSED_ION: PRECURSOR_M/Z 266.0958 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 52023972 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0090000000-77099ea68137c56f10d8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 191.0148 C8H5N3OS+ 1 191.0148 -0.11 + 192.0227 C8H6N3OS+ 1 192.0226 0.54 + 223.042 C9H9N3O2S+ 1 223.041 4.37 + 234.0697 C11H12N3OS+ 1 234.0696 0.75 + 266.096 C12H16N3O2S+ 1 266.0958 0.74 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 191.0148 108062.2 6 + 192.0227 156117 8 + 223.042 35908.6 2 + 234.0697 17455404 999 + 266.096 4548649 260 +// diff --git a/UFZ/MSBNK-UFZ-WANA224513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA224513D9F1PH.txt new file mode 100644 index 00000000000..5971e87fa62 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA224513D9F1PH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA224513D9F1PH +RECORD_TITLE: Albendazole; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Albendazole +CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H15N3O2S +CH$EXACT_MASS: 265.08849772 +CH$SMILES: CCCSC1=CC2=C(NC(NC(=O)OC)=N2)C=C1 +CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +CH$LINK: CAS 54029-12-8 +CH$LINK: CHEBI 16664 +CH$LINK: KEGG C01779 +CH$LINK: PUBCHEM CID:2082 +CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1998 +CH$LINK: COMPTOX DTXSID0022563 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.214 min +MS$FOCUSED_ION: BASE_PEAK 266.0967 +MS$FOCUSED_ION: PRECURSOR_M/Z 266.0958 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 52023972 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0190000000-7f2f2eadc61de1751172 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 159.0428 C8H5N3O+ 1 159.0427 0.86 + 179.051 C8H9N3S+ 1 179.0512 -0.88 + 191.0149 C8H5N3OS+ 1 191.0148 0.69 + 192.0227 C8H6N3OS+ 1 192.0226 0.62 + 206.0748 C10H12N3S+ 1 206.0746 0.76 + 223.0411 C9H9N3O2S+ 1 223.041 0.61 + 234.0697 C11H12N3OS+ 1 234.0696 0.42 + 266.0959 C12H16N3O2S+ 1 266.0958 0.4 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 159.0428 81743.8 7 + 179.051 17338.4 1 + 191.0149 609009.3 56 + 192.0227 745887.1 69 + 206.0748 12530.5 1 + 223.0411 75582.5 7 + 234.0697 10717659 999 + 266.0959 482081.7 44 +// diff --git a/UFZ/MSBNK-UFZ-WANA2245155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2245155BE0PH.txt new file mode 100644 index 00000000000..d02f12d4dc8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2245155BE0PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA2245155BE0PH +RECORD_TITLE: Albendazole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Albendazole +CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H15N3O2S +CH$EXACT_MASS: 265.08849772 +CH$SMILES: CCCSC1=CC2=C(NC(NC(=O)OC)=N2)C=C1 +CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +CH$LINK: CAS 54029-12-8 +CH$LINK: CHEBI 16664 +CH$LINK: KEGG C01779 +CH$LINK: PUBCHEM CID:2082 +CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1998 +CH$LINK: COMPTOX DTXSID0022563 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.214 min +MS$FOCUSED_ION: BASE_PEAK 266.0967 +MS$FOCUSED_ION: PRECURSOR_M/Z 266.0958 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 52023972 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001l-0590000000-7bd261c34d682ef0c0ef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 159.0429 C8H5N3O+ 1 159.0427 1.15 + 160.0507 C8H6N3O+ 1 160.0505 0.85 + 179.0514 C8H9N3S+ 1 179.0512 1.42 + 191.0151 C8H5N3OS+ 1 191.0148 1.41 + 192.0228 C8H6N3OS+ 1 192.0226 0.78 + 206.0745 C10H12N3S+ 1 206.0746 -0.79 + 223.0414 C9H9N3O2S+ 1 223.041 1.77 + 234.0697 C11H12N3OS+ 1 234.0696 0.75 + 266.0956 C12H16N3O2S+ 1 266.0958 -0.52 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 159.0429 348997.1 53 + 160.0507 21903.6 3 + 179.0514 26822.5 4 + 191.0151 1903506.1 293 + 192.0228 1642704.2 252 + 206.0745 14029.2 2 + 223.0414 50250.8 7 + 234.0697 6488335.5 999 + 266.0956 44890.5 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA2245213166PH.txt b/UFZ/MSBNK-UFZ-WANA2245213166PH.txt new file mode 100644 index 00000000000..49e5b4a14bd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2245213166PH.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-UFZ-WANA2245213166PH +RECORD_TITLE: Albendazole; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Albendazole +CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H15N3O2S +CH$EXACT_MASS: 265.08849772 +CH$SMILES: CCCSC1=CC2=C(NC(NC(=O)OC)=N2)C=C1 +CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +CH$LINK: CAS 54029-12-8 +CH$LINK: CHEBI 16664 +CH$LINK: KEGG C01779 +CH$LINK: PUBCHEM CID:2082 +CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1998 +CH$LINK: COMPTOX DTXSID0022563 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.215 min +MS$FOCUSED_ION: BASE_PEAK 266.0966 +MS$FOCUSED_ION: PRECURSOR_M/Z 266.0958 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 47753372 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000x-0940000000-2a92158d8a618ba60759 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 159.0428 C8H5N3O+ 1 159.0427 0.3 + 160.0504 C8H6N3O+ 1 160.0505 -0.66 + 163.02 C7H5N3S+ 1 163.0199 0.8 + 164.0278 C7H6N3S+ 1 164.0277 0.34 + 165.0359 C7H7N3S+ 1 165.0355 2.01 + 179.0514 C8H9N3S+ 1 179.0512 1.45 + 186.0663 C10H8N3O+ 1 186.0662 0.82 + 190.0072 C8H4N3OS+ 1 190.007 1.21 + 191.0149 C8H5N3OS+ 1 191.0148 0.57 + 192.0226 C8H6N3OS+ 1 192.0226 -0.14 + 204.0223 C9H6N3OS+ 1 204.0226 -1.48 + 205.0308 C9H7N3OS+ 2 205.0304 1.89 + 223.0408 C9H9N3O2S+ 1 223.041 -1.12 + 234.0696 C11H12N3OS+ 1 234.0696 0.01 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 159.0428 2157464.2 252 + 160.0504 87387.2 10 + 163.02 83976.4 9 + 164.0278 177602.8 20 + 165.0359 47104.8 5 + 179.0514 104569.1 12 + 186.0663 28181.3 3 + 190.0072 76474.4 8 + 191.0149 8552541 999 + 192.0226 5184810.5 605 + 204.0223 23967.6 2 + 205.0308 80244.7 9 + 223.0408 62773.4 7 + 234.0696 7279154 850 +// diff --git a/UFZ/MSBNK-UFZ-WANA2245237762PH.txt b/UFZ/MSBNK-UFZ-WANA2245237762PH.txt new file mode 100644 index 00000000000..ef6ccbb6753 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2245237762PH.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-UFZ-WANA2245237762PH +RECORD_TITLE: Albendazole; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Albendazole +CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H15N3O2S +CH$EXACT_MASS: 265.08849772 +CH$SMILES: CCCSC1=CC2=C(NC(NC(=O)OC)=N2)C=C1 +CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +CH$LINK: CAS 54029-12-8 +CH$LINK: CHEBI 16664 +CH$LINK: KEGG C01779 +CH$LINK: PUBCHEM CID:2082 +CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1998 +CH$LINK: COMPTOX DTXSID0022563 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.215 min +MS$FOCUSED_ION: BASE_PEAK 266.0966 +MS$FOCUSED_ION: PRECURSOR_M/Z 266.0958 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 47753372 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0910000000-c142f3101ffb2e56e68c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 119.0478 C6H5N3+ 1 119.0478 0.06 + 122.0063 C6H4NS+ 1 122.0059 3.44 + 131.0479 C7H5N3+ 1 131.0478 0.57 + 133.0638 C7H7N3+ 1 133.0634 2.52 + 136.0089 C6H4N2S+ 1 136.009 -0.36 + 146.0714 C8H8N3+ 1 146.0713 0.78 + 147.0429 C7H5N3O+ 1 147.0427 1.35 + 150.0244 C7H6N2S+ 1 150.0246 -1.21 + 158.035 C8H4N3O+ 1 158.0349 0.98 + 159.0429 C8H5N3O+ 1 159.0427 1.06 + 160.0506 C8H6N3O+ 1 160.0505 0.58 + 163.02 C7H5N3S+ 1 163.0199 0.71 + 164.0278 C7H6N3S+ 1 164.0277 0.71 + 165.0359 C7H7N3S+ 1 165.0355 2.01 + 177.0354 C8H7N3S+ 1 177.0355 -0.52 + 179.0513 C8H9N3S+ 1 179.0512 0.68 + 190.0075 C8H4N3OS+ 2 190.007 2.98 + 191.015 C8H5N3OS+ 1 191.0148 1.13 + 192.0226 C8H6N3OS+ 1 192.0226 0.18 + 204.0231 C9H6N3OS+ 2 204.0226 2.19 + 205.0305 C9H7N3OS+ 1 205.0304 0.47 + 223.0411 C9H9N3O2S+ 1 223.041 0.32 + 234.0697 C11H12N3OS+ 1 234.0696 0.66 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 119.0478 16280 2 + 122.0063 9609 1 + 131.0479 27206.1 4 + 133.0638 11250.9 1 + 136.0089 37555 5 + 146.0714 9639.6 1 + 147.0429 32615.8 5 + 150.0244 17963.3 2 + 158.035 21630.9 3 + 159.0429 2319857.5 368 + 160.0506 68621 10 + 163.02 281331.8 44 + 164.0278 205298.5 32 + 165.0359 41752 6 + 177.0354 8554.3 1 + 179.0513 54773.2 8 + 190.0075 42457.7 6 + 191.015 6283224.5 999 + 192.0226 2582507.2 410 + 204.0231 35350.5 5 + 205.0305 42497.4 6 + 223.0411 17882 2 + 234.0697 1514518.4 240 +// diff --git a/UFZ/MSBNK-UFZ-WANA224525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA224525AF82PH.txt new file mode 100644 index 00000000000..88dc2f71df7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA224525AF82PH.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-UFZ-WANA224525AF82PH +RECORD_TITLE: Albendazole; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Albendazole +CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H15N3O2S +CH$EXACT_MASS: 265.08849772 +CH$SMILES: CCCSC1=CC2=C(NC(NC(=O)OC)=N2)C=C1 +CH$IUPAC: InChI=1S/C12H15N3O2S/c1-3-6-18-8-4-5-9-10(7-8)14-11(13-9)15-12(16)17-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16) +CH$LINK: CAS 54029-12-8 +CH$LINK: CHEBI 16664 +CH$LINK: KEGG C01779 +CH$LINK: PUBCHEM CID:2082 +CH$LINK: INCHIKEY HXHWSAZORRCQMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1998 +CH$LINK: COMPTOX DTXSID0022563 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.215 min +MS$FOCUSED_ION: BASE_PEAK 266.0966 +MS$FOCUSED_ION: PRECURSOR_M/Z 266.0958 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 47753372 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-3d8b5e23852e93402af8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 119.0479 C6H5N3+ 1 119.0478 0.64 + 122.0058 C6H4NS+ 1 122.0059 -0.93 + 131.0479 C7H5N3+ 1 131.0478 0.45 + 133.0637 C7H7N3+ 1 133.0634 1.6 + 136.009 C6H4N2S+ 1 136.009 0.53 + 146.0712 C8H8N3+ 1 146.0713 -0.48 + 147.0428 C7H5N3O+ 1 147.0427 0.73 + 150.025 C7H6N2S+ 1 150.0246 2.76 + 158.0354 C8H4N3O+ 1 158.0349 3.2 + 159.0429 C8H5N3O+ 1 159.0427 0.87 + 160.0505 C8H6N3O+ 1 160.0505 -0.37 + 163.02 C7H5N3S+ 1 163.0199 0.62 + 164.0278 C7H6N3S+ 1 164.0277 0.62 + 165.0355 C7H7N3S+ 1 165.0355 0.06 + 177.0361 C8H7N3S+ 2 177.0355 3.02 + 179.0516 C8H9N3S+ 1 179.0512 2.47 + 186.0665 C10H8N3O+ 1 186.0662 1.88 + 190.0072 C8H4N3OS+ 1 190.007 1.13 + 191.015 C8H5N3OS+ 1 191.0148 0.89 + 192.0226 C8H6N3OS+ 1 192.0226 0.1 + 204.0228 C9H6N3OS+ 1 204.0226 0.69 + 205.0308 C9H7N3OS+ 2 205.0304 1.74 + 234.0696 C11H12N3OS+ 1 234.0696 0.14 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 119.0479 65090.2 15 + 122.0058 30083.8 7 + 131.0479 75711.1 17 + 133.0637 18133.7 4 + 136.009 114276 27 + 146.0712 11958.5 2 + 147.0428 67455.8 16 + 150.025 17653.8 4 + 158.0354 18182.7 4 + 159.0429 2179313.2 517 + 160.0505 57407.7 13 + 163.02 503118 119 + 164.0278 203649.9 48 + 165.0355 31404 7 + 177.0361 7113 1 + 179.0516 29117.1 6 + 186.0665 6990.3 1 + 190.0072 33643.9 7 + 191.015 4208241 999 + 192.0226 1059455.5 251 + 204.0228 34743.2 8 + 205.0308 10840.3 2 + 234.0696 256256.5 60 +// diff --git a/UFZ/MSBNK-UFZ-WANA224811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA224811C9CFPH.txt new file mode 100644 index 00000000000..58725569eda --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA224811C9CFPH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA224811C9CFPH +RECORD_TITLE: Tetraglyme; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tetraglyme +CH$NAME: 1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H22O5 +CH$EXACT_MASS: 222.146723804 +CH$SMILES: COCCOCCOCCOCCOC +CH$IUPAC: InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3 +CH$LINK: CAS 143-24-8 +CH$LINK: CHEBI 46785 +CH$LINK: PUBCHEM CID:8925 +CH$LINK: INCHIKEY ZUHZGEOKBKGPSW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13835433 +CH$LINK: COMPTOX DTXSID7044396 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.934 min +MS$FOCUSED_ION: BASE_PEAK 223.1549 +MS$FOCUSED_ION: PRECURSOR_M/Z 223.154 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14401129 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0pb9-9600000000-4502c1c7b8d2b8e4591c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0492 C3H7O+ 1 59.0491 0.76 + 103.0758 C5H11O2+ 1 103.0754 4.43 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 59.0492 71479.8 999 + 103.0758 50671.6 708 +// diff --git a/UFZ/MSBNK-UFZ-WANA224813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA224813D9F1PH.txt new file mode 100644 index 00000000000..caf49a3a1df --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA224813D9F1PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA224813D9F1PH +RECORD_TITLE: Tetraglyme; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tetraglyme +CH$NAME: 1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H22O5 +CH$EXACT_MASS: 222.146723804 +CH$SMILES: COCCOCCOCCOCCOC +CH$IUPAC: InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3 +CH$LINK: CAS 143-24-8 +CH$LINK: CHEBI 46785 +CH$LINK: PUBCHEM CID:8925 +CH$LINK: INCHIKEY ZUHZGEOKBKGPSW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13835433 +CH$LINK: COMPTOX DTXSID7044396 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.934 min +MS$FOCUSED_ION: BASE_PEAK 223.1549 +MS$FOCUSED_ION: PRECURSOR_M/Z 223.154 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14401129 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-9300000000-658359115bb786cb3de1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0492 C3H7O+ 1 59.0491 0.89 + 103.0758 C5H11O2+ 1 103.0754 4.58 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 59.0492 125756.8 999 + 103.0758 50009.7 397 +// diff --git a/UFZ/MSBNK-UFZ-WANA2248155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2248155BE0PH.txt new file mode 100644 index 00000000000..931c043c886 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2248155BE0PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA2248155BE0PH +RECORD_TITLE: Tetraglyme; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tetraglyme +CH$NAME: 1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H22O5 +CH$EXACT_MASS: 222.146723804 +CH$SMILES: COCCOCCOCCOCCOC +CH$IUPAC: InChI=1S/C10H22O5/c1-11-3-5-13-7-9-15-10-8-14-6-4-12-2/h3-10H2,1-2H3 +CH$LINK: CAS 143-24-8 +CH$LINK: CHEBI 46785 +CH$LINK: PUBCHEM CID:8925 +CH$LINK: INCHIKEY ZUHZGEOKBKGPSW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13835433 +CH$LINK: COMPTOX DTXSID7044396 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.934 min +MS$FOCUSED_ION: BASE_PEAK 223.1549 +MS$FOCUSED_ION: PRECURSOR_M/Z 223.154 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14401129 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-9200000000-be10d60dc78b4cdd3d29 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0492 C3H7O+ 1 59.0491 0.37 + 103.0758 C5H11O2+ 1 103.0754 4.13 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 59.0492 148754.4 999 + 103.0758 35107.4 235 +// diff --git a/UFZ/MSBNK-UFZ-WANA225011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA225011C9CFPH.txt new file mode 100644 index 00000000000..c344e4cfc22 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA225011C9CFPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA225011C9CFPH +RECORD_TITLE: Triamcinolone acetonide; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Triamcinolone acetonide +CH$NAME: (1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H31FO6 +CH$EXACT_MASS: 434.210466932 +CH$SMILES: [H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1 +CH$LINK: CAS 67-78-7 +CH$LINK: CHEBI 71418 +CH$LINK: KEGG D00983 +CH$LINK: PUBCHEM CID:6436 +CH$LINK: INCHIKEY YNDXUCZADRHECN-JNQJZLCISA-N +CH$LINK: CHEMSPIDER 6196 +CH$LINK: COMPTOX DTXSID6021371 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.685 min +MS$FOCUSED_ION: BASE_PEAK 271.1694 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.2177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4232385 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00ba-0790000000-d5974867b0f741cf8db4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0648 C8H9O+ 1 121.0648 0.37 + 147.081 C10H11O+ 2 147.0804 3.86 + 225.1265 C16H17O+ 1 225.1274 -4.14 + 263.1427 C19H19O+ 1 263.143 -1.43 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 121.0648 1350.7 523 + 147.081 1713.4 663 + 225.1265 2580 999 + 263.1427 1253.5 485 +// diff --git a/UFZ/MSBNK-UFZ-WANA225013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA225013D9F1PH.txt new file mode 100644 index 00000000000..959ae4b7a24 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA225013D9F1PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA225013D9F1PH +RECORD_TITLE: Triamcinolone acetonide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Triamcinolone acetonide +CH$NAME: (1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H31FO6 +CH$EXACT_MASS: 434.210466932 +CH$SMILES: [H][C@@]12C[C@H]3OC(C)(C)O[C@@]3(C(=O)CO)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C +CH$IUPAC: InChI=1S/C24H31FO6/c1-20(2)30-19-10-16-15-6-5-13-9-14(27)7-8-21(13,3)23(15,25)17(28)11-22(16,4)24(19,31-20)18(29)12-26/h7-9,15-17,19,26,28H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,21-,22-,23-,24+/m0/s1 +CH$LINK: CAS 67-78-7 +CH$LINK: CHEBI 71418 +CH$LINK: KEGG D00983 +CH$LINK: PUBCHEM CID:6436 +CH$LINK: INCHIKEY YNDXUCZADRHECN-JNQJZLCISA-N +CH$LINK: CHEMSPIDER 6196 +CH$LINK: COMPTOX DTXSID6021371 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.685 min +MS$FOCUSED_ION: BASE_PEAK 271.1694 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.2177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4232385 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01xt-0950000000-184024bd4f3d9617e43f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0647 C8H9O+ 1 121.0648 -1.01 + 147.0808 C10H11O+ 1 147.0804 2.1 + 225.1271 C16H17O+ 1 225.1274 -1.22 + 263.1437 C19H19O+ 2 263.143 2.51 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 121.0647 1698.8 802 + 147.0808 2115.1 999 + 225.1271 1290 609 + 263.1437 1223.6 577 +// diff --git a/UFZ/MSBNK-UFZ-WANA226001AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA226001AD6CPM.txt new file mode 100644 index 00000000000..31c56f90289 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA226001AD6CPM.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA226001AD6CPM +RECORD_TITLE: Denatonium; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Denatonium +CH$NAME: benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H29N2O +CH$EXACT_MASS: 325.227439968091 +CH$SMILES: CC[N+](CC)(CC(=O)NC1=C(C)C=CC=C1C)CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 +CH$LINK: CAS 47324-98-1 +CH$LINK: CHEBI 95255 +CH$LINK: PUBCHEM CID:15488 +CH$LINK: INCHIKEY ZFQMTVNLDNXRNQ-UHFFFAOYSA-O +CH$LINK: CHEMSPIDER 14735 +CH$LINK: COMPTOX DTXSID9043770 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.633 min +MS$FOCUSED_ION: BASE_PEAK 325.2286 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.2274 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33177502 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0009000000-e9c87eb93f7d94ee2b60 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0965 C5H12N+ 1 86.0964 0.89 + 91.0542 C7H7+ 1 91.0542 -0.58 + 233.1659 C14H21N2O+ 1 233.1648 4.58 + 325.2274 C21H29N2O+ 1 325.2274 -0.06 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 86.0965 26674.4 7 + 91.0542 28332.7 7 + 233.1659 11972.8 3 + 325.2274 3786891.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA226003B085PM.txt b/UFZ/MSBNK-UFZ-WANA226003B085PM.txt new file mode 100644 index 00000000000..b318ad1c932 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA226003B085PM.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA226003B085PM +RECORD_TITLE: Denatonium; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Denatonium +CH$NAME: benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H29N2O +CH$EXACT_MASS: 325.227439968091 +CH$SMILES: CC[N+](CC)(CC(=O)NC1=C(C)C=CC=C1C)CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 +CH$LINK: CAS 47324-98-1 +CH$LINK: CHEBI 95255 +CH$LINK: PUBCHEM CID:15488 +CH$LINK: INCHIKEY ZFQMTVNLDNXRNQ-UHFFFAOYSA-O +CH$LINK: CHEMSPIDER 14735 +CH$LINK: COMPTOX DTXSID9043770 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.633 min +MS$FOCUSED_ION: BASE_PEAK 325.2286 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.2274 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33177502 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-2019000000-8f3c925dfafb796f1c7c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0964 C5H12N+ 1 86.0964 -0.08 + 91.0542 C7H7+ 1 91.0542 0.09 + 233.1646 C14H21N2O+ 1 233.1648 -1.11 + 325.2275 C21H29N2O+ 1 325.2274 0.13 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 86.0964 442264.2 214 + 91.0542 95076.8 46 + 233.1646 300962.4 145 + 325.2275 2061888.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA226005070APM.txt b/UFZ/MSBNK-UFZ-WANA226005070APM.txt new file mode 100644 index 00000000000..5627adfa4fb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA226005070APM.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA226005070APM +RECORD_TITLE: Denatonium; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Denatonium +CH$NAME: benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H29N2O +CH$EXACT_MASS: 325.227439968091 +CH$SMILES: CC[N+](CC)(CC(=O)NC1=C(C)C=CC=C1C)CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 +CH$LINK: CAS 47324-98-1 +CH$LINK: CHEBI 95255 +CH$LINK: PUBCHEM CID:15488 +CH$LINK: INCHIKEY ZFQMTVNLDNXRNQ-UHFFFAOYSA-O +CH$LINK: CHEMSPIDER 14735 +CH$LINK: COMPTOX DTXSID9043770 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.633 min +MS$FOCUSED_ION: BASE_PEAK 325.2286 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.2274 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33177502 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0019-9032000000-d3a3f1c86a440ded54ed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0965 C5H12N+ 1 86.0964 0.54 + 91.0543 C7H7+ 1 91.0542 0.6 + 233.1647 C14H21N2O+ 1 233.1648 -0.46 + 325.2277 C21H29N2O+ 1 325.2274 0.88 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 86.0965 1065685.6 999 + 91.0543 424367.5 397 + 233.1647 653459.8 612 + 325.2277 477459.4 447 +// diff --git a/UFZ/MSBNK-UFZ-WANA226301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA226301AD6CPH.txt new file mode 100644 index 00000000000..7f65dab86be --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA226301AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA226301AD6CPH +RECORD_TITLE: Carbaryl; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Carbaryl +CH$NAME: naphthalen-1-yl N-methylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11NO2 +CH$EXACT_MASS: 201.078978592 +CH$SMILES: CNC(=O)OC1=C2C=CC=CC2=CC=C1 +CH$IUPAC: InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) +CH$LINK: CAS 63-25-2 +CH$LINK: CHEBI 3390 +CH$LINK: KEGG D07613 +CH$LINK: PUBCHEM CID:6129 +CH$LINK: INCHIKEY CVXBEEMKQHEXEN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5899 +CH$LINK: COMPTOX DTXSID9020247 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.336 min +MS$FOCUSED_ION: BASE_PEAK 145.0654 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8533118 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f6t-0970000000-7580b3022d53efd157ba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 145.0655 C10H9O+ 1 145.0648 4.67 + 202.0863 C12H12NO2+ 1 202.0863 0.05 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 145.0655 292251.5 999 + 202.0863 258436.3 883 +// diff --git a/UFZ/MSBNK-UFZ-WANA226303B085PH.txt b/UFZ/MSBNK-UFZ-WANA226303B085PH.txt new file mode 100644 index 00000000000..e85bd6e1e0b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA226303B085PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA226303B085PH +RECORD_TITLE: Carbaryl; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Carbaryl +CH$NAME: naphthalen-1-yl N-methylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11NO2 +CH$EXACT_MASS: 201.078978592 +CH$SMILES: CNC(=O)OC1=C2C=CC=CC2=CC=C1 +CH$IUPAC: InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) +CH$LINK: CAS 63-25-2 +CH$LINK: CHEBI 3390 +CH$LINK: KEGG D07613 +CH$LINK: PUBCHEM CID:6129 +CH$LINK: INCHIKEY CVXBEEMKQHEXEN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5899 +CH$LINK: COMPTOX DTXSID9020247 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.336 min +MS$FOCUSED_ION: BASE_PEAK 145.0654 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8533118 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f6t-0980000000-8d4ba2344d50795ecad4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 145.0655 C10H9O+ 1 145.0648 4.99 + 146.0237 C8H4NO2+ 1 146.0237 0.21 + 202.0863 C12H12NO2+ 1 202.0863 0.27 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 145.0655 295445.4 999 + 146.0237 1035.3 3 + 202.0863 294094.2 994 +// diff --git a/UFZ/MSBNK-UFZ-WANA226305070APH.txt b/UFZ/MSBNK-UFZ-WANA226305070APH.txt new file mode 100644 index 00000000000..f1e5ede13ad --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA226305070APH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA226305070APH +RECORD_TITLE: Carbaryl; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Carbaryl +CH$NAME: naphthalen-1-yl N-methylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11NO2 +CH$EXACT_MASS: 201.078978592 +CH$SMILES: CNC(=O)OC1=C2C=CC=CC2=CC=C1 +CH$IUPAC: InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) +CH$LINK: CAS 63-25-2 +CH$LINK: CHEBI 3390 +CH$LINK: KEGG D07613 +CH$LINK: PUBCHEM CID:6129 +CH$LINK: INCHIKEY CVXBEEMKQHEXEN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5899 +CH$LINK: COMPTOX DTXSID9020247 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.336 min +MS$FOCUSED_ION: BASE_PEAK 145.0654 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8533118 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-adf0b460bb1a93fae146 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 146.0235 C8H4NO2+ 1 146.0237 -0.94 + 174.0549 C10H8NO2+ 1 174.055 -0.25 + 202.0863 C12H12NO2+ 1 202.0863 0.42 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 146.0235 3372.3 11 + 174.0549 1657.4 5 + 202.0863 299437.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2263213166PH.txt b/UFZ/MSBNK-UFZ-WANA2263213166PH.txt new file mode 100644 index 00000000000..16a4cbb5ccf --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2263213166PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA2263213166PH +RECORD_TITLE: Carbaryl; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Carbaryl +CH$NAME: naphthalen-1-yl N-methylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11NO2 +CH$EXACT_MASS: 201.078978592 +CH$SMILES: CNC(=O)OC1=C2C=CC=CC2=CC=C1 +CH$IUPAC: InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) +CH$LINK: CAS 63-25-2 +CH$LINK: CHEBI 3390 +CH$LINK: KEGG D07613 +CH$LINK: PUBCHEM CID:6129 +CH$LINK: INCHIKEY CVXBEEMKQHEXEN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5899 +CH$LINK: COMPTOX DTXSID9020247 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.357 min +MS$FOCUSED_ION: BASE_PEAK 145.0653 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7930660 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0920000000-806fa82b8a9f01077447 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0289 C2H4NO+ 1 58.0287 2.74 + 91.0547 C7H7+ 1 91.0542 4.88 + 117.0704 C9H9+ 1 117.0699 4.89 + 127.0547 C10H7+ 1 127.0542 3.39 + 146.0235 C8H4NO2+ 1 146.0237 -1.03 + 174.055 C10H8NO2+ 1 174.055 -0.02 + 202.0863 C12H12NO2+ 1 202.0863 0.02 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 58.0289 2496.3 26 + 91.0547 1738.6 18 + 117.0704 93246.5 999 + 127.0547 6396.1 68 + 146.0235 6819.3 73 + 174.055 15031.6 161 + 202.0863 28650.5 306 +// diff --git a/UFZ/MSBNK-UFZ-WANA2263237762PH.txt b/UFZ/MSBNK-UFZ-WANA2263237762PH.txt new file mode 100644 index 00000000000..917adc866a1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2263237762PH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA2263237762PH +RECORD_TITLE: Carbaryl; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Carbaryl +CH$NAME: naphthalen-1-yl N-methylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11NO2 +CH$EXACT_MASS: 201.078978592 +CH$SMILES: CNC(=O)OC1=C2C=CC=CC2=CC=C1 +CH$IUPAC: InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) +CH$LINK: CAS 63-25-2 +CH$LINK: CHEBI 3390 +CH$LINK: KEGG D07613 +CH$LINK: PUBCHEM CID:6129 +CH$LINK: INCHIKEY CVXBEEMKQHEXEN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5899 +CH$LINK: COMPTOX DTXSID9020247 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.357 min +MS$FOCUSED_ION: BASE_PEAK 145.0653 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7930660 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-5db5651d3cb44b2cd960 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0288 C2H4NO+ 1 58.0287 1.22 + 91.0546 C7H7+ 1 91.0542 4.63 + 115.0548 C9H7+ 1 115.0542 4.64 + 117.0704 C9H9+ 1 117.0699 4.89 + 127.0548 C10H7+ 1 127.0542 4.35 + 146.0234 C8H4NO2+ 1 146.0237 -1.76 + 174.055 C10H8NO2+ 1 174.055 0.51 + 202.0866 C12H12NO2+ 1 202.0863 1.76 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 58.0288 1724.3 20 + 91.0546 6035.9 70 + 115.0548 14458.7 169 + 117.0704 85187.9 999 + 127.0548 9892.5 116 + 146.0234 4568.2 53 + 174.055 7478.6 87 + 202.0866 6569.1 77 +// diff --git a/UFZ/MSBNK-UFZ-WANA226325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA226325AF82PH.txt new file mode 100644 index 00000000000..30bfd9d228a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA226325AF82PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA226325AF82PH +RECORD_TITLE: Carbaryl; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Carbaryl +CH$NAME: naphthalen-1-yl N-methylcarbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11NO2 +CH$EXACT_MASS: 201.078978592 +CH$SMILES: CNC(=O)OC1=C2C=CC=CC2=CC=C1 +CH$IUPAC: InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14) +CH$LINK: CAS 63-25-2 +CH$LINK: CHEBI 3390 +CH$LINK: KEGG D07613 +CH$LINK: PUBCHEM CID:6129 +CH$LINK: INCHIKEY CVXBEEMKQHEXEN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5899 +CH$LINK: COMPTOX DTXSID9020247 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.357 min +MS$FOCUSED_ION: BASE_PEAK 145.0653 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7930660 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-b0ac60189c87e12fde77 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0289 C2H4NO+ 1 58.0287 2.67 + 115.0548 C9H7+ 1 115.0542 4.97 + 146.0236 C8H4NO2+ 1 146.0237 -0.08 + 174.055 C10H8NO2+ 1 174.055 0.33 + 202.086 C12H12NO2+ 1 202.0863 -1.04 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 58.0289 1513.2 59 + 115.0548 25385.5 999 + 146.0236 2411.2 94 + 174.055 2126.1 83 + 202.086 1497.4 58 +// diff --git a/UFZ/MSBNK-UFZ-WANA226501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA226501AD6CPH.txt new file mode 100644 index 00000000000..71191bf7089 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA226501AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA226501AD6CPH +RECORD_TITLE: Clonidine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clonidine +CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H9Cl2N3 +CH$EXACT_MASS: 229.017352648 +CH$SMILES: ClC1=CC=CC(Cl)=C1NC1=NCCN1 +CH$IUPAC: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) +CH$LINK: CAS 4205-90-7 +CH$LINK: CHEBI 3757 +CH$LINK: KEGG D00281 +CH$LINK: PUBCHEM CID:2803 +CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2701 +CH$LINK: COMPTOX DTXSID6022846 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.540 min +MS$FOCUSED_ION: BASE_PEAK 230.0257 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.0246 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6373966 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0090000000-b9d87038e45df3e42a7e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 230.0249 C9H10Cl2N3+ 1 230.0246 1.1 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 230.0249 1130586.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA226503B085PH.txt b/UFZ/MSBNK-UFZ-WANA226503B085PH.txt new file mode 100644 index 00000000000..e983f02d2a6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA226503B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA226503B085PH +RECORD_TITLE: Clonidine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clonidine +CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H9Cl2N3 +CH$EXACT_MASS: 229.017352648 +CH$SMILES: ClC1=CC=CC(Cl)=C1NC1=NCCN1 +CH$IUPAC: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) +CH$LINK: CAS 4205-90-7 +CH$LINK: CHEBI 3757 +CH$LINK: KEGG D00281 +CH$LINK: PUBCHEM CID:2803 +CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2701 +CH$LINK: COMPTOX DTXSID6022846 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.540 min +MS$FOCUSED_ION: BASE_PEAK 230.0257 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.0246 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6373966 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0090000000-1d160ad229ebbb26059d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 230.0252 C9H10Cl2N3+ 1 230.0246 2.36 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 230.0252 1036707.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA226505070APH.txt b/UFZ/MSBNK-UFZ-WANA226505070APH.txt new file mode 100644 index 00000000000..c7d199ade8f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA226505070APH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA226505070APH +RECORD_TITLE: Clonidine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clonidine +CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H9Cl2N3 +CH$EXACT_MASS: 229.017352648 +CH$SMILES: ClC1=CC=CC(Cl)=C1NC1=NCCN1 +CH$IUPAC: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) +CH$LINK: CAS 4205-90-7 +CH$LINK: CHEBI 3757 +CH$LINK: KEGG D00281 +CH$LINK: PUBCHEM CID:2803 +CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2701 +CH$LINK: COMPTOX DTXSID6022846 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.540 min +MS$FOCUSED_ION: BASE_PEAK 230.0257 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.0246 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6373966 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0090000000-e153e332ed62beb4ce69 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 230.0255 C9H10Cl2N3+ 1 230.0246 3.89 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 230.0255 1026072.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA226511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA226511C9CFPH.txt new file mode 100644 index 00000000000..973aa2e6edc --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA226511C9CFPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA226511C9CFPH +RECORD_TITLE: Clonidine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clonidine +CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H9Cl2N3 +CH$EXACT_MASS: 229.017352648 +CH$SMILES: ClC1=CC=CC(Cl)=C1NC1=NCCN1 +CH$IUPAC: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) +CH$LINK: CAS 4205-90-7 +CH$LINK: CHEBI 3757 +CH$LINK: KEGG D00281 +CH$LINK: PUBCHEM CID:2803 +CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2701 +CH$LINK: COMPTOX DTXSID6022846 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.556 min +MS$FOCUSED_ION: BASE_PEAK 230.0254 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.0246 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4227135.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0090000000-e153e332ed62beb4ce69 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 230.0255 C9H10Cl2N3+ 1 230.0246 3.67 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 230.0255 878947.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA226513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA226513D9F1PH.txt new file mode 100644 index 00000000000..3af84117eca --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA226513D9F1PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA226513D9F1PH +RECORD_TITLE: Clonidine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clonidine +CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H9Cl2N3 +CH$EXACT_MASS: 229.017352648 +CH$SMILES: ClC1=CC=CC(Cl)=C1NC1=NCCN1 +CH$IUPAC: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) +CH$LINK: CAS 4205-90-7 +CH$LINK: CHEBI 3757 +CH$LINK: KEGG D00281 +CH$LINK: PUBCHEM CID:2803 +CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2701 +CH$LINK: COMPTOX DTXSID6022846 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.556 min +MS$FOCUSED_ION: BASE_PEAK 230.0254 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.0246 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4227135.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0090000000-5b21e9bc41a0fc659e1c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0604 C2H7N2+ 1 59.0604 0.07 + 69.0449 C3H5N2+ 1 69.0447 2.77 + 186.9831 C7H5Cl2N2+ 1 186.9824 3.44 + 194.0487 C9H9ClN3+ 1 194.048 4.01 + 212.999 C9H7Cl2N2+ 1 212.9981 4.51 + 230.0254 C9H10Cl2N3+ 1 230.0246 3.47 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 59.0604 2478.3 4 + 69.0449 3202 6 + 186.9831 1777.7 3 + 194.0487 1358.1 2 + 212.999 6361.7 12 + 230.0254 505735.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2265155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2265155BE0PH.txt new file mode 100644 index 00000000000..d61733ccb04 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2265155BE0PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA2265155BE0PH +RECORD_TITLE: Clonidine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clonidine +CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H9Cl2N3 +CH$EXACT_MASS: 229.017352648 +CH$SMILES: ClC1=CC=CC(Cl)=C1NC1=NCCN1 +CH$IUPAC: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) +CH$LINK: CAS 4205-90-7 +CH$LINK: CHEBI 3757 +CH$LINK: KEGG D00281 +CH$LINK: PUBCHEM CID:2803 +CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2701 +CH$LINK: COMPTOX DTXSID6022846 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.556 min +MS$FOCUSED_ION: BASE_PEAK 230.0254 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.0246 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4227135.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0090000000-d89742e17c1991be8230 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0603 C2H7N2+ 1 59.0604 -0.45 + 69.0449 C3H5N2+ 1 69.0447 2.99 + 186.9831 C7H5Cl2N2+ 1 186.9824 3.44 + 194.0484 C9H9ClN3+ 1 194.048 2.51 + 212.9989 C9H7Cl2N2+ 1 212.9981 3.79 + 230.0255 C9H10Cl2N3+ 1 230.0246 3.8 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 59.0603 5346.5 16 + 69.0449 5434.3 16 + 186.9831 5754.4 17 + 194.0484 2767.6 8 + 212.9989 21090.5 63 + 230.0255 330648.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2265213166PH.txt b/UFZ/MSBNK-UFZ-WANA2265213166PH.txt new file mode 100644 index 00000000000..594b4f07753 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2265213166PH.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-UFZ-WANA2265213166PH +RECORD_TITLE: Clonidine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clonidine +CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H9Cl2N3 +CH$EXACT_MASS: 229.017352648 +CH$SMILES: ClC1=CC=CC(Cl)=C1NC1=NCCN1 +CH$IUPAC: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) +CH$LINK: CAS 4205-90-7 +CH$LINK: CHEBI 3757 +CH$LINK: KEGG D00281 +CH$LINK: PUBCHEM CID:2803 +CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2701 +CH$LINK: COMPTOX DTXSID6022846 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.548 min +MS$FOCUSED_ION: BASE_PEAK 230.0254 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.0246 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4795557.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0290000000-3d7542b871418bdca6be +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0602 C2H7N2+ 1 59.0604 -3.45 + 69.0446 C3H5N2+ 1 69.0447 -2.21 + 123.995 C6H3ClN+ 1 123.9949 1.03 + 132.0683 C8H8N2+ 1 132.0682 0.89 + 151.0186 C8H6ClN+ 1 151.0183 1.74 + 152.0134 C7H5ClN2+ 1 152.0136 -1.37 + 153.0216 C7H6ClN2+ 1 153.0214 1.02 + 158.0716 C9H8N3+ 1 158.0713 1.99 + 159.0794 C9H9N3+ 1 159.0791 1.59 + 159.9717 C6H4Cl2N+ 1 159.9715 1.33 + 160.087 C9H10N3+ 1 160.0869 0.43 + 161.9872 C6H6Cl2N+ 1 161.9872 0.38 + 164.0013 C7H3ClN3+ 1 164.001 1.77 + 171.9716 C7H4Cl2N+ 1 171.9715 0.12 + 172.9667 C6H3Cl2N2+ 1 172.9668 -0.48 + 184.9668 C7H3Cl2N2+ 1 184.9668 0.32 + 185.9873 C8H6Cl2N+ 1 185.9872 0.47 + 186.9825 C7H5Cl2N2+ 1 186.9824 0.33 + 194.048 C9H9ClN3+ 1 194.048 0.25 + 195.056 C9H10ClN3+ 1 195.0558 1.35 + 212.9981 C9H7Cl2N2+ 1 212.9981 0.08 + 230.0247 C9H10Cl2N3+ 1 230.0246 0.2 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 59.0602 24625.6 47 + 69.0446 18345.8 35 + 123.995 1225.4 2 + 132.0683 1861.9 3 + 151.0186 4165.6 8 + 152.0134 1913.3 3 + 153.0216 4220.8 8 + 158.0716 1100.5 2 + 159.0794 5879.2 11 + 159.9717 13102.1 25 + 160.087 7382.2 14 + 161.9872 7512.6 14 + 164.0013 3072.5 5 + 171.9716 25704.3 49 + 172.9667 4284.3 8 + 184.9668 4863.5 9 + 185.9873 7879.6 15 + 186.9825 35967.7 69 + 194.048 19235.6 37 + 195.056 4178.3 8 + 212.9981 101287.5 195 + 230.0247 516258.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2265237762PH.txt b/UFZ/MSBNK-UFZ-WANA2265237762PH.txt new file mode 100644 index 00000000000..8ee0b142b64 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2265237762PH.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-UFZ-WANA2265237762PH +RECORD_TITLE: Clonidine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clonidine +CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H9Cl2N3 +CH$EXACT_MASS: 229.017352648 +CH$SMILES: ClC1=CC=CC(Cl)=C1NC1=NCCN1 +CH$IUPAC: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) +CH$LINK: CAS 4205-90-7 +CH$LINK: CHEBI 3757 +CH$LINK: KEGG D00281 +CH$LINK: PUBCHEM CID:2803 +CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2701 +CH$LINK: COMPTOX DTXSID6022846 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.548 min +MS$FOCUSED_ION: BASE_PEAK 230.0254 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.0246 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4795557.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-1890000000-27cb83a01577ccc6d36a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0603 C2H7N2+ 1 59.0604 -0.67 + 69.0448 C3H5N2+ 1 69.0447 1.21 + 70.0526 C3H6N2+ 1 70.0525 0.16 + 123.9951 C6H3ClN+ 1 123.9949 1.77 + 132.0689 C8H8N2+ 1 132.0682 4.94 + 132.961 C5H3Cl2+ 1 132.9606 3.12 + 138.0109 C7H5ClN+ 1 138.0105 2.97 + 151.0065 C7H4ClN2+ 1 151.0058 4.79 + 151.0187 C8H6ClN+ 1 151.0183 2.65 + 152.0143 C7H5ClN2+ 1 152.0136 4.65 + 153.0218 C7H6ClN2+ 1 153.0214 2.32 + 158.0716 C9H8N3+ 1 158.0713 1.79 + 158.9767 C7H5Cl2+ 1 158.9763 2.76 + 159.0794 C9H9N3+ 1 159.0791 1.97 + 159.972 C6H4Cl2N+ 1 159.9715 3.04 + 160.0872 C9H10N3+ 1 160.0869 1.96 + 160.9798 C6H5Cl2N+ 1 160.9794 2.65 + 161.9873 C6H6Cl2N+ 1 161.9872 0.75 + 164.0014 C7H3ClN3+ 1 164.001 2.51 + 166.0167 C7H5ClN3+ 1 166.0167 0.2 + 166.0284 C8H7ClN2+ 1 166.0292 -4.87 + 171.972 C7H4Cl2N+ 1 171.9715 2.96 + 172.9672 C6H3Cl2N2+ 1 172.9668 2.43 + 184.9673 C7H3Cl2N2+ 1 184.9668 3.04 + 185.9877 C8H6Cl2N+ 1 185.9872 2.53 + 186.9829 C7H5Cl2N2+ 1 186.9824 2.45 + 194.0484 C9H9ClN3+ 1 194.048 2.14 + 195.0562 C9H10ClN3+ 1 195.0558 1.98 + 212.9985 C9H7Cl2N2+ 1 212.9981 2.16 + 230.0252 C9H10Cl2N3+ 1 230.0246 2.39 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 59.0603 15073.2 91 + 69.0448 10875.8 65 + 70.0526 1353.2 8 + 123.9951 6154.8 37 + 132.0689 3079.6 18 + 132.961 3178.9 19 + 138.0109 1998.6 12 + 151.0065 1169.3 7 + 151.0187 9780.4 59 + 152.0143 2948.5 17 + 153.0218 6624.5 40 + 158.0716 3234.9 19 + 158.9767 1703.3 10 + 159.0794 7960 48 + 159.972 30904.8 187 + 160.0872 9322.2 56 + 160.9798 2466.1 14 + 161.9873 4982.9 30 + 164.0014 7355 44 + 166.0167 2256.9 13 + 166.0284 1415.1 8 + 171.972 31638.9 191 + 172.9672 13842.8 83 + 184.9673 9620.9 58 + 185.9877 14416.8 87 + 186.9829 42430.9 257 + 194.0484 16598.5 100 + 195.0562 3485 21 + 212.9985 78511.6 475 + 230.0252 164920 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA226525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA226525AF82PH.txt new file mode 100644 index 00000000000..6cc4759bdb0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA226525AF82PH.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-UFZ-WANA226525AF82PH +RECORD_TITLE: Clonidine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clonidine +CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H9Cl2N3 +CH$EXACT_MASS: 229.017352648 +CH$SMILES: ClC1=CC=CC(Cl)=C1NC1=NCCN1 +CH$IUPAC: InChI=1S/C9H9Cl2N3/c10-6-2-1-3-7(11)8(6)14-9-12-4-5-13-9/h1-3H,4-5H2,(H2,12,13,14) +CH$LINK: CAS 4205-90-7 +CH$LINK: CHEBI 3757 +CH$LINK: KEGG D00281 +CH$LINK: PUBCHEM CID:2803 +CH$LINK: INCHIKEY GJSURZIOUXUGAL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2701 +CH$LINK: COMPTOX DTXSID6022846 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.548 min +MS$FOCUSED_ION: BASE_PEAK 230.0254 +MS$FOCUSED_ION: PRECURSOR_M/Z 230.0246 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4795557.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-075i-0920000000-9ef397e5ad241320156d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0603 C2H7N2+ 1 59.0604 -1.77 + 69.0447 C3H5N2+ 1 69.0447 -0.22 + 70.0526 C3H6N2+ 1 70.0525 0.16 + 123.9951 C6H3ClN+ 1 123.9949 2.14 + 132.0685 C8H8N2+ 1 132.0682 2.28 + 132.961 C5H3Cl2+ 1 132.9606 2.43 + 138.0109 C7H5ClN+ 1 138.0105 3.08 + 151.006 C7H4ClN2+ 1 151.0058 1.96 + 151.0187 C8H6ClN+ 1 151.0183 2.24 + 152.014 C7H5ClN2+ 1 152.0136 2.94 + 153.0216 C7H6ClN2+ 1 153.0214 1.22 + 158.0716 C9H8N3+ 1 158.0713 1.99 + 158.9767 C7H5Cl2+ 1 158.9763 2.85 + 159.0793 C9H9N3+ 1 159.0791 1.2 + 159.9719 C6H4Cl2N+ 1 159.9715 2 + 160.0872 C9H10N3+ 1 160.0869 1.96 + 160.98 C6H5Cl2N+ 1 160.9794 3.79 + 161.9872 C6H6Cl2N+ 1 161.9872 0.38 + 164.0013 C7H3ClN3+ 1 164.001 1.68 + 166.017 C7H5ClN3+ 1 166.0167 2.04 + 166.0293 C8H7ClN2+ 1 166.0292 0.27 + 171.9719 C7H4Cl2N+ 1 171.9715 1.99 + 172.9671 C6H3Cl2N2+ 1 172.9668 1.73 + 184.9673 C7H3Cl2N2+ 1 184.9668 2.63 + 185.9876 C8H6Cl2N+ 1 185.9872 2.44 + 186.9828 C7H5Cl2N2+ 1 186.9824 1.8 + 194.0482 C9H9ClN3+ 1 194.048 1.2 + 212.9984 C9H7Cl2N2+ 1 212.9981 1.44 + 230.0251 C9H10Cl2N3+ 1 230.0246 1.86 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 59.0603 10804 220 + 69.0447 7886.3 161 + 70.0526 1601.1 32 + 123.9951 14876.1 303 + 132.0685 4043.7 82 + 132.961 11899 243 + 138.0109 3161.2 64 + 151.006 2200.8 44 + 151.0187 12305.1 251 + 152.014 7810.3 159 + 153.0216 4814.8 98 + 158.0716 6489.1 132 + 158.9767 2028.6 41 + 159.0793 7508.5 153 + 159.9719 48886.4 999 + 160.0872 10070.8 205 + 160.98 2837.2 57 + 161.9872 1862.4 38 + 164.0013 14214.8 290 + 166.017 3351.4 68 + 166.0293 1270.6 25 + 171.9719 31562 644 + 172.9671 28494.1 582 + 184.9673 12399.1 253 + 185.9876 14855.9 303 + 186.9828 36321 742 + 194.0482 16593.8 339 + 212.9984 48499.6 991 + 230.0251 42994 878 +// diff --git a/UFZ/MSBNK-UFZ-WANA227101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA227101AD6CPH.txt new file mode 100644 index 00000000000..6534ee972d6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA227101AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA227101AD6CPH +RECORD_TITLE: Dydrogesterone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dydrogesterone +CH$NAME: (8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O2 +CH$EXACT_MASS: 312.208930136 +CH$SMILES: [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@@]12C +CH$IUPAC: InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1 +CH$LINK: CAS 152-62-5 +CH$LINK: CHEBI 31527 +CH$LINK: KEGG D01217 +CH$LINK: PUBCHEM CID:9051 +CH$LINK: INCHIKEY JGMOKGBVKVMRFX-HQZYFCCVSA-N +CH$LINK: CHEMSPIDER 8699 +CH$LINK: COMPTOX DTXSID1022974 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.022 min +MS$FOCUSED_ION: BASE_PEAK 313.2162 +MS$FOCUSED_ION: PRECURSOR_M/Z 313.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14193134 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0009000000-dbfa14a34dfdbee087bb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 295.205 C21H27O+ 1 295.2056 -2.29 + 313.2153 C21H29O2+ 1 313.2162 -2.93 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 295.205 23281.2 41 + 313.2153 567157.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA227103B085PH.txt b/UFZ/MSBNK-UFZ-WANA227103B085PH.txt new file mode 100644 index 00000000000..0da154b9a8f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA227103B085PH.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-UFZ-WANA227103B085PH +RECORD_TITLE: Dydrogesterone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dydrogesterone +CH$NAME: (8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O2 +CH$EXACT_MASS: 312.208930136 +CH$SMILES: [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@@]12C +CH$IUPAC: InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1 +CH$LINK: CAS 152-62-5 +CH$LINK: CHEBI 31527 +CH$LINK: KEGG D01217 +CH$LINK: PUBCHEM CID:9051 +CH$LINK: INCHIKEY JGMOKGBVKVMRFX-HQZYFCCVSA-N +CH$LINK: CHEMSPIDER 8699 +CH$LINK: COMPTOX DTXSID1022974 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.022 min +MS$FOCUSED_ION: BASE_PEAK 313.2162 +MS$FOCUSED_ION: PRECURSOR_M/Z 313.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14193134 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0029000000-bcfc79ff1c3a1c886d21 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 85.0646 C5H9O+ 1 85.0648 -1.95 + 97.0646 C6H9O+ 1 97.0648 -1.57 + 143.0861 C11H11+ 1 143.0855 3.86 + 159.1167 C12H15+ 1 159.1168 -0.6 + 171.0802 C12H11O+ 1 171.0804 -1.42 + 175.1115 C12H15O+ 1 175.1117 -1.18 + 197.1322 C15H17+ 1 197.1325 -1.49 + 199.1111 C14H15O+ 1 199.1117 -3.41 + 201.1276 C14H17O+ 1 201.1274 1.04 + 211.148 C16H19+ 1 211.1481 -0.58 + 213.1271 C15H17O+ 1 213.1274 -1.45 + 215.1803 C16H23+ 1 215.1794 4.21 + 217.1587 C15H21O+ 1 217.1587 0.21 + 225.1278 C16H17O+ 1 225.1274 1.86 + 229.1585 C16H21O+ 1 229.1587 -0.68 + 231.1735 C16H23O+ 1 231.1743 -3.7 + 237.163 C18H21+ 1 237.1638 -3.24 + 239.1425 C17H19O+ 1 239.143 -2.09 + 251.1787 C19H23+ 1 251.1794 -3 + 253.1944 C19H25+ 1 253.1951 -2.78 + 255.1742 C18H23O+ 1 255.1743 -0.49 + 267.2105 C20H27+ 1 267.2107 -0.81 + 269.1895 C19H25O+ 1 269.19 -1.78 + 271.2049 C19H27O+ 1 271.2056 -2.66 + 277.1947 C21H25+ 1 277.1951 -1.31 + 295.205 C21H27O+ 1 295.2056 -2.19 + 313.2154 C21H29O2+ 1 313.2162 -2.73 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 85.0646 5006.1 11 + 97.0646 1242.7 2 + 143.0861 953.5 2 + 159.1167 2404.1 5 + 171.0802 4002.2 9 + 175.1115 1804.4 4 + 197.1322 1321.2 3 + 199.1111 5362.3 12 + 201.1276 1174.9 2 + 211.148 2251.6 5 + 213.1271 1375.8 3 + 215.1803 1356.4 3 + 217.1587 1236.4 2 + 225.1278 1760.1 4 + 229.1585 4781.9 11 + 231.1735 1599.3 3 + 237.163 2727.5 6 + 239.1425 3472.2 8 + 251.1787 1390.2 3 + 253.1944 8679.1 20 + 255.1742 4476.1 10 + 267.2105 1204.1 2 + 269.1895 4085.3 9 + 271.2049 5807.7 13 + 277.1947 5861.8 13 + 295.205 68865.1 160 + 313.2154 427502.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA227105070APH.txt b/UFZ/MSBNK-UFZ-WANA227105070APH.txt new file mode 100644 index 00000000000..82b172d9f06 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA227105070APH.txt @@ -0,0 +1,196 @@ +ACCESSION: MSBNK-UFZ-WANA227105070APH +RECORD_TITLE: Dydrogesterone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dydrogesterone +CH$NAME: (8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O2 +CH$EXACT_MASS: 312.208930136 +CH$SMILES: [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@@]12C +CH$IUPAC: InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1 +CH$LINK: CAS 152-62-5 +CH$LINK: CHEBI 31527 +CH$LINK: KEGG D01217 +CH$LINK: PUBCHEM CID:9051 +CH$LINK: INCHIKEY JGMOKGBVKVMRFX-HQZYFCCVSA-N +CH$LINK: CHEMSPIDER 8699 +CH$LINK: COMPTOX DTXSID1022974 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.022 min +MS$FOCUSED_ION: BASE_PEAK 313.2162 +MS$FOCUSED_ION: PRECURSOR_M/Z 313.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14193134 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0497000000-8ef97c1edd6810221e64 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 85.0649 C5H9O+ 1 85.0648 0.92 + 95.0857 C7H11+ 1 95.0855 2.13 + 97.0649 C6H9O+ 1 97.0648 0.71 + 105.07 C8H9+ 1 105.0699 0.86 + 107.0856 C8H11+ 1 107.0855 0.92 + 109.1013 C8H13+ 1 109.1012 1.05 + 119.0854 C9H11+ 1 119.0855 -1.07 + 121.0651 C8H9O+ 1 121.0648 2.3 + 121.1013 C9H13+ 1 121.1012 1.29 + 127.0757 C7H11O2+ 1 127.0754 3.06 + 131.0856 C10H11+ 1 131.0855 0.26 + 133.1015 C10H13+ 1 133.1012 2.54 + 135.1171 C10H15+ 1 135.1168 2.16 + 137.0966 C9H13O+ 1 137.0961 3.51 + 143.0859 C11H11+ 1 143.0855 2.58 + 145.1014 C11H13+ 1 145.1012 1.46 + 147.0807 C10H11O+ 1 147.0804 1.78 + 147.117 C11H15+ 1 147.1168 1.51 + 149.0962 C10H13O+ 1 149.0961 0.61 + 155.0855 C12H11+ 1 155.0855 -0.03 + 157.1014 C12H13+ 1 157.1012 1.43 + 159.1171 C12H15+ 1 159.1168 1.79 + 161.0962 C11H13O+ 1 161.0961 0.79 + 163.1122 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+CH$NAME: (8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O2 +CH$EXACT_MASS: 312.208930136 +CH$SMILES: [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@@]12C +CH$IUPAC: InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1 +CH$LINK: CAS 152-62-5 +CH$LINK: CHEBI 31527 +CH$LINK: KEGG D01217 +CH$LINK: PUBCHEM CID:9051 +CH$LINK: INCHIKEY JGMOKGBVKVMRFX-HQZYFCCVSA-N +CH$LINK: CHEMSPIDER 8699 +CH$LINK: COMPTOX DTXSID1022974 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: 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(8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O2 +CH$EXACT_MASS: 312.208930136 +CH$SMILES: [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@@]12C +CH$IUPAC: InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1 +CH$LINK: CAS 152-62-5 +CH$LINK: CHEBI 31527 +CH$LINK: KEGG D01217 +CH$LINK: PUBCHEM CID:9051 +CH$LINK: INCHIKEY JGMOKGBVKVMRFX-HQZYFCCVSA-N +CH$LINK: CHEMSPIDER 8699 +CH$LINK: COMPTOX DTXSID1022974 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.059 min +MS$FOCUSED_ION: BASE_PEAK 313.2163 +MS$FOCUSED_ION: PRECURSOR_M/Z 313.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6661690 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052e-3900000000-3737d816db4ca975beb8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0176 C3H3O+ 1 55.0178 -3.88 + 55.054 C4H7+ 1 55.0542 -3.48 + 67.0541 C5H7+ 1 67.0542 -1.33 + 69.0698 C5H9+ 1 69.0699 -1.74 + 71.0491 C4H7O+ 1 71.0491 -0.51 + 77.0389 C6H5+ 1 77.0386 4.34 + 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C11H9+ 1 141.0699 1.85 + 142.0778 C11H10+ 1 142.0777 0.54 + 143.0856 C11H11+ 1 143.0855 0.74 + 144.0934 C11H12+ 1 144.0934 0.09 + 145.0646 C10H9O+ 1 145.0648 -1.53 + 145.1013 C11H13+ 1 145.1012 0.51 + 146.0726 C10H10O+ 1 146.0726 0.05 + 147.0806 C10H11O+ 1 147.0804 0.98 + 147.1169 C11H15+ 1 147.1168 0.5 + 149.0962 C10H13O+ 1 149.0961 0.96 + 153.0701 C12H9+ 1 153.0699 1.14 + 154.078 C12H10+ 1 154.0777 1.61 + 155.0856 C12H11+ 1 155.0855 0.51 + 156.0934 C12H12+ 1 156.0934 0.31 + 157.1013 C12H13+ 1 157.1012 0.69 + 158.0725 C11H10O+ 1 158.0726 -0.52 + 159.117 C12H15+ 1 159.1168 1.15 + 160.0888 C11H12O+ 1 160.0883 3.2 + 161.0963 C11H13O+ 1 161.0961 1.19 + 162.104 C11H14O+ 1 162.1039 0.43 + 163.1118 C11H15O+ 1 163.1117 0.06 + 165.0704 C13H9+ 1 165.0699 3.33 + 166.0781 C13H10+ 1 166.0777 2.68 + 167.0857 C13H11+ 1 167.0855 0.84 + 168.0931 C13H12+ 1 168.0934 -1.52 + 169.1014 C13H13+ 1 169.1012 1.47 + 170.1092 C13H14+ 1 170.109 1.02 + 171.0805 C12H11O+ 1 171.0804 0.08 + 171.117 C13H15+ 1 171.1168 0.75 + 173.0961 C12H13O+ 1 173.0961 -0.18 + 173.1324 C13H17+ 1 173.1325 -0.4 + 175.1116 C12H15O+ 1 175.1117 -0.61 + 179.0857 C14H11+ 1 179.0855 0.88 + 180.0932 C14H12+ 1 180.0934 -0.64 + 181.1013 C14H13+ 1 181.1012 0.71 + 182.1094 C14H14+ 1 182.109 2.14 + 183.1168 C14H15+ 1 183.1168 0.05 + 184.1249 C14H16+ 1 184.1247 1.3 + 185.0961 C13H13O+ 1 185.0961 0.19 + 185.1329 C14H17+ 1 185.1325 2.12 + 187.1116 C13H15O+ 1 187.1117 -0.62 + 187.1475 C14H19+ 1 187.1481 -3.35 + 192.0939 C15H12+ 1 192.0934 2.78 + 193.1013 C15H13+ 1 193.1012 0.56 + 194.1088 C15H14+ 1 194.109 -0.85 + 195.117 C15H15+ 1 195.1168 0.88 + 196.1248 C15H16+ 1 196.1247 0.96 + 197.0955 C14H13O+ 1 197.0961 -2.86 + 197.1326 C15H17+ 1 197.1325 0.65 + 199.1119 C14H15O+ 1 199.1117 0.86 + 199.1472 C15H19+ 1 199.1481 -4.86 + 200.12 C14H16O+ 1 200.1196 2.38 + 201.1273 C14H17O+ 1 201.1274 -0.43 + 207.1167 C16H15+ 1 207.1168 -0.78 + 209.1325 C16H17+ 1 209.1325 -0.03 + 211.1125 C15H15O+ 1 211.1117 3.42 + 211.148 C16H19+ 1 211.1481 -0.74 + 212.1202 C15H16O+ 1 212.1196 3.05 + 213.1275 C15H17O+ 1 213.1274 0.33 + 213.1644 C16H21+ 1 213.1638 3.08 + 214.136 C15H18O+ 1 214.1352 3.47 + 221.1325 C17H17+ 1 221.1325 0.19 + 223.1492 C17H19+ 1 223.1481 4.85 + 225.1638 C17H21+ 1 225.1638 0.21 + 227.143 C16H19O+ 1 227.143 -0.21 + 228.1511 C16H20O+ 1 228.1509 1.07 + 229.1587 C16H21O+ 1 229.1587 0.07 + 237.1636 C18H21+ 1 237.1638 -0.83 + 239.1423 C17H19O+ 1 239.143 -3.01 + 253.1585 C18H21O+ 1 253.1587 -0.93 +PK$NUM_PEAK: 106 +PK$PEAK: m/z int. rel.int. + 55.0176 1701.3 54 + 55.054 4378.9 140 + 67.0541 9500.4 303 + 69.0698 2818.3 90 + 71.0491 14604.2 467 + 77.0389 1281.6 40 + 79.0543 12472.6 398 + 81.0699 13584.4 434 + 83.0492 14522.8 464 + 85.0648 5015.3 160 + 91.0543 18374.2 587 + 93.07 19651.9 628 + 95.049 2251.5 72 + 95.0856 20312.7 649 + 97.0649 28536.2 912 + 99.0442 1185.1 37 + 105.07 31237.7 999 + 107.0493 5521.2 176 + 107.0856 13018.1 416 + 109.0649 12039.9 385 + 109.1013 4779.7 152 + 111.0806 1874.2 59 + 115.0542 2141.7 68 + 117.0699 9684.9 309 + 119.0857 19208.6 614 + 121.0649 8490.7 271 + 121.1011 3885.5 124 + 123.0805 7874.2 251 + 128.0623 5012 160 + 129.0699 15511 496 + 130.0778 3085.9 98 + 131.0856 24007.7 767 + 133.0649 3656.4 116 + 133.1013 12050.5 385 + 135.0803 3425 109 + 135.117 1998 63 + 141.0701 6955.3 222 + 142.0778 8287.4 265 + 143.0856 18887.4 604 + 144.0934 3181.5 101 + 145.0646 1356.3 43 + 145.1013 18179.6 581 + 146.0726 2054.9 65 + 147.0806 5928.6 189 + 147.1169 3364.7 107 + 149.0962 4668.2 149 + 153.0701 2610.5 83 + 154.078 2516.1 80 + 155.0856 18116.2 579 + 156.0934 6341.3 202 + 157.1013 17290.3 552 + 158.0725 3203.3 102 + 159.117 10585 338 + 160.0888 1313 41 + 161.0963 7484 239 + 162.104 1797.5 57 + 163.1118 5448.9 174 + 165.0704 2573.7 82 + 166.0781 2435 77 + 167.0857 6821.3 218 + 168.0931 3039.8 97 + 169.1014 16892.9 540 + 170.1092 3020 96 + 171.0805 2183.5 69 + 171.117 9241.8 295 + 173.0961 8720.3 278 + 173.1324 2485.3 79 + 175.1116 5055.5 161 + 179.0857 2870.5 91 + 180.0932 2405.5 76 + 181.1013 8902.4 284 + 182.1094 4823.9 154 + 183.1168 10698.6 342 + 184.1249 1576.7 50 + 185.0961 2664.7 85 + 185.1329 4435.3 141 + 187.1116 2472.8 79 + 187.1475 2372.8 75 + 192.0939 2025.9 64 + 193.1013 2785.9 89 + 194.1088 2065.1 66 + 195.117 8865.3 283 + 196.1248 3680.2 117 + 197.0955 1565 50 + 197.1326 5119.7 163 + 199.1119 2406.4 76 + 199.1472 1344.5 42 + 200.12 1933.9 61 + 201.1273 1181.2 37 + 207.1167 2482.8 79 + 209.1325 5030.9 160 + 211.1125 2431.1 77 + 211.148 4389.1 140 + 212.1202 1624.5 51 + 213.1275 5653.2 180 + 213.1644 1469.5 46 + 214.136 1875.9 59 + 221.1325 1787.3 57 + 223.1492 1152.7 36 + 225.1638 2321.2 74 + 227.143 2526.8 80 + 228.1511 1989.9 63 + 229.1587 1303.5 41 + 237.1636 2989.1 95 + 239.1423 1585.2 50 + 253.1585 1802.3 57 +// diff --git a/UFZ/MSBNK-UFZ-WANA227125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA227125AF82PH.txt new file mode 100644 index 00000000000..1d7f91be61f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA227125AF82PH.txt @@ -0,0 +1,204 @@ +ACCESSION: MSBNK-UFZ-WANA227125AF82PH +RECORD_TITLE: Dydrogesterone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dydrogesterone +CH$NAME: (8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H28O2 +CH$EXACT_MASS: 312.208930136 +CH$SMILES: [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)CC[C@]1([H])[C@@]2([H])C=CC2=CC(=O)CC[C@@]12C +CH$IUPAC: InChI=1S/C21H28O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h4-5,12,16-19H,6-11H2,1-3H3/t16-,17+,18-,19+,20+,21+/m0/s1 +CH$LINK: CAS 152-62-5 +CH$LINK: CHEBI 31527 +CH$LINK: KEGG D01217 +CH$LINK: PUBCHEM CID:9051 +CH$LINK: INCHIKEY JGMOKGBVKVMRFX-HQZYFCCVSA-N +CH$LINK: CHEMSPIDER 8699 +CH$LINK: COMPTOX DTXSID1022974 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.059 min +MS$FOCUSED_ION: BASE_PEAK 313.2163 +MS$FOCUSED_ION: PRECURSOR_M/Z 313.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6661690 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-055g-4900000000-3d3ae2b51597004fcf0b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0177 C3H3O+ 1 55.0178 -3.19 + 55.0541 C4H7+ 1 55.0542 -2.3 + 67.0542 C5H7+ 1 67.0542 -0.88 + 69.0699 C5H9+ 1 69.0699 -0.08 + 71.0491 C4H7O+ 1 71.0491 0.03 + 77.0387 C6H5+ 1 77.0386 0.98 + 79.0544 C6H7+ 1 79.0542 1.57 + 81.07 C6H9+ 1 81.0699 1.38 + 83.0493 C5H7O+ 1 83.0491 1.75 + 85.065 C5H9O+ 1 85.0648 1.98 + 91.0544 C7H7+ 1 91.0542 1.78 + 93.0701 C7H9+ 1 93.0699 2.21 + 95.049 C6H7O+ 1 95.0491 -1.93 + 95.0857 C7H11+ 1 95.0855 1.83 + 97.065 C6H9O+ 1 97.0648 2.02 + 105.0701 C8H9+ 1 105.0699 1.95 + 107.0494 C7H7O+ 1 107.0491 2.14 + 107.0857 C8H11+ 1 107.0855 1.77 + 109.065 C7H9O+ 1 109.0648 2.23 + 109.1015 C8H13+ 1 109.1012 2.92 + 115.0544 C9H7+ 1 115.0542 1.26 + 117.0701 C9H9+ 1 117.0699 1.5 + 119.0857 C9H11+ 1 119.0855 1.21 + 121.0649 C8H9O+ 1 121.0648 1.07 + 121.1014 C9H13+ 1 121.1012 1.94 + 123.0806 C8H11O+ 1 123.0804 1.48 + 128.0623 C10H8+ 1 128.0621 2.06 + 129.0701 C10H9+ 1 129.0699 1.45 + 130.0778 C10H10+ 1 130.0777 0.5 + 131.0858 C10H11+ 1 131.0855 1.78 + 133.065 C9H9O+ 1 133.0648 1.83 + 133.1015 C10H13+ 1 133.1012 2.34 + 135.0811 C9H11O+ 1 135.0804 4.97 + 141.07 C11H9+ 1 141.0699 0.66 + 142.078 C11H10+ 1 142.0777 2.25 + 143.0857 C11H11+ 1 143.0855 1.38 + 145.0649 C10H9O+ 1 145.0648 0.47 + 145.1014 C11H13+ 1 145.1012 1.46 + 146.073 C10H10O+ 1 146.0726 2.55 + 147.0805 C10H11O+ 1 147.0804 0.67 + 149.0965 C10H13O+ 1 149.0961 2.91 + 153.0705 C12H9+ 1 153.0699 3.83 + 154.078 C12H10+ 1 154.0777 1.81 + 155.0857 C12H11+ 1 155.0855 1.4 + 156.0935 C12H12+ 1 156.0934 1.09 + 157.1015 C12H13+ 1 157.1012 2.24 + 158.0725 C11H10O+ 1 158.0726 -0.72 + 159.0806 C11H11O+ 1 159.0804 0.72 + 159.1169 C12H15+ 1 159.1168 0.67 + 161.0965 C11H13O+ 1 161.0961 2.8 + 163.1118 C11H15O+ 1 163.1117 0.15 + 165.0698 C13H9+ 1 165.0699 -0.36 + 166.0779 C13H10+ 1 166.0777 1.48 + 167.0857 C13H11+ 1 167.0855 1.2 + 168.0938 C13H12+ 1 168.0934 2.56 + 169.1016 C13H13+ 1 169.1012 2.28 + 170.1093 C13H14+ 1 170.109 2 + 171.1172 C13H15+ 1 171.1168 2 + 173.0964 C12H13O+ 1 173.0961 1.5 + 179.0857 C14H11+ 1 179.0855 0.97 + 180.0938 C14H12+ 1 180.0934 2.66 + 181.1015 C14H13+ 1 181.1012 1.81 + 182.1088 C14H14+ 1 182.109 -1.05 + 183.117 C14H15+ 1 183.1168 1.05 + 185.0969 C13H13O+ 1 185.0961 4.48 + 192.094 C15H12+ 1 192.0934 3.18 + 193.1015 C15H13+ 1 193.1012 1.51 + 194.1097 C15H14+ 1 194.109 3.55 + 195.1173 C15H15+ 1 195.1168 2.37 + 199.1121 C14H15O+ 1 199.1117 1.93 + 200.119 C14H16O+ 1 200.1196 -2.95 + 207.1168 C16H15+ 1 207.1168 -0.27 + 209.1327 C16H17+ 1 209.1325 1.14 + 211.1118 C15H15O+ 1 211.1117 0.46 + 211.1483 C16H19+ 1 211.1481 0.85 + 213.1277 C15H17O+ 1 213.1274 1.26 + 214.1343 C15H18O+ 1 214.1352 -4.09 + 225.1274 C16H17O+ 1 225.1274 -0.09 + 227.1427 C16H19O+ 1 227.143 -1.55 +PK$NUM_PEAK: 79 +PK$PEAK: m/z int. rel.int. + 55.0177 1353.5 50 + 55.0541 4307.3 160 + 67.0542 8214.3 305 + 69.0699 1810.3 67 + 71.0491 9979.4 371 + 77.0387 2590.2 96 + 79.0544 12410.1 461 + 81.07 10585.4 393 + 83.0493 11446.1 425 + 85.065 2396.5 89 + 91.0544 19896.8 739 + 93.0701 12978.5 482 + 95.049 1952.4 72 + 95.0857 12576.1 467 + 97.065 17547.2 652 + 105.0701 26870.6 999 + 107.0494 3737.6 138 + 107.0857 6729.7 250 + 109.065 7660.2 284 + 109.1015 2035.1 75 + 115.0544 3668 136 + 117.0701 10790 401 + 119.0857 11210.4 416 + 121.0649 6819.6 253 + 121.1014 1266.2 47 + 123.0806 3904.5 145 + 128.0623 7305.8 271 + 129.0701 13193.1 490 + 130.0778 4049.7 150 + 131.0858 15294.4 568 + 133.065 2181.9 81 + 133.1015 4586.9 170 + 135.0811 1277.4 47 + 141.07 7442.5 276 + 142.078 8576.2 318 + 143.0857 12476.8 463 + 145.0649 1746.8 64 + 145.1014 9203.3 342 + 146.073 1335.9 49 + 147.0805 3515.9 130 + 149.0965 2043.1 75 + 153.0705 3044.6 113 + 154.078 3962.5 147 + 155.0857 10920.6 406 + 156.0935 4362.8 162 + 157.1015 9722.7 361 + 158.0725 1889.6 70 + 159.0806 2430.8 90 + 159.1169 3898 144 + 161.0965 2177.7 80 + 163.1118 1954.7 72 + 165.0698 4360.2 162 + 166.0779 2827.3 105 + 167.0857 5511.9 204 + 168.0938 2670.8 99 + 169.1016 10048.7 373 + 170.1093 1869.6 69 + 171.1172 3456.4 128 + 173.0964 3347.9 124 + 179.0857 3490.6 129 + 180.0938 2657.6 98 + 181.1015 6240.4 232 + 182.1088 2594.5 96 + 183.117 4799.5 178 + 185.0969 1186.7 44 + 192.094 1314.4 48 + 193.1015 2498 92 + 194.1097 1610.9 59 + 195.1173 4787.9 178 + 199.1121 2093.2 77 + 200.119 1431.7 53 + 207.1168 1911.7 71 + 209.1327 2986.7 111 + 211.1118 1183.8 44 + 211.1483 1276.5 47 + 213.1277 3717.3 138 + 214.1343 1383.9 51 + 225.1274 1456.4 54 + 227.1427 1110.3 41 +// diff --git a/UFZ/MSBNK-UFZ-WANA227611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA227611C9CFPH.txt new file mode 100644 index 00000000000..95ecbbb3223 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA227611C9CFPH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA227611C9CFPH +RECORD_TITLE: Tetracain; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tetracain +CH$NAME: Tetracaine +CH$NAME: 2-(dimethylamino)ethyl 4-(butylamino)benzoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H24N2O2 +CH$EXACT_MASS: 264.183778008 +CH$SMILES: CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C +CH$IUPAC: InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3 +CH$LINK: CAS 94-24-6 +CH$LINK: CHEBI 9468 +CH$LINK: KEGG D00551 +CH$LINK: PUBCHEM CID:5411 +CH$LINK: INCHIKEY GKCBAIGFKIBETG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5218 +CH$LINK: COMPTOX DTXSID1043883 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.265 min +MS$FOCUSED_ION: BASE_PEAK 265.1919 +MS$FOCUSED_ION: PRECURSOR_M/Z 265.1911 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 39481968 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-2900000000-2f7696e83e3f556c9bfc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0807 C4H10N+ 1 72.0808 -1.37 + 176.107 C11H14NO+ 1 176.107 0.32 + 220.1333 C13H18NO2+ 1 220.1332 0.43 + 265.1911 C15H25N2O2+ 1 265.1911 0.15 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 72.0807 1855529.2 234 + 176.107 7903034.5 999 + 220.1333 713576.1 90 + 265.1911 22333.2 2 +// diff --git a/UFZ/MSBNK-UFZ-WANA227613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA227613D9F1PH.txt new file mode 100644 index 00000000000..b2eabcec79f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA227613D9F1PH.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UFZ-WANA227613D9F1PH +RECORD_TITLE: Tetracain; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tetracain +CH$NAME: Tetracaine +CH$NAME: 2-(dimethylamino)ethyl 4-(butylamino)benzoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H24N2O2 +CH$EXACT_MASS: 264.183778008 +CH$SMILES: CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C +CH$IUPAC: InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3 +CH$LINK: CAS 94-24-6 +CH$LINK: CHEBI 9468 +CH$LINK: KEGG D00551 +CH$LINK: PUBCHEM CID:5411 +CH$LINK: INCHIKEY GKCBAIGFKIBETG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5218 +CH$LINK: COMPTOX DTXSID1043883 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.265 min +MS$FOCUSED_ION: BASE_PEAK 265.1919 +MS$FOCUSED_ION: PRECURSOR_M/Z 265.1911 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 39481968 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-2900000000-d873a3b33183202ada99 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.065 C4H8N+ 1 70.0651 -1.84 + 72.0807 C4H10N+ 1 72.0808 -1.27 + 92.0498 C6H6N+ 1 92.0495 3.29 + 120.0444 C7H6NO+ 1 120.0444 -0.23 + 148.1124 C10H14N+ 1 148.1121 1.94 + 176.1071 C11H14NO+ 1 176.107 0.4 + 220.1333 C13H18NO2+ 1 220.1332 0.43 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 70.065 5533.1 1 + 72.0807 1398777.2 270 + 92.0498 6096.3 1 + 120.0444 13603.1 2 + 148.1124 6208.7 1 + 176.1071 5164796 999 + 220.1333 477133.4 92 +// diff --git a/UFZ/MSBNK-UFZ-WANA2276155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2276155BE0PH.txt new file mode 100644 index 00000000000..0d1720b07f3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2276155BE0PH.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UFZ-WANA2276155BE0PH +RECORD_TITLE: Tetracain; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tetracain +CH$NAME: Tetracaine +CH$NAME: 2-(dimethylamino)ethyl 4-(butylamino)benzoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H24N2O2 +CH$EXACT_MASS: 264.183778008 +CH$SMILES: CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C +CH$IUPAC: InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3 +CH$LINK: CAS 94-24-6 +CH$LINK: CHEBI 9468 +CH$LINK: KEGG D00551 +CH$LINK: PUBCHEM CID:5411 +CH$LINK: INCHIKEY GKCBAIGFKIBETG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5218 +CH$LINK: COMPTOX DTXSID1043883 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.265 min +MS$FOCUSED_ION: BASE_PEAK 265.1919 +MS$FOCUSED_ION: PRECURSOR_M/Z 265.1911 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 39481968 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-2900000000-021de3fa458981e20fa7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 -0.64 + 72.0807 C4H10N+ 1 72.0808 -1.27 + 92.0495 C6H6N+ 1 92.0495 0.63 + 120.0444 C7H6NO+ 1 120.0444 0.28 + 148.1121 C10H14N+ 1 148.1121 0.5 + 176.107 C11H14NO+ 1 176.107 0.32 + 220.1333 C13H18NO2+ 1 220.1332 0.43 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 70.0651 10219 2 + 72.0807 1081757.8 289 + 92.0495 49450.9 13 + 120.0444 83182.8 22 + 148.1121 34703.6 9 + 176.107 3727509.2 999 + 220.1333 255085.8 68 +// diff --git a/UFZ/MSBNK-UFZ-WANA2276213166PH.txt b/UFZ/MSBNK-UFZ-WANA2276213166PH.txt new file mode 100644 index 00000000000..340e51d0551 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2276213166PH.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-UFZ-WANA2276213166PH +RECORD_TITLE: Tetracain; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tetracain +CH$NAME: Tetracaine +CH$NAME: 2-(dimethylamino)ethyl 4-(butylamino)benzoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H24N2O2 +CH$EXACT_MASS: 264.183778008 +CH$SMILES: CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C +CH$IUPAC: InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3 +CH$LINK: CAS 94-24-6 +CH$LINK: CHEBI 9468 +CH$LINK: KEGG D00551 +CH$LINK: PUBCHEM CID:5411 +CH$LINK: INCHIKEY GKCBAIGFKIBETG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5218 +CH$LINK: COMPTOX DTXSID1043883 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.272 min +MS$FOCUSED_ION: BASE_PEAK 265.1919 +MS$FOCUSED_ION: PRECURSOR_M/Z 265.1911 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 38824324 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-3900000000-9a8ca011428ab920d7da +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -4.07 + 65.0384 C5H5+ 1 65.0386 -2.32 + 70.0651 C4H8N+ 1 70.0651 -0.97 + 72.0807 C4H10N+ 1 72.0808 -1.7 + 79.0542 C6H7+ 1 79.0542 -0.74 + 91.0539 C7H7+ 1 91.0542 -3.17 + 92.0495 C6H6N+ 1 92.0495 -0.05 + 94.0652 C6H8N+ 1 94.0651 0.59 + 105.0573 C7H7N+ 1 105.0573 0.09 + 106.0651 C7H8N+ 1 106.0651 -0.41 + 110.06 C6H8NO+ 1 110.06 -0.61 + 118.0651 C8H8N+ 1 118.0651 0.02 + 119.0729 C8H9N+ 1 119.073 -0.37 + 120.0444 C7H6NO+ 1 120.0444 -0.23 + 131.0855 C10H11+ 1 131.0855 -0.2 + 133.0885 C9H11N+ 1 133.0886 -0.39 + 148.1121 C10H14N+ 1 148.1121 0.11 + 176.107 C11H14NO+ 1 176.107 0.02 + 220.1333 C13H18NO2+ 1 220.1332 0.35 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 57.0696 29045.9 2 + 65.0384 61456 5 + 70.0651 72953.6 6 + 72.0807 3794904 334 + 79.0542 41207.2 3 + 91.0539 27500.3 2 + 92.0495 795139.9 70 + 94.0652 21459.5 1 + 105.0573 217663.6 19 + 106.0651 227996.3 20 + 110.06 66146.7 5 + 118.0651 29567 2 + 119.0729 34169.1 3 + 120.0444 898079.6 79 + 131.0855 17251.8 1 + 133.0885 30364 2 + 148.1121 184432.9 16 + 176.107 11340719 999 + 220.1333 399556.2 35 +// diff --git a/UFZ/MSBNK-UFZ-WANA2276237762PH.txt b/UFZ/MSBNK-UFZ-WANA2276237762PH.txt new file mode 100644 index 00000000000..c89c5fa182f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2276237762PH.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-UFZ-WANA2276237762PH +RECORD_TITLE: Tetracain; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tetracain +CH$NAME: Tetracaine +CH$NAME: 2-(dimethylamino)ethyl 4-(butylamino)benzoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H24N2O2 +CH$EXACT_MASS: 264.183778008 +CH$SMILES: CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C +CH$IUPAC: InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3 +CH$LINK: CAS 94-24-6 +CH$LINK: CHEBI 9468 +CH$LINK: KEGG D00551 +CH$LINK: PUBCHEM CID:5411 +CH$LINK: INCHIKEY GKCBAIGFKIBETG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5218 +CH$LINK: COMPTOX DTXSID1043883 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.272 min +MS$FOCUSED_ION: BASE_PEAK 265.1919 +MS$FOCUSED_ION: PRECURSOR_M/Z 265.1911 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 38824324 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00b9-5900000000-3874de4ff2f9e4a95299 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -4.65 + 56.0493 C3H6N+ 1 56.0495 -3.59 + 57.057 C3H7N+ 1 57.0573 -4.56 + 57.0697 C4H9+ 1 57.0699 -3.67 + 65.0384 C5H5+ 1 65.0386 -2.32 + 70.065 C4H8N+ 1 70.0651 -1.84 + 72.0807 C4H10N+ 1 72.0808 -1.49 + 79.0542 C6H7+ 1 79.0542 -0.84 + 91.0543 C7H7+ 1 91.0542 0.27 + 92.0495 C6H6N+ 1 92.0495 0.12 + 93.0573 C6H7N+ 1 93.0573 -0.13 + 93.0698 C7H9+ 1 93.0699 -0.33 + 94.0651 C6H8N+ 1 94.0651 0.1 + 105.0573 C7H7N+ 1 105.0573 0.09 + 106.0651 C7H8N+ 1 106.0651 -0.13 + 110.06 C6H8NO+ 1 110.06 0.02 + 118.0651 C8H8N+ 1 118.0651 0.02 + 119.0729 C8H9N+ 1 119.073 -0.05 + 119.0856 C9H11+ 1 119.0855 0.44 + 120.0444 C7H6NO+ 1 120.0444 -0.11 + 131.0854 C10H11+ 1 131.0855 -1.01 + 132.0808 C9H10N+ 1 132.0808 0.52 + 133.0521 C8H7NO+ 1 133.0522 -0.56 + 133.0885 C9H11N+ 1 133.0886 -0.62 + 146.0961 C10H12N+ 1 146.0964 -2.29 + 148.1121 C10H14N+ 1 148.1121 0.42 + 176.107 C11H14NO+ 1 176.107 0.2 + 220.1332 C13H18NO2+ 1 220.1332 0.01 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 55.054 8453.6 2 + 56.0493 12372.3 2 + 57.057 9844.4 2 + 57.0697 62594.3 14 + 65.0384 94263 22 + 70.065 74343.9 17 + 72.0807 2014580.9 478 + 79.0542 45860.8 10 + 91.0543 33115.3 7 + 92.0495 1024924.9 243 + 93.0573 16127.5 3 + 93.0698 11238.3 2 + 94.0651 37699 8 + 105.0573 353872 84 + 106.0651 241362.2 57 + 110.06 80736.7 19 + 118.0651 51595.1 12 + 119.0729 51836.6 12 + 119.0856 10225 2 + 120.0444 929566.1 220 + 131.0854 16211.6 3 + 132.0808 11061.6 2 + 133.0521 9859.3 2 + 133.0885 40751.3 9 + 146.0961 6578.5 1 + 148.1121 131403 31 + 176.107 4203422 999 + 220.1332 67699.4 16 +// diff --git a/UFZ/MSBNK-UFZ-WANA227625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA227625AF82PH.txt new file mode 100644 index 00000000000..9bc2fe55e97 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA227625AF82PH.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-UFZ-WANA227625AF82PH +RECORD_TITLE: Tetracain; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tetracain +CH$NAME: Tetracaine +CH$NAME: 2-(dimethylamino)ethyl 4-(butylamino)benzoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H24N2O2 +CH$EXACT_MASS: 264.183778008 +CH$SMILES: CCCCNC1=CC=C(C=C1)C(=O)OCCN(C)C +CH$IUPAC: InChI=1S/C15H24N2O2/c1-4-5-10-16-14-8-6-13(7-9-14)15(18)19-12-11-17(2)3/h6-9,16H,4-5,10-12H2,1-3H3 +CH$LINK: CAS 94-24-6 +CH$LINK: CHEBI 9468 +CH$LINK: KEGG D00551 +CH$LINK: PUBCHEM CID:5411 +CH$LINK: INCHIKEY GKCBAIGFKIBETG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5218 +CH$LINK: COMPTOX DTXSID1043883 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.272 min +MS$FOCUSED_ION: BASE_PEAK 265.1919 +MS$FOCUSED_ION: PRECURSOR_M/Z 265.1911 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 38824324 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00fu-7900000000-5cc6a78a9b19d9fb0221 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -3.41 + 56.0493 C3H6N+ 1 56.0495 -3.52 + 57.0571 C3H7N+ 1 57.0573 -4.16 + 57.0697 C4H9+ 1 57.0699 -3.67 + 65.0384 C5H5+ 1 65.0386 -2.09 + 70.065 C4H8N+ 1 70.0651 -1.3 + 72.0807 C4H10N+ 1 72.0808 -1.07 + 79.0542 C6H7+ 1 79.0542 -0.26 + 91.0544 C7H7+ 1 91.0542 1.44 + 92.0495 C6H6N+ 1 92.0495 0.45 + 93.0572 C6H7N+ 1 93.0573 -0.79 + 93.0698 C7H9+ 1 93.0699 -0.98 + 94.0651 C6H8N+ 1 94.0651 0.1 + 105.0573 C7H7N+ 1 105.0573 0.46 + 106.0652 C7H8N+ 1 106.0651 0.38 + 110.0601 C6H8NO+ 1 110.06 0.36 + 118.0652 C8H8N+ 1 118.0651 0.41 + 119.073 C8H9N+ 1 119.073 0.53 + 119.0856 C9H11+ 1 119.0855 0.89 + 120.0444 C7H6NO+ 1 120.0444 0.28 + 131.0857 C10H11+ 1 131.0855 1.32 + 132.0811 C9H10N+ 1 132.0808 2.26 + 133.0521 C8H7NO+ 1 133.0522 -0.9 + 133.0887 C9H11N+ 1 133.0886 0.75 + 146.0963 C10H12N+ 1 146.0964 -1.14 + 148.1122 C10H14N+ 1 148.1121 0.62 + 176.1071 C11H14NO+ 1 176.107 0.63 + 220.1332 C13H18NO2+ 1 220.1332 -0.06 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 55.054 6790.7 4 + 56.0493 13708.7 9 + 57.0571 14630.2 9 + 57.0697 67081.8 45 + 65.0384 125461.4 84 + 70.065 68578.9 46 + 72.0807 1216943.9 819 + 79.0542 37406.4 25 + 91.0544 29911.1 20 + 92.0495 952977.6 641 + 93.0572 14032.3 9 + 93.0698 10375.9 6 + 94.0651 21227.2 14 + 105.0573 386428.7 260 + 106.0652 168307.9 113 + 110.0601 76882.1 51 + 118.0652 52580.9 35 + 119.073 39037.7 26 + 119.0856 6978.4 4 + 120.0444 685056 461 + 131.0857 8290.1 5 + 132.0811 15815.5 10 + 133.0521 7873.3 5 + 133.0887 28174.3 18 + 146.0963 6310.3 4 + 148.1122 59862.7 40 + 176.1071 1483406.9 999 + 220.1332 11290.8 7 +// diff --git a/UFZ/MSBNK-UFZ-WANA228411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA228411C9CFPH.txt new file mode 100644 index 00000000000..6d25f7363ef --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA228411C9CFPH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA228411C9CFPH +RECORD_TITLE: 2-Oxindole; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Oxindole +CH$NAME: Oxindole +CH$NAME: 1,3-dihydroindol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H7NO +CH$EXACT_MASS: 133.052763844 +CH$SMILES: O=C1CC2=CC=CC=C2N1 +CH$IUPAC: InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10) +CH$LINK: CAS 59-48-3 +CH$LINK: CHEBI 31697 +CH$LINK: KEGG C12312 +CH$LINK: PUBCHEM CID:321710 +CH$LINK: INCHIKEY JYGFTBXVXVMTGB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 284794 +CH$LINK: COMPTOX DTXSID80870389 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.332 min +MS$FOCUSED_ION: BASE_PEAK 134.0601 +MS$FOCUSED_ION: PRECURSOR_M/Z 134.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5987429 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-cf4b01b1a47c64514f34 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0542 C6H7+ 1 79.0542 -0.9 + 105.0336 C7H5O+ 1 105.0335 0.6 + 106.065 C7H8N+ 1 106.0651 -1.34 + 134.0598 C8H8NO+ 1 134.06 -1.48 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 79.0542 3643.6 1 + 105.0336 2231 1 + 106.065 43051 19 + 134.0598 2163314 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA228413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA228413D9F1PH.txt new file mode 100644 index 00000000000..a2911d9e114 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA228413D9F1PH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA228413D9F1PH +RECORD_TITLE: 2-Oxindole; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Oxindole +CH$NAME: Oxindole +CH$NAME: 1,3-dihydroindol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H7NO +CH$EXACT_MASS: 133.052763844 +CH$SMILES: O=C1CC2=CC=CC=C2N1 +CH$IUPAC: InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10) +CH$LINK: CAS 59-48-3 +CH$LINK: CHEBI 31697 +CH$LINK: KEGG C12312 +CH$LINK: PUBCHEM CID:321710 +CH$LINK: INCHIKEY JYGFTBXVXVMTGB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 284794 +CH$LINK: COMPTOX DTXSID80870389 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.332 min +MS$FOCUSED_ION: BASE_PEAK 134.0601 +MS$FOCUSED_ION: PRECURSOR_M/Z 134.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5987429 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-9fe8e01e1fadbf1f4402 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.054 C6H7+ 1 79.0542 -3.21 + 105.0332 C7H5O+ 1 105.0335 -2.38 + 106.0649 C7H8N+ 1 106.0651 -2.56 + 107.0488 C7H7O+ 1 107.0491 -3.06 + 116.0492 C8H6N+ 1 116.0495 -1.96 + 134.0597 C8H8NO+ 1 134.06 -2.62 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 79.054 18078.4 8 + 105.0332 19495.6 8 + 106.0649 168663.9 77 + 107.0488 4183.9 1 + 116.0492 4673.6 2 + 134.0597 2179761.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2284155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2284155BE0PH.txt new file mode 100644 index 00000000000..980b92bb3ef --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2284155BE0PH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA2284155BE0PH +RECORD_TITLE: 2-Oxindole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Oxindole +CH$NAME: Oxindole +CH$NAME: 1,3-dihydroindol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H7NO +CH$EXACT_MASS: 133.052763844 +CH$SMILES: O=C1CC2=CC=CC=C2N1 +CH$IUPAC: InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10) +CH$LINK: CAS 59-48-3 +CH$LINK: CHEBI 31697 +CH$LINK: KEGG C12312 +CH$LINK: PUBCHEM CID:321710 +CH$LINK: INCHIKEY JYGFTBXVXVMTGB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 284794 +CH$LINK: COMPTOX DTXSID80870389 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.332 min +MS$FOCUSED_ION: BASE_PEAK 134.0601 +MS$FOCUSED_ION: PRECURSOR_M/Z 134.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5987429 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-ba2df60e819ceb851a8e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0541 C6H7+ 1 79.0542 -1.09 + 105.0335 C7H5O+ 1 105.0335 -0.05 + 106.0651 C7H8N+ 1 106.0651 -0.69 + 107.049 C7H7O+ 1 107.0491 -0.92 + 116.0493 C8H6N+ 1 116.0495 -1.24 + 134.0599 C8H8NO+ 1 134.06 -0.8 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 79.0541 61508.8 33 + 105.0335 67607.8 36 + 106.0651 345428.8 187 + 107.049 12926.9 7 + 116.0493 12499.5 6 + 134.0599 1837429.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2284213166PH.txt b/UFZ/MSBNK-UFZ-WANA2284213166PH.txt new file mode 100644 index 00000000000..fad5ad328d9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2284213166PH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA2284213166PH +RECORD_TITLE: 2-Oxindole; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Oxindole +CH$NAME: Oxindole +CH$NAME: 1,3-dihydroindol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H7NO +CH$EXACT_MASS: 133.052763844 +CH$SMILES: O=C1CC2=CC=CC=C2N1 +CH$IUPAC: InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10) +CH$LINK: CAS 59-48-3 +CH$LINK: CHEBI 31697 +CH$LINK: KEGG C12312 +CH$LINK: PUBCHEM CID:321710 +CH$LINK: INCHIKEY JYGFTBXVXVMTGB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 284794 +CH$LINK: COMPTOX DTXSID80870389 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.361 min +MS$FOCUSED_ION: BASE_PEAK 134.06 +MS$FOCUSED_ION: PRECURSOR_M/Z 134.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6024041.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-053r-0900000000-c890c20d613a878b67f9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0383 C6H5+ 1 77.0386 -3.28 + 79.054 C6H7+ 1 79.0542 -3.44 + 91.0538 C7H7+ 1 91.0542 -4.51 + 105.0333 C7H5O+ 1 105.0335 -2.18 + 106.0648 C7H8N+ 1 106.0651 -3.08 + 107.0488 C7H7O+ 1 107.0491 -3.64 + 116.0492 C8H6N+ 1 116.0495 -2.74 + 117.057 C8H7N+ 1 117.0573 -2.26 + 133.052 C8H7NO+ 1 133.0522 -1.7 + 134.0596 C8H8NO+ 1 134.06 -3.05 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 77.0383 5897.2 3 + 79.054 144778.1 88 + 91.0538 3682.7 2 + 105.0333 187763.6 114 + 106.0648 633865.9 386 + 107.0488 30798.7 18 + 116.0492 35386.4 21 + 117.057 4358.9 2 + 133.052 6218.8 3 + 134.0596 1639660.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2284237762PH.txt b/UFZ/MSBNK-UFZ-WANA2284237762PH.txt new file mode 100644 index 00000000000..eb8708c8ebd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2284237762PH.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-UFZ-WANA2284237762PH +RECORD_TITLE: 2-Oxindole; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Oxindole +CH$NAME: Oxindole +CH$NAME: 1,3-dihydroindol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H7NO +CH$EXACT_MASS: 133.052763844 +CH$SMILES: O=C1CC2=CC=CC=C2N1 +CH$IUPAC: InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10) +CH$LINK: CAS 59-48-3 +CH$LINK: CHEBI 31697 +CH$LINK: KEGG C12312 +CH$LINK: PUBCHEM CID:321710 +CH$LINK: INCHIKEY JYGFTBXVXVMTGB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 284794 +CH$LINK: COMPTOX DTXSID80870389 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.361 min +MS$FOCUSED_ION: BASE_PEAK 134.06 +MS$FOCUSED_ION: PRECURSOR_M/Z 134.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6024041.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-053r-1900000000-b54f69b59e1052ebaef4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0384 C6H5+ 1 77.0386 -2.49 + 79.054 C6H7+ 1 79.0542 -2.48 + 89.0384 C7H5+ 1 89.0386 -1.85 + 91.054 C7H7+ 1 91.0542 -2.5 + 95.0489 C6H7O+ 1 95.0491 -2.25 + 105.0334 C7H5O+ 1 105.0335 -1.09 + 106.0649 C7H8N+ 1 106.0651 -2.29 + 107.0488 C7H7O+ 1 107.0491 -2.85 + 116.0492 C8H6N+ 1 116.0495 -1.95 + 117.057 C8H7N+ 1 117.0573 -2.65 + 133.0521 C8H7NO+ 1 133.0522 -0.56 + 134.0598 C8H8NO+ 1 134.06 -2.14 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 77.0384 18514.9 15 + 79.054 257464.7 213 + 89.0384 3806 3 + 91.054 6109.8 5 + 95.0489 2657.7 2 + 105.0334 316932 263 + 106.0649 758230.1 630 + 107.0488 40580.7 33 + 116.0492 59467.4 49 + 117.057 8929.6 7 + 133.0521 12583.4 10 + 134.0598 1201953.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA228425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA228425AF82PH.txt new file mode 100644 index 00000000000..f0dcf511386 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA228425AF82PH.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-UFZ-WANA228425AF82PH +RECORD_TITLE: 2-Oxindole; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Oxindole +CH$NAME: Oxindole +CH$NAME: 1,3-dihydroindol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H7NO +CH$EXACT_MASS: 133.052763844 +CH$SMILES: O=C1CC2=CC=CC=C2N1 +CH$IUPAC: InChI=1S/C8H7NO/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10) +CH$LINK: CAS 59-48-3 +CH$LINK: CHEBI 31697 +CH$LINK: KEGG C12312 +CH$LINK: PUBCHEM CID:321710 +CH$LINK: INCHIKEY JYGFTBXVXVMTGB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 284794 +CH$LINK: COMPTOX DTXSID80870389 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 4.361 min +MS$FOCUSED_ION: BASE_PEAK 134.06 +MS$FOCUSED_ION: PRECURSOR_M/Z 134.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6024041.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a59-1900000000-b59eb84a8ff4dce01e82 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0384 C6H5+ 1 77.0386 -2.49 + 79.054 C6H7+ 1 79.0542 -2.48 + 89.0384 C7H5+ 1 89.0386 -1.76 + 91.054 C7H7+ 1 91.0542 -2.41 + 95.049 C6H7O+ 1 95.0491 -1.05 + 105.0334 C7H5O+ 1 105.0335 -1.16 + 106.0649 C7H8N+ 1 106.0651 -2.43 + 107.0488 C7H7O+ 1 107.0491 -2.85 + 116.0492 C8H6N+ 1 116.0495 -1.95 + 117.0571 C8H7N+ 1 117.0573 -1.87 + 133.052 C8H7NO+ 1 133.0522 -1.25 + 134.0598 C8H8NO+ 1 134.06 -2.03 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 77.0384 46163.1 63 + 79.054 348203.5 480 + 89.0384 10632.7 14 + 91.054 6451.1 8 + 95.049 7390.9 10 + 105.0334 367483.9 506 + 106.0649 712744 983 + 107.0488 40247.4 55 + 116.0492 73479.4 101 + 117.0571 15282.1 21 + 133.052 17622.8 24 + 134.0598 724294.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2288213166PH.txt b/UFZ/MSBNK-UFZ-WANA2288213166PH.txt new file mode 100644 index 00000000000..9ae527fe5ea --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2288213166PH.txt @@ -0,0 +1,234 @@ +ACCESSION: MSBNK-UFZ-WANA2288213166PH +RECORD_TITLE: Hydrocortisonacetate; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Hydrocortisonacetate +CH$NAME: Hydrocortisone acetate +CH$NAME: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H32O6 +CH$EXACT_MASS: 404.219888744 +CH$SMILES: [H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C +CH$IUPAC: InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 +CH$LINK: CAS 50-03-3 +CH$LINK: CHEBI 17609 +CH$LINK: KEGG D00165 +CH$LINK: LIPIDMAPS LMST02030093 +CH$LINK: PUBCHEM CID:5744 +CH$LINK: INCHIKEY ALEXXDVDDISNDU-JZYPGELDSA-N +CH$LINK: CHEMSPIDER 5542 +CH$LINK: COMPTOX DTXSID20962156 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.716 min +MS$FOCUSED_ION: BASE_PEAK 271.1695 +MS$FOCUSED_ION: PRECURSOR_M/Z 405.2272 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5960715 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05fs-1900000000-32afc51ea498cafdd516 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -3.95 + 69.0332 C4H5O+ 1 69.0335 -4.49 + 69.0696 C5H9+ 1 69.0699 -4.72 + 77.0383 C6H5+ 1 77.0386 -4.17 + 79.054 C6H7+ 1 79.0542 -3.06 + 81.0697 C6H9+ 1 81.0699 -2.38 + 83.0489 C5H7O+ 1 83.0491 -2.75 + 91.054 C7H7+ 1 91.0542 -2.24 + 93.0697 C7H9+ 1 93.0699 -1.72 + 95.0491 C6H7O+ 1 95.0491 -0.65 + 95.0853 C7H11+ 1 95.0855 -1.86 + 97.0646 C6H9O+ 1 97.0648 -1.91 + 99.044 C5H7O2+ 1 99.0441 -0.65 + 105.0697 C8H9+ 1 105.0699 -1.82 + 107.049 C7H7O+ 1 107.0491 -1.57 + 107.0853 C8H11+ 1 107.0855 -2.01 + 109.0646 C7H9O+ 1 109.0648 -2.04 + 117.0696 C9H9+ 1 117.0699 -2.09 + 119.0853 C9H11+ 1 119.0855 -1.74 + 121.0646 C8H9O+ 1 121.0648 -1.96 + 121.1009 C9H13+ 1 121.1012 -2.66 + 123.0802 C8H11O+ 1 123.0804 -2.24 + 128.0618 C10H8+ 1 128.0621 -2.35 + 129.0696 C10H9+ 1 129.0699 -2.33 + 130.0775 C10H10+ 1 130.0777 -1.84 + 131.0853 C10H11+ 1 131.0855 -2.06 + 133.0646 C9H9O+ 1 133.0648 -1.73 + 133.101 C10H13+ 1 133.1012 -1.22 + 135.0802 C9H11O+ 1 135.0804 -2.14 + 141.0695 C11H9+ 1 141.0699 -2.81 + 142.0775 C11H10+ 1 142.0777 -1.72 + 143.0852 C11H11+ 1 143.0855 -2.03 + 144.0934 C11H12+ 1 144.0934 0.09 + 145.0648 C10H9O+ 1 145.0648 0.05 + 145.1009 C11H13+ 1 145.1012 -1.7 + 147.0804 C10H11O+ 1 147.0804 -0.37 + 147.1165 C11H15+ 1 147.1168 -1.98 + 149.0958 C10H13O+ 1 149.0961 -1.8 + 154.0772 C12H10+ 1 154.0777 -3.54 + 155.0852 C12H11+ 1 155.0855 -1.95 + 156.0932 C12H12+ 1 156.0934 -1.16 + 157.1009 C12H13+ 1 157.1012 -1.74 + 159.0801 C11H11O+ 1 159.0804 -1.87 + 159.1165 C12H15+ 1 159.1168 -2.21 + 161.0959 C11H13O+ 1 161.0961 -0.9 + 163.1114 C11H15O+ 1 163.1117 -1.81 + 165.0695 C13H9+ 1 165.0699 -2.21 + 166.0771 C13H10+ 1 166.0777 -3.57 + 167.0851 C13H11+ 1 167.0855 -2.72 + 168.0928 C13H12+ 1 168.0934 -3.34 + 169.1009 C13H13+ 1 169.1012 -1.78 + 171.0804 C12H11O+ 1 171.0804 0 + 171.1165 C13H15+ 1 171.1168 -1.75 + 173.0958 C12H13O+ 1 173.0961 -1.41 + 173.1323 C13H17+ 1 173.1325 -1.19 + 174.1045 C12H14O+ 1 174.1039 3.07 + 175.1117 C12H15O+ 1 175.1117 -0.26 + 179.0851 C14H11+ 1 179.0855 -2.44 + 180.0927 C14H12+ 1 180.0934 -3.78 + 181.1008 C14H13+ 1 181.1012 -1.81 + 182.1085 C14H14+ 1 182.109 -2.81 + 183.1165 C14H15+ 1 183.1168 -1.78 + 185.0957 C13H13O+ 1 185.0961 -1.87 + 185.1324 C14H17+ 1 185.1325 -0.68 + 187.111 C13H15O+ 1 187.1117 -3.72 + 189.1266 C13H17O+ 1 189.1274 -4.39 + 192.093 C15H12+ 1 192.0934 -1.74 + 193.101 C15H13+ 1 193.1012 -0.94 + 194.109 C15H14+ 1 194.109 0.02 + 195.1165 C15H15+ 1 195.1168 -1.85 + 197.0953 C14H13O+ 1 197.0961 -4.03 + 197.1323 C15H17+ 1 197.1325 -1.13 + 199.1112 C14H15O+ 1 199.1117 -2.59 + 199.1478 C15H19+ 1 199.1481 -1.64 + 201.127 C14H17O+ 1 201.1274 -1.87 + 205.1005 C16H13+ 1 205.1012 -3.26 + 206.1094 C16H14+ 1 206.109 2.17 + 207.1168 C16H15+ 1 207.1168 -0.12 + 208.1239 C16H16+ 1 208.1247 -3.85 + 209.1319 C16H17+ 1 209.1325 -2.73 + 211.1113 C15H15O+ 1 211.1117 -2.22 + 211.1479 C16H19+ 1 211.1481 -1.03 + 213.1271 C15H17O+ 1 213.1274 -1.32 + 219.1166 C17H15+ 1 219.1168 -1.01 + 221.1319 C17H17+ 1 221.1325 -2.71 + 223.1125 C16H15O+ 1 223.1117 3.52 + 223.148 C17H19+ 1 223.1481 -0.62 + 225.1276 C16H17O+ 1 225.1274 1 + 226.135 C16H18O+ 1 226.1352 -1.09 + 227.1434 C16H19O+ 1 227.143 1.47 + 239.1424 C17H19O+ 1 239.143 -2.56 + 241.1584 C17H21O+ 1 241.1587 -1.07 + 253.1583 C18H21O+ 1 253.1587 -1.71 +PK$NUM_PEAK: 93 +PK$PEAK: m/z int. rel.int. + 67.054 4901.5 75 + 69.0332 1952.3 30 + 69.0696 3306 51 + 77.0383 1495.3 23 + 79.054 9717.5 150 + 81.0697 12986.8 201 + 83.0489 8418.3 130 + 91.054 13506.2 209 + 93.0697 16575.9 256 + 95.0491 2447.7 37 + 95.0853 9606.7 148 + 97.0646 39566 613 + 99.044 3731.3 57 + 105.0697 28442 440 + 107.049 4074.7 63 + 107.0853 13423 208 + 109.0646 24739 383 + 117.0696 10799.4 167 + 119.0853 34997.1 542 + 121.0646 64442.1 999 + 121.1009 3305.3 51 + 123.0802 21727 336 + 128.0618 4290.8 66 + 129.0696 11450.2 177 + 130.0775 1671.9 25 + 131.0853 21420 332 + 133.0646 4996.8 77 + 133.101 11292 175 + 135.0802 9286.4 143 + 141.0695 7792.3 120 + 142.0775 5510.5 85 + 143.0852 24866.6 385 + 144.0934 1979.8 30 + 145.0648 3439.8 53 + 145.1009 25589.2 396 + 147.0804 8420.5 130 + 147.1165 10160.9 157 + 149.0958 4349.1 67 + 154.0772 4349.7 67 + 155.0852 12749 197 + 156.0932 3393.9 52 + 157.1009 20270.1 314 + 159.0801 6423.1 99 + 159.1165 15694.1 243 + 161.0959 7097 110 + 163.1114 20176.5 312 + 165.0695 3014.4 46 + 166.0771 1540.4 23 + 167.0851 6497.2 100 + 168.0928 3286.5 50 + 169.1009 16153.4 250 + 171.0804 4511 69 + 171.1165 10244.4 158 + 173.0958 8496.9 131 + 173.1323 3086.1 47 + 174.1045 1180.9 18 + 175.1117 5485.9 85 + 179.0851 2969.9 46 + 180.0927 2490.1 38 + 181.1008 7598.9 117 + 182.1085 2335.8 36 + 183.1165 13456.7 208 + 185.0957 4946.7 76 + 185.1324 7630.1 118 + 187.111 5103.9 79 + 189.1266 2477.8 38 + 192.093 2109.5 32 + 193.101 4047.9 62 + 194.109 2748.1 42 + 195.1165 7999.4 124 + 197.0953 3312.1 51 + 197.1323 6318.8 97 + 199.1112 4090.9 63 + 199.1478 3907.2 60 + 201.127 2229.3 34 + 205.1005 1997.4 30 + 206.1094 1799.9 27 + 207.1168 4323.4 67 + 208.1239 2151.9 33 + 209.1319 5038.6 78 + 211.1113 3621.9 56 + 211.1479 2523.6 39 + 213.1271 6919.9 107 + 219.1166 1628.2 25 + 221.1319 3439.5 53 + 223.1125 1440.6 22 + 223.148 4599.9 71 + 225.1276 2625.1 40 + 226.135 4169 64 + 227.1434 2506.1 38 + 239.1424 2591.8 40 + 241.1584 4069.7 63 + 253.1583 4880.8 75 +// diff --git a/UFZ/MSBNK-UFZ-WANA2288237762PH.txt b/UFZ/MSBNK-UFZ-WANA2288237762PH.txt new file mode 100644 index 00000000000..0eb66ec884e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2288237762PH.txt @@ -0,0 +1,232 @@ +ACCESSION: MSBNK-UFZ-WANA2288237762PH +RECORD_TITLE: Hydrocortisonacetate; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Hydrocortisonacetate +CH$NAME: Hydrocortisone acetate +CH$NAME: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H32O6 +CH$EXACT_MASS: 404.219888744 +CH$SMILES: [H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C +CH$IUPAC: InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 +CH$LINK: CAS 50-03-3 +CH$LINK: CHEBI 17609 +CH$LINK: KEGG D00165 +CH$LINK: LIPIDMAPS LMST02030093 +CH$LINK: PUBCHEM CID:5744 +CH$LINK: INCHIKEY ALEXXDVDDISNDU-JZYPGELDSA-N +CH$LINK: CHEMSPIDER 5542 +CH$LINK: COMPTOX DTXSID20962156 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.716 min +MS$FOCUSED_ION: BASE_PEAK 271.1695 +MS$FOCUSED_ION: PRECURSOR_M/Z 405.2272 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5960715 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05fv-2900000000-62f3ff5ffb3dbbc05e87 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -4.72 + 67.0541 C5H7+ 1 67.0542 -2.47 + 69.0333 C4H5O+ 1 69.0335 -2.5 + 69.0697 C5H9+ 1 69.0699 -2.73 + 77.0386 C6H5+ 1 77.0386 -0.31 + 79.0542 C6H7+ 1 79.0542 -0.94 + 81.0698 C6H9+ 1 81.0699 -0.97 + 83.049 C5H7O+ 1 83.0491 -1.28 + 91.0542 C7H7+ 1 91.0542 -0.48 + 93.0699 C7H9+ 1 93.0699 -0.08 + 95.0491 C6H7O+ 1 95.0491 -0.33 + 95.0855 C7H11+ 1 95.0855 -0.1 + 97.0648 C6H9O+ 1 97.0648 -0.18 + 99.044 C5H7O2+ 1 99.0441 -0.65 + 105.0698 C8H9+ 1 105.0699 -0.44 + 107.0491 C7H7O+ 1 107.0491 -0.72 + 107.0855 C8H11+ 1 107.0855 -0.16 + 109.0648 C7H9O+ 1 109.0648 -0.29 + 115.0543 C9H7+ 1 115.0542 0.33 + 117.0698 C9H9+ 1 117.0699 -0.65 + 119.0855 C9H11+ 1 119.0855 -0.52 + 121.0648 C8H9O+ 1 121.0648 -0.32 + 121.1012 C9H13+ 1 121.1012 0.37 + 123.0804 C8H11O+ 1 123.0804 -0.63 + 128.0618 C10H8+ 1 128.0621 -1.64 + 129.0699 C10H9+ 1 129.0699 -0.2 + 130.0775 C10H10+ 1 130.0777 -1.61 + 131.0855 C10H11+ 1 131.0855 -0.2 + 133.0649 C9H9O+ 1 133.0648 1.03 + 133.1012 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209.0966 1023.9 18 + 209.132 3059.8 54 + 211.1118 3665.1 65 + 211.1483 2074 37 + 213.1274 3670.5 65 + 219.1159 1912 34 + 225.1276 2185.8 39 + 226.1345 2922.6 52 + 239.1442 1169.4 20 + 241.1582 1571.7 28 + 253.1585 4609.7 82 +// diff --git a/UFZ/MSBNK-UFZ-WANA228825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA228825AF82PH.txt new file mode 100644 index 00000000000..d034a28bb08 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA228825AF82PH.txt @@ -0,0 +1,146 @@ +ACCESSION: MSBNK-UFZ-WANA228825AF82PH +RECORD_TITLE: Hydrocortisonacetate; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Hydrocortisonacetate +CH$NAME: Hydrocortisone acetate +CH$NAME: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H32O6 +CH$EXACT_MASS: 404.219888744 +CH$SMILES: [H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])CCC2=CC(=O)CC[C@]12C +CH$IUPAC: InChI=1S/C23H32O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h10,16-18,20,26,28H,4-9,11-12H2,1-3H3/t16-,17-,18-,20+,21-,22-,23-/m0/s1 +CH$LINK: CAS 50-03-3 +CH$LINK: CHEBI 17609 +CH$LINK: KEGG D00165 +CH$LINK: LIPIDMAPS LMST02030093 +CH$LINK: PUBCHEM CID:5744 +CH$LINK: INCHIKEY ALEXXDVDDISNDU-JZYPGELDSA-N +CH$LINK: CHEMSPIDER 5542 +CH$LINK: COMPTOX DTXSID20962156 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.716 min +MS$FOCUSED_ION: BASE_PEAK 271.1695 +MS$FOCUSED_ION: PRECURSOR_M/Z 405.2272 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5960715 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05bf-3900000000-ea744090a0c142f03bd8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -3.96 + 67.0542 C5H7+ 1 67.0542 -0.42 + 79.0545 C6H7+ 1 79.0542 2.83 + 81.07 C6H9+ 1 81.0699 2.04 + 83.0493 C5H7O+ 1 83.0491 2.02 + 91.0545 C7H7+ 1 91.0542 2.78 + 93.0701 C7H9+ 1 93.0699 2.87 + 95.0491 C6H7O+ 1 95.0491 -0.65 + 95.0857 C7H11+ 1 95.0855 1.51 + 97.065 C6H9O+ 1 97.0648 2.57 + 105.0701 C8H9+ 1 105.0699 2.32 + 107.0496 C7H7O+ 1 107.0491 4.56 + 107.0859 C8H11+ 1 107.0855 3.91 + 109.065 C7H9O+ 1 109.0648 2.37 + 115.0544 C9H7+ 1 115.0542 1.79 + 117.0702 C9H9+ 1 117.0699 2.74 + 119.0858 C9H11+ 1 119.0855 2.62 + 121.0651 C8H9O+ 1 121.0648 2.33 + 123.0808 C8H11O+ 1 123.0804 2.66 + 128.0625 C10H8+ 1 128.0621 3.37 + 129.0702 C10H9+ 1 129.0699 2.75 + 130.0781 C10H10+ 1 130.0777 3.32 + 131.0858 C10H11+ 1 131.0855 2.02 + 133.0648 C9H9O+ 1 133.0648 -0.23 + 133.1015 C10H13+ 1 133.1012 2.68 + 141.0702 C11H9+ 1 141.0699 2.39 + 142.0782 C11H10+ 1 142.0777 3.65 + 143.0859 C11H11+ 1 143.0855 2.55 + 144.0934 C11H12+ 1 144.0934 -0.01 + 145.1017 C11H13+ 1 145.1012 3.56 + 147.0805 C10H11O+ 1 147.0804 0.67 + 148.0886 C10H12O+ 1 148.0883 2.31 + 153.0703 C12H9+ 1 153.0699 2.93 + 154.0781 C12H10+ 1 154.0777 2.41 + 155.0857 C12H11+ 1 155.0855 1.3 + 156.0935 C12H12+ 1 156.0934 0.99 + 157.1015 C12H13+ 1 157.1012 2.24 + 163.1122 C11H15O+ 1 163.1117 2.68 + 165.0698 C13H9+ 1 165.0699 -0.36 + 167.0862 C13H11+ 1 167.0855 3.85 + 168.0938 C13H12+ 1 168.0934 2.56 + 169.1016 C13H13+ 1 169.1012 2.64 + 171.1166 C13H15+ 1 171.1168 -1.12 + 179.0857 C14H11+ 1 179.0855 0.8 + 181.1014 C14H13+ 1 181.1012 1.22 + 183.1166 C14H15+ 1 183.1168 -1.03 + 193.1018 C15H13+ 1 193.1012 3.33 + 194.1087 C15H14+ 1 194.109 -1.48 + 213.1278 C15H17O+ 1 213.1274 2.04 +PK$NUM_PEAK: 49 +PK$PEAK: m/z int. rel.int. + 55.054 1286.7 74 + 67.0542 2350.3 136 + 79.0545 6728.5 390 + 81.07 4460 258 + 83.0493 3934.2 228 + 91.0545 12827.9 744 + 93.0701 6485.8 376 + 95.0491 1042 60 + 95.0857 2343.7 135 + 97.065 12862.6 746 + 105.0701 13728.2 796 + 107.0496 1406.4 81 + 107.0859 3508.2 203 + 109.065 6285.1 364 + 115.0544 2858.9 165 + 117.0702 5973 346 + 119.0858 10758.6 624 + 121.0651 17218.9 999 + 123.0808 5885.7 341 + 128.0625 5273.6 305 + 129.0702 7407.8 429 + 130.0781 1798.8 104 + 131.0858 6884.2 399 + 133.0648 1256.2 72 + 133.1015 1681.3 97 + 141.0702 4738.1 274 + 142.0782 3715.4 215 + 143.0859 6492.7 376 + 144.0934 1102.1 63 + 145.1017 4271.3 247 + 147.0805 2223.5 129 + 148.0886 2296.6 133 + 153.0703 2428.9 140 + 154.0781 2350 136 + 155.0857 4158.3 241 + 156.0935 1649.3 95 + 157.1015 4052.1 235 + 163.1122 1377.3 79 + 165.0698 1339.5 77 + 167.0862 2345.4 136 + 168.0938 1740.3 100 + 169.1016 2045 118 + 171.1166 1399.5 81 + 179.0857 1649.9 95 + 181.1014 2736.3 158 + 183.1166 1425.6 82 + 193.1018 2074 120 + 194.1087 1185.5 68 + 213.1278 1128.7 65 +// diff --git a/UFZ/MSBNK-UFZ-WANA232701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA232701AD6CPH.txt new file mode 100644 index 00000000000..9836cc5ce71 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA232701AD6CPH.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-UFZ-WANA232701AD6CPH +RECORD_TITLE: 5-Chlorobenzotriazole; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 5-Chlorobenzotriazole +CH$NAME: 5-chloro-2H-benzotriazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H4ClN3 +CH$EXACT_MASS: 153.009374808 +CH$SMILES: ClC1=CC2=NNN=C2C=C1 +CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) +CH$LINK: CAS 94-97-3 +CH$LINK: PUBCHEM CID:66760 +CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 60126 +CH$LINK: COMPTOX DTXSID0047450 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.269 min +MS$FOCUSED_ION: BASE_PEAK 154.0168 +MS$FOCUSED_ION: PRECURSOR_M/Z 154.0167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12988139 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0900000000-e114dc9d5f29b6c688b1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 154.0163 C6H5ClN3+ 1 154.0167 -2.4 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 154.0163 3950944.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA232703B085PH.txt b/UFZ/MSBNK-UFZ-WANA232703B085PH.txt new file mode 100644 index 00000000000..6c6a87ca923 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA232703B085PH.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-UFZ-WANA232703B085PH +RECORD_TITLE: 5-Chlorobenzotriazole; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 5-Chlorobenzotriazole +CH$NAME: 5-chloro-2H-benzotriazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H4ClN3 +CH$EXACT_MASS: 153.009374808 +CH$SMILES: ClC1=CC2=NNN=C2C=C1 +CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) +CH$LINK: CAS 94-97-3 +CH$LINK: PUBCHEM CID:66760 +CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 60126 +CH$LINK: COMPTOX DTXSID0047450 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.269 min +MS$FOCUSED_ION: BASE_PEAK 154.0168 +MS$FOCUSED_ION: PRECURSOR_M/Z 154.0167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12988139 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0900000000-e114dc9d5f29b6c688b1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 154.0163 C6H5ClN3+ 1 154.0167 -2.2 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 154.0163 5151800 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA232705070APH.txt b/UFZ/MSBNK-UFZ-WANA232705070APH.txt new file mode 100644 index 00000000000..f51859f4f6e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA232705070APH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA232705070APH +RECORD_TITLE: 5-Chlorobenzotriazole; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 5-Chlorobenzotriazole +CH$NAME: 5-chloro-2H-benzotriazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H4ClN3 +CH$EXACT_MASS: 153.009374808 +CH$SMILES: ClC1=CC2=NNN=C2C=C1 +CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) +CH$LINK: CAS 94-97-3 +CH$LINK: PUBCHEM CID:66760 +CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 60126 +CH$LINK: COMPTOX DTXSID0047450 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.269 min +MS$FOCUSED_ION: BASE_PEAK 154.0168 +MS$FOCUSED_ION: PRECURSOR_M/Z 154.0167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12988139 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0900000000-d12439833fd5a698cd34 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 126.0107 C6H5ClN+ 1 126.0105 1.5 + 154.0163 C6H5ClN3+ 1 154.0167 -2.3 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 126.0107 6937.3 1 + 154.0163 4875904 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA232711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA232711C9CFPH.txt new file mode 100644 index 00000000000..b659d709a49 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA232711C9CFPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA232711C9CFPH +RECORD_TITLE: 5-Chlorobenzotriazole; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 5-Chlorobenzotriazole +CH$NAME: 5-chloro-2H-benzotriazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H4ClN3 +CH$EXACT_MASS: 153.009374808 +CH$SMILES: ClC1=CC2=NNN=C2C=C1 +CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) +CH$LINK: CAS 94-97-3 +CH$LINK: PUBCHEM CID:66760 +CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 60126 +CH$LINK: COMPTOX DTXSID0047450 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.278 min +MS$FOCUSED_ION: BASE_PEAK 154.0166 +MS$FOCUSED_ION: PRECURSOR_M/Z 154.0167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21053186 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0900000000-9e9358549f1614685b5c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 90.0336 C6H4N+ 1 90.0338 -1.96 + 98.9994 C5H4Cl+ 1 98.9996 -2.48 + 126.0102 C6H5ClN+ 1 126.0105 -2.4 + 154.0163 C6H5ClN3+ 1 154.0167 -2.56 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 90.0336 58592.3 7 + 98.9994 59394.1 7 + 126.0102 100018 12 + 154.0163 8115510 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA232713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA232713D9F1PH.txt new file mode 100644 index 00000000000..3241675225e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA232713D9F1PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA232713D9F1PH +RECORD_TITLE: 5-Chlorobenzotriazole; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 5-Chlorobenzotriazole +CH$NAME: 5-chloro-2H-benzotriazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H4ClN3 +CH$EXACT_MASS: 153.009374808 +CH$SMILES: ClC1=CC2=NNN=C2C=C1 +CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) +CH$LINK: CAS 94-97-3 +CH$LINK: PUBCHEM CID:66760 +CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 60126 +CH$LINK: COMPTOX DTXSID0047450 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.278 min +MS$FOCUSED_ION: BASE_PEAK 154.0166 +MS$FOCUSED_ION: PRECURSOR_M/Z 154.0167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21053186 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0900000000-ba2eb5687bb56da22585 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.9836 C3H2Cl+ 1 72.984 -4.74 + 90.0336 C6H4N+ 1 90.0338 -2.3 + 91.0415 C6H5N+ 1 91.0417 -1.7 + 98.9994 C5H4Cl+ 1 98.9996 -2.25 + 126.0102 C6H5ClN+ 1 126.0105 -2.09 + 154.0163 C6H5ClN3+ 1 154.0167 -2.36 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 72.9836 10176.3 1 + 90.0336 303200.8 36 + 91.0415 37434.6 4 + 98.9994 329024.9 39 + 126.0102 337110.5 40 + 154.0163 8323509.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2327155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2327155BE0PH.txt new file mode 100644 index 00000000000..352b11371ea --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2327155BE0PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA2327155BE0PH +RECORD_TITLE: 5-Chlorobenzotriazole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 5-Chlorobenzotriazole +CH$NAME: 5-chloro-2H-benzotriazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H4ClN3 +CH$EXACT_MASS: 153.009374808 +CH$SMILES: ClC1=CC2=NNN=C2C=C1 +CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) +CH$LINK: CAS 94-97-3 +CH$LINK: PUBCHEM CID:66760 +CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 60126 +CH$LINK: COMPTOX DTXSID0047450 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.278 min +MS$FOCUSED_ION: BASE_PEAK 154.0166 +MS$FOCUSED_ION: PRECURSOR_M/Z 154.0167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21053186 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-2900000000-e54b9926365f186bc168 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.9837 C3H2Cl+ 1 72.984 -3.06 + 90.0336 C6H4N+ 1 90.0338 -2.22 + 91.0414 C6H5N+ 1 91.0417 -2.53 + 98.9994 C5H4Cl+ 1 98.9996 -2.25 + 126.0102 C6H5ClN+ 1 126.0105 -2.09 + 154.0163 C6H5ClN3+ 1 154.0167 -2.36 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 72.9837 22018.1 3 + 90.0336 612083.1 110 + 91.0414 93204.6 16 + 98.9994 798295.4 143 + 126.0102 482432 86 + 154.0163 5557511.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2327213166PH.txt b/UFZ/MSBNK-UFZ-WANA2327213166PH.txt new file mode 100644 index 00000000000..010b1fe9e70 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2327213166PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA2327213166PH +RECORD_TITLE: 5-Chlorobenzotriazole; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 5-Chlorobenzotriazole +CH$NAME: 5-chloro-2H-benzotriazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H4ClN3 +CH$EXACT_MASS: 153.009374808 +CH$SMILES: ClC1=CC2=NNN=C2C=C1 +CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) +CH$LINK: CAS 94-97-3 +CH$LINK: PUBCHEM CID:66760 +CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 60126 +CH$LINK: COMPTOX DTXSID0047450 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.274 min +MS$FOCUSED_ION: BASE_PEAK 154.0167 +MS$FOCUSED_ION: PRECURSOR_M/Z 154.0167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15769845 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-4900000000-cd4c50071743eb944104 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.9837 C3H2Cl+ 1 72.984 -4.02 + 90.0336 C6H4N+ 1 90.0338 -2.83 + 91.0414 C6H5N+ 1 91.0417 -3.05 + 98.9993 C5H4Cl+ 1 98.9996 -2.93 + 126.0102 C6H5ClN+ 1 126.0105 -2.68 + 154.0162 C6H5ClN3+ 1 154.0167 -2.74 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 72.9837 72608.3 13 + 90.0336 1201944.6 222 + 91.0414 228228.9 42 + 98.9993 1886778.8 349 + 126.0102 770272.4 142 + 154.0162 5387925 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2327237762PH.txt b/UFZ/MSBNK-UFZ-WANA2327237762PH.txt new file mode 100644 index 00000000000..6bfe0323f16 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2327237762PH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA2327237762PH +RECORD_TITLE: 5-Chlorobenzotriazole; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 5-Chlorobenzotriazole +CH$NAME: 5-chloro-2H-benzotriazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H4ClN3 +CH$EXACT_MASS: 153.009374808 +CH$SMILES: ClC1=CC2=NNN=C2C=C1 +CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) +CH$LINK: CAS 94-97-3 +CH$LINK: PUBCHEM CID:66760 +CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 60126 +CH$LINK: COMPTOX DTXSID0047450 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.274 min +MS$FOCUSED_ION: BASE_PEAK 154.0167 +MS$FOCUSED_ION: PRECURSOR_M/Z 154.0167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15769845 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udj-9800000000-b03f0f25551a70849bdc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.018 C4H2N+ 1 64.0182 -3.1 + 72.9837 C3H2Cl+ 1 72.984 -3.92 + 90.0336 C6H4N+ 1 90.0338 -2.66 + 91.0414 C6H5N+ 1 91.0417 -3.05 + 98.9993 C5H4Cl+ 1 98.9996 -2.85 + 119.0475 C6H5N3+ 1 119.0478 -2.76 + 125.0024 C6H4ClN+ 1 125.0027 -2.27 + 126.0102 C6H5ClN+ 1 126.0105 -2.56 + 154.0163 C6H5ClN3+ 1 154.0167 -2.54 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 64.018 8474.6 2 + 72.9837 166541.9 46 + 90.0336 1436460.2 403 + 91.0414 345051.6 96 + 98.9993 2826191.5 793 + 119.0475 8261.7 2 + 125.0024 11733.3 3 + 126.0102 724560.6 203 + 154.0163 3559236.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA232725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA232725AF82PH.txt new file mode 100644 index 00000000000..e57c2831466 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA232725AF82PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA232725AF82PH +RECORD_TITLE: 5-Chlorobenzotriazole; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 5-Chlorobenzotriazole +CH$NAME: 5-chloro-2H-benzotriazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H4ClN3 +CH$EXACT_MASS: 153.009374808 +CH$SMILES: ClC1=CC2=NNN=C2C=C1 +CH$IUPAC: InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10) +CH$LINK: CAS 94-97-3 +CH$LINK: PUBCHEM CID:66760 +CH$LINK: INCHIKEY PZBQVZFITSVHAW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 60126 +CH$LINK: COMPTOX DTXSID0047450 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-165 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.274 min +MS$FOCUSED_ION: BASE_PEAK 154.0167 +MS$FOCUSED_ION: PRECURSOR_M/Z 154.0167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15769845 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f6w-9400000000-d31b1726e792bc22d7a3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.9837 C3H2Cl+ 1 72.984 -4.02 + 90.0336 C6H4N+ 1 90.0338 -2.66 + 91.0414 C6H5N+ 1 91.0417 -3.22 + 98.9993 C5H4Cl+ 1 98.9996 -3.01 + 119.0475 C6H5N3+ 1 119.0478 -2.18 + 125.0024 C6H4ClN+ 1 125.0027 -2.09 + 126.0102 C6H5ClN+ 1 126.0105 -2.74 + 154.0162 C6H5ClN3+ 1 154.0167 -2.64 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 72.9837 299887 109 + 90.0336 1190991.2 432 + 91.0414 359487.3 130 + 98.9993 2748428.5 999 + 119.0475 18187.6 6 + 125.0024 17710.3 6 + 126.0102 480448.9 174 + 154.0162 1772927 644 +// diff --git a/UFZ/MSBNK-UFZ-WANA234711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA234711C9CFPH.txt new file mode 100644 index 00000000000..e072e4aad1e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA234711C9CFPH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA234711C9CFPH +RECORD_TITLE: Quinoline N-oxide; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinoline N-oxide +CH$NAME: Quinoline 1-oxide +CH$NAME: 1-oxidoquinolin-1-ium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H7NO +CH$EXACT_MASS: 145.052763844 +CH$SMILES: [O-][N+]1=CC=CC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C9H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H +CH$LINK: CAS 1613-37-2 +CH$LINK: CHEBI 181573 +CH$LINK: PUBCHEM CID:15366 +CH$LINK: INCHIKEY GIIWGCBLYNDKBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14627 +CH$LINK: COMPTOX DTXSID00167107 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-160 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.526 min +MS$FOCUSED_ION: BASE_PEAK 146.0601 +MS$FOCUSED_ION: PRECURSOR_M/Z 146.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18459402 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-503789ac5dc103918ef9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0538 C7H7+ 1 91.0542 -4.66 + 118.0649 C8H8N+ 1 118.0651 -1.67 + 128.0492 C9H6N+ 1 128.0495 -1.99 + 129.057 C9H7N+ 1 129.0573 -2.09 + 146.0597 C9H8NO+ 1 146.06 -2.35 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 91.0538 6738.2 1 + 118.0649 22971.7 3 + 128.0492 151216.8 24 + 129.057 166810.8 26 + 146.0597 6203241.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA234713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA234713D9F1PH.txt new file mode 100644 index 00000000000..6072ecda500 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA234713D9F1PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA234713D9F1PH +RECORD_TITLE: Quinoline N-oxide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinoline N-oxide +CH$NAME: Quinoline 1-oxide +CH$NAME: 1-oxidoquinolin-1-ium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H7NO +CH$EXACT_MASS: 145.052763844 +CH$SMILES: [O-][N+]1=CC=CC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C9H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H +CH$LINK: CAS 1613-37-2 +CH$LINK: CHEBI 181573 +CH$LINK: PUBCHEM CID:15366 +CH$LINK: INCHIKEY GIIWGCBLYNDKBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14627 +CH$LINK: COMPTOX DTXSID00167107 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-160 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.526 min +MS$FOCUSED_ION: BASE_PEAK 146.0601 +MS$FOCUSED_ION: PRECURSOR_M/Z 146.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18459402 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-c146bcfea8fa9fb4f481 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0541 C7H7+ 1 91.0542 -1.14 + 103.0541 C8H7+ 1 103.0542 -1.31 + 117.0572 C8H7N+ 1 117.0573 -0.84 + 118.065 C8H8N+ 1 118.0651 -1.02 + 128.0494 C9H6N+ 1 128.0495 -0.68 + 129.0571 C9H7N+ 1 129.0573 -1.26 + 146.0598 C9H8NO+ 1 146.06 -1.41 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 91.0541 36080.7 6 + 103.0541 17615.8 3 + 117.0572 9142.9 1 + 118.065 61073.1 10 + 128.0494 480631.8 84 + 129.0571 779469.6 136 + 146.0598 5688513 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2347155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2347155BE0PH.txt new file mode 100644 index 00000000000..e34dd7c9ed5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2347155BE0PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA2347155BE0PH +RECORD_TITLE: Quinoline N-oxide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinoline N-oxide +CH$NAME: Quinoline 1-oxide +CH$NAME: 1-oxidoquinolin-1-ium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H7NO +CH$EXACT_MASS: 145.052763844 +CH$SMILES: [O-][N+]1=CC=CC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C9H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H +CH$LINK: CAS 1613-37-2 +CH$LINK: CHEBI 181573 +CH$LINK: PUBCHEM CID:15366 +CH$LINK: INCHIKEY GIIWGCBLYNDKBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14627 +CH$LINK: COMPTOX DTXSID00167107 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-160 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.526 min +MS$FOCUSED_ION: BASE_PEAK 146.0601 +MS$FOCUSED_ION: PRECURSOR_M/Z 146.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18459402 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-002b-0900000000-d86e09fbc7606f61efc8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0541 C7H7+ 1 91.0542 -1.89 + 103.0541 C8H7+ 1 103.0542 -1.68 + 117.0571 C8H7N+ 1 117.0573 -1.62 + 118.065 C8H8N+ 1 118.0651 -1.41 + 128.0494 C9H6N+ 1 128.0495 -0.92 + 129.057 C9H7N+ 1 129.0573 -1.97 + 146.0598 C9H8NO+ 1 146.06 -1.94 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 91.0541 94972.7 21 + 103.0541 43348.2 9 + 117.0571 30499.2 6 + 118.065 105803.2 23 + 128.0494 802026.8 178 + 129.057 1916890.8 425 + 146.0598 4497022.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2347213166PH.txt b/UFZ/MSBNK-UFZ-WANA2347213166PH.txt new file mode 100644 index 00000000000..4c98d832f87 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2347213166PH.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-UFZ-WANA2347213166PH +RECORD_TITLE: Quinoline N-oxide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinoline N-oxide +CH$NAME: Quinoline 1-oxide +CH$NAME: 1-oxidoquinolin-1-ium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H7NO +CH$EXACT_MASS: 145.052763844 +CH$SMILES: [O-][N+]1=CC=CC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C9H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H +CH$LINK: CAS 1613-37-2 +CH$LINK: CHEBI 181573 +CH$LINK: PUBCHEM CID:15366 +CH$LINK: INCHIKEY GIIWGCBLYNDKBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14627 +CH$LINK: COMPTOX DTXSID00167107 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-160 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.496 min +MS$FOCUSED_ION: BASE_PEAK 146.06 +MS$FOCUSED_ION: PRECURSOR_M/Z 146.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14641477 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004j-0900000000-bc4af11151845ec43ff4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0384 C6H5+ 1 77.0386 -2.69 + 91.054 C7H7+ 1 91.0542 -1.99 + 95.0491 C6H7O+ 1 95.0491 -0.81 + 101.0387 C8H5+ 1 101.0386 0.76 + 102.0465 C8H6+ 1 102.0464 0.97 + 103.054 C8H7+ 1 103.0542 -1.85 + 117.0571 C8H7N+ 1 117.0573 -1.41 + 118.0649 C8H8N+ 1 118.0651 -1.53 + 128.0494 C9H6N+ 1 128.0495 -0.66 + 129.057 C9H7N+ 1 129.0573 -2.19 + 146.0597 C9H8NO+ 1 146.06 -2.13 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 77.0384 18561.2 6 + 91.054 146844.3 54 + 95.0491 3967.1 1 + 101.0387 7019.1 2 + 102.0465 3608.2 1 + 103.054 58973.5 21 + 117.0571 49329 18 + 118.0649 99225.6 36 + 128.0494 817089.2 301 + 129.057 2710668.8 999 + 146.0597 2596626 956 +// diff --git a/UFZ/MSBNK-UFZ-WANA2347237762PH.txt b/UFZ/MSBNK-UFZ-WANA2347237762PH.txt new file mode 100644 index 00000000000..daf033f7fef --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2347237762PH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA2347237762PH +RECORD_TITLE: Quinoline N-oxide; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinoline N-oxide +CH$NAME: Quinoline 1-oxide +CH$NAME: 1-oxidoquinolin-1-ium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H7NO +CH$EXACT_MASS: 145.052763844 +CH$SMILES: [O-][N+]1=CC=CC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C9H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H +CH$LINK: CAS 1613-37-2 +CH$LINK: CHEBI 181573 +CH$LINK: PUBCHEM CID:15366 +CH$LINK: INCHIKEY GIIWGCBLYNDKBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14627 +CH$LINK: COMPTOX DTXSID00167107 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-160 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.496 min +MS$FOCUSED_ION: BASE_PEAK 146.06 +MS$FOCUSED_ION: PRECURSOR_M/Z 146.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14641477 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0900000000-cc7eff8dc9be98b171e2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0383 C6H5+ 1 77.0386 -2.99 + 78.0462 C6H6+ 1 78.0464 -2.14 + 91.054 C7H7+ 1 91.0542 -1.99 + 95.0489 C6H7O+ 1 95.0491 -2.65 + 101.0385 C8H5+ 1 101.0386 -1.13 + 102.0462 C8H6+ 1 102.0464 -1.72 + 103.0541 C8H7+ 1 103.0542 -1.48 + 117.0571 C8H7N+ 1 117.0573 -1.67 + 118.065 C8H8N+ 1 118.0651 -1.34 + 119.0491 C8H7O+ 1 119.0491 -0.26 + 128.0494 C9H6N+ 1 128.0495 -0.66 + 129.057 C9H7N+ 1 129.0573 -2.19 + 146.0597 C9H8NO+ 1 146.06 -2.02 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 77.0383 55810.8 12 + 78.0462 5561.7 1 + 91.054 238025.6 55 + 95.0489 8732.3 2 + 101.0385 13785.3 3 + 102.0462 26650.6 6 + 103.0541 78920 18 + 117.0571 74483 17 + 118.065 97872.9 22 + 119.0491 6661 1 + 128.0494 897904.6 207 + 129.057 4319583.5 999 + 146.0597 1888257 436 +// diff --git a/UFZ/MSBNK-UFZ-WANA234725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA234725AF82PH.txt new file mode 100644 index 00000000000..59fd70c42c2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA234725AF82PH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA234725AF82PH +RECORD_TITLE: Quinoline N-oxide; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinoline N-oxide +CH$NAME: Quinoline 1-oxide +CH$NAME: 1-oxidoquinolin-1-ium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H7NO +CH$EXACT_MASS: 145.052763844 +CH$SMILES: [O-][N+]1=CC=CC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C9H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H +CH$LINK: CAS 1613-37-2 +CH$LINK: CHEBI 181573 +CH$LINK: PUBCHEM CID:15366 +CH$LINK: INCHIKEY GIIWGCBLYNDKBO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14627 +CH$LINK: COMPTOX DTXSID00167107 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-160 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 2.496 min +MS$FOCUSED_ION: BASE_PEAK 146.06 +MS$FOCUSED_ION: PRECURSOR_M/Z 146.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14641477 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0900000000-7ba5fce13156fad91a17 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0384 C6H5+ 1 77.0386 -2.69 + 78.0462 C6H6+ 1 78.0464 -2.53 + 91.0541 C7H7+ 1 91.0542 -1.82 + 95.049 C6H7O+ 1 95.0491 -1.29 + 101.0384 C8H5+ 1 101.0386 -1.81 + 102.0462 C8H6+ 1 102.0464 -1.5 + 103.0541 C8H7+ 1 103.0542 -1.41 + 117.0572 C8H7N+ 1 117.0573 -1.09 + 118.0649 C8H8N+ 1 118.0651 -1.66 + 119.049 C8H7O+ 1 119.0491 -1.6 + 128.0494 C9H6N+ 1 128.0495 -0.3 + 129.057 C9H7N+ 1 129.0573 -2.19 + 146.0598 C9H8NO+ 1 146.06 -1.92 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 77.0384 96893.4 20 + 78.0462 24617.6 5 + 91.0541 241959.6 50 + 95.049 20387.2 4 + 101.0384 33295 6 + 102.0462 129962.2 27 + 103.0541 68816.6 14 + 117.0572 85365.5 17 + 118.0649 67496.2 14 + 119.049 15743.9 3 + 128.0494 705768.7 147 + 129.057 4774340 999 + 146.0598 955581.1 199 +// diff --git a/UFZ/MSBNK-UFZ-WANA234801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA234801AD6CPH.txt new file mode 100644 index 00000000000..dd874bc9719 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA234801AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA234801AD6CPH +RECORD_TITLE: Ifosfamide; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ifosfamide +CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H15Cl2N2O2P +CH$EXACT_MASS: 260.02481971 +CH$SMILES: ClCCNP1(=O)OCCCN1CCCl +CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) +CH$LINK: CAS 3778-73-2 +CH$LINK: CHEBI 5864 +CH$LINK: KEGG D00343 +CH$LINK: PUBCHEM CID:3690 +CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3562 +CH$LINK: COMPTOX DTXSID7020760 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.088 min +MS$FOCUSED_ION: BASE_PEAK 261.0332 +MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13728030 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-b3ba38523f00357de016 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 261.0322 C7H16Cl2N2O2P+ 1 261.0321 0.39 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 261.0322 1156945 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA234803B085PH.txt b/UFZ/MSBNK-UFZ-WANA234803B085PH.txt new file mode 100644 index 00000000000..ed0b9e76d6e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA234803B085PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA234803B085PH +RECORD_TITLE: Ifosfamide; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ifosfamide +CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H15Cl2N2O2P +CH$EXACT_MASS: 260.02481971 +CH$SMILES: ClCCNP1(=O)OCCCN1CCCl +CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) +CH$LINK: CAS 3778-73-2 +CH$LINK: CHEBI 5864 +CH$LINK: KEGG D00343 +CH$LINK: PUBCHEM CID:3690 +CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3562 +CH$LINK: COMPTOX DTXSID7020760 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.088 min +MS$FOCUSED_ION: BASE_PEAK 261.0332 +MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13728030 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-69eafdc407dfba342d4d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.0106 C2H5ClN+ 2 78.0105 0.91 + 182.0134 C6H10Cl2NO+ 3 182.0134 0 + 200.0235 C6H12Cl2NO2+ 2 200.024 -2.19 + 233.0009 C5H12Cl2N2O2P+ 1 233.0008 0.48 + 261.0321 C7H16Cl2N2O2P+ 1 261.0321 -0.07 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 78.0106 4224 2 + 182.0134 8938.3 4 + 200.0235 8070.1 3 + 233.0009 28357 13 + 261.0321 2103267.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA234805070APH.txt b/UFZ/MSBNK-UFZ-WANA234805070APH.txt new file mode 100644 index 00000000000..a60679d59aa --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA234805070APH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA234805070APH +RECORD_TITLE: Ifosfamide; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ifosfamide +CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H15Cl2N2O2P +CH$EXACT_MASS: 260.02481971 +CH$SMILES: ClCCNP1(=O)OCCCN1CCCl +CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) +CH$LINK: CAS 3778-73-2 +CH$LINK: CHEBI 5864 +CH$LINK: KEGG D00343 +CH$LINK: PUBCHEM CID:3690 +CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3562 +CH$LINK: COMPTOX DTXSID7020760 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.088 min +MS$FOCUSED_ION: BASE_PEAK 261.0332 +MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13728030 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-dbcaeff3cc9d3ff4ad76 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.0104 C2H5ClN+ 2 78.0105 -0.95 + 92.0262 C3H7ClN+ 2 92.0262 0.77 + 120.0575 C5H11ClN+ 3 120.0575 0.17 + 182.0134 C6H10Cl2NO+ 3 182.0134 0.08 + 200.024 C6H12Cl2NO2+ 2 200.024 0.1 + 233.001 C5H12Cl2N2O2P+ 1 233.0008 0.94 + 261.0322 C7H16Cl2N2O2P+ 1 261.0321 0.51 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 78.0104 25860 36 + 92.0262 38731 54 + 120.0575 10939.2 15 + 182.0134 57325 81 + 200.024 21922.6 31 + 233.001 105984.4 150 + 261.0322 705085.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA234811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA234811C9CFPH.txt new file mode 100644 index 00000000000..8ab63d5f3c8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA234811C9CFPH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA234811C9CFPH +RECORD_TITLE: Ifosfamide; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ifosfamide +CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H15Cl2N2O2P +CH$EXACT_MASS: 260.02481971 +CH$SMILES: ClCCNP1(=O)OCCCN1CCCl +CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) +CH$LINK: CAS 3778-73-2 +CH$LINK: CHEBI 5864 +CH$LINK: KEGG D00343 +CH$LINK: PUBCHEM CID:3690 +CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3562 +CH$LINK: COMPTOX DTXSID7020760 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.032 min +MS$FOCUSED_ION: BASE_PEAK 307.1121 +MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2944202.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03ec-4090000000-110058da2a5ed89abe60 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0541 C5H7+ 1 67.0542 -1.45 + 78.0106 C2H5ClN+ 2 78.0105 1.24 + 82.0652 C5H8N+ 2 82.0651 1.18 + 84.0808 C5H10N+ 2 84.0808 0.09 + 92.0263 C3H7ClN+ 2 92.0262 1.95 + 114.128 C7H16N+ 1 114.1277 2.22 + 115.9663 ClH4NO2P+ 3 115.9663 0.6 + 116.9503 CH3Cl2O2+ 1 116.9505 -0.99 + 118.0419 C5H9ClN+ 3 118.0418 1.17 + 125.9506 CH2ClNO2P+ 2 125.9506 -0.39 + 126.9709 C2H5ClO2P+ 2 126.971 -1.31 + 141.9822 C3H6Cl2NO+ 3 141.9821 0.47 + 185.0238 C4H11ClN2O2P+ 2 185.0241 -1.47 + 200.0241 C6H12Cl2NO2+ 2 200.024 0.92 + 217.9895 C5H11Cl2NO2P+ 1 217.9899 -1.6 + 233.0013 C5H12Cl2N2O2P+ 1 233.0008 1.97 + 261.0325 C7H16Cl2N2O2P+ 1 261.0321 1.54 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 67.0541 1298.8 3 + 78.0106 94701.8 263 + 82.0652 1633.9 4 + 84.0808 2091.9 5 + 92.0263 202169.5 562 + 114.128 5209.7 14 + 115.9663 1871.4 5 + 116.9503 3176.7 8 + 118.0419 4669.3 12 + 125.9506 1485.7 4 + 126.9709 1402.2 3 + 141.9822 5264.9 14 + 185.0238 1324.3 3 + 200.0241 35826.1 99 + 217.9895 1771.3 4 + 233.0013 191352 532 + 261.0325 359067.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA234813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA234813D9F1PH.txt new file mode 100644 index 00000000000..2928d18c77b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA234813D9F1PH.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-UFZ-WANA234813D9F1PH +RECORD_TITLE: Ifosfamide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ifosfamide +CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H15Cl2N2O2P +CH$EXACT_MASS: 260.02481971 +CH$SMILES: ClCCNP1(=O)OCCCN1CCCl +CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) +CH$LINK: CAS 3778-73-2 +CH$LINK: CHEBI 5864 +CH$LINK: KEGG D00343 +CH$LINK: PUBCHEM CID:3690 +CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3562 +CH$LINK: COMPTOX DTXSID7020760 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.032 min +MS$FOCUSED_ION: BASE_PEAK 307.1121 +MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2944202.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f6x-8920000000-9a4717c69ce0c9dd1da3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9994 CH4OP+ 2 62.9994 -0.93 + 67.054 C5H7+ 1 67.0542 -3.04 + 72.0444 C3H6NO+ 1 72.0444 0.65 + 78.0104 C2H5ClN+ 2 78.0105 -0.91 + 80.026 CH7NOP+ 3 80.026 0.13 + 82.0652 C5H8N+ 2 82.0651 0.81 + 84.0807 C5H10N+ 2 84.0808 -1.09 + 92.0261 C3H7ClN+ 2 92.0262 -0.2 + 114.1275 C7H16N+ 1 114.1277 -1.72 + 115.9662 ClH4NO2P+ 3 115.9663 -0.38 + 116.9503 CH3Cl2O2+ 1 116.9505 -1.05 + 118.006 ClH8N2OP+ 2 118.0057 2.62 + 118.0418 C5H9ClN+ 3 118.0418 -0.12 + 120.0574 C5H11ClN+ 3 120.0575 -0.44 + 124.0156 C3H7ClNO2+ 1 124.016 -2.88 + 125.9506 CH2ClNO2P+ 2 125.9506 0.16 + 126.9706 C2H5ClO2P+ 2 126.971 -3.29 + 127.9662 CH4ClNO2P+ 3 127.9663 -0.44 + 128.0259 C5H7NOP+ 3 128.026 -0.56 + 141.9819 C2H6ClNO2P+ 3 141.9819 -0.22 + 146.0365 C5H9NO2P+ 4 146.0365 -0.05 + 153.9819 C3H6ClNO2P+ 4 153.9819 -0.26 + 155.9974 C7H5ClO2+ 4 155.9973 1.14 + 164.0471 C6H11ClNO2+ 3 164.0473 -1.18 + 182.0132 C5H10ClNO2P+ 3 182.0132 -0.04 + 200.0238 C6H12Cl2NO2+ 2 200.024 -0.84 + 233.0008 C5H12Cl2N2O2P+ 1 233.0008 0.13 + 261.0321 C7H16Cl2N2O2P+ 1 261.0321 -0.09 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 62.9994 14510.2 22 + 67.054 6474.2 9 + 72.0444 2682.4 4 + 78.0104 208527 317 + 80.026 5972.4 9 + 82.0652 4595.2 7 + 84.0807 6661.3 10 + 92.0261 655656.9 999 + 114.1275 3675 5 + 115.9662 4152 6 + 116.9503 12071.2 18 + 118.006 1817.4 2 + 118.0418 10386.1 15 + 120.0574 127589.8 194 + 124.0156 2607.8 3 + 125.9506 9135.3 13 + 126.9706 2595.5 3 + 127.9662 13723.2 20 + 128.0259 6783.3 10 + 141.9819 20941.1 31 + 146.0365 41302.5 62 + 153.9819 504902.7 769 + 155.9974 3064.9 4 + 164.0471 2855.8 4 + 182.0132 166869.6 254 + 200.0238 23810.7 36 + 233.0008 160220.2 244 + 261.0321 124585.8 189 +// diff --git a/UFZ/MSBNK-UFZ-WANA2348155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2348155BE0PH.txt new file mode 100644 index 00000000000..65592bfc2d6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2348155BE0PH.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-UFZ-WANA2348155BE0PH +RECORD_TITLE: Ifosfamide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ifosfamide +CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H15Cl2N2O2P +CH$EXACT_MASS: 260.02481971 +CH$SMILES: ClCCNP1(=O)OCCCN1CCCl +CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) +CH$LINK: CAS 3778-73-2 +CH$LINK: CHEBI 5864 +CH$LINK: KEGG D00343 +CH$LINK: PUBCHEM CID:3690 +CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3562 +CH$LINK: COMPTOX DTXSID7020760 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.032 min +MS$FOCUSED_ION: BASE_PEAK 307.1121 +MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2944202.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f6x-9700000000-6bbf2c31347c21224b40 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.9994 CH4OP+ 2 62.9994 -0.99 + 67.054 C5H7+ 1 67.0542 -3.16 + 72.0442 C3H6NO+ 1 72.0444 -2.21 + 80.026 CH7NOP+ 3 80.026 0.8 + 82.0651 C5H8N+ 2 82.0651 -0.12 + 84.0808 C5H10N+ 2 84.0808 -0.09 + 92.0261 C3H7ClN+ 3 92.0262 -0.7 + 114.1278 C7H16N+ 1 114.1277 1.02 + 116.9502 CH3Cl2O2+ 1 116.9505 -1.9 + 118.0058 ClH8N2OP+ 3 118.0057 0.87 + 118.0417 C5H9ClN+ 3 118.0418 -0.51 + 124.0157 C3H7ClNO2+ 1 124.016 -2.39 + 125.9504 CH2ClNO2P+ 2 125.9506 -1.36 + 126.971 C2H5ClO2P+ 2 126.971 -0.22 + 127.9662 CH4ClNO2P+ 3 127.9663 -0.74 + 128.0259 C5H7NOP+ 3 128.026 -0.92 + 139.9659 C2H4ClNO2P+ 3 139.9663 -2.5 + 146.0365 C5H9NO2P+ 3 146.0365 -0.47 + 153.9818 C3H6ClNO2P+ 4 153.9819 -0.75 + 155.9967 C7H5ClO2+ 1 155.9973 -3.75 + 164.0469 C6H11ClNO2+ 2 164.0473 -2.48 + 182.0131 C5H10ClNO2P+ 3 182.0132 -0.71 + 200.0231 C6H12Cl2NO2+ 1 200.024 -4.12 + 233.0007 C5H12Cl2N2O2P+ 1 233.0008 -0.39 + 261.0322 C7H16Cl2N2O2P+ 1 261.0321 0.49 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 62.9994 40856.6 51 + 67.054 6740.1 8 + 72.0442 3772.9 4 + 80.026 6947.6 8 + 82.0651 7773.8 9 + 84.0808 7885.5 9 + 92.0261 799842.2 999 + 114.1278 2027.4 2 + 116.9502 20277.3 25 + 118.0058 1751.8 2 + 118.0417 14832.4 18 + 124.0157 4699.7 5 + 125.9504 11145.8 13 + 126.971 4928.1 6 + 127.9662 14900.5 18 + 128.0259 10642 13 + 139.9659 3053.1 3 + 146.0365 27337.2 34 + 153.9818 500769.8 625 + 155.9967 3357.2 4 + 164.0469 2858.7 3 + 182.0131 59587.9 74 + 200.0231 4219.5 5 + 233.0007 38171.7 47 + 261.0322 14282.3 17 +// diff --git a/UFZ/MSBNK-UFZ-WANA2348213166PH.txt b/UFZ/MSBNK-UFZ-WANA2348213166PH.txt new file mode 100644 index 00000000000..d811ce73cf2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2348213166PH.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-UFZ-WANA2348213166PH +RECORD_TITLE: Ifosfamide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ifosfamide +CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H15Cl2N2O2P +CH$EXACT_MASS: 260.02481971 +CH$SMILES: ClCCNP1(=O)OCCCN1CCCl +CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) +CH$LINK: CAS 3778-73-2 +CH$LINK: CHEBI 5864 +CH$LINK: KEGG D00343 +CH$LINK: PUBCHEM CID:3690 +CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3562 +CH$LINK: COMPTOX DTXSID7020760 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.030 min +MS$FOCUSED_ION: BASE_PEAK 307.1122 +MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2372248 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-e13f1cf1c519562dfd96 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.48 + 58.0651 C3H8N+ 1 58.0651 -0.43 + 67.0543 C5H7+ 2 67.0542 1.17 + 72.0446 C3H6NO+ 2 72.0444 2.33 + 78.0107 C2H5ClN+ 2 78.0105 2.19 + 80.0264 C2H7ClN+ 2 80.0262 2.65 + 92.0264 C3H7ClN+ 2 92.0262 2.85 + 114.1282 C7H16N+ 1 114.1277 4.18 + 115.9665 CH4Cl2NO+ 2 115.9664 0.88 + 116.9506 CH3Cl2O2+ 1 116.9505 1.24 + 123.9716 C3H4Cl2N+ 3 123.9715 0.47 + 124.0163 C3H7ClNO2+ 2 124.016 2.73 + 126.9716 C3H5Cl2O+ 2 126.9712 3.21 + 128.0263 C6H7ClN+ 3 128.0262 0.94 + 132.0812 C5H13N2P+ 1 132.0811 0.94 + 141.9823 C3H6Cl2NO+ 3 141.9821 1.47 + 182.0138 C2H13Cl2N2OP+ 3 182.0137 0.49 + 233.0016 C5H12Cl2N2O2P+ 1 233.0008 3.64 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 56.0494 27290.3 50 + 58.0651 1968.6 3 + 67.0543 6026.5 11 + 72.0446 3208.3 5 + 78.0107 93420.4 172 + 80.0264 5056.6 9 + 92.0264 542130.6 999 + 114.1282 5471.1 10 + 115.9665 2309.3 4 + 116.9506 20490.6 37 + 123.9716 1312.1 2 + 124.0163 2865.7 5 + 126.9716 2531.4 4 + 128.0263 7480.7 13 + 132.0812 1950.4 3 + 141.9823 16536.1 30 + 182.0138 9103.1 16 + 233.0016 4394.1 8 +// diff --git a/UFZ/MSBNK-UFZ-WANA2348237762PH.txt b/UFZ/MSBNK-UFZ-WANA2348237762PH.txt new file mode 100644 index 00000000000..abd447f2660 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2348237762PH.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-UFZ-WANA2348237762PH +RECORD_TITLE: Ifosfamide; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ifosfamide +CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H15Cl2N2O2P +CH$EXACT_MASS: 260.02481971 +CH$SMILES: ClCCNP1(=O)OCCCN1CCCl +CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) +CH$LINK: CAS 3778-73-2 +CH$LINK: CHEBI 5864 +CH$LINK: KEGG D00343 +CH$LINK: PUBCHEM CID:3690 +CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3562 +CH$LINK: COMPTOX DTXSID7020760 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.030 min +MS$FOCUSED_ION: BASE_PEAK 307.1122 +MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2372248 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9300000000-07c92ce8baa98fe764e3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.68 + 58.0649 C3H8N+ 1 58.0651 -3.13 + 62.9994 CH4OP+ 2 62.9994 -0.54 + 63.9946 H3NOP+ 3 63.9947 -1.37 + 67.054 C5H7+ 1 67.0542 -3.04 + 72.0443 C3H6NO+ 1 72.0444 -0.95 + 78.0104 C2H5ClN+ 2 78.0105 -1.04 + 80.0261 C2H7ClN+ 2 80.0262 -0.78 + 82.0651 C5H8N+ 2 82.0651 -0.73 + 84.0808 C5H10N+ 2 84.0808 -0.06 + 92.0261 C3H7ClN+ 3 92.0262 -0.3 + 98 CH5ClNO2+ 1 98.0003 -2.96 + 106.0051 C2H5NO2P+ 3 106.0052 -1.27 + 109.0049 C3H6ClO2+ 1 109.0051 -2.04 + 115.9662 ClH4NO2P+ 3 115.9663 -0.89 + 116.9503 CH3Cl2O2+ 1 116.9505 -1.5 + 118.0051 C3H5NO2P+ 3 118.0052 -1.33 + 118.0418 C5H9ClN+ 3 118.0418 -0.44 + 120.0574 C5H11ClN+ 3 120.0575 -0.57 + 123.9718 C3H4Cl2N+ 2 123.9715 2.26 + 124.0157 C3H7ClNO2+ 1 124.016 -2.26 + 125.9505 CH2ClNO2P+ 2 125.9506 -1.16 + 127.9662 CH4ClNO2P+ 3 127.9663 -0.18 + 128.0258 C5H7NOP+ 2 128.026 -1.25 + 136.0158 C4H7ClNO2+ 3 136.016 -0.98 + 141.9818 C2H6ClNO2P+ 3 141.9819 -1.05 + 146.0365 C5H9NO2P+ 4 146.0365 -0.14 + 153.9819 C3H6ClNO2P+ 4 153.9819 -0.24 + 182.0137 C2H13Cl2N2OP+ 3 182.0137 -0.02 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 56.0492 53605 93 + 58.0649 3768.4 6 + 62.9994 123380 214 + 63.9946 2367.7 4 + 67.054 5131.2 8 + 72.0443 6431.1 11 + 78.0104 79701.3 138 + 80.0261 5242 9 + 82.0651 8346.4 14 + 84.0808 6098.2 10 + 92.0261 574608.2 999 + 98 3503.2 6 + 106.0051 8820.7 15 + 109.0049 1774 3 + 115.9662 2762 4 + 116.9503 27540 47 + 118.0051 4523.7 7 + 118.0418 6230.2 10 + 120.0574 44918.5 78 + 123.9718 2179.3 3 + 124.0157 6591.3 11 + 125.9505 11368.9 19 + 127.9662 7037.2 12 + 128.0258 6730.6 11 + 136.0158 11349.1 19 + 141.9818 14600.1 25 + 146.0365 4113.4 7 + 153.9819 168437.5 292 + 182.0137 1780 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA234825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA234825AF82PH.txt new file mode 100644 index 00000000000..8081322868d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA234825AF82PH.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-UFZ-WANA234825AF82PH +RECORD_TITLE: Ifosfamide; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ifosfamide +CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H15Cl2N2O2P +CH$EXACT_MASS: 260.02481971 +CH$SMILES: ClCCNP1(=O)OCCCN1CCCl +CH$IUPAC: InChI=1S/C7H15Cl2N2O2P/c8-2-4-10-14(12)11(6-3-9)5-1-7-13-14/h1-7H2,(H,10,12) +CH$LINK: CAS 3778-73-2 +CH$LINK: CHEBI 5864 +CH$LINK: KEGG D00343 +CH$LINK: PUBCHEM CID:3690 +CH$LINK: INCHIKEY HOMGKSMUEGBAAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3562 +CH$LINK: COMPTOX DTXSID7020760 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.030 min +MS$FOCUSED_ION: BASE_PEAK 307.1122 +MS$FOCUSED_ION: PRECURSOR_M/Z 261.0321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2372248 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9200000000-45580e3b830c65e5e2ca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0649 C3H8N+ 1 58.0651 -3.45 + 62.9994 CH4OP+ 2 62.9994 -0.97 + 63.9946 H3NOP+ 3 63.9947 -1.31 + 67.0541 C5H7+ 1 67.0542 -2.47 + 72.0442 C3H6NO+ 1 72.0444 -2.43 + 80.0261 C2H7ClN+ 2 80.0262 -0.97 + 82.0651 C5H8N+ 2 82.0651 -0.73 + 84.0808 C5H10N+ 2 84.0808 0.03 + 92.0261 C3H7ClN+ 3 92.0262 -0.72 + 98 CH5ClNO2+ 1 98.0003 -3.58 + 106.0051 C2H5NO2P+ 3 106.0052 -1.05 + 109.0048 C3H6ClO2+ 1 109.0051 -3.02 + 115.966 ClH4NO2P+ 3 115.9663 -2.41 + 116.9501 CH3Cl2O2+ 1 116.9505 -2.74 + 118.0051 C3H5NO2P+ 3 118.0052 -1.13 + 118.0417 C5H9ClN+ 3 118.0418 -0.5 + 120.0574 C5H11ClN+ 3 120.0575 -0.57 + 124.0158 C3H7ClNO2+ 1 124.016 -1.7 + 125.9505 CH2ClNO2P+ 2 125.9506 -0.97 + 127.9661 CH4ClNO2P+ 3 127.9663 -1.31 + 128.0261 C6H7ClN+ 3 128.0262 -0.61 + 132.0808 C5H13N2P+ 1 132.0811 -1.94 + 136.0156 C4H7ClNO2+ 2 136.016 -2.55 + 141.9817 C2H6ClNO2P+ 3 141.9819 -1.27 + 153.9818 C3H6ClNO2P+ 4 153.9819 -0.74 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 58.0649 6459.1 10 + 62.9994 249254.9 420 + 63.9946 6248.3 10 + 67.0541 6711.2 11 + 72.0442 3854.4 6 + 80.0261 6225.8 10 + 82.0651 9851.8 16 + 84.0808 5363.2 9 + 92.0261 591586.9 999 + 98 6111.4 10 + 106.0051 9652.4 16 + 109.0048 2751.6 4 + 115.966 2637 4 + 116.9501 22674.3 38 + 118.0051 3017 5 + 118.0417 4049.9 6 + 120.0574 31011.4 52 + 124.0158 6594.7 11 + 125.9505 12948.7 21 + 127.9661 9381.8 15 + 128.0261 9289 15 + 132.0808 1896.8 3 + 136.0156 8257.7 13 + 141.9817 10151.4 17 + 153.9818 99437.1 167 +// diff --git a/UFZ/MSBNK-UFZ-WANA235201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA235201AD6CPH.txt new file mode 100644 index 00000000000..879c8783f9b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA235201AD6CPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA235201AD6CPH +RECORD_TITLE: Sulfathiazole; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Sulfathiazole +CH$NAME: 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H9N3O2S2 +CH$EXACT_MASS: 255.013618528 +CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1 +CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +CH$LINK: CAS 72-14-0 +CH$LINK: CHEBI 9337 +CH$LINK: KEGG C11169 +CH$LINK: PUBCHEM CID:5340 +CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5148 +CH$LINK: COMPTOX DTXSID8026068 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.694 min +MS$FOCUSED_ION: BASE_PEAK 157.0357 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0209 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3871556.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0090000000-ab357c4201dea2976082 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0495 C6H6N+ 1 92.0495 0.61 + 108.0447 C6H6NO+ 1 108.0444 2.99 + 156.0116 C6H6NO2S+ 1 156.0114 1.48 + 256.0211 C9H10N3O2S2+ 1 256.0209 0.89 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 92.0495 2263.5 2 + 108.0447 2061.1 2 + 156.0116 34182.3 38 + 256.0211 880937.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA235203B085PH.txt b/UFZ/MSBNK-UFZ-WANA235203B085PH.txt new file mode 100644 index 00000000000..f3ff7ed368a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA235203B085PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA235203B085PH +RECORD_TITLE: Sulfathiazole; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Sulfathiazole +CH$NAME: 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H9N3O2S2 +CH$EXACT_MASS: 255.013618528 +CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1 +CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +CH$LINK: CAS 72-14-0 +CH$LINK: CHEBI 9337 +CH$LINK: KEGG C11169 +CH$LINK: PUBCHEM CID:5340 +CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5148 +CH$LINK: COMPTOX DTXSID8026068 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.694 min +MS$FOCUSED_ION: BASE_PEAK 157.0357 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0209 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3871556.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0490000000-969955f970fe0b4dfd1c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0496 C6H6N+ 1 92.0495 1.6 + 101.0169 C3H5N2S+ 1 101.0168 0.96 + 108.0446 C6H6NO+ 1 108.0444 1.86 + 156.0117 C6H6NO2S+ 1 156.0114 1.87 + 162.9635 C3H3N2O2S2+ 1 162.963 2.55 + 190.0436 C9H8N3S+ 1 190.0433 1.34 + 256.0212 C9H10N3O2S2+ 1 256.0209 1.37 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 92.0496 26321.4 38 + 101.0169 10661.1 15 + 108.0446 47785.1 69 + 156.0117 277650.9 402 + 162.9635 1202.7 1 + 190.0436 3555.5 5 + 256.0212 689432.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA235205070APH.txt b/UFZ/MSBNK-UFZ-WANA235205070APH.txt new file mode 100644 index 00000000000..3a21e2fa1e4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA235205070APH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA235205070APH +RECORD_TITLE: Sulfathiazole; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Sulfathiazole +CH$NAME: 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H9N3O2S2 +CH$EXACT_MASS: 255.013618528 +CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1 +CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +CH$LINK: CAS 72-14-0 +CH$LINK: CHEBI 9337 +CH$LINK: KEGG C11169 +CH$LINK: PUBCHEM CID:5340 +CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5148 +CH$LINK: COMPTOX DTXSID8026068 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.694 min +MS$FOCUSED_ION: BASE_PEAK 157.0357 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0209 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3871556.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0920000000-47476189a4ace03b2051 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 1.12 + 92.0498 C6H6N+ 1 92.0495 3.84 + 101.0172 C3H5N2S+ 1 101.0168 3.91 + 108.0448 C6H6NO+ 1 108.0444 3.84 + 156.012 C6H6NO2S+ 1 156.0114 3.73 + 162.9637 C3H3N2O2S2+ 1 162.963 3.77 + 190.044 C9H8N3S+ 1 190.0433 3.51 + 256.0217 C9H10N3O2S2+ 1 256.0209 3.28 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 65.0386 2556.3 3 + 92.0498 73615.8 113 + 101.0172 33359.7 51 + 108.0448 126729.1 196 + 156.012 645800.8 999 + 162.9637 4984.5 7 + 190.044 5683.8 8 + 256.0217 207317.4 320 +// diff --git a/UFZ/MSBNK-UFZ-WANA235211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA235211C9CFPH.txt new file mode 100644 index 00000000000..149bdc73dcd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA235211C9CFPH.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-UFZ-WANA235211C9CFPH +RECORD_TITLE: Sulfathiazole; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Sulfathiazole +CH$NAME: 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H9N3O2S2 +CH$EXACT_MASS: 255.013618528 +CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1 +CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +CH$LINK: CAS 72-14-0 +CH$LINK: CHEBI 9337 +CH$LINK: KEGG C11169 +CH$LINK: PUBCHEM CID:5340 +CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5148 +CH$LINK: COMPTOX DTXSID8026068 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.721 min +MS$FOCUSED_ION: BASE_PEAK 157.0357 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0209 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3837261.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-1900000000-d0f8cb0ceaf7ed44c79e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.16 + 80.0494 C5H6N+ 1 80.0495 -0.73 + 92.0496 C6H6N+ 1 92.0495 1.38 + 94.0652 C6H8N+ 1 94.0651 1.25 + 100.009 C3H4N2S+ 1 100.009 0.66 + 101.0169 C3H5N2S+ 1 101.0168 1.25 + 108.0445 C6H6NO+ 1 108.0444 1.16 + 110.0601 C6H8NO+ 1 110.06 0.72 + 120.0557 C6H6N3+ 1 120.0556 0.95 + 140.0169 C6H6NOS+ 1 140.0165 3.34 + 156.0116 C6H6NO2S+ 1 156.0114 1.31 + 162.9634 C3H3N2O2S2+ 1 162.963 2.16 + 190.0435 C9H8N3S+ 1 190.0433 1.04 + 256.0212 C9H10N3O2S2+ 1 256.0209 1 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 65.0385 14531.8 15 + 80.0494 1140.8 1 + 92.0496 250786.3 271 + 94.0652 2674.4 2 + 100.009 1322.4 1 + 101.0169 68045 73 + 108.0445 330769.1 357 + 110.0601 6327.3 6 + 120.0557 5025.8 5 + 140.0169 1986.6 2 + 156.0116 923075.1 999 + 162.9634 4162.7 4 + 190.0435 6746.4 7 + 256.0212 46994.3 50 +// diff --git a/UFZ/MSBNK-UFZ-WANA235213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA235213D9F1PH.txt new file mode 100644 index 00000000000..ccc4e30bd88 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA235213D9F1PH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA235213D9F1PH +RECORD_TITLE: Sulfathiazole; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Sulfathiazole +CH$NAME: 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H9N3O2S2 +CH$EXACT_MASS: 255.013618528 +CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1 +CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +CH$LINK: CAS 72-14-0 +CH$LINK: CHEBI 9337 +CH$LINK: KEGG C11169 +CH$LINK: PUBCHEM CID:5340 +CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5148 +CH$LINK: COMPTOX DTXSID8026068 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.721 min +MS$FOCUSED_ION: BASE_PEAK 157.0357 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0209 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3837261.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-4900000000-a2f51d2d1a9a3f6d988b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0387 C5H5+ 1 65.0386 1.89 + 80.0499 C5H6N+ 1 80.0495 4.7 + 92.0499 C6H6N+ 1 92.0495 4.45 + 100.0094 C3H4N2S+ 1 100.009 4.02 + 101.0172 C3H5N2S+ 1 101.0168 4.27 + 108.0448 C6H6NO+ 1 108.0444 4.2 + 110.0605 C6H8NO+ 1 110.06 3.91 + 120.0561 C6H6N3+ 1 120.0556 4.06 + 133.9599 C2H2N2OS2+ 1 133.9603 -2.71 + 140.0168 C6H6NOS+ 1 140.0165 2.58 + 156.012 C6H6NO2S+ 1 156.0114 4.15 + 162.9633 C3H3N2O2S2+ 1 162.963 1.6 + 256.0222 C9H10N3O2S2+ 1 256.0209 4.93 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 65.0387 28121.9 55 + 80.0499 1273.9 2 + 92.0499 445581.3 882 + 100.0094 4295.7 8 + 101.0172 66746.1 132 + 108.0448 450763.1 892 + 110.0605 13417.1 26 + 120.0561 10141.3 20 + 133.9599 4897.4 9 + 140.0168 3267.6 6 + 156.012 504678.9 999 + 162.9633 3232.6 6 + 256.0222 3409 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA2352155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2352155BE0PH.txt new file mode 100644 index 00000000000..bea73382dc9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2352155BE0PH.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-UFZ-WANA2352155BE0PH +RECORD_TITLE: Sulfathiazole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Sulfathiazole +CH$NAME: 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H9N3O2S2 +CH$EXACT_MASS: 255.013618528 +CH$SMILES: NC1=CC=C(C=C1)S(=O)(=O)NC1=NC=CS1 +CH$IUPAC: InChI=1S/C9H9N3O2S2/c10-7-1-3-8(4-2-7)16(13,14)12-9-11-5-6-15-9/h1-6H,10H2,(H,11,12) +CH$LINK: CAS 72-14-0 +CH$LINK: CHEBI 9337 +CH$LINK: KEGG C11169 +CH$LINK: PUBCHEM CID:5340 +CH$LINK: INCHIKEY JNMRHUJNCSQMMB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5148 +CH$LINK: COMPTOX DTXSID8026068 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.721 min +MS$FOCUSED_ION: BASE_PEAK 157.0357 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.0209 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3837261.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4l-7900000000-0cf709e1921ba31517eb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.58 + 80.0495 C5H6N+ 1 80.0495 0.03 + 92.0497 C6H6N+ 1 92.0495 1.96 + 94.0655 C6H8N+ 1 94.0651 3.6 + 100.0091 C3H4N2S+ 1 100.009 0.97 + 101.017 C3H5N2S+ 1 101.0168 1.85 + 108.0446 C6H6NO+ 1 108.0444 1.8 + 110.0602 C6H8NO+ 1 110.06 1.34 + 120.0558 C6H6N3+ 1 120.0556 1.71 + 156.0117 C6H6NO2S+ 1 156.0114 2 + 190.0439 C9H8N3S+ 1 190.0433 2.73 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 65.0385 38101.1 70 + 80.0495 1503.9 2 + 92.0497 540697.9 999 + 94.0655 1162.2 2 + 100.0091 4246.4 7 + 101.017 60835.8 112 + 108.0446 448359.7 828 + 110.0602 29061.6 53 + 120.0558 11228.1 20 + 156.0117 175827.8 324 + 190.0439 3317.4 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA237701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA237701AD6CPH.txt new file mode 100644 index 00000000000..08c8013bedd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA237701AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA237701AD6CPH +RECORD_TITLE: Bupirimate; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bupirimate +CH$NAME: [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H24N4O3S +CH$EXACT_MASS: 316.156911628 +CH$SMILES: CCCCC1=C(C)N=C(NCC)N=C1OS(=O)(=O)N(C)C +CH$IUPAC: InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16) +CH$LINK: CAS 58694-46-5 +CH$LINK: CHEBI 81952 +CH$LINK: KEGG C18776 +CH$LINK: PUBCHEM CID:38884 +CH$LINK: INCHIKEY DSKJPMWIHSOYEA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35588 +CH$LINK: COMPTOX DTXSID6041688 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.821 min +MS$FOCUSED_ION: BASE_PEAK 317.1648 +MS$FOCUSED_ION: PRECURSOR_M/Z 317.1642 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 68308424 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0009000000-69f561ee8281a2a0c901 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 317.164 C13H25N4O3S+ 1 317.1642 -0.73 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 317.164 12492420 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA237703B085PH.txt b/UFZ/MSBNK-UFZ-WANA237703B085PH.txt new file mode 100644 index 00000000000..614a49c2b95 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA237703B085PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA237703B085PH +RECORD_TITLE: Bupirimate; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bupirimate +CH$NAME: [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H24N4O3S +CH$EXACT_MASS: 316.156911628 +CH$SMILES: CCCCC1=C(C)N=C(NCC)N=C1OS(=O)(=O)N(C)C +CH$IUPAC: InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16) +CH$LINK: CAS 58694-46-5 +CH$LINK: CHEBI 81952 +CH$LINK: KEGG C18776 +CH$LINK: PUBCHEM CID:38884 +CH$LINK: INCHIKEY DSKJPMWIHSOYEA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35588 +CH$LINK: COMPTOX DTXSID6041688 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.821 min +MS$FOCUSED_ION: BASE_PEAK 317.1648 +MS$FOCUSED_ION: PRECURSOR_M/Z 317.1642 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 68308424 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0009000000-4ed2a0f1763078ca8bc0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 209.152 C11H19N3O+ 1 209.1523 -1.47 + 210.1599 C11H20N3O+ 1 210.1601 -0.8 + 237.2074 C13H25N4+ 1 237.2074 0.23 + 272.1059 C11H18N3O3S+ 1 272.1063 -1.43 + 317.1639 C13H25N4O3S+ 1 317.1642 -1.01 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 209.152 55610.3 4 + 210.1599 39986.7 2 + 237.2074 128748 9 + 272.1059 55526.3 4 + 317.1639 13397560 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA237705070APH.txt b/UFZ/MSBNK-UFZ-WANA237705070APH.txt new file mode 100644 index 00000000000..1f9ef51952e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA237705070APH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA237705070APH +RECORD_TITLE: Bupirimate; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bupirimate +CH$NAME: [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H24N4O3S +CH$EXACT_MASS: 316.156911628 +CH$SMILES: CCCCC1=C(C)N=C(NCC)N=C1OS(=O)(=O)N(C)C +CH$IUPAC: InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16) +CH$LINK: CAS 58694-46-5 +CH$LINK: CHEBI 81952 +CH$LINK: KEGG C18776 +CH$LINK: PUBCHEM CID:38884 +CH$LINK: INCHIKEY DSKJPMWIHSOYEA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35588 +CH$LINK: COMPTOX DTXSID6041688 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.821 min +MS$FOCUSED_ION: BASE_PEAK 317.1648 +MS$FOCUSED_ION: PRECURSOR_M/Z 317.1642 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 68308424 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0139000000-f02001610b524ac302a9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 150.1024 C8H12N3+ 1 150.1026 -1.24 + 151.1231 C9H15N2+ 3 151.123 0.55 + 166.0974 C8H12N3O+ 1 166.0975 -0.64 + 167.105 C8H13N3O+ 1 167.1053 -1.81 + 180.1491 C10H18N3+ 1 180.1495 -2.47 + 192.1494 C11H18N3+ 2 192.1495 -0.56 + 193.1332 C3H21N4O3S+ 2 193.1329 1.43 + 194.1283 C10H16N3O+ 1 194.1288 -2.46 + 208.1443 C11H18N3O+ 1 208.1444 -0.83 + 209.1522 C11H19N3O+ 1 209.1523 -0.52 + 210.1599 C11H20N3O+ 1 210.1601 -1.09 + 237.2071 C13H25N4+ 1 237.2074 -1.25 + 253.2024 C13H25N4O+ 1 253.2023 0.62 + 272.106 C11H18N3O3S+ 1 272.1063 -1.21 + 317.1638 C13H25N4O3S+ 1 317.1642 -1.21 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 150.1024 293533.7 43 + 151.1231 29292.2 4 + 166.0974 796602.6 118 + 167.105 77011.4 11 + 180.1491 40417.5 6 + 192.1494 137235.1 20 + 193.1332 47797.2 7 + 194.1283 50139.4 7 + 208.1443 297115.1 44 + 209.1522 367384.3 54 + 210.1599 598676.8 89 + 237.2071 676577 100 + 253.2024 25810.1 3 + 272.106 701414.6 104 + 317.1638 6698647 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA237711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA237711C9CFPH.txt new file mode 100644 index 00000000000..ce7b241f6e7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA237711C9CFPH.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-UFZ-WANA237711C9CFPH +RECORD_TITLE: Bupirimate; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bupirimate +CH$NAME: [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H24N4O3S +CH$EXACT_MASS: 316.156911628 +CH$SMILES: CCCCC1=C(C)N=C(NCC)N=C1OS(=O)(=O)N(C)C +CH$IUPAC: InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16) +CH$LINK: CAS 58694-46-5 +CH$LINK: CHEBI 81952 +CH$LINK: KEGG C18776 +CH$LINK: PUBCHEM CID:38884 +CH$LINK: INCHIKEY DSKJPMWIHSOYEA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35588 +CH$LINK: COMPTOX DTXSID6041688 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.823 min +MS$FOCUSED_ION: BASE_PEAK 317.1647 +MS$FOCUSED_ION: PRECURSOR_M/Z 317.1642 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 69431152 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-066r-0972000000-4660e420fc03609f7039 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0398 C4H5N2O+ 1 97.0396 1.28 + 108.0113 C2H6NO2S+ 1 108.0114 -0.87 + 110.0964 C7H12N+ 1 110.0964 -0.68 + 137.1069 C8H13N2+ 2 137.1073 -3.17 + 138.0662 C6H8N3O+ 1 138.0662 0.13 + 138.0916 C8H12NO+ 1 138.0913 2.19 + 139.0737 C6H9N3O+ 1 139.074 -1.96 + 140.1068 C8H14NO+ 2 140.107 -1.56 + 140.143 C9H18N+ 2 140.1434 -2.82 + 148.0864 C8H10N3+ 1 148.0869 -3.58 + 150.1025 C8H12N3+ 1 150.1026 -0.8 + 151.1227 C9H15N2+ 2 151.123 -1.83 + 153.0893 C7H11N3O+ 1 153.0897 -2.44 + 165.0897 C8H11N3O+ 1 165.0897 0.24 + 165.102 C9H13N2O+ 2 165.1022 -1.53 + 165.1372 C2H21N4O2S+ 1 165.138 -4.93 + 166.0974 C8H12N3O+ 1 166.0975 -0.77 + 167.1051 C8H13N3O+ 1 167.1053 -1.13 + 180.1131 C9H14N3O+ 1 180.1131 -0.05 + 180.1494 C10H18N3+ 2 180.1495 -0.78 + 181.121 C9H15N3O+ 1 181.121 0.04 + 192.1494 C11H18N3+ 2 192.1495 -0.53 + 193.1334 C11H17N2O+ 2 193.1335 -0.8 + 194.1287 C10H16N3O+ 1 194.1288 -0.69 + 208.1443 C11H18N3O+ 1 208.1444 -0.64 + 209.1521 C11H19N3O+ 1 209.1523 -0.7 + 210.1599 C11H20N3O+ 1 210.1601 -0.9 + 224.1755 C12H22N3O+ 1 224.1757 -1.05 + 237.2072 C13H25N4+ 1 237.2074 -0.54 + 244.0747 C9H14N3O3S+ 1 244.075 -1.19 + 254.0957 C11H16N3O2S+ 1 254.0958 -0.27 + 272.1062 C11H18N3O3S+ 1 272.1063 -0.55 + 317.1639 C13H25N4O3S+ 1 317.1642 -0.83 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 97.0398 34238.8 6 + 108.0113 3572411 666 + 110.0964 58415.6 10 + 137.1069 49740.3 9 + 138.0662 55674.7 10 + 138.0916 35407.1 6 + 139.0737 46863.6 8 + 140.1068 314221 58 + 140.143 37303 6 + 148.0864 59601.2 11 + 150.1025 1486610.5 277 + 151.1227 167055.9 31 + 153.0893 48101.2 8 + 165.0897 48252.2 8 + 165.102 163166.9 30 + 165.1372 28869.8 5 + 166.0974 5358464 999 + 167.1051 690502.2 128 + 180.1131 100717.7 18 + 180.1494 413088.9 77 + 181.121 96145.2 17 + 192.1494 450885.9 84 + 193.1334 351932.4 65 + 194.1287 445171.4 82 + 208.1443 2488211 463 + 209.1521 728625.1 135 + 210.1599 3881515.5 723 + 224.1755 199420.7 37 + 237.2072 2008362 374 + 244.0747 85824.5 16 + 254.0957 52354.8 9 + 272.1062 2613238.2 487 + 317.1639 4579096.5 853 +// diff --git a/UFZ/MSBNK-UFZ-WANA237713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA237713D9F1PH.txt new file mode 100644 index 00000000000..1f7b9561e55 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA237713D9F1PH.txt @@ -0,0 +1,114 @@ +ACCESSION: MSBNK-UFZ-WANA237713D9F1PH +RECORD_TITLE: Bupirimate; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bupirimate +CH$NAME: [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H24N4O3S +CH$EXACT_MASS: 316.156911628 +CH$SMILES: CCCCC1=C(C)N=C(NCC)N=C1OS(=O)(=O)N(C)C +CH$IUPAC: InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16) +CH$LINK: CAS 58694-46-5 +CH$LINK: CHEBI 81952 +CH$LINK: KEGG C18776 +CH$LINK: PUBCHEM CID:38884 +CH$LINK: INCHIKEY DSKJPMWIHSOYEA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35588 +CH$LINK: COMPTOX DTXSID6041688 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.823 min +MS$FOCUSED_ION: BASE_PEAK 317.1647 +MS$FOCUSED_ION: PRECURSOR_M/Z 317.1642 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 69431152 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0cdi-0940000000-05d9e7e9573207c32582 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0395 C4H5N2O+ 1 97.0396 -1.63 + 98.0603 C5H8NO+ 1 98.06 2.63 + 108.0113 C2H6NO2S+ 1 108.0114 -1.01 + 110.0964 C7H12N+ 1 110.0964 -0.33 + 137.1074 C8H13N2+ 2 137.1073 0.72 + 138.066 C6H8N3O+ 1 138.0662 -1.53 + 138.0909 C8H12NO+ 2 138.0913 -3 + 138.1026 C7H12N3+ 2 138.1026 0.29 + 139.0738 C6H9N3O+ 1 139.074 -1.19 + 139.1229 C8H15N2+ 2 139.123 -0.51 + 140.1068 C8H14NO+ 2 140.107 -1.12 + 148.0868 C8H10N3+ 1 148.0869 -1.11 + 150.1024 C8H12N3+ 1 150.1026 -0.9 + 151.1227 C9H15N2+ 2 151.123 -1.72 + 152.0819 C7H10N3O+ 1 152.0818 0.56 + 165.0896 C8H11N3O+ 1 165.0897 -0.4 + 165.1021 C9H13N2O+ 2 165.1022 -0.88 + 166.0973 C8H12N3O+ 1 166.0975 -0.86 + 167.1051 C8H13N3O+ 1 167.1053 -1.22 + 180.1131 C9H14N3O+ 1 180.1131 -0.39 + 180.1494 C10H18N3+ 2 180.1495 -0.44 + 181.1207 C9H15N3O+ 1 181.121 -1.56 + 182.1283 C9H16N3O+ 1 182.1288 -2.8 + 192.1492 C11H18N3+ 1 192.1495 -1.72 + 193.1335 C11H17N2O+ 2 193.1335 -0.25 + 194.1287 C10H16N3O+ 1 194.1288 -0.3 + 208.1443 C11H18N3O+ 1 208.1444 -0.78 + 209.1522 C11H19N3O+ 1 209.1523 -0.33 + 210.1599 C11H20N3O+ 1 210.1601 -0.97 + 224.1755 C12H22N3O+ 1 224.1757 -0.92 + 237.2071 C13H25N4+ 1 237.2074 -0.99 + 244.0747 C9H14N3O3S+ 1 244.075 -1.19 + 272.1062 C11H18N3O3S+ 1 272.1063 -0.66 + 317.164 C13H25N4O3S+ 1 317.1642 -0.64 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 97.0395 83069.7 15 + 98.0603 36664.9 6 + 108.0113 5451041.5 999 + 110.0964 112818.3 20 + 137.1074 47226.4 8 + 138.066 84203.3 15 + 138.0909 98953.8 18 + 138.1026 49286.4 9 + 139.0738 124569.9 22 + 139.1229 32931.7 6 + 140.1068 827889.1 151 + 148.0868 122361.6 22 + 150.1024 1259696.5 230 + 151.1227 145611.1 26 + 152.0819 78448.2 14 + 165.0896 237644.8 43 + 165.1021 500978.4 91 + 166.0973 4883034.5 894 + 167.1051 679979.6 124 + 180.1131 155669.3 28 + 180.1494 410975.8 75 + 181.1207 60048 11 + 182.1283 105201.2 19 + 192.1492 150798.6 27 + 193.1335 387555.2 71 + 194.1287 488656.1 89 + 208.1443 2246126 411 + 209.1522 143367.5 26 + 210.1599 3910129 716 + 224.1755 292170.9 53 + 237.2071 1045941.1 191 + 244.0747 157656 28 + 272.1062 797741.6 146 + 317.164 371308.9 68 +// diff --git a/UFZ/MSBNK-UFZ-WANA2377155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2377155BE0PH.txt new file mode 100644 index 00000000000..461b3fc8387 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2377155BE0PH.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-UFZ-WANA2377155BE0PH +RECORD_TITLE: Bupirimate; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bupirimate +CH$NAME: [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H24N4O3S +CH$EXACT_MASS: 316.156911628 +CH$SMILES: CCCCC1=C(C)N=C(NCC)N=C1OS(=O)(=O)N(C)C +CH$IUPAC: InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16) +CH$LINK: CAS 58694-46-5 +CH$LINK: CHEBI 81952 +CH$LINK: KEGG C18776 +CH$LINK: PUBCHEM CID:38884 +CH$LINK: INCHIKEY DSKJPMWIHSOYEA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 35588 +CH$LINK: COMPTOX DTXSID6041688 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.823 min +MS$FOCUSED_ION: BASE_PEAK 317.1647 +MS$FOCUSED_ION: PRECURSOR_M/Z 317.1642 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 69431152 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0aor-0920000000-7c9694595853c97646d3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0396 C4H5N2O+ 1 97.0396 -0.13 + 98.06 C5H8NO+ 1 98.06 -0.02 + 108.0113 C2H6NO2S+ 1 108.0114 -0.37 + 110.0963 C7H12N+ 1 110.0964 -1.09 + 112.1124 C7H14N+ 2 112.1121 3.21 + 137.1073 C8H13N2+ 3 137.1073 0.06 + 138.0662 C6H8N3O+ 1 138.0662 0.02 + 138.0915 C8H12NO+ 1 138.0913 1.31 + 138.1027 C7H12N3+ 2 138.1026 0.73 + 139.074 C6H9N3O+ 1 139.074 -0.31 + 139.1231 C8H15N2+ 2 139.123 0.81 + 140.1069 C8H14NO+ 2 140.107 -0.58 + 148.0869 C8H10N3+ 2 148.0869 -0.08 + 150.1025 C8H12N3+ 2 150.1026 -0.19 + 151.123 C9H15N2+ 3 151.123 0.4 + 152.0817 C7H10N3O+ 1 152.0818 -0.74 + 153.0899 C7H11N3O+ 1 153.0897 1.75 + 154.0977 C7H12N3O+ 1 154.0975 1.43 + 165.0897 C8H11N3O+ 1 165.0897 0.06 + 165.1022 C9H13N2O+ 2 165.1022 -0.14 + 166.0975 C8H12N3O+ 1 166.0975 -0.22 + 167.1051 C8H13N3O+ 1 167.1053 -1.31 + 180.1131 C9H14N3O+ 1 180.1131 -0.31 + 180.1494 C10H18N3+ 2 180.1495 -0.52 + 181.1213 C9H15N3O+ 1 181.121 1.98 + 182.1288 C9H16N3O+ 1 182.1288 0.05 + 192.1494 C11H18N3+ 2 192.1495 -0.45 + 193.1335 C11H17N2O+ 2 193.1335 -0.17 + 194.1288 C10H16N3O+ 1 194.1288 0.17 + 208.1444 C11H18N3O+ 1 208.1444 -0.05 + 210.16 C11H20N3O+ 1 210.1601 -0.32 + 224.1755 C12H22N3O+ 1 224.1757 -0.85 + 237.2074 C13H25N4+ 1 237.2074 -0.03 + 244.075 C9H14N3O3S+ 1 244.075 -0.13 + 272.1064 C11H18N3O3S+ 1 272.1063 0.23 + 317.1646 C13H25N4O3S+ 1 317.1642 1.28 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 97.0396 74053.6 24 + 98.06 116610.5 38 + 108.0113 3029192.8 999 + 110.0963 81661.4 26 + 112.1124 9158.9 3 + 137.1073 16256.3 5 + 138.0662 135080 44 + 138.0915 47098.2 15 + 138.1027 53194.7 17 + 139.074 122087.1 40 + 139.1231 31219.1 10 + 140.1069 811399.8 267 + 148.0869 48375.5 15 + 150.1025 556909.1 183 + 151.123 28741.1 9 + 152.0817 66041.7 21 + 153.0899 11945.4 3 + 154.0977 11893.3 3 + 165.0897 221037.2 72 + 165.1022 402759.9 132 + 166.0975 2137453.2 704 + 167.1051 302481.5 99 + 180.1131 112579.1 37 + 180.1494 139791.8 46 + 181.1213 24313.2 8 + 182.1288 137715.6 45 + 192.1494 43692.6 14 + 193.1335 243047 80 + 194.1288 307996.2 101 + 208.1444 642827.2 211 + 210.16 1708893.6 563 + 224.1755 117087.3 38 + 237.2074 283322.3 93 + 244.075 70284.3 23 + 272.1064 78368.4 25 + 317.1646 10898.5 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA2378213166PH.txt b/UFZ/MSBNK-UFZ-WANA2378213166PH.txt new file mode 100644 index 00000000000..7b85036502f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2378213166PH.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-UFZ-WANA2378213166PH +RECORD_TITLE: Clothianidin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clothianidin +CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H8ClN5O2S +CH$EXACT_MASS: 249.008723176 +CH$SMILES: CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +CH$LINK: CAS 15203-78-8 +CH$LINK: KEGG C18508 +CH$LINK: PUBCHEM CID:213027 +CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184723 +CH$LINK: COMPTOX DTXSID2034465 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.688 min +MS$FOCUSED_ION: BASE_PEAK 230.0076 +MS$FOCUSED_ION: PRECURSOR_M/Z 250.016 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4023444.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03e9-0900000000-46e68f052fe65c797510 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0337 C3H4N+ 1 54.0338 -2.55 + 57.0447 C2H5N2+ 1 57.0447 -0.43 + 70.9951 C3H3S+ 1 70.995 1.5 + 86.0061 C3H4NS+ 1 86.0059 2.5 + 109.0638 C5H7N3+ 1 109.0634 3.56 + 110.0716 C5H8N3+ 1 110.0713 3.04 + 111.0795 C5H9N3+ 1 111.0791 3.5 + 113.0171 C4H5N2S+ 1 113.0168 2.88 + 131.9673 C4H3ClNS+ 1 131.9669 2.88 + 132.9752 C4H4ClNS+ 1 132.9747 3.21 + 142.0438 C5H8N3S+ 1 142.0433 3.07 + 146.9783 C4H4ClN2S+ 1 146.9778 3.49 + 147.9862 C4H5ClN2S+ 1 147.9856 3.47 + 153.0232 C5H5N4S+ 1 153.0229 1.42 + 167.039 C6H7N4S+ 1 167.0386 2.38 + 168.0472 C6H8N4S+ 1 168.0464 4.55 + 169.0547 C6H9N4S+ 1 169.0542 2.54 + 174.9731 C5H4ClN2OS+ 1 174.9727 1.82 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 54.0337 1467.6 15 + 57.0447 1571.9 16 + 70.9951 6932.1 74 + 86.0061 3968.5 42 + 109.0638 1464.4 15 + 110.0716 38383.1 414 + 111.0795 19269.2 208 + 113.0171 61968.3 669 + 131.9673 92485.8 999 + 132.9752 1474.4 15 + 142.0438 3449.1 37 + 146.9783 4504.9 48 + 147.9862 3125 33 + 153.0232 2093.8 22 + 167.039 2345.7 25 + 168.0472 2409.2 26 + 169.0547 23160.3 250 + 174.9731 3886.9 41 +// diff --git a/UFZ/MSBNK-UFZ-WANA2378237762PH.txt b/UFZ/MSBNK-UFZ-WANA2378237762PH.txt new file mode 100644 index 00000000000..45cf8b3baaf --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2378237762PH.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-UFZ-WANA2378237762PH +RECORD_TITLE: Clothianidin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clothianidin +CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H8ClN5O2S +CH$EXACT_MASS: 249.008723176 +CH$SMILES: CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +CH$LINK: CAS 15203-78-8 +CH$LINK: KEGG C18508 +CH$LINK: PUBCHEM CID:213027 +CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184723 +CH$LINK: COMPTOX DTXSID2034465 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.688 min +MS$FOCUSED_ION: BASE_PEAK 230.0076 +MS$FOCUSED_ION: PRECURSOR_M/Z 250.016 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4023444.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03e9-1900000000-bff51c672ee31af7fcc5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0337 C3H4N+ 1 54.0338 -1.57 + 57.0446 C2H5N2+ 1 57.0447 -3.04 + 70.995 C3H3S+ 1 70.995 0.1 + 86.006 C3H4NS+ 1 86.0059 1.53 + 96.0558 C4H6N3+ 1 96.0556 2.05 + 109.0635 C5H7N3+ 1 109.0634 0.13 + 110.0715 C5H8N3+ 1 110.0713 1.86 + 111.0793 C5H9N3+ 1 111.0791 1.85 + 113.017 C4H5N2S+ 1 113.0168 1.8 + 118.9594 C3H2ClNS+ 1 118.9591 2.57 + 119.9672 C3H3ClNS+ 1 119.9669 2.35 + 131.9671 C4H3ClNS+ 1 131.9669 1.61 + 132.9749 C4H4ClNS+ 1 132.9747 1.37 + 142.0439 C5H8N3S+ 1 142.0433 3.93 + 146.9781 C4H4ClN2S+ 1 146.9778 1.83 + 147.9861 C4H5ClN2S+ 1 147.9856 3.05 + 153.023 C5H5N4S+ 1 153.0229 0.32 + 167.0392 C6H7N4S+ 1 167.0386 3.47 + 169.0545 C6H9N4S+ 1 169.0542 1.54 + 174.9731 C5H4ClN2OS+ 1 174.9727 2.25 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 54.0337 2401.6 29 + 57.0446 3419.5 41 + 70.995 13209.1 160 + 86.006 6195.7 75 + 96.0558 3288.8 39 + 109.0635 1750.7 21 + 110.0715 36501.4 442 + 111.0793 27026 327 + 113.017 72095.9 873 + 118.9594 1593.2 19 + 119.9672 3013.3 36 + 131.9671 82457.8 999 + 132.9749 3423.6 41 + 142.0439 2989.5 36 + 146.9781 4740.2 57 + 147.9861 3017.1 36 + 153.023 3019.5 36 + 167.0392 1886.8 22 + 169.0545 10056 121 + 174.9731 1636.2 19 +// diff --git a/UFZ/MSBNK-UFZ-WANA237825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA237825AF82PH.txt new file mode 100644 index 00000000000..740919f89ba --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA237825AF82PH.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-UFZ-WANA237825AF82PH +RECORD_TITLE: Clothianidin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Clothianidin +CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H8ClN5O2S +CH$EXACT_MASS: 249.008723176 +CH$SMILES: CN\C(NCC1=CN=C(Cl)S1)=N/[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H8ClN5O2S/c1-8-6(11-12(13)14)10-3-4-2-9-5(7)15-4/h2H,3H2,1H3,(H2,8,10,11) +CH$LINK: CAS 15203-78-8 +CH$LINK: KEGG C18508 +CH$LINK: PUBCHEM CID:213027 +CH$LINK: INCHIKEY PGOOBECODWQEAB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 184723 +CH$LINK: COMPTOX DTXSID2034465 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.688 min +MS$FOCUSED_ION: BASE_PEAK 230.0076 +MS$FOCUSED_ION: PRECURSOR_M/Z 250.016 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4023444.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03e9-1900000000-789ee718c7126ac571a7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0338 C3H4N+ 1 54.0338 -1.21 + 57.0447 C2H5N2+ 1 57.0447 -1.1 + 70.9951 C3H3S+ 1 70.995 1.29 + 86.0062 C3H4NS+ 1 86.0059 3.48 + 96.0558 C4H6N3+ 1 96.0556 2.2 + 110.0716 C5H8N3+ 1 110.0713 2.97 + 111.0794 C5H9N3+ 1 111.0791 2.74 + 113.0171 C4H5N2S+ 1 113.0168 2.67 + 118.9593 C3H2ClNS+ 1 118.9591 2.05 + 119.9673 C3H3ClNS+ 1 119.9669 2.99 + 131.9673 C4H3ClNS+ 1 131.9669 2.65 + 132.9751 C4H4ClNS+ 1 132.9747 2.64 + 142.0435 C5H8N3S+ 1 142.0433 0.93 + 146.9781 C4H4ClN2S+ 1 146.9778 1.83 + 147.9859 C4H5ClN2S+ 1 147.9856 1.51 + 153.0231 C5H5N4S+ 1 153.0229 1.22 + 167.039 C6H7N4S+ 1 167.0386 2.56 + 169.0545 C6H9N4S+ 1 169.0542 1.27 + 174.9732 C5H4ClN2OS+ 1 174.9727 2.77 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 54.0338 4344.6 58 + 57.0447 5127.6 68 + 70.9951 23808 319 + 86.0062 11558.6 155 + 96.0558 5300.8 71 + 110.0716 37542.2 504 + 111.0794 29889.8 401 + 113.0171 72030.6 967 + 118.9593 1509.2 20 + 119.9673 3532.8 47 + 131.9673 74347.6 999 + 132.9751 4297.3 57 + 142.0435 2249.1 30 + 146.9781 5054.3 67 + 147.9859 1526.2 20 + 153.0231 1754.9 23 + 167.039 1411.4 18 + 169.0545 4991.6 67 + 174.9732 1442.7 19 +// diff --git a/UFZ/MSBNK-UFZ-WANA238011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA238011C9CFPH.txt new file mode 100644 index 00000000000..e789b0203f6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238011C9CFPH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA238011C9CFPH +RECORD_TITLE: Difenoconazole; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Difenoconazole +CH$NAME: 1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H17Cl2N3O3 +CH$EXACT_MASS: 405.064696764 +CH$SMILES: CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1 +CH$IUPAC: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 +CH$LINK: CAS 119446-68-3 +CH$LINK: CHEBI 81760 +CH$LINK: KEGG C18459 +CH$LINK: PUBCHEM CID:86173 +CH$LINK: INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77730 +CH$LINK: COMPTOX DTXSID4032372 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.922 min +MS$FOCUSED_ION: BASE_PEAK 406.0729 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.072 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10746717 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-f77dbdaf176b03093cac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 164.0386 C10H9Cl+ 1 164.0387 -1.03 + 251.0024 C13H9Cl2O+ 2 251.0025 -0.56 + 263.001 C12H7Cl2N3+ 3 263.0012 -0.46 + 264.9813 C13H7Cl2O2+ 2 264.9818 -1.56 + 291.0335 C16H13Cl2O+ 2 291.0338 -0.9 + 323.0232 C16H13Cl2O3+ 3 323.0236 -1.23 + 337.0389 C17H15Cl2O3+ 3 337.0393 -1.04 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 164.0386 14643 12 + 251.0024 1204215.5 999 + 263.001 2389.8 1 + 264.9813 23844.7 19 + 291.0335 27106.5 22 + 323.0232 28356.7 23 + 337.0389 16100.9 13 +// diff --git a/UFZ/MSBNK-UFZ-WANA238013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA238013D9F1PH.txt new file mode 100644 index 00000000000..6e9d0be69a6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238013D9F1PH.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-UFZ-WANA238013D9F1PH +RECORD_TITLE: Difenoconazole; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Difenoconazole +CH$NAME: 1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H17Cl2N3O3 +CH$EXACT_MASS: 405.064696764 +CH$SMILES: CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1 +CH$IUPAC: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 +CH$LINK: CAS 119446-68-3 +CH$LINK: CHEBI 81760 +CH$LINK: KEGG C18459 +CH$LINK: PUBCHEM CID:86173 +CH$LINK: INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77730 +CH$LINK: COMPTOX DTXSID4032372 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.922 min +MS$FOCUSED_ION: BASE_PEAK 406.0729 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.072 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10746717 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-1f43434ff56d52d8642b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0399 C2H4N3+ 1 70.04 -1.54 + 129.0699 C10H9+ 1 129.0699 0.14 + 139.0315 C8H8Cl+ 1 139.0309 4.1 + 152.0623 C12H8+ 1 152.0621 1.84 + 153.07 C12H9+ 1 153.0699 0.72 + 164.0388 C10H9Cl+ 1 164.0387 0.55 + 187.0308 C12H8Cl+ 1 187.0309 -0.3 + 188.0387 C12H9Cl+ 1 188.0387 0.04 + 223.0076 C12H9Cl2+ 1 223.0076 -0.01 + 251.0025 C13H9Cl2O+ 1 251.0025 0.11 + 263.0024 C12H7Cl2N3+ 2 263.0012 4.65 + 264.9817 C13H7Cl2O2+ 2 264.9818 -0.29 + 291.0337 C16H13Cl2O+ 2 291.0338 -0.38 + 323.0234 C16H13Cl2O3+ 3 323.0236 -0.85 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 70.0399 2465.9 2 + 129.0699 4529.5 4 + 139.0315 2065.1 1 + 152.0623 3609.5 3 + 153.07 2438 2 + 164.0388 11420.2 10 + 187.0308 8756.9 8 + 188.0387 24598.5 22 + 223.0076 19835.9 18 + 251.0025 1074983.2 999 + 263.0024 1524.3 1 + 264.9817 60363.4 56 + 291.0337 12127.9 11 + 323.0234 9175.7 8 +// diff --git a/UFZ/MSBNK-UFZ-WANA2380155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2380155BE0PH.txt new file mode 100644 index 00000000000..dd077cd1aba --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2380155BE0PH.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-UFZ-WANA2380155BE0PH +RECORD_TITLE: Difenoconazole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Difenoconazole +CH$NAME: 1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H17Cl2N3O3 +CH$EXACT_MASS: 405.064696764 +CH$SMILES: CC1COC(CN2C=NC=N2)(O1)C1=C(Cl)C=C(OC2=CC=C(Cl)C=C2)C=C1 +CH$IUPAC: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3 +CH$LINK: CAS 119446-68-3 +CH$LINK: CHEBI 81760 +CH$LINK: KEGG C18459 +CH$LINK: PUBCHEM CID:86173 +CH$LINK: INCHIKEY BQYJATMQXGBDHF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 77730 +CH$LINK: COMPTOX DTXSID4032372 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-420 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.922 min +MS$FOCUSED_ION: BASE_PEAK 406.0729 +MS$FOCUSED_ION: PRECURSOR_M/Z 406.072 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10746717 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0190000000-6f6d82c19af097638481 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.04 C2H4N3+ 1 70.04 0.64 + 129.0702 C10H9+ 1 129.0699 2.62 + 152.0624 C12H8+ 1 152.0621 2.14 + 153.0701 C12H9+ 1 153.0699 1.72 + 164.039 C10H9Cl+ 1 164.0387 1.57 + 187.0314 C12H8Cl+ 1 187.0309 2.56 + 188.0392 C12H9Cl+ 1 188.0387 2.39 + 223.008 C12H9Cl2+ 1 223.0076 1.98 + 251.003 C13H9Cl2O+ 1 251.0025 2.05 + 264.9823 C13H7Cl2O2+ 1 264.9818 1.9 + 291.0346 C16H13Cl2O+ 1 291.0338 2.66 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 70.04 1302.7 2 + 129.0702 8222.8 13 + 152.0624 21651.8 34 + 153.0701 10360 16 + 164.039 5631.3 8 + 187.0314 30183 47 + 188.0392 85462.6 135 + 223.008 50258.3 79 + 251.003 630662.9 999 + 264.9823 62067.6 98 + 291.0346 3047.6 4 +// diff --git a/UFZ/MSBNK-UFZ-WANA238201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA238201AD6CPH.txt new file mode 100644 index 00000000000..28582608d75 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238201AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA238201AD6CPH +RECORD_TITLE: Dodemorph; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dodemorph +CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H35NO +CH$EXACT_MASS: 281.27186474 +CH$SMILES: CC1CN(CC(C)O1)C1CCCCCCCCCCC1 +CH$IUPAC: InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3 +CH$LINK: CAS 1593-77-7 +CH$LINK: CHEBI 81960 +CH$LINK: KEGG C18786 +CH$LINK: PUBCHEM CID:61899 +CH$LINK: INCHIKEY JMXKCYUTURMERF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55760 +CH$LINK: COMPTOX DTXSID5041019 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.644 min +MS$FOCUSED_ION: BASE_PEAK 282.2798 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.2791 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2842053.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0090000000-6e422ad45827e23292c9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 282.2799 C18H36NO+ 1 282.2791 2.72 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 282.2799 411808.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA238203B085PH.txt b/UFZ/MSBNK-UFZ-WANA238203B085PH.txt new file mode 100644 index 00000000000..2e0290b8e5a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238203B085PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA238203B085PH +RECORD_TITLE: Dodemorph; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dodemorph +CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H35NO +CH$EXACT_MASS: 281.27186474 +CH$SMILES: CC1CN(CC(C)O1)C1CCCCCCCCCCC1 +CH$IUPAC: InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3 +CH$LINK: CAS 1593-77-7 +CH$LINK: CHEBI 81960 +CH$LINK: KEGG C18786 +CH$LINK: PUBCHEM CID:61899 +CH$LINK: INCHIKEY JMXKCYUTURMERF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55760 +CH$LINK: COMPTOX DTXSID5041019 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.644 min +MS$FOCUSED_ION: BASE_PEAK 282.2798 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.2791 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2842053.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0090000000-389f8be2a5537af99564 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.1072 C6H14NO+ 1 116.107 1.56 + 282.2798 C18H36NO+ 1 282.2791 2.4 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 116.1072 1811.8 9 + 282.2798 197921.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA238205070APH.txt b/UFZ/MSBNK-UFZ-WANA238205070APH.txt new file mode 100644 index 00000000000..ca68af861f2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238205070APH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA238205070APH +RECORD_TITLE: Dodemorph; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dodemorph +CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H35NO +CH$EXACT_MASS: 281.27186474 +CH$SMILES: CC1CN(CC(C)O1)C1CCCCCCCCCCC1 +CH$IUPAC: InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3 +CH$LINK: CAS 1593-77-7 +CH$LINK: CHEBI 81960 +CH$LINK: KEGG C18786 +CH$LINK: PUBCHEM CID:61899 +CH$LINK: INCHIKEY JMXKCYUTURMERF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55760 +CH$LINK: COMPTOX DTXSID5041019 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.644 min +MS$FOCUSED_ION: BASE_PEAK 282.2798 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.2791 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2842053.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0190000000-e00c74f755719a79f9ea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.1015 C7H13+ 1 97.1012 3.61 + 98.0968 C6H12N+ 1 98.0964 3.92 + 116.1074 C6H14NO+ 1 116.107 3.4 + 282.2798 C18H36NO+ 1 282.2791 2.51 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 97.1015 4742.3 4 + 98.0968 6402.8 6 + 116.1074 135500.2 136 + 282.2798 992200.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA238211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA238211C9CFPH.txt new file mode 100644 index 00000000000..df9ed0f44cf --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238211C9CFPH.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-UFZ-WANA238211C9CFPH +RECORD_TITLE: Dodemorph; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dodemorph +CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H35NO +CH$EXACT_MASS: 281.27186474 +CH$SMILES: CC1CN(CC(C)O1)C1CCCCCCCCCCC1 +CH$IUPAC: InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3 +CH$LINK: CAS 1593-77-7 +CH$LINK: CHEBI 81960 +CH$LINK: KEGG C18786 +CH$LINK: PUBCHEM CID:61899 +CH$LINK: INCHIKEY JMXKCYUTURMERF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55760 +CH$LINK: COMPTOX DTXSID5041019 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.640 min +MS$FOCUSED_ION: BASE_PEAK 282.2799 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.2791 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3167902.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0159-1960000000-8c74960ed7c60d052d5f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.83 + 57.07 C4H9+ 1 57.0699 1.63 + 58.0651 C3H8N+ 1 58.0651 -0.87 + 69.07 C5H9+ 1 69.0699 1.36 + 71.0855 C5H11+ 1 71.0855 0.13 + 83.0858 C6H11+ 1 83.0855 2.89 + 85.1015 C6H13+ 1 85.1012 3.83 + 97.1015 C7H13+ 1 97.1012 3.1 + 98.0968 C6H12N+ 1 98.0964 4.25 + 111.1172 C8H15+ 1 111.1168 3.56 + 116.1074 C6H14NO+ 1 116.107 3.12 + 282.2799 C18H36NO+ 1 282.2791 2.63 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 55.0542 11396.7 26 + 57.07 2018.3 4 + 58.0651 5377.7 12 + 69.07 20565.8 47 + 71.0855 1473.2 3 + 83.0858 18458.3 42 + 85.1015 2258.7 5 + 97.1015 29698.8 69 + 98.0968 3031.8 7 + 111.1172 11505.9 26 + 116.1074 429605.3 999 + 282.2799 341771.7 794 +// diff --git a/UFZ/MSBNK-UFZ-WANA238213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA238213D9F1PH.txt new file mode 100644 index 00000000000..5affc25ebc5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238213D9F1PH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA238213D9F1PH +RECORD_TITLE: Dodemorph; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dodemorph +CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H35NO +CH$EXACT_MASS: 281.27186474 +CH$SMILES: CC1CN(CC(C)O1)C1CCCCCCCCCCC1 +CH$IUPAC: InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3 +CH$LINK: CAS 1593-77-7 +CH$LINK: CHEBI 81960 +CH$LINK: KEGG C18786 +CH$LINK: PUBCHEM CID:61899 +CH$LINK: INCHIKEY JMXKCYUTURMERF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55760 +CH$LINK: COMPTOX DTXSID5041019 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.640 min +MS$FOCUSED_ION: BASE_PEAK 282.2799 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.2791 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3167902.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-3910000000-0285a14cef431f3c2de3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.48 + 57.0698 C4H9+ 1 57.0699 -1.38 + 58.0651 C3H8N+ 1 58.0651 -0.41 + 69.07 C5H9+ 1 69.0699 1.47 + 71.0855 C5H11+ 1 71.0855 0.13 + 83.0858 C6H11+ 1 83.0855 3.17 + 85.1014 C6H13+ 1 85.1012 2.75 + 97.1015 C7H13+ 1 97.1012 3.57 + 98.0968 C6H12N+ 1 98.0964 3.47 + 109.1016 C8H13+ 1 109.1012 3.91 + 111.1172 C8H15+ 1 111.1168 3.22 + 116.1074 C6H14NO+ 1 116.107 3.25 + 282.2799 C18H36NO+ 1 282.2791 2.52 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 55.0542 9580 44 + 57.0698 2708.9 12 + 58.0651 8448 39 + 69.07 17681.3 82 + 71.0855 1391.5 6 + 83.0858 12951 60 + 85.1014 1356.5 6 + 97.1015 19524.9 90 + 98.0968 5805.2 27 + 109.1016 1255.1 5 + 111.1172 6585.2 30 + 116.1074 214739.9 999 + 282.2799 29130.3 135 +// diff --git a/UFZ/MSBNK-UFZ-WANA2382155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2382155BE0PH.txt new file mode 100644 index 00000000000..44e44f82f7f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2382155BE0PH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA2382155BE0PH +RECORD_TITLE: Dodemorph; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dodemorph +CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H35NO +CH$EXACT_MASS: 281.27186474 +CH$SMILES: CC1CN(CC(C)O1)C1CCCCCCCCCCC1 +CH$IUPAC: InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3 +CH$LINK: CAS 1593-77-7 +CH$LINK: CHEBI 81960 +CH$LINK: KEGG C18786 +CH$LINK: PUBCHEM CID:61899 +CH$LINK: INCHIKEY JMXKCYUTURMERF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55760 +CH$LINK: COMPTOX DTXSID5041019 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.640 min +MS$FOCUSED_ION: BASE_PEAK 282.2799 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.2791 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3167902.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014j-9700000000-c3c414938126afd8493c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -1.04 + 57.0698 C4H9+ 1 57.0699 -0.91 + 58.0651 C3H8N+ 1 58.0651 -0.8 + 69.07 C5H9+ 1 69.0699 1.47 + 71.0857 C5H11+ 1 71.0855 2.17 + 83.0858 C6H11+ 1 83.0855 2.98 + 85.1014 C6H13+ 1 85.1012 2.39 + 97.1015 C7H13+ 1 97.1012 3.65 + 98.0968 C6H12N+ 1 98.0964 3.4 + 109.1016 C8H13+ 1 109.1012 3.91 + 111.1172 C8H15+ 1 111.1168 3.56 + 116.1074 C6H14NO+ 1 116.107 3.12 + 282.2798 C18H36NO+ 1 282.2791 2.31 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 55.0542 40246.9 119 + 57.0698 6171.1 18 + 58.0651 9030.6 26 + 69.07 62618.7 186 + 71.0857 2120.3 6 + 83.0858 42449 126 + 85.1014 2906.3 8 + 97.1015 41657.7 123 + 98.0968 237034.9 704 + 109.1016 2374.4 7 + 111.1172 8696.3 25 + 116.1074 335913.7 999 + 282.2798 11279.8 33 +// diff --git a/UFZ/MSBNK-UFZ-WANA2382213166PH.txt b/UFZ/MSBNK-UFZ-WANA2382213166PH.txt new file mode 100644 index 00000000000..0b9f2d31271 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2382213166PH.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-UFZ-WANA2382213166PH +RECORD_TITLE: Dodemorph; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dodemorph +CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H35NO +CH$EXACT_MASS: 281.27186474 +CH$SMILES: CC1CN(CC(C)O1)C1CCCCCCCCCCC1 +CH$IUPAC: InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3 +CH$LINK: CAS 1593-77-7 +CH$LINK: CHEBI 81960 +CH$LINK: KEGG C18786 +CH$LINK: PUBCHEM CID:61899 +CH$LINK: INCHIKEY JMXKCYUTURMERF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55760 +CH$LINK: COMPTOX DTXSID5041019 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.713 min +MS$FOCUSED_ION: BASE_PEAK 116.9862 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.2791 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1338963 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kb-9300000000-e27ec273a66058ca644e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -1.42 + 55.0541 C4H7+ 1 55.0542 -2.02 + 56.0494 C3H6N+ 1 56.0495 -2.09 + 57.0698 C4H9+ 1 57.0699 -1.53 + 58.065 C3H8N+ 1 58.0651 -1.62 + 59.049 C3H7O+ 1 59.0491 -2.56 + 67.0542 C5H7+ 1 67.0542 -0.2 + 69.0699 C5H9+ 1 69.0699 0.25 + 70.0651 C4H8N+ 1 70.0651 0.23 + 71.0855 C5H11+ 1 71.0855 -0.09 + 74.06 C3H8NO+ 1 74.06 -1.06 + 79.0543 C6H7+ 1 79.0542 1.28 + 81.07 C6H9+ 1 81.0699 1.76 + 83.0857 C6H11+ 1 83.0855 1.83 + 85.1014 C6H13+ 1 85.1012 2.06 + 95.0858 C7H11+ 1 95.0855 2.63 + 96.081 C6H10N+ 1 96.0808 2.62 + 97.1015 C7H13+ 1 97.1012 2.95 + 98.0966 C6H12N+ 1 98.0964 2.08 + 109.1014 C8H13+ 1 109.1012 2.36 + 111.117 C8H15+ 1 111.1168 1.57 + 114.0915 C6H12NO+ 1 114.0913 1.24 + 116.1072 C6H14NO+ 1 116.107 1.96 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 53.0385 3647.2 4 + 55.0541 153927.3 184 + 56.0494 18142.7 21 + 57.0698 19929.5 23 + 58.065 14248.1 17 + 59.049 2021.8 2 + 67.0542 6829.8 8 + 69.0699 188135.5 224 + 70.0651 20704.9 24 + 71.0855 6323 7 + 74.06 2686.1 3 + 79.0543 4120.7 4 + 81.07 22121.5 26 + 83.0857 112597.5 134 + 85.1014 4396 5 + 95.0858 7708.8 9 + 96.081 2995.8 3 + 97.1015 73183.4 87 + 98.0966 835400.2 999 + 109.1014 7293 8 + 111.117 7940.8 9 + 114.0915 2566.2 3 + 116.1072 483119.8 577 +// diff --git a/UFZ/MSBNK-UFZ-WANA2382237762PH.txt b/UFZ/MSBNK-UFZ-WANA2382237762PH.txt new file mode 100644 index 00000000000..a66e60f697b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2382237762PH.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-UFZ-WANA2382237762PH +RECORD_TITLE: Dodemorph; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dodemorph +CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H35NO +CH$EXACT_MASS: 281.27186474 +CH$SMILES: CC1CN(CC(C)O1)C1CCCCCCCCCCC1 +CH$IUPAC: InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3 +CH$LINK: CAS 1593-77-7 +CH$LINK: CHEBI 81960 +CH$LINK: KEGG C18786 +CH$LINK: PUBCHEM CID:61899 +CH$LINK: INCHIKEY JMXKCYUTURMERF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55760 +CH$LINK: COMPTOX DTXSID5041019 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.713 min +MS$FOCUSED_ION: BASE_PEAK 116.9862 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.2791 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1338963 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kb-9100000000-e4a08fe976d38bc2ab00 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0384 C4H5+ 1 53.0386 -3.5 + 55.054 C4H7+ 1 55.0542 -4.31 + 56.0492 C3H6N+ 1 56.0495 -4.48 + 57.0696 C4H9+ 1 57.0699 -4.14 + 58.0649 C3H8N+ 1 58.0651 -3.78 + 59.0489 C3H7O+ 1 59.0491 -3.79 + 67.0541 C5H7+ 1 67.0542 -1.9 + 69.0697 C5H9+ 1 69.0699 -1.96 + 70.065 C4H8N+ 1 70.0651 -2.06 + 71.0854 C5H11+ 1 71.0855 -1.38 + 74.06 C3H8NO+ 1 74.06 -0.85 + 79.0542 C6H7+ 1 79.0542 -0.45 + 81.0698 C6H9+ 1 81.0699 -0.41 + 83.0855 C6H11+ 1 83.0855 -0.38 + 85.1012 C6H13+ 1 85.1012 0.36 + 95.0855 C7H11+ 1 95.0855 -0.02 + 96.0808 C6H10N+ 1 96.0808 -0.24 + 97.1012 C7H13+ 1 97.1012 0.59 + 98.0964 C6H12N+ 1 98.0964 -0.02 + 109.1012 C8H13+ 1 109.1012 0.4 + 111.1168 C8H15+ 1 111.1168 -0.08 + 114.0908 C6H12NO+ 1 114.0913 -4.37 + 116.107 C6H14NO+ 1 116.107 -0.02 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 53.0384 24794.2 5 + 55.054 1071073.1 244 + 56.0492 168081.8 38 + 57.0696 116809.1 26 + 58.0649 79663.9 18 + 59.0489 24746.5 5 + 67.0541 40053.6 9 + 69.0697 1059049.5 242 + 70.065 164958.8 37 + 71.0854 24714.9 5 + 74.06 13665 3 + 79.0542 37390.4 8 + 81.0698 156228.4 35 + 83.0855 515582.9 117 + 85.1012 6221.2 1 + 95.0855 41282.1 9 + 96.0808 27484.3 6 + 97.1012 226448.8 51 + 98.0964 4367497.5 999 + 109.1012 33881.7 7 + 111.1168 15543.6 3 + 114.0908 8380.3 1 + 116.107 1361087.8 311 +// diff --git a/UFZ/MSBNK-UFZ-WANA238225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA238225AF82PH.txt new file mode 100644 index 00000000000..d90152e02f9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238225AF82PH.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-UFZ-WANA238225AF82PH +RECORD_TITLE: Dodemorph; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dodemorph +CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H35NO +CH$EXACT_MASS: 281.27186474 +CH$SMILES: CC1CN(CC(C)O1)C1CCCCCCCCCCC1 +CH$IUPAC: InChI=1S/C18H35NO/c1-16-14-19(15-17(2)20-16)18-12-10-8-6-4-3-5-7-9-11-13-18/h16-18H,3-15H2,1-2H3 +CH$LINK: CAS 1593-77-7 +CH$LINK: CHEBI 81960 +CH$LINK: KEGG C18786 +CH$LINK: PUBCHEM CID:61899 +CH$LINK: INCHIKEY JMXKCYUTURMERF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 55760 +CH$LINK: COMPTOX DTXSID5041019 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.713 min +MS$FOCUSED_ION: BASE_PEAK 116.9862 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.2791 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1338963 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9100000000-63f00e6d3bdb4fa4efea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -4.87 + 58.0649 C3H8N+ 1 58.0651 -4.51 + 59.049 C3H7O+ 1 59.0491 -2.82 + 67.054 C5H7+ 1 67.0542 -3.61 + 69.0697 C5H9+ 1 69.0699 -2.84 + 70.0649 C4H8N+ 1 70.0651 -2.61 + 71.0853 C5H11+ 1 71.0855 -2.78 + 79.0541 C6H7+ 1 79.0542 -1.13 + 81.0698 C6H9+ 1 81.0699 -0.78 + 83.0854 C6H11+ 1 83.0855 -1.11 + 95.0856 C7H11+ 1 95.0855 0.3 + 96.0807 C6H10N+ 1 96.0808 -0.4 + 97.1011 C7H13+ 1 97.1012 -0.82 + 98.0963 C6H12N+ 1 98.0964 -0.79 + 109.1013 C8H13+ 1 109.1012 1.17 + 116.1069 C6H14NO+ 1 116.107 -0.74 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 57.0696 289895.5 33 + 58.0649 272337.3 31 + 59.049 61802.4 7 + 67.054 94061.7 10 + 69.0697 2525100 287 + 70.0649 568390.9 64 + 71.0853 41527.1 4 + 79.0541 103127.9 11 + 81.0698 411051.2 46 + 83.0854 984730.8 112 + 95.0856 125121.6 14 + 96.0807 59594.4 6 + 97.1011 263009.4 29 + 98.0963 8762466 999 + 109.1013 80147.7 9 + 116.1069 1652327.1 188 +// diff --git a/UFZ/MSBNK-UFZ-WANA2383213166PH.txt b/UFZ/MSBNK-UFZ-WANA2383213166PH.txt new file mode 100644 index 00000000000..1260b9de180 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2383213166PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA2383213166PH +RECORD_TITLE: Fenoxycarb; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenoxycarb +CH$NAME: ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H19NO4 +CH$EXACT_MASS: 301.131408088 +CH$SMILES: CCOC(=O)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) +CH$LINK: CAS 63402-41-5 +CH$LINK: CHEBI 5009 +CH$LINK: KEGG C11078 +CH$LINK: PUBCHEM CID:51605 +CH$LINK: INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 46739 +CH$LINK: COMPTOX DTXSID7032393 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.190 min +MS$FOCUSED_ION: BASE_PEAK 308.1529 +MS$FOCUSED_ION: PRECURSOR_M/Z 302.1387 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3606208 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-9000000000-c1867c90a797cd91c520 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0397 C3H6NO2+ 1 88.0393 4.29 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 88.0397 2318.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA238325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA238325AF82PH.txt new file mode 100644 index 00000000000..bb2cde81f59 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238325AF82PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA238325AF82PH +RECORD_TITLE: Fenoxycarb; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenoxycarb +CH$NAME: ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H19NO4 +CH$EXACT_MASS: 301.131408088 +CH$SMILES: CCOC(=O)NCCOC1=CC=C(OC2=CC=CC=C2)C=C1 +CH$IUPAC: InChI=1S/C17H19NO4/c1-2-20-17(19)18-12-13-21-14-8-10-16(11-9-14)22-15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,18,19) +CH$LINK: CAS 63402-41-5 +CH$LINK: CHEBI 5009 +CH$LINK: KEGG C11078 +CH$LINK: PUBCHEM CID:51605 +CH$LINK: INCHIKEY HJUFTIJOISQSKQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 46739 +CH$LINK: COMPTOX DTXSID7032393 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.190 min +MS$FOCUSED_ION: BASE_PEAK 308.1529 +MS$FOCUSED_ION: PRECURSOR_M/Z 302.1387 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3606208 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-9000000000-1b089475a7b14c0f5dbe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 88.0396 C3H6NO2+ 1 88.0393 3.51 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 88.0396 3134.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA238401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA238401AD6CPH.txt new file mode 100644 index 00000000000..19812a50834 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238401AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA238401AD6CPH +RECORD_TITLE: Fenpropidin; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenpropidin +CH$NAME: 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H31N +CH$EXACT_MASS: 273.245649992 +CH$SMILES: CC(CN1CCCCC1)CC1=CC=C(C=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 +CH$LINK: CAS 67306-00-7 +CH$LINK: CHEBI 83291 +CH$LINK: KEGG C18726 +CH$LINK: PUBCHEM CID:91694 +CH$LINK: INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82797 +CH$LINK: COMPTOX DTXSID9058157 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.931 min +MS$FOCUSED_ION: BASE_PEAK 282.2797 +MS$FOCUSED_ION: PRECURSOR_M/Z 274.2529 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5037239.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0090000000-a170058cfaa6f1adba3c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 274.2528 C19H32N+ 1 274.2529 -0.48 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 274.2528 917781.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA238403B085PH.txt b/UFZ/MSBNK-UFZ-WANA238403B085PH.txt new file mode 100644 index 00000000000..d388f3e7e21 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238403B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA238403B085PH +RECORD_TITLE: Fenpropidin; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenpropidin +CH$NAME: 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H31N +CH$EXACT_MASS: 273.245649992 +CH$SMILES: CC(CN1CCCCC1)CC1=CC=C(C=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 +CH$LINK: CAS 67306-00-7 +CH$LINK: CHEBI 83291 +CH$LINK: KEGG C18726 +CH$LINK: PUBCHEM CID:91694 +CH$LINK: INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82797 +CH$LINK: COMPTOX DTXSID9058157 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.931 min +MS$FOCUSED_ION: BASE_PEAK 282.2797 +MS$FOCUSED_ION: PRECURSOR_M/Z 274.2529 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5037239.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0090000000-8b921751233425618303 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 274.2527 C19H32N+ 1 274.2529 -0.7 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 274.2527 7581505 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA238405070APH.txt b/UFZ/MSBNK-UFZ-WANA238405070APH.txt new file mode 100644 index 00000000000..c1438cc9c40 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238405070APH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA238405070APH +RECORD_TITLE: Fenpropidin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fenpropidin +CH$NAME: 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H31N +CH$EXACT_MASS: 273.245649992 +CH$SMILES: CC(CN1CCCCC1)CC1=CC=C(C=C1)C(C)(C)C +CH$IUPAC: InChI=1S/C19H31N/c1-16(15-20-12-6-5-7-13-20)14-17-8-10-18(11-9-17)19(2,3)4/h8-11,16H,5-7,12-15H2,1-4H3 +CH$LINK: CAS 67306-00-7 +CH$LINK: CHEBI 83291 +CH$LINK: KEGG C18726 +CH$LINK: PUBCHEM CID:91694 +CH$LINK: INCHIKEY MGNFYQILYYYUBS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82797 +CH$LINK: COMPTOX DTXSID9058157 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-285 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.931 min +MS$FOCUSED_ION: BASE_PEAK 282.2797 +MS$FOCUSED_ION: PRECURSOR_M/Z 274.2529 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5037239.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0090000000-a170058cfaa6f1adba3c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 274.2528 C19H32N+ 1 274.2529 -0.48 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 274.2528 28090924 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA238501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA238501AD6CPH.txt new file mode 100644 index 00000000000..1ee7d329baf --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238501AD6CPH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA238501AD6CPH +RECORD_TITLE: Fluoxastrobin; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluoxastrobin +CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H16ClFN4O5 +CH$EXACT_MASS: 458.079325512 +CH$SMILES: CO\N=C(\C1=NOCCO1)C1=C(OC2=C(F)C(OC3=C(Cl)C=CC=C3)=NC=N2)C=CC=C1 +CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+ +CH$LINK: CAS 193740-76-0 +CH$LINK: CHEBI 83253 +CH$LINK: PUBCHEM CID:11048796 +CH$LINK: INCHIKEY UFEODZBUAFNAEU-NLRVBDNBSA-N +CH$LINK: CHEMSPIDER 9223963 +CH$LINK: COMPTOX DTXSID2034625 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-470 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.947 min +MS$FOCUSED_ION: BASE_PEAK 330.0811 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.0866 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6694094 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0000900000-fe214c5f3a0149c8840e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 168.9959 C10FNO+ 2 168.9958 0.12 + 427.0607 C20H13ClFN4O4+ 1 427.0604 0.62 + 459.0858 C21H17ClFN4O5+ 1 459.0866 -1.83 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 168.9959 1784.5 7 + 427.0607 10068.4 41 + 459.0858 243348.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA238503B085PH.txt b/UFZ/MSBNK-UFZ-WANA238503B085PH.txt new file mode 100644 index 00000000000..a2319fb356e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238503B085PH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA238503B085PH +RECORD_TITLE: Fluoxastrobin; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluoxastrobin +CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H16ClFN4O5 +CH$EXACT_MASS: 458.079325512 +CH$SMILES: CO\N=C(\C1=NOCCO1)C1=C(OC2=C(F)C(OC3=C(Cl)C=CC=C3)=NC=N2)C=CC=C1 +CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+ +CH$LINK: CAS 193740-76-0 +CH$LINK: CHEBI 83253 +CH$LINK: PUBCHEM CID:11048796 +CH$LINK: INCHIKEY UFEODZBUAFNAEU-NLRVBDNBSA-N +CH$LINK: CHEMSPIDER 9223963 +CH$LINK: COMPTOX DTXSID2034625 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-470 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.947 min +MS$FOCUSED_ION: BASE_PEAK 330.0811 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.0866 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6694094 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0000900000-8e1992bf0d3fce6fbc77 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 145.0391 C8H5N2O+ 1 145.0396 -3.6 + 188.0387 C12H9Cl+ 3 188.0387 -0.3 + 383.0335 C21H6FN3O4+ 3 383.0337 -0.61 + 427.0598 C20H13ClFN4O4+ 1 427.0604 -1.45 + 459.0859 C21H17ClFN4O5+ 1 459.0866 -1.56 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 145.0391 1241.4 6 + 188.0387 1429.8 7 + 383.0335 3689.8 20 + 427.0598 179288 999 + 459.0859 58284.3 324 +// diff --git a/UFZ/MSBNK-UFZ-WANA238505070APH.txt b/UFZ/MSBNK-UFZ-WANA238505070APH.txt new file mode 100644 index 00000000000..0d8bbcb2111 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238505070APH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA238505070APH +RECORD_TITLE: Fluoxastrobin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluoxastrobin +CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H16ClFN4O5 +CH$EXACT_MASS: 458.079325512 +CH$SMILES: CO\N=C(\C1=NOCCO1)C1=C(OC2=C(F)C(OC3=C(Cl)C=CC=C3)=NC=N2)C=CC=C1 +CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+ +CH$LINK: CAS 193740-76-0 +CH$LINK: CHEBI 83253 +CH$LINK: PUBCHEM CID:11048796 +CH$LINK: INCHIKEY UFEODZBUAFNAEU-NLRVBDNBSA-N +CH$LINK: CHEMSPIDER 9223963 +CH$LINK: COMPTOX DTXSID2034625 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-470 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.947 min +MS$FOCUSED_ION: BASE_PEAK 330.0811 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.0866 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6694094 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0312900000-69f42ef9066cc1c06dbd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 145.04 C8H5N2O+ 2 145.0396 2.4 + 188.0387 C12H9Cl+ 3 188.0387 -0.06 + 231.0203 C11H4FN2O3+ 4 231.02 1.31 + 246.0313 C16H6O3+ 6 246.0311 0.54 + 342.0445 C17H10ClFN3O2+ 4 342.044 1.3 + 367.0395 C18H9ClFN4O2+ 4 367.0393 0.64 + 383.0345 C18H9ClFN4O3+ 4 383.0342 0.75 + 427.0604 C20H13ClFN4O4+ 1 427.0604 0.05 + 459.087 C21H17ClFN4O5+ 1 459.0866 0.9 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 145.04 15807 120 + 188.0387 31915 243 + 231.0203 8024.8 61 + 246.0313 12373.1 94 + 342.0445 6489.2 49 + 367.0395 16824.9 128 + 383.0345 16358.8 124 + 427.0604 130897.2 999 + 459.087 1118 8 +// diff --git a/UFZ/MSBNK-UFZ-WANA238511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA238511C9CFPH.txt new file mode 100644 index 00000000000..edd3fde4c8f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238511C9CFPH.txt @@ -0,0 +1,217 @@ +ACCESSION: MSBNK-UFZ-WANA238511C9CFPH +RECORD_TITLE: Fluoxastrobin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluoxastrobin +CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H16ClFN4O5 +CH$EXACT_MASS: 458.079325512 +CH$SMILES: CO\N=C(\C1=NOCCO1)C1=C(OC2=C(F)C(OC3=C(Cl)C=CC=C3)=NC=N2)C=CC=C1 +CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+ +CH$LINK: CAS 193740-76-0 +CH$LINK: CHEBI 83253 +CH$LINK: PUBCHEM CID:11048796 +CH$LINK: INCHIKEY UFEODZBUAFNAEU-NLRVBDNBSA-N +CH$LINK: CHEMSPIDER 9223963 +CH$LINK: COMPTOX DTXSID2034625 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-470 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.951 min +MS$FOCUSED_ION: BASE_PEAK 330.0812 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.0866 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5999302.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0922000000-d6e0c90b55e01e02df8a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0383 FH4N3+ 2 65.0384 -1.02 + 77.0385 C6H5+ 2 77.0386 -0.38 + 79.0538 CH6FN3+ 1 79.054 -2.71 + 86.024 C3H4NO2+ 2 86.0237 3.85 + 90.0338 C6H4N+ 2 90.0338 -0.18 + 93.0335 C6H5O+ 3 93.0335 0.6 + 104.0494 C7H6N+ 2 104.0495 -0.85 + 105.0448 C6H5N2+ 1 105.0447 0.86 + 111.0435 CH6FN3O2+ 2 111.0439 -3.48 + 118.0524 C7H6N2+ 1 118.0525 -0.93 + 119.0365 C7H5NO+ 3 119.0366 -0.43 + 120.0443 C7H6NO+ 3 120.0444 -0.42 + 129.0097 C4H2FN2O2+ 3 129.0095 1.8 + 129.0448 C8H5N2+ 1 129.0447 0.53 + 130.0289 C8H4NO+ 3 130.0287 1.4 + 130.0399 C7H4N3+ 2 130.04 -0.38 + 130.0521 C8H6N2+ 1 130.0525 -3.57 + 132.0443 C8H6NO+ 3 132.0444 -0.58 + 133.0518 C3H6FN4O+ 2 133.052 -1.83 + 134.06 C8H8NO+ 3 134.06 -0.12 + 138.0105 C7H5ClN+ 4 138.0105 -0.38 + 138.9947 C7H4ClO+ 2 138.9945 1.53 + 139.0056 C6H4ClN2+ 3 139.0058 -1.24 + 144.0318 C8H4N2O+ 2 144.0318 -0.14 + 145.0396 C8H5N2O+ 2 145.0396 -0.35 + 146.0236 C8H4NO2+ 3 146.0237 -0.1 + 150.035 C8H5FNO+ 2 150.035 0.18 + 159.0355 C9H4FN2+ 1 159.0353 1.4 + 160.0264 C8H4N2O2+ 1 160.0267 -1.98 + 160.0504 C8H6N3O+ 4 160.0505 -0.78 + 161.0345 C8H5N2O2+ 2 161.0346 -0.27 + 162.0349 C9H5FNO+ 2 162.035 -0.3 + 163.0057 C8H4ClN2+ 4 163.0058 -0.25 + 164.0341 C8H6NO3+ 3 164.0342 -0.42 + 166.0058 C8H3FO3+ 4 166.0061 -1.69 + 168.001 C8H4ClFN+ 2 168.0011 -0.33 + 170.0347 C9H4N3O+ 4 170.0349 -1.02 + 174.0484 C11H7FO+ 2 174.0475 4.8 + 175.0304 C9H4FN2O+ 3 175.0302 1.32 + 176.0378 C9H5FN2O+ 2 176.038 -1.11 + 177.0456 C9H6FN2O+ 2 177.0459 -1.35 + 178.0298 C9H5FNO2+ 3 178.0299 -0.28 + 179.0007 C8H4ClN2O+ 4 179.0007 0.04 + 182.0357 C7H7ClN4+ 6 182.0354 1.72 + 183.0118 C8H5ClFN2+ 2 183.012 -1.11 + 183.9959 C8H4ClFNO+ 2 183.996 -0.4 + 187.0303 C10H4FN2O+ 3 187.0302 0.19 + 188.0381 C10H5FN2O+ 3 188.038 0.04 + 188.0577 C7H11ClN3O+ 3 188.0585 -4.32 + 189.0412 C5H6FN4O3+ 3 189.0418 -3.37 + 190.0411 C9H5FN3O+ 5 190.0411 -0.16 + 190.0499 C10H8NO3+ 3 190.0499 0.35 + 195.0122 C9H5ClFN2+ 2 195.012 1.28 + 195.9968 C9H4ClFNO+ 1 195.996 3.96 + 198.0305 C7H7ClN4O+ 5 198.0303 0.87 + 202.0414 C15H6O+ 4 202.0413 0.19 + 203.0251 C10H4FN2O2+ 4 203.0251 0.01 + 205.0408 C10H6FN2O2+ 4 205.0408 -0.03 + 205.0607 C10H9N2O3+ 2 205.0608 -0.39 + 214.0066 C9H6ClFNO2+ 2 214.0066 0.3 + 214.0408 C11H5FN3O+ 6 214.0411 -1.32 + 214.0605 C7H15ClO5+ 3 214.0603 1.24 + 216.058 C13H9FO2+ 5 216.0581 -0.3 + 223.007 C10H5ClFN2O+ 2 223.0069 0.4 + 223.9907 C10H4ClFNO2+ 3 223.9909 -0.72 + 228.0446 C16H6NO+ 4 228.0444 0.96 + 230.036 C11H5FN3O2+ 7 230.036 -0.26 + 231.0198 C11H4FN2O3+ 5 231.02 -1.22 + 232.0512 C11H9ClN4+ 6 232.051 0.54 + 240.0443 C17H6NO+ 4 240.0444 -0.4 + 241.0173 C10H7ClFN2O2+ 3 241.0175 -0.6 + 246.031 C11H5FN3O3+ 6 246.0309 0.16 + 262.0535 C16H7FN2O+ 4 262.0537 -0.64 + 266.0128 C16H7ClO2+ 5 266.0129 -0.25 + 267.0324 C12H9ClFN2O2+ 5 267.0331 -2.65 + 277.0672 C15H13ClFNO+ 2 277.0664 2.75 + 280.0639 C16H9FN2O2+ 5 280.0643 -1.12 + 306.0671 C17H9FN3O2+ 6 306.0673 -0.63 + 313.0398 C16H9ClFN3O+ 4 313.0413 -4.84 + 315.0329 C16H9ClFN2O2+ 3 315.0331 -0.62 + 331.0622 C18H8FN4O2+ 5 331.0626 -1.19 + 340.028 C20H7ClN3O+ 4 340.0272 2.38 + 342.0437 C20H7FN2O3+ 4 342.0435 0.54 + 367.0389 C21H6FN3O3+ 4 367.0388 0.23 + 383.0339 C21H6FN3O4+ 4 383.0337 0.47 + 427.0595 C20H13ClFN4O4+ 1 427.0604 -2.08 +PK$NUM_PEAK: 86 +PK$PEAK: m/z int. rel.int. + 65.0383 5858 17 + 77.0385 6300.1 18 + 79.0538 2869.2 8 + 86.024 2294.3 6 + 90.0338 28718.6 86 + 93.0335 9058.2 27 + 104.0494 21981.6 65 + 105.0448 2310.2 6 + 111.0435 2792.5 8 + 118.0524 4797 14 + 119.0365 8876.6 26 + 120.0443 65396.1 196 + 129.0097 5209 15 + 129.0448 4097.4 12 + 130.0289 11005.9 33 + 130.0399 10245.9 30 + 130.0521 2563.9 7 + 132.0443 20575.1 61 + 133.0518 3111.2 9 + 134.06 13680.3 41 + 138.0105 121575.5 364 + 138.9947 5223.7 15 + 139.0056 18516.4 55 + 144.0318 7997.8 23 + 145.0396 93401.9 280 + 146.0236 21233.9 63 + 150.035 24044.3 72 + 159.0355 2004.3 6 + 160.0264 3852.3 11 + 160.0504 7440.9 22 + 161.0345 20268.4 60 + 162.0349 9880.6 29 + 163.0057 10934.9 32 + 164.0341 40798.9 122 + 166.0058 2573.4 7 + 168.001 12908 38 + 170.0347 21874.7 65 + 174.0484 2030.2 6 + 175.0304 11452.8 34 + 176.0378 18527.8 55 + 177.0456 2688.9 8 + 178.0298 38295.9 114 + 179.0007 39406.2 118 + 182.0357 2427.9 7 + 183.0118 7025 21 + 183.9959 12921.8 38 + 187.0303 2240.2 6 + 188.0381 332917 999 + 188.0577 20713.7 62 + 189.0412 10000 30 + 190.0411 7446.9 22 + 190.0499 14406.3 43 + 195.0122 2115.7 6 + 195.9968 2712.2 8 + 198.0305 2623.5 7 + 202.0414 7529.3 22 + 203.0251 7673.2 23 + 205.0408 31370.1 94 + 205.0607 32325 96 + 214.0066 20155.1 60 + 214.0408 5160.9 15 + 214.0605 12221.8 36 + 216.058 1991.4 5 + 223.007 10692.3 32 + 223.9907 7949.2 23 + 228.0446 6007.3 18 + 230.036 42352.7 127 + 231.0198 20448.3 61 + 232.0512 5311.9 15 + 240.0443 10144.2 30 + 241.0173 7443 22 + 246.031 45928.6 137 + 262.0535 2976.3 8 + 266.0128 25368.2 76 + 267.0324 9457.9 28 + 277.0672 2523.9 7 + 280.0639 5353.3 16 + 306.0671 85937.6 257 + 313.0398 4637.5 13 + 315.0329 39984.9 119 + 331.0622 5631.8 16 + 340.028 26667.7 80 + 342.0437 18993.8 56 + 367.0389 50430.7 151 + 383.0339 27058.2 81 + 427.0595 62996.9 189 +// diff --git a/UFZ/MSBNK-UFZ-WANA238513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA238513D9F1PH.txt new file mode 100644 index 00000000000..3be85b1d2d3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238513D9F1PH.txt @@ -0,0 +1,237 @@ +ACCESSION: MSBNK-UFZ-WANA238513D9F1PH +RECORD_TITLE: Fluoxastrobin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluoxastrobin +CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H16ClFN4O5 +CH$EXACT_MASS: 458.079325512 +CH$SMILES: CO\N=C(\C1=NOCCO1)C1=C(OC2=C(F)C(OC3=C(Cl)C=CC=C3)=NC=N2)C=CC=C1 +CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+ +CH$LINK: CAS 193740-76-0 +CH$LINK: CHEBI 83253 +CH$LINK: PUBCHEM CID:11048796 +CH$LINK: INCHIKEY UFEODZBUAFNAEU-NLRVBDNBSA-N +CH$LINK: CHEMSPIDER 9223963 +CH$LINK: COMPTOX DTXSID2034625 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-470 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.951 min +MS$FOCUSED_ION: BASE_PEAK 330.0812 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.0866 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5999302.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0911000000-756d5c61b3e32992149c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 FH4N3+ 2 65.0384 -0.32 + 77.0386 C6H5+ 2 77.0386 0.02 + 78.0338 C5H4N+ 2 78.0338 -0.9 + 79.0542 CH6FN3+ 2 79.054 1.82 + 86.0236 C3H4NO2+ 1 86.0237 -0.67 + 90.0339 C6H4N+ 2 90.0338 0.67 + 93.0335 C6H5O+ 2 93.0335 0.19 + 104.0495 C7H6N+ 2 104.0495 0.69 + 105.0446 C6H5N2+ 1 105.0447 -0.81 + 106.0289 C6H4NO+ 3 106.0287 1.48 + 110.9998 C6H4Cl+ 2 110.9996 2.17 + 111.0441 CH6FN3O2+ 3 111.0439 1.95 + 118.0525 C7H6N2+ 1 118.0525 -0.42 + 119.0367 C7H5NO+ 3 119.0366 1.18 + 120.0444 C7H6NO+ 3 120.0444 0.47 + 122.0401 C7H5FN+ 1 122.0401 0.37 + 129.0097 C4H2FN2O2+ 3 129.0095 1.44 + 129.0448 C8H5N2+ 1 129.0447 0.3 + 130.0289 C8H4NO+ 3 130.0287 1.05 + 130.04 C7H4N3+ 2 130.04 0.32 + 130.0522 C8H6N2+ 1 130.0525 -2.87 + 132.0444 C8H6NO+ 3 132.0444 0 + 133.052 C3H6FN4O+ 3 133.052 0.24 + 134.0402 C8H5FN+ 1 134.0401 1 + 134.0601 C8H8NO+ 3 134.06 0.57 + 138.0106 C7H5ClN+ 4 138.0105 0.73 + 138.9945 C7H4ClO+ 3 138.9945 -0.12 + 139.0058 C6H4ClN2+ 3 139.0058 0.41 + 144.0319 C8H4N2O+ 2 144.0318 0.81 + 144.0559 CH14ClFO4+ 2 144.0559 -0.2 + 145.0397 C8H5N2O+ 2 145.0396 0.49 + 146.0237 C8H4NO2+ 3 146.0237 0.42 + 148.0431 C8H5FN2+ 1 148.0431 -0.47 + 150.035 C8H5FNO+ 2 150.035 0.48 + 151.0057 C7H4ClN2+ 4 151.0058 -0.48 + 154.0404 C2H12ClFO4+ 3 154.0403 0.55 + 159.0351 C9H4FN2+ 1 159.0353 -1.09 + 160.0268 C8H4N2O2+ 2 160.0267 0.5 + 160.0504 C8H6N3O+ 4 160.0505 -0.68 + 161.0347 C8H5N2O2+ 2 161.0346 1.06 + 162.0351 C9H5FNO+ 2 162.035 1.11 + 162.0425 C5H9ClN3O+ 2 162.0429 -2.43 + 163.0059 C8H4ClN2+ 3 163.0058 0.87 + 163.0505 C5H10ClN3O+ 2 163.0507 -1.11 + 164.0343 C8H6NO3+ 3 164.0342 0.51 + 166.006 C8H3FO3+ 4 166.0061 -0.59 + 168.0012 C8H4ClFN+ 2 168.0011 0.58 + 170.035 C9H4N3O+ 3 170.0349 0.77 + 175.0304 C9H4FN2O+ 3 175.0302 0.89 + 176.0384 C6H8ClFN3+ 3 176.0385 -0.84 + 177.0458 C9H6FN2O+ 3 177.0459 -0.14 + 178.03 C9H5FNO2+ 3 178.0299 0.75 + 179.0008 C8H4ClN2O+ 4 179.0007 0.97 + 182.0355 C7H7ClN4+ 5 182.0354 0.88 + 183.0126 C8H5ClFN2+ 1 183.012 3.31 + 183.996 C8H4ClFNO+ 2 183.996 0.26 + 187.03 C10H4FN2O+ 3 187.0302 -1.36 + 188.0382 C10H5FN2O+ 3 188.038 0.69 + 189.0418 C5H6FN4O3+ 3 189.0418 -0.22 + 189.0466 C10H6FN2O+ 3 189.0459 3.69 + 190.041 C9H5FN3O+ 5 190.0411 -0.64 + 190.05 C10H8NO3+ 3 190.0499 0.83 + 195.0124 C9H5ClFN2+ 2 195.012 1.9 + 195.996 C9H4ClFNO+ 2 195.996 -0.01 + 198.0306 C7H7ClN4O+ 5 198.0303 1.56 + 202.0414 C15H6O+ 4 202.0413 0.27 + 203.0253 C10H4FN2O2+ 4 203.0251 0.92 + 205.041 C10H6FN2O2+ 4 205.0408 0.93 + 205.0608 C10H9N2O3+ 2 205.0608 0.35 + 214.0067 C9H6ClFNO2+ 2 214.0066 0.87 + 214.0412 C11H5FN3O+ 5 214.0411 0.25 + 214.0602 C7H15ClO5+ 3 214.0603 -0.11 + 223.0069 C10H5ClFN2O+ 3 223.0069 -0.14 + 223.9913 C10H4ClFNO2+ 2 223.9909 1.6 + 225.0582 C14H8FNO+ 4 225.0584 -0.98 + 228.0444 C16H6NO+ 4 228.0444 -0.11 + 229.0285 C16H5O2+ 7 229.0284 0.25 + 230.0361 C11H5FN3O2+ 6 230.036 0.27 + 231.0197 C11H4FN2O3+ 5 231.02 -1.48 + 232.0513 C11H9ClN4+ 7 232.051 1.4 + 240.0444 C17H6NO+ 5 240.0444 -0.08 + 241.0181 C10H7ClFN2O2+ 2 241.0175 2.51 + 255.0329 C14H6FNO3+ 3 255.0326 0.91 + 266.0129 C16H7ClO2+ 5 266.0129 -0.14 + 267.034 C12H9ClFN2O2+ 2 267.0331 3.41 + 278.0723 C16H9FN3O+ 6 278.0724 -0.28 + 280.064 C16H9FN2O2+ 5 280.0643 -0.79 + 306.0674 C17H9FN3O2+ 7 306.0673 0.17 + 313.0423 C16H9ClFN3O+ 3 313.0413 3.45 + 315.0334 C16H9ClFN2O2+ 3 315.0331 0.93 + 318.0669 C18H11ClN4+ 7 318.0667 0.63 + 331.0628 C18H8FN4O2+ 6 331.0626 0.66 + 340.0287 C20H7ClN3O+ 4 340.0272 4.44 + 342.0446 C17H10ClFN3O2+ 3 342.044 1.71 + 367.0389 C21H6FN3O3+ 4 367.0388 0.48 + 383.0346 C18H9ClFN4O3+ 4 383.0342 1.19 +PK$NUM_PEAK: 96 +PK$PEAK: m/z int. rel.int. + 65.0384 4592.8 18 + 77.0386 5717.2 23 + 78.0338 2019.5 8 + 79.0542 1066.7 4 + 86.0236 1258.6 5 + 90.0339 21134.9 86 + 93.0335 4685.3 19 + 104.0495 8977.2 36 + 105.0446 5642.6 23 + 106.0289 8383.4 34 + 110.9998 2191.4 9 + 111.0441 1437 5 + 118.0525 4902.2 20 + 119.0367 7459 30 + 120.0444 23796.9 97 + 122.0401 3535.7 14 + 129.0097 4276.4 17 + 129.0448 7366.5 30 + 130.0289 10126.7 41 + 130.04 14722 60 + 130.0522 1921.2 7 + 132.0444 5802.5 23 + 133.052 1404.9 5 + 134.0402 3022 12 + 134.0601 3477 14 + 138.0106 92142.3 378 + 138.9945 7054.7 29 + 139.0058 28884.7 118 + 144.0319 4867 20 + 144.0559 3207.2 13 + 145.0397 41631.6 171 + 146.0237 12599.8 51 + 148.0431 1941.3 7 + 150.035 38001.8 156 + 151.0057 2058.2 8 + 154.0404 2638.8 10 + 159.0351 2794 11 + 160.0268 6446.3 26 + 160.0504 2341.6 9 + 161.0347 14248.9 58 + 162.0351 6551.7 26 + 162.0425 3614.1 14 + 163.0059 8235.4 33 + 163.0505 4247.1 17 + 164.0343 20539.8 84 + 166.006 2413.5 9 + 168.0012 15352.7 63 + 170.035 10736.1 44 + 175.0304 10835.6 44 + 176.0384 5319.2 21 + 177.0458 2286.9 9 + 178.03 38167.2 156 + 179.0008 17842.6 73 + 182.0355 2004.3 8 + 183.0126 1796.7 7 + 183.996 4923.7 20 + 187.03 1844.7 7 + 188.0382 242926.8 999 + 189.0418 2152.2 8 + 189.0466 2875.1 11 + 190.041 4760.5 19 + 190.05 4142.6 17 + 195.0124 1550.9 6 + 195.996 1664.1 6 + 198.0306 1676 6 + 202.0414 3843.8 15 + 203.0253 3076.5 12 + 205.041 13510.1 55 + 205.0608 13263.9 54 + 214.0067 8696.1 35 + 214.0412 4025.8 16 + 214.0602 3251.6 13 + 223.0069 3359.3 13 + 223.9913 5051.6 20 + 225.0582 2530.7 10 + 228.0444 3336.1 13 + 229.0285 4292.8 17 + 230.0361 21995.7 90 + 231.0197 2894.1 11 + 232.0513 1853.7 7 + 240.0444 5971.3 24 + 241.0181 2019.4 8 + 255.0329 3290.5 13 + 266.0129 8415.7 34 + 267.034 2036.3 8 + 278.0723 4729.9 19 + 280.064 6280.8 25 + 306.0674 76300 313 + 313.0423 2152.6 8 + 315.0334 11241.1 46 + 318.0669 4028.3 16 + 331.0628 5614.2 23 + 340.0287 9639.5 39 + 342.0446 4781.2 19 + 367.0389 7661.1 31 + 383.0346 3246.1 13 +// diff --git a/UFZ/MSBNK-UFZ-WANA2385155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2385155BE0PH.txt new file mode 100644 index 00000000000..16e2d558f96 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2385155BE0PH.txt @@ -0,0 +1,133 @@ +ACCESSION: MSBNK-UFZ-WANA2385155BE0PH +RECORD_TITLE: Fluoxastrobin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluoxastrobin +CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H16ClFN4O5 +CH$EXACT_MASS: 458.079325512 +CH$SMILES: CO\N=C(\C1=NOCCO1)C1=C(OC2=C(F)C(OC3=C(Cl)C=CC=C3)=NC=N2)C=CC=C1 +CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+ +CH$LINK: CAS 193740-76-0 +CH$LINK: CHEBI 83253 +CH$LINK: PUBCHEM CID:11048796 +CH$LINK: INCHIKEY UFEODZBUAFNAEU-NLRVBDNBSA-N +CH$LINK: CHEMSPIDER 9223963 +CH$LINK: COMPTOX DTXSID2034625 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-470 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.951 min +MS$FOCUSED_ION: BASE_PEAK 330.0812 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.0866 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5999302.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-6f9109cb086718ea3487 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0389 C6H5+ 1 77.0386 4.08 + 78.034 C5H4N+ 2 78.0338 2.04 + 90.0341 C6H4N+ 1 90.0338 2.87 + 93.0338 C6H5O+ 2 93.0335 3.47 + 104.0497 C7H6N+ 2 104.0495 2.23 + 105.0452 C6H5N2+ 1 105.0447 4.06 + 106.029 C6H4NO+ 3 106.0287 2.84 + 110.9998 C6H4Cl+ 2 110.9996 1.41 + 118.0529 C7H6N2+ 1 118.0525 2.62 + 122.0405 C7H5FN+ 1 122.0401 3.31 + 129.0451 C8H5N2+ 1 129.0447 3.25 + 134.0407 C8H5FN+ 1 134.0401 4.65 + 138.0109 C7H5ClN+ 3 138.0105 2.94 + 138.995 C7H4ClO+ 2 138.9945 3.17 + 139.0061 C6H4ClN2+ 2 139.0058 2.6 + 144.0559 CH14ClFO4+ 2 144.0559 -0.41 + 148.0436 C8H5FN2+ 1 148.0431 3.45 + 151.006 C7H4ClN2+ 3 151.0058 1.64 + 154.0406 C2H12ClFO4+ 4 154.0403 2.04 + 159.0356 C9H4FN2+ 1 159.0353 1.88 + 160.0271 C8H4N2O2+ 3 160.0267 2.5 + 162.0433 C5H9ClN3O+ 3 162.0429 2.75 + 163.0505 C5H10ClN3O+ 2 163.0507 -1.11 + 166.0057 C8H3FO3+ 5 166.0061 -1.97 + 168.0015 C8H4ClFN+ 1 168.0011 2.67 + 174.047 C11H7FO+ 3 174.0475 -2.92 + 176.0384 C6H8ClFN3+ 3 176.0385 -0.49 + 183.9969 C8H4ClFNO+ 1 183.996 4.66 + 189.0451 C10H6FN2O+ 2 189.0459 -3.82 + 195.0128 C9H5ClFN2+ 1 195.012 4.02 + 214.0069 C9H6ClFNO2+ 2 214.0066 1.51 + 216.058 C13H9FO2+ 5 216.0581 -0.72 + 223.9912 C10H4ClFNO2+ 2 223.9909 1.12 + 225.0584 C14H8FNO+ 2 225.0584 -0.03 + 229.0284 C16H5O2+ 7 229.0284 0.19 + 246.0309 C11H5FN3O3+ 6 246.0309 -0.34 + 255.0325 C14H6FNO3+ 5 255.0326 -0.47 + 262.053 C16H7FN2O+ 3 262.0537 -2.74 + 277.0677 C15H13ClFNO+ 1 277.0664 4.51 + 278.0721 C16H9FN3O+ 6 278.0724 -1.16 + 315.0339 C16H9ClFN2O2+ 2 315.0331 2.58 + 318.0668 C18H11ClN4+ 7 318.0667 0.54 + 340.0286 C20H7ClN3O+ 4 340.0272 4.17 + 342.0439 C17H10ClFN3O2+ 4 342.044 -0.43 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 77.0389 3022.5 46 + 78.034 1844.7 28 + 90.0341 14647.1 226 + 93.0338 2678.8 41 + 104.0497 4663.5 71 + 105.0452 3974.6 61 + 106.029 4711.3 72 + 110.9998 4647.8 71 + 118.0529 2636.3 40 + 122.0405 6772.9 104 + 129.0451 15228.2 235 + 134.0407 2698.4 41 + 138.0109 64711.3 999 + 138.995 8938.2 137 + 139.0061 39779.4 614 + 144.0559 2182.8 33 + 148.0436 1894.5 29 + 151.006 2546.3 39 + 154.0406 2974.4 45 + 159.0356 2696.2 41 + 160.0271 5463.4 84 + 162.0433 2521.5 38 + 163.0505 2319.9 35 + 166.0057 2260.1 34 + 168.0015 15847.2 244 + 174.047 1320.3 20 + 176.0384 2153.4 33 + 183.9969 2425.5 37 + 189.0451 1565.6 24 + 195.0128 1241.9 19 + 214.0069 3217.4 49 + 216.058 1341.2 20 + 223.9912 1655.7 25 + 225.0584 3340.8 51 + 229.0284 2960.7 45 + 246.0309 1978.7 30 + 255.0325 1471 22 + 262.053 1329.9 20 + 277.0677 1221.1 18 + 278.0721 2044.2 31 + 315.0339 2128.7 32 + 318.0668 3529 54 + 340.0286 3137.6 48 + 342.0439 1333.1 20 +// diff --git a/UFZ/MSBNK-UFZ-WANA2385213166PH.txt b/UFZ/MSBNK-UFZ-WANA2385213166PH.txt new file mode 100644 index 00000000000..6238a4ccd92 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2385213166PH.txt @@ -0,0 +1,195 @@ +ACCESSION: MSBNK-UFZ-WANA2385213166PH +RECORD_TITLE: Fluoxastrobin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluoxastrobin +CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H16ClFN4O5 +CH$EXACT_MASS: 458.079325512 +CH$SMILES: CO\N=C(\C1=NOCCO1)C1=C(OC2=C(F)C(OC3=C(Cl)C=CC=C3)=NC=N2)C=CC=C1 +CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+ +CH$LINK: CAS 193740-76-0 +CH$LINK: CHEBI 83253 +CH$LINK: PUBCHEM CID:11048796 +CH$LINK: INCHIKEY UFEODZBUAFNAEU-NLRVBDNBSA-N +CH$LINK: CHEMSPIDER 9223963 +CH$LINK: COMPTOX DTXSID2034625 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-470 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.951 min +MS$FOCUSED_ION: BASE_PEAK 330.0811 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.0866 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5257151.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-0918788301d538fed07f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 75.0228 CH2FN3+ 2 75.0227 1.17 + 77.0385 C6H5+ 2 77.0386 -0.51 + 78.0338 C5H4N+ 2 78.0338 -0.35 + 90.0338 C6H4N+ 2 90.0338 -0.45 + 92.0256 C6H4O+ 2 92.0257 -0.4 + 92.0495 C6H6N+ 2 92.0495 0.12 + 93.0335 C6H5O+ 3 93.0335 0.26 + 98.9996 C5H4Cl+ 2 98.9996 0.15 + 102.0336 C7H4N+ 2 102.0338 -1.77 + 103.0413 C7H5N+ 2 103.0417 -2.94 + 104.026 C7H4O+ 2 104.0257 3.16 + 104.0368 C6H4N2+ 1 104.0369 -0.98 + 104.0497 C7H6N+ 2 104.0495 1.78 + 105.0335 C7H5O+ 3 105.0335 0.51 + 105.0447 C6H5N2+ 1 105.0447 -0.39 + 106.0288 C6H4NO+ 3 106.0287 0.1 + 107.0292 C7H4F+ 1 107.0292 0.12 + 110.9995 C6H4Cl+ 2 110.9996 -0.59 + 111.0442 C6H7O2+ 3 111.0441 1.58 + 112.0073 C6H5Cl+ 3 112.0074 -1.46 + 115.0416 C8H5N+ 2 115.0417 -0.38 + 116.0368 C7H4N2+ 1 116.0369 -0.67 + 117.0447 C7H5N2+ 1 117.0447 -0.21 + 118.0525 C7H6N2+ 1 118.0525 -0.08 + 119.0366 C7H5NO+ 3 119.0366 0.15 + 120.0443 C7H6NO+ 3 120.0444 -0.36 + 121.0318 C7H4FN+ 1 121.0322 -3.91 + 122.04 C7H5FN+ 1 122.0401 -0.63 + 123.0354 C6H4FN2+ 1 123.0353 0.89 + 128.0024 C6H5ClO+ 2 128.0023 0.51 + 129.0098 CH5ClFN3O+ 3 129.01 -1.02 + 129.0447 C8H5N2+ 1 129.0447 -0.04 + 130.0287 C8H4NO+ 3 130.0287 -0.23 + 130.04 C7H4N3+ 2 130.04 -0.13 + 132.0245 C8H3FN+ 1 132.0244 0.92 + 132.0445 C8H6NO+ 3 132.0444 1.05 + 133.0322 C8H4FN+ 1 133.0322 -0.12 + 134.0401 C8H5FN+ 1 134.0401 0.57 + 138.0105 C7H5ClN+ 4 138.0105 0.21 + 138.9945 C7H4ClO+ 2 138.9945 0.13 + 139.0057 C6H4ClN2+ 4 139.0058 -0.22 + 140.99 C7H3ClF+ 1 140.9902 -1.2 + 144.0318 C5H7ClN3+ 2 144.0323 -3.72 + 145.0396 C8H5N2O+ 2 145.0396 -0.02 + 146.0236 C5H7ClN2O+ 3 146.0241 -3.42 + 147.0351 C8H4FN2+ 1 147.0353 -1.28 + 148.0431 C8H5FN2+ 1 148.0431 -0.35 + 149.0275 C5H7ClFN2+ 2 149.0276 -1.02 + 150.035 C8H5FNO+ 2 150.035 -0.01 + 151.0052 C7H4ClN2+ 3 151.0058 -3.5 + 154.9896 C7H4ClO2+ 2 154.9894 0.77 + 157.0402 C6H8ClN3+ 3 157.0401 0.49 + 159.0352 C9H4FN2+ 1 159.0353 -0.41 + 160.0266 C8H4N2O2+ 2 160.0267 -0.53 + 160.043 C9H5FN2+ 1 160.0431 -0.69 + 161.027 C9H4FNO+ 2 161.0271 -0.84 + 161.0345 C8H5N2O2+ 2 161.0346 -0.33 + 162.0349 C9H5FNO+ 2 162.035 -0.36 + 162.0426 C8H6N2O2+ 2 162.0424 1.18 + 164.0342 C8H6NO3+ 3 164.0342 -0.28 + 168.0011 C8H4ClFN+ 2 168.0011 0.12 + 169.0398 C10H5N2O+ 2 169.0396 0.83 + 174.0471 C14H6+ 2 174.0464 4.24 + 175.0303 C9H4FN2O+ 3 175.0302 0.51 + 178.0299 C9H5FNO2+ 3 178.0299 0.1 + 188.038 C10H5FN2O+ 3 188.038 -0.06 + 191.0249 C9H4FN2O2+ 5 191.0251 -1.36 + 197.0636 C13H8FN+ 1 197.0635 0.47 + 223.0671 C14H8FN2+ 1 223.0666 2.03 + 225.0585 C14H8FNO+ 2 225.0584 0.43 + 230.036 C11H5FN3O2+ 7 230.036 -0.28 + 250.0525 C15H7FN2O+ 3 250.0537 -4.68 + 252.0687 C18H8N2+ 3 252.0682 2.01 + 315.0346 C16H9ClFN2O2+ 1 315.0331 4.77 + 340.0259 C20H7ClN3O+ 3 340.0272 -3.74 +PK$NUM_PEAK: 75 +PK$PEAK: m/z int. rel.int. + 75.0228 7283.9 20 + 77.0385 9840.8 27 + 78.0338 7172.5 20 + 90.0338 39557.4 110 + 92.0256 5749.7 16 + 92.0495 4316.2 12 + 93.0335 13757.3 38 + 98.9996 7543.6 21 + 102.0336 5321.7 14 + 103.0413 4362.1 12 + 104.026 2380.8 6 + 104.0368 2204.8 6 + 104.0497 7239.7 20 + 105.0335 15569.5 43 + 105.0447 11652.6 32 + 106.0288 6868.6 19 + 107.0292 6886.9 19 + 110.9995 15439 43 + 111.0442 2746.4 7 + 112.0073 3985.1 11 + 115.0416 4877 13 + 116.0368 3613.9 10 + 117.0447 4905.7 13 + 118.0525 6243.7 17 + 119.0366 13500.7 37 + 120.0443 26619 74 + 121.0318 3510.1 9 + 122.04 24042.2 67 + 123.0354 11838.2 33 + 128.0024 9914 27 + 129.0098 9536.8 26 + 129.0447 68631.7 192 + 130.0287 25200.6 70 + 130.04 101325.9 283 + 132.0245 4490.6 12 + 132.0445 4217.6 11 + 133.0322 16835.8 47 + 134.0401 11399.8 31 + 138.0105 124868.5 349 + 138.9945 23184.7 64 + 139.0057 164647.2 460 + 140.99 6229.7 17 + 144.0318 10908.6 30 + 145.0396 39511.6 110 + 146.0236 13269.6 37 + 147.0351 8265.6 23 + 148.0431 3827 10 + 149.0275 10329.3 28 + 150.035 141929.8 397 + 151.0052 4653.7 13 + 154.9896 3455.8 9 + 157.0402 2680.7 7 + 159.0352 10615.5 29 + 160.0266 8789.4 24 + 160.043 15997.5 44 + 161.027 7740.7 21 + 161.0345 12678.7 35 + 162.0349 8647.2 24 + 162.0426 4321.7 12 + 164.0342 17836.7 49 + 168.0011 34949.4 97 + 169.0398 5864 16 + 174.0471 3792 10 + 175.0303 17855.1 49 + 178.0299 65315.4 182 + 188.038 356883 999 + 191.0249 6266.5 17 + 197.0636 5141.2 14 + 223.0671 3710.7 10 + 225.0585 8798.2 24 + 230.036 21046.7 58 + 250.0525 2095.7 5 + 252.0687 3086.3 8 + 315.0346 2056 5 + 340.0259 3173.8 8 +// diff --git a/UFZ/MSBNK-UFZ-WANA2385237762PH.txt b/UFZ/MSBNK-UFZ-WANA2385237762PH.txt new file mode 100644 index 00000000000..cfec9f6585a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2385237762PH.txt @@ -0,0 +1,197 @@ +ACCESSION: MSBNK-UFZ-WANA2385237762PH +RECORD_TITLE: Fluoxastrobin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluoxastrobin +CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H16ClFN4O5 +CH$EXACT_MASS: 458.079325512 +CH$SMILES: CO\N=C(\C1=NOCCO1)C1=C(OC2=C(F)C(OC3=C(Cl)C=CC=C3)=NC=N2)C=CC=C1 +CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+ +CH$LINK: CAS 193740-76-0 +CH$LINK: CHEBI 83253 +CH$LINK: PUBCHEM CID:11048796 +CH$LINK: INCHIKEY UFEODZBUAFNAEU-NLRVBDNBSA-N +CH$LINK: CHEMSPIDER 9223963 +CH$LINK: COMPTOX DTXSID2034625 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-470 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.951 min +MS$FOCUSED_ION: BASE_PEAK 330.0811 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.0866 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5257151.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-7d63b4e9fbc114843721 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 2 65.0386 -1.39 + 75.0228 CH2FN3+ 2 75.0227 1.27 + 76.0309 C6H4+ 1 76.0308 2.57 + 77.0387 C6H5+ 2 77.0386 1.07 + 78.034 C5H4N+ 2 78.0338 1.81 + 90.0339 C6H4N+ 2 90.0338 0.99 + 91.0417 C6H5N+ 2 91.0417 0.3 + 92.0257 C6H4O+ 3 92.0257 0.85 + 92.0495 C6H6N+ 2 92.0495 0.45 + 93.0336 C6H5O+ 3 93.0335 0.83 + 98.9996 C5H4Cl+ 2 98.9996 -0.31 + 102.034 C7H4N+ 2 102.0338 1.45 + 103.0418 C7H5N+ 2 103.0417 1.51 + 104.037 C6H4N2+ 1 104.0369 1.22 + 104.0494 C7H6N+ 2 104.0495 -0.49 + 105.0336 C7H5O+ 3 105.0335 1.02 + 105.0448 C6H5N2+ 1 105.0447 0.92 + 107.0293 C7H4F+ 1 107.0292 1.19 + 110.9997 C6H4Cl+ 2 110.9996 0.72 + 111.0443 C6H7O2+ 3 111.0441 2 + 112.008 C6H5Cl+ 1 112.0074 4.94 + 115.0418 C8H5N+ 2 115.0417 1.55 + 116.037 C7H4N2+ 1 116.0369 0.64 + 117.0447 C7H5N2+ 1 117.0447 0.11 + 118.0526 C7H6N2+ 1 118.0525 0.76 + 119.0368 C7H5NO+ 3 119.0366 1.69 + 120.0445 C7H6NO+ 3 120.0444 0.97 + 121.0325 C7H4FN+ 1 121.0322 2.59 + 122.0402 C7H5FN+ 1 122.0401 1.44 + 123.0355 C6H4FN2+ 1 123.0353 1.2 + 128.0025 C6H5ClO+ 2 128.0023 1.11 + 128.0369 C8H4N2+ 1 128.0369 -0.04 + 129.0101 CH5ClFN3O+ 3 129.01 0.76 + 129.0449 C8H5N2+ 1 129.0447 1.38 + 130.0289 C8H4NO+ 3 130.0287 1.3 + 130.0401 C7H4N3+ 2 130.04 0.92 + 132.0246 C8H3FN+ 1 132.0244 1.38 + 132.0445 C8H6NO+ 3 132.0444 1.05 + 133.0324 C8H4FN+ 1 133.0322 1.14 + 134.0402 C8H5FN+ 1 134.0401 1.26 + 138.0107 C7H5ClN+ 4 138.0105 1.32 + 138.9947 C7H4ClO+ 2 138.9945 1.23 + 139.0059 C6H4ClN2+ 3 139.0058 0.99 + 140.0366 C9H4N2+ 1 140.0369 -2.23 + 140.9906 C7H3ClF+ 1 140.9902 2.81 + 144.032 C5H7ClN3+ 2 144.0323 -2.34 + 145.0398 C8H5N2O+ 2 145.0396 1.35 + 146.0236 C5H7ClN2O+ 3 146.0241 -3.63 + 147.0351 C8H4FN2+ 1 147.0353 -1.49 + 148.0438 C8H5FN2+ 1 148.0431 4.7 + 150.0351 C8H5FNO+ 2 150.035 1.01 + 151.0061 C7H4ClN2+ 2 151.0058 2.47 + 154.0402 C2H12ClFO4+ 2 154.0403 -0.72 + 154.9895 C7H4ClO2+ 2 154.9894 0.67 + 157.0403 C6H8ClN3+ 3 157.0401 0.88 + 159.0355 C9H4FN2+ 1 159.0353 1.03 + 160.0269 C8H4N2O2+ 2 160.0267 0.81 + 160.0432 C9H5FN2+ 1 160.0431 0.64 + 161.0274 C9H4FNO+ 2 161.0271 1.43 + 161.0348 C8H5N2O2+ 2 161.0346 1.47 + 162.035 C9H5FNO+ 2 162.035 0.02 + 162.0426 C8H6N2O2+ 2 162.0424 1.46 + 164.0343 C8H6NO3+ 3 164.0342 0.37 + 168.0012 C8H4ClFN+ 2 168.0011 0.75 + 169.0398 C10H5N2O+ 2 169.0396 0.92 + 174.0458 C14H6+ 3 174.0464 -3.74 + 175.0302 C9H4FN2O+ 3 175.0302 -0.01 + 178.03 C9H5FNO2+ 3 178.0299 0.79 + 188.0382 C10H5FN2O+ 3 188.038 1 + 191.025 C9H4FN2O2+ 4 191.0251 -0.72 + 196.055 C13H7FN+ 1 196.0557 -3.66 + 197.0636 C13H8FN+ 1 197.0635 0.47 + 223.0667 C14H8FN2+ 1 223.0666 0.39 + 225.0584 C14H8FNO+ 3 225.0584 -0.39 + 251.0623 C17H12Cl+ 4 251.0622 0.2 + 252.0683 C18H8N2+ 3 252.0682 0.26 +PK$NUM_PEAK: 76 +PK$PEAK: m/z int. rel.int. + 65.0385 8000.7 57 + 75.0228 9316.3 66 + 76.0309 1480.1 10 + 77.0387 6904.3 49 + 78.034 2697.7 19 + 90.0339 21655.1 154 + 91.0417 2003.8 14 + 92.0257 4426.5 31 + 92.0495 2360.4 16 + 93.0336 6561.9 46 + 98.9996 4381.8 31 + 102.034 6916.9 49 + 103.0418 2676.2 19 + 104.037 1848.9 13 + 104.0494 2396.2 17 + 105.0336 12811.6 91 + 105.0448 7676.1 54 + 107.0293 5509.6 39 + 110.9997 12521.9 89 + 111.0443 1487.7 10 + 112.008 1657 11 + 115.0418 3465.1 24 + 116.037 2574 18 + 117.0447 3228.7 23 + 118.0526 2157.3 15 + 119.0368 8071.3 57 + 120.0445 10421.3 74 + 121.0325 3143.8 22 + 122.0402 14732.7 105 + 123.0355 9281.4 66 + 128.0025 3732.4 26 + 128.0369 1448.9 10 + 129.0101 4963.1 35 + 129.0449 39118.3 279 + 130.0289 10729.4 76 + 130.0401 75424 538 + 132.0246 3737.1 26 + 132.0445 1312.8 9 + 133.0324 14875.5 106 + 134.0402 6260.3 44 + 138.0107 39960.1 285 + 138.9947 11051.4 78 + 139.0059 97271.5 694 + 140.0366 1656.8 11 + 140.9906 5338.4 38 + 144.032 6264.2 44 + 145.0398 13103.9 93 + 146.0236 4041.7 28 + 147.0351 3723.9 26 + 148.0438 1682.2 12 + 150.0351 60548.2 431 + 151.0061 1910.3 13 + 154.0402 5967.7 42 + 154.9895 1642.5 11 + 157.0403 1577.4 11 + 159.0355 6923.9 49 + 160.0269 2865 20 + 160.0432 15017 107 + 161.0274 4751.4 33 + 161.0348 3184.2 22 + 162.035 2712.9 19 + 162.0426 2293.9 16 + 164.0343 5001.1 35 + 168.0012 16059.3 114 + 169.0398 6275.2 44 + 174.0458 1988.1 14 + 175.0302 6865.3 48 + 178.03 15615.9 111 + 188.0382 140018.6 999 + 191.025 1669 11 + 196.055 1190.7 8 + 197.0636 1973.7 14 + 223.0667 2615.9 18 + 225.0584 3231.5 23 + 251.0623 6648.4 47 + 252.0683 1782.9 12 +// diff --git a/UFZ/MSBNK-UFZ-WANA238525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA238525AF82PH.txt new file mode 100644 index 00000000000..f13118b8504 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238525AF82PH.txt @@ -0,0 +1,131 @@ +ACCESSION: MSBNK-UFZ-WANA238525AF82PH +RECORD_TITLE: Fluoxastrobin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluoxastrobin +CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H16ClFN4O5 +CH$EXACT_MASS: 458.079325512 +CH$SMILES: CO\N=C(\C1=NOCCO1)C1=C(OC2=C(F)C(OC3=C(Cl)C=CC=C3)=NC=N2)C=CC=C1 +CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+ +CH$LINK: CAS 193740-76-0 +CH$LINK: CHEBI 83253 +CH$LINK: PUBCHEM CID:11048796 +CH$LINK: INCHIKEY UFEODZBUAFNAEU-NLRVBDNBSA-N +CH$LINK: CHEMSPIDER 9223963 +CH$LINK: COMPTOX DTXSID2034625 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-470 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.951 min +MS$FOCUSED_ION: BASE_PEAK 330.0811 +MS$FOCUSED_ION: PRECURSOR_M/Z 459.0866 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5257151.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-020u-2900000000-7297f172ddd0f0f2980f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 2 65.0386 0.61 + 76.0309 C6H4+ 1 76.0308 2.47 + 77.0388 C6H5+ 2 77.0386 2.36 + 78.0338 C5H4N+ 2 78.0338 -0.64 + 90.0341 C6H4N+ 1 90.0338 3.19 + 91.0418 C6H5N+ 2 91.0417 1.39 + 92.026 C6H4O+ 2 92.0257 3.25 + 92.0499 C6H6N+ 1 92.0495 4.76 + 99 C5H4Cl+ 1 98.9996 4.47 + 102.0342 C7H4N+ 1 102.0338 3.99 + 103.0421 C7H5N+ 1 103.0417 4.17 + 104.0253 C7H4O+ 2 104.0257 -3.52 + 104.0371 C6H4N2+ 1 104.0369 2.1 + 105.0451 C6H5N2+ 1 105.0447 3.82 + 106.029 C6H4NO+ 3 106.0287 2.33 + 107.0295 C7H4F+ 1 107.0292 3.68 + 110.9999 C6H4Cl+ 2 110.9996 2.78 + 115.0419 C8H5N+ 2 115.0417 1.74 + 116.0372 C7H4N2+ 1 116.0369 2.68 + 121.0326 C7H4FN+ 1 121.0322 3.34 + 122.0405 C7H5FN+ 1 122.0401 3.56 + 123.0357 C6H4FN2+ 1 123.0353 3.06 + 128.0027 C6H5ClO+ 2 128.0023 3.02 + 128.0374 C8H4N2+ 2 128.0369 4.13 + 129.0452 C8H5N2+ 1 129.0447 3.51 + 132.0248 C8H3FN+ 1 132.0244 3.11 + 133.0327 C8H4FN+ 1 133.0322 3.21 + 134.0407 C8H5FN+ 1 134.0401 4.79 + 138.995 C7H4ClO+ 3 138.9945 3.32 + 140.0373 C9H4N2+ 1 140.0369 3.11 + 140.9908 C7H3ClF+ 1 140.9902 4.1 + 144.0326 C5H7ClN3+ 2 144.0323 1.79 + 146.0245 C5H7ClN2O+ 2 146.0241 2.43 + 149.0275 C5H7ClFN2+ 2 149.0276 -1.12 + 154.0407 C2H12ClFO4+ 4 154.0403 3.04 + 159.0355 C9H4FN2+ 1 159.0353 1.51 + 160.0435 C9H5FN2+ 1 160.0431 2.17 + 168.0016 C8H4ClFN+ 1 168.0011 3.2 + 196.0562 C13H7FN+ 2 196.0557 2.33 + 223.067 C14H8FN2+ 1 223.0666 1.96 + 230.036 C11H5FN3O2+ 7 230.036 -0.35 + 250.0544 C15H7FN2O+ 4 250.0537 2.7 + 251.0632 C17H12Cl+ 3 251.0622 4.03 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 65.0386 5183.7 242 + 76.0309 1261.4 58 + 77.0388 6561 306 + 78.0338 2126.2 99 + 90.0341 13548.8 633 + 91.0418 2116.9 98 + 92.026 5338.6 249 + 92.0499 1451.3 67 + 99 3869.4 180 + 102.0342 8103.6 378 + 103.0421 2147.7 100 + 104.0253 1019.8 47 + 104.0371 1644.7 76 + 105.0451 8648.2 404 + 106.029 1243.8 58 + 107.0295 3564.8 166 + 110.9999 9497.5 443 + 115.0419 2268.7 106 + 116.0372 3567.6 166 + 121.0326 4212.1 196 + 122.0405 8849.2 413 + 123.0357 9888.5 462 + 128.0027 1977.1 92 + 128.0374 1320.2 61 + 129.0452 21369.9 999 + 132.0248 2484.7 116 + 133.0327 16097 752 + 134.0407 3485 162 + 138.995 5357.4 250 + 140.0373 1519.7 71 + 140.9908 3123.6 146 + 144.0326 2552.9 119 + 146.0245 1507 70 + 149.0275 3989.4 186 + 154.0407 1893.1 88 + 159.0355 2789.4 130 + 160.0435 9153.6 427 + 168.0016 7186.4 335 + 196.0562 2456.9 114 + 223.067 1637.2 76 + 230.036 2361 110 + 250.0544 1491.8 69 + 251.0632 2794.3 130 +// diff --git a/UFZ/MSBNK-UFZ-WANA238601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA238601AD6CPH.txt new file mode 100644 index 00000000000..f6b441bbd1f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238601AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA238601AD6CPH +RECORD_TITLE: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imidacloprid-urea +CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H10ClN3O +CH$EXACT_MASS: 211.05123962 +CH$SMILES: ClC1=NC=C(CN2CCNC2=O)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) +CH$LINK: CHEBI 83544 +CH$LINK: PUBCHEM CID:15390532 +CH$LINK: INCHIKEY ADWTYURAFSWNSU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10248201 +CH$LINK: COMPTOX DTXSID1037563 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.353 min +MS$FOCUSED_ION: BASE_PEAK 212.0592 +MS$FOCUSED_ION: PRECURSOR_M/Z 212.0585 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9510466 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-9785b697361d92f04a5d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 128.0261 C6H7ClN+ 2 128.0262 -0.25 + 212.0585 C9H11ClN3O+ 1 212.0585 -0.31 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 128.0261 25645.8 9 + 212.0585 2704878.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA238603B085PH.txt b/UFZ/MSBNK-UFZ-WANA238603B085PH.txt new file mode 100644 index 00000000000..ba279e120f5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238603B085PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA238603B085PH +RECORD_TITLE: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imidacloprid-urea +CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H10ClN3O +CH$EXACT_MASS: 211.05123962 +CH$SMILES: ClC1=NC=C(CN2CCNC2=O)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) +CH$LINK: CHEBI 83544 +CH$LINK: PUBCHEM CID:15390532 +CH$LINK: INCHIKEY ADWTYURAFSWNSU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10248201 +CH$LINK: COMPTOX DTXSID1037563 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.353 min +MS$FOCUSED_ION: BASE_PEAK 212.0592 +MS$FOCUSED_ION: PRECURSOR_M/Z 212.0585 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9510466 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-0ecf5c4cecfc185e52a9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 99.0554 C4H7N2O+ 2 99.0553 0.69 + 128.0261 C6H7ClN+ 2 128.0262 -0.37 + 212.0584 C9H11ClN3O+ 1 212.0585 -0.38 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 99.0554 8265.3 3 + 128.0261 71580.2 29 + 212.0584 2395092.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA238605070APH.txt b/UFZ/MSBNK-UFZ-WANA238605070APH.txt new file mode 100644 index 00000000000..f9208447da9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238605070APH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA238605070APH +RECORD_TITLE: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imidacloprid-urea +CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H10ClN3O +CH$EXACT_MASS: 211.05123962 +CH$SMILES: ClC1=NC=C(CN2CCNC2=O)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) +CH$LINK: CHEBI 83544 +CH$LINK: PUBCHEM CID:15390532 +CH$LINK: INCHIKEY ADWTYURAFSWNSU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10248201 +CH$LINK: COMPTOX DTXSID1037563 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.353 min +MS$FOCUSED_ION: BASE_PEAK 212.0592 +MS$FOCUSED_ION: PRECURSOR_M/Z 212.0585 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9510466 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0190000000-071bc0020216ef86cfc7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 99.0553 C4H7N2O+ 1 99.0553 -0.16 + 126.0106 C6H5ClN+ 2 126.0105 0.83 + 128.0262 C6H7ClN+ 2 128.0262 -0.02 + 170.0368 C8H9ClNO+ 1 170.0367 0.32 + 195.0322 C9H8ClN2O+ 1 195.032 1.01 + 212.0585 C9H11ClN3O+ 1 212.0585 -0.02 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 99.0553 82637.1 35 + 126.0106 17656 7 + 128.0262 419140.5 182 + 170.0368 8643.7 3 + 195.0322 16556.8 7 + 212.0585 2294194.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA238611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA238611C9CFPH.txt new file mode 100644 index 00000000000..05d79cef15e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238611C9CFPH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA238611C9CFPH +RECORD_TITLE: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imidacloprid-urea +CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H10ClN3O +CH$EXACT_MASS: 211.05123962 +CH$SMILES: ClC1=NC=C(CN2CCNC2=O)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) +CH$LINK: CHEBI 83544 +CH$LINK: PUBCHEM CID:15390532 +CH$LINK: INCHIKEY ADWTYURAFSWNSU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10248201 +CH$LINK: COMPTOX DTXSID1037563 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.334 min +MS$FOCUSED_ION: BASE_PEAK 212.0593 +MS$FOCUSED_ION: PRECURSOR_M/Z 212.0585 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9376431 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03fr-1690000000-a30b45256a6da2b84761 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.26 + 71.0602 C3H7N2+ 1 71.0604 -1.94 + 85.0396 C3H5N2O+ 1 85.0396 -0.4 + 92.0496 C6H6N+ 1 92.0495 1.55 + 99.0553 C4H7N2O+ 2 99.0553 0.39 + 114.0106 C5H5ClN+ 1 114.0105 0.8 + 126.0106 C6H5ClN+ 2 126.0105 0.81 + 128.0262 C6H7ClN+ 2 128.0262 0.21 + 169.0527 C8H10ClN2+ 1 169.0527 -0.16 + 170.0375 C8H9ClNO+ 1 170.0367 4.55 + 176.0819 C9H10N3O+ 1 176.0818 0.52 + 194.0483 C9H9ClN3+ 1 194.048 1.8 + 195.0321 C9H8ClN2O+ 1 195.032 0.82 + 212.0586 C9H11ClN3O+ 1 212.0585 0.52 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 56.0492 9721.3 4 + 71.0602 3732.9 1 + 85.0396 6783.2 3 + 92.0496 2494.8 1 + 99.0553 325957.6 156 + 114.0106 4381.3 2 + 126.0106 132866 63 + 128.0262 1332824.9 641 + 169.0527 14518.1 6 + 170.0375 3447.8 1 + 176.0819 32213.7 15 + 194.0483 10222.6 4 + 195.0321 47283.8 22 + 212.0586 2074565.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA238613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA238613D9F1PH.txt new file mode 100644 index 00000000000..c7f3313e41e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238613D9F1PH.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-UFZ-WANA238613D9F1PH +RECORD_TITLE: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imidacloprid-urea +CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H10ClN3O +CH$EXACT_MASS: 211.05123962 +CH$SMILES: ClC1=NC=C(CN2CCNC2=O)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) +CH$LINK: CHEBI 83544 +CH$LINK: PUBCHEM CID:15390532 +CH$LINK: INCHIKEY ADWTYURAFSWNSU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10248201 +CH$LINK: COMPTOX DTXSID1037563 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.334 min +MS$FOCUSED_ION: BASE_PEAK 212.0593 +MS$FOCUSED_ION: PRECURSOR_M/Z 212.0585 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9376431 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-2930000000-4627290c4f62a24f8e37 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.19 + 70.0288 C3H4NO+ 1 70.0287 0.36 + 71.0603 C3H7N2+ 1 71.0604 -1.18 + 85.0396 C3H5N2O+ 1 85.0396 -0.4 + 92.0495 C6H6N+ 1 92.0495 0.47 + 93.0573 C6H7N+ 1 93.0573 -0.36 + 99.0553 C4H7N2O+ 1 99.0553 -0.38 + 107.0605 C6H7N2+ 1 107.0604 0.76 + 114.0105 C5H5ClN+ 2 114.0105 -0.41 + 126.0105 C6H5ClN+ 2 126.0105 0.21 + 127.0185 C6H6ClN+ 1 127.0183 1.23 + 128.0261 C6H7ClN+ 2 128.0262 -0.75 + 133.076 C8H9N2+ 1 133.076 -0.27 + 142.0056 C6H5ClNO+ 1 142.0054 1.61 + 167.0371 C8H8ClN2+ 1 167.0371 0.2 + 168.0205 C8H7ClNO+ 1 168.0211 -3.22 + 169.0163 C7H6ClN2O+ 1 169.0163 -0.2 + 169.0528 C8H10ClN2+ 1 169.0527 0.56 + 170.0366 C8H9ClNO+ 1 170.0367 -0.57 + 176.0818 C9H10N3O+ 1 176.0818 -0.34 + 194.0479 C9H9ClN3+ 1 194.048 -0.08 + 195.0319 C9H8ClN2O+ 1 195.032 -0.43 + 212.0585 C9H11ClN3O+ 1 212.0585 -0.2 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 56.0492 10828.5 7 + 70.0288 2492.6 1 + 71.0603 7655.4 4 + 85.0396 13456 8 + 92.0495 5275.5 3 + 93.0573 7279.5 4 + 99.0553 429597.8 279 + 107.0605 3813.4 2 + 114.0105 17537.7 11 + 126.0105 340331.5 221 + 127.0185 5350.2 3 + 128.0261 1538085.5 999 + 133.076 10617.7 6 + 142.0056 6993.1 4 + 167.0371 2496.7 1 + 168.0205 2004.4 1 + 169.0163 7591.6 4 + 169.0528 22534.8 14 + 170.0366 2556.2 1 + 176.0818 61401.3 39 + 194.0479 18083.7 11 + 195.0319 54623 35 + 212.0585 906474.6 588 +// diff --git a/UFZ/MSBNK-UFZ-WANA2386155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2386155BE0PH.txt new file mode 100644 index 00000000000..781c86f2fc9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2386155BE0PH.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-UFZ-WANA2386155BE0PH +RECORD_TITLE: Imidacloprid-urea; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imidacloprid-urea +CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H10ClN3O +CH$EXACT_MASS: 211.05123962 +CH$SMILES: ClC1=NC=C(CN2CCNC2=O)C=C1 +CH$IUPAC: InChI=1S/C9H10ClN3O/c10-8-2-1-7(5-12-8)6-13-4-3-11-9(13)14/h1-2,5H,3-4,6H2,(H,11,14) +CH$LINK: CHEBI 83544 +CH$LINK: PUBCHEM CID:15390532 +CH$LINK: INCHIKEY ADWTYURAFSWNSU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10248201 +CH$LINK: COMPTOX DTXSID1037563 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.334 min +MS$FOCUSED_ION: BASE_PEAK 212.0593 +MS$FOCUSED_ION: PRECURSOR_M/Z 212.0585 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9376431 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-2910000000-4a97ba5037e2cd0ec586 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.39 + 65.0384 C5H5+ 1 65.0386 -2.45 + 70.0287 C3H4NO+ 1 70.0287 -1.17 + 71.0603 C3H7N2+ 1 71.0604 -1.4 + 85.0396 C3H5N2O+ 1 85.0396 -0.04 + 92.0495 C6H6N+ 1 92.0495 0.63 + 93.0574 C6H7N+ 1 93.0573 0.78 + 99.0553 C4H7N2O+ 2 99.0553 0.23 + 107.0603 C6H7N2+ 1 107.0604 -0.66 + 114.0105 C5H5ClN+ 2 114.0105 0.13 + 126.0106 C6H5ClN+ 2 126.0105 0.87 + 127.0184 C6H6ClN+ 2 127.0183 0.33 + 128.0261 C6H7ClN+ 2 128.0262 -0.27 + 133.076 C8H9N2+ 1 133.076 -0.5 + 142.0055 C6H5ClNO+ 1 142.0054 0.64 + 167.0372 C8H8ClN2+ 1 167.0371 0.66 + 168.0215 C8H7ClNO+ 1 168.0211 2.32 + 169.0167 C7H6ClN2O+ 1 169.0163 2.24 + 169.0528 C8H10ClN2+ 1 169.0527 0.75 + 170.0372 C8H9ClNO+ 1 170.0367 2.66 + 176.0819 C9H10N3O+ 1 176.0818 0.18 + 194.048 C9H9ClN3+ 1 194.048 0.31 + 195.0321 C9H8ClN2O+ 1 195.032 0.51 + 212.0586 C9H11ClN3O+ 1 212.0585 0.45 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 56.0492 14344.4 9 + 65.0384 4456.7 3 + 70.0287 5445.7 3 + 71.0603 11131.5 7 + 85.0396 16551.9 11 + 92.0495 19610 13 + 93.0574 16316.7 11 + 99.0553 415072.6 287 + 107.0603 10414.9 7 + 114.0105 55368.7 38 + 126.0106 508420.8 352 + 127.0184 19114.5 13 + 128.0261 1440206 999 + 133.076 27831.9 19 + 142.0055 8407.3 5 + 167.0372 1934.1 1 + 168.0215 2657.4 1 + 169.0167 8361.3 5 + 169.0528 22373.7 15 + 170.0372 2111 1 + 176.0819 69018.2 47 + 194.048 21401.7 14 + 195.0321 39185.5 27 + 212.0586 318507.8 220 +// diff --git a/UFZ/MSBNK-UFZ-WANA238701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA238701AD6CPH.txt new file mode 100644 index 00000000000..0e9e03e50d9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238701AD6CPH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA238701AD6CPH +RECORD_TITLE: Imidacloprid-guanidine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imidacloprid-guanidine +CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine +CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H11ClN4 +CH$EXACT_MASS: 210.067224032 +CH$SMILES: NC1=NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12) +CH$LINK: CAS 115970-17-7 +CH$LINK: PUBCHEM CID:10130527 +CH$LINK: INCHIKEY UEQZFAGVRGWPDK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8306043 +CH$LINK: COMPTOX DTXSID90436011 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.540 min +MS$FOCUSED_ION: BASE_PEAK 211.075 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.0745 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4644203 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-4dc2153bb3bf8e393efb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 211.0747 C9H12ClN4+ 1 211.0745 1.02 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 211.0747 1244288.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA238703B085PH.txt b/UFZ/MSBNK-UFZ-WANA238703B085PH.txt new file mode 100644 index 00000000000..8a141c1cebc --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238703B085PH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA238703B085PH +RECORD_TITLE: Imidacloprid-guanidine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imidacloprid-guanidine +CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine +CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H11ClN4 +CH$EXACT_MASS: 210.067224032 +CH$SMILES: NC1=NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12) +CH$LINK: CAS 115970-17-7 +CH$LINK: PUBCHEM CID:10130527 +CH$LINK: INCHIKEY UEQZFAGVRGWPDK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8306043 +CH$LINK: COMPTOX DTXSID90436011 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.540 min +MS$FOCUSED_ION: BASE_PEAK 211.075 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.0745 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4644203 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-4dc2153bb3bf8e393efb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 211.0747 C9H12ClN4+ 1 211.0745 0.8 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 211.0747 1365631.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA238705070APH.txt b/UFZ/MSBNK-UFZ-WANA238705070APH.txt new file mode 100644 index 00000000000..543b472b258 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238705070APH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA238705070APH +RECORD_TITLE: Imidacloprid-guanidine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imidacloprid-guanidine +CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine +CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H11ClN4 +CH$EXACT_MASS: 210.067224032 +CH$SMILES: NC1=NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12) +CH$LINK: CAS 115970-17-7 +CH$LINK: PUBCHEM CID:10130527 +CH$LINK: INCHIKEY UEQZFAGVRGWPDK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8306043 +CH$LINK: COMPTOX DTXSID90436011 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.540 min +MS$FOCUSED_ION: BASE_PEAK 211.075 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.0745 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4644203 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-06aa84148c504d77717c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.0556 C3H6N3+ 1 84.0556 -0.29 + 126.0106 C6H5ClN+ 1 126.0105 0.47 + 175.0978 C9H11N4+ 1 175.0978 -0.21 + 211.0745 C9H12ClN4+ 1 211.0745 -0.06 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 84.0556 12802.2 8 + 126.0106 32419.8 21 + 175.0978 18141.1 12 + 211.0745 1503250.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA238711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA238711C9CFPH.txt new file mode 100644 index 00000000000..437e019619f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238711C9CFPH.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UFZ-WANA238711C9CFPH +RECORD_TITLE: Imidacloprid-guanidine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imidacloprid-guanidine +CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine +CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H11ClN4 +CH$EXACT_MASS: 210.067224032 +CH$SMILES: NC1=NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12) +CH$LINK: CAS 115970-17-7 +CH$LINK: PUBCHEM CID:10130527 +CH$LINK: INCHIKEY UEQZFAGVRGWPDK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8306043 +CH$LINK: COMPTOX DTXSID90436011 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.547 min +MS$FOCUSED_ION: BASE_PEAK 211.075 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.0745 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4829001.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0290000000-6516e6ad735055db4774 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.0556 C3H6N3+ 1 84.0556 0.07 + 126.0106 C6H5ClN+ 1 126.0105 0.45 + 133.0761 C8H9N2+ 1 133.076 0.53 + 168.0326 C7H7ClN3+ 1 168.0323 1.85 + 169.0528 C8H10ClN2+ 1 169.0527 0.38 + 175.098 C9H11N4+ 1 175.0978 0.75 + 194.0481 C9H9ClN3+ 1 194.048 0.7 + 211.0746 C9H12ClN4+ 1 211.0745 0.49 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 84.0556 65962.2 49 + 126.0106 277729.9 206 + 133.0761 16640.4 12 + 168.0326 3849.3 2 + 169.0528 11020.2 8 + 175.098 75020.1 55 + 194.0481 8132.3 6 + 211.0746 1342750.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA238713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA238713D9F1PH.txt new file mode 100644 index 00000000000..d9f1e75eb02 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238713D9F1PH.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-UFZ-WANA238713D9F1PH +RECORD_TITLE: Imidacloprid-guanidine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imidacloprid-guanidine +CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine +CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H11ClN4 +CH$EXACT_MASS: 210.067224032 +CH$SMILES: NC1=NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12) +CH$LINK: CAS 115970-17-7 +CH$LINK: PUBCHEM CID:10130527 +CH$LINK: INCHIKEY UEQZFAGVRGWPDK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8306043 +CH$LINK: COMPTOX DTXSID90436011 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.547 min +MS$FOCUSED_ION: BASE_PEAK 211.075 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.0745 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4829001.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01t9-1980000000-fa2a02952b2b1400fda8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.0557 C3H6N3+ 1 84.0556 1.43 + 85.0637 C3H7N3+ 1 85.0634 3.21 + 90.034 C6H4N+ 1 90.0338 1.68 + 106.0654 C7H8N+ 1 106.0651 2.69 + 126.0107 C6H5ClN+ 1 126.0105 1.54 + 128.0262 C6H7ClN+ 1 128.0262 0.09 + 133.0762 C8H9N2+ 1 133.076 1.33 + 168.0324 C7H7ClN3+ 1 168.0323 0.31 + 169.053 C8H10ClN2+ 1 169.0527 1.83 + 175.0982 C9H11N4+ 1 175.0978 1.88 + 194.0483 C9H9ClN3+ 1 194.048 1.65 + 211.0748 C9H12ClN4+ 1 211.0745 1.57 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 84.0557 121863.7 149 + 85.0637 1515.1 1 + 90.034 2284 2 + 106.0654 1243.7 1 + 126.0107 725713.7 887 + 128.0262 1172.6 1 + 133.0762 42228.1 51 + 168.0324 4124.5 5 + 169.053 21102 25 + 175.0982 110582.1 135 + 194.0483 11896.8 14 + 211.0748 816546.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2387155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2387155BE0PH.txt new file mode 100644 index 00000000000..a28c3115cb4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2387155BE0PH.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-UFZ-WANA2387155BE0PH +RECORD_TITLE: Imidacloprid-guanidine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imidacloprid-guanidine +CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine +CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H11ClN4 +CH$EXACT_MASS: 210.067224032 +CH$SMILES: NC1=NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12) +CH$LINK: CAS 115970-17-7 +CH$LINK: PUBCHEM CID:10130527 +CH$LINK: INCHIKEY UEQZFAGVRGWPDK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8306043 +CH$LINK: COMPTOX DTXSID90436011 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.547 min +MS$FOCUSED_ION: BASE_PEAK 211.075 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.0745 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4829001.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-1920000000-5ca97606f90e8a9d7637 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.0557 C3H6N3+ 1 84.0556 1.34 + 85.0636 C3H7N3+ 1 85.0634 2.23 + 90.034 C6H4N+ 1 90.0338 1.51 + 106.0653 C7H8N+ 1 106.0651 1.39 + 126.0107 C6H5ClN+ 1 126.0105 1.36 + 128.026 C6H7ClN+ 1 128.0262 -1.58 + 132.0559 C7H6N3+ 1 132.0556 2.29 + 133.0762 C8H9N2+ 1 133.076 1.22 + 168.0323 C7H7ClN3+ 1 168.0323 0.03 + 169.053 C8H10ClN2+ 1 169.0527 1.47 + 175.0981 C9H11N4+ 1 175.0978 1.71 + 176.1059 C9H12N4+ 1 176.1056 1.44 + 194.0483 C9H9ClN3+ 1 194.048 1.88 + 211.0748 C9H12ClN4+ 1 211.0745 1.57 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 84.0557 144638 123 + 85.0636 3222.3 2 + 90.034 12464.1 10 + 106.0653 2642.2 2 + 126.0107 1171951.2 999 + 128.026 1511.1 1 + 132.0559 3031.8 2 + 133.0762 63715.9 54 + 168.0323 5115.1 4 + 169.053 18813.7 16 + 175.0981 87218.9 74 + 176.1059 2541.2 2 + 194.0483 11473.1 9 + 211.0748 373864.3 318 +// diff --git a/UFZ/MSBNK-UFZ-WANA2387213166PH.txt b/UFZ/MSBNK-UFZ-WANA2387213166PH.txt new file mode 100644 index 00000000000..4ccde95be89 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2387213166PH.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-UFZ-WANA2387213166PH +RECORD_TITLE: Imidacloprid-guanidine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imidacloprid-guanidine +CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine +CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H11ClN4 +CH$EXACT_MASS: 210.067224032 +CH$SMILES: NC1=NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12) +CH$LINK: CAS 115970-17-7 +CH$LINK: PUBCHEM CID:10130527 +CH$LINK: INCHIKEY UEQZFAGVRGWPDK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8306043 +CH$LINK: COMPTOX DTXSID90436011 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.556 min +MS$FOCUSED_ION: BASE_PEAK 211.0751 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.0745 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4577255 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-1900000000-307975813ee489ef2957 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0447 C2H5N2+ 1 57.0447 -0.76 + 84.0557 C3H6N3+ 1 84.0556 0.82 + 85.0635 C3H7N3+ 1 85.0634 0.37 + 90.0339 C6H4N+ 1 90.0338 0.9 + 91.0418 C6H5N+ 1 91.0417 1.47 + 98.9997 C5H4Cl+ 1 98.9996 1.23 + 106.0652 C7H8N+ 1 106.0651 1.1 + 126.0106 C6H5ClN+ 1 126.0105 0.89 + 128.0264 C6H7ClN+ 1 128.0262 1.66 + 132.0558 C7H6N3+ 1 132.0556 1.38 + 133.0761 C8H9N2+ 1 133.076 0.66 + 168.0327 C7H7ClN3+ 1 168.0323 2.11 + 169.0529 C8H10ClN2+ 1 169.0527 1.27 + 175.098 C9H11N4+ 1 175.0978 1.15 + 176.1057 C9H12N4+ 1 176.1056 0.2 + 194.0482 C9H9ClN3+ 1 194.048 1.43 + 211.0747 C9H12ClN4+ 1 211.0745 0.94 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 57.0447 1421.7 1 + 84.0557 121660.8 88 + 85.0635 3476.9 2 + 90.0339 49635.4 36 + 91.0418 4756 3 + 98.9997 19222.3 13 + 106.0652 6247.8 4 + 126.0106 1373687.1 999 + 128.0264 1488 1 + 132.0558 3277 2 + 133.0761 63271.3 46 + 168.0327 4440.6 3 + 169.0529 12809.3 9 + 175.098 44062.8 32 + 176.1057 1882.5 1 + 194.0482 7763.7 5 + 211.0747 130070.3 94 +// diff --git a/UFZ/MSBNK-UFZ-WANA2387237762PH.txt b/UFZ/MSBNK-UFZ-WANA2387237762PH.txt new file mode 100644 index 00000000000..bc6d4197aa1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2387237762PH.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-UFZ-WANA2387237762PH +RECORD_TITLE: Imidacloprid-guanidine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imidacloprid-guanidine +CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine +CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H11ClN4 +CH$EXACT_MASS: 210.067224032 +CH$SMILES: NC1=NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12) +CH$LINK: CAS 115970-17-7 +CH$LINK: PUBCHEM CID:10130527 +CH$LINK: INCHIKEY UEQZFAGVRGWPDK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8306043 +CH$LINK: COMPTOX DTXSID90436011 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.556 min +MS$FOCUSED_ION: BASE_PEAK 211.0751 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.0745 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4577255 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-1900000000-330db995db81f14b18f0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0446 C2H5N2+ 1 57.0447 -2.03 + 63.0228 C5H3+ 1 63.0229 -1.33 + 65.0385 C5H5+ 1 65.0386 -0.45 + 72.984 C3H2Cl+ 1 72.984 0.58 + 84.0557 C3H6N3+ 1 84.0556 1.28 + 85.0635 C3H7N3+ 1 85.0634 0.28 + 86.0716 C3H8N3+ 1 86.0713 4 + 90.034 C6H4N+ 1 90.0338 1.58 + 91.0418 C6H5N+ 1 91.0417 1.14 + 98.9998 C5H4Cl+ 1 98.9996 1.69 + 106.0653 C7H8N+ 1 106.0651 1.53 + 108.0445 C3H9ClN2+ 1 108.0449 -3.29 + 126.0107 C6H5ClN+ 1 126.0105 1.32 + 132.0559 C7H6N3+ 1 132.0556 1.95 + 133.0762 C8H9N2+ 1 133.076 1.23 + 168.0328 C7H7ClN3+ 1 168.0323 2.93 + 169.0527 C8H10ClN2+ 1 169.0527 0.28 + 175.0982 C9H11N4+ 1 175.0978 2.11 + 194.0481 C9H9ClN3+ 1 194.048 0.88 + 211.0748 C9H12ClN4+ 1 211.0745 1.44 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 57.0446 2283.6 1 + 63.0228 5100.7 3 + 65.0385 2374.4 1 + 72.984 2185.2 1 + 84.0557 102202.1 73 + 85.0635 2694 1 + 86.0716 2242.5 1 + 90.034 120802.7 87 + 91.0418 15478.1 11 + 98.9998 67492.7 48 + 106.0653 12812.9 9 + 108.0445 2234.5 1 + 126.0107 1384799.6 999 + 132.0559 4704.6 3 + 133.0762 43779.1 31 + 168.0328 1647.5 1 + 169.0527 4095.6 2 + 175.0982 16094.2 11 + 194.0481 4309.9 3 + 211.0748 33474 24 +// diff --git a/UFZ/MSBNK-UFZ-WANA238725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA238725AF82PH.txt new file mode 100644 index 00000000000..0c23d65b157 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238725AF82PH.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-UFZ-WANA238725AF82PH +RECORD_TITLE: Imidacloprid-guanidine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imidacloprid-guanidine +CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine +CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H11ClN4 +CH$EXACT_MASS: 210.067224032 +CH$SMILES: NC1=NCCN1CC1=CN=C(Cl)C=C1 +CH$IUPAC: InChI=1S/C9H11ClN4/c10-8-2-1-7(5-13-8)6-14-4-3-12-9(14)11/h1-2,5H,3-4,6H2,(H2,11,12) +CH$LINK: CAS 115970-17-7 +CH$LINK: PUBCHEM CID:10130527 +CH$LINK: INCHIKEY UEQZFAGVRGWPDK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8306043 +CH$LINK: COMPTOX DTXSID90436011 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.556 min +MS$FOCUSED_ION: BASE_PEAK 211.0751 +MS$FOCUSED_ION: PRECURSOR_M/Z 211.0745 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4577255 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-3900000000-7cf6a6edc1877615b4de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0445 C2H5N2+ 1 57.0447 -4.51 + 63.0227 C5H3+ 1 63.0229 -3.03 + 65.0384 C5H5+ 1 65.0386 -2.91 + 72.9839 C3H2Cl+ 1 72.984 -1.1 + 84.0556 C3H6N3+ 1 84.0556 -0.36 + 85.0632 C3H7N3+ 1 85.0634 -2.41 + 86.0714 C3H8N3+ 1 86.0713 1.16 + 90.0338 C6H4N+ 1 90.0338 -0.11 + 91.0416 C6H5N+ 1 91.0417 -0.37 + 98.9996 C5H4Cl+ 1 98.9996 0.08 + 106.0651 C7H8N+ 1 106.0651 0.09 + 108.0444 C3H9ClN2+ 1 108.0449 -4.42 + 126.0105 C6H5ClN+ 1 126.0105 -0.14 + 132.0556 C7H6N3+ 1 132.0556 -0.24 + 133.076 C8H9N2+ 1 133.076 -0.26 + 134.0838 C8H10N2+ 1 134.0838 -0.59 + 169.0528 C8H10ClN2+ 1 169.0527 0.37 + 175.098 C9H11N4+ 1 175.0978 1.15 + 176.1051 C9H12N4+ 1 176.1056 -2.84 + 194.0474 C9H9ClN3+ 1 194.048 -2.97 + 211.0744 C9H12ClN4+ 1 211.0745 -0.29 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 57.0445 3967.5 2 + 63.0227 14584.3 10 + 65.0384 5825 4 + 72.9839 11310.8 8 + 84.0556 84153.5 63 + 85.0632 2077.1 1 + 86.0714 2963.1 2 + 90.0338 238065.1 178 + 91.0416 36714.4 27 + 98.9996 167963.4 126 + 106.0651 18725.7 14 + 108.0444 7252.3 5 + 126.0105 1329648.5 999 + 132.0556 2913.5 2 + 133.076 29944.2 22 + 134.0838 1535.5 1 + 169.0528 1567.7 1 + 175.098 5385 4 + 176.1051 1354.2 1 + 194.0474 1802.7 1 + 211.0744 7761.6 5 +// diff --git a/UFZ/MSBNK-UFZ-WANA238901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA238901AD6CPH.txt new file mode 100644 index 00000000000..cb6251e4df4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238901AD6CPH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA238901AD6CPH +RECORD_TITLE: Oxadiazone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Oxadiazone +CH$NAME: Oxadiazon +CH$NAME: 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18Cl2N2O3 +CH$EXACT_MASS: 344.069447796 +CH$SMILES: CC(C)OC1=CC(N2N=C(OC2=O)C(C)(C)C)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3 +CH$LINK: CAS 19666-30-9 +CH$LINK: CHEBI 81786 +CH$LINK: KEGG C18496 +CH$LINK: PUBCHEM CID:29732 +CH$LINK: INCHIKEY CHNUNORXWHYHNE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 27628 +CH$LINK: COMPTOX DTXSID3024239 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.601 min +MS$FOCUSED_ION: BASE_PEAK 322.145 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.0767 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 437395.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0009000000-098d6cf4358565224d2b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 303.0307 C12H13Cl2N2O3+ 1 303.0298 3.15 + 345.0778 C15H19Cl2N2O3+ 1 345.0767 3.23 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 303.0307 9060.9 338 + 345.0778 26708.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA238903B085PH.txt b/UFZ/MSBNK-UFZ-WANA238903B085PH.txt new file mode 100644 index 00000000000..f8f77216c3b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238903B085PH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA238903B085PH +RECORD_TITLE: Oxadiazone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Oxadiazone +CH$NAME: Oxadiazon +CH$NAME: 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18Cl2N2O3 +CH$EXACT_MASS: 344.069447796 +CH$SMILES: CC(C)OC1=CC(N2N=C(OC2=O)C(C)(C)C)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3 +CH$LINK: CAS 19666-30-9 +CH$LINK: CHEBI 81786 +CH$LINK: KEGG C18496 +CH$LINK: PUBCHEM CID:29732 +CH$LINK: INCHIKEY CHNUNORXWHYHNE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 27628 +CH$LINK: COMPTOX DTXSID3024239 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.601 min +MS$FOCUSED_ION: BASE_PEAK 322.145 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.0767 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 437395.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0009000000-0125a5b11df1bcae4857 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 219.9571 C7H4Cl2NO3+ 1 219.9563 3.83 + 303.0308 C12H13Cl2N2O3+ 1 303.0298 3.35 + 345.0776 C15H19Cl2N2O3+ 1 345.0767 2.52 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 219.9571 4485.4 137 + 303.0308 32573.7 999 + 345.0776 9396.1 288 +// diff --git a/UFZ/MSBNK-UFZ-WANA238905070APH.txt b/UFZ/MSBNK-UFZ-WANA238905070APH.txt new file mode 100644 index 00000000000..12f7c892e87 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA238905070APH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA238905070APH +RECORD_TITLE: Oxadiazone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Oxadiazone +CH$NAME: Oxadiazon +CH$NAME: 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H18Cl2N2O3 +CH$EXACT_MASS: 344.069447796 +CH$SMILES: CC(C)OC1=CC(N2N=C(OC2=O)C(C)(C)C)=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C15H18Cl2N2O3/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5/h6-8H,1-5H3 +CH$LINK: CAS 19666-30-9 +CH$LINK: CHEBI 81786 +CH$LINK: KEGG C18496 +CH$LINK: PUBCHEM CID:29732 +CH$LINK: INCHIKEY CHNUNORXWHYHNE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 27628 +CH$LINK: COMPTOX DTXSID3024239 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.601 min +MS$FOCUSED_ION: BASE_PEAK 322.145 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.0767 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 437395.84 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0gb9-0097000000-60583ba700532c09f3c0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 219.9571 C7H4Cl2NO3+ 1 219.9563 3.69 + 303.0308 C12H13Cl2N2O3+ 1 303.0298 3.45 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 219.9571 29531.2 999 + 303.0308 23207.5 785 +// diff --git a/UFZ/MSBNK-UFZ-WANA239001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA239001AD6CPH.txt new file mode 100644 index 00000000000..92bdcdc42f3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA239001AD6CPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA239001AD6CPH +RECORD_TITLE: Propyzamide; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propyzamide +CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11Cl2NO +CH$EXACT_MASS: 255.021769332 +CH$SMILES: CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C +CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +CH$LINK: CAS 11097-11-3 +CH$LINK: CHEBI 34935 +CH$LINK: KEGG C14333 +CH$LINK: PUBCHEM CID:32154 +CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29822 +CH$LINK: COMPTOX DTXSID2020420 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.147 min +MS$FOCUSED_ION: BASE_PEAK 334.1053 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.029 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5106406 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0090000000-9e2939a3dc0488b7a85d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 172.9558 C7H3Cl2O+ 1 172.9555 1.5 + 189.9822 C7H6Cl2NO+ 1 189.9821 0.46 + 256.029 C12H12Cl2NO+ 1 256.029 -0.19 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 172.9558 2605 5 + 189.9822 37114.1 82 + 256.029 451521.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA239003B085PH.txt b/UFZ/MSBNK-UFZ-WANA239003B085PH.txt new file mode 100644 index 00000000000..c99ab382c5e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA239003B085PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA239003B085PH +RECORD_TITLE: Propyzamide; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propyzamide +CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11Cl2NO +CH$EXACT_MASS: 255.021769332 +CH$SMILES: CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C +CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +CH$LINK: CAS 11097-11-3 +CH$LINK: CHEBI 34935 +CH$LINK: KEGG C14333 +CH$LINK: PUBCHEM CID:32154 +CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29822 +CH$LINK: COMPTOX DTXSID2020420 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.147 min +MS$FOCUSED_ION: BASE_PEAK 334.1053 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.029 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5106406 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0490000000-f403687501b7a2ab55b9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0541 C5H7+ 1 67.0542 -2.62 + 172.9557 C7H3Cl2O+ 1 172.9555 1.06 + 189.9823 C7H6Cl2NO+ 1 189.9821 1.18 + 256.0291 C12H12Cl2NO+ 1 256.029 0.41 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 67.0541 3569.7 10 + 172.9557 18085.9 51 + 189.9823 160238.7 453 + 256.0291 352623 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA239005070APH.txt b/UFZ/MSBNK-UFZ-WANA239005070APH.txt new file mode 100644 index 00000000000..f899ccaf298 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA239005070APH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA239005070APH +RECORD_TITLE: Propyzamide; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propyzamide +CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11Cl2NO +CH$EXACT_MASS: 255.021769332 +CH$SMILES: CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C +CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +CH$LINK: CAS 11097-11-3 +CH$LINK: CHEBI 34935 +CH$LINK: KEGG C14333 +CH$LINK: PUBCHEM CID:32154 +CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29822 +CH$LINK: COMPTOX DTXSID2020420 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.147 min +MS$FOCUSED_ION: BASE_PEAK 334.1053 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.029 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5106406 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052r-0970000000-3756af46c1539590bac2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0541 C5H7+ 1 67.0542 -1.6 + 85.0649 C5H9O+ 2 85.0648 1.63 + 172.9558 C7H3Cl2O+ 1 172.9555 1.42 + 189.9824 C7H6Cl2NO+ 1 189.9821 1.34 + 256.0292 C12H12Cl2NO+ 1 256.029 0.64 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 67.0541 11936.2 54 + 85.0649 2139.2 9 + 172.9558 51578.9 234 + 189.9824 219403.3 999 + 256.0292 213158 970 +// diff --git a/UFZ/MSBNK-UFZ-WANA239011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA239011C9CFPH.txt new file mode 100644 index 00000000000..bdbd7980a90 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA239011C9CFPH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA239011C9CFPH +RECORD_TITLE: Propyzamide; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propyzamide +CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11Cl2NO +CH$EXACT_MASS: 255.021769332 +CH$SMILES: CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C +CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +CH$LINK: CAS 11097-11-3 +CH$LINK: CHEBI 34935 +CH$LINK: KEGG C14333 +CH$LINK: PUBCHEM CID:32154 +CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29822 +CH$LINK: COMPTOX DTXSID2020420 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.075 min +MS$FOCUSED_ION: BASE_PEAK 230.1171 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.029 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9818008 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-059i-0930000000-91792a52e1600013bdf8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0383 C5H5+ 1 65.0386 -4.21 + 67.054 C5H7+ 1 67.0542 -4.07 + 85.0646 C5H9O+ 1 85.0648 -2.44 + 146.9762 C6H5Cl2+ 1 146.9763 -0.68 + 171.9716 C7H4Cl2N+ 2 171.9715 0.32 + 172.9553 C7H3Cl2O+ 1 172.9555 -1.32 + 189.9818 C7H6Cl2NO+ 1 189.9821 -1.45 + 256.0287 C12H12Cl2NO+ 1 256.029 -1.28 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 65.0383 11650.1 30 + 67.054 34781.2 90 + 85.0646 5555.5 14 + 146.9762 5581.1 14 + 171.9716 2921.2 7 + 172.9553 328266.9 854 + 189.9818 383935.7 999 + 256.0287 311495.4 810 +// diff --git a/UFZ/MSBNK-UFZ-WANA239013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA239013D9F1PH.txt new file mode 100644 index 00000000000..a5750f918df --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA239013D9F1PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA239013D9F1PH +RECORD_TITLE: Propyzamide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propyzamide +CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11Cl2NO +CH$EXACT_MASS: 255.021769332 +CH$SMILES: CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C +CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +CH$LINK: CAS 11097-11-3 +CH$LINK: CHEBI 34935 +CH$LINK: KEGG C14333 +CH$LINK: PUBCHEM CID:32154 +CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29822 +CH$LINK: COMPTOX DTXSID2020420 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.075 min +MS$FOCUSED_ION: BASE_PEAK 230.1171 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.029 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9818008 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dr-0900000000-e577e7756873c9510e8e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0383 C5H5+ 1 65.0386 -4.33 + 67.054 C5H7+ 1 67.0542 -4.07 + 85.0647 C5H9O+ 1 85.0648 -1.63 + 146.976 C6H5Cl2+ 1 146.9763 -1.61 + 172.9553 C7H3Cl2O+ 1 172.9555 -1.59 + 189.9818 C7H6Cl2NO+ 1 189.9821 -1.69 + 256.0287 C12H12Cl2NO+ 1 256.029 -1.52 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 65.0383 29362.8 45 + 67.054 86511.2 135 + 85.0647 4827.9 7 + 146.976 25625.3 40 + 172.9553 638991.5 999 + 189.9818 440231.8 688 + 256.0287 90623.9 141 +// diff --git a/UFZ/MSBNK-UFZ-WANA2390155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2390155BE0PH.txt new file mode 100644 index 00000000000..613eaa326d1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2390155BE0PH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA2390155BE0PH +RECORD_TITLE: Propyzamide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propyzamide +CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11Cl2NO +CH$EXACT_MASS: 255.021769332 +CH$SMILES: CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C +CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +CH$LINK: CAS 11097-11-3 +CH$LINK: CHEBI 34935 +CH$LINK: KEGG C14333 +CH$LINK: PUBCHEM CID:32154 +CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29822 +CH$LINK: COMPTOX DTXSID2020420 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.075 min +MS$FOCUSED_ION: BASE_PEAK 230.1171 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.029 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9818008 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-1900000000-b9b03d34473ab3bf511a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0383 C5H5+ 1 65.0386 -3.74 + 67.054 C5H7+ 1 67.0542 -3.27 + 85.0648 C5H9O+ 1 85.0648 -0.19 + 146.9761 C6H5Cl2+ 1 146.9763 -0.99 + 171.9717 C7H4Cl2N+ 2 171.9715 0.76 + 172.9554 C7H3Cl2O+ 1 172.9555 -0.7 + 189.9819 C7H6Cl2NO+ 1 189.9821 -0.88 + 256.0287 C12H12Cl2NO+ 1 256.029 -1.16 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 65.0383 18542.8 40 + 67.054 47211.1 102 + 85.0648 2157.4 4 + 146.9761 14672.9 31 + 171.9717 8299.1 18 + 172.9554 459927.8 999 + 189.9819 118526.1 257 + 256.0287 11108.8 24 +// diff --git a/UFZ/MSBNK-UFZ-WANA2390213166PH.txt b/UFZ/MSBNK-UFZ-WANA2390213166PH.txt new file mode 100644 index 00000000000..9953f10a438 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2390213166PH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA2390213166PH +RECORD_TITLE: Propyzamide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propyzamide +CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11Cl2NO +CH$EXACT_MASS: 255.021769332 +CH$SMILES: CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C +CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +CH$LINK: CAS 11097-11-3 +CH$LINK: CHEBI 34935 +CH$LINK: KEGG C14333 +CH$LINK: PUBCHEM CID:32154 +CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29822 +CH$LINK: COMPTOX DTXSID2020420 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.074 min +MS$FOCUSED_ION: BASE_PEAK 230.1171 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.029 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11500178 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-48f52999fb262759a1b7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0383 C5H5+ 1 65.0386 -3.73 + 67.054 C5H7+ 1 67.0542 -3.61 + 126.9948 C6H4ClO+ 2 126.9945 2.02 + 144.9602 C6H3Cl2+ 1 144.9606 -2.67 + 146.9761 C6H5Cl2+ 1 146.9763 -1.18 + 162.9717 C6H5Cl2O+ 1 162.9712 2.94 + 171.9713 C7H4Cl2N+ 2 171.9715 -1.12 + 172.9554 C7H3Cl2O+ 1 172.9555 -0.99 + 172.9664 C9ClNO+ 1 172.9663 0.84 + 189.9818 C7H6Cl2NO+ 1 189.9821 -1.48 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 65.0383 10107.3 25 + 67.054 23073.3 58 + 126.9948 2190.1 5 + 144.9602 3941.1 9 + 146.9761 5124.5 13 + 162.9717 2463.1 6 + 171.9713 8364.2 21 + 172.9554 393742.5 999 + 172.9664 127876.5 324 + 189.9818 32629.9 82 +// diff --git a/UFZ/MSBNK-UFZ-WANA2390237762PH.txt b/UFZ/MSBNK-UFZ-WANA2390237762PH.txt new file mode 100644 index 00000000000..85273f4c9d9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2390237762PH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA2390237762PH +RECORD_TITLE: Propyzamide; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propyzamide +CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11Cl2NO +CH$EXACT_MASS: 255.021769332 +CH$SMILES: CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C +CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +CH$LINK: CAS 11097-11-3 +CH$LINK: CHEBI 34935 +CH$LINK: KEGG C14333 +CH$LINK: PUBCHEM CID:32154 +CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29822 +CH$LINK: COMPTOX DTXSID2020420 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.074 min +MS$FOCUSED_ION: BASE_PEAK 230.1171 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.029 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11500178 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-7f87be40ee2f40b46177 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0383 C5H5+ 1 65.0386 -4.08 + 67.054 C5H7+ 1 67.0542 -3.72 + 105.0697 C8H9+ 1 105.0699 -1.31 + 108.9838 C6H2Cl+ 1 108.984 -1.1 + 126.9943 C6H4ClO+ 1 126.9945 -1.77 + 128.0022 C6H5ClO+ 2 128.0023 -1.16 + 132.0809 C9H10N+ 1 132.0808 1.1 + 139.0057 C9HNO+ 1 139.0053 3.29 + 144.9605 C6H3Cl2+ 1 144.9606 -1.09 + 146.9762 C6H5Cl2+ 1 146.9763 -0.56 + 162.971 C6H5Cl2O+ 1 162.9712 -1.27 + 171.9715 C7H4Cl2N+ 2 171.9715 -0.23 + 172.9555 C7H3Cl2O+ 1 172.9555 -0.55 + 172.9664 C9ClNO+ 1 172.9663 0.84 + 189.9818 C7H6Cl2NO+ 1 189.9821 -1.48 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 65.0383 23214 57 + 67.054 43129.1 105 + 105.0697 5697.3 13 + 108.9838 4082.2 10 + 126.9943 7605.3 18 + 128.0022 6076.9 14 + 132.0809 2325.2 5 + 139.0057 5859.8 14 + 144.9605 14296.4 35 + 146.9762 6508.8 15 + 162.971 8274.8 20 + 171.9715 11999.9 29 + 172.9555 406759.3 999 + 172.9664 325537.1 799 + 189.9818 17709.8 43 +// diff --git a/UFZ/MSBNK-UFZ-WANA239025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA239025AF82PH.txt new file mode 100644 index 00000000000..8b8f100e1e7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA239025AF82PH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA239025AF82PH +RECORD_TITLE: Propyzamide; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Propyzamide +CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11Cl2NO +CH$EXACT_MASS: 255.021769332 +CH$SMILES: CC(C)(NC(=O)C1=CC(Cl)=CC(Cl)=C1)C#C +CH$IUPAC: InChI=1S/C12H11Cl2NO/c1-4-12(2,3)15-11(16)8-5-9(13)7-10(14)6-8/h1,5-7H,2-3H3,(H,15,16) +CH$LINK: CAS 11097-11-3 +CH$LINK: CHEBI 34935 +CH$LINK: KEGG C14333 +CH$LINK: PUBCHEM CID:32154 +CH$LINK: INCHIKEY PHNUZKMIPFFYSO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29822 +CH$LINK: COMPTOX DTXSID2020420 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.074 min +MS$FOCUSED_ION: BASE_PEAK 230.1171 +MS$FOCUSED_ION: PRECURSOR_M/Z 256.029 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11500178 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-25fd07bb276f07684b0b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0383 C5H5+ 1 65.0386 -3.61 + 67.054 C5H7+ 1 67.0542 -3.84 + 105.0697 C8H9+ 1 105.0699 -1.6 + 108.9838 C6H2Cl+ 1 108.984 -1.52 + 126.9943 C6H4ClO+ 1 126.9945 -1.35 + 128.0023 C6H5ClO+ 2 128.0023 -0.68 + 132.0806 C9H10N+ 1 132.0808 -1.44 + 139.0056 C9HNO+ 1 139.0053 2.74 + 144.9604 C6H3Cl2+ 1 144.9606 -1.72 + 146.9762 C6H5Cl2+ 1 146.9763 -0.24 + 162.9711 C6H5Cl2O+ 1 162.9712 -0.71 + 171.9713 C7H4Cl2N+ 2 171.9715 -1.3 + 172.9555 C7H3Cl2O+ 1 172.9555 -0.37 + 172.9665 C9ClNO+ 1 172.9663 0.93 + 189.9819 C7H6Cl2NO+ 1 189.9821 -0.92 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 65.0383 19493.5 45 + 67.054 38812.9 91 + 105.0697 13485.7 31 + 108.9838 19400.7 45 + 126.9943 7967.5 18 + 128.0023 8145 19 + 132.0806 8040.3 18 + 139.0056 10059.3 23 + 144.9604 21359.1 50 + 146.9762 4033.3 9 + 162.9711 10559.6 24 + 171.9713 9147.2 21 + 172.9555 222075.5 521 + 172.9665 425122.3 999 + 189.9819 4928.4 11 +// diff --git a/UFZ/MSBNK-UFZ-WANA239201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA239201AD6CPH.txt new file mode 100644 index 00000000000..07a8a98f073 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA239201AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA239201AD6CPH +RECORD_TITLE: Quinmerac; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinmerac +CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H8ClNO2 +CH$EXACT_MASS: 221.024356176 +CH$SMILES: CC1=CC2=C(N=C1)C(C(O)=O)=C(Cl)C=C2 +CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) +CH$LINK: CAS 90717-03-6 +CH$LINK: CHEBI 84199 +CH$LINK: KEGG C18891 +CH$LINK: PUBCHEM CID:91749 +CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82847 +CH$LINK: COMPTOX DTXSID1042364 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.756 min +MS$FOCUSED_ION: BASE_PEAK 222.0321 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0316 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6670731 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0090000000-4a6f219ba2cf9e9eae35 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 204.0207 C11H7ClNO+ 1 204.0211 -1.74 + 222.0312 C11H9ClNO2+ 1 222.0316 -1.9 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 204.0207 262785 187 + 222.0312 1396522.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA239203B085PH.txt b/UFZ/MSBNK-UFZ-WANA239203B085PH.txt new file mode 100644 index 00000000000..34bdc1392aa --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA239203B085PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA239203B085PH +RECORD_TITLE: Quinmerac; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinmerac +CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H8ClNO2 +CH$EXACT_MASS: 221.024356176 +CH$SMILES: CC1=CC2=C(N=C1)C(C(O)=O)=C(Cl)C=C2 +CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) +CH$LINK: CAS 90717-03-6 +CH$LINK: CHEBI 84199 +CH$LINK: KEGG C18891 +CH$LINK: PUBCHEM CID:91749 +CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82847 +CH$LINK: COMPTOX DTXSID1042364 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.756 min +MS$FOCUSED_ION: BASE_PEAK 222.0321 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0316 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6670731 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0fk9-0090000000-e6d9e607fd197074f9c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 204.0208 C11H7ClNO+ 1 204.0211 -1.14 + 222.0314 C11H9ClNO2+ 1 222.0316 -1.22 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 204.0208 890182.6 867 + 222.0314 1025506.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA239205070APH.txt b/UFZ/MSBNK-UFZ-WANA239205070APH.txt new file mode 100644 index 00000000000..0d806a886f1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA239205070APH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA239205070APH +RECORD_TITLE: Quinmerac; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinmerac +CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H8ClNO2 +CH$EXACT_MASS: 221.024356176 +CH$SMILES: CC1=CC2=C(N=C1)C(C(O)=O)=C(Cl)C=C2 +CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) +CH$LINK: CAS 90717-03-6 +CH$LINK: CHEBI 84199 +CH$LINK: KEGG C18891 +CH$LINK: PUBCHEM CID:91749 +CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82847 +CH$LINK: COMPTOX DTXSID1042364 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.756 min +MS$FOCUSED_ION: BASE_PEAK 222.0321 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0316 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6670731 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-5ff2a86d064687ad4d67 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 204.0208 C11H7ClNO+ 1 204.0211 -1.44 + 222.0313 C11H9ClNO2+ 1 222.0316 -1.42 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 204.0208 1624040.1 999 + 222.0313 398853.2 245 +// diff --git a/UFZ/MSBNK-UFZ-WANA239211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA239211C9CFPH.txt new file mode 100644 index 00000000000..1337d3ebb9a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA239211C9CFPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA239211C9CFPH +RECORD_TITLE: Quinmerac; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinmerac +CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H8ClNO2 +CH$EXACT_MASS: 221.024356176 +CH$SMILES: CC1=CC2=C(N=C1)C(C(O)=O)=C(Cl)C=C2 +CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) +CH$LINK: CAS 90717-03-6 +CH$LINK: CHEBI 84199 +CH$LINK: KEGG C18891 +CH$LINK: PUBCHEM CID:91749 +CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82847 +CH$LINK: COMPTOX DTXSID1042364 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.716 min +MS$FOCUSED_ION: BASE_PEAK 222.032 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0316 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6350100 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-2f9f9915fb4b608ed2a0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 204.0209 C11H7ClNO+ 1 204.0211 -0.86 + 222.0314 C11H9ClNO2+ 1 222.0316 -0.84 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 204.0209 1744055.2 999 + 222.0314 134030.2 76 +// diff --git a/UFZ/MSBNK-UFZ-WANA239213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA239213D9F1PH.txt new file mode 100644 index 00000000000..e7b033be338 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA239213D9F1PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA239213D9F1PH +RECORD_TITLE: Quinmerac; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinmerac +CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H8ClNO2 +CH$EXACT_MASS: 221.024356176 +CH$SMILES: CC1=CC2=C(N=C1)C(C(O)=O)=C(Cl)C=C2 +CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) +CH$LINK: CAS 90717-03-6 +CH$LINK: CHEBI 84199 +CH$LINK: KEGG C18891 +CH$LINK: PUBCHEM CID:91749 +CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82847 +CH$LINK: COMPTOX DTXSID1042364 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.716 min +MS$FOCUSED_ION: BASE_PEAK 222.032 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0316 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6350100 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-42dd403de0227718a216 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.0571 C10H7N+ 1 141.0573 -1.41 + 149.0152 C9H6Cl+ 1 149.0153 -0.62 + 176.0261 C10H7ClN+ 1 176.0262 -0.57 + 194.0366 C10H9ClNO+ 1 194.0367 -0.38 + 204.0208 C11H7ClNO+ 1 204.0211 -1.08 + 222.0314 C11H9ClNO2+ 1 222.0316 -0.98 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 141.0571 3830.3 1 + 149.0152 4035.2 1 + 176.0261 30858.3 14 + 194.0366 8489.3 3 + 204.0208 2169256.5 999 + 222.0314 100318.7 46 +// diff --git a/UFZ/MSBNK-UFZ-WANA2392155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2392155BE0PH.txt new file mode 100644 index 00000000000..4bc5a9acf93 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2392155BE0PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA2392155BE0PH +RECORD_TITLE: Quinmerac; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinmerac +CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H8ClNO2 +CH$EXACT_MASS: 221.024356176 +CH$SMILES: CC1=CC2=C(N=C1)C(C(O)=O)=C(Cl)C=C2 +CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) +CH$LINK: CAS 90717-03-6 +CH$LINK: CHEBI 84199 +CH$LINK: KEGG C18891 +CH$LINK: PUBCHEM CID:91749 +CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82847 +CH$LINK: COMPTOX DTXSID1042364 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.716 min +MS$FOCUSED_ION: BASE_PEAK 222.032 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0316 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6350100 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0190000000-88238f7638fd102b241f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 140.0494 C10H6N+ 1 140.0495 -0.43 + 141.0572 C10H7N+ 1 141.0573 -0.65 + 149.0152 C9H6Cl+ 1 149.0153 -0.21 + 176.0261 C10H7ClN+ 1 176.0262 -0.31 + 194.0367 C10H9ClNO+ 1 194.0367 0.01 + 204.0209 C11H7ClNO+ 1 204.0211 -0.86 + 222.0314 C11H9ClNO2+ 1 222.0316 -0.84 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 140.0494 31553.6 13 + 141.0572 63260.2 26 + 149.0152 40978.3 16 + 176.0261 228229.9 94 + 194.0367 57691.6 23 + 204.0209 2408116.2 999 + 222.0314 106773.1 44 +// diff --git a/UFZ/MSBNK-UFZ-WANA2392213166PH.txt b/UFZ/MSBNK-UFZ-WANA2392213166PH.txt new file mode 100644 index 00000000000..e3be4f12948 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2392213166PH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA2392213166PH +RECORD_TITLE: Quinmerac; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinmerac +CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H8ClNO2 +CH$EXACT_MASS: 221.024356176 +CH$SMILES: CC1=CC2=C(N=C1)C(C(O)=O)=C(Cl)C=C2 +CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) +CH$LINK: CAS 90717-03-6 +CH$LINK: CHEBI 84199 +CH$LINK: KEGG C18891 +CH$LINK: PUBCHEM CID:91749 +CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82847 +CH$LINK: COMPTOX DTXSID1042364 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.811 min +MS$FOCUSED_ION: BASE_PEAK 222.0321 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0316 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6965257.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0690000000-4ff038c34580a791bd26 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 140.0494 C10H6N+ 1 140.0495 -0.29 + 141.0572 C10H7N+ 1 141.0573 -0.62 + 149.0152 C9H6Cl+ 1 149.0153 -0.5 + 158.0602 C10H8NO+ 1 158.06 1.04 + 176.0261 C10H7ClN+ 1 176.0262 -0.26 + 194.0367 C10H9ClNO+ 1 194.0367 -0.05 + 204.0209 C11H7ClNO+ 1 204.0211 -0.8 + 222.0315 C11H9ClNO2+ 1 222.0316 -0.71 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 140.0494 126414.6 80 + 141.0572 249276.8 159 + 149.0152 165523.6 105 + 158.0602 1987.3 1 + 176.0261 456871.3 291 + 194.0367 100426.2 64 + 204.0209 1563121.2 999 + 222.0315 65740.5 42 +// diff --git a/UFZ/MSBNK-UFZ-WANA2392237762PH.txt b/UFZ/MSBNK-UFZ-WANA2392237762PH.txt new file mode 100644 index 00000000000..2756fea29bb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2392237762PH.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-UFZ-WANA2392237762PH +RECORD_TITLE: Quinmerac; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinmerac +CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H8ClNO2 +CH$EXACT_MASS: 221.024356176 +CH$SMILES: CC1=CC2=C(N=C1)C(C(O)=O)=C(Cl)C=C2 +CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) +CH$LINK: CAS 90717-03-6 +CH$LINK: CHEBI 84199 +CH$LINK: KEGG C18891 +CH$LINK: PUBCHEM CID:91749 +CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82847 +CH$LINK: COMPTOX DTXSID1042364 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.811 min +MS$FOCUSED_ION: BASE_PEAK 222.0321 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0316 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6965257.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f96-0940000000-d4c3df95d1f1428118ab +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 114.0465 C9H6+ 1 114.0464 1.26 + 140.0494 C10H6N+ 1 140.0495 -0.29 + 141.0572 C10H7N+ 1 141.0573 -0.95 + 149.0151 C9H6Cl+ 1 149.0153 -0.8 + 158.0597 C10H8NO+ 1 158.06 -2.34 + 174.01 C10H5ClN+ 1 174.0105 -2.89 + 175.0179 C10H6ClN+ 1 175.0183 -2.27 + 176.0261 C10H7ClN+ 1 176.0262 -0.43 + 194.0366 C10H9ClNO+ 1 194.0367 -0.44 + 204.0209 C11H7ClNO+ 1 204.0211 -1.03 + 222.0314 C11H9ClNO2+ 1 222.0316 -0.85 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 114.0465 2985.3 3 + 140.0494 247030.9 300 + 141.0572 522268.7 635 + 149.0151 341631.9 415 + 158.0597 3717.8 4 + 174.01 1187 1 + 175.0179 3174.5 3 + 176.0261 485257.8 590 + 194.0366 98495.5 119 + 204.0209 820551.5 999 + 222.0314 32794.8 39 +// diff --git a/UFZ/MSBNK-UFZ-WANA239225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA239225AF82PH.txt new file mode 100644 index 00000000000..5240abfdee0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA239225AF82PH.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-UFZ-WANA239225AF82PH +RECORD_TITLE: Quinmerac; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinmerac +CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H8ClNO2 +CH$EXACT_MASS: 221.024356176 +CH$SMILES: CC1=CC2=C(N=C1)C(C(O)=O)=C(Cl)C=C2 +CH$IUPAC: InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15) +CH$LINK: CAS 90717-03-6 +CH$LINK: CHEBI 84199 +CH$LINK: KEGG C18891 +CH$LINK: PUBCHEM CID:91749 +CH$LINK: INCHIKEY ALZOLUNSQWINIR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82847 +CH$LINK: COMPTOX DTXSID1042364 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.811 min +MS$FOCUSED_ION: BASE_PEAK 222.0321 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0316 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6965257.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0910000000-9083369f0e2c48fed820 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 114.0466 C9H6+ 1 114.0464 1.33 + 140.0497 C10H6N+ 1 140.0495 1.34 + 141.0574 C10H7N+ 1 141.0573 0.46 + 149.0153 C9H6Cl+ 1 149.0153 0.53 + 150.0106 C8H5ClN+ 2 150.0105 0.74 + 158.0604 C10H8NO+ 1 158.06 2.29 + 174.0109 C10H5ClN+ 1 174.0105 2.19 + 175.0185 C10H6ClN+ 1 175.0183 0.87 + 176.0263 C10H7ClN+ 1 176.0262 0.87 + 194.0369 C10H9ClNO+ 1 194.0367 0.9 + 204.0211 C11H7ClNO+ 1 204.0211 0.32 + 222.0317 C11H9ClNO2+ 1 222.0316 0.25 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 114.0466 16485.8 22 + 140.0497 343103.3 478 + 141.0574 716386.4 999 + 149.0153 470457.3 656 + 150.0106 8678.4 12 + 158.0604 3224 4 + 174.0109 3007.8 4 + 175.0185 6423.2 8 + 176.0263 339897.3 473 + 194.0369 53528.7 74 + 204.0211 331790.2 462 + 222.0317 12127.4 16 +// diff --git a/UFZ/MSBNK-UFZ-WANA239901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA239901AD6CPH.txt new file mode 100644 index 00000000000..7db04ff349d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA239901AD6CPH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA239901AD6CPH +RECORD_TITLE: Orlistat; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Orlistat +CH$NAME: [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H53NO5 +CH$EXACT_MASS: 495.392373796 +CH$SMILES: CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O +CH$IUPAC: InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1 +CH$LINK: CAS 96829-58-2 +CH$LINK: CHEBI 94686 +CH$LINK: PUBCHEM CID:3034010 +CH$LINK: INCHIKEY AHLBNYSZXLDEJQ-FWEHEUNISA-N +CH$LINK: CHEMSPIDER 2298564 +CH$LINK: COMPTOX DTXSID8023395 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-510 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.563 min +MS$FOCUSED_ION: BASE_PEAK 496.4012 +MS$FOCUSED_ION: PRECURSOR_M/Z 496.3997 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11925274 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0900000000-5670a8405615eecaa058 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 158.1909 C10H24N+ 1 158.1903 3.86 + 158.2092 C4H30O5+ 1 158.2088 2.5 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 158.1909 1600 999 + 158.2092 1123.6 701 +// diff --git a/UFZ/MSBNK-UFZ-WANA239903B085PH.txt b/UFZ/MSBNK-UFZ-WANA239903B085PH.txt new file mode 100644 index 00000000000..aa2a60019af --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA239903B085PH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA239903B085PH +RECORD_TITLE: Orlistat; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Orlistat +CH$NAME: [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H53NO5 +CH$EXACT_MASS: 495.392373796 +CH$SMILES: CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O +CH$IUPAC: InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1 +CH$LINK: CAS 96829-58-2 +CH$LINK: CHEBI 94686 +CH$LINK: PUBCHEM CID:3034010 +CH$LINK: INCHIKEY AHLBNYSZXLDEJQ-FWEHEUNISA-N +CH$LINK: CHEMSPIDER 2298564 +CH$LINK: COMPTOX DTXSID8023395 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-510 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.563 min +MS$FOCUSED_ION: BASE_PEAK 496.4012 +MS$FOCUSED_ION: PRECURSOR_M/Z 496.3997 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11925274 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0209000000-dc9e8f311751947b5736 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 158.1901 C10H24N+ 1 158.1903 -1.44 + 319.3003 C22H39O+ 1 319.2995 2.41 + 337.31 C22H41O2+ 1 337.3101 -0.27 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 158.1901 1111.7 451 + 319.3003 2458.6 999 + 337.31 1162.6 472 +// diff --git a/UFZ/MSBNK-UFZ-WANA239905070APH.txt b/UFZ/MSBNK-UFZ-WANA239905070APH.txt new file mode 100644 index 00000000000..80ef119c1cd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA239905070APH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA239905070APH +RECORD_TITLE: Orlistat; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Orlistat +CH$NAME: [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H53NO5 +CH$EXACT_MASS: 495.392373796 +CH$SMILES: CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O +CH$IUPAC: InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1 +CH$LINK: CAS 96829-58-2 +CH$LINK: CHEBI 94686 +CH$LINK: PUBCHEM CID:3034010 +CH$LINK: INCHIKEY AHLBNYSZXLDEJQ-FWEHEUNISA-N +CH$LINK: CHEMSPIDER 2298564 +CH$LINK: COMPTOX DTXSID8023395 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-510 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.563 min +MS$FOCUSED_ION: BASE_PEAK 496.4012 +MS$FOCUSED_ION: PRECURSOR_M/Z 496.3997 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11925274 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0009000000-dbdda3c32637ebb3d2f4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 319.3006 C22H39O+ 1 319.2995 3.27 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 319.3006 1432.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA239911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA239911C9CFPH.txt new file mode 100644 index 00000000000..64ff6181730 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA239911C9CFPH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA239911C9CFPH +RECORD_TITLE: Orlistat; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Orlistat +CH$NAME: [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H53NO5 +CH$EXACT_MASS: 495.392373796 +CH$SMILES: CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O +CH$IUPAC: InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1 +CH$LINK: CAS 96829-58-2 +CH$LINK: CHEBI 94686 +CH$LINK: PUBCHEM CID:3034010 +CH$LINK: INCHIKEY AHLBNYSZXLDEJQ-FWEHEUNISA-N +CH$LINK: CHEMSPIDER 2298564 +CH$LINK: COMPTOX DTXSID8023395 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-510 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.514 min +MS$FOCUSED_ION: BASE_PEAK 496.4006 +MS$FOCUSED_ION: PRECURSOR_M/Z 496.3997 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3508171 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-696d1c7d341f7ddfd354 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 130.4048 C4H52NO+ 1 130.4043 3.45 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 130.4048 1481.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA239913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA239913D9F1PH.txt new file mode 100644 index 00000000000..d5bdc767f62 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA239913D9F1PH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA239913D9F1PH +RECORD_TITLE: Orlistat; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Orlistat +CH$NAME: [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C29H53NO5 +CH$EXACT_MASS: 495.392373796 +CH$SMILES: CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O +CH$IUPAC: InChI=1S/C29H53NO5/c1-5-7-9-11-12-13-14-15-16-18-24(34-29(33)26(30-22-31)20-23(3)4)21-27-25(28(32)35-27)19-17-10-8-6-2/h22-27H,5-21H2,1-4H3,(H,30,31)/t24-,25-,26-,27-/m0/s1 +CH$LINK: CAS 96829-58-2 +CH$LINK: CHEBI 94686 +CH$LINK: PUBCHEM CID:3034010 +CH$LINK: INCHIKEY AHLBNYSZXLDEJQ-FWEHEUNISA-N +CH$LINK: CHEMSPIDER 2298564 +CH$LINK: COMPTOX DTXSID8023395 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-510 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 15.514 min +MS$FOCUSED_ION: BASE_PEAK 496.4006 +MS$FOCUSED_ION: PRECURSOR_M/Z 496.3997 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3508171 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-ccba8c282bd0e86f763b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 130.4046 C4H52NO+ 1 130.4043 1.69 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 130.4046 1277.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA240001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA240001AD6CPH.txt new file mode 100644 index 00000000000..df5cb87353d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA240001AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA240001AD6CPH +RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Sulfadimethoxine +CH$NAME: 4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14N4O4S +CH$EXACT_MASS: 310.073575928 +CH$SMILES: COC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(OC)=N1 +CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +CH$LINK: CAS 122-11-2 +CH$LINK: CHEBI 32161 +CH$LINK: KEGG D01142 +CH$LINK: PUBCHEM CID:5323 +CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5132 +CH$LINK: COMPTOX DTXSID1023607 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.042 min +MS$FOCUSED_ION: BASE_PEAK 357.128 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.0809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2486449.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0009000000-011ece5a513647777de0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0448 C3H5N2+ 1 69.0447 0.78 + 311.0816 C12H15N4O4S+ 1 311.0809 2.28 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 69.0448 13403.3 52 + 311.0816 256138.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA240003B085PH.txt b/UFZ/MSBNK-UFZ-WANA240003B085PH.txt new file mode 100644 index 00000000000..1e64493247c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA240003B085PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA240003B085PH +RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Sulfadimethoxine +CH$NAME: 4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14N4O4S +CH$EXACT_MASS: 310.073575928 +CH$SMILES: COC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(OC)=N1 +CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +CH$LINK: CAS 122-11-2 +CH$LINK: CHEBI 32161 +CH$LINK: KEGG D01142 +CH$LINK: PUBCHEM CID:5323 +CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5132 +CH$LINK: COMPTOX DTXSID1023607 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.042 min +MS$FOCUSED_ION: BASE_PEAK 357.128 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.0809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2486449.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-2009000000-36545831cd3988c76010 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0448 C3H5N2+ 1 69.0447 1.44 + 156.0119 C6H6NO2S+ 1 156.0114 3.24 + 156.0774 C6H10N3O2+ 2 156.0768 4.07 + 218.0231 C6H8N3O4S+ 2 218.023 0.23 + 245.1023 C12H13N4O2+ 1 245.1033 -4.17 + 311.0817 C12H15N4O4S+ 1 311.0809 2.87 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 69.0448 56547.7 281 + 156.0119 4189 20 + 156.0774 4756 23 + 218.0231 1610.5 8 + 245.1023 1411.1 7 + 311.0817 200376.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA240005070APH.txt b/UFZ/MSBNK-UFZ-WANA240005070APH.txt new file mode 100644 index 00000000000..9b456ef57c7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA240005070APH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA240005070APH +RECORD_TITLE: Sulfadimethoxine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Sulfadimethoxine +CH$NAME: 4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H14N4O4S +CH$EXACT_MASS: 310.073575928 +CH$SMILES: COC1=CC(NS(=O)(=O)C2=CC=C(N)C=C2)=NC(OC)=N1 +CH$IUPAC: InChI=1S/C12H14N4O4S/c1-19-11-7-10(14-12(15-11)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16) +CH$LINK: CAS 122-11-2 +CH$LINK: CHEBI 32161 +CH$LINK: KEGG D01142 +CH$LINK: PUBCHEM CID:5323 +CH$LINK: INCHIKEY ZZORFUFYDOWNEF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5132 +CH$LINK: COMPTOX DTXSID1023607 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.042 min +MS$FOCUSED_ION: BASE_PEAK 357.128 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.0809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2486449.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0900-8918000000-7e0ddd59597bf4a2b08c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0448 C3H5N2+ 1 69.0447 1.33 + 108.0448 H12O4S+ 2 108.0451 -2.77 + 156.012 C6H6NO2S+ 1 156.0114 4.12 + 156.0774 C6H10N3O2+ 2 156.0768 3.97 + 218.0238 C6H8N3O4S+ 1 218.023 3.45 + 245.1042 C12H13N4O2+ 1 245.1033 3.49 + 311.0817 C12H15N4O4S+ 1 311.0809 2.77 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 69.0448 80330.2 953 + 108.0448 5995 71 + 156.012 40384.4 479 + 156.0774 42115.1 499 + 218.0238 6872.4 81 + 245.1042 12607.7 149 + 311.0817 84205.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA240401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA240401AD6CPH.txt new file mode 100644 index 00000000000..3d3d98b597f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA240401AD6CPH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA240401AD6CPH +RECORD_TITLE: Benzocain; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzocain +CH$NAME: Benzocaine +CH$NAME: ethyl 4-aminobenzoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H11NO2 +CH$EXACT_MASS: 165.078978592 +CH$SMILES: CCOC(=O)C1=CC=C(N)C=C1 +CH$IUPAC: InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 +CH$LINK: CAS 94-09-7 +CH$LINK: CHEBI 116735 +CH$LINK: KEGG D00552 +CH$LINK: PUBCHEM CID:2337 +CH$LINK: INCHIKEY BLFLLBZGZJTVJG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13854242 +CH$LINK: COMPTOX DTXSID8021804 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-180 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.552 min +MS$FOCUSED_ION: BASE_PEAK 166.0868 +MS$FOCUSED_ION: PRECURSOR_M/Z 166.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 35977916 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-9fe2e91d45b16ad00b62 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 94.0652 C6H8N+ 1 94.0651 0.63 + 120.0444 C7H6NO+ 1 120.0444 0.05 + 138.055 C7H8NO2+ 1 138.055 0.47 + 166.0863 C9H12NO2+ 1 166.0863 0.3 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 94.0652 157742 12 + 120.0444 301910.4 24 + 138.055 3677835 292 + 166.0863 12543227 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA240403B085PH.txt b/UFZ/MSBNK-UFZ-WANA240403B085PH.txt new file mode 100644 index 00000000000..38fd1fb720f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA240403B085PH.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-UFZ-WANA240403B085PH +RECORD_TITLE: Benzocain; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzocain +CH$NAME: Benzocaine +CH$NAME: ethyl 4-aminobenzoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H11NO2 +CH$EXACT_MASS: 165.078978592 +CH$SMILES: CCOC(=O)C1=CC=C(N)C=C1 +CH$IUPAC: InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 +CH$LINK: CAS 94-09-7 +CH$LINK: CHEBI 116735 +CH$LINK: KEGG D00552 +CH$LINK: PUBCHEM CID:2337 +CH$LINK: INCHIKEY BLFLLBZGZJTVJG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13854242 +CH$LINK: COMPTOX DTXSID8021804 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-180 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.552 min +MS$FOCUSED_ION: BASE_PEAK 166.0868 +MS$FOCUSED_ION: PRECURSOR_M/Z 166.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 35977916 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014r-0900000000-37a97b2844a1b226d22b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 94.0652 C6H8N+ 1 94.0651 1.12 + 120.0446 C7H6NO+ 1 120.0444 1.39 + 122.0965 C8H12N+ 1 122.0964 0.62 + 138.0551 C7H8NO2+ 1 138.055 1.35 + 166.0864 C9H12NO2+ 1 166.0863 1.12 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 94.0652 296264.9 51 + 120.0446 429489.1 74 + 122.0965 33156.8 5 + 138.0551 4826389 840 + 166.0864 5734696.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA240405070APH.txt b/UFZ/MSBNK-UFZ-WANA240405070APH.txt new file mode 100644 index 00000000000..0788d328d26 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA240405070APH.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-UFZ-WANA240405070APH +RECORD_TITLE: Benzocain; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzocain +CH$NAME: Benzocaine +CH$NAME: ethyl 4-aminobenzoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H11NO2 +CH$EXACT_MASS: 165.078978592 +CH$SMILES: CCOC(=O)C1=CC=C(N)C=C1 +CH$IUPAC: InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 +CH$LINK: CAS 94-09-7 +CH$LINK: CHEBI 116735 +CH$LINK: KEGG D00552 +CH$LINK: PUBCHEM CID:2337 +CH$LINK: INCHIKEY BLFLLBZGZJTVJG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13854242 +CH$LINK: COMPTOX DTXSID8021804 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-180 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.552 min +MS$FOCUSED_ION: BASE_PEAK 166.0868 +MS$FOCUSED_ION: PRECURSOR_M/Z 166.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 35977916 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-d7d212f4dcf6d560e24b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 94.0652 C6H8N+ 1 94.0651 1.28 + 120.0446 C7H6NO+ 1 120.0444 1.45 + 122.0966 C8H12N+ 1 122.0964 1.37 + 138.0552 C7H8NO2+ 1 138.055 1.46 + 166.0865 C9H12NO2+ 1 166.0863 1.4 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 94.0652 788645.5 119 + 120.0446 881859.4 133 + 122.0966 33527.1 5 + 138.0552 6614503 999 + 166.0865 2644561.8 399 +// diff --git a/UFZ/MSBNK-UFZ-WANA240411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA240411C9CFPH.txt new file mode 100644 index 00000000000..2d44dbf02d1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA240411C9CFPH.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UFZ-WANA240411C9CFPH +RECORD_TITLE: Benzocain; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzocain +CH$NAME: Benzocaine +CH$NAME: ethyl 4-aminobenzoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H11NO2 +CH$EXACT_MASS: 165.078978592 +CH$SMILES: CCOC(=O)C1=CC=C(N)C=C1 +CH$IUPAC: InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 +CH$LINK: CAS 94-09-7 +CH$LINK: CHEBI 116735 +CH$LINK: KEGG D00552 +CH$LINK: PUBCHEM CID:2337 +CH$LINK: INCHIKEY BLFLLBZGZJTVJG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13854242 +CH$LINK: COMPTOX DTXSID8021804 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-180 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.562 min +MS$FOCUSED_ION: BASE_PEAK 166.0867 +MS$FOCUSED_ION: PRECURSOR_M/Z 166.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25015282 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-1900000000-37ade343bd87f33b7b1d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0387 C6H5+ 1 77.0386 1.4 + 93.0575 C6H7N+ 1 93.0573 2.01 + 94.0651 C6H8N+ 1 94.0651 0.19 + 120.0444 C7H6NO+ 1 120.0444 0.08 + 122.0965 C8H12N+ 1 122.0964 0.32 + 138.055 C7H8NO2+ 1 138.055 0.15 + 166.0863 C9H12NO2+ 1 166.0863 0.08 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 77.0387 7042.9 1 + 93.0575 10146.5 1 + 94.0651 1645158.8 293 + 120.0444 1537805.8 274 + 122.0965 16933 3 + 138.055 5596872 999 + 166.0863 847442.6 151 +// diff --git a/UFZ/MSBNK-UFZ-WANA240413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA240413D9F1PH.txt new file mode 100644 index 00000000000..89ba84816c1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA240413D9F1PH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA240413D9F1PH +RECORD_TITLE: Benzocain; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzocain +CH$NAME: Benzocaine +CH$NAME: ethyl 4-aminobenzoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H11NO2 +CH$EXACT_MASS: 165.078978592 +CH$SMILES: CCOC(=O)C1=CC=C(N)C=C1 +CH$IUPAC: InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 +CH$LINK: CAS 94-09-7 +CH$LINK: CHEBI 116735 +CH$LINK: KEGG D00552 +CH$LINK: PUBCHEM CID:2337 +CH$LINK: INCHIKEY BLFLLBZGZJTVJG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13854242 +CH$LINK: COMPTOX DTXSID8021804 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-180 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.562 min +MS$FOCUSED_ION: BASE_PEAK 166.0867 +MS$FOCUSED_ION: PRECURSOR_M/Z 166.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25015282 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-007c-3900000000-192933f30b370b6a6993 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 1 77.0386 -0.48 + 92.0497 C6H6N+ 1 92.0495 2.21 + 93.0575 C6H7N+ 1 93.0573 2.5 + 94.0652 C6H8N+ 1 94.0651 0.44 + 120.0444 C7H6NO+ 1 120.0444 0.28 + 122.0964 C8H12N+ 1 122.0964 -0.31 + 138.055 C7H8NO2+ 1 138.055 0.26 + 166.0863 C9H12NO2+ 1 166.0863 0.35 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 77.0385 30911.9 9 + 92.0497 13902.3 4 + 93.0575 22927 6 + 94.0652 2217571.5 667 + 120.0444 2091212.8 629 + 122.0964 8425.8 2 + 138.055 3319740.8 999 + 166.0863 239803.4 72 +// diff --git a/UFZ/MSBNK-UFZ-WANA2404155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2404155BE0PH.txt new file mode 100644 index 00000000000..c534e7a0892 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2404155BE0PH.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UFZ-WANA2404155BE0PH +RECORD_TITLE: Benzocain; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzocain +CH$NAME: Benzocaine +CH$NAME: ethyl 4-aminobenzoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H11NO2 +CH$EXACT_MASS: 165.078978592 +CH$SMILES: CCOC(=O)C1=CC=C(N)C=C1 +CH$IUPAC: InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 +CH$LINK: CAS 94-09-7 +CH$LINK: CHEBI 116735 +CH$LINK: KEGG D00552 +CH$LINK: PUBCHEM CID:2337 +CH$LINK: INCHIKEY BLFLLBZGZJTVJG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13854242 +CH$LINK: COMPTOX DTXSID8021804 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-180 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.562 min +MS$FOCUSED_ION: BASE_PEAK 166.0867 +MS$FOCUSED_ION: PRECURSOR_M/Z 166.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25015282 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0076-5900000000-170794eddd8a7a5e8cf1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 1 77.0386 -0.18 + 92.0496 C6H6N+ 1 92.0495 1.13 + 93.0574 C6H7N+ 1 93.0573 1.36 + 94.0652 C6H8N+ 1 94.0651 0.35 + 120.0444 C7H6NO+ 1 120.0444 0.21 + 138.055 C7H8NO2+ 1 138.055 0.26 + 166.0863 C9H12NO2+ 1 166.0863 0.35 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 77.0386 107073.3 46 + 92.0496 46163.7 19 + 93.0574 44973.4 19 + 94.0652 2319697 999 + 120.0444 2300203.5 990 + 138.055 1676922.5 722 + 166.0863 61774.8 26 +// diff --git a/UFZ/MSBNK-UFZ-WANA2404213166PH.txt b/UFZ/MSBNK-UFZ-WANA2404213166PH.txt new file mode 100644 index 00000000000..220b12c914a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2404213166PH.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-UFZ-WANA2404213166PH +RECORD_TITLE: Benzocain; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzocain +CH$NAME: Benzocaine +CH$NAME: ethyl 4-aminobenzoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H11NO2 +CH$EXACT_MASS: 165.078978592 +CH$SMILES: CCOC(=O)C1=CC=C(N)C=C1 +CH$IUPAC: InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 +CH$LINK: CAS 94-09-7 +CH$LINK: CHEBI 116735 +CH$LINK: KEGG D00552 +CH$LINK: PUBCHEM CID:2337 +CH$LINK: INCHIKEY BLFLLBZGZJTVJG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13854242 +CH$LINK: COMPTOX DTXSID8021804 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-180 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.564 min +MS$FOCUSED_ION: BASE_PEAK 166.0867 +MS$FOCUSED_ION: PRECURSOR_M/Z 166.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 35027256 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dl-7900000000-36f087d6ced73dd6c0c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.09 + 67.0541 C5H7+ 1 67.0542 -2.02 + 77.0385 C6H5+ 1 77.0386 -0.41 + 92.0496 C6H6N+ 1 92.0495 0.95 + 93.0574 C6H7N+ 1 93.0573 1.26 + 94.0651 C6H8N+ 1 94.0651 0.18 + 95.0491 C6H7O+ 1 95.0491 -0.49 + 110.0601 C6H8NO+ 1 110.06 0.36 + 120.0444 C7H6NO+ 1 120.0444 0.08 + 121.0281 C7H5O2+ 1 121.0284 -2.2 + 137.0471 C7H7NO2+ 1 137.0471 -0.47 + 138.055 C7H8NO2+ 1 138.055 0.3 + 166.0862 C9H12NO2+ 1 166.0863 -0.22 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 65.0384 59460.4 10 + 67.0541 18378 3 + 77.0385 595433.7 105 + 92.0496 371036.3 65 + 93.0574 208543.7 36 + 94.0651 5052959 892 + 95.0491 105445.7 18 + 110.0601 30135.7 5 + 120.0444 5655680.5 999 + 121.0281 9995.4 1 + 137.0471 8743.5 1 + 138.055 2087851.2 368 + 166.0862 36811.5 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA2404237762PH.txt b/UFZ/MSBNK-UFZ-WANA2404237762PH.txt new file mode 100644 index 00000000000..715cbb28030 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2404237762PH.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-UFZ-WANA2404237762PH +RECORD_TITLE: Benzocain; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzocain +CH$NAME: Benzocaine +CH$NAME: ethyl 4-aminobenzoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H11NO2 +CH$EXACT_MASS: 165.078978592 +CH$SMILES: CCOC(=O)C1=CC=C(N)C=C1 +CH$IUPAC: InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 +CH$LINK: CAS 94-09-7 +CH$LINK: CHEBI 116735 +CH$LINK: KEGG D00552 +CH$LINK: PUBCHEM CID:2337 +CH$LINK: INCHIKEY BLFLLBZGZJTVJG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13854242 +CH$LINK: COMPTOX DTXSID8021804 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-180 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.564 min +MS$FOCUSED_ION: BASE_PEAK 166.0867 +MS$FOCUSED_ION: PRECURSOR_M/Z 166.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 35027256 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dl-9800000000-4108a77e4b00275db65a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.21 + 67.0541 C5H7+ 1 67.0542 -2.59 + 77.0385 C6H5+ 1 77.0386 -0.51 + 92.0496 C6H6N+ 1 92.0495 0.87 + 93.0574 C6H7N+ 1 93.0573 0.93 + 94.0651 C6H8N+ 1 94.0651 0.18 + 95.0491 C6H7O+ 1 95.0491 -0.49 + 110.0601 C6H8NO+ 1 110.06 0.36 + 120.0444 C7H6NO+ 1 120.0444 0.08 + 121.0286 C7H5O2+ 1 121.0284 1.46 + 137.0477 C7H7NO2+ 1 137.0471 4.43 + 138.055 C7H8NO2+ 1 138.055 0.3 + 166.0862 C9H12NO2+ 1 166.0863 -0.5 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 65.0384 155784.6 28 + 67.0541 31208.6 5 + 77.0385 1028779.1 188 + 92.0496 933100.4 171 + 93.0574 345596.5 63 + 94.0651 4466950 820 + 95.0491 206444.8 37 + 110.0601 81991.8 15 + 120.0444 5440820 999 + 121.0286 10004.6 1 + 137.0477 6819.3 1 + 138.055 1001927.7 183 + 166.0862 10101.5 1 +// diff --git a/UFZ/MSBNK-UFZ-WANA240425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA240425AF82PH.txt new file mode 100644 index 00000000000..95b1202a61d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA240425AF82PH.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-UFZ-WANA240425AF82PH +RECORD_TITLE: Benzocain; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzocain +CH$NAME: Benzocaine +CH$NAME: ethyl 4-aminobenzoate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H11NO2 +CH$EXACT_MASS: 165.078978592 +CH$SMILES: CCOC(=O)C1=CC=C(N)C=C1 +CH$IUPAC: InChI=1S/C9H11NO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2,10H2,1H3 +CH$LINK: CAS 94-09-7 +CH$LINK: CHEBI 116735 +CH$LINK: KEGG D00552 +CH$LINK: PUBCHEM CID:2337 +CH$LINK: INCHIKEY BLFLLBZGZJTVJG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13854242 +CH$LINK: COMPTOX DTXSID8021804 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-180 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.564 min +MS$FOCUSED_ION: BASE_PEAK 166.0867 +MS$FOCUSED_ION: PRECURSOR_M/Z 166.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 35027256 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-006x-9600000000-4a9a5a4730d7c514a377 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0384 C5H5+ 1 65.0386 -2.32 + 67.0541 C5H7+ 1 67.0542 -1.9 + 77.0385 C6H5+ 1 77.0386 -0.61 + 92.0495 C6H6N+ 1 92.0495 0.7 + 93.0573 C6H7N+ 1 93.0573 0.44 + 94.0651 C6H8N+ 1 94.0651 -0.14 + 95.0491 C6H7O+ 1 95.0491 -0.81 + 110.0601 C6H8NO+ 1 110.06 0.16 + 120.0444 C7H6NO+ 1 120.0444 -0.11 + 121.0284 C7H5O2+ 1 121.0284 -0.18 + 137.0471 C7H7NO2+ 1 137.0471 -0.25 + 138.055 C7H8NO2+ 1 138.055 0.08 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 65.0384 261746.2 85 + 67.0541 29745.4 9 + 77.0385 1024529.9 335 + 92.0495 1111172.9 364 + 93.0573 314241.6 102 + 94.0651 2192995.5 718 + 95.0491 198083.7 64 + 110.0601 108613.2 35 + 120.0444 3049551.5 999 + 121.0284 12474 4 + 137.0471 6504 2 + 138.055 325956.1 106 +// diff --git a/UFZ/MSBNK-UFZ-WANA240511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA240511C9CFPH.txt new file mode 100644 index 00000000000..9089026e8bb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA240511C9CFPH.txt @@ -0,0 +1,99 @@ +ACCESSION: MSBNK-UFZ-WANA240511C9CFPH +RECORD_TITLE: Metoprolol acid; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metoprolol acid +CH$NAME: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H21NO4 +CH$EXACT_MASS: 267.147058152 +CH$SMILES: CC(C)NCC(O)COC1=CC=C(CC(O)=O)C=C1 +CH$IUPAC: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) +CH$LINK: CAS 56392-14-4 +CH$LINK: CHEBI 83478 +CH$LINK: PUBCHEM CID:62936 +CH$LINK: INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56653 +CH$LINK: COMPTOX DTXSID70881080 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.032 min +MS$FOCUSED_ION: BASE_PEAK 235.1817 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16525449 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-3690000000-96997427bcb67d3469a9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.44 + 58.0649 C3H8N+ 1 58.0651 -3.04 + 60.0806 C3H10N+ 1 60.0808 -2.11 + 72.0807 C4H10N+ 1 72.0808 -0.63 + 74.06 C3H8NO+ 1 74.06 -0.42 + 86.0965 C5H12N+ 1 86.0964 1.34 + 91.0543 C7H7+ 1 91.0542 1.21 + 98.0965 C6H12N+ 1 98.0964 0.91 + 100.1122 C6H14N+ 1 100.1121 1.4 + 107.0493 C7H7O+ 1 107.0491 1.79 + 116.1071 C6H14NO+ 1 116.107 0.76 + 119.0492 C8H7O+ 1 119.0491 0.32 + 133.065 C9H9O+ 1 133.0648 1.35 + 137.0599 C8H9O2+ 1 137.0597 1.7 + 145.0649 C10H9O+ 1 145.0648 1.08 + 162.0915 C10H12NO+ 1 162.0913 1.17 + 163.0754 C10H11O2+ 1 163.0754 0.44 + 165.0548 C9H9O3+ 1 165.0546 0.95 + 179.0705 C10H11O3+ 1 179.0703 1.1 + 191.0705 C11H11O3+ 1 191.0703 1.06 + 204.1383 C13H18NO+ 1 204.1383 0.17 + 207.1017 C12H15O3+ 1 207.1016 0.71 + 208.0971 C11H14NO3+ 1 208.0968 1.18 + 226.1076 C11H16NO4+ 1 226.1074 1.08 + 233.1177 C14H17O3+ 1 233.1172 2.09 + 250.144 C14H20NO3+ 1 250.1438 1.05 + 268.1546 C14H22NO4+ 1 268.1543 1.08 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 56.0493 202625.3 93 + 58.0649 22035.4 10 + 60.0806 5119.8 2 + 72.0807 382909.3 176 + 74.06 219884.8 101 + 86.0965 8313.3 3 + 91.0543 7296.4 3 + 98.0965 376379.2 173 + 100.1122 2989.3 1 + 107.0493 4468 2 + 116.1071 404255.5 185 + 119.0492 8588.7 3 + 133.065 8525.7 3 + 137.0599 11861.4 5 + 145.0649 392646.1 180 + 162.0915 18146.6 8 + 163.0754 21170.3 9 + 165.0548 176306.9 81 + 179.0705 19598.4 9 + 191.0705 1008190.8 463 + 204.1383 3065 1 + 207.1017 3664.7 1 + 208.0971 22858.6 10 + 226.1076 493103.6 226 + 233.1177 9263.4 4 + 250.144 101141.3 46 + 268.1546 2172729.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA240513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA240513D9F1PH.txt new file mode 100644 index 00000000000..4bcfaddae06 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA240513D9F1PH.txt @@ -0,0 +1,115 @@ +ACCESSION: MSBNK-UFZ-WANA240513D9F1PH +RECORD_TITLE: Metoprolol acid; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metoprolol acid +CH$NAME: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H21NO4 +CH$EXACT_MASS: 267.147058152 +CH$SMILES: CC(C)NCC(O)COC1=CC=C(CC(O)=O)C=C1 +CH$IUPAC: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) +CH$LINK: CAS 56392-14-4 +CH$LINK: CHEBI 83478 +CH$LINK: PUBCHEM CID:62936 +CH$LINK: INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56653 +CH$LINK: COMPTOX DTXSID70881080 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.032 min +MS$FOCUSED_ION: BASE_PEAK 235.1817 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16525449 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00r5-5920000000-b5409e524aed73ce4e70 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.51 + 58.0649 C3H8N+ 1 58.0651 -3.04 + 60.0806 C3H10N+ 1 60.0808 -2.17 + 72.0807 C4H10N+ 1 72.0808 -0.53 + 74.06 C3H8NO+ 1 74.06 -0.42 + 79.0542 C6H7+ 1 79.0542 -0.51 + 81.0697 C6H9+ 1 81.0699 -1.68 + 84.0808 C5H10N+ 1 84.0808 0.54 + 86.0965 C5H12N+ 1 86.0964 0.37 + 91.0543 C7H7+ 1 91.0542 1.21 + 93.0699 C7H9+ 1 93.0699 -0.23 + 95.0493 C6H7O+ 1 95.0491 2 + 98.0965 C6H12N+ 1 98.0964 0.83 + 100.112 C6H14N+ 1 100.1121 -0.81 + 107.0493 C7H7O+ 1 107.0491 1.36 + 109.0649 C7H9O+ 1 109.0648 1.19 + 116.1071 C6H14NO+ 1 116.107 0.76 + 117.07 C9H9+ 1 117.0699 1.23 + 119.0492 C8H7O+ 1 119.0491 0.9 + 123.0441 C7H7O2+ 1 123.0441 0.43 + 133.0649 C9H9O+ 1 133.0648 0.78 + 137.0598 C8H9O2+ 1 137.0597 1.03 + 145.0649 C10H9O+ 1 145.0648 1.08 + 147.0439 C9H7O2+ 1 147.0441 -1.26 + 162.0915 C10H12NO+ 1 162.0913 0.98 + 163.0755 C10H11O2+ 1 163.0754 0.82 + 165.0548 C9H9O3+ 1 165.0546 1.04 + 179.0704 C10H11O3+ 1 179.0703 0.67 + 191.0705 C11H11O3+ 1 191.0703 1.38 + 204.1392 C13H18NO+ 1 204.1383 4.58 + 208.0967 C11H14NO3+ 1 208.0968 -0.73 + 209.0817 C11H13O4+ 1 209.0808 3.98 + 226.1076 C11H16NO4+ 1 226.1074 1.02 + 250.1443 C14H20NO3+ 1 250.1438 2.09 + 268.1547 C14H22NO4+ 1 268.1543 1.19 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 56.0493 329359.7 420 + 58.0649 35413.9 45 + 60.0806 7976.9 10 + 72.0807 437175.1 557 + 74.06 292942.8 373 + 79.0542 3538.6 4 + 81.0697 3186.6 4 + 84.0808 11868.1 15 + 86.0965 5832.5 7 + 91.0543 31944.7 40 + 93.0699 4096.4 5 + 95.0493 9143.4 11 + 98.0965 354109.3 451 + 100.112 9779.9 12 + 107.0493 14116.3 18 + 109.0649 16686.5 21 + 116.1071 291425.2 371 + 117.07 10072.6 12 + 119.0492 42209.6 53 + 123.0441 8179.4 10 + 133.0649 16004.3 20 + 137.0598 45970.3 58 + 145.0649 782702.7 999 + 147.0439 4635.3 5 + 162.0915 22903.9 29 + 163.0755 40539.2 51 + 165.0548 308960.4 394 + 179.0704 28217 36 + 191.0705 706856.2 902 + 204.1392 2777 3 + 208.0967 8665.8 11 + 209.0817 3031.8 3 + 226.1076 183496.9 234 + 250.1443 25030.7 31 + 268.1547 356006.5 454 +// diff --git a/UFZ/MSBNK-UFZ-WANA2405155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2405155BE0PH.txt new file mode 100644 index 00000000000..b69fd494410 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2405155BE0PH.txt @@ -0,0 +1,111 @@ +ACCESSION: MSBNK-UFZ-WANA2405155BE0PH +RECORD_TITLE: Metoprolol acid; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metoprolol acid +CH$NAME: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H21NO4 +CH$EXACT_MASS: 267.147058152 +CH$SMILES: CC(C)NCC(O)COC1=CC=C(CC(O)=O)C=C1 +CH$IUPAC: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) +CH$LINK: CAS 56392-14-4 +CH$LINK: CHEBI 83478 +CH$LINK: PUBCHEM CID:62936 +CH$LINK: INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56653 +CH$LINK: COMPTOX DTXSID70881080 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.032 min +MS$FOCUSED_ION: BASE_PEAK 235.1817 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16525449 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-006t-6900000000-c4d6b6c8ece3ed449b7e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.51 + 58.065 C3H8N+ 1 58.0651 -2.97 + 60.0806 C3H10N+ 1 60.0808 -3.31 + 72.0807 C4H10N+ 1 72.0808 -0.53 + 74.06 C3H8NO+ 1 74.06 -0.42 + 79.0542 C6H7+ 1 79.0542 -0.22 + 81.0699 C6H9+ 1 81.0699 0.67 + 84.0809 C5H10N+ 1 84.0808 1.72 + 86.0961 C5H12N+ 1 86.0964 -3.53 + 91.0543 C7H7+ 1 91.0542 0.79 + 93.07 C7H9+ 1 93.0699 1.24 + 95.0493 C6H7O+ 1 95.0491 1.28 + 98.0965 C6H12N+ 1 98.0964 0.91 + 100.1122 C6H14N+ 1 100.1121 1.4 + 107.0492 C7H7O+ 1 107.0491 0.51 + 109.0649 C7H9O+ 1 109.0648 1.4 + 116.1071 C6H14NO+ 1 116.107 0.89 + 117.07 C9H9+ 1 117.0699 0.96 + 119.0493 C8H7O+ 1 119.0491 0.96 + 123.0442 C7H7O2+ 1 123.0441 1.05 + 133.0649 C9H9O+ 1 133.0648 1.12 + 137.0599 C8H9O2+ 1 137.0597 1.14 + 145.0649 C10H9O+ 1 145.0648 1.08 + 147.0439 C9H7O2+ 1 147.0441 -1.37 + 149.0591 C9H9O2+ 1 149.0597 -4.32 + 162.0914 C10H12NO+ 1 162.0913 0.6 + 163.0755 C10H11O2+ 1 163.0754 0.91 + 165.0548 C9H9O3+ 1 165.0546 1.04 + 179.0704 C10H11O3+ 1 179.0703 0.92 + 191.0705 C11H11O3+ 1 191.0703 1.3 + 226.1077 C11H16NO4+ 1 226.1074 1.29 + 250.1443 C14H20NO3+ 1 250.1438 1.97 + 268.1546 C14H22NO4+ 1 268.1543 1.08 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 56.0493 327046.3 382 + 58.065 26387.1 30 + 60.0806 3769.5 4 + 72.0807 321620.6 376 + 74.06 259519.1 303 + 79.0542 13851.2 16 + 81.0699 5743.1 6 + 84.0809 14776.1 17 + 86.0961 2618.6 3 + 91.0543 75288.7 88 + 93.07 9938 11 + 95.0493 25703.3 30 + 98.0965 192056 224 + 100.1122 15394.9 18 + 107.0492 27962.3 32 + 109.0649 38412.3 44 + 116.1071 140544.7 164 + 117.07 26267.6 30 + 119.0493 70095.5 82 + 123.0442 18542.7 21 + 133.0649 22917.7 26 + 137.0599 76073.2 89 + 145.0649 853325.7 999 + 147.0439 3616.7 4 + 149.0591 3501.6 4 + 162.0914 15560.7 18 + 163.0755 35449.9 41 + 165.0548 266748 312 + 179.0704 13625.5 15 + 191.0705 259636.2 303 + 226.1077 34259.1 40 + 250.1443 2727.4 3 + 268.1546 32301.4 37 +// diff --git a/UFZ/MSBNK-UFZ-WANA2405213166PH.txt b/UFZ/MSBNK-UFZ-WANA2405213166PH.txt new file mode 100644 index 00000000000..9f4baa8b1c0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2405213166PH.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-UFZ-WANA2405213166PH +RECORD_TITLE: Metoprolol acid; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metoprolol acid +CH$NAME: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H21NO4 +CH$EXACT_MASS: 267.147058152 +CH$SMILES: CC(C)NCC(O)COC1=CC=C(CC(O)=O)C=C1 +CH$IUPAC: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) +CH$LINK: CAS 56392-14-4 +CH$LINK: CHEBI 83478 +CH$LINK: PUBCHEM CID:62936 +CH$LINK: INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56653 +CH$LINK: COMPTOX DTXSID70881080 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.999 min +MS$FOCUSED_ION: BASE_PEAK 235.1813 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19350924 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-6900000000-273532ea504ff4bfe2e9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.46 + 57.0334 C3H5O+ 1 57.0335 -2.12 + 58.065 C3H8N+ 1 58.0651 -2.6 + 72.0807 C4H10N+ 1 72.0808 -0.54 + 74.06 C3H8NO+ 1 74.06 -0.44 + 79.0542 C6H7+ 1 79.0542 0.13 + 81.0699 C6H9+ 1 81.0699 0.53 + 84.0809 C5H10N+ 1 84.0808 1.21 + 89.0387 C7H5+ 1 89.0386 1.06 + 91.0543 C7H7+ 1 91.0542 0.94 + 93.0699 C7H9+ 1 93.0699 0.33 + 95.0492 C6H7O+ 1 95.0491 1.12 + 98.0965 C6H12N+ 1 98.0964 0.68 + 100.1121 C6H14N+ 1 100.1121 0.44 + 105.0337 C7H5O+ 1 105.0335 1.82 + 105.07 C8H9+ 1 105.0699 1.08 + 107.0492 C7H7O+ 1 107.0491 0.85 + 109.0649 C7H9O+ 1 109.0648 1.18 + 115.0542 C9H7+ 1 115.0542 -0.14 + 116.1071 C6H14NO+ 1 116.107 1.04 + 117.07 C9H9+ 1 117.0699 0.98 + 119.0493 C8H7O+ 1 119.0491 1.22 + 121.0649 C8H9O+ 1 121.0648 0.5 + 123.0441 C7H7O2+ 1 123.0441 0.75 + 133.065 C9H9O+ 1 133.0648 1.71 + 135.0443 C8H7O2+ 1 135.0441 1.76 + 137.0599 C8H9O2+ 1 137.0597 1.29 + 145.065 C10H9O+ 1 145.0648 1.2 + 153.0547 C8H9O3+ 1 153.0546 0.52 + 162.0916 C10H12NO+ 1 162.0913 1.86 + 163.0756 C10H11O2+ 1 163.0754 1.42 + 165.0548 C9H9O3+ 1 165.0546 1.01 + 179.0703 C10H11O3+ 1 179.0703 0.1 + 191.0705 C11H11O3+ 1 191.0703 1.42 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 56.0493 598582.9 404 + 57.0334 7921.8 5 + 58.065 46444.6 31 + 72.0807 443945.8 300 + 74.06 352219.5 238 + 79.0542 123362.6 83 + 81.0699 21056 14 + 84.0809 28347 19 + 89.0387 39243.7 26 + 91.0543 205954.1 139 + 93.0699 21944.5 14 + 95.0492 87527.7 59 + 98.0965 169983.7 115 + 100.1121 31214.1 21 + 105.0337 7493.8 5 + 105.07 11100.3 7 + 107.0492 109933.5 74 + 109.0649 99558.9 67 + 115.0542 15070.2 10 + 116.1071 122995 83 + 117.07 89753.8 60 + 119.0493 156274.1 105 + 121.0649 11080 7 + 123.0441 54065.8 36 + 133.065 45877.1 31 + 135.0443 25091 16 + 137.0599 152634.5 103 + 145.065 1476628.4 999 + 153.0547 13853.9 9 + 162.0916 13113.9 8 + 163.0756 42574.1 28 + 165.0548 302646.3 204 + 179.0703 11195.6 7 + 191.0705 115279.1 77 +// diff --git a/UFZ/MSBNK-UFZ-WANA2405237762PH.txt b/UFZ/MSBNK-UFZ-WANA2405237762PH.txt new file mode 100644 index 00000000000..dd478b248a3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2405237762PH.txt @@ -0,0 +1,121 @@ +ACCESSION: MSBNK-UFZ-WANA2405237762PH +RECORD_TITLE: Metoprolol acid; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metoprolol acid +CH$NAME: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H21NO4 +CH$EXACT_MASS: 267.147058152 +CH$SMILES: CC(C)NCC(O)COC1=CC=C(CC(O)=O)C=C1 +CH$IUPAC: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) +CH$LINK: CAS 56392-14-4 +CH$LINK: CHEBI 83478 +CH$LINK: PUBCHEM CID:62936 +CH$LINK: INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56653 +CH$LINK: COMPTOX DTXSID70881080 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.999 min +MS$FOCUSED_ION: BASE_PEAK 235.1813 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19350924 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052b-8900000000-af21b460b7354c3b2abe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.73 + 57.0333 C3H5O+ 1 57.0335 -4.06 + 58.065 C3H8N+ 1 58.0651 -2.99 + 67.0542 C5H7+ 1 67.0542 -1.11 + 72.0807 C4H10N+ 1 72.0808 -0.75 + 74.06 C3H8NO+ 1 74.06 -0.54 + 77.0386 C6H5+ 1 77.0386 -0.31 + 79.0542 C6H7+ 1 79.0542 -0.16 + 81.0699 C6H9+ 1 81.0699 -0.13 + 84.0807 C5H10N+ 1 84.0808 -0.33 + 89.0386 C7H5+ 1 89.0386 0.29 + 91.0543 C7H7+ 1 91.0542 0.69 + 93.0699 C7H9+ 1 93.0699 0.57 + 95.0492 C6H7O+ 1 95.0491 0.72 + 98.0965 C6H12N+ 1 98.0964 0.76 + 100.1121 C6H14N+ 1 100.1121 0.44 + 103.0545 C8H7+ 1 103.0542 2.59 + 105.0336 C7H5O+ 1 105.0335 0.8 + 105.0701 C8H9+ 1 105.0699 2.53 + 107.0492 C7H7O+ 1 107.0491 0.5 + 109.0648 C7H9O+ 1 109.0648 0.41 + 115.0543 C9H7+ 1 115.0542 0.39 + 116.1071 C6H14NO+ 1 116.107 0.9 + 117.0699 C9H9+ 1 117.0699 0.52 + 119.0492 C8H7O+ 1 119.0491 0.64 + 121.0647 C8H9O+ 1 121.0648 -0.76 + 123.0442 C7H7O2+ 1 123.0441 0.87 + 131.0492 C9H7O+ 1 131.0491 0.69 + 133.0649 C9H9O+ 1 133.0648 0.8 + 135.0441 C8H7O2+ 1 135.0441 0.29 + 137.0598 C8H9O2+ 1 137.0597 0.95 + 144.0569 C10H8O+ 1 144.057 -0.48 + 145.0649 C10H9O+ 1 145.0648 0.89 + 153.0548 C8H9O3+ 1 153.0546 0.92 + 162.0907 C10H12NO+ 1 162.0913 -4.26 + 163.0756 C10H11O2+ 1 163.0754 1.52 + 165.0548 C9H9O3+ 1 165.0546 0.82 + 191.0703 C11H11O3+ 1 191.0703 0.3 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 56.0493 459910 470 + 57.0333 4452 4 + 58.065 43225.1 44 + 67.0542 6678.6 6 + 72.0807 230380.2 235 + 74.06 219432.8 224 + 77.0386 17589.7 17 + 79.0542 283638.5 290 + 81.0699 33670.8 34 + 84.0807 23188 23 + 89.0386 91485.9 93 + 91.0543 237154.5 242 + 93.0699 10932.6 11 + 95.0492 87031.4 89 + 98.0965 68373.6 69 + 100.1121 35333.3 36 + 103.0545 5423.7 5 + 105.0336 8788.3 8 + 105.0701 17832.6 18 + 107.0492 130900.4 133 + 109.0648 73687.3 75 + 115.0543 48431.7 49 + 116.1071 45943.5 46 + 117.0699 145719.6 149 + 119.0492 122613.1 125 + 121.0647 17873.1 18 + 123.0442 50566.1 51 + 131.0492 5650.2 5 + 133.0649 33794.8 34 + 135.0441 41425.9 42 + 137.0598 82548.1 84 + 144.0569 5065.3 5 + 145.0649 976767.8 999 + 153.0548 12492.9 12 + 162.0907 5722 5 + 163.0756 16261.4 16 + 165.0548 100178.5 102 + 191.0703 19091.1 19 +// diff --git a/UFZ/MSBNK-UFZ-WANA240525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA240525AF82PH.txt new file mode 100644 index 00000000000..db1b16cc1a8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA240525AF82PH.txt @@ -0,0 +1,115 @@ +ACCESSION: MSBNK-UFZ-WANA240525AF82PH +RECORD_TITLE: Metoprolol acid; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metoprolol acid +CH$NAME: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H21NO4 +CH$EXACT_MASS: 267.147058152 +CH$SMILES: CC(C)NCC(O)COC1=CC=C(CC(O)=O)C=C1 +CH$IUPAC: InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18) +CH$LINK: CAS 56392-14-4 +CH$LINK: CHEBI 83478 +CH$LINK: PUBCHEM CID:62936 +CH$LINK: INCHIKEY PUQIRTNPJRFRCZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 56653 +CH$LINK: COMPTOX DTXSID70881080 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.999 min +MS$FOCUSED_ION: BASE_PEAK 235.1813 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19350924 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-054k-9700000000-8ec4ff0dd5f1bca8e137 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.8 + 57.0334 C3H5O+ 1 57.0335 -2.39 + 58.065 C3H8N+ 1 58.0651 -2.86 + 67.0542 C5H7+ 1 67.0542 -0.31 + 72.0807 C4H10N+ 1 72.0808 -0.65 + 74.06 C3H8NO+ 1 74.06 -0.54 + 77.0386 C6H5+ 1 77.0386 0.28 + 79.0542 C6H7+ 1 79.0542 -0.07 + 81.0699 C6H9+ 1 81.0699 0.06 + 84.0808 C5H10N+ 1 84.0808 0.12 + 89.0386 C7H5+ 1 89.0386 0.38 + 91.0543 C7H7+ 1 91.0542 0.52 + 93.0699 C7H9+ 1 93.0699 -0.08 + 95.0492 C6H7O+ 1 95.0491 0.72 + 98.0965 C6H12N+ 1 98.0964 0.99 + 100.1122 C6H14N+ 1 100.1121 1.12 + 103.054 C8H7+ 1 103.0542 -1.85 + 105.0336 C7H5O+ 1 105.0335 1.46 + 105.07 C8H9+ 1 105.0699 0.86 + 107.0492 C7H7O+ 1 107.0491 0.5 + 109.0649 C7H9O+ 1 109.0648 0.83 + 115.0543 C9H7+ 1 115.0542 0.53 + 116.1071 C6H14NO+ 1 116.107 1.3 + 117.0699 C9H9+ 1 117.0699 0.52 + 119.0492 C8H7O+ 1 119.0491 0.64 + 121.0647 C8H9O+ 1 121.0648 -0.44 + 123.0441 C7H7O2+ 1 123.0441 0.38 + 131.0493 C9H7O+ 1 131.0491 0.92 + 133.0649 C9H9O+ 1 133.0648 0.8 + 135.0442 C8H7O2+ 1 135.0441 0.74 + 137.0598 C8H9O2+ 1 137.0597 0.73 + 144.0573 C10H8O+ 1 144.057 2.59 + 145.0649 C10H9O+ 1 145.0648 0.89 + 153.0548 C8H9O3+ 1 153.0546 0.92 + 165.0547 C9H9O3+ 1 165.0546 0.55 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 56.0493 354749.8 594 + 57.0334 5279 8 + 58.065 34056.3 57 + 67.0542 7890.9 13 + 72.0807 124256 208 + 74.06 130123.9 218 + 77.0386 38427.4 64 + 79.0542 405243.9 679 + 81.0699 29807.5 49 + 84.0808 21926.7 36 + 89.0386 157048.1 263 + 91.0543 240988 403 + 93.0699 8933.1 14 + 95.0492 78555.4 131 + 98.0965 26779.2 44 + 100.1122 21924.1 36 + 103.054 5945.2 9 + 105.0336 7303.1 12 + 105.07 17277.7 28 + 107.0492 152164 254 + 109.0649 50730.2 85 + 115.0543 95640.3 160 + 116.1071 13979.4 23 + 117.0699 145804.3 244 + 119.0492 79945.8 133 + 121.0647 9337.8 15 + 123.0441 31967.9 53 + 131.0493 6019.9 10 + 133.0649 19852.1 33 + 135.0442 34786 58 + 137.0598 39241.6 65 + 144.0573 10441.5 17 + 145.0649 596222.2 999 + 153.0548 8414.3 14 + 165.0547 23086.7 38 +// diff --git a/UFZ/MSBNK-UFZ-WANA240601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA240601AD6CPH.txt new file mode 100644 index 00000000000..6c9d2a346ca --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA240601AD6CPH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA240601AD6CPH +RECORD_TITLE: Bifonazol; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bifonazol +CH$NAME: Bifonazole +CH$NAME: 1-[phenyl-(4-phenylphenyl)methyl]imidazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H18N2 +CH$EXACT_MASS: 310.146998576 +CH$SMILES: C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H +CH$LINK: CAS 60628-96-8 +CH$LINK: CHEBI 78692 +CH$LINK: KEGG D01775 +CH$LINK: PUBCHEM CID:2378 +CH$LINK: INCHIKEY OCAPBUJLXMYKEJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2287 +CH$LINK: COMPTOX DTXSID9045631 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.597 min +MS$FOCUSED_ION: BASE_PEAK 311.1547 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15080998 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0090000000-bc78cc35782b6bac6304 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 243.1167 C19H15+ 1 243.1168 -0.39 + 311.1548 C22H19N2+ 1 311.1543 1.8 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 243.1167 144909.6 999 + 311.1548 2633 18 +// diff --git a/UFZ/MSBNK-UFZ-WANA240603B085PH.txt b/UFZ/MSBNK-UFZ-WANA240603B085PH.txt new file mode 100644 index 00000000000..61270104ac3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA240603B085PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA240603B085PH +RECORD_TITLE: Bifonazol; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bifonazol +CH$NAME: Bifonazole +CH$NAME: 1-[phenyl-(4-phenylphenyl)methyl]imidazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H18N2 +CH$EXACT_MASS: 310.146998576 +CH$SMILES: C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H +CH$LINK: CAS 60628-96-8 +CH$LINK: CHEBI 78692 +CH$LINK: KEGG D01775 +CH$LINK: PUBCHEM CID:2378 +CH$LINK: INCHIKEY OCAPBUJLXMYKEJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2287 +CH$LINK: COMPTOX DTXSID9045631 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.597 min +MS$FOCUSED_ION: BASE_PEAK 311.1547 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15080998 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0090000000-ef590623e9771ae37165 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 243.117 C19H15+ 1 243.1168 0.55 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 243.117 321607.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA240605070APH.txt b/UFZ/MSBNK-UFZ-WANA240605070APH.txt new file mode 100644 index 00000000000..32087398f80 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA240605070APH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA240605070APH +RECORD_TITLE: Bifonazol; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bifonazol +CH$NAME: Bifonazole +CH$NAME: 1-[phenyl-(4-phenylphenyl)methyl]imidazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H18N2 +CH$EXACT_MASS: 310.146998576 +CH$SMILES: C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H +CH$LINK: CAS 60628-96-8 +CH$LINK: CHEBI 78692 +CH$LINK: KEGG D01775 +CH$LINK: PUBCHEM CID:2378 +CH$LINK: INCHIKEY OCAPBUJLXMYKEJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2287 +CH$LINK: COMPTOX DTXSID9045631 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.597 min +MS$FOCUSED_ION: BASE_PEAK 311.1547 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15080998 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0090000000-148f8534fdc1e7b03290 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 243.1167 C19H15+ 1 243.1168 -0.33 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 243.1167 158890.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA240611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA240611C9CFPH.txt new file mode 100644 index 00000000000..e517c08ed21 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA240611C9CFPH.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-UFZ-WANA240611C9CFPH +RECORD_TITLE: Bifonazol; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bifonazol +CH$NAME: Bifonazole +CH$NAME: 1-[phenyl-(4-phenylphenyl)methyl]imidazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H18N2 +CH$EXACT_MASS: 310.146998576 +CH$SMILES: C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H +CH$LINK: CAS 60628-96-8 +CH$LINK: CHEBI 78692 +CH$LINK: KEGG D01775 +CH$LINK: PUBCHEM CID:2378 +CH$LINK: INCHIKEY OCAPBUJLXMYKEJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2287 +CH$LINK: COMPTOX DTXSID9045631 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.600 min +MS$FOCUSED_ION: BASE_PEAK 311.1547 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16178534 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0090000000-1e1506874dbd4165c1e8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 0.03 + 115.0542 C9H7+ 1 115.0542 -0.15 + 165.0697 C13H9+ 1 165.0699 -1.17 + 215.0859 C17H11+ 1 215.0855 1.63 + 243.1168 C19H15+ 1 243.1168 -0.1 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 91.0542 3062.7 11 + 115.0542 1785.5 6 + 165.0697 3583.5 13 + 215.0859 1692.9 6 + 243.1168 263946.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA240613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA240613D9F1PH.txt new file mode 100644 index 00000000000..c3321d5bd59 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA240613D9F1PH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA240613D9F1PH +RECORD_TITLE: Bifonazol; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bifonazol +CH$NAME: Bifonazole +CH$NAME: 1-[phenyl-(4-phenylphenyl)methyl]imidazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H18N2 +CH$EXACT_MASS: 310.146998576 +CH$SMILES: C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H +CH$LINK: CAS 60628-96-8 +CH$LINK: CHEBI 78692 +CH$LINK: KEGG D01775 +CH$LINK: PUBCHEM CID:2378 +CH$LINK: INCHIKEY OCAPBUJLXMYKEJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2287 +CH$LINK: COMPTOX DTXSID9045631 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.600 min +MS$FOCUSED_ION: BASE_PEAK 311.1547 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16178534 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0190000000-d6192df2cb8405f5a3fc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0544 C7H7+ 1 91.0542 1.79 + 115.0544 C9H7+ 1 115.0542 1.57 + 141.0698 C11H9+ 1 141.0699 -0.35 + 165.0701 C13H9+ 1 165.0699 1.42 + 202.0778 C16H10+ 1 202.0777 0.6 + 215.0859 C17H11+ 1 215.0855 1.77 + 228.0936 C18H12+ 1 228.0934 1.04 + 241.1015 C19H13+ 1 241.1012 1.46 + 242.1092 C19H14+ 1 242.109 0.71 + 243.1171 C19H15+ 1 243.1168 0.97 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 91.0544 28006.7 85 + 115.0544 15734.3 48 + 141.0698 1990.7 6 + 165.0701 37267.8 113 + 202.0778 2822.4 8 + 215.0859 9824.4 29 + 228.0936 29848.1 91 + 241.1015 12071.5 36 + 242.1092 2568.1 7 + 243.1171 327411.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2406155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2406155BE0PH.txt new file mode 100644 index 00000000000..46f5436a955 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2406155BE0PH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA2406155BE0PH +RECORD_TITLE: Bifonazol; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Bifonazol +CH$NAME: Bifonazole +CH$NAME: 1-[phenyl-(4-phenylphenyl)methyl]imidazole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H18N2 +CH$EXACT_MASS: 310.146998576 +CH$SMILES: C1=CN(C=N1)C(C1=CC=CC=C1)C1=CC=C(C=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C22H18N2/c1-3-7-18(8-4-1)19-11-13-21(14-12-19)22(24-16-15-23-17-24)20-9-5-2-6-10-20/h1-17,22H +CH$LINK: CAS 60628-96-8 +CH$LINK: CHEBI 78692 +CH$LINK: KEGG D01775 +CH$LINK: PUBCHEM CID:2378 +CH$LINK: INCHIKEY OCAPBUJLXMYKEJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2287 +CH$LINK: COMPTOX DTXSID9045631 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.600 min +MS$FOCUSED_ION: BASE_PEAK 311.1547 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.1543 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16178534 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kf-1390000000-97a05b754b3dae3d6a9a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0544 C7H7+ 1 91.0542 1.37 + 115.0544 C9H7+ 1 115.0542 1.64 + 141.07 C11H9+ 1 141.0699 1.06 + 165.0701 C13H9+ 1 165.0699 1.42 + 202.0781 C16H10+ 1 202.0777 1.89 + 215.0856 C17H11+ 1 215.0855 0.57 + 228.0936 C18H12+ 1 228.0934 0.98 + 241.1015 C19H13+ 1 241.1012 1.53 + 242.1094 C19H14+ 1 242.109 1.53 + 243.1171 C19H15+ 1 243.1168 0.97 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 91.0544 29547.9 352 + 115.0544 18551.9 221 + 141.07 4296.5 51 + 165.0701 42335.4 504 + 202.0781 3230.8 38 + 215.0856 10350.1 123 + 228.0936 33305.1 397 + 241.1015 12513.5 149 + 242.1094 5194.9 61 + 243.1171 83779.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA240801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA240801AD6CPH.txt new file mode 100644 index 00000000000..fd8f44fdb35 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA240801AD6CPH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA240801AD6CPH +RECORD_TITLE: Ebastin; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ebastin +CH$NAME: Ebastine +CH$NAME: 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H39NO2 +CH$EXACT_MASS: 469.298079488 +CH$SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3 +CH$LINK: CAS 90729-43-4 +CH$LINK: CHEBI 31528 +CH$LINK: KEGG D01478 +CH$LINK: PUBCHEM CID:3191 +CH$LINK: INCHIKEY MJJALKDDGIKVBE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3079 +CH$LINK: COMPTOX DTXSID6046472 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.349 min +MS$FOCUSED_ION: BASE_PEAK 470.3052 +MS$FOCUSED_ION: PRECURSOR_M/Z 470.3054 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12969034 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0000900000-53e53862408d635ffee2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 167.085 C13H11+ 1 167.0855 -3.2 + 470.3035 C32H40NO2+ 1 470.3054 -4.02 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 167.085 6233.9 15 + 470.3035 411357.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA240803B085PH.txt b/UFZ/MSBNK-UFZ-WANA240803B085PH.txt new file mode 100644 index 00000000000..81c99eee944 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA240803B085PH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA240803B085PH +RECORD_TITLE: Ebastin; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ebastin +CH$NAME: Ebastine +CH$NAME: 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H39NO2 +CH$EXACT_MASS: 469.298079488 +CH$SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3 +CH$LINK: CAS 90729-43-4 +CH$LINK: CHEBI 31528 +CH$LINK: KEGG D01478 +CH$LINK: PUBCHEM CID:3191 +CH$LINK: INCHIKEY MJJALKDDGIKVBE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3079 +CH$LINK: COMPTOX DTXSID6046472 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.349 min +MS$FOCUSED_ION: BASE_PEAK 470.3052 +MS$FOCUSED_ION: PRECURSOR_M/Z 470.3054 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12969034 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00xr-0700900000-4eaa740715a268da4c52 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 167.0852 C13H11+ 1 167.0855 -1.83 + 203.1426 C14H19O+ 1 203.143 -2.1 + 302.2106 C19H28NO2+ 1 302.2115 -2.93 + 470.3035 C32H40NO2+ 1 470.3054 -3.96 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 167.0852 170679.7 831 + 203.1426 16617.5 80 + 302.2106 12064.6 58 + 470.3035 205097 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA240805070APH.txt b/UFZ/MSBNK-UFZ-WANA240805070APH.txt new file mode 100644 index 00000000000..fa6afcb5a3f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA240805070APH.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-UFZ-WANA240805070APH +RECORD_TITLE: Ebastin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ebastin +CH$NAME: Ebastine +CH$NAME: 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H39NO2 +CH$EXACT_MASS: 469.298079488 +CH$SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3 +CH$LINK: CAS 90729-43-4 +CH$LINK: CHEBI 31528 +CH$LINK: KEGG D01478 +CH$LINK: PUBCHEM CID:3191 +CH$LINK: INCHIKEY MJJALKDDGIKVBE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3079 +CH$LINK: COMPTOX DTXSID6046472 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.349 min +MS$FOCUSED_ION: BASE_PEAK 470.3052 +MS$FOCUSED_ION: PRECURSOR_M/Z 470.3054 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12969034 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0930100000-280fe7a7fcaf59fcfac1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 167.0856 C13H11+ 1 167.0855 0.27 + 203.143 C14H19O+ 1 203.143 -0.07 + 284.2 C19H26NO+ 1 284.2009 -3.21 + 302.2113 C19H28NO2+ 1 302.2115 -0.41 + 470.3041 C32H40NO2+ 1 470.3054 -2.66 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 167.0856 470499.2 999 + 203.143 205150.3 435 + 284.2 1238.1 2 + 302.2113 10541.1 22 + 470.3041 81978.3 174 +// diff --git a/UFZ/MSBNK-UFZ-WANA2408213166PH.txt b/UFZ/MSBNK-UFZ-WANA2408213166PH.txt new file mode 100644 index 00000000000..28aafcf8afa --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2408213166PH.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-UFZ-WANA2408213166PH +RECORD_TITLE: Ebastin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ebastin +CH$NAME: Ebastine +CH$NAME: 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H39NO2 +CH$EXACT_MASS: 469.298079488 +CH$SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3 +CH$LINK: CAS 90729-43-4 +CH$LINK: CHEBI 31528 +CH$LINK: KEGG D01478 +CH$LINK: PUBCHEM CID:3191 +CH$LINK: INCHIKEY MJJALKDDGIKVBE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3079 +CH$LINK: COMPTOX DTXSID6046472 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.355 min +MS$FOCUSED_ION: BASE_PEAK 470.3049 +MS$FOCUSED_ION: PRECURSOR_M/Z 470.3054 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9368825 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03xr-0910000000-f9fbfb806de2f1f68cc6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0539 C7H7+ 1 91.0542 -3.42 + 105.0696 C8H9+ 1 105.0699 -2.84 + 117.0696 C9H9+ 1 117.0699 -2.15 + 118.0774 C9H10+ 1 118.0777 -2.33 + 128.0619 C10H8+ 1 128.0621 -1.4 + 132.0929 C10H12+ 1 132.0934 -3.08 + 141.0696 C11H9+ 1 141.0699 -2.16 + 146.0722 C10H10O+ 1 146.0726 -2.78 + 151.0541 C12H7+ 1 151.0542 -0.65 + 152.0616 C12H8+ 1 152.0621 -2.96 + 161.0957 C11H13O+ 1 161.0961 -2.69 + 165.0694 C13H9+ 1 165.0699 -2.86 + 167.085 C13H11+ 1 167.0855 -3.27 + 173.0954 C12H13O+ 1 173.0961 -3.79 + 188.119 C13H16O+ 1 188.1196 -2.96 + 203.1424 C14H19O+ 1 203.143 -3.18 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 91.0539 8141.5 9 + 105.0696 11365.9 12 + 117.0696 1572.4 1 + 118.0774 5281.6 5 + 128.0619 1420.8 1 + 132.0929 9335.2 10 + 141.0696 2360.1 2 + 146.0722 37523.6 41 + 151.0541 2289.2 2 + 152.0616 98731.1 110 + 161.0957 893838.9 999 + 165.0694 105293.3 117 + 167.085 668328.6 746 + 173.0954 7689.8 8 + 188.119 50532.4 56 + 203.1424 288695.1 322 +// diff --git a/UFZ/MSBNK-UFZ-WANA2408237762PH.txt b/UFZ/MSBNK-UFZ-WANA2408237762PH.txt new file mode 100644 index 00000000000..4dbf35b17a1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2408237762PH.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-UFZ-WANA2408237762PH +RECORD_TITLE: Ebastin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ebastin +CH$NAME: Ebastine +CH$NAME: 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H39NO2 +CH$EXACT_MASS: 469.298079488 +CH$SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3 +CH$LINK: CAS 90729-43-4 +CH$LINK: CHEBI 31528 +CH$LINK: KEGG D01478 +CH$LINK: PUBCHEM CID:3191 +CH$LINK: INCHIKEY MJJALKDDGIKVBE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3079 +CH$LINK: COMPTOX DTXSID6046472 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.355 min +MS$FOCUSED_ION: BASE_PEAK 470.3049 +MS$FOCUSED_ION: PRECURSOR_M/Z 470.3054 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9368825 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03xr-0900000000-2d8fcb6515ef6a161d1f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -3.89 + 57.0697 C4H9+ 1 57.0699 -2.73 + 91.0542 C7H7+ 1 91.0542 -0.32 + 93.0696 C7H9+ 1 93.0699 -2.87 + 105.0698 C8H9+ 1 105.0699 -0.3 + 117.07 C9H9+ 1 117.0699 1.3 + 118.0777 C9H10+ 1 118.0777 -0.2 + 128.062 C10H8+ 1 128.0621 -0.09 + 131.0854 C10H11+ 1 131.0855 -0.78 + 132.0933 C10H12+ 1 132.0934 -0.54 + 133.1012 C10H13+ 1 133.1012 -0.07 + 141.0697 C11H9+ 1 141.0699 -1.4 + 146.0726 C10H10O+ 1 146.0726 -0.06 + 151.0541 C12H7+ 1 151.0542 -1.15 + 152.062 C12H8+ 1 152.0621 -0.15 + 161.0961 C11H13O+ 1 161.0961 -0.04 + 165.0698 C13H9+ 1 165.0699 -0.18 + 166.0776 C13H10+ 1 166.0777 -0.63 + 167.0854 C13H11+ 1 167.0855 -0.53 + 169.0647 C12H9O+ 1 169.0648 -0.55 + 173.096 C12H13O+ 1 173.0961 -0.53 + 188.1195 C13H16O+ 1 188.1196 -0.36 + 203.1429 C14H19O+ 1 203.143 -0.78 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 55.054 1597 3 + 57.0697 1962.2 4 + 91.0542 13916.2 31 + 93.0696 1955.2 4 + 105.0698 20870 46 + 117.07 2587 5 + 118.0777 12548.5 28 + 128.062 1594 3 + 131.0854 2815.7 6 + 132.0933 12473.7 27 + 133.1012 3828.6 8 + 141.0697 2594.2 5 + 146.0726 50444.3 113 + 151.0541 3989.2 8 + 152.062 117358.9 263 + 161.0961 445251 999 + 165.0698 107451.7 241 + 166.0776 45094 101 + 167.0854 270328.5 606 + 169.0647 2431.1 5 + 173.096 8431.6 18 + 188.1195 23138.9 51 + 203.1429 54067.3 121 +// diff --git a/UFZ/MSBNK-UFZ-WANA240825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA240825AF82PH.txt new file mode 100644 index 00000000000..223a2b641f0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA240825AF82PH.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-UFZ-WANA240825AF82PH +RECORD_TITLE: Ebastin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ebastin +CH$NAME: Ebastine +CH$NAME: 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C32H39NO2 +CH$EXACT_MASS: 469.298079488 +CH$SMILES: CC(C)(C)C1=CC=C(C=C1)C(=O)CCCN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C32H39NO2/c1-32(2,3)28-18-16-25(17-19-28)30(34)15-10-22-33-23-20-29(21-24-33)35-31(26-11-6-4-7-12-26)27-13-8-5-9-14-27/h4-9,11-14,16-19,29,31H,10,15,20-24H2,1-3H3 +CH$LINK: CAS 90729-43-4 +CH$LINK: CHEBI 31528 +CH$LINK: KEGG D01478 +CH$LINK: PUBCHEM CID:3191 +CH$LINK: INCHIKEY MJJALKDDGIKVBE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3079 +CH$LINK: COMPTOX DTXSID6046472 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-485 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.355 min +MS$FOCUSED_ION: BASE_PEAK 470.3049 +MS$FOCUSED_ION: PRECURSOR_M/Z 470.3054 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9368825 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-02t9-0900000000-6a1a76a8a7069fcba5a1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -3.41 + 57.0697 C4H9+ 1 57.0699 -2.73 + 91.0543 C7H7+ 1 91.0542 0.94 + 93.0701 C7H9+ 1 93.0699 2.54 + 105.07 C8H9+ 1 105.0699 0.94 + 117.07 C9H9+ 1 117.0699 0.85 + 118.0779 C9H10+ 1 118.0777 1.42 + 128.0623 C10H8+ 1 128.0621 2.18 + 131.086 C10H11+ 1 131.0855 3.53 + 132.0935 C10H12+ 1 132.0934 0.97 + 133.1014 C10H13+ 1 133.1012 1.42 + 141.0699 C11H9+ 1 141.0699 0.33 + 146.0728 C10H10O+ 1 146.0726 1.19 + 151.0544 C12H7+ 1 151.0542 1.17 + 152.0622 C12H8+ 1 152.0621 1.15 + 161.0963 C11H13O+ 1 161.0961 1.28 + 165.0701 C13H9+ 1 165.0699 1.12 + 166.0778 C13H10+ 1 166.0777 0.66 + 167.0857 C13H11+ 1 167.0855 0.93 + 169.0653 C12H9O+ 1 169.0648 3.24 + 173.0965 C12H13O+ 1 173.0961 2.12 + 188.1197 C13H16O+ 1 188.1196 0.93 + 203.1432 C14H19O+ 1 203.143 0.65 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 55.054 1716.7 6 + 57.0697 1122.5 4 + 91.0543 19991.9 80 + 93.0701 1623.5 6 + 105.07 27830 112 + 117.07 3797.7 15 + 118.0779 24161.4 97 + 128.0623 2697.3 10 + 131.086 3618 14 + 132.0935 12892.7 52 + 133.1014 4612.8 18 + 141.0699 4391.3 17 + 146.0728 49267.9 198 + 151.0544 3477.1 14 + 152.0622 116509 470 + 161.0963 247398.4 999 + 165.0701 109762.2 443 + 166.0778 38101.6 153 + 167.0857 101891.3 411 + 169.0653 1853.5 7 + 173.0965 8599.3 34 + 188.1197 10203.6 41 + 203.1432 11383.2 45 +// diff --git a/UFZ/MSBNK-UFZ-WANA241201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA241201AD6CPH.txt new file mode 100644 index 00000000000..ce7f3936d5c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA241201AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA241201AD6CPH +RECORD_TITLE: Oxybutynin; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Oxybutynin +CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H31NO3 +CH$EXACT_MASS: 357.230393852 +CH$SMILES: CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 +CH$LINK: CAS 5633-20-5 +CH$LINK: CHEBI 7856 +CH$LINK: KEGG D00465 +CH$LINK: PUBCHEM CID:4634 +CH$LINK: INCHIKEY XIQVNETUBQGFHX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4473 +CH$LINK: COMPTOX DTXSID0023406 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.043 min +MS$FOCUSED_ION: BASE_PEAK 358.2381 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.2377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 64067528 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0009000000-08bbcd61332d3b678221 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 358.2365 C22H32NO3+ 1 358.2377 -3.17 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 358.2365 10251720 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA241203B085PH.txt b/UFZ/MSBNK-UFZ-WANA241203B085PH.txt new file mode 100644 index 00000000000..dca9dc3c970 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA241203B085PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA241203B085PH +RECORD_TITLE: Oxybutynin; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Oxybutynin +CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H31NO3 +CH$EXACT_MASS: 357.230393852 +CH$SMILES: CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 +CH$LINK: CAS 5633-20-5 +CH$LINK: CHEBI 7856 +CH$LINK: KEGG D00465 +CH$LINK: PUBCHEM CID:4634 +CH$LINK: INCHIKEY XIQVNETUBQGFHX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4473 +CH$LINK: COMPTOX DTXSID0023406 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.043 min +MS$FOCUSED_ION: BASE_PEAK 358.2381 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.2377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 64067528 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0009000000-3a2cd03e9030769c3a6a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 122.0962 C8H12N+ 1 122.0964 -1.76 + 124.1117 C8H14N+ 1 124.1121 -2.83 + 142.1221 C8H16NO+ 1 142.1226 -3.52 + 258.1483 C16H20NO2+ 1 258.1489 -2.08 + 340.2258 C22H30NO2+ 1 340.2271 -3.69 + 358.2365 C22H32NO3+ 1 358.2377 -3.34 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 122.0962 36396.7 2 + 124.1117 423565.8 30 + 142.1221 178499.4 12 + 258.1483 50374.7 3 + 340.2258 237324.2 17 + 358.2365 13724799 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA241205070APH.txt b/UFZ/MSBNK-UFZ-WANA241205070APH.txt new file mode 100644 index 00000000000..dc46e424ed7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA241205070APH.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-UFZ-WANA241205070APH +RECORD_TITLE: Oxybutynin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Oxybutynin +CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H31NO3 +CH$EXACT_MASS: 357.230393852 +CH$SMILES: CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 +CH$LINK: CAS 5633-20-5 +CH$LINK: CHEBI 7856 +CH$LINK: KEGG D00465 +CH$LINK: PUBCHEM CID:4634 +CH$LINK: INCHIKEY XIQVNETUBQGFHX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4473 +CH$LINK: COMPTOX DTXSID0023406 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.043 min +MS$FOCUSED_ION: BASE_PEAK 358.2381 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.2377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 64067528 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0709000000-ea94cb389475a8760901 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 94.0648 C6H8N+ 1 94.0651 -3.18 + 96.0805 C6H10N+ 1 96.0808 -2.37 + 105.0333 C7H5O+ 1 105.0335 -2.25 + 107.0487 C7H7O+ 1 107.0491 -3.7 + 107.0853 C8H11+ 1 107.0855 -2.14 + 108.0809 C7H10N+ 1 108.0808 1.29 + 109.0883 C7H11N+ 1 109.0886 -2.42 + 122.0962 C8H12N+ 1 122.0964 -2.01 + 124.1118 C8H14N+ 1 124.1121 -2.21 + 129.0695 C10H9+ 1 129.0699 -2.93 + 142.1223 C8H16NO+ 1 142.1226 -2.23 + 171.1164 C13H15+ 1 171.1168 -2.63 + 185.0595 C12H9O2+ 1 185.0597 -1.09 + 187.0751 C12H11O2+ 1 187.0754 -1.22 + 189.127 C13H17O+ 1 189.1274 -1.88 + 199.1112 C14H15O+ 1 199.1117 -2.49 + 203.0696 C12H11O3+ 1 203.0703 -3.29 + 258.1481 C16H20NO2+ 1 258.1489 -2.9 + 267.1375 C18H19O2+ 1 267.138 -1.66 + 340.2262 C22H30NO2+ 1 340.2271 -2.53 + 358.2367 C22H32NO3+ 1 358.2377 -2.66 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 94.0648 107982.9 13 + 96.0805 501242.9 63 + 105.0333 382663.5 48 + 107.0487 53555.4 6 + 107.0853 48937.9 6 + 108.0809 41531.8 5 + 109.0883 127333.7 16 + 122.0962 207012.2 26 + 124.1118 3256027.8 415 + 129.0695 58164.1 7 + 142.1223 1961606.9 250 + 171.1164 183295.6 23 + 185.0595 35211.2 4 + 187.0751 45484 5 + 189.127 282799.1 36 + 199.1112 97571.3 12 + 203.0696 33199.9 4 + 258.1481 206501.2 26 + 267.1375 74226.4 9 + 340.2262 700802.5 89 + 358.2367 7836392.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA241211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA241211C9CFPH.txt new file mode 100644 index 00000000000..f49b98fa6f4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA241211C9CFPH.txt @@ -0,0 +1,134 @@ +ACCESSION: MSBNK-UFZ-WANA241211C9CFPH +RECORD_TITLE: Oxybutynin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Oxybutynin +CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H31NO3 +CH$EXACT_MASS: 357.230393852 +CH$SMILES: CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 +CH$LINK: CAS 5633-20-5 +CH$LINK: CHEBI 7856 +CH$LINK: KEGG D00465 +CH$LINK: PUBCHEM CID:4634 +CH$LINK: INCHIKEY XIQVNETUBQGFHX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4473 +CH$LINK: COMPTOX DTXSID0023406 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.039 min +MS$FOCUSED_ION: BASE_PEAK 358.2382 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.2377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 79092048 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05fv-5901000000-df0878affac26a02cdf8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0492 C4H6N+ 1 68.0495 -4.47 + 69.0332 C4H5O+ 1 69.0335 -4.6 + 70.0648 C4H8N+ 1 70.0651 -4.34 + 72.0805 C4H10N+ 1 72.0808 -4.12 + 73.0884 C4H11N+ 1 73.0886 -2.77 + 79.054 C6H7+ 1 79.0542 -2.92 + 80.0493 C5H6N+ 1 80.0495 -1.69 + 81.0571 C5H7N+ 1 81.0573 -2.02 + 81.0696 C6H9+ 1 81.0699 -3.09 + 82.0649 C5H8N+ 1 82.0651 -2.91 + 83.0853 C6H11+ 1 83.0855 -2.62 + 84.0806 C5H10N+ 1 84.0808 -2 + 86.0962 C5H12N+ 1 86.0964 -2.82 + 91.054 C7H7+ 1 91.0542 -2.4 + 94.0649 C6H8N+ 1 94.0651 -2.08 + 95.0727 C6H9N+ 1 95.073 -2.31 + 95.0854 C7H11+ 1 95.0855 -1.22 + 96.0806 C6H10N+ 1 96.0808 -2.23 + 97.0282 C5H5O2+ 1 97.0284 -2.62 + 105.0332 C7H5O+ 1 105.0335 -2.45 + 107.0489 C7H7O+ 1 107.0491 -2.34 + 107.0852 C8H11+ 1 107.0855 -3.49 + 108.0805 C7H10N+ 1 108.0808 -2.59 + 109.0883 C7H11N+ 1 109.0886 -2.71 + 113.0229 C5H5O3+ 1 113.0233 -3.43 + 122.0962 C8H12N+ 1 122.0964 -2.18 + 124.1118 C8H14N+ 1 124.1121 -2.34 + 125.1193 C8H15N+ 1 125.1199 -4.77 + 129.0696 C10H9+ 1 129.0699 -2.46 + 142.1223 C8H16NO+ 1 142.1226 -2.29 + 143.0854 C11H11+ 1 143.0855 -0.88 + 157.0645 C11H9O+ 1 157.0648 -1.89 + 171.1164 C13H15+ 1 171.1168 -2.54 + 173.0594 C11H9O2+ 1 173.0597 -1.78 + 185.0593 C12H9O2+ 1 185.0597 -2.07 + 187.075 C12H11O2+ 1 187.0754 -1.78 + 189.127 C13H17O+ 1 189.1274 -2.11 + 199.1113 C14H15O+ 1 199.1117 -2.36 + 203.0696 C12H11O3+ 1 203.0703 -3.38 + 229.1097 C14H15NO2+ 1 229.1097 -0.19 + 258.1484 C16H20NO2+ 1 258.1489 -1.85 + 267.1377 C18H19O2+ 1 267.138 -0.89 + 340.2265 C22H30NO2+ 1 340.2271 -1.84 + 358.2367 C22H32NO3+ 1 358.2377 -2.77 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 68.0492 669195.9 92 + 69.0332 563570.8 78 + 70.0648 388015 53 + 72.0805 2069147.8 287 + 73.0884 114079.6 15 + 79.054 584786.6 81 + 80.0493 102199.4 14 + 81.0571 93861.3 13 + 81.0696 508826.4 70 + 82.0649 1660657 230 + 83.0853 286055.9 39 + 84.0806 179160.2 24 + 86.0962 168980.2 23 + 91.054 315854 43 + 94.0649 715043.4 99 + 95.0727 476930.6 66 + 95.0854 121467.2 16 + 96.0806 1869439 259 + 97.0282 2954902.2 409 + 105.0332 2295915.5 318 + 107.0489 401234.2 55 + 107.0852 138460.5 19 + 108.0805 268774.7 37 + 109.0883 637908.9 88 + 113.0229 43719.3 6 + 122.0962 698607.1 96 + 124.1118 5899108.5 818 + 125.1193 115215.8 15 + 129.0696 361498.3 50 + 142.1223 7202241.5 999 + 143.0854 48684.8 6 + 157.0645 58811.6 8 + 171.1164 829079.1 114 + 173.0594 86844.2 12 + 185.0593 82455.3 11 + 187.075 174404.6 24 + 189.127 1528268.2 211 + 199.1113 454587.8 63 + 203.0696 113699.8 15 + 229.1097 64321.3 8 + 258.1484 224519.3 31 + 267.1377 108807.9 15 + 340.2265 522397.8 72 + 358.2367 2989544.8 414 +// diff --git a/UFZ/MSBNK-UFZ-WANA241213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA241213D9F1PH.txt new file mode 100644 index 00000000000..8e3ec31d000 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA241213D9F1PH.txt @@ -0,0 +1,142 @@ +ACCESSION: MSBNK-UFZ-WANA241213D9F1PH +RECORD_TITLE: Oxybutynin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Oxybutynin +CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H31NO3 +CH$EXACT_MASS: 357.230393852 +CH$SMILES: CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 +CH$LINK: CAS 5633-20-5 +CH$LINK: CHEBI 7856 +CH$LINK: KEGG D00465 +CH$LINK: PUBCHEM CID:4634 +CH$LINK: INCHIKEY XIQVNETUBQGFHX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4473 +CH$LINK: COMPTOX DTXSID0023406 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.039 min +MS$FOCUSED_ION: BASE_PEAK 358.2382 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.2377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 79092048 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0597-7900000000-ecbf4a394dd7a3bf9104 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0492 C4H6N+ 1 68.0495 -4.36 + 69.0332 C4H5O+ 1 69.0335 -4.38 + 69.0696 C5H9+ 1 69.0699 -3.5 + 70.0649 C4H8N+ 1 70.0651 -3.69 + 72.0805 C4H10N+ 1 72.0808 -3.91 + 73.0883 C4H11N+ 1 73.0886 -3.61 + 77.0384 C6H5+ 1 77.0386 -2.16 + 79.054 C6H7+ 1 79.0542 -2.83 + 80.0492 C5H6N+ 1 80.0495 -3.02 + 81.0571 C5H7N+ 1 81.0573 -2.87 + 81.0697 C6H9+ 1 81.0699 -2.72 + 82.0649 C5H8N+ 1 82.0651 -2.44 + 83.0853 C6H11+ 1 83.0855 -2.43 + 84.0806 C5H10N+ 1 84.0808 -2.45 + 86.0962 C5H12N+ 1 86.0964 -2.82 + 91.054 C7H7+ 1 91.0542 -2.15 + 94.0649 C6H8N+ 1 94.0651 -1.92 + 95.0727 C6H9N+ 1 95.073 -3.12 + 95.0852 C7H11+ 1 95.0855 -2.99 + 96.0806 C6H10N+ 1 96.0808 -2.15 + 97.0282 C5H5O2+ 1 97.0284 -2.38 + 105.0333 C7H5O+ 1 105.0335 -2.23 + 107.0489 C7H7O+ 1 107.0491 -2.13 + 107.0853 C8H11+ 1 107.0855 -2.35 + 108.0805 C7H10N+ 1 108.0808 -2.8 + 109.0883 C7H11N+ 1 109.0886 -2.43 + 113.023 C5H5O3+ 1 113.0233 -2.69 + 117.0699 C9H9+ 1 117.0699 -0.21 + 121.0645 C8H9O+ 1 121.0648 -2.71 + 122.0961 C8H12N+ 1 122.0964 -2.74 + 124.1118 C8H14N+ 1 124.1121 -2.28 + 125.1196 C8H15N+ 1 125.1199 -2.75 + 128.0622 C10H8+ 1 128.0621 1.08 + 129.0696 C10H9+ 1 129.0699 -2.35 + 142.1223 C8H16NO+ 1 142.1226 -2.19 + 143.085 C11H11+ 1 143.0855 -3.76 + 157.0642 C11H9O+ 1 157.0648 -3.45 + 171.1165 C13H15+ 1 171.1168 -1.82 + 173.0591 C11H9O2+ 1 173.0597 -3.37 + 181.1009 C14H13+ 1 181.1012 -1.33 + 185.059 C12H9O2+ 1 185.0597 -3.89 + 187.0747 C12H11O2+ 1 187.0754 -3.49 + 189.127 C13H17O+ 1 189.1274 -2.03 + 199.1113 C14H15O+ 1 199.1117 -2.43 + 203.0704 C12H11O3+ 1 203.0703 0.75 + 258.1494 C16H20NO2+ 1 258.1489 1.93 + 340.2277 C22H30NO2+ 1 340.2271 1.84 + 358.2363 C22H32NO3+ 1 358.2377 -3.96 +PK$NUM_PEAK: 48 +PK$PEAK: m/z int. rel.int. + 68.0492 830872.1 114 + 69.0332 900517.9 123 + 69.0696 179010.5 24 + 70.0649 247991.5 34 + 72.0805 3424664.5 470 + 73.0883 153861.7 21 + 77.0384 53870.1 7 + 79.054 715038.3 98 + 80.0492 219678.4 30 + 81.0571 195168.8 26 + 81.0697 404528.4 55 + 82.0649 1104081.2 151 + 83.0853 260590.2 35 + 84.0806 149145 20 + 86.0962 181409.4 24 + 91.054 522176.6 71 + 94.0649 817302.9 112 + 95.0727 346936.3 47 + 95.0852 70850.3 9 + 96.0806 1450741.4 199 + 97.0282 3007160 413 + 105.0333 2908712.8 399 + 107.0489 1120471 153 + 107.0853 63525.2 8 + 108.0805 369824.3 50 + 109.0883 457107.9 62 + 113.023 52593.2 7 + 117.0699 59917.4 8 + 121.0645 38887.8 5 + 122.0961 351134.8 48 + 124.1118 1788456.4 245 + 125.1196 126089 17 + 128.0622 42386.6 5 + 129.0696 605427.1 83 + 142.1223 7268672.5 999 + 143.085 126705.9 17 + 157.0642 109790.5 15 + 171.1165 775084.2 106 + 173.0591 42487.7 5 + 181.1009 73142.9 10 + 185.059 61741 8 + 187.0747 67942.4 9 + 189.127 1381732.2 189 + 199.1113 420190.8 57 + 203.0704 57668.5 7 + 258.1494 52502.5 7 + 340.2277 50113.1 6 + 358.2363 202947.3 27 +// diff --git a/UFZ/MSBNK-UFZ-WANA2412155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2412155BE0PH.txt new file mode 100644 index 00000000000..1796f0e17bd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2412155BE0PH.txt @@ -0,0 +1,124 @@ +ACCESSION: MSBNK-UFZ-WANA2412155BE0PH +RECORD_TITLE: Oxybutynin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Oxybutynin +CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H31NO3 +CH$EXACT_MASS: 357.230393852 +CH$SMILES: CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 +CH$LINK: CAS 5633-20-5 +CH$LINK: CHEBI 7856 +CH$LINK: KEGG D00465 +CH$LINK: PUBCHEM CID:4634 +CH$LINK: INCHIKEY XIQVNETUBQGFHX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4473 +CH$LINK: COMPTOX DTXSID0023406 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.039 min +MS$FOCUSED_ION: BASE_PEAK 358.2382 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.2377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 79092048 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0596-8900000000-770bc5e6457a2aa33cff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0492 C4H6N+ 1 68.0495 -4.58 + 69.0332 C4H5O+ 1 69.0335 -4.6 + 69.0695 C5H9+ 1 69.0699 -4.94 + 70.0648 C4H8N+ 1 70.0651 -4.56 + 72.0805 C4H10N+ 1 72.0808 -4.02 + 77.0382 C6H5+ 1 77.0386 -4.24 + 79.054 C6H7+ 1 79.0542 -2.92 + 80.0492 C5H6N+ 1 80.0495 -3.4 + 81.057 C5H7N+ 1 81.0573 -3.15 + 81.0697 C6H9+ 1 81.0699 -2.62 + 82.0649 C5H8N+ 1 82.0651 -2.82 + 83.0853 C6H11+ 1 83.0855 -2.8 + 84.0805 C5H10N+ 1 84.0808 -2.91 + 86.0962 C5H12N+ 1 86.0964 -3 + 91.054 C7H7+ 1 91.0542 -2.31 + 94.0649 C6H8N+ 1 94.0651 -2.32 + 95.0727 C6H9N+ 1 95.073 -2.39 + 96.0806 C6H10N+ 1 96.0808 -2.31 + 97.0282 C5H5O2+ 1 97.0284 -2.46 + 105.0332 C7H5O+ 1 105.0335 -2.38 + 107.0489 C7H7O+ 1 107.0491 -2.49 + 108.0805 C7H10N+ 1 108.0808 -2.59 + 109.0883 C7H11N+ 1 109.0886 -3.13 + 113.0236 C5H5O3+ 1 113.0233 2.11 + 117.0697 C9H9+ 1 117.0699 -1.64 + 121.0647 C8H9O+ 1 121.0648 -1.01 + 122.0961 C8H12N+ 1 122.0964 -2.37 + 124.1118 C8H14N+ 1 124.1121 -2.22 + 125.1196 C8H15N+ 1 125.1199 -2.45 + 128.0616 C10H8+ 1 128.0621 -3.56 + 129.0695 C10H9+ 1 129.0699 -2.58 + 142.1223 C8H16NO+ 1 142.1226 -2.4 + 143.0853 C11H11+ 1 143.0855 -1.73 + 157.0645 C11H9O+ 1 157.0648 -1.8 + 171.1164 C13H15+ 1 171.1168 -2.45 + 173.0592 C11H9O2+ 1 173.0597 -2.66 + 181.1013 C14H13+ 1 181.1012 0.86 + 189.1269 C13H17O+ 1 189.1274 -2.43 + 199.1115 C14H15O+ 1 199.1117 -1.21 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 68.0492 711524.6 126 + 69.0332 868460.2 154 + 69.0695 134958.9 24 + 70.0648 136359.9 24 + 72.0805 4289648.5 763 + 77.0382 88017.8 15 + 79.054 735627.6 130 + 80.0492 156730.3 27 + 81.057 216403.9 38 + 81.0697 258343.8 45 + 82.0649 466042.3 82 + 83.0853 280643 49 + 84.0805 63188.7 11 + 86.0962 138664.9 24 + 91.054 795182.7 141 + 94.0649 701284.9 124 + 95.0727 209988.7 37 + 96.0806 667153.8 118 + 97.0282 1867864.1 332 + 105.0332 2621274.5 466 + 107.0489 1819780 323 + 108.0805 297856 52 + 109.0883 225675 40 + 113.0236 59044.9 10 + 117.0697 115438.6 20 + 121.0647 47535.9 8 + 122.0961 134939.3 24 + 124.1118 303486.6 53 + 125.1196 58520.2 10 + 128.0616 74101.4 13 + 129.0695 750874 133 + 142.1223 5616399.5 999 + 143.0853 144484.1 25 + 157.0645 105024.8 18 + 171.1164 523057.3 93 + 173.0592 50513.5 8 + 181.1013 36048.8 6 + 189.1269 642296.5 114 + 199.1115 163053.5 29 +// diff --git a/UFZ/MSBNK-UFZ-WANA2412213166PH.txt b/UFZ/MSBNK-UFZ-WANA2412213166PH.txt new file mode 100644 index 00000000000..d04677100a6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2412213166PH.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-UFZ-WANA2412213166PH +RECORD_TITLE: Oxybutynin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Oxybutynin +CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H31NO3 +CH$EXACT_MASS: 357.230393852 +CH$SMILES: CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 +CH$LINK: CAS 5633-20-5 +CH$LINK: CHEBI 7856 +CH$LINK: KEGG D00465 +CH$LINK: PUBCHEM CID:4634 +CH$LINK: INCHIKEY XIQVNETUBQGFHX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4473 +CH$LINK: COMPTOX DTXSID0023406 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.083 min +MS$FOCUSED_ION: BASE_PEAK 358.2377 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.2377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 59476636 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05fu-9800000000-6fb0ff2fc23b8b75bbfd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0804 C4H10N+ 1 72.0808 -4.77 + 74.0961 C4H12N+ 1 74.0964 -3.75 + 77.0382 C6H5+ 1 77.0386 -4.37 + 79.0539 C6H7+ 1 79.0542 -3.93 + 80.0492 C5H6N+ 1 80.0495 -4.02 + 81.057 C5H7N+ 1 81.0573 -4.04 + 81.0696 C6H9+ 1 81.0699 -3.33 + 82.0648 C5H8N+ 1 82.0651 -4.17 + 83.0853 C6H11+ 1 83.0855 -2.95 + 86.0961 C5H12N+ 1 86.0964 -4.14 + 91.0539 C7H7+ 1 91.0542 -3.33 + 93.0697 C7H9+ 1 93.0699 -1.72 + 94.0648 C6H8N+ 1 94.0651 -3.55 + 95.0487 C6H7O+ 1 95.0491 -4.26 + 95.0725 C6H9N+ 1 95.073 -4.64 + 96.0805 C6H10N+ 1 96.0808 -3.1 + 97.0281 C5H5O2+ 1 97.0284 -3.39 + 105.0331 C7H5O+ 1 105.0335 -3.34 + 107.0488 C7H7O+ 1 107.0491 -3.14 + 108.0805 C7H10N+ 1 108.0808 -2.67 + 109.0883 C7H11N+ 1 109.0886 -2.72 + 115.0538 C9H7+ 1 115.0542 -3.85 + 117.0694 C9H9+ 1 117.0699 -3.98 + 121.0645 C8H9O+ 1 121.0648 -2.02 + 122.0963 C8H12N+ 1 122.0964 -0.99 + 129.0695 C10H9+ 1 129.0699 -3.28 + 141.0695 C11H9+ 1 141.0699 -2.48 + 142.1222 C8H16NO+ 1 142.1226 -2.91 + 143.0851 C11H11+ 1 143.0855 -2.89 + 157.0648 C11H9O+ 1 157.0648 -0.13 + 171.1164 C13H15+ 1 171.1168 -2.37 + 189.1269 C13H17O+ 1 189.1274 -2.38 + 199.1113 C14H15O+ 1 199.1117 -1.98 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 72.0804 3568310 999 + 74.0961 73956.9 20 + 77.0382 73679.2 20 + 79.0539 590648.5 165 + 80.0492 127885.4 35 + 81.057 161106 45 + 81.0696 140318 39 + 82.0648 142014.7 39 + 83.0853 145911.1 40 + 86.0961 90392.9 25 + 91.0539 709474.6 198 + 93.0697 45487.3 12 + 94.0648 434637.5 121 + 95.0487 27836.8 7 + 95.0725 77064.1 21 + 96.0805 253715.1 71 + 97.0281 649038.5 181 + 105.0331 1603215.5 448 + 107.0488 1443633.6 404 + 108.0805 202171.2 56 + 109.0883 66842.2 18 + 115.0538 43681.4 12 + 117.0694 95262.1 26 + 121.0645 36608.1 10 + 122.0963 26467.1 7 + 129.0695 549665.9 153 + 141.0695 30978.6 8 + 142.1222 2416637.2 676 + 143.0851 105212.8 29 + 157.0648 51691.5 14 + 171.1164 185452.5 51 + 189.1269 128835.5 36 + 199.1113 35606 9 +// diff --git a/UFZ/MSBNK-UFZ-WANA2412237762PH.txt b/UFZ/MSBNK-UFZ-WANA2412237762PH.txt new file mode 100644 index 00000000000..20e20a341c7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2412237762PH.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-UFZ-WANA2412237762PH +RECORD_TITLE: Oxybutynin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Oxybutynin +CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H31NO3 +CH$EXACT_MASS: 357.230393852 +CH$SMILES: CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 +CH$LINK: CAS 5633-20-5 +CH$LINK: CHEBI 7856 +CH$LINK: KEGG D00465 +CH$LINK: PUBCHEM CID:4634 +CH$LINK: INCHIKEY XIQVNETUBQGFHX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4473 +CH$LINK: COMPTOX DTXSID0023406 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.083 min +MS$FOCUSED_ION: BASE_PEAK 358.2377 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.2377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 59476636 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05fu-9600000000-2e691b9ae698c1e83000 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0804 C4H10N+ 1 72.0808 -4.56 + 74.0962 C4H12N+ 1 74.0964 -3.54 + 77.0383 C6H5+ 1 77.0386 -4.17 + 79.0539 C6H7+ 1 79.0542 -3.54 + 80.0492 C5H6N+ 1 80.0495 -3.54 + 81.057 C5H7N+ 1 81.0573 -3.2 + 81.0696 C6H9+ 1 81.0699 -3.8 + 83.0853 C6H11+ 1 83.0855 -2.21 + 86.0961 C5H12N+ 1 86.0964 -3.34 + 91.054 C7H7+ 1 91.0542 -3 + 93.0696 C7H9+ 1 93.0699 -3.2 + 94.0649 C6H8N+ 1 94.0651 -2.9 + 95.0726 C6H9N+ 1 95.073 -3.92 + 96.0805 C6H10N+ 1 96.0808 -2.7 + 97.0281 C5H5O2+ 1 97.0284 -3.39 + 105.0332 C7H5O+ 1 105.0335 -3.12 + 107.0488 C7H7O+ 1 107.0491 -3.07 + 108.0805 C7H10N+ 1 108.0808 -2.53 + 117.0694 C9H9+ 1 117.0699 -4.43 + 128.0618 C10H8+ 1 128.0621 -2.23 + 129.0695 C10H9+ 1 129.0699 -3.04 + 141.0696 C11H9+ 1 141.0699 -1.94 + 142.1223 C8H16NO+ 1 142.1226 -2.7 + 143.0851 C11H11+ 1 143.0855 -3.21 + 157.0643 C11H9O+ 1 157.0648 -3.24 + 171.1165 C13H15+ 1 171.1168 -1.75 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 72.0804 2406452.8 999 + 74.0962 70142.4 29 + 77.0383 84305.4 34 + 79.0539 528615.4 219 + 80.0492 92757.7 38 + 81.057 111657.6 46 + 81.0696 86220.5 35 + 83.0853 80225.9 33 + 86.0961 80081.1 33 + 91.054 530705.8 220 + 93.0696 34349.6 14 + 94.0649 226831 94 + 95.0726 27928.9 11 + 96.0805 69692.9 28 + 97.0281 191178.2 79 + 105.0332 897407.1 372 + 107.0488 772039 320 + 108.0805 129308.5 53 + 117.0694 74473.2 30 + 128.0618 55616.7 23 + 129.0695 331009.1 137 + 141.0696 27386.7 11 + 142.1223 826716.7 343 + 143.0851 62250.5 25 + 157.0643 23966.3 9 + 171.1165 45065.6 18 +// diff --git a/UFZ/MSBNK-UFZ-WANA241225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA241225AF82PH.txt new file mode 100644 index 00000000000..92a996f812d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA241225AF82PH.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-UFZ-WANA241225AF82PH +RECORD_TITLE: Oxybutynin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Oxybutynin +CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C22H31NO3 +CH$EXACT_MASS: 357.230393852 +CH$SMILES: CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3 +CH$LINK: CAS 5633-20-5 +CH$LINK: CHEBI 7856 +CH$LINK: KEGG D00465 +CH$LINK: PUBCHEM CID:4634 +CH$LINK: INCHIKEY XIQVNETUBQGFHX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4473 +CH$LINK: COMPTOX DTXSID0023406 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.083 min +MS$FOCUSED_ION: BASE_PEAK 358.2377 +MS$FOCUSED_ION: PRECURSOR_M/Z 358.2377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 59476636 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a6u-8900000000-71da38d1cc1c4cbe1f50 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0382 C6H5+ 1 77.0386 -4.27 + 79.0539 C6H7+ 1 79.0542 -4.12 + 80.0491 C5H6N+ 1 80.0495 -4.3 + 81.057 C5H7N+ 1 81.0573 -3.29 + 81.0696 C6H9+ 1 81.0699 -3.8 + 82.0649 C5H8N+ 1 82.0651 -2.4 + 83.0852 C6H11+ 1 83.0855 -3.87 + 86.0961 C5H12N+ 1 86.0964 -3.78 + 91.0539 C7H7+ 1 91.0542 -3.58 + 93.0697 C7H9+ 1 93.0699 -1.56 + 94.0648 C6H8N+ 1 94.0651 -3.63 + 95.0489 C6H7O+ 1 95.0491 -2.74 + 96.0805 C6H10N+ 1 96.0808 -2.94 + 97.028 C5H5O2+ 1 97.0284 -3.95 + 105.0331 C7H5O+ 1 105.0335 -3.56 + 107.0488 C7H7O+ 1 107.0491 -3.42 + 108.0804 C7H10N+ 1 108.0808 -3.31 + 115.0538 C9H7+ 1 115.0542 -3.45 + 117.0695 C9H9+ 1 117.0699 -3.26 + 121.0645 C8H9O+ 1 121.0648 -2.21 + 128.0616 C10H8+ 1 128.0621 -3.42 + 129.0694 C10H9+ 1 129.0699 -3.63 + 141.0696 C11H9+ 1 141.0699 -1.83 + 142.1222 C8H16NO+ 1 142.1226 -3.24 + 143.085 C11H11+ 1 143.0855 -3.53 + 165.0691 C13H9+ 1 165.0699 -4.52 + 171.117 C13H15+ 1 171.1168 0.93 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 77.0382 67333.2 190 + 79.0539 349429 990 + 80.0491 55011.8 156 + 81.057 45871.8 130 + 81.0696 23274.3 66 + 82.0649 17445.7 49 + 83.0852 31475.9 89 + 86.0961 31429.8 89 + 91.0539 267868.5 759 + 93.0697 13848.9 39 + 94.0648 96729.5 274 + 95.0489 18661.7 52 + 96.0805 17429.4 49 + 97.028 41898.9 118 + 105.0331 352252.5 999 + 107.0488 265695.8 753 + 108.0804 43422.1 123 + 115.0538 21384.8 60 + 117.0695 38975.9 110 + 121.0645 6919.2 19 + 128.0616 37964.3 107 + 129.0694 158298.5 448 + 141.0696 6898.6 19 + 142.1222 151761.7 430 + 143.085 19890.3 56 + 165.0691 6168.6 17 + 171.117 7416.3 21 +// diff --git a/UFZ/MSBNK-UFZ-WANA2413213166PH.txt b/UFZ/MSBNK-UFZ-WANA2413213166PH.txt new file mode 100644 index 00000000000..d2d1f431b66 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2413213166PH.txt @@ -0,0 +1,139 @@ +ACCESSION: MSBNK-UFZ-WANA2413213166PH +RECORD_TITLE: Nitrendipin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Nitrendipin +CH$NAME: Nitrendipine +CH$NAME: 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H20N2O6 +CH$EXACT_MASS: 360.13213636 +CH$SMILES: CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC +CH$IUPAC: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 +CH$LINK: CAS 39562-70-4 +CH$LINK: CHEBI 7582 +CH$LINK: KEGG D00629 +CH$LINK: PUBCHEM CID:4507 +CH$LINK: INCHIKEY PVHUJELLJLJGLN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4351 +CH$LINK: COMPTOX DTXSID0023373 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.618 min +MS$FOCUSED_ION: BASE_PEAK 361.1392 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.1394 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7123431.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0api-1940000000-5e0078838b7e28e37e74 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0178 C4H3O+ 1 67.0178 -1.32 + 84.0444 C4H6NO+ 1 84.0444 0.22 + 85.0284 C4H5O2+ 1 85.0284 -0.43 + 99.0441 C5H7O2+ 1 99.0441 0.12 + 106.0652 C7H8N+ 1 106.0651 0.3 + 115.0543 C9H7+ 1 115.0542 1.06 + 118.0416 C8H6O+ 1 118.0413 2.59 + 128.0621 C10H8+ 1 128.0621 0.03 + 134.06 C8H8NO+ 1 134.06 -0.43 + 139.0541 C11H7+ 1 139.0542 -0.64 + 140.0622 C11H8+ 1 140.0621 0.88 + 140.0706 C7H10NO2+ 1 140.0706 0.28 + 141.0698 C11H9+ 1 141.0699 -0.21 + 142.0412 C10H6O+ 1 142.0413 -1.12 + 152.0624 C12H8+ 1 152.0621 2.46 + 152.0707 C8H10NO2+ 1 152.0706 0.7 + 153.07 C12H9+ 1 153.0699 0.64 + 154.0413 C11H6O+ 1 154.0413 -0.01 + 154.0651 C11H8N+ 1 154.0651 -0.35 + 155.0493 C11H7O+ 1 155.0491 1.06 + 165.0701 C13H9+ 1 165.0699 1.12 + 166.0652 C12H8N+ 1 166.0651 0.67 + 166.0863 C9H12NO2+ 1 166.0863 0.42 + 167.0732 C12H9N+ 1 167.073 1.22 + 168.057 C12H8O+ 1 168.057 -0.02 + 168.0809 C12H10N+ 1 168.0808 0.49 + 169.0887 C12H11N+ 1 169.0886 0.49 + 180.0808 C13H10N+ 1 180.0808 0.31 + 181.0886 C13H11N+ 1 181.0886 0.14 + 182.0965 C13H12N+ 1 182.0964 0.14 + 183.0679 C12H9NO+ 1 183.0679 0.28 + 183.1042 C13H13N+ 1 183.1043 -0.43 + 186.0549 C11H8NO2+ 1 186.055 -0.48 + 194.0605 C13H8NO+ 1 194.06 2.2 + 195.0679 C13H9NO+ 1 195.0679 0.08 + 196.0755 C13H10NO+ 1 196.0757 -0.77 + 197.0839 C13H11NO+ 1 197.0835 1.95 + 200.0343 C11H6NO3+ 1 200.0342 0.58 + 208.0756 C14H10NO+ 1 208.0757 -0.2 + 209.0835 C14H11NO+ 1 209.0835 -0.12 + 210.0913 C14H12NO+ 1 210.0913 -0.19 + 211.0993 C14H13NO+ 1 211.0992 0.62 + 226.0862 C14H12NO2+ 1 226.0863 -0.43 + 227.0815 C13H11N2O2+ 1 227.0815 -0.08 + 227.0941 C14H13NO2+ 1 227.0941 0.04 + 255.0765 C14H11N2O3+ 1 255.0764 0.37 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 67.0178 7880.3 148 + 84.0444 9188.7 172 + 85.0284 9458.6 177 + 99.0441 28502.1 536 + 106.0652 6001.6 112 + 115.0543 2639.9 49 + 118.0416 2010.7 37 + 128.0621 6604 124 + 134.06 11314.4 212 + 139.0541 3009.7 56 + 140.0622 9386.7 176 + 140.0706 6025.8 113 + 141.0698 5350.1 100 + 142.0412 1241.7 23 + 152.0624 1542.9 29 + 152.0707 3685.2 69 + 153.07 3556.2 66 + 154.0413 7715.6 145 + 154.0651 2989.7 56 + 155.0493 5384.7 101 + 165.0701 4413.5 83 + 166.0652 3381.7 63 + 166.0863 33339 627 + 167.0732 8258.9 155 + 168.057 15419.5 290 + 168.0809 9780 183 + 169.0887 4038.7 75 + 180.0808 22902.4 430 + 181.0886 25188.6 473 + 182.0965 18578.9 349 + 183.0679 2301 43 + 183.1042 8221.1 154 + 186.0549 7805 146 + 194.0605 2324.2 43 + 195.0679 7259.5 136 + 196.0755 6707.2 126 + 197.0839 4232.9 79 + 200.0343 9019.2 169 + 208.0756 13936.6 262 + 209.0835 53099.7 999 + 210.0913 20641.7 388 + 211.0993 7033.8 132 + 226.0862 4385.9 82 + 227.0815 12546 236 + 227.0941 6062.2 114 + 255.0765 9239.7 173 +// diff --git a/UFZ/MSBNK-UFZ-WANA2413237762PH.txt b/UFZ/MSBNK-UFZ-WANA2413237762PH.txt new file mode 100644 index 00000000000..e48de199268 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2413237762PH.txt @@ -0,0 +1,139 @@ +ACCESSION: MSBNK-UFZ-WANA2413237762PH +RECORD_TITLE: Nitrendipin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Nitrendipin +CH$NAME: Nitrendipine +CH$NAME: 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H20N2O6 +CH$EXACT_MASS: 360.13213636 +CH$SMILES: CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC +CH$IUPAC: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 +CH$LINK: CAS 39562-70-4 +CH$LINK: CHEBI 7582 +CH$LINK: KEGG D00629 +CH$LINK: PUBCHEM CID:4507 +CH$LINK: INCHIKEY PVHUJELLJLJGLN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4351 +CH$LINK: COMPTOX DTXSID0023373 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.618 min +MS$FOCUSED_ION: BASE_PEAK 361.1392 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.1394 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7123431.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-053r-1920000000-d2ea6b4be73675749bb0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0178 C4H3O+ 1 67.0178 -1.32 + 84.0444 C4H6NO+ 1 84.0444 0.5 + 85.0285 C4H5O2+ 1 85.0284 1.19 + 99.0441 C5H7O2+ 1 99.0441 0.35 + 106.0651 C7H8N+ 1 106.0651 -0.27 + 115.0545 C9H7+ 1 115.0542 2.52 + 118.0412 C8H6O+ 1 118.0413 -1.22 + 128.0621 C10H8+ 1 128.0621 0.51 + 134.0601 C8H8NO+ 1 134.06 0.14 + 139.0541 C11H7+ 1 139.0542 -0.75 + 140.0621 C11H8+ 1 140.0621 0.34 + 140.0705 C7H10NO2+ 1 140.0706 -0.7 + 141.0696 C11H9+ 1 141.0699 -1.62 + 142.0415 C10H6O+ 1 142.0413 1.35 + 152.0619 C12H8+ 1 152.0621 -0.85 + 152.0713 C8H10NO2+ 1 152.0706 4.61 + 153.0699 C12H9+ 1 153.0699 -0.16 + 154.0413 C11H6O+ 1 154.0413 0.19 + 154.0655 C11H8N+ 1 154.0651 2.33 + 155.0487 C11H7O+ 1 155.0491 -2.88 + 155.0606 C10H7N2+ 1 155.0604 1.53 + 165.0697 C13H9+ 1 165.0699 -0.92 + 166.0648 C12H8N+ 1 166.0651 -1.9 + 166.0863 C9H12NO2+ 1 166.0863 0.42 + 167.0732 C12H9N+ 1 167.073 1.31 + 168.0572 C12H8O+ 1 168.057 1.16 + 168.0809 C12H10N+ 1 168.0808 0.95 + 169.0888 C12H11N+ 1 169.0886 1.13 + 180.0808 C13H10N+ 1 180.0808 0.39 + 181.0885 C13H11N+ 1 181.0886 -0.28 + 182.0965 C13H12N+ 1 182.0964 0.39 + 183.0681 C12H9NO+ 1 183.0679 1.2 + 183.1047 C13H13N+ 1 183.1043 2.23 + 186.055 C11H8NO2+ 1 186.055 0.01 + 194.0605 C13H8NO+ 1 194.06 2.43 + 195.0679 C13H9NO+ 1 195.0679 0.16 + 196.0753 C13H10NO+ 1 196.0757 -2.17 + 197.0837 C13H11NO+ 1 197.0835 0.94 + 200.0343 C11H6NO3+ 1 200.0342 0.58 + 208.0757 C14H10NO+ 1 208.0757 0.02 + 209.0835 C14H11NO+ 1 209.0835 -0.27 + 210.0913 C14H12NO+ 1 210.0913 -0.26 + 211.0989 C14H13NO+ 1 211.0992 -1.05 + 226.0862 C14H12NO2+ 1 226.0863 -0.16 + 227.0815 C13H11N2O2+ 1 227.0815 -0.08 + 227.0944 C14H13NO2+ 1 227.0941 1.46 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 67.0178 4159.6 237 + 84.0444 4178.7 238 + 85.0285 5233.9 298 + 99.0441 9897.3 564 + 106.0651 4421.5 252 + 115.0545 2078.2 118 + 118.0412 1280.9 73 + 128.0621 5136.3 292 + 134.0601 7441.6 424 + 139.0541 2879.6 164 + 140.0621 6740.4 384 + 140.0705 1977.2 112 + 141.0696 3439.8 196 + 142.0415 1337.2 76 + 152.0619 1664.3 94 + 152.0713 1435.9 81 + 153.0699 3064.4 174 + 154.0413 3136.7 178 + 154.0655 2103.8 119 + 155.0487 3486.2 198 + 155.0606 1400.1 79 + 165.0697 2665.8 152 + 166.0648 1961.8 111 + 166.0863 10297 587 + 167.0732 4438.5 253 + 168.0572 3677.3 209 + 168.0809 4198.4 239 + 169.0888 1215.2 69 + 180.0808 16400.5 935 + 181.0885 10440.6 595 + 182.0965 9483.5 540 + 183.0681 1657.2 94 + 183.1047 2710 154 + 186.055 2116 120 + 194.0605 1482.5 84 + 195.0679 3400.5 193 + 196.0753 3280.6 187 + 197.0837 1806.8 103 + 200.0343 1674.8 95 + 208.0757 6751.4 384 + 209.0835 17519.1 999 + 210.0913 7265.2 414 + 211.0989 1647 93 + 226.0862 1752.9 99 + 227.0815 1617.4 92 + 227.0944 1397.8 79 +// diff --git a/UFZ/MSBNK-UFZ-WANA241325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA241325AF82PH.txt new file mode 100644 index 00000000000..9e96e359b97 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA241325AF82PH.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-UFZ-WANA241325AF82PH +RECORD_TITLE: Nitrendipin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Nitrendipin +CH$NAME: Nitrendipine +CH$NAME: 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H20N2O6 +CH$EXACT_MASS: 360.13213636 +CH$SMILES: CCOC(=O)C1=C(C)NC(C)=C(C1C1=CC=CC(=C1)[N+]([O-])=O)C(=O)OC +CH$IUPAC: InChI=1S/C18H20N2O6/c1-5-26-18(22)15-11(3)19-10(2)14(17(21)25-4)16(15)12-7-6-8-13(9-12)20(23)24/h6-9,16,19H,5H2,1-4H3 +CH$LINK: CAS 39562-70-4 +CH$LINK: CHEBI 7582 +CH$LINK: KEGG D00629 +CH$LINK: PUBCHEM CID:4507 +CH$LINK: INCHIKEY PVHUJELLJLJGLN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4351 +CH$LINK: COMPTOX DTXSID0023373 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.618 min +MS$FOCUSED_ION: BASE_PEAK 361.1392 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.1394 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7123431.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-1910000000-a51d0f70d105baa290fa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0178 C4H3O+ 1 67.0178 -0.75 + 84.0444 C4H6NO+ 1 84.0444 -0.05 + 85.0283 C4H5O2+ 1 85.0284 -0.79 + 99.0439 C5H7O2+ 1 99.0441 -1.19 + 106.0651 C7H8N+ 1 106.0651 0.16 + 115.0542 C9H7+ 1 115.0542 -0.14 + 128.0621 C10H8+ 1 128.0621 0.03 + 134.0601 C8H8NO+ 1 134.06 0.71 + 139.054 C11H7+ 1 139.0542 -1.41 + 140.0622 C11H8+ 1 140.0621 1.1 + 141.0699 C11H9+ 1 141.0699 0.33 + 152.0624 C12H8+ 1 152.0621 2.06 + 154.0413 C11H6O+ 1 154.0413 -0.31 + 154.0653 C11H8N+ 1 154.0651 1.44 + 155.0491 C11H7O+ 1 155.0491 -0.22 + 155.061 C10H7N2+ 1 155.0604 3.99 + 165.07 C13H9+ 1 165.0699 0.56 + 166.0651 C12H8N+ 1 166.0651 0.03 + 166.0863 C9H12NO2+ 1 166.0863 0.15 + 167.0731 C12H9N+ 1 167.073 0.95 + 168.081 C12H10N+ 1 168.0808 1.13 + 180.0809 C13H10N+ 1 180.0808 0.73 + 181.0887 C13H11N+ 1 181.0886 0.73 + 182.0962 C13H12N+ 1 182.0964 -1.37 + 195.0682 C13H9NO+ 1 195.0679 1.49 + 208.0758 C14H10NO+ 1 208.0757 0.31 + 209.0833 C14H11NO+ 1 209.0835 -0.85 + 210.0912 C14H12NO+ 1 210.0913 -0.48 + 227.0934 C14H13NO2+ 1 227.0941 -2.98 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 67.0178 2685.3 309 + 84.0444 1543.5 177 + 85.0283 1493 172 + 99.0439 3110.9 358 + 106.0651 5032.1 580 + 115.0542 1931.9 222 + 128.0621 2801.9 323 + 134.0601 3542.5 408 + 139.054 2586.9 298 + 140.0622 4284.7 494 + 141.0699 2483.5 286 + 152.0624 940.2 108 + 154.0413 2296.6 264 + 154.0653 1421.5 163 + 155.0491 2445.6 281 + 155.061 1433.6 165 + 165.07 2311.1 266 + 166.0651 2507 289 + 166.0863 3690.4 425 + 167.0731 2676.7 308 + 168.081 3510.7 404 + 180.0809 8663.9 999 + 181.0887 5811.7 670 + 182.0962 3493.6 402 + 195.0682 1365.9 157 + 208.0758 2717.3 313 + 209.0833 4627.9 533 + 210.0912 2737.3 315 + 227.0934 975.4 112 +// diff --git a/UFZ/MSBNK-UFZ-WANA242801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA242801AD6CPH.txt new file mode 100644 index 00000000000..ee61004801c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA242801AD6CPH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA242801AD6CPH +RECORD_TITLE: Medroxyprogesteroneacetate; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Medroxyprogesteroneacetate +CH$NAME: Medroxyprogesterone acetate +CH$NAME: [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H34O4 +CH$EXACT_MASS: 386.245709568 +CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 +CH$IUPAC: InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1 +CH$LINK: CAS 71-58-9 +CH$LINK: CHEBI 6716 +CH$LINK: KEGG C08150 +CH$LINK: PUBCHEM CID:6279 +CH$LINK: INCHIKEY PSGAAPLEWMOORI-PEINSRQWSA-N +CH$LINK: CHEMSPIDER 6043 +CH$LINK: COMPTOX DTXSID0025527 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.421 min +MS$FOCUSED_ION: BASE_PEAK 315.2317 +MS$FOCUSED_ION: PRECURSOR_M/Z 387.253 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10381708 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0009000000-c4e78e6d478340406892 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 327.2312 C22H31O2+ 1 327.2319 -1.95 + 387.252 C24H35O4+ 1 387.253 -2.47 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 327.2312 10760.9 127 + 387.252 84552.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA242803B085PH.txt b/UFZ/MSBNK-UFZ-WANA242803B085PH.txt new file mode 100644 index 00000000000..543774bdddc --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA242803B085PH.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-UFZ-WANA242803B085PH +RECORD_TITLE: Medroxyprogesteroneacetate; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Medroxyprogesteroneacetate +CH$NAME: Medroxyprogesterone acetate +CH$NAME: [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H34O4 +CH$EXACT_MASS: 386.245709568 +CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 +CH$IUPAC: InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1 +CH$LINK: CAS 71-58-9 +CH$LINK: CHEBI 6716 +CH$LINK: KEGG C08150 +CH$LINK: PUBCHEM CID:6279 +CH$LINK: INCHIKEY PSGAAPLEWMOORI-PEINSRQWSA-N +CH$LINK: CHEMSPIDER 6043 +CH$LINK: COMPTOX DTXSID0025527 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.421 min +MS$FOCUSED_ION: BASE_PEAK 315.2317 +MS$FOCUSED_ION: PRECURSOR_M/Z 387.253 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10381708 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-002r-0029000000-3614452afaebcde481a1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0648 C6H9O+ 1 97.0648 0.4 + 111.0805 C7H11O+ 1 111.0804 0.28 + 123.0805 C8H11O+ 1 123.0804 0.35 + 137.0959 C9H13O+ 1 137.0961 -1.38 + 145.1012 C11H13+ 1 145.1012 -0.02 + 171.1165 C13H15+ 1 171.1168 -2.09 + 173.1323 C13H17+ 1 173.1325 -1.26 + 175.148 C13H19+ 1 175.1481 -0.97 + 205.1587 C14H21O+ 1 205.1587 -0.19 + 231.1749 C16H23O+ 1 231.1743 2.57 + 245.1894 C17H25O+ 1 245.19 -2.38 + 257.1536 C17H21O2+ 1 257.1536 0.09 + 267.2108 C20H27+ 1 267.2107 0.33 + 283.2055 C20H27O+ 1 283.2056 -0.59 + 285.2211 C20H29O+ 1 285.2213 -0.69 + 309.2209 C22H29O+ 1 309.2213 -1.34 + 327.2316 C22H31O2+ 1 327.2319 -0.93 + 387.2526 C24H35O4+ 1 387.253 -0.89 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 97.0648 5296.2 42 + 111.0805 2154.6 17 + 123.0805 12884.9 103 + 137.0959 1990.6 15 + 145.1012 1440.9 11 + 171.1165 1301.2 10 + 173.1323 1720.5 13 + 175.148 2195.4 17 + 205.1587 6050.2 48 + 231.1749 1577.7 12 + 245.1894 1568.6 12 + 257.1536 3016.6 24 + 267.2108 6540.4 52 + 283.2055 3152.4 25 + 285.2211 35797 287 + 309.2209 8207.5 65 + 327.2316 124504.6 999 + 387.2526 120833.4 969 +// diff --git a/UFZ/MSBNK-UFZ-WANA242805070APH.txt b/UFZ/MSBNK-UFZ-WANA242805070APH.txt new file mode 100644 index 00000000000..39ee4913942 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA242805070APH.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-UFZ-WANA242805070APH +RECORD_TITLE: Medroxyprogesteroneacetate; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Medroxyprogesteroneacetate +CH$NAME: Medroxyprogesterone acetate +CH$NAME: [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H34O4 +CH$EXACT_MASS: 386.245709568 +CH$SMILES: C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)CC[C@@H]2[C@@]2(C)CCC(=O)C=C12 +CH$IUPAC: InChI=1S/C24H34O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h13-14,18-20H,6-12H2,1-5H3/t14-,18+,19-,20-,22+,23-,24-/m0/s1 +CH$LINK: CAS 71-58-9 +CH$LINK: CHEBI 6716 +CH$LINK: KEGG C08150 +CH$LINK: PUBCHEM CID:6279 +CH$LINK: INCHIKEY PSGAAPLEWMOORI-PEINSRQWSA-N +CH$LINK: CHEMSPIDER 6043 +CH$LINK: COMPTOX DTXSID0025527 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.421 min +MS$FOCUSED_ION: BASE_PEAK 315.2317 +MS$FOCUSED_ION: PRECURSOR_M/Z 387.253 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10381708 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-009i-1896000000-7ac30d5cf053ffd966b3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0649 C6H9O+ 1 97.0648 1.18 + 111.0807 C7H11O+ 1 111.0804 2.13 + 123.0806 C8H11O+ 1 123.0804 0.97 + 137.0963 C9H13O+ 1 137.0961 1.73 + 145.1015 C11H13+ 1 145.1012 2.09 + 147.1168 C11H15+ 1 147.1168 -0.04 + 171.1167 C13H15+ 1 171.1168 -0.49 + 173.1325 C13H17+ 1 173.1325 0.33 + 175.1116 C12H15O+ 1 175.1117 -0.66 + 175.1483 C13H19+ 1 175.1481 1.21 + 177.128 C12H17O+ 1 177.1274 3.24 + 187.111 C13H15O+ 1 187.1117 -3.8 + 187.1484 C14H19+ 1 187.1481 1.38 + 191.1428 C13H19O+ 1 191.143 -1.21 + 197.1325 C15H17+ 1 197.1325 0.06 + 199.148 C15H19+ 1 199.1481 -0.69 + 203.1433 C14H19O+ 1 203.143 1.06 + 205.1588 C14H21O+ 1 205.1587 0.7 + 215.1432 C15H19O+ 1 215.143 0.84 + 217.1586 C15H21O+ 1 217.1587 -0.43 + 225.1647 C17H21+ 1 225.1638 4.05 + 227.1797 C17H23+ 1 227.1794 1.14 + 245.1902 C17H25O+ 1 245.19 0.98 + 251.1786 C19H23+ 1 251.1794 -3.24 + 257.1537 C17H21O2+ 1 257.1536 0.45 + 267.211 C20H27+ 1 267.2107 0.9 + 283.206 C20H27O+ 1 283.2056 1.14 + 285.2213 C20H29O+ 1 285.2213 0.06 + 291.2096 C22H27+ 1 291.2107 -3.94 + 309.2212 C22H29O+ 1 309.2213 -0.36 + 327.2317 C22H31O2+ 1 327.2319 -0.46 + 345.2423 C22H33O3+ 1 345.2424 -0.44 + 387.2535 C24H35O4+ 1 387.253 1.24 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 97.0649 25238.2 398 + 111.0807 3131.2 49 + 123.0806 63191.3 999 + 137.0963 8272.9 130 + 145.1015 3830.9 60 + 147.1168 2495.2 39 + 171.1167 4022.8 63 + 173.1325 6742.1 106 + 175.1116 2139.9 33 + 175.1483 8226.4 130 + 177.128 1988.4 31 + 187.111 2201 34 + 187.1484 4367.2 69 + 191.1428 1637.3 25 + 197.1325 2118.8 33 + 199.148 2446.8 38 + 203.1433 2801 44 + 205.1588 11182.2 176 + 215.1432 3023.3 47 + 217.1586 3364.8 53 + 225.1647 2399.1 37 + 227.1797 2578.4 40 + 245.1902 2671.2 42 + 251.1786 1160.5 18 + 257.1537 9468.4 149 + 267.211 18589.7 293 + 283.206 8596.3 135 + 285.2213 61109.3 966 + 291.2096 2756.9 43 + 309.2212 17294.7 273 + 327.2317 62384.6 986 + 345.2423 1583.3 25 + 387.2535 18054 285 +// diff --git a/UFZ/MSBNK-UFZ-WANA242913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA242913D9F1PH.txt new file mode 100644 index 00000000000..e8da8bfff99 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA242913D9F1PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA242913D9F1PH +RECORD_TITLE: Megestrol-17-acetate; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Megestrol-17-acetate +CH$NAME: Megestrol acetate +CH$NAME: [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H32O4 +CH$EXACT_MASS: 384.230059504 +CH$SMILES: CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O +CH$IUPAC: InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1 +CH$LINK: CAS 595-33-5 +CH$LINK: CHEBI 6723 +CH$LINK: KEGG D00952 +CH$LINK: LIPIDMAPS LMST02030118 +CH$LINK: PUBCHEM CID:11683 +CH$LINK: INCHIKEY RQZAXGRLVPAYTJ-GQFGMJRRSA-N +CH$LINK: CHEMSPIDER 11192 +CH$LINK: COMPTOX DTXSID9040683 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.314 min +MS$FOCUSED_ION: BASE_PEAK 315.232 +MS$FOCUSED_ION: PRECURSOR_M/Z 385.2373 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15853760 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0090000000-06a88042e2fdd57bfda9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 223.1485 C17H19+ 1 223.1481 1.65 + 224.1561 C17H20+ 1 224.156 0.49 + 267.1753 C19H23O+ 1 267.1743 3.42 + 282.1979 C20H26O+ 1 282.1978 0.13 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 223.1485 1100.2 154 + 224.1561 7098.5 999 + 267.1753 2710.6 381 + 282.1979 3479.6 489 +// diff --git a/UFZ/MSBNK-UFZ-WANA2429155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2429155BE0PH.txt new file mode 100644 index 00000000000..d34cd16469a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2429155BE0PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA2429155BE0PH +RECORD_TITLE: Megestrol-17-acetate; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Megestrol-17-acetate +CH$NAME: Megestrol acetate +CH$NAME: [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H32O4 +CH$EXACT_MASS: 384.230059504 +CH$SMILES: CC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(C)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)=O +CH$IUPAC: InChI=1S/C24H32O4/c1-14-12-18-19(22(4)9-6-17(27)13-21(14)22)7-10-23(5)20(18)8-11-24(23,15(2)25)28-16(3)26/h12-13,18-20H,6-11H2,1-5H3/t18-,19+,20+,22-,23+,24+/m1/s1 +CH$LINK: CAS 595-33-5 +CH$LINK: CHEBI 6723 +CH$LINK: KEGG D00952 +CH$LINK: LIPIDMAPS LMST02030118 +CH$LINK: PUBCHEM CID:11683 +CH$LINK: INCHIKEY RQZAXGRLVPAYTJ-GQFGMJRRSA-N +CH$LINK: CHEMSPIDER 11192 +CH$LINK: COMPTOX DTXSID9040683 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-400 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.314 min +MS$FOCUSED_ION: BASE_PEAK 315.232 +MS$FOCUSED_ION: PRECURSOR_M/Z 385.2373 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15853760 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0090000000-df4780d7e5bbc9cf1efc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 224.1562 C17H20+ 1 224.156 1.04 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 224.1562 1285.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA243101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA243101AD6CPH.txt new file mode 100644 index 00000000000..01582f21298 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA243101AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA243101AD6CPH +RECORD_TITLE: 7-Amino-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 7-Amino-4-methylcoumarin +CH$NAME: 7-amino-4-methylchromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.063328528 +CH$SMILES: CC1=CC(=O)OC2=CC(N)=CC=C12 +CH$IUPAC: InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 +CH$LINK: CAS 26941-42-4 +CH$LINK: CHEBI 51771 +CH$LINK: KEGG C01386 +CH$LINK: PUBCHEM CID:92249 +CH$LINK: INCHIKEY GLNDAGDHSLMOKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 83285 +CH$LINK: COMPTOX DTXSID40885333 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-190 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.818 min +MS$FOCUSED_ION: BASE_PEAK 176.0712 +MS$FOCUSED_ION: PRECURSOR_M/Z 176.0706 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18931724 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0900000000-d07827f54b9762c6f46c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 176.0706 C10H10NO2+ 1 176.0706 0.2 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 176.0706 6416751.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA243103B085PH.txt b/UFZ/MSBNK-UFZ-WANA243103B085PH.txt new file mode 100644 index 00000000000..483e3047687 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA243103B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA243103B085PH +RECORD_TITLE: 7-Amino-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 7-Amino-4-methylcoumarin +CH$NAME: 7-amino-4-methylchromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.063328528 +CH$SMILES: CC1=CC(=O)OC2=CC(N)=CC=C12 +CH$IUPAC: InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 +CH$LINK: CAS 26941-42-4 +CH$LINK: CHEBI 51771 +CH$LINK: KEGG C01386 +CH$LINK: PUBCHEM CID:92249 +CH$LINK: INCHIKEY GLNDAGDHSLMOKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 83285 +CH$LINK: COMPTOX DTXSID40885333 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-190 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.818 min +MS$FOCUSED_ION: BASE_PEAK 176.0712 +MS$FOCUSED_ION: PRECURSOR_M/Z 176.0706 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18931724 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0900000000-d07827f54b9762c6f46c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 176.0706 C10H10NO2+ 1 176.0706 0.02 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 176.0706 6974445.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA243105070APH.txt b/UFZ/MSBNK-UFZ-WANA243105070APH.txt new file mode 100644 index 00000000000..3134fbcfa2a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA243105070APH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA243105070APH +RECORD_TITLE: 7-Amino-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 7-Amino-4-methylcoumarin +CH$NAME: 7-amino-4-methylchromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.063328528 +CH$SMILES: CC1=CC(=O)OC2=CC(N)=CC=C12 +CH$IUPAC: InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 +CH$LINK: CAS 26941-42-4 +CH$LINK: CHEBI 51771 +CH$LINK: KEGG C01386 +CH$LINK: PUBCHEM CID:92249 +CH$LINK: INCHIKEY GLNDAGDHSLMOKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 83285 +CH$LINK: COMPTOX DTXSID40885333 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-190 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.818 min +MS$FOCUSED_ION: BASE_PEAK 176.0712 +MS$FOCUSED_ION: PRECURSOR_M/Z 176.0706 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18931724 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0900000000-0b34402c95641bc0bec1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 132.0808 C9H10N+ 1 132.0808 0.39 + 176.0706 C10H10NO2+ 1 176.0706 0.11 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 132.0808 14508 2 + 176.0706 6429548.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA243111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA243111C9CFPH.txt new file mode 100644 index 00000000000..ecd99744396 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA243111C9CFPH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA243111C9CFPH +RECORD_TITLE: 7-Amino-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 7-Amino-4-methylcoumarin +CH$NAME: 7-amino-4-methylchromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.063328528 +CH$SMILES: CC1=CC(=O)OC2=CC(N)=CC=C12 +CH$IUPAC: InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 +CH$LINK: CAS 26941-42-4 +CH$LINK: CHEBI 51771 +CH$LINK: KEGG C01386 +CH$LINK: PUBCHEM CID:92249 +CH$LINK: INCHIKEY GLNDAGDHSLMOKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 83285 +CH$LINK: COMPTOX DTXSID40885333 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-190 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.817 min +MS$FOCUSED_ION: BASE_PEAK 176.0712 +MS$FOCUSED_ION: PRECURSOR_M/Z 176.0706 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25195214 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0900000000-c884a35ed8d4ea731c7e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0701 C8H9+ 1 105.0699 2.33 + 115.0543 C9H7+ 1 115.0542 0.64 + 117.0574 C8H7N+ 1 117.0573 1.18 + 120.0808 C8H10N+ 1 120.0808 -0.18 + 132.0808 C9H10N+ 1 132.0808 0.16 + 148.0757 C9H10NO+ 1 148.0757 -0.27 + 176.0706 C10H10NO2+ 1 176.0706 0.11 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 105.0701 19189.3 1 + 115.0543 57964.8 3 + 117.0574 113215.2 6 + 120.0808 165107.9 10 + 132.0808 279551.5 17 + 148.0757 106956.9 6 + 176.0706 16343852 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA243113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA243113D9F1PH.txt new file mode 100644 index 00000000000..5b0025bd1fa --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA243113D9F1PH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA243113D9F1PH +RECORD_TITLE: 7-Amino-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 7-Amino-4-methylcoumarin +CH$NAME: 7-amino-4-methylchromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.063328528 +CH$SMILES: CC1=CC(=O)OC2=CC(N)=CC=C12 +CH$IUPAC: InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 +CH$LINK: CAS 26941-42-4 +CH$LINK: CHEBI 51771 +CH$LINK: KEGG C01386 +CH$LINK: PUBCHEM CID:92249 +CH$LINK: INCHIKEY GLNDAGDHSLMOKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 83285 +CH$LINK: COMPTOX DTXSID40885333 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-190 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.817 min +MS$FOCUSED_ION: BASE_PEAK 176.0712 +MS$FOCUSED_ION: PRECURSOR_M/Z 176.0706 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25195214 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0900000000-400577f71780d291caff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0544 C7H7+ 1 91.0542 1.54 + 103.0543 C8H7+ 1 103.0542 0.54 + 105.0699 C8H9+ 1 105.0699 0.59 + 109.0648 C7H9O+ 1 109.0648 -0.28 + 115.0543 C9H7+ 1 115.0542 0.64 + 117.0574 C8H7N+ 1 117.0573 0.6 + 120.0808 C8H10N+ 1 120.0808 0.58 + 130.0652 C9H8N+ 1 130.0651 0.86 + 131.0493 C9H7O+ 1 131.0491 1.37 + 131.073 C9H9N+ 1 131.073 0.16 + 132.0809 C9H10N+ 1 132.0808 0.63 + 133.0522 C8H7NO+ 1 133.0522 0.11 + 134.06 C8H8NO+ 1 134.06 -0.46 + 148.0758 C9H10NO+ 1 148.0757 0.76 + 176.0707 C10H10NO2+ 1 176.0706 0.54 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 91.0544 14208.6 1 + 103.0543 45806 4 + 105.0699 93325.3 10 + 109.0648 19560.5 2 + 115.0543 203181.8 21 + 117.0574 393894.5 42 + 120.0808 847083.4 91 + 130.0652 100631.3 10 + 131.0493 38443.1 4 + 131.073 90240.3 9 + 132.0809 605183.1 65 + 133.0522 35174.9 3 + 134.06 15869.1 1 + 148.0758 355759.8 38 + 176.0707 9274916 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2431155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2431155BE0PH.txt new file mode 100644 index 00000000000..19a4c8659e9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2431155BE0PH.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-UFZ-WANA2431155BE0PH +RECORD_TITLE: 7-Amino-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 7-Amino-4-methylcoumarin +CH$NAME: 7-amino-4-methylchromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.063328528 +CH$SMILES: CC1=CC(=O)OC2=CC(N)=CC=C12 +CH$IUPAC: InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 +CH$LINK: CAS 26941-42-4 +CH$LINK: CHEBI 51771 +CH$LINK: KEGG C01386 +CH$LINK: PUBCHEM CID:92249 +CH$LINK: INCHIKEY GLNDAGDHSLMOKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 83285 +CH$LINK: COMPTOX DTXSID40885333 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-190 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.817 min +MS$FOCUSED_ION: BASE_PEAK 176.0712 +MS$FOCUSED_ION: PRECURSOR_M/Z 176.0706 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25195214 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0900000000-1a1161c82db5b9340656 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.013 C3H2NO+ 1 68.0131 -0.76 + 91.0544 C7H7+ 1 91.0542 1.88 + 103.0543 C8H7+ 1 103.0542 1.06 + 105.07 C8H9+ 1 105.0699 1.03 + 109.0649 C7H9O+ 1 109.0648 1.26 + 115.0544 C9H7+ 1 115.0542 1.11 + 117.0574 C8H7N+ 1 117.0573 1.05 + 120.0809 C8H10N+ 1 120.0808 0.9 + 130.0653 C9H8N+ 1 130.0651 1.22 + 131.0492 C9H7O+ 1 131.0491 0.79 + 131.0731 C9H9N+ 1 131.073 0.98 + 132.0809 C9H10N+ 1 132.0808 0.97 + 133.0523 C8H7NO+ 1 133.0522 0.8 + 133.0648 C9H9O+ 1 133.0648 0.21 + 134.0602 C8H8NO+ 1 134.06 1.36 + 136.0395 C7H6NO2+ 1 136.0393 1.63 + 148.0758 C9H10NO+ 1 148.0757 1.07 + 176.0708 C10H10NO2+ 1 176.0706 0.97 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 68.013 25641.9 3 + 91.0544 40860.3 5 + 103.0543 203767.7 29 + 105.07 238686.6 34 + 109.0649 30692.7 4 + 115.0544 497601.4 72 + 117.0574 870654.1 126 + 120.0809 2447250.2 354 + 130.0653 223546 32 + 131.0492 98796 14 + 131.0731 218785 31 + 132.0809 820383.6 118 + 133.0523 160194.1 23 + 133.0648 24838.7 3 + 134.0602 46885 6 + 136.0395 14864 2 + 148.0758 570518.6 82 + 176.0708 6895563 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2431213166PH.txt b/UFZ/MSBNK-UFZ-WANA2431213166PH.txt new file mode 100644 index 00000000000..08abb907d01 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2431213166PH.txt @@ -0,0 +1,126 @@ +ACCESSION: MSBNK-UFZ-WANA2431213166PH +RECORD_TITLE: 7-Amino-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 7-Amino-4-methylcoumarin +CH$NAME: 7-amino-4-methylchromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.063328528 +CH$SMILES: CC1=CC(=O)OC2=CC(N)=CC=C12 +CH$IUPAC: InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 +CH$LINK: CAS 26941-42-4 +CH$LINK: CHEBI 51771 +CH$LINK: KEGG C01386 +CH$LINK: PUBCHEM CID:92249 +CH$LINK: INCHIKEY GLNDAGDHSLMOKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 83285 +CH$LINK: COMPTOX DTXSID40885333 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-190 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.791 min +MS$FOCUSED_ION: BASE_PEAK 176.0712 +MS$FOCUSED_ION: PRECURSOR_M/Z 176.0706 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18525778 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00fr-0900000000-4dd9faeb48f33c4170ad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0336 C3H4N+ 1 54.0338 -4.53 + 67.0177 C4H3O+ 1 67.0178 -2.46 + 68.013 C3H2NO+ 1 68.0131 -1.88 + 77.0386 C6H5+ 1 77.0386 0.08 + 79.0542 C6H7+ 1 79.0542 -0.74 + 80.0495 C5H6N+ 1 80.0495 -0.01 + 81.0702 C6H9+ 1 81.0699 4.58 + 91.0542 C7H7+ 1 91.0542 0.02 + 92.0494 C6H6N+ 1 92.0495 -1.29 + 93.0573 C6H7N+ 1 93.0573 0.44 + 93.0699 C7H9+ 1 93.0699 0.08 + 94.0652 C6H8N+ 1 94.0651 0.34 + 95.0488 C6H7O+ 1 95.0491 -3.86 + 103.0542 C8H7+ 1 103.0542 0.22 + 104.0496 C7H6N+ 1 104.0495 1.2 + 105.0572 C7H7N+ 1 105.0573 -0.56 + 105.0699 C8H9+ 1 105.0699 -0.01 + 106.0651 C7H8N+ 1 106.0651 0.16 + 109.0648 C7H9O+ 1 109.0648 -0.15 + 110.0598 C6H8NO+ 1 110.06 -2.2 + 115.0543 C9H7+ 1 115.0542 0.39 + 116.062 C9H8+ 1 116.0621 -0.13 + 117.0573 C8H7N+ 1 117.0573 0.35 + 118.0651 C8H8N+ 1 118.0651 -0.11 + 119.0729 C8H9N+ 1 119.073 -0.18 + 120.0808 C8H10N+ 1 120.0808 0.01 + 121.0645 C8H9O+ 1 121.0648 -2.02 + 130.0651 C9H8N+ 1 130.0651 0.17 + 131.0491 C9H7O+ 1 131.0491 -0.25 + 131.0729 C9H9N+ 1 131.073 -0.06 + 132.0808 C9H10N+ 1 132.0808 0.06 + 133.0522 C8H7NO+ 1 133.0522 -0.33 + 133.0649 C9H9O+ 1 133.0648 0.8 + 134.0601 C8H8NO+ 1 134.06 0.25 + 136.0393 C7H6NO2+ 1 136.0393 -0.25 + 146.06 C9H8NO+ 1 146.06 -0.14 + 147.0679 C9H9NO+ 1 147.0679 0.38 + 148.0757 C9H10NO+ 1 148.0757 0.17 + 159.0434 C10H7O2+ 1 159.0441 -3.92 + 176.0706 C10H10NO2+ 1 176.0706 0.25 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 54.0336 18115.6 4 + 67.0177 12212.9 3 + 68.013 33816.9 9 + 77.0386 14946.7 4 + 79.0542 61954.6 16 + 80.0495 9734.1 2 + 81.0702 5376.7 1 + 91.0542 79758.2 21 + 92.0494 8319.3 2 + 93.0573 38985.7 10 + 93.0699 87369.2 23 + 94.0652 47689.6 12 + 95.0488 5812.4 1 + 103.0542 533919.6 144 + 104.0496 15081 4 + 105.0572 32539.6 8 + 105.0699 304038.1 82 + 106.0651 41552.5 11 + 109.0648 31261.8 8 + 110.0598 13877.4 3 + 115.0543 635878.6 171 + 116.062 16715.9 4 + 117.0573 1022030.2 275 + 118.0651 58106.2 15 + 119.0729 22823.2 6 + 120.0808 3700669.2 999 + 121.0645 15170.3 4 + 130.0651 299439.2 80 + 131.0491 137364 37 + 131.0729 309899 83 + 132.0808 585568.2 158 + 133.0522 331954.8 89 + 133.0649 27234.9 7 + 134.0601 62557.1 16 + 136.0393 33037.9 8 + 146.06 20591.7 5 + 147.0679 22061.1 5 + 148.0757 476087 128 + 159.0434 5706.9 1 + 176.0706 3542612.8 956 +// diff --git a/UFZ/MSBNK-UFZ-WANA2431237762PH.txt b/UFZ/MSBNK-UFZ-WANA2431237762PH.txt new file mode 100644 index 00000000000..32556d9d5ef --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2431237762PH.txt @@ -0,0 +1,124 @@ +ACCESSION: MSBNK-UFZ-WANA2431237762PH +RECORD_TITLE: 7-Amino-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 7-Amino-4-methylcoumarin +CH$NAME: 7-amino-4-methylchromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.063328528 +CH$SMILES: CC1=CC(=O)OC2=CC(N)=CC=C12 +CH$IUPAC: InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 +CH$LINK: CAS 26941-42-4 +CH$LINK: CHEBI 51771 +CH$LINK: KEGG C01386 +CH$LINK: PUBCHEM CID:92249 +CH$LINK: INCHIKEY GLNDAGDHSLMOKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 83285 +CH$LINK: COMPTOX DTXSID40885333 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-190 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.791 min +MS$FOCUSED_ION: BASE_PEAK 176.0712 +MS$FOCUSED_ION: PRECURSOR_M/Z 176.0706 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18525778 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-fcff36a39d012829f643 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0336 C3H4N+ 1 54.0338 -3.54 + 67.0178 C4H3O+ 1 67.0178 -0.3 + 67.0541 C5H7+ 1 67.0542 -1.68 + 68.013 C3H2NO+ 1 68.0131 -1.54 + 77.0386 C6H5+ 1 77.0386 -0.11 + 79.0542 C6H7+ 1 79.0542 0.13 + 80.0494 C5H6N+ 1 80.0495 -0.49 + 81.07 C6H9+ 1 81.0699 0.91 + 91.0543 C7H7+ 1 91.0542 0.94 + 92.0496 C6H6N+ 1 92.0495 0.95 + 93.0574 C6H7N+ 1 93.0573 1.18 + 93.0699 C7H9+ 1 93.0699 0.66 + 94.0652 C6H8N+ 1 94.0651 0.75 + 95.0491 C6H7O+ 1 95.0491 -0.01 + 103.0543 C8H7+ 1 103.0542 0.81 + 104.0495 C7H6N+ 1 104.0495 0.17 + 105.0574 C7H7N+ 1 105.0573 0.75 + 105.0699 C8H9+ 1 105.0699 0.65 + 106.0652 C7H8N+ 1 106.0651 1.1 + 109.0649 C7H9O+ 1 109.0648 1.18 + 110.0601 C6H8NO+ 1 110.06 0.5 + 115.0544 C9H7+ 1 115.0542 1.12 + 116.0623 C9H8+ 1 116.0621 1.71 + 117.0574 C8H7N+ 1 117.0573 1.07 + 118.0653 C8H8N+ 1 118.0651 1.06 + 119.0731 C8H9N+ 1 119.073 1.23 + 120.0808 C8H10N+ 1 120.0808 0.46 + 121.0648 C8H9O+ 1 121.0648 0.12 + 130.0653 C9H8N+ 1 130.0651 0.99 + 131.0492 C9H7O+ 1 131.0491 0.8 + 131.073 C9H9N+ 1 131.073 0.52 + 132.0809 C9H10N+ 1 132.0808 0.64 + 133.0523 C8H7NO+ 1 133.0522 0.36 + 134.0601 C8H8NO+ 1 134.06 0.25 + 136.0394 C7H6NO2+ 1 136.0393 0.98 + 146.0601 C9H8NO+ 1 146.06 0.38 + 147.068 C9H9NO+ 1 147.0679 0.79 + 148.0758 C9H10NO+ 1 148.0757 0.68 + 176.0708 C10H10NO2+ 1 176.0706 0.94 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 54.0336 18745.7 4 + 67.0178 10328.5 2 + 67.0541 9809.6 2 + 68.013 43851 10 + 77.0386 64747 15 + 79.0542 117442.5 28 + 80.0494 25295.9 6 + 81.07 10208.6 2 + 91.0543 137869.6 33 + 92.0496 23381.9 5 + 93.0574 100812.6 24 + 93.0699 195207.7 47 + 94.0652 109011.6 26 + 95.0491 9999.8 2 + 103.0543 1074640.4 258 + 104.0495 31307.3 7 + 105.0574 86451.7 20 + 105.0699 281619.7 67 + 106.0652 83446.3 20 + 109.0649 28190.3 6 + 110.0601 18143.1 4 + 115.0544 683918.5 164 + 116.0623 17637 4 + 117.0574 950838.1 229 + 118.0653 131020.5 31 + 119.0731 65399.5 15 + 120.0808 4145084 999 + 121.0648 21899.6 5 + 130.0653 343489.7 82 + 131.0492 148896.2 35 + 131.073 310983.6 74 + 132.0809 335610.6 80 + 133.0523 486338.9 117 + 134.0601 66166.6 15 + 136.0394 38101.6 9 + 146.0601 31115.4 7 + 147.068 35283.8 8 + 148.0758 344509.3 83 + 176.0708 1607593.6 387 +// diff --git a/UFZ/MSBNK-UFZ-WANA243125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA243125AF82PH.txt new file mode 100644 index 00000000000..6d6d9394c41 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA243125AF82PH.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-UFZ-WANA243125AF82PH +RECORD_TITLE: 7-Amino-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 7-Amino-4-methylcoumarin +CH$NAME: 7-amino-4-methylchromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H9NO2 +CH$EXACT_MASS: 175.063328528 +CH$SMILES: CC1=CC(=O)OC2=CC(N)=CC=C12 +CH$IUPAC: InChI=1S/C10H9NO2/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5H,11H2,1H3 +CH$LINK: CAS 26941-42-4 +CH$LINK: CHEBI 51771 +CH$LINK: KEGG C01386 +CH$LINK: PUBCHEM CID:92249 +CH$LINK: INCHIKEY GLNDAGDHSLMOKX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 83285 +CH$LINK: COMPTOX DTXSID40885333 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-190 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.791 min +MS$FOCUSED_ION: BASE_PEAK 176.0712 +MS$FOCUSED_ION: PRECURSOR_M/Z 176.0706 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18525778 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-1900000000-10dac2900c04f4609ed1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0541 C5H7+ 1 67.0542 -2.47 + 68.0129 C3H2NO+ 1 68.0131 -3.22 + 77.0385 C6H5+ 1 77.0386 -1.2 + 79.0541 C6H7+ 1 79.0542 -1.32 + 80.0494 C5H6N+ 1 80.0495 -1.06 + 91.0542 C7H7+ 1 91.0542 -0.57 + 92.0495 C6H6N+ 1 92.0495 -0.13 + 93.0572 C6H7N+ 1 93.0573 -0.62 + 93.0698 C7H9+ 1 93.0699 -0.49 + 94.0651 C6H8N+ 1 94.0651 -0.55 + 95.0491 C6H7O+ 1 95.0491 -0.41 + 103.0542 C8H7+ 1 103.0542 -0.52 + 104.0494 C7H6N+ 1 104.0495 -0.93 + 105.0572 C7H7N+ 1 105.0573 -0.92 + 105.0698 C8H9+ 1 105.0699 -0.81 + 106.0651 C7H8N+ 1 106.0651 -0.63 + 109.0649 C7H9O+ 1 109.0648 1.25 + 110.0597 C6H8NO+ 1 110.06 -3.45 + 115.0542 C9H7+ 1 115.0542 -0.47 + 116.0619 C9H8+ 1 116.0621 -1.18 + 117.0573 C8H7N+ 1 117.0573 -0.37 + 118.0651 C8H8N+ 1 118.0651 -0.5 + 119.0729 C8H9N+ 1 119.073 -0.24 + 120.0807 C8H10N+ 1 120.0808 -0.75 + 121.0646 C8H9O+ 1 121.0648 -1.7 + 130.065 C9H8N+ 1 130.0651 -0.77 + 131.049 C9H7O+ 1 131.0491 -0.71 + 131.0729 C9H9N+ 1 131.073 -0.76 + 132.0807 C9H10N+ 1 132.0808 -0.28 + 133.0521 C8H7NO+ 1 133.0522 -0.79 + 134.0599 C8H8NO+ 1 134.06 -0.89 + 136.039 C7H6NO2+ 1 136.0393 -2.49 + 146.06 C9H8NO+ 1 146.06 -0.35 + 147.0679 C9H9NO+ 1 147.0679 -0.04 + 148.0756 C9H10NO+ 1 148.0757 -0.66 + 176.0705 C10H10NO2+ 1 176.0706 -0.36 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 67.0541 23107.1 3 + 68.0129 108484.4 17 + 77.0385 232901.5 38 + 79.0541 283012.7 46 + 80.0494 72073.4 11 + 91.0542 356233.6 58 + 92.0495 87374.1 14 + 93.0572 353055.4 57 + 93.0698 443827.4 72 + 94.0651 283507.8 46 + 95.0491 53672.4 8 + 103.0542 2707414.5 441 + 104.0494 108922.4 17 + 105.0572 312472.2 51 + 105.0698 369537.2 60 + 106.0651 160546 26 + 109.0649 23537.7 3 + 110.0597 26619.9 4 + 115.0542 1004834.7 164 + 116.0619 20734.9 3 + 117.0573 1257450.5 205 + 118.0651 320046.3 52 + 119.0729 225366.7 36 + 120.0807 6119574 999 + 121.0646 46230.3 7 + 130.065 604239.1 98 + 131.049 203956.5 33 + 131.0729 396478 64 + 132.0807 234867 38 + 133.0521 912947.6 149 + 134.0599 63978.1 10 + 136.039 48058.3 7 + 146.06 60976.1 9 + 147.0679 69142.8 11 + 148.0756 269165.9 43 + 176.0705 936895.5 152 +// diff --git a/UFZ/MSBNK-UFZ-WANA243201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA243201AD6CPH.txt new file mode 100644 index 00000000000..c266001c2a1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA243201AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA243201AD6CPH +RECORD_TITLE: 2(4-morpholinyl)benzothiazole; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2(4-morpholinyl)benzothiazole +CH$NAME: 2-(4-Morpholinyl)benzothiazole +CH$NAME: 4-(1,3-benzothiazol-2-yl)morpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H12N2OS +CH$EXACT_MASS: 220.067034004 +CH$SMILES: C1CN(CCO1)C1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2 +CH$LINK: CAS 4225-26-7 +CH$LINK: CHEBI 181575 +CH$LINK: PUBCHEM CID:77901 +CH$LINK: INCHIKEY VVUVJGRVEYHIHC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 70292 +CH$LINK: COMPTOX DTXSID90891505 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.187 min +MS$FOCUSED_ION: BASE_PEAK 221.0751 +MS$FOCUSED_ION: PRECURSOR_M/Z 221.0743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 49239448 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0090000000-7de00a708c67c4068adf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 221.0743 C11H13N2OS+ 1 221.0743 -0.04 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 221.0743 12154018 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA243203B085PH.txt b/UFZ/MSBNK-UFZ-WANA243203B085PH.txt new file mode 100644 index 00000000000..9a938f7ac11 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA243203B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA243203B085PH +RECORD_TITLE: 2(4-morpholinyl)benzothiazole; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2(4-morpholinyl)benzothiazole +CH$NAME: 2-(4-Morpholinyl)benzothiazole +CH$NAME: 4-(1,3-benzothiazol-2-yl)morpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H12N2OS +CH$EXACT_MASS: 220.067034004 +CH$SMILES: C1CN(CCO1)C1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2 +CH$LINK: CAS 4225-26-7 +CH$LINK: CHEBI 181575 +CH$LINK: PUBCHEM CID:77901 +CH$LINK: INCHIKEY VVUVJGRVEYHIHC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 70292 +CH$LINK: COMPTOX DTXSID90891505 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.187 min +MS$FOCUSED_ION: BASE_PEAK 221.0751 +MS$FOCUSED_ION: PRECURSOR_M/Z 221.0743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 49239448 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0090000000-7de00a708c67c4068adf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 221.0743 C11H13N2OS+ 1 221.0743 0.03 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 221.0743 16282338 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA243205070APH.txt b/UFZ/MSBNK-UFZ-WANA243205070APH.txt new file mode 100644 index 00000000000..bf275b1d778 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA243205070APH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA243205070APH +RECORD_TITLE: 2(4-morpholinyl)benzothiazole; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2(4-morpholinyl)benzothiazole +CH$NAME: 2-(4-Morpholinyl)benzothiazole +CH$NAME: 4-(1,3-benzothiazol-2-yl)morpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H12N2OS +CH$EXACT_MASS: 220.067034004 +CH$SMILES: C1CN(CCO1)C1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2 +CH$LINK: CAS 4225-26-7 +CH$LINK: CHEBI 181575 +CH$LINK: PUBCHEM CID:77901 +CH$LINK: INCHIKEY VVUVJGRVEYHIHC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 70292 +CH$LINK: COMPTOX DTXSID90891505 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.187 min +MS$FOCUSED_ION: BASE_PEAK 221.0751 +MS$FOCUSED_ION: PRECURSOR_M/Z 221.0743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 49239448 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0090000000-77b248eb59a43af32680 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 177.0483 C9H9N2S+ 1 177.0481 1.41 + 221.0744 C11H13N2OS+ 1 221.0743 0.24 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 177.0483 36734.2 2 + 221.0744 15561288 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA243211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA243211C9CFPH.txt new file mode 100644 index 00000000000..48cd86214c6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA243211C9CFPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA243211C9CFPH +RECORD_TITLE: 2(4-morpholinyl)benzothiazole; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2(4-morpholinyl)benzothiazole +CH$NAME: 2-(4-Morpholinyl)benzothiazole +CH$NAME: 4-(1,3-benzothiazol-2-yl)morpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H12N2OS +CH$EXACT_MASS: 220.067034004 +CH$SMILES: C1CN(CCO1)C1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2 +CH$LINK: CAS 4225-26-7 +CH$LINK: CHEBI 181575 +CH$LINK: PUBCHEM CID:77901 +CH$LINK: INCHIKEY VVUVJGRVEYHIHC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 70292 +CH$LINK: COMPTOX DTXSID90891505 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.220 min +MS$FOCUSED_ION: BASE_PEAK 221.0749 +MS$FOCUSED_ION: PRECURSOR_M/Z 221.0743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 34178508 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0090000000-6fcdedc6c94519bb3741 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 136.0218 C7H6NS+ 1 136.0215 2.17 + 150.0373 C8H8NS+ 1 150.0372 0.38 + 177.0481 C9H9N2S+ 1 177.0481 -0.06 + 221.0743 C11H13N2OS+ 1 221.0743 -0.15 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 136.0218 30258.3 2 + 150.0373 30899.9 2 + 177.0481 483385.8 39 + 221.0743 12311304 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA243213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA243213D9F1PH.txt new file mode 100644 index 00000000000..94ef3020b28 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA243213D9F1PH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA243213D9F1PH +RECORD_TITLE: 2(4-morpholinyl)benzothiazole; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2(4-morpholinyl)benzothiazole +CH$NAME: 2-(4-Morpholinyl)benzothiazole +CH$NAME: 4-(1,3-benzothiazol-2-yl)morpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H12N2OS +CH$EXACT_MASS: 220.067034004 +CH$SMILES: C1CN(CCO1)C1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2 +CH$LINK: CAS 4225-26-7 +CH$LINK: CHEBI 181575 +CH$LINK: PUBCHEM CID:77901 +CH$LINK: INCHIKEY VVUVJGRVEYHIHC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 70292 +CH$LINK: COMPTOX DTXSID90891505 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.220 min +MS$FOCUSED_ION: BASE_PEAK 221.0749 +MS$FOCUSED_ION: PRECURSOR_M/Z 221.0743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 34178508 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0290000000-53ea0b954084832190cf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0109 C6H5S+ 1 109.0106 2.29 + 117.0574 C8H7N+ 1 117.0573 0.92 + 124.0216 C6H6NS+ 1 124.0215 0.24 + 136.0217 C7H6NS+ 1 136.0215 0.82 + 150.0373 C8H8NS+ 1 150.0372 0.68 + 175.0326 C9H7N2S+ 1 175.0324 0.88 + 177.0482 C9H9N2S+ 1 177.0481 0.46 + 203.0639 C11H11N2S+ 1 203.0637 0.65 + 219.0591 C11H11N2OS+ 1 219.0587 2.2 + 221.0744 C11H13N2OS+ 1 221.0743 0.41 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 109.0109 7566.6 1 + 117.0574 10973.2 1 + 124.0216 10416.8 1 + 136.0217 142737.6 19 + 150.0373 205660.7 28 + 175.0326 16262.1 2 + 177.0482 1548328.5 210 + 203.0639 31263.4 4 + 219.0591 22368.5 3 + 221.0744 7335342.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2432155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2432155BE0PH.txt new file mode 100644 index 00000000000..ce8fa9e109a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2432155BE0PH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA2432155BE0PH +RECORD_TITLE: 2(4-morpholinyl)benzothiazole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2(4-morpholinyl)benzothiazole +CH$NAME: 2-(4-Morpholinyl)benzothiazole +CH$NAME: 4-(1,3-benzothiazol-2-yl)morpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H12N2OS +CH$EXACT_MASS: 220.067034004 +CH$SMILES: C1CN(CCO1)C1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C11H12N2OS/c1-2-4-10-9(3-1)12-11(15-10)13-5-7-14-8-6-13/h1-4H,5-8H2 +CH$LINK: CAS 4225-26-7 +CH$LINK: CHEBI 181575 +CH$LINK: PUBCHEM CID:77901 +CH$LINK: INCHIKEY VVUVJGRVEYHIHC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 70292 +CH$LINK: COMPTOX DTXSID90891505 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-235 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.220 min +MS$FOCUSED_ION: BASE_PEAK 221.0749 +MS$FOCUSED_ION: PRECURSOR_M/Z 221.0743 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 34178508 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00fr-0790000000-f13d621656538f929e17 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0106 C6H5S+ 1 109.0106 -0.16 + 117.0573 C8H7N+ 1 117.0573 0.01 + 124.0216 C6H6NS+ 1 124.0215 0.36 + 136.0216 C7H6NS+ 1 136.0215 0.04 + 144.068 C9H8N2+ 1 144.0682 -1.68 + 150.0372 C8H8NS+ 1 150.0372 -0.13 + 160.0219 C9H6NS+ 1 160.0215 1.99 + 163.0325 C8H7N2S+ 1 163.0324 0.08 + 175.0325 C9H7N2S+ 1 175.0324 0.1 + 176.0406 C9H8N2S+ 1 176.0403 1.84 + 177.0481 C9H9N2S+ 1 177.0481 -0.15 + 189.0478 C10H9N2S+ 1 189.0481 -1.64 + 190.0558 C10H10N2S+ 1 190.0559 -0.58 + 193.0423 C9H9N2OS+ 1 193.043 -3.57 + 203.0637 C11H11N2S+ 1 203.0637 -0.18 + 219.059 C11H11N2OS+ 1 219.0587 1.71 + 221.0743 C11H13N2OS+ 1 221.0743 -0.08 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 109.0106 58803.7 13 + 117.0573 46375.2 10 + 124.0216 34782.8 7 + 136.0216 444313.7 100 + 144.068 13849.1 3 + 150.0372 666213.6 151 + 160.0219 9794.1 2 + 163.0325 6751.7 1 + 175.0325 52517.3 11 + 176.0406 24560.3 5 + 177.0481 2539535 577 + 189.0478 9372.9 2 + 190.0558 20912.3 4 + 193.0423 12531.7 2 + 203.0637 56310 12 + 219.059 36668.6 8 + 221.0743 4396198.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA243301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA243301AD6CPH.txt new file mode 100644 index 00000000000..ffab67f9df7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA243301AD6CPH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA243301AD6CPH +RECORD_TITLE: 2-Morpholinothiobenzothiazole; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Morpholinothiobenzothiazole +CH$NAME: 2-(Morpholinothio)benzothiazole +CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H12N2OS2 +CH$EXACT_MASS: 252.039105004 +CH$SMILES: C1CN(CCO1)SC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 +CH$LINK: CAS 102-77-2 +CH$LINK: PUBCHEM CID:7619 +CH$LINK: INCHIKEY MHKLKWCYGIBEQF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7337 +CH$LINK: COMPTOX DTXSID0021096 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.201 min +MS$FOCUSED_ION: BASE_PEAK 309.113 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0464 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16895788 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-d3d4fb2e74d0fc0d7522 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0599 C4H8NO+ 1 86.06 -1.6 + 220.0665 C11H12N2OS+ 1 220.0665 0.17 + 253.0463 C11H13N2OS2+ 1 253.0464 -0.25 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 86.0599 8099.3 3 + 220.0665 3067.3 1 + 253.0463 2366972.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA243303B085PH.txt b/UFZ/MSBNK-UFZ-WANA243303B085PH.txt new file mode 100644 index 00000000000..7734dfd4d18 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA243303B085PH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA243303B085PH +RECORD_TITLE: 2-Morpholinothiobenzothiazole; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Morpholinothiobenzothiazole +CH$NAME: 2-(Morpholinothio)benzothiazole +CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H12N2OS2 +CH$EXACT_MASS: 252.039105004 +CH$SMILES: C1CN(CCO1)SC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 +CH$LINK: CAS 102-77-2 +CH$LINK: PUBCHEM CID:7619 +CH$LINK: INCHIKEY MHKLKWCYGIBEQF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7337 +CH$LINK: COMPTOX DTXSID0021096 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.201 min +MS$FOCUSED_ION: BASE_PEAK 309.113 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0464 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16895788 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-e00ff483c2cc7dc15acf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.87 + 86.06 C4H8NO+ 1 86.06 -0.63 + 87.0678 C4H9NO+ 1 87.0679 -0.33 + 118.0321 C4H8NOS+ 1 118.0321 0.31 + 136.0216 C7H6NS+ 1 136.0215 0.25 + 165.9775 C7H4NS2+ 1 165.978 -2.76 + 167.9937 C7H6NS2+ 1 167.9936 0.66 + 220.0665 C11H12N2OS+ 1 220.0665 0.24 + 253.0464 C11H13N2OS2+ 1 253.0464 0.11 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 56.0493 3534.8 2 + 86.06 118466.9 69 + 87.0678 14997.2 8 + 118.0321 2340.4 1 + 136.0216 5988.2 3 + 165.9775 1779.7 1 + 167.9937 10334.1 6 + 220.0665 23345.7 13 + 253.0464 1707223.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA243305070APH.txt b/UFZ/MSBNK-UFZ-WANA243305070APH.txt new file mode 100644 index 00000000000..8d6a9774ef1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA243305070APH.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-UFZ-WANA243305070APH +RECORD_TITLE: 2-Morpholinothiobenzothiazole; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Morpholinothiobenzothiazole +CH$NAME: 2-(Morpholinothio)benzothiazole +CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H12N2OS2 +CH$EXACT_MASS: 252.039105004 +CH$SMILES: C1CN(CCO1)SC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 +CH$LINK: CAS 102-77-2 +CH$LINK: PUBCHEM CID:7619 +CH$LINK: INCHIKEY MHKLKWCYGIBEQF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7337 +CH$LINK: COMPTOX DTXSID0021096 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.201 min +MS$FOCUSED_ION: BASE_PEAK 309.113 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0464 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16895788 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udr-5090000000-262727323be1c4956da3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.81 + 86.0601 C4H8NO+ 1 86.06 1.06 + 87.0679 C4H9NO+ 1 87.0679 0.81 + 118.0322 C4H8NOS+ 1 118.0321 1.02 + 136.0217 C7H6NS+ 1 136.0215 1.48 + 148.0215 C8H6NS+ 1 148.0215 -0.45 + 165.9782 C7H4NS2+ 1 165.978 1.65 + 166.9859 C7H5NS2+ 1 166.9858 0.93 + 167.9939 C7H6NS2+ 1 167.9936 1.75 + 182.0086 C8H8NS2+ 1 182.0093 -3.73 + 220.0668 C11H12N2OS+ 1 220.0665 1.55 + 253.0468 C11H13N2OS2+ 1 253.0464 1.5 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 56.0493 19732 27 + 86.0601 386312 541 + 87.0679 87124.8 122 + 118.0322 6294.8 8 + 136.0217 17489.7 24 + 148.0215 1049.3 1 + 165.9782 10411.4 14 + 166.9859 3019.1 4 + 167.9939 30791.5 43 + 182.0086 1826 2 + 220.0668 49374.9 69 + 253.0468 713321 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA243311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA243311C9CFPH.txt new file mode 100644 index 00000000000..57fd3eff09a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA243311C9CFPH.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-UFZ-WANA243311C9CFPH +RECORD_TITLE: 2-Morpholinothiobenzothiazole; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Morpholinothiobenzothiazole +CH$NAME: 2-(Morpholinothio)benzothiazole +CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H12N2OS2 +CH$EXACT_MASS: 252.039105004 +CH$SMILES: C1CN(CCO1)SC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 +CH$LINK: CAS 102-77-2 +CH$LINK: PUBCHEM CID:7619 +CH$LINK: INCHIKEY MHKLKWCYGIBEQF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7337 +CH$LINK: COMPTOX DTXSID0021096 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.153 min +MS$FOCUSED_ION: BASE_PEAK 253.0472 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0464 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30718548 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-9120000000-1d509552f117a44c882c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.94 + 57.057 C3H7N+ 1 57.0573 -4.8 + 86.06 C4H8NO+ 1 86.06 -0.69 + 87.0678 C4H9NO+ 1 87.0679 -1.11 + 118.0319 C4H8NOS+ 1 118.0321 -2.1 + 136.0215 C7H6NS+ 1 136.0215 -0.53 + 148.0212 C8H6NS+ 1 148.0215 -2.08 + 165.978 C7H4NS2+ 1 165.978 0.05 + 166.9857 C7H5NS2+ 1 166.9858 -0.32 + 167.9935 C7H6NS2+ 1 167.9936 -0.4 + 182.0097 C8H8NS2+ 1 182.0093 2.14 + 220.0665 C11H12N2OS+ 1 220.0665 -0.02 + 253.0464 C11H13N2OS2+ 1 253.0464 -0.08 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 56.0492 636096.9 104 + 57.057 319639.5 52 + 86.06 6086328.5 999 + 87.0678 2240328.5 367 + 118.0319 65772.6 10 + 136.0215 247402.7 40 + 148.0212 16948.1 2 + 165.978 327017.9 53 + 166.9857 81639.4 13 + 167.9935 440445.1 72 + 182.0097 22757 3 + 220.0665 439526.2 72 + 253.0464 2373116.2 389 +// diff --git a/UFZ/MSBNK-UFZ-WANA243313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA243313D9F1PH.txt new file mode 100644 index 00000000000..d68d912a222 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA243313D9F1PH.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-UFZ-WANA243313D9F1PH +RECORD_TITLE: 2-Morpholinothiobenzothiazole; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Morpholinothiobenzothiazole +CH$NAME: 2-(Morpholinothio)benzothiazole +CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H12N2OS2 +CH$EXACT_MASS: 252.039105004 +CH$SMILES: C1CN(CCO1)SC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 +CH$LINK: CAS 102-77-2 +CH$LINK: PUBCHEM CID:7619 +CH$LINK: INCHIKEY MHKLKWCYGIBEQF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7337 +CH$LINK: COMPTOX DTXSID0021096 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.153 min +MS$FOCUSED_ION: BASE_PEAK 253.0472 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0464 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30718548 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-9100000000-8182c4eb23c7bec0bd35 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.32 + 57.0571 C3H7N+ 1 57.0573 -4.14 + 58.0649 C3H8N+ 1 58.0651 -3.76 + 72.0444 C3H6NO+ 1 72.0444 -0.41 + 86.0601 C4H8NO+ 1 86.06 0.2 + 87.0678 C4H9NO+ 1 87.0679 -0.85 + 118.0321 C4H8NOS+ 1 118.0321 -0.23 + 136.0216 C7H6NS+ 1 136.0215 0.26 + 148.0216 C8H6NS+ 1 148.0215 0.39 + 162.0369 C9H8NS+ 1 162.0372 -2 + 163.0326 C8H7N2S+ 1 163.0324 1.21 + 163.0451 C9H9NS+ 1 163.045 0.25 + 165.978 C7H4NS2+ 1 165.978 0.33 + 166.9858 C7H5NS2+ 1 166.9858 -0.04 + 167.9936 C7H6NS2+ 1 167.9936 0.05 + 176.0399 C9H8N2S+ 1 176.0403 -2.06 + 182.0086 C8H8NS2+ 1 182.0093 -3.56 + 190.0562 C10H10N2S+ 1 190.0559 1.59 + 205.0434 C10H9N2OS+ 1 205.043 1.82 + 219.0585 C11H11N2OS+ 1 219.0587 -0.52 + 220.0665 C11H12N2OS+ 1 220.0665 0.26 + 253.0465 C11H13N2OS2+ 1 253.0464 0.64 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 56.0492 652828.7 184 + 57.0571 324318.3 91 + 58.0649 68207.4 19 + 72.0444 5829.7 1 + 86.0601 3528078.5 999 + 87.0678 1639272 464 + 118.0321 34054.4 9 + 136.0216 128975 36 + 148.0216 17561.5 4 + 162.0369 7925.3 2 + 163.0326 19310.4 5 + 163.0451 14813.5 4 + 165.978 386437.3 109 + 166.9858 79634.8 22 + 167.9936 282805.7 80 + 176.0399 10374.8 2 + 182.0086 7388.1 2 + 190.0562 6167.4 1 + 205.0434 8197.7 2 + 219.0585 5735.5 1 + 220.0665 138121.1 39 + 253.0465 285962.1 80 +// diff --git a/UFZ/MSBNK-UFZ-WANA2433155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2433155BE0PH.txt new file mode 100644 index 00000000000..321a01794d2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2433155BE0PH.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-UFZ-WANA2433155BE0PH +RECORD_TITLE: 2-Morpholinothiobenzothiazole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Morpholinothiobenzothiazole +CH$NAME: 2-(Morpholinothio)benzothiazole +CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H12N2OS2 +CH$EXACT_MASS: 252.039105004 +CH$SMILES: C1CN(CCO1)SC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 +CH$LINK: CAS 102-77-2 +CH$LINK: PUBCHEM CID:7619 +CH$LINK: INCHIKEY MHKLKWCYGIBEQF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7337 +CH$LINK: COMPTOX DTXSID0021096 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.153 min +MS$FOCUSED_ION: BASE_PEAK 253.0472 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0464 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30718548 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-9100000000-157ef896e2ddae785158 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.8 + 57.057 C3H7N+ 1 57.0573 -4.67 + 58.0649 C3H8N+ 1 58.0651 -4.75 + 72.0443 C3H6NO+ 1 72.0444 -1.36 + 86.06 C4H8NO+ 1 86.06 -0.42 + 87.0678 C4H9NO+ 1 87.0679 -1.29 + 118.0322 C4H8NOS+ 1 118.0321 0.48 + 136.0216 C7H6NS+ 1 136.0215 0.04 + 148.0215 C8H6NS+ 1 148.0215 -0.02 + 149.0294 C8H7NS+ 1 149.0294 0.28 + 162.037 C9H8NS+ 1 162.0372 -1.06 + 163.0323 C8H7N2S+ 1 163.0324 -0.94 + 163.045 C9H9NS+ 1 163.045 -0.03 + 165.9779 C7H4NS2+ 1 165.978 -0.32 + 166.9858 C7H5NS2+ 1 166.9858 0.05 + 167.9935 C7H6NS2+ 1 167.9936 -0.49 + 175.0327 C9H7N2S+ 1 175.0324 1.32 + 176.0397 C9H8N2S+ 1 176.0403 -3.19 + 190.0556 C10H10N2S+ 1 190.0559 -1.54 + 219.0583 C11H11N2OS+ 1 219.0587 -1.84 + 220.0665 C11H12N2OS+ 1 220.0665 0.05 + 253.0467 C11H13N2OS2+ 1 253.0464 1.18 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 56.0492 594273.7 275 + 57.057 318506.8 147 + 58.0649 75821.9 35 + 72.0443 4641 2 + 86.06 2157743.2 999 + 87.0678 969630.3 448 + 118.0322 10457.7 4 + 136.0216 79003 36 + 148.0215 8809.8 4 + 149.0294 3972.1 1 + 162.037 5672.8 2 + 163.0323 23273.5 10 + 163.045 18545.6 8 + 165.9779 374314.1 173 + 166.9858 62301.7 28 + 167.9935 177139.4 82 + 175.0327 4869.3 2 + 176.0397 6100.6 2 + 190.0556 5702.1 2 + 219.0583 4104.8 1 + 220.0665 25214.9 11 + 253.0467 20637 9 +// diff --git a/UFZ/MSBNK-UFZ-WANA2433213166PH.txt b/UFZ/MSBNK-UFZ-WANA2433213166PH.txt new file mode 100644 index 00000000000..48f0ce50442 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2433213166PH.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-UFZ-WANA2433213166PH +RECORD_TITLE: 2-Morpholinothiobenzothiazole; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Morpholinothiobenzothiazole +CH$NAME: 2-(Morpholinothio)benzothiazole +CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H12N2OS2 +CH$EXACT_MASS: 252.039105004 +CH$SMILES: C1CN(CCO1)SC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 +CH$LINK: CAS 102-77-2 +CH$LINK: PUBCHEM CID:7619 +CH$LINK: INCHIKEY MHKLKWCYGIBEQF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7337 +CH$LINK: COMPTOX DTXSID0021096 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.187 min +MS$FOCUSED_ION: BASE_PEAK 309.1128 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0464 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20010630 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-9200000000-b2cb1b7f83db43eb75c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.48 + 57.057 C3H7N+ 1 57.0573 -4.49 + 58.0649 C3H8N+ 1 58.0651 -4.51 + 68.0493 C4H6N+ 1 68.0495 -2.67 + 86.06 C4H8NO+ 1 86.06 -0.31 + 87.0678 C4H9NO+ 1 87.0679 -1.1 + 92.0495 C6H6N+ 1 92.0495 0.62 + 108.0028 C6H4S+ 1 108.0028 -0.02 + 109.0108 C6H5S+ 1 109.0106 1.72 + 118.032 C4H8NOS+ 1 118.0321 -0.54 + 122.006 C6H4NS+ 1 122.0059 0.63 + 135.0134 C7H5NS+ 1 135.0137 -2.19 + 136.0215 C7H6NS+ 1 136.0215 -0.16 + 138.9671 C6H3S2+ 1 138.9671 0.57 + 148.0216 C8H6NS+ 1 148.0215 0.41 + 149.0293 C8H7NS+ 1 149.0294 -0.52 + 162.0372 C9H8NS+ 1 162.0372 0.11 + 163.0323 C8H7N2S+ 1 163.0324 -0.71 + 163.045 C9H9NS+ 1 163.045 -0.07 + 165.978 C7H4NS2+ 1 165.978 -0.06 + 166.9858 C7H5NS2+ 1 166.9858 0.03 + 167.9936 C7H6NS2+ 1 167.9936 0.04 + 175.0324 C9H7N2S+ 1 175.0324 -0.37 + 190.0552 C10H10N2S+ 1 190.0559 -3.99 + 219.0582 C11H11N2OS+ 1 219.0587 -1.91 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 56.0492 559749.9 381 + 57.057 327358.8 223 + 58.0649 88925 60 + 68.0493 5516.5 3 + 86.06 1465517 999 + 87.0678 511085.1 348 + 92.0495 4288.3 2 + 108.0028 25973.3 17 + 109.0108 3614.6 2 + 118.032 10245.5 6 + 122.006 17609.9 12 + 135.0134 7906.2 5 + 136.0215 61777.3 42 + 138.9671 8320.3 5 + 148.0216 4326.8 2 + 149.0293 4599.7 3 + 162.0372 7212.2 4 + 163.0323 16123.9 10 + 163.045 11560.1 7 + 165.978 310575.5 211 + 166.9858 58118.6 39 + 167.9936 103787.8 70 + 175.0324 7054.3 4 + 190.0552 2432.7 1 + 219.0582 5500.9 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA2433237762PH.txt b/UFZ/MSBNK-UFZ-WANA2433237762PH.txt new file mode 100644 index 00000000000..1a03ec04093 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2433237762PH.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-UFZ-WANA2433237762PH +RECORD_TITLE: 2-Morpholinothiobenzothiazole; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Morpholinothiobenzothiazole +CH$NAME: 2-(Morpholinothio)benzothiazole +CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H12N2OS2 +CH$EXACT_MASS: 252.039105004 +CH$SMILES: C1CN(CCO1)SC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 +CH$LINK: CAS 102-77-2 +CH$LINK: PUBCHEM CID:7619 +CH$LINK: INCHIKEY MHKLKWCYGIBEQF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7337 +CH$LINK: COMPTOX DTXSID0021096 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.187 min +MS$FOCUSED_ION: BASE_PEAK 309.1128 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0464 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20010630 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-9300000000-1a302f9173855a388c47 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0648 C3H8N+ 1 58.0651 -4.83 + 68.0492 C4H6N+ 1 68.0495 -3.46 + 86.06 C4H8NO+ 1 86.06 -1.02 + 87.0677 C4H9NO+ 1 87.0679 -1.45 + 90.0337 C6H4N+ 1 90.0338 -1.72 + 92.0494 C6H6N+ 1 92.0495 -0.54 + 108.0028 C6H4S+ 1 108.0028 -0.52 + 109.0106 C6H5S+ 1 109.0106 -0.31 + 110.0187 C6H6S+ 1 110.0185 2.19 + 118.0323 C4H8NOS+ 1 118.0321 1.27 + 122.0058 C6H4NS+ 1 122.0059 -0.81 + 124.0213 C6H6NS+ 1 124.0215 -1.91 + 132.9985 C7H3NS+ 1 132.9981 3.5 + 135.0137 C7H5NS+ 1 135.0137 -0.16 + 136.0214 C7H6NS+ 1 136.0215 -1.28 + 138.9671 C6H3S2+ 1 138.9671 0.02 + 148.021 C8H6NS+ 1 148.0215 -3.92 + 162.0379 C9H8NS+ 1 162.0372 4.06 + 163.0322 C8H7N2S+ 1 163.0324 -1.46 + 163.0451 C9H9NS+ 1 163.045 0.21 + 165.9779 C7H4NS2+ 1 165.978 -0.43 + 166.9857 C7H5NS2+ 1 166.9858 -0.79 + 167.9935 C7H6NS2+ 1 167.9936 -0.69 + 175.0324 C9H7N2S+ 1 175.0324 -0.37 + 219.0584 C11H11N2OS+ 1 219.0587 -1.01 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 58.0648 79359.6 100 + 68.0492 2749.6 3 + 86.06 787152.2 999 + 87.0677 213519.5 270 + 90.0337 3801.3 4 + 92.0494 4230 5 + 108.0028 38595.8 48 + 109.0106 3574.4 4 + 110.0187 3222.1 4 + 118.0323 5863.2 7 + 122.0058 30025.6 38 + 124.0213 4426.7 5 + 132.9985 3187.6 4 + 135.0137 10892 13 + 136.0214 38183 48 + 138.9671 11634.4 14 + 148.021 2928.5 3 + 162.0379 4216.1 5 + 163.0322 8944.5 11 + 163.0451 7666.7 9 + 165.9779 174889.5 221 + 166.9857 41672.9 52 + 167.9935 52419.4 66 + 175.0324 5791.3 7 + 219.0584 3689.5 4 +// diff --git a/UFZ/MSBNK-UFZ-WANA243325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA243325AF82PH.txt new file mode 100644 index 00000000000..935c7788cf4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA243325AF82PH.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-UFZ-WANA243325AF82PH +RECORD_TITLE: 2-Morpholinothiobenzothiazole; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Morpholinothiobenzothiazole +CH$NAME: 2-(Morpholinothio)benzothiazole +CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H12N2OS2 +CH$EXACT_MASS: 252.039105004 +CH$SMILES: C1CN(CCO1)SC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C11H12N2OS2/c1-2-4-10-9(3-1)12-11(15-10)16-13-5-7-14-8-6-13/h1-4H,5-8H2 +CH$LINK: CAS 102-77-2 +CH$LINK: PUBCHEM CID:7619 +CH$LINK: INCHIKEY MHKLKWCYGIBEQF-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7337 +CH$LINK: COMPTOX DTXSID0021096 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.187 min +MS$FOCUSED_ION: BASE_PEAK 309.1128 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.0464 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20010630 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4r-9200000000-2dbcf720bd31fdf88edd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.75 + 57.057 C3H7N+ 1 57.0573 -4.76 + 58.0649 C3H8N+ 1 58.0651 -4.7 + 68.0493 C4H6N+ 1 68.0495 -2.9 + 86.06 C4H8NO+ 1 86.06 -0.76 + 87.0678 C4H9NO+ 1 87.0679 -1.1 + 90.0339 C6H4N+ 1 90.0338 0.9 + 92.0494 C6H6N+ 1 92.0495 -0.87 + 108.0028 C6H4S+ 1 108.0028 -0.31 + 109.0106 C6H5S+ 1 109.0106 -0.1 + 110.0183 C6H6S+ 1 110.0185 -1.14 + 118.0321 C4H8NOS+ 1 118.0321 -0.22 + 122.0058 C6H4NS+ 1 122.0059 -0.43 + 124.0214 C6H6NS+ 1 124.0215 -0.8 + 132.9978 C7H3NS+ 1 132.9981 -2.35 + 135.0137 C7H5NS+ 1 135.0137 -0.39 + 136.0216 C7H6NS+ 1 136.0215 0.07 + 138.967 C6H3S2+ 1 138.9671 -0.53 + 149.0296 C8H7NS+ 1 149.0294 1.43 + 162.0375 C9H8NS+ 1 162.0372 1.71 + 163.0324 C8H7N2S+ 1 163.0324 -0.43 + 163.0452 C9H9NS+ 1 163.045 1.14 + 165.9779 C7H4NS2+ 1 165.978 -0.25 + 166.9857 C7H5NS2+ 1 166.9858 -0.33 + 167.9935 C7H6NS2+ 1 167.9936 -0.6 + 175.0322 C9H7N2S+ 1 175.0324 -1.24 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 56.0492 219759.5 613 + 57.057 172429.8 481 + 58.0649 48589.7 135 + 68.0493 2085.2 5 + 86.06 357723.9 999 + 87.0678 62289.8 173 + 90.0339 2610.5 7 + 92.0494 2316.9 6 + 108.0028 37953.3 105 + 109.0106 5572.2 15 + 110.0183 1258.9 3 + 118.0321 1799 5 + 122.0058 29666.9 82 + 124.0214 5108.3 14 + 132.9978 2362.5 6 + 135.0137 11047.3 30 + 136.0216 21369.9 59 + 138.967 7562.6 21 + 149.0296 1419.1 3 + 162.0375 5033.9 14 + 163.0324 4065.9 11 + 163.0452 2425.2 6 + 165.9779 68617.3 191 + 166.9857 20288.7 56 + 167.9935 16978.9 47 + 175.0322 1875.5 5 +// diff --git a/UFZ/MSBNK-UFZ-WANA243411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA243411C9CFPH.txt new file mode 100644 index 00000000000..e3e3df23296 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA243411C9CFPH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA243411C9CFPH +RECORD_TITLE: 7-Diethylamino-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 7-Diethylamino-4-methylcoumarin +CH$NAME: 7-(diethylamino)-4-methylchromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H17NO2 +CH$EXACT_MASS: 231.125928784 +CH$SMILES: CCN(CC)C1=CC=C2C(C)=CC(=O)OC2=C1 +CH$IUPAC: InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3 +CH$LINK: CAS 91-44-1 +CH$LINK: CHEBI 51938 +CH$LINK: PUBCHEM CID:7050 +CH$LINK: INCHIKEY AFYCEAFSNDLKSX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6783 +CH$LINK: COMPTOX DTXSID9025035 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.301 min +MS$FOCUSED_ION: BASE_PEAK 232.134 +MS$FOCUSED_ION: PRECURSOR_M/Z 232.1332 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 49409348 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f89-0090000000-c3df0066651650e47f2f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.0445 C5H6NO+ 1 96.0444 1.04 + 175.062 C10H9NO2+ 1 175.0628 -4.69 + 175.0987 C11H13NO+ 1 175.0992 -2.39 + 176.0702 C10H10NO2+ 1 176.0706 -2.23 + 176.107 C11H14NO+ 1 176.107 0.32 + 188.0707 C11H10NO2+ 1 188.0706 0.69 + 188.1427 C13H18N+ 1 188.1434 -3.78 + 202.0869 C12H12NO2+ 1 202.0863 3.05 + 203.0942 C12H13NO2+ 1 203.0941 0.35 + 204.1019 C12H14NO2+ 1 204.1019 -0.02 + 232.1332 C14H18NO2+ 1 232.1332 -0.03 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 96.0445 19043.7 1 + 175.062 22709.3 2 + 175.0987 58343.8 5 + 176.0702 25204.3 2 + 176.107 32864.3 2 + 188.0707 250112.8 22 + 188.1427 22721.4 2 + 202.0869 38044.7 3 + 203.0942 5336042 473 + 204.1019 2182248 193 + 232.1332 11254828 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA243413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA243413D9F1PH.txt new file mode 100644 index 00000000000..1a947e631b5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA243413D9F1PH.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-UFZ-WANA243413D9F1PH +RECORD_TITLE: 7-Diethylamino-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 7-Diethylamino-4-methylcoumarin +CH$NAME: 7-(diethylamino)-4-methylchromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H17NO2 +CH$EXACT_MASS: 231.125928784 +CH$SMILES: CCN(CC)C1=CC=C2C(C)=CC(=O)OC2=C1 +CH$IUPAC: InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3 +CH$LINK: CAS 91-44-1 +CH$LINK: CHEBI 51938 +CH$LINK: PUBCHEM CID:7050 +CH$LINK: INCHIKEY AFYCEAFSNDLKSX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6783 +CH$LINK: COMPTOX DTXSID9025035 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.301 min +MS$FOCUSED_ION: BASE_PEAK 232.134 +MS$FOCUSED_ION: PRECURSOR_M/Z 232.1332 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 49409348 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0ue9-0190000000-952782c5681b47ad2332 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.013 C3H2NO+ 1 68.0131 -1.2 + 96.0445 C5H6NO+ 1 96.0444 1.04 + 132.0807 C9H10N+ 1 132.0808 -0.76 + 134.0967 C9H12N+ 1 134.0964 1.98 + 144.081 C10H10N+ 1 144.0808 1.26 + 148.1121 C10H14N+ 1 148.1121 0.4 + 158.0963 C11H12N+ 1 158.0964 -1.06 + 159.104 C11H13N+ 1 159.1043 -1.63 + 160.0757 C10H10NO+ 1 160.0757 0.24 + 160.1123 C11H14N+ 1 160.1121 1.42 + 172.1116 C12H14N+ 1 172.1121 -2.77 + 174.0913 C11H12NO+ 1 174.0913 -0.22 + 175.0628 C10H9NO2+ 1 175.0628 -0.16 + 175.0993 C11H13NO+ 1 175.0992 0.66 + 176.0708 C10H10NO2+ 1 176.0706 0.89 + 176.1071 C11H14NO+ 1 176.107 0.84 + 176.1434 C12H18N+ 1 176.1434 0.18 + 186.1275 C13H16N+ 1 186.1277 -1.47 + 188.0707 C11H10NO2+ 1 188.0706 0.77 + 188.1435 C13H18N+ 1 188.1434 0.6 + 189.1154 C12H15NO+ 1 189.1148 3.23 + 202.0865 C12H12NO2+ 1 202.0863 1.16 + 203.0942 C12H13NO2+ 1 203.0941 0.8 + 204.1019 C12H14NO2+ 1 204.1019 0.21 + 217.11 C13H15NO2+ 1 217.1097 1.39 + 232.1333 C14H18NO2+ 1 232.1332 0.36 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 68.013 20452.4 4 + 96.0445 41016.5 9 + 132.0807 17284.6 3 + 134.0967 8025.9 1 + 144.081 29666.2 6 + 148.1121 12568.6 2 + 158.0963 12623.7 2 + 159.104 12791.9 2 + 160.0757 30124.2 6 + 160.1123 27653.1 6 + 172.1116 7882.5 1 + 174.0913 11943.1 2 + 175.0628 39164.6 9 + 175.0993 295665.2 68 + 176.0708 70970.8 16 + 176.1071 84805.3 19 + 176.1434 69600 16 + 186.1275 7409.2 1 + 188.0707 1199695.9 276 + 188.1435 80596.9 18 + 189.1154 8693.8 2 + 202.0865 73348.4 16 + 203.0942 4334677.5 999 + 204.1019 1429865.1 329 + 217.11 18434.3 4 + 232.1333 4118781.8 949 +// diff --git a/UFZ/MSBNK-UFZ-WANA2434155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2434155BE0PH.txt new file mode 100644 index 00000000000..73cfe31fce5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2434155BE0PH.txt @@ -0,0 +1,125 @@ +ACCESSION: MSBNK-UFZ-WANA2434155BE0PH +RECORD_TITLE: 7-Diethylamino-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 7-Diethylamino-4-methylcoumarin +CH$NAME: 7-(diethylamino)-4-methylchromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H17NO2 +CH$EXACT_MASS: 231.125928784 +CH$SMILES: CCN(CC)C1=CC=C2C(C)=CC(=O)OC2=C1 +CH$IUPAC: InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3 +CH$LINK: CAS 91-44-1 +CH$LINK: CHEBI 51938 +CH$LINK: PUBCHEM CID:7050 +CH$LINK: INCHIKEY AFYCEAFSNDLKSX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6783 +CH$LINK: COMPTOX DTXSID9025035 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.301 min +MS$FOCUSED_ION: BASE_PEAK 232.134 +MS$FOCUSED_ION: PRECURSOR_M/Z 232.1332 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 49409348 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0uei-0790000000-e92507fa1ce396dcca8d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.013 C3H2NO+ 1 68.0131 -1.76 + 91.0543 C7H7+ 1 91.0542 0.62 + 96.0444 C5H6NO+ 1 96.0444 0.56 + 105.07 C8H9+ 1 105.0699 1.32 + 115.0543 C9H7+ 1 115.0542 0.58 + 117.0702 C9H9+ 1 117.0699 2.79 + 118.0652 C8H8N+ 1 118.0651 0.92 + 130.0653 C9H8N+ 1 130.0651 1.45 + 131.0731 C9H9N+ 1 131.073 0.98 + 132.0809 C9H10N+ 1 132.0808 1.32 + 133.0653 C9H9O+ 1 133.0648 3.76 + 134.0965 C9H12N+ 1 134.0964 0.84 + 144.0809 C10H10N+ 1 144.0808 0.95 + 145.0893 C10H11N+ 1 145.0886 4.62 + 146.0966 C10H12N+ 1 146.0964 0.93 + 148.1122 C10H14N+ 1 148.1121 0.91 + 158.0967 C11H12N+ 1 158.0964 1.45 + 159.1041 C11H13N+ 1 159.1043 -0.96 + 160.0759 C10H10NO+ 1 160.0757 1.29 + 160.1123 C11H14N+ 1 160.1121 1.42 + 162.0916 C10H12NO+ 1 162.0913 1.45 + 172.1123 C12H14N+ 1 172.1121 1.22 + 173.1199 C12H15N+ 1 173.1199 0.16 + 174.0917 C11H12NO+ 1 174.0913 1.97 + 175.0631 C10H9NO2+ 1 175.0628 1.58 + 175.0994 C11H13NO+ 1 175.0992 1.36 + 176.0708 C10H10NO2+ 1 176.0706 1.15 + 176.1072 C11H14NO+ 1 176.107 1.18 + 176.1435 C12H18N+ 1 176.1434 0.79 + 186.128 C13H16N+ 1 186.1277 1.56 + 188.0708 C11H10NO2+ 1 188.0706 1.01 + 189.1151 C12H15NO+ 1 189.1148 1.38 + 190.1228 C12H16NO+ 1 190.1226 0.9 + 202.0866 C12H12NO2+ 1 202.0863 1.92 + 203.0943 C12H13NO2+ 1 203.0941 1.1 + 204.102 C12H14NO2+ 1 204.1019 0.66 + 204.1385 C13H18NO+ 1 204.1383 1.14 + 216.1024 C13H14NO2+ 1 216.1019 2.44 + 217.11 C13H15NO2+ 1 217.1097 1.25 + 232.1334 C14H18NO2+ 1 232.1332 0.76 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 68.013 40761.1 17 + 91.0543 7213.5 3 + 96.0444 41868.5 17 + 105.07 14693.4 6 + 115.0543 4079.5 1 + 117.0702 11309.3 4 + 118.0652 9624.5 4 + 130.0653 12011.4 5 + 131.0731 12504.6 5 + 132.0809 39755.2 16 + 133.0653 4977.6 2 + 134.0965 7333.7 3 + 144.0809 77928.9 32 + 145.0893 5870.6 2 + 146.0966 11065.8 4 + 148.1122 38544.2 16 + 158.0967 24878.3 10 + 159.1041 21098 8 + 160.0759 191562.9 80 + 160.1123 46024.4 19 + 162.0916 18772 7 + 172.1123 17905.1 7 + 173.1199 13483.8 5 + 174.0917 47080 19 + 175.0631 60848.7 25 + 175.0994 589056.9 246 + 176.0708 58197.7 24 + 176.1072 110021 45 + 176.1435 166942 69 + 186.128 13895.5 5 + 188.0708 2389475.5 999 + 189.1151 25132.4 10 + 190.1228 6972.8 2 + 202.0866 120746.9 50 + 203.0943 2372975.8 992 + 204.102 711556.5 297 + 204.1385 88807.3 37 + 216.1024 22697.5 9 + 217.11 22433.3 9 + 232.1334 1684335.4 704 +// diff --git a/UFZ/MSBNK-UFZ-WANA2434213166PH.txt b/UFZ/MSBNK-UFZ-WANA2434213166PH.txt new file mode 100644 index 00000000000..1a7c42a7144 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2434213166PH.txt @@ -0,0 +1,151 @@ +ACCESSION: MSBNK-UFZ-WANA2434213166PH +RECORD_TITLE: 7-Diethylamino-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 7-Diethylamino-4-methylcoumarin +CH$NAME: 7-(diethylamino)-4-methylchromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H17NO2 +CH$EXACT_MASS: 231.125928784 +CH$SMILES: CCN(CC)C1=CC=C2C(C)=CC(=O)OC2=C1 +CH$IUPAC: InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3 +CH$LINK: CAS 91-44-1 +CH$LINK: CHEBI 51938 +CH$LINK: PUBCHEM CID:7050 +CH$LINK: INCHIKEY AFYCEAFSNDLKSX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6783 +CH$LINK: COMPTOX DTXSID9025035 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.287 min +MS$FOCUSED_ION: BASE_PEAK 232.1341 +MS$FOCUSED_ION: PRECURSOR_M/Z 232.1332 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 52989100 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0930000000-1a654ed05530b245966c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0178 C4H3O+ 1 67.0178 -0.52 + 68.013 C3H2NO+ 1 68.0131 -1.54 + 91.0543 C7H7+ 1 91.0542 1.19 + 96.0444 C5H6NO+ 1 96.0444 0.49 + 103.0545 C8H7+ 1 103.0542 2.29 + 105.07 C8H9+ 1 105.0699 1.23 + 109.0647 C7H9O+ 1 109.0648 -0.43 + 116.062 C9H8+ 1 116.0621 -0.13 + 117.0578 C8H7N+ 1 117.0573 3.93 + 117.0699 C9H9+ 1 117.0699 0.26 + 118.0654 C8H8N+ 1 118.0651 2.41 + 120.0807 C8H10N+ 1 120.0808 -0.81 + 130.0652 C9H8N+ 1 130.0651 0.53 + 131.0732 C9H9N+ 1 131.073 1.92 + 131.0857 C10H11+ 1 131.0855 1.43 + 132.0564 C9H8O+ 1 132.057 -4.05 + 132.0808 C9H10N+ 1 132.0808 0.52 + 134.0601 C8H8NO+ 1 134.06 0.71 + 134.0963 C9H12N+ 1 134.0964 -0.84 + 138.0914 C8H12NO+ 1 138.0913 0.68 + 144.0809 C10H10N+ 1 144.0808 0.54 + 145.0888 C10H11N+ 1 145.0886 1.48 + 146.0599 C9H8NO+ 1 146.06 -0.98 + 146.0966 C10H12N+ 1 146.0964 1.15 + 147.0678 C9H9NO+ 1 147.0679 -0.77 + 147.1043 C10H13N+ 1 147.1043 0.42 + 148.0757 C9H10NO+ 1 148.0757 -0.04 + 148.1122 C10H14N+ 1 148.1121 0.93 + 158.0967 C11H12N+ 1 158.0964 1.47 + 159.1046 C11H13N+ 1 159.1043 2.32 + 160.0758 C10H10NO+ 1 160.0757 0.74 + 160.1122 C11H14N+ 1 160.1121 0.68 + 161.0597 C10H9O2+ 1 161.0597 0.01 + 161.0839 C10H11NO+ 1 161.0835 2.25 + 161.1199 C11H15N+ 1 161.1199 0.02 + 162.0917 C10H12NO+ 1 162.0913 2.05 + 172.1119 C12H14N+ 1 172.1121 -1.01 + 173.1202 C12H15N+ 1 173.1199 1.64 + 174.0916 C11H12NO+ 1 174.0913 1.33 + 175.063 C10H9NO2+ 1 175.0628 1.12 + 175.0993 C11H13NO+ 1 175.0992 0.72 + 176.0708 C10H10NO2+ 1 176.0706 1.03 + 176.1071 C11H14NO+ 1 176.107 0.63 + 176.1435 C12H18N+ 1 176.1434 0.49 + 188.0707 C11H10NO2+ 1 188.0706 0.59 + 189.115 C12H15NO+ 1 189.1148 1.11 + 202.0864 C12H12NO2+ 1 202.0863 0.93 + 203.0942 C12H13NO2+ 1 203.0941 0.63 + 204.102 C12H14NO2+ 1 204.1019 0.26 + 204.1385 C13H18NO+ 1 204.1383 0.82 + 216.102 C13H14NO2+ 1 216.1019 0.54 + 217.1101 C13H15NO2+ 1 217.1097 1.88 + 232.1333 C14H18NO2+ 1 232.1332 0.34 +PK$NUM_PEAK: 53 +PK$PEAK: m/z int. rel.int. + 67.0178 43469.3 3 + 68.013 191813.2 16 + 91.0543 39359.5 3 + 96.0444 147225.4 12 + 103.0545 40734.9 3 + 105.07 98037.6 8 + 109.0647 30443.4 2 + 116.062 25357.3 2 + 117.0578 21960 1 + 117.0699 69142.4 5 + 118.0654 35945.4 3 + 120.0807 38802.8 3 + 130.0652 107460 9 + 131.0732 75434 6 + 131.0857 25941.6 2 + 132.0564 29397.9 2 + 132.0808 247569.2 20 + 134.0601 49905.5 4 + 134.0963 44656.9 3 + 138.0914 52237.5 4 + 144.0809 422234.1 35 + 145.0888 34035.7 2 + 146.0599 27116.3 2 + 146.0966 102248.2 8 + 147.0678 143158.3 12 + 147.1043 30465.1 2 + 148.0757 46942.3 3 + 148.1122 276704.9 23 + 158.0967 136849.3 11 + 159.1046 81982.3 6 + 160.0758 2026463.8 169 + 160.1122 144177.9 12 + 161.0597 32245.1 2 + 161.0839 27076 2 + 161.1199 77531.1 6 + 162.0917 57261.3 4 + 172.1119 71088.1 5 + 173.1202 39215.3 3 + 174.0916 411286.6 34 + 175.063 172123.4 14 + 175.0993 2275916 190 + 176.0708 160384.7 13 + 176.1071 317051.8 26 + 176.1435 831547.6 69 + 188.0707 11912294 999 + 189.115 88276.6 7 + 202.0864 586979.3 49 + 203.0942 3426195.2 287 + 204.102 1097942.2 92 + 204.1385 236817.7 19 + 216.102 110002.7 9 + 217.1101 68737 5 + 232.1333 2262315 189 +// diff --git a/UFZ/MSBNK-UFZ-WANA2434237762PH.txt b/UFZ/MSBNK-UFZ-WANA2434237762PH.txt new file mode 100644 index 00000000000..eb999e34616 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2434237762PH.txt @@ -0,0 +1,185 @@ +ACCESSION: MSBNK-UFZ-WANA2434237762PH +RECORD_TITLE: 7-Diethylamino-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 7-Diethylamino-4-methylcoumarin +CH$NAME: 7-(diethylamino)-4-methylchromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H17NO2 +CH$EXACT_MASS: 231.125928784 +CH$SMILES: CCN(CC)C1=CC=C2C(C)=CC(=O)OC2=C1 +CH$IUPAC: InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3 +CH$LINK: CAS 91-44-1 +CH$LINK: CHEBI 51938 +CH$LINK: PUBCHEM CID:7050 +CH$LINK: INCHIKEY AFYCEAFSNDLKSX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6783 +CH$LINK: COMPTOX DTXSID9025035 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.287 min +MS$FOCUSED_ION: BASE_PEAK 232.1341 +MS$FOCUSED_ION: PRECURSOR_M/Z 232.1332 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 52989100 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0910000000-713f4a246681942628fa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0177 C4H3O+ 1 67.0178 -1.44 + 68.013 C3H2NO+ 1 68.0131 -1.54 + 72.0808 C4H10N+ 1 72.0808 0.09 + 79.0544 C6H7+ 1 79.0542 2.06 + 91.0543 C7H7+ 1 91.0542 1.02 + 93.0699 C7H9+ 1 93.0699 0.16 + 96.0444 C5H6NO+ 1 96.0444 0.01 + 103.0543 C8H7+ 1 103.0542 1.03 + 105.07 C8H9+ 1 105.0699 1.01 + 106.0652 C7H8N+ 1 106.0651 1.17 + 109.0649 C7H9O+ 1 109.0648 1.04 + 110.0602 C6H8NO+ 1 110.06 1.82 + 115.0544 C9H7+ 1 115.0542 1.26 + 116.0622 C9H8+ 1 116.0621 1.31 + 117.0572 C8H7N+ 1 117.0573 -0.56 + 117.07 C9H9+ 1 117.0699 1.11 + 118.0652 C8H8N+ 1 118.0651 0.28 + 119.073 C8H9N+ 1 119.073 0.14 + 120.0809 C8H10N+ 1 120.0808 0.77 + 121.065 C8H9O+ 1 121.0648 1.89 + 130.0653 C9H8N+ 1 130.0651 1.23 + 131.0491 C9H7O+ 1 131.0491 -0.13 + 131.0729 C9H9N+ 1 131.073 -0.17 + 131.0855 C10H11+ 1 131.0855 -0.31 + 132.057 C9H8O+ 1 132.057 0.45 + 132.0809 C9H10N+ 1 132.0808 0.64 + 133.0649 C9H9O+ 1 133.0648 0.68 + 133.0887 C9H11N+ 1 133.0886 0.41 + 134.0602 C8H8NO+ 1 134.06 1.05 + 134.0965 C9H12N+ 1 134.0964 0.41 + 138.0917 C8H12NO+ 1 138.0913 2.33 + 143.0732 C10H9N+ 1 143.073 1.51 + 144.0809 C10H10N+ 1 144.0808 1.07 + 145.0888 C10H11N+ 1 145.0886 1.37 + 146.0603 C9H8NO+ 1 146.06 1.53 + 146.0966 C10H12N+ 1 146.0964 0.95 + 147.068 C9H9NO+ 1 147.0679 0.79 + 147.1044 C10H13N+ 1 147.1043 0.73 + 148.0758 C9H10NO+ 1 148.0757 0.68 + 148.1122 C10H14N+ 1 148.1121 1.03 + 157.088 C11H11N+ 1 157.0886 -3.76 + 158.0966 C11H12N+ 1 158.0964 1.27 + 159.0441 C10H7O2+ 1 159.0441 0.01 + 159.1045 C11H13N+ 1 159.1043 1.45 + 160.0759 C10H10NO+ 1 160.0757 1.12 + 161.0597 C10H9O2+ 1 161.0597 0.2 + 161.0832 C10H11NO+ 1 161.0835 -2.2 + 161.1202 C11H15N+ 1 161.1199 1.91 + 162.0914 C10H12NO+ 1 162.0913 0.36 + 172.1124 C12H14N+ 1 172.1121 1.65 + 173.1203 C12H15N+ 1 173.1199 2.26 + 174.0677 C11H10O2+ 1 174.0675 1.02 + 174.0916 C11H12NO+ 1 174.0913 1.42 + 175.063 C10H9NO2+ 1 175.0628 1.46 + 175.0994 C11H13NO+ 1 175.0992 1.24 + 176.0709 C10H10NO2+ 1 176.0706 1.46 + 176.1071 C11H14NO+ 1 176.107 0.89 + 176.1435 C12H18N+ 1 176.1434 0.84 + 186.1281 C13H16N+ 1 186.1277 2.13 + 188.0708 C11H10NO2+ 1 188.0706 0.83 + 189.1148 C12H15NO+ 1 189.1148 -0.26 + 190.1227 C12H16NO+ 1 190.1226 0.14 + 192.1016 C11H14NO2+ 1 192.1019 -1.47 + 202.0865 C12H12NO2+ 1 202.0863 1.08 + 203.0942 C12H13NO2+ 1 203.0941 0.78 + 204.1021 C12H14NO2+ 1 204.1019 0.86 + 204.1386 C13H18NO+ 1 204.1383 1.34 + 216.1021 C13H14NO2+ 1 216.1019 0.75 + 217.1098 C13H15NO2+ 1 217.1097 0.47 + 232.1334 C14H18NO2+ 1 232.1332 0.67 +PK$NUM_PEAK: 70 +PK$PEAK: m/z int. rel.int. + 67.0177 39876.1 4 + 68.013 156971.1 19 + 72.0808 15366.9 1 + 79.0544 16566 2 + 91.0543 55567.4 6 + 93.0699 24145.4 2 + 96.0444 61898.9 7 + 103.0543 65776.2 8 + 105.07 118401.9 14 + 106.0652 34128 4 + 109.0649 11515.8 1 + 110.0602 9241.5 1 + 115.0544 45600.1 5 + 116.0622 53028.7 6 + 117.0572 26154 3 + 117.07 59309.1 7 + 118.0652 38138.3 4 + 119.073 39215.1 4 + 120.0809 55319.9 6 + 121.065 44286.8 5 + 130.0653 61317.2 7 + 131.0491 26792.6 3 + 131.0729 44283.3 5 + 131.0855 13113.6 1 + 132.057 63481.1 7 + 132.0809 235883.9 29 + 133.0649 24924 3 + 133.0887 24567.6 3 + 134.0602 41809.9 5 + 134.0965 43201.3 5 + 138.0917 25897.8 3 + 143.0732 16547.2 2 + 144.0809 328936.2 40 + 145.0888 25271.3 3 + 146.0603 37603.7 4 + 146.0966 103595.7 12 + 147.068 135898.3 16 + 147.1044 43985.9 5 + 148.0758 38732.5 4 + 148.1122 227333.8 28 + 157.088 9161.1 1 + 158.0966 80516.1 9 + 159.0441 15394 1 + 159.1045 26781.4 3 + 160.0759 2430093 299 + 161.0597 22855.2 2 + 161.0832 33019.9 4 + 161.1202 80248.7 9 + 162.0914 29514.4 3 + 172.1124 77783.7 9 + 173.1203 20583.7 2 + 174.0677 64828.2 7 + 174.0916 382010.8 47 + 175.063 79352.1 9 + 175.0994 1062322.8 131 + 176.0709 67066.2 8 + 176.1071 148045.6 18 + 176.1435 456277.9 56 + 186.1281 14776.4 1 + 188.0708 8099621.5 999 + 189.1148 44140.6 5 + 190.1227 9433.9 1 + 192.1016 8952.8 1 + 202.0865 396251.7 48 + 203.0942 614262.7 75 + 204.1021 232665.6 28 + 204.1386 65429.2 8 + 216.1021 82979.1 10 + 217.1098 19394.2 2 + 232.1334 446880.7 55 +// diff --git a/UFZ/MSBNK-UFZ-WANA243425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA243425AF82PH.txt new file mode 100644 index 00000000000..f4f9279d3e7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA243425AF82PH.txt @@ -0,0 +1,179 @@ +ACCESSION: MSBNK-UFZ-WANA243425AF82PH +RECORD_TITLE: 7-Diethylamino-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 7-Diethylamino-4-methylcoumarin +CH$NAME: 7-(diethylamino)-4-methylchromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C14H17NO2 +CH$EXACT_MASS: 231.125928784 +CH$SMILES: CCN(CC)C1=CC=C2C(C)=CC(=O)OC2=C1 +CH$IUPAC: InChI=1S/C14H17NO2/c1-4-15(5-2)11-6-7-12-10(3)8-14(16)17-13(12)9-11/h6-9H,4-5H2,1-3H3 +CH$LINK: CAS 91-44-1 +CH$LINK: CHEBI 51938 +CH$LINK: PUBCHEM CID:7050 +CH$LINK: INCHIKEY AFYCEAFSNDLKSX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6783 +CH$LINK: COMPTOX DTXSID9025035 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.287 min +MS$FOCUSED_ION: BASE_PEAK 232.1341 +MS$FOCUSED_ION: PRECURSOR_M/Z 232.1332 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 52989100 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-a921a2263280f312b4e1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0177 C4H3O+ 1 67.0178 -2.46 + 68.0129 C3H2NO+ 1 68.0131 -2.33 + 72.0806 C4H10N+ 1 72.0808 -2.23 + 79.0543 C6H7+ 1 79.0542 0.32 + 91.0542 C7H7+ 1 91.0542 0.02 + 93.0699 C7H9+ 1 93.0699 0.25 + 96.0443 C5H6NO+ 1 96.0444 -0.62 + 103.0543 C8H7+ 1 103.0542 0.37 + 105.0699 C8H9+ 1 105.0699 -0.01 + 106.0652 C7H8N+ 1 106.0651 0.81 + 109.0647 C7H9O+ 1 109.0648 -0.43 + 110.06 C6H8NO+ 1 110.06 -0.68 + 115.0543 C9H7+ 1 115.0542 0.39 + 116.0621 C9H8+ 1 116.0621 0.2 + 117.0574 C8H7N+ 1 117.0573 0.74 + 117.07 C9H9+ 1 117.0699 0.78 + 118.0652 C8H8N+ 1 118.0651 0.47 + 119.0729 C8H9N+ 1 119.073 -0.05 + 120.0807 C8H10N+ 1 120.0808 -0.24 + 121.0648 C8H9O+ 1 121.0648 0.38 + 122.0599 C7H8NO+ 1 122.06 -0.79 + 130.0651 C9H8N+ 1 130.0651 0.06 + 131.0491 C9H7O+ 1 131.0491 -0.6 + 131.073 C9H9N+ 1 131.073 0.06 + 131.0858 C10H11+ 1 131.0855 1.78 + 132.057 C9H8O+ 1 132.057 0.22 + 132.0808 C9H10N+ 1 132.0808 0.18 + 133.0649 C9H9O+ 1 133.0648 0.8 + 133.0885 C9H11N+ 1 133.0886 -0.39 + 134.06 C8H8NO+ 1 134.06 -0.55 + 134.0965 C9H12N+ 1 134.0964 0.3 + 138.0914 C8H12NO+ 1 138.0913 0.79 + 143.0729 C10H9N+ 1 143.073 -0.31 + 144.0809 C10H10N+ 1 144.0808 0.54 + 145.0886 C10H11N+ 1 145.0886 -0.2 + 146.0601 C9H8NO+ 1 146.06 0.69 + 146.0965 C10H12N+ 1 146.0964 0.53 + 147.0679 C9H9NO+ 1 147.0679 0.38 + 147.1043 C10H13N+ 1 147.1043 0.63 + 148.0759 C9H10NO+ 1 148.0757 1.09 + 148.1122 C10H14N+ 1 148.1121 0.62 + 157.0887 C11H11N+ 1 157.0886 0.7 + 158.0966 C11H12N+ 1 158.0964 0.89 + 159.0438 C10H7O2+ 1 159.0441 -1.33 + 159.1038 C11H13N+ 1 159.1043 -3.05 + 160.0758 C10H10NO+ 1 160.0757 0.45 + 161.0596 C10H9O2+ 1 161.0597 -0.75 + 161.12 C11H15N+ 1 161.1199 0.39 + 162.0915 C10H12NO+ 1 162.0913 0.73 + 172.1121 C12H14N+ 1 172.1121 -0.12 + 174.0677 C11H10O2+ 1 174.0675 1.02 + 174.0914 C11H12NO+ 1 174.0913 0.46 + 175.0628 C10H9NO2+ 1 175.0628 0.33 + 175.0992 C11H13NO+ 1 175.0992 0.37 + 176.0707 C10H10NO2+ 1 176.0706 0.51 + 176.1071 C11H14NO+ 1 176.107 0.8 + 176.1434 C12H18N+ 1 176.1434 0.41 + 186.1286 C13H16N+ 1 186.1277 4.76 + 188.0706 C11H10NO2+ 1 188.0706 0.18 + 189.115 C12H15NO+ 1 189.1148 0.86 + 192.1015 C11H14NO2+ 1 192.1019 -2.19 + 202.0863 C12H12NO2+ 1 202.0863 0.32 + 203.0942 C12H13NO2+ 1 203.0941 0.48 + 204.1018 C12H14NO2+ 1 204.1019 -0.41 + 204.1384 C13H18NO+ 1 204.1383 0.37 + 216.1017 C13H14NO2+ 1 216.1019 -0.8 + 232.1332 C14H18NO2+ 1 232.1332 -0.12 +PK$NUM_PEAK: 67 +PK$PEAK: m/z int. rel.int. + 67.0177 40265 6 + 68.0129 121431.3 20 + 72.0806 12625.3 2 + 79.0543 31027 5 + 91.0542 91121.8 15 + 93.0699 57792.7 9 + 96.0443 21453.4 3 + 103.0543 98583.4 16 + 105.0699 145080.4 24 + 106.0652 39712.6 6 + 109.0647 8963.9 1 + 110.06 7467.3 1 + 115.0543 84921.9 14 + 116.0621 127892.7 21 + 117.0574 49337.6 8 + 117.07 62237.2 10 + 118.0652 55718.4 9 + 119.0729 52486 8 + 120.0807 67196.8 11 + 121.0648 75285.5 12 + 122.0599 18553.2 3 + 130.0651 57474.9 9 + 131.0491 59052.9 9 + 131.073 34892.5 5 + 131.0858 8703.3 1 + 132.057 172142.5 29 + 132.0808 267286.7 45 + 133.0649 30196.5 5 + 133.0885 29770.4 5 + 134.06 28358.1 4 + 134.0965 32005.4 5 + 138.0914 17536.7 2 + 143.0729 23822.6 4 + 144.0809 224347.2 37 + 145.0886 15477.6 2 + 146.0601 75030.8 12 + 146.0965 84093 14 + 147.0679 154852.4 26 + 147.1043 27354.3 4 + 148.0759 24144 4 + 148.1122 154575.7 26 + 157.0887 11094.3 1 + 158.0966 49703.6 8 + 159.0438 17692.7 2 + 159.1038 6928.4 1 + 160.0758 2638683 444 + 161.0596 19925.6 3 + 161.12 50095.6 8 + 162.0915 12147.3 2 + 172.1121 47222.2 7 + 174.0677 91935.9 15 + 174.0914 306190.9 51 + 175.0628 28088 4 + 175.0992 450054.5 75 + 176.0707 20441.6 3 + 176.1071 43027.8 7 + 176.1434 181717.5 30 + 186.1286 8450.6 1 + 188.0706 5928186 999 + 189.115 15162 2 + 192.1015 13611.6 2 + 202.0863 248309.3 41 + 203.0942 112327.8 18 + 204.1018 59006.4 9 + 204.1384 20414.8 3 + 216.1017 49144.1 8 + 232.1332 90245.5 15 +// diff --git a/UFZ/MSBNK-UFZ-WANA243801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA243801AD6CPH.txt new file mode 100644 index 00000000000..ddd4dd79315 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA243801AD6CPH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA243801AD6CPH +RECORD_TITLE: N-Cyclohexyl-2-benzothiazole-amine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Cyclohexyl-2-benzothiazole-amine +CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H16N2S +CH$EXACT_MASS: 232.103419512 +CH$SMILES: C1CCC(CC1)NC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15) +CH$LINK: CAS 28291-75-0 +CH$LINK: CHEBI 191148 +CH$LINK: PUBCHEM CID:591790 +CH$LINK: INCHIKEY UPWPIFMHSFSVLE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 514454 +CH$LINK: COMPTOX DTXSID50891506 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.535 min +MS$FOCUSED_ION: BASE_PEAK 233.1114 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.1107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 49041076 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0090000000-8815cdff5ad948fe3c25 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 233.1106 C13H17N2S+ 1 233.1107 -0.27 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 233.1106 15908677 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA243803B085PH.txt b/UFZ/MSBNK-UFZ-WANA243803B085PH.txt new file mode 100644 index 00000000000..5068f523a7f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA243803B085PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA243803B085PH +RECORD_TITLE: N-Cyclohexyl-2-benzothiazole-amine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Cyclohexyl-2-benzothiazole-amine +CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H16N2S +CH$EXACT_MASS: 232.103419512 +CH$SMILES: C1CCC(CC1)NC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15) +CH$LINK: CAS 28291-75-0 +CH$LINK: CHEBI 191148 +CH$LINK: PUBCHEM CID:591790 +CH$LINK: INCHIKEY UPWPIFMHSFSVLE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 514454 +CH$LINK: COMPTOX DTXSID50891506 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.535 min +MS$FOCUSED_ION: BASE_PEAK 233.1114 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.1107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 49041076 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0090000000-d0d04e5774d0ea9f751e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 151.0325 C7H7N2S+ 1 151.0324 0.04 + 233.1106 C13H17N2S+ 1 233.1107 -0.4 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 151.0325 64623.9 4 + 233.1106 15293626 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA243805070APH.txt b/UFZ/MSBNK-UFZ-WANA243805070APH.txt new file mode 100644 index 00000000000..f81cbd48b6a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA243805070APH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA243805070APH +RECORD_TITLE: N-Cyclohexyl-2-benzothiazole-amine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Cyclohexyl-2-benzothiazole-amine +CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H16N2S +CH$EXACT_MASS: 232.103419512 +CH$SMILES: C1CCC(CC1)NC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15) +CH$LINK: CAS 28291-75-0 +CH$LINK: CHEBI 191148 +CH$LINK: PUBCHEM CID:591790 +CH$LINK: INCHIKEY UPWPIFMHSFSVLE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 514454 +CH$LINK: COMPTOX DTXSID50891506 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.535 min +MS$FOCUSED_ION: BASE_PEAK 233.1114 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.1107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 49041076 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0090000000-5e6982f5ae024593c8e0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0855 C6H11+ 1 83.0855 -0.89 + 151.0325 C7H7N2S+ 1 151.0324 0.04 + 233.1107 C13H17N2S+ 1 233.1107 0.19 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 83.0855 24126 3 + 151.0325 734663.4 103 + 233.1107 7101636.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA243811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA243811C9CFPH.txt new file mode 100644 index 00000000000..94ab5fbf27d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA243811C9CFPH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA243811C9CFPH +RECORD_TITLE: N-Cyclohexyl-2-benzothiazole-amine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Cyclohexyl-2-benzothiazole-amine +CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H16N2S +CH$EXACT_MASS: 232.103419512 +CH$SMILES: C1CCC(CC1)NC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15) +CH$LINK: CAS 28291-75-0 +CH$LINK: CHEBI 191148 +CH$LINK: PUBCHEM CID:591790 +CH$LINK: INCHIKEY UPWPIFMHSFSVLE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 514454 +CH$LINK: COMPTOX DTXSID50891506 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.498 min +MS$FOCUSED_ION: BASE_PEAK 233.1115 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.1107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 68524856 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f89-0590000000-cd8a7a0d90271fb77b05 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -4.57 + 83.0855 C6H11+ 1 83.0855 -0.51 + 151.0324 C7H7N2S+ 1 151.0324 -0.01 + 233.1108 C13H17N2S+ 1 233.1107 0.24 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 55.054 246142.4 10 + 83.0855 848962.5 36 + 151.0324 15098100 655 + 233.1108 22994030 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA243813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA243813D9F1PH.txt new file mode 100644 index 00000000000..9a364e7f4d3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA243813D9F1PH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA243813D9F1PH +RECORD_TITLE: N-Cyclohexyl-2-benzothiazole-amine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Cyclohexyl-2-benzothiazole-amine +CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H16N2S +CH$EXACT_MASS: 232.103419512 +CH$SMILES: C1CCC(CC1)NC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15) +CH$LINK: CAS 28291-75-0 +CH$LINK: CHEBI 191148 +CH$LINK: PUBCHEM CID:591790 +CH$LINK: INCHIKEY UPWPIFMHSFSVLE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 514454 +CH$LINK: COMPTOX DTXSID50891506 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.498 min +MS$FOCUSED_ION: BASE_PEAK 233.1115 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.1107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 68524856 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-1930000000-695c4400cad60931152f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -4.23 + 83.0855 C6H11+ 1 83.0855 -0.23 + 124.0215 C6H6NS+ 1 124.0215 -0.38 + 151.0325 C7H7N2S+ 1 151.0324 0.09 + 233.1108 C13H17N2S+ 1 233.1107 0.43 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 55.054 1059797.8 43 + 83.0855 2079446.5 84 + 124.0215 52726.5 2 + 151.0325 24530166 999 + 233.1108 9532684 388 +// diff --git a/UFZ/MSBNK-UFZ-WANA2438155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2438155BE0PH.txt new file mode 100644 index 00000000000..2fa1bfe689f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2438155BE0PH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA2438155BE0PH +RECORD_TITLE: N-Cyclohexyl-2-benzothiazole-amine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Cyclohexyl-2-benzothiazole-amine +CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H16N2S +CH$EXACT_MASS: 232.103419512 +CH$SMILES: C1CCC(CC1)NC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15) +CH$LINK: CAS 28291-75-0 +CH$LINK: CHEBI 191148 +CH$LINK: PUBCHEM CID:591790 +CH$LINK: INCHIKEY UPWPIFMHSFSVLE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 514454 +CH$LINK: COMPTOX DTXSID50891506 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.498 min +MS$FOCUSED_ION: BASE_PEAK 233.1115 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.1107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 68524856 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-1900000000-abd354295405f944401f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -4.5 + 83.0855 C6H11+ 1 83.0855 -0.41 + 124.0216 C6H6NS+ 1 124.0215 0.54 + 151.0324 C7H7N2S+ 1 151.0324 -0.01 + 233.1108 C13H17N2S+ 1 233.1107 0.3 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 55.054 1754638.4 76 + 83.0855 2273898.5 98 + 124.0216 147359.3 6 + 151.0324 22973218 999 + 233.1108 2175957.8 94 +// diff --git a/UFZ/MSBNK-UFZ-WANA2438213166PH.txt b/UFZ/MSBNK-UFZ-WANA2438213166PH.txt new file mode 100644 index 00000000000..cdd65ba4b02 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2438213166PH.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UFZ-WANA2438213166PH +RECORD_TITLE: N-Cyclohexyl-2-benzothiazole-amine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Cyclohexyl-2-benzothiazole-amine +CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H16N2S +CH$EXACT_MASS: 232.103419512 +CH$SMILES: C1CCC(CC1)NC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15) +CH$LINK: CAS 28291-75-0 +CH$LINK: CHEBI 191148 +CH$LINK: PUBCHEM CID:591790 +CH$LINK: INCHIKEY UPWPIFMHSFSVLE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 514454 +CH$LINK: COMPTOX DTXSID50891506 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.481 min +MS$FOCUSED_ION: BASE_PEAK 233.1113 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.1107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 76010480 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-1900000000-cf865734b5d369212abe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0383 C4H5+ 1 53.0386 -4.29 + 55.054 C4H7+ 1 55.0542 -4.79 + 83.0855 C6H11+ 1 83.0855 -0.74 + 92.0495 C6H6N+ 1 92.0495 -0.21 + 109.0106 C6H5S+ 1 109.0106 -0.24 + 124.0215 C6H6NS+ 1 124.0215 -0.49 + 151.0324 C7H7N2S+ 1 151.0324 -0.2 + 233.1106 C13H17N2S+ 1 233.1107 -0.25 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 53.0383 65341.7 1 + 55.054 3951754.5 116 + 83.0855 3367558 99 + 92.0495 319007.1 9 + 109.0106 449787.5 13 + 124.0215 944735.3 27 + 151.0324 33854676 999 + 233.1106 647017.1 19 +// diff --git a/UFZ/MSBNK-UFZ-WANA2438237762PH.txt b/UFZ/MSBNK-UFZ-WANA2438237762PH.txt new file mode 100644 index 00000000000..54e4a1d5048 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2438237762PH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA2438237762PH +RECORD_TITLE: N-Cyclohexyl-2-benzothiazole-amine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Cyclohexyl-2-benzothiazole-amine +CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H16N2S +CH$EXACT_MASS: 232.103419512 +CH$SMILES: C1CCC(CC1)NC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15) +CH$LINK: CAS 28291-75-0 +CH$LINK: CHEBI 191148 +CH$LINK: PUBCHEM CID:591790 +CH$LINK: INCHIKEY UPWPIFMHSFSVLE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 514454 +CH$LINK: COMPTOX DTXSID50891506 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.481 min +MS$FOCUSED_ION: BASE_PEAK 233.1113 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.1107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 76010480 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0900000000-73a3c374560f18a51826 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0854 C6H11+ 1 83.0855 -1.2 + 92.0494 C6H6N+ 1 92.0495 -0.46 + 109.0106 C6H5S+ 1 109.0106 -0.59 + 118.0524 C7H6N2+ 1 118.0525 -1.12 + 124.0215 C6H6NS+ 1 124.0215 -0.68 + 151.0323 C7H7N2S+ 1 151.0324 -0.71 + 233.11 C13H17N2S+ 1 233.1107 -3.19 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 83.0854 2620497 85 + 92.0494 764216.5 24 + 109.0106 1535314.2 50 + 118.0524 88687.2 2 + 124.0215 2120173.5 69 + 151.0323 30572372 999 + 233.11 106527.1 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA243825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA243825AF82PH.txt new file mode 100644 index 00000000000..79de34f2f8c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA243825AF82PH.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UFZ-WANA243825AF82PH +RECORD_TITLE: N-Cyclohexyl-2-benzothiazole-amine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Cyclohexyl-2-benzothiazole-amine +CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H16N2S +CH$EXACT_MASS: 232.103419512 +CH$SMILES: C1CCC(CC1)NC1=NC2=CC=CC=C2S1 +CH$IUPAC: InChI=1S/C13H16N2S/c1-2-6-10(7-3-1)14-13-15-11-8-4-5-9-12(11)16-13/h4-5,8-10H,1-3,6-7H2,(H,14,15) +CH$LINK: CAS 28291-75-0 +CH$LINK: CHEBI 191148 +CH$LINK: PUBCHEM CID:591790 +CH$LINK: INCHIKEY UPWPIFMHSFSVLE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 514454 +CH$LINK: COMPTOX DTXSID50891506 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-245 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.481 min +MS$FOCUSED_ION: BASE_PEAK 233.1113 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.1107 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 76010480 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-2900000000-47fde7422971c492118a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0384 C4H5+ 1 53.0386 -4.22 + 55.054 C4H7+ 1 55.0542 -4.79 + 83.0855 C6H11+ 1 83.0855 -0.84 + 92.0494 C6H6N+ 1 92.0495 -0.29 + 109.0106 C6H5S+ 1 109.0106 -0.24 + 118.0525 C7H6N2+ 1 118.0525 -0.6 + 124.0215 C6H6NS+ 1 124.0215 -0.43 + 151.0324 C7H7N2S+ 1 151.0324 -0.4 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 53.0384 92589.6 5 + 55.054 3995426.2 216 + 83.0855 1247622.1 67 + 92.0494 1216744.4 65 + 109.0106 2772924.2 150 + 118.0525 227219.3 12 + 124.0215 2883318 156 + 151.0324 18423512 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA245601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA245601AD6CPH.txt new file mode 100644 index 00000000000..893ea44ccf4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA245601AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA245601AD6CPH +RECORD_TITLE: Velvione; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Velvione +CH$NAME: cyclohexadec-5-en-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H28O +CH$EXACT_MASS: 236.214015516 +CH$SMILES: O=C1CCCCCCCCCCC=CCCC1 +CH$IUPAC: InChI=1S/C16H28O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h6,8H,1-5,7,9-15H2 +CH$LINK: CAS 35951-24-7 +CH$LINK: PUBCHEM CID:162268 +CH$LINK: INCHIKEY ABRIMXGLNHCLIP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26547690 +CH$LINK: COMPTOX DTXSID8047139 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.375 min +MS$FOCUSED_ION: BASE_PEAK 116.9859 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.2213 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 652964.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0090000000-b2739b323633e94755ac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 123.1174 C9H15+ 1 123.1168 4.5 + 237.2216 C16H29O+ 1 237.2213 1.24 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 123.1174 1321.7 7 + 237.2216 165476.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA245603B085PH.txt b/UFZ/MSBNK-UFZ-WANA245603B085PH.txt new file mode 100644 index 00000000000..6bcd824a863 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA245603B085PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA245603B085PH +RECORD_TITLE: Velvione; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Velvione +CH$NAME: cyclohexadec-5-en-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H28O +CH$EXACT_MASS: 236.214015516 +CH$SMILES: O=C1CCCCCCCCCCC=CCCC1 +CH$IUPAC: InChI=1S/C16H28O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h6,8H,1-5,7,9-15H2 +CH$LINK: CAS 35951-24-7 +CH$LINK: PUBCHEM CID:162268 +CH$LINK: INCHIKEY ABRIMXGLNHCLIP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26547690 +CH$LINK: COMPTOX DTXSID8047139 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.375 min +MS$FOCUSED_ION: BASE_PEAK 116.9859 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.2213 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 652964.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0090000000-92dc139335e48fff4c5a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0699 C6H9+ 1 81.0699 -0.15 + 95.0856 C7H11+ 1 95.0855 1.17 + 123.1171 C9H15+ 1 123.1168 1.9 + 219.2106 C16H27+ 1 219.2107 -0.73 + 237.2215 C16H29O+ 1 237.2213 0.86 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 81.0699 4292.7 31 + 95.0856 1503.2 10 + 123.1171 3729.8 27 + 219.2106 3691.5 26 + 237.2215 137253.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA245605070APH.txt b/UFZ/MSBNK-UFZ-WANA245605070APH.txt new file mode 100644 index 00000000000..0c081bfc158 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA245605070APH.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-UFZ-WANA245605070APH +RECORD_TITLE: Velvione; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Velvione +CH$NAME: cyclohexadec-5-en-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H28O +CH$EXACT_MASS: 236.214015516 +CH$SMILES: O=C1CCCCCCCCCCC=CCCC1 +CH$IUPAC: InChI=1S/C16H28O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h6,8H,1-5,7,9-15H2 +CH$LINK: CAS 35951-24-7 +CH$LINK: PUBCHEM CID:162268 +CH$LINK: INCHIKEY ABRIMXGLNHCLIP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26547690 +CH$LINK: COMPTOX DTXSID8047139 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.375 min +MS$FOCUSED_ION: BASE_PEAK 116.9859 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.2213 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 652964.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-3290000000-6d85796d77c0906b84ae +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0541 C5H7+ 1 67.0542 -2.51 + 81.07 C6H9+ 1 81.0699 1.55 + 83.0856 C6H11+ 1 83.0855 0.58 + 95.0858 C7H11+ 1 95.0855 2.78 + 97.1014 C7H13+ 1 97.1012 1.8 + 109.1016 C8H13+ 1 109.1012 3.42 + 121.1011 C9H13+ 1 121.1012 -0.92 + 123.1169 C9H15+ 1 123.1168 0.66 + 135.1174 C10H15+ 1 135.1168 4.31 + 137.1323 C10H17+ 1 137.1325 -1.11 + 149.1327 C11H17+ 1 149.1325 1.37 + 219.211 C16H27+ 1 219.2107 1.29 + 237.2216 C16H29O+ 1 237.2213 1.44 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 67.0541 1639.2 33 + 81.07 7784.3 160 + 83.0856 2210.7 45 + 95.0858 4745.1 97 + 97.1014 1466.8 30 + 109.1016 2939.1 60 + 121.1011 1291.7 26 + 123.1169 5632 116 + 135.1174 1649.1 34 + 137.1323 2666 55 + 149.1327 1586.9 32 + 219.211 3345.6 69 + 237.2216 48410.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA245611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA245611C9CFPH.txt new file mode 100644 index 00000000000..b5516a41df8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA245611C9CFPH.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-UFZ-WANA245611C9CFPH +RECORD_TITLE: Velvione; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Velvione +CH$NAME: cyclohexadec-5-en-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H28O +CH$EXACT_MASS: 236.214015516 +CH$SMILES: O=C1CCCCCCCCCCC=CCCC1 +CH$IUPAC: InChI=1S/C16H28O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h6,8H,1-5,7,9-15H2 +CH$LINK: CAS 35951-24-7 +CH$LINK: PUBCHEM CID:162268 +CH$LINK: INCHIKEY ABRIMXGLNHCLIP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26547690 +CH$LINK: COMPTOX DTXSID8047139 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.344 min +MS$FOCUSED_ION: BASE_PEAK 116.9859 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.2213 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 665764.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001s-9430000000-8a1cdbb744c91f622938 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -2.22 + 57.0698 C4H9+ 1 57.0699 -1.64 + 67.0542 C5H7+ 1 67.0542 -0.2 + 69.0699 C5H9+ 1 69.0699 0.25 + 79.0543 C6H7+ 1 79.0542 0.55 + 81.07 C6H9+ 1 81.0699 1.52 + 83.0493 C5H7O+ 1 83.0491 2.44 + 83.0857 C6H11+ 1 83.0855 1.79 + 93.0699 C7H9+ 1 93.0699 0.26 + 95.0857 C7H11+ 1 95.0855 2.07 + 97.1014 C7H13+ 1 97.1012 2.08 + 107.0859 C8H11+ 1 107.0855 3.7 + 109.1014 C8H13+ 1 109.1012 1.67 + 111.117 C8H15+ 1 111.1168 1.85 + 121.1014 C9H13+ 1 121.1012 2.19 + 123.1171 C9H15+ 1 123.1168 2.02 + 135.1171 C10H15+ 1 135.1168 1.72 + 137.1328 C10H17+ 1 137.1325 2.35 + 149.1326 C11H17+ 1 149.1325 1.09 + 163.1483 C12H19+ 1 163.1481 1.18 + 169.0078 C14H+ 1 169.0073 3.28 + 195.1171 C15H15+ 1 195.1168 1.65 + 208.1247 C16H16+ 1 208.1247 0.3 + 219.211 C16H27+ 1 219.2107 1.37 + 237.2217 C16H29O+ 1 237.2213 1.7 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 55.0541 9719.5 202 + 57.0698 2503.7 52 + 67.0542 15278.1 318 + 69.0699 10003.1 208 + 79.0543 2190.4 45 + 81.07 42063.3 877 + 83.0493 2530.1 52 + 83.0857 17346.5 361 + 93.0699 2250.1 46 + 95.0857 29339.1 611 + 97.1014 10211.2 212 + 107.0859 3499 72 + 109.1014 17469.1 364 + 111.117 1797.5 37 + 121.1014 7773 162 + 123.1171 16140.9 336 + 135.1171 7223.8 150 + 137.1328 7756 161 + 149.1326 4744.2 98 + 163.1483 3050.1 63 + 169.0078 1055.8 22 + 195.1171 3841 80 + 208.1247 1572.7 32 + 219.211 8999.4 187 + 237.2217 47914.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA245613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA245613D9F1PH.txt new file mode 100644 index 00000000000..43c862016e8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA245613D9F1PH.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-UFZ-WANA245613D9F1PH +RECORD_TITLE: Velvione; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Velvione +CH$NAME: cyclohexadec-5-en-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H28O +CH$EXACT_MASS: 236.214015516 +CH$SMILES: O=C1CCCCCCCCCCC=CCCC1 +CH$IUPAC: InChI=1S/C16H28O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h6,8H,1-5,7,9-15H2 +CH$LINK: CAS 35951-24-7 +CH$LINK: PUBCHEM CID:162268 +CH$LINK: INCHIKEY ABRIMXGLNHCLIP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26547690 +CH$LINK: COMPTOX DTXSID8047139 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.344 min +MS$FOCUSED_ION: BASE_PEAK 116.9859 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.2213 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 665764.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05o1-9200000000-c7fca49032977061686b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -2.22 + 57.0698 C4H9+ 1 57.0699 -1.51 + 67.0542 C5H7+ 1 67.0542 -0.2 + 69.0699 C5H9+ 1 69.0699 -0.08 + 79.0544 C6H7+ 1 79.0542 1.81 + 81.07 C6H9+ 1 81.0699 1.61 + 83.0493 C5H7O+ 1 83.0491 2.44 + 83.0857 C6H11+ 1 83.0855 1.88 + 93.0701 C7H9+ 1 93.0699 2.64 + 95.0857 C7H11+ 1 95.0855 2.31 + 97.065 C6H9O+ 1 97.0648 2.01 + 97.1014 C7H13+ 1 97.1012 2.08 + 107.0857 C8H11+ 1 107.0855 1.71 + 109.1014 C8H13+ 1 109.1012 1.81 + 111.1171 C8H15+ 1 111.1168 2.05 + 121.1014 C9H13+ 1 121.1012 1.81 + 123.117 C9H15+ 1 123.1168 1.71 + 135.1171 C10H15+ 1 135.1168 2.17 + 137.1326 C10H17+ 1 137.1325 0.91 + 149.1329 C11H17+ 1 149.1325 3.03 + 163.1485 C12H19+ 1 163.1481 2.58 + 193.1013 C15H13+ 1 193.1012 0.69 + 195.1168 C15H15+ 1 195.1168 -0.15 + 208.1249 C16H16+ 1 208.1247 1.32 + 209.1329 C16H17+ 1 209.1325 1.99 + 219.2105 C16H27+ 1 219.2107 -0.92 + 237.2216 C16H29O+ 1 237.2213 1.25 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 55.0541 19165.8 396 + 57.0698 4537.4 93 + 67.0542 21660.2 448 + 69.0699 22221.6 460 + 79.0544 4075.5 84 + 81.07 48234.5 999 + 83.0493 3087.4 63 + 83.0857 24093.4 499 + 93.0701 5643.4 116 + 95.0857 44904.4 930 + 97.065 2349.2 48 + 97.1014 17060 353 + 107.0857 5355.7 110 + 109.1014 19386.3 401 + 111.1171 2539.1 52 + 121.1014 7415.8 153 + 123.117 13182.8 273 + 135.1171 6768.9 140 + 137.1326 4347.5 90 + 149.1329 4698.1 97 + 163.1485 2241.3 46 + 193.1013 1394.8 28 + 195.1168 3664 75 + 208.1249 1905.1 39 + 209.1329 1095.5 22 + 219.2105 3653.2 75 + 237.2216 8428.5 174 +// diff --git a/UFZ/MSBNK-UFZ-WANA2456155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2456155BE0PH.txt new file mode 100644 index 00000000000..66514116d1a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2456155BE0PH.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-UFZ-WANA2456155BE0PH +RECORD_TITLE: Velvione; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Velvione +CH$NAME: cyclohexadec-5-en-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H28O +CH$EXACT_MASS: 236.214015516 +CH$SMILES: O=C1CCCCCCCCCCC=CCCC1 +CH$IUPAC: InChI=1S/C16H28O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h6,8H,1-5,7,9-15H2 +CH$LINK: CAS 35951-24-7 +CH$LINK: PUBCHEM CID:162268 +CH$LINK: INCHIKEY ABRIMXGLNHCLIP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26547690 +CH$LINK: COMPTOX DTXSID8047139 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.344 min +MS$FOCUSED_ION: BASE_PEAK 116.9859 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.2213 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 665764.06 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05o1-9100000000-b666e81aba119f1faff1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -2.22 + 57.0698 C4H9+ 1 57.0699 -1.64 + 67.0542 C5H7+ 1 67.0542 0.26 + 69.0699 C5H9+ 1 69.0699 0.36 + 79.0544 C6H7+ 1 79.0542 1.61 + 81.07 C6H9+ 1 81.0699 1.8 + 83.0857 C6H11+ 1 83.0855 2.16 + 93.07 C7H9+ 1 93.0699 1.33 + 95.0858 C7H11+ 1 95.0855 2.55 + 97.0652 C6H9O+ 1 97.0648 4.05 + 97.1014 C7H13+ 1 97.1012 2.31 + 107.0858 C8H11+ 1 107.0855 2.21 + 109.1014 C8H13+ 1 109.1012 2.16 + 121.1014 C9H13+ 1 121.1012 1.81 + 123.1171 C9H15+ 1 123.1168 2.33 + 135.1173 C10H15+ 1 135.1168 3.19 + 169.0065 C14H+ 1 169.0073 -4.67 + 181.1011 C14H13+ 1 181.1012 -0.49 + 193.1018 C15H13+ 1 193.1012 3.3 + 195.1171 C15H15+ 1 195.1168 1.49 + 207.1175 C16H15+ 1 207.1168 3.45 + 208.1247 C16H16+ 1 208.1247 0.44 + 209.1332 C16H17+ 1 209.1325 3.52 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 55.0541 20230.2 669 + 57.0698 4169.3 137 + 67.0542 16973.9 561 + 69.0699 19062.4 630 + 79.0544 3173.2 105 + 81.07 29466.1 975 + 83.0857 18653.6 617 + 93.07 4360.9 144 + 95.0858 30185.6 999 + 97.0652 2240.9 74 + 97.1014 8860.5 293 + 107.0858 3476.8 115 + 109.1014 9217.4 305 + 121.1014 2920.9 96 + 123.1171 2785.9 92 + 135.1173 2528.5 83 + 169.0065 1112.3 36 + 181.1011 1128.7 37 + 193.1018 2212.4 73 + 195.1171 1696.4 56 + 207.1175 2101.2 69 + 208.1247 2074.1 68 + 209.1332 1756.7 58 +// diff --git a/UFZ/MSBNK-UFZ-WANA2456213166PH.txt b/UFZ/MSBNK-UFZ-WANA2456213166PH.txt new file mode 100644 index 00000000000..ef1eb84425a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2456213166PH.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-UFZ-WANA2456213166PH +RECORD_TITLE: Velvione; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Velvione +CH$NAME: cyclohexadec-5-en-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H28O +CH$EXACT_MASS: 236.214015516 +CH$SMILES: O=C1CCCCCCCCCCC=CCCC1 +CH$IUPAC: InChI=1S/C16H28O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h6,8H,1-5,7,9-15H2 +CH$LINK: CAS 35951-24-7 +CH$LINK: PUBCHEM CID:162268 +CH$LINK: INCHIKEY ABRIMXGLNHCLIP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26547690 +CH$LINK: COMPTOX DTXSID8047139 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.330 min +MS$FOCUSED_ION: BASE_PEAK 116.9859 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.2213 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 617820.94 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-067j-9100000000-61e4a752ed391c368bff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -2.64 + 57.0698 C4H9+ 1 57.0699 -2.2 + 67.0542 C5H7+ 1 67.0542 -0.2 + 69.0699 C5H9+ 1 69.0699 -0.08 + 79.0544 C6H7+ 1 79.0542 2.06 + 81.07 C6H9+ 1 81.0699 1 + 83.0493 C5H7O+ 1 83.0491 2.39 + 83.0856 C6H11+ 1 83.0855 0.82 + 93.07 C7H9+ 1 93.0699 1.64 + 95.0857 C7H11+ 1 95.0855 1.59 + 97.1013 C7H13+ 1 97.1012 1.3 + 107.0856 C8H11+ 1 107.0855 0.7 + 109.1014 C8H13+ 1 109.1012 1.94 + 121.1015 C9H13+ 1 121.1012 2.76 + 123.1171 C9H15+ 1 123.1168 1.85 + 180.0926 C14H12+ 1 180.0934 -4.12 + 193.1016 C15H13+ 1 193.1012 2.06 + 207.1172 C16H15+ 1 207.1168 1.72 + 208.1242 C16H16+ 1 208.1247 -2.02 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 55.0541 21045 911 + 57.0698 5447.8 236 + 67.0542 16785.5 727 + 69.0699 18064.6 782 + 79.0544 3778 163 + 81.07 23053.2 999 + 83.0493 2086.1 90 + 83.0856 11633.2 504 + 93.07 5387 233 + 95.0857 22410.1 971 + 97.1013 4196 181 + 107.0856 2878.6 124 + 109.1014 5963 258 + 121.1015 1558.1 67 + 123.1171 1309.3 56 + 180.0926 1365.9 59 + 193.1016 4248.8 184 + 207.1172 3291.6 142 + 208.1242 1617 70 +// diff --git a/UFZ/MSBNK-UFZ-WANA2456237762PH.txt b/UFZ/MSBNK-UFZ-WANA2456237762PH.txt new file mode 100644 index 00000000000..3a630cfa59e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2456237762PH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA2456237762PH +RECORD_TITLE: Velvione; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Velvione +CH$NAME: cyclohexadec-5-en-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H28O +CH$EXACT_MASS: 236.214015516 +CH$SMILES: O=C1CCCCCCCCCCC=CCCC1 +CH$IUPAC: InChI=1S/C16H28O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h6,8H,1-5,7,9-15H2 +CH$LINK: CAS 35951-24-7 +CH$LINK: PUBCHEM CID:162268 +CH$LINK: INCHIKEY ABRIMXGLNHCLIP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26547690 +CH$LINK: COMPTOX DTXSID8047139 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.330 min +MS$FOCUSED_ION: BASE_PEAK 116.9859 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.2213 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 617820.94 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-067j-9000000000-a0fde8b466a36908ccb5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -2.51 + 57.0697 C4H9+ 1 57.0699 -2.93 + 67.0542 C5H7+ 1 67.0542 -0.42 + 69.0699 C5H9+ 1 69.0699 0.14 + 79.0543 C6H7+ 1 79.0542 1.38 + 81.07 C6H9+ 1 81.0699 1.66 + 83.0493 C5H7O+ 1 83.0491 2.11 + 83.0857 C6H11+ 1 83.0855 1.92 + 91.0544 C7H7+ 1 91.0542 1.44 + 93.07 C7H9+ 1 93.0699 1.39 + 95.0857 C7H11+ 1 95.0855 1.99 + 97.1014 C7H13+ 1 97.1012 2.71 + 107.0858 C8H11+ 1 107.0855 2.2 + 109.1014 C8H13+ 1 109.1012 2.22 + 179.0858 C14H11+ 1 179.0855 1.31 + 180.0933 C14H12+ 1 180.0934 -0.05 + 193.1015 C15H13+ 1 193.1012 1.43 + 207.1172 C16H15+ 1 207.1168 1.72 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 55.0541 40757.6 999 + 57.0697 5690.1 139 + 67.0542 26686.4 654 + 69.0699 26330.6 645 + 79.0543 5889.5 144 + 81.07 34056.3 834 + 83.0493 2059.4 50 + 83.0857 13697.5 335 + 91.0544 1336.8 32 + 93.07 6700.2 164 + 95.0857 27814.9 681 + 97.1014 3923.9 96 + 107.0858 3235.1 79 + 109.1014 5924.7 145 + 179.0858 1764.2 43 + 180.0933 1235.8 30 + 193.1015 4975.1 121 + 207.1172 4506.1 110 +// diff --git a/UFZ/MSBNK-UFZ-WANA245625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA245625AF82PH.txt new file mode 100644 index 00000000000..2e851e7648a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA245625AF82PH.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-UFZ-WANA245625AF82PH +RECORD_TITLE: Velvione; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Velvione +CH$NAME: cyclohexadec-5-en-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H28O +CH$EXACT_MASS: 236.214015516 +CH$SMILES: O=C1CCCCCCCCCCC=CCCC1 +CH$IUPAC: InChI=1S/C16H28O/c17-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-16/h6,8H,1-5,7,9-15H2 +CH$LINK: CAS 35951-24-7 +CH$LINK: PUBCHEM CID:162268 +CH$LINK: INCHIKEY ABRIMXGLNHCLIP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26547690 +CH$LINK: COMPTOX DTXSID8047139 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-250 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.330 min +MS$FOCUSED_ION: BASE_PEAK 116.9859 +MS$FOCUSED_ION: PRECURSOR_M/Z 237.2213 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 617820.94 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0api-9000000000-7fd10f8562674fb9a21b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0541 C4H7+ 1 55.0542 -2.64 + 57.0697 C4H9+ 1 57.0699 -2.4 + 67.0542 C5H7+ 1 67.0542 -0.31 + 69.0699 C5H9+ 1 69.0699 -0.3 + 79.0543 C6H7+ 1 79.0542 0.9 + 81.07 C6H9+ 1 81.0699 1.38 + 83.0491 C5H7O+ 1 83.0491 -0.18 + 83.0857 C6H11+ 1 83.0855 1.64 + 91.0543 C7H7+ 1 91.0542 0.44 + 93.0701 C7H9+ 1 93.0699 2.79 + 95.0857 C7H11+ 1 95.0855 1.91 + 107.0856 C8H11+ 1 107.0855 0.91 + 109.1014 C8H13+ 1 109.1012 2.5 + 179.0854 C14H11+ 1 179.0855 -0.56 + 180.0939 C14H12+ 1 180.0934 3 + 193.1014 C15H13+ 1 193.1012 1.2 + 207.1168 C16H15+ 1 207.1168 -0.34 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 55.0541 34862.4 999 + 57.0697 3999.3 114 + 67.0542 19243.7 551 + 69.0699 17818.6 510 + 79.0543 5478.4 156 + 81.07 23883.6 684 + 83.0491 1908 54 + 83.0857 7206 206 + 91.0543 1469.3 42 + 93.0701 4872.1 139 + 95.0857 14807.2 424 + 107.0856 1538.8 44 + 109.1014 1809.5 51 + 179.0854 2780.1 79 + 180.0939 1039.1 29 + 193.1014 4946.3 141 + 207.1168 4284.7 122 +// diff --git a/UFZ/MSBNK-UFZ-WANA246011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA246011C9CFPH.txt new file mode 100644 index 00000000000..d3477a3213d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA246011C9CFPH.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-UFZ-WANA246011C9CFPH +RECORD_TITLE: Allethrin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Allethrin +CH$NAME: (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H26O3 +CH$EXACT_MASS: 302.188194692 +CH$SMILES: CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C +CH$IUPAC: InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 +CH$LINK: CAS 584-79-2 +CH$LINK: CHEBI 34572 +CH$LINK: KEGG D07530 +CH$LINK: PUBCHEM CID:11442 +CH$LINK: INCHIKEY ZCVAOQKBXKSDMS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10958 +CH$LINK: COMPTOX DTXSID8035180 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.618 min +MS$FOCUSED_ION: BASE_PEAK 255.1747 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1854251.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00ds-1900000000-6413716a173d7378b354 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0698 C5H9+ 1 69.0699 -1.18 + 79.0543 C6H7+ 1 79.0542 1.52 + 81.07 C6H9+ 1 81.0699 1.43 + 83.0492 C5H7O+ 1 83.0491 1.16 + 93.0701 C7H9+ 1 93.0699 2.39 + 95.0856 C7H11+ 1 95.0855 1.19 + 107.0857 C8H11+ 1 107.0855 1.99 + 109.0649 C7H9O+ 1 109.0648 0.91 + 109.1014 C8H13+ 1 109.1012 1.81 + 121.0651 C8H9O+ 1 121.0648 2.2 + 121.1014 C9H13+ 1 121.1012 1.81 + 123.1171 C9H15+ 1 123.1168 1.96 + 125.0594 C7H9O2+ 1 125.0597 -2.7 + 135.0807 C9H11O+ 1 135.0804 1.9 + 137.0963 C9H13O+ 1 137.0961 1.53 + 139.1121 C9H15O+ 1 139.1117 2.37 + 143.0857 C11H11+ 1 143.0855 0.93 + 145.1014 C11H13+ 1 145.1012 1.23 + 147.1168 C11H15+ 1 147.1168 -0.03 + 149.0963 C10H13O+ 1 149.0961 1.56 + 157.1013 C12H13+ 1 157.1012 0.67 + 159.1166 C12H15+ 1 159.1168 -1.46 + 161.0963 C11H13O+ 1 161.0961 1.25 + 161.1325 C12H17+ 1 161.1325 0.25 + 163.1115 C11H15O+ 1 163.1117 -1.48 + 167.1068 C10H15O2+ 1 167.1067 0.88 + 173.1325 C13H17+ 1 173.1325 0.24 + 201.1276 C14H17O+ 1 201.1274 0.95 + 203.1434 C14H19O+ 1 203.143 1.57 + 215.144 C15H19O+ 1 215.143 4.52 + 257.1901 C18H25O+ 1 257.19 0.52 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 69.0698 1845.9 45 + 79.0543 4578.2 111 + 81.07 6729.6 164 + 83.0492 1221.5 29 + 93.0701 8603.2 209 + 95.0856 3850.2 93 + 107.0857 9222.6 225 + 109.0649 2778.1 67 + 109.1014 3345.3 81 + 121.0651 4455.5 108 + 121.1014 40947.3 999 + 123.1171 14548 354 + 125.0594 2295.4 56 + 135.0807 15336.1 374 + 137.0963 13781.1 336 + 139.1121 10344.7 252 + 143.0857 1280.7 31 + 145.1014 1332 32 + 147.1168 1928.7 47 + 149.0963 34320.8 837 + 157.1013 1645.5 40 + 159.1166 1465.5 35 + 161.0963 1727.7 42 + 161.1325 1410.2 34 + 163.1115 1430.8 34 + 167.1068 5367.9 130 + 173.1325 2107.6 51 + 201.1276 3095.3 75 + 203.1434 4991.2 121 + 215.144 2433.5 59 + 257.1901 1456.4 35 +// diff --git a/UFZ/MSBNK-UFZ-WANA246013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA246013D9F1PH.txt new file mode 100644 index 00000000000..f6ced596939 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA246013D9F1PH.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-UFZ-WANA246013D9F1PH +RECORD_TITLE: Allethrin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Allethrin +CH$NAME: (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H26O3 +CH$EXACT_MASS: 302.188194692 +CH$SMILES: CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C +CH$IUPAC: InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 +CH$LINK: CAS 584-79-2 +CH$LINK: CHEBI 34572 +CH$LINK: KEGG D07530 +CH$LINK: PUBCHEM CID:11442 +CH$LINK: INCHIKEY ZCVAOQKBXKSDMS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10958 +CH$LINK: COMPTOX DTXSID8035180 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.618 min +MS$FOCUSED_ION: BASE_PEAK 255.1747 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1854251.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-2900000000-3f9726a3f0f1abf31c6b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.07 C5H9+ 1 69.0699 2.46 + 79.0544 C6H7+ 1 79.0542 1.61 + 81.07 C6H9+ 1 81.0699 1.33 + 83.0493 C5H7O+ 1 83.0491 2.26 + 91.0544 C7H7+ 1 91.0542 2.21 + 93.0701 C7H9+ 1 93.0699 2.15 + 95.0857 C7H11+ 1 95.0855 1.35 + 105.07 C8H9+ 1 105.0699 1.03 + 107.0857 C8H11+ 1 107.0855 1.42 + 109.065 C7H9O+ 1 109.0648 1.75 + 109.1016 C8H13+ 1 109.1012 3.77 + 119.0858 C9H11+ 1 119.0855 2.36 + 121.065 C8H9O+ 1 121.0648 1.95 + 121.1014 C9H13+ 1 121.1012 1.75 + 123.117 C9H15+ 1 123.1168 1.71 + 125.0595 C7H9O2+ 1 125.0597 -1.42 + 131.0853 C10H11+ 1 131.0855 -1.6 + 133.1015 C10H13+ 1 133.1012 2.32 + 135.0807 C9H11O+ 1 135.0804 1.56 + 137.0964 C9H13O+ 1 137.0961 1.97 + 139.1119 C9H15O+ 1 139.1117 1.49 + 143.0862 C11H11+ 1 143.0855 4.99 + 147.117 C11H15+ 1 147.1168 1.42 + 149.0963 C10H13O+ 1 149.0961 1.45 + 157.1007 C12H13+ 1 157.1012 -3.02 + 159.1168 C12H15+ 1 159.1168 -0.02 + 161.0962 C11H13O+ 1 161.0961 0.88 + 161.1332 C12H17+ 1 161.1325 4.42 + 167.1074 C10H15O2+ 1 167.1067 4.53 + 173.132 C13H17+ 1 173.1325 -2.76 + 175.1118 C12H15O+ 1 175.1117 0.47 + 203.1427 C14H19O+ 1 203.143 -1.89 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 69.07 1514 49 + 79.0544 5635.7 183 + 81.07 7579.6 246 + 83.0493 1528.6 49 + 91.0544 2414.6 78 + 93.0701 8675.1 282 + 95.0857 5771 187 + 105.07 3038.1 98 + 107.0857 7438.6 242 + 109.065 5565.4 181 + 109.1016 2623 85 + 119.0858 1514.6 49 + 121.065 6784.2 220 + 121.1014 30689.7 999 + 123.117 7732.3 251 + 125.0595 1570.8 51 + 131.0853 1540.7 50 + 133.1015 1239.8 40 + 135.0807 7136.9 232 + 137.0964 8203.7 267 + 139.1119 4671.7 152 + 143.0862 1358.6 44 + 147.117 1123.9 36 + 149.0963 20084.9 653 + 157.1007 1186 38 + 159.1168 1447.1 47 + 161.0962 1607.8 52 + 161.1332 1461.7 47 + 167.1074 1028.2 33 + 173.132 2051.6 66 + 175.1118 1389.8 45 + 203.1427 1759.9 57 +// diff --git a/UFZ/MSBNK-UFZ-WANA2460155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2460155BE0PH.txt new file mode 100644 index 00000000000..7262f5c90d3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2460155BE0PH.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-UFZ-WANA2460155BE0PH +RECORD_TITLE: Allethrin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Allethrin +CH$NAME: (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H26O3 +CH$EXACT_MASS: 302.188194692 +CH$SMILES: CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C +CH$IUPAC: InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3 +CH$LINK: CAS 584-79-2 +CH$LINK: CHEBI 34572 +CH$LINK: KEGG D07530 +CH$LINK: PUBCHEM CID:11442 +CH$LINK: INCHIKEY ZCVAOQKBXKSDMS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10958 +CH$LINK: COMPTOX DTXSID8035180 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.618 min +MS$FOCUSED_ION: BASE_PEAK 255.1747 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1854251.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05fr-3900000000-fb1181d1d8d914261f74 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.07 C5H9+ 1 69.0699 2.35 + 79.0543 C6H7+ 1 79.0542 1.52 + 81.07 C6H9+ 1 81.0699 1.8 + 91.0544 C7H7+ 1 91.0542 1.79 + 93.0702 C7H9+ 1 93.0699 3.13 + 95.0857 C7H11+ 1 95.0855 1.43 + 105.0699 C8H9+ 1 105.0699 0.52 + 107.0857 C8H11+ 1 107.0855 1.21 + 109.065 C7H9O+ 1 109.0648 1.96 + 109.1009 C8H13+ 1 109.1012 -2.18 + 119.0858 C9H11+ 1 119.0855 2.1 + 121.065 C8H9O+ 1 121.0648 2.01 + 121.1014 C9H13+ 1 121.1012 1.75 + 123.117 C9H15+ 1 123.1168 1.4 + 131.0854 C10H11+ 1 131.0855 -1.14 + 133.1017 C10H13+ 1 133.1012 3.92 + 135.0806 C9H11O+ 1 135.0804 0.88 + 137.0963 C9H13O+ 1 137.0961 1.19 + 139.1116 C9H15O+ 1 139.1117 -1.36 + 145.1013 C11H13+ 1 145.1012 1.02 + 149.0962 C10H13O+ 1 149.0961 0.94 + 157.1016 C12H13+ 1 157.1012 2.62 + 201.1278 C14H17O+ 1 201.1274 2.24 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 69.07 1798.7 90 + 79.0543 5295.1 267 + 81.07 7558 381 + 91.0544 3325.6 167 + 93.0702 7077.9 357 + 95.0857 4864.1 245 + 105.0699 5120.4 258 + 107.0857 6156.1 310 + 109.065 5777 291 + 109.1009 1087.1 54 + 119.0858 2235.6 112 + 121.065 6774.3 341 + 121.1014 19797.5 999 + 123.117 3449.9 174 + 131.0854 1513.2 76 + 133.1017 1202 60 + 135.0806 2800.5 141 + 137.0963 2973.4 150 + 139.1116 1728.9 87 + 145.1013 1313.6 66 + 149.0962 6903.5 348 + 157.1016 1295.4 65 + 201.1278 1073.7 54 +// diff --git a/UFZ/MSBNK-UFZ-WANA248201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA248201AD6CPH.txt new file mode 100644 index 00000000000..c5b90ff089f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA248201AD6CPH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA248201AD6CPH +RECORD_TITLE: 4-Nitroquinoline-1-oxide; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Nitroquinoline-1-oxide +CH$NAME: 4-Nitroquinoline N-oxide +CH$NAME: 4-nitro-1-oxidoquinolin-1-ium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6N2O3 +CH$EXACT_MASS: 190.037842052 +CH$SMILES: [O-][N+](=O)C1=CC=[N+]([O-])C2=CC=CC=C12 +CH$IUPAC: InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H +CH$LINK: CAS 56-57-5 +CH$LINK: CHEBI 16907 +CH$LINK: KEGG C03474 +CH$LINK: PUBCHEM CID:5955 +CH$LINK: INCHIKEY YHQDZJICGQWFHK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5740 +CH$LINK: COMPTOX DTXSID5025780 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.232 min +MS$FOCUSED_ION: BASE_PEAK 264.1761 +MS$FOCUSED_ION: PRECURSOR_M/Z 191.0451 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4210974.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-47836906f98f56f0a613 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 145.052 C9H7NO+ 1 145.0522 -1.72 + 161.0469 C9H7NO2+ 1 161.0471 -1.13 + 191.045 C9H7N2O3+ 1 191.0451 -0.77 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 145.052 5673.5 4 + 161.0469 19783 15 + 191.045 1316759.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA248203B085PH.txt b/UFZ/MSBNK-UFZ-WANA248203B085PH.txt new file mode 100644 index 00000000000..712107b5835 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA248203B085PH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA248203B085PH +RECORD_TITLE: 4-Nitroquinoline-1-oxide; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Nitroquinoline-1-oxide +CH$NAME: 4-Nitroquinoline N-oxide +CH$NAME: 4-nitro-1-oxidoquinolin-1-ium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6N2O3 +CH$EXACT_MASS: 190.037842052 +CH$SMILES: [O-][N+](=O)C1=CC=[N+]([O-])C2=CC=CC=C12 +CH$IUPAC: InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H +CH$LINK: CAS 56-57-5 +CH$LINK: CHEBI 16907 +CH$LINK: KEGG C03474 +CH$LINK: PUBCHEM CID:5955 +CH$LINK: INCHIKEY YHQDZJICGQWFHK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5740 +CH$LINK: COMPTOX DTXSID5025780 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.232 min +MS$FOCUSED_ION: BASE_PEAK 264.1761 +MS$FOCUSED_ION: PRECURSOR_M/Z 191.0451 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4210974.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-2c14d62263baa0fc2fd5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 145.0521 C9H7NO+ 1 145.0522 -0.99 + 161.0469 C9H7NO2+ 1 161.0471 -1.23 + 191.0449 C9H7N2O3+ 1 191.0451 -1.09 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 145.0521 31387.8 22 + 161.0469 64299.8 45 + 191.0449 1415359.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA248205070APH.txt b/UFZ/MSBNK-UFZ-WANA248205070APH.txt new file mode 100644 index 00000000000..cbdef57262e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA248205070APH.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-UFZ-WANA248205070APH +RECORD_TITLE: 4-Nitroquinoline-1-oxide; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Nitroquinoline-1-oxide +CH$NAME: 4-Nitroquinoline N-oxide +CH$NAME: 4-nitro-1-oxidoquinolin-1-ium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6N2O3 +CH$EXACT_MASS: 190.037842052 +CH$SMILES: [O-][N+](=O)C1=CC=[N+]([O-])C2=CC=CC=C12 +CH$IUPAC: InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H +CH$LINK: CAS 56-57-5 +CH$LINK: CHEBI 16907 +CH$LINK: KEGG C03474 +CH$LINK: PUBCHEM CID:5955 +CH$LINK: INCHIKEY YHQDZJICGQWFHK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5740 +CH$LINK: COMPTOX DTXSID5025780 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.232 min +MS$FOCUSED_ION: BASE_PEAK 264.1761 +MS$FOCUSED_ION: PRECURSOR_M/Z 191.0451 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4210974.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-c713fa1bb880c33143e3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0384 C6H5+ 1 77.0386 -1.73 + 90.0463 C7H6+ 1 90.0464 -1.57 + 91.0414 C6H5N+ 1 91.0417 -2.93 + 104.0494 C7H6N+ 1 104.0495 -0.49 + 105.0576 C7H7N+ 1 105.0573 2.63 + 116.0494 C8H6N+ 1 116.0495 -0.5 + 117.0574 C8H7N+ 1 117.0573 0.75 + 133.0523 C8H7NO+ 1 133.0522 0.8 + 144.0445 C9H6NO+ 1 144.0444 0.82 + 145.0522 C9H7NO+ 1 145.0522 -0.15 + 161.0471 C9H7NO2+ 1 161.0471 -0.28 + 191.0451 C9H7N2O3+ 1 191.0451 -0.13 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 77.0384 2188.2 2 + 90.0463 3526.2 3 + 91.0414 2034.8 1 + 104.0494 6796.1 6 + 105.0576 1318.6 1 + 116.0494 7165.5 6 + 117.0574 3193.4 2 + 133.0523 2730.6 2 + 144.0445 6614.7 6 + 145.0522 245700.8 224 + 161.0471 227880.5 208 + 191.0451 1092624.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2482213166PH.txt b/UFZ/MSBNK-UFZ-WANA2482213166PH.txt new file mode 100644 index 00000000000..60712f83b99 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2482213166PH.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-UFZ-WANA2482213166PH +RECORD_TITLE: 4-Nitroquinoline-1-oxide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Nitroquinoline-1-oxide +CH$NAME: 4-Nitroquinoline N-oxide +CH$NAME: 4-nitro-1-oxidoquinolin-1-ium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6N2O3 +CH$EXACT_MASS: 190.037842052 +CH$SMILES: [O-][N+](=O)C1=CC=[N+]([O-])C2=CC=CC=C12 +CH$IUPAC: InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H +CH$LINK: CAS 56-57-5 +CH$LINK: CHEBI 16907 +CH$LINK: KEGG C03474 +CH$LINK: PUBCHEM CID:5955 +CH$LINK: INCHIKEY YHQDZJICGQWFHK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5740 +CH$LINK: COMPTOX DTXSID5025780 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.311 min +MS$FOCUSED_ION: BASE_PEAK 360.2164 +MS$FOCUSED_ION: PRECURSOR_M/Z 191.0451 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5930788 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-002b-0900000000-baa53c22b621da3f64cd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0383 C6H5+ 1 77.0386 -4.17 + 78.0461 C6H6+ 1 78.0464 -4.19 + 89.0384 C7H5+ 1 89.0386 -2.45 + 90.0461 C7H6+ 1 90.0464 -3.03 + 91.0414 C6H5N+ 1 91.0417 -3.22 + 95.0489 C6H7O+ 1 95.0491 -2.9 + 104.0491 C7H6N+ 1 104.0495 -3.13 + 105.0334 C7H5O+ 1 105.0335 -1.31 + 105.0444 C6H5N2+ 1 105.0447 -3.22 + 105.0571 C7H7N+ 1 105.0573 -2.16 + 116.0491 C8H6N+ 1 116.0495 -3 + 117.0571 C8H7N+ 1 117.0573 -2.13 + 128.0491 C9H6N+ 1 128.0495 -3.16 + 129.0442 C8H5N2+ 1 129.0447 -4.06 + 132.044 C8H6NO+ 1 132.0444 -2.88 + 133.0518 C8H7NO+ 1 133.0522 -2.97 + 144.0441 C9H6NO+ 1 144.0444 -1.84 + 145.0518 C9H7NO+ 1 145.0522 -3.2 + 160.0386 C9H6NO2+ 1 160.0393 -4.45 + 161.0466 C9H7NO2+ 1 161.0471 -3.29 + 162.018 C8H4NO3+ 1 162.0186 -3.78 + 177.0416 C9H7NO3+ 1 177.042 -2.73 + 191.0446 C9H7N2O3+ 1 191.0451 -2.7 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 77.0383 25925.4 22 + 78.0461 1649 1 + 89.0384 5707.6 4 + 90.0461 25422.1 21 + 91.0414 29208.6 25 + 95.0489 4896 4 + 104.0491 38069.6 32 + 105.0334 3139 2 + 105.0444 9039 7 + 105.0571 4831.4 4 + 116.0491 219739.3 188 + 117.0571 5436.4 4 + 128.0491 712329 612 + 129.0442 10318.2 8 + 132.044 8833.9 7 + 133.0518 7036.5 6 + 144.0441 22453.2 19 + 145.0518 1162180.9 999 + 160.0386 1545.9 1 + 161.0466 51542 44 + 162.018 3531.2 3 + 177.0416 9430 8 + 191.0446 12939.6 11 +// diff --git a/UFZ/MSBNK-UFZ-WANA2482237762PH.txt b/UFZ/MSBNK-UFZ-WANA2482237762PH.txt new file mode 100644 index 00000000000..297f34bee60 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2482237762PH.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-UFZ-WANA2482237762PH +RECORD_TITLE: 4-Nitroquinoline-1-oxide; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Nitroquinoline-1-oxide +CH$NAME: 4-Nitroquinoline N-oxide +CH$NAME: 4-nitro-1-oxidoquinolin-1-ium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6N2O3 +CH$EXACT_MASS: 190.037842052 +CH$SMILES: [O-][N+](=O)C1=CC=[N+]([O-])C2=CC=CC=C12 +CH$IUPAC: InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H +CH$LINK: CAS 56-57-5 +CH$LINK: CHEBI 16907 +CH$LINK: KEGG C03474 +CH$LINK: PUBCHEM CID:5955 +CH$LINK: INCHIKEY YHQDZJICGQWFHK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5740 +CH$LINK: COMPTOX DTXSID5025780 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.311 min +MS$FOCUSED_ION: BASE_PEAK 360.2164 +MS$FOCUSED_ION: PRECURSOR_M/Z 191.0451 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5930788 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004j-0900000000-535f5ad5a2799f6fa4b8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0383 C6H5+ 1 77.0386 -3.09 + 78.046 C6H6+ 1 78.0464 -4.59 + 89.0384 C7H5+ 1 89.0386 -2.53 + 90.0462 C7H6+ 1 90.0464 -2.43 + 91.0414 C6H5N+ 1 91.0417 -2.3 + 91.054 C7H7+ 1 91.0542 -1.99 + 95.0489 C6H7O+ 1 95.0491 -2.49 + 101.0381 C8H5+ 1 101.0386 -4.3 + 104.0492 C7H6N+ 1 104.0495 -2.4 + 105.0331 C7H5O+ 1 105.0335 -3.41 + 105.0444 C6H5N2+ 1 105.0447 -2.64 + 105.0568 C7H7N+ 1 105.0573 -4.99 + 116.0492 C8H6N+ 1 116.0495 -2.15 + 117.0569 C8H7N+ 1 117.0573 -3.11 + 119.0487 C8H7O+ 1 119.0491 -3.33 + 128.0492 C9H6N+ 1 128.0495 -2.33 + 129.0443 C8H5N2+ 1 129.0447 -3.47 + 132.044 C8H6NO+ 1 132.0444 -3.22 + 133.0518 C8H7NO+ 1 133.0522 -3.42 + 144.0442 C9H6NO+ 1 144.0444 -1.2 + 145.0519 C9H7NO+ 1 145.0522 -2.35 + 161.0467 C9H7NO2+ 1 161.0471 -2.81 + 162.0182 C8H4NO3+ 1 162.0186 -2.46 + 177.0414 C9H7NO3+ 1 177.042 -3.5 + 191.0446 C9H7N2O3+ 1 191.0451 -2.78 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 77.0383 22448.5 22 + 78.046 1401.1 1 + 89.0384 11190.9 11 + 90.0462 18124.4 18 + 91.0414 21336.4 21 + 91.054 3183.8 3 + 95.0489 4643.8 4 + 101.0381 4271.8 4 + 104.0492 29892.3 29 + 105.0331 2946 2 + 105.0444 9656.9 9 + 105.0568 2113.9 2 + 116.0492 212487 211 + 117.0569 4258.8 4 + 119.0487 1723.6 1 + 128.0492 1002201.1 999 + 129.0443 39951.7 39 + 132.044 4754.7 4 + 133.0518 3866.5 3 + 144.0442 11010.5 10 + 145.0519 706433.4 704 + 161.0467 13170.6 13 + 162.0182 1546.9 1 + 177.0414 4800.4 4 + 191.0446 1384.2 1 +// diff --git a/UFZ/MSBNK-UFZ-WANA248225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA248225AF82PH.txt new file mode 100644 index 00000000000..d3727175bd7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA248225AF82PH.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-UFZ-WANA248225AF82PH +RECORD_TITLE: 4-Nitroquinoline-1-oxide; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Nitroquinoline-1-oxide +CH$NAME: 4-Nitroquinoline N-oxide +CH$NAME: 4-nitro-1-oxidoquinolin-1-ium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6N2O3 +CH$EXACT_MASS: 190.037842052 +CH$SMILES: [O-][N+](=O)C1=CC=[N+]([O-])C2=CC=CC=C12 +CH$IUPAC: InChI=1S/C9H6N2O3/c12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10/h1-6H +CH$LINK: CAS 56-57-5 +CH$LINK: CHEBI 16907 +CH$LINK: KEGG C03474 +CH$LINK: PUBCHEM CID:5955 +CH$LINK: INCHIKEY YHQDZJICGQWFHK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5740 +CH$LINK: COMPTOX DTXSID5025780 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-205 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.311 min +MS$FOCUSED_ION: BASE_PEAK 360.2164 +MS$FOCUSED_ION: PRECURSOR_M/Z 191.0451 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5930788 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0900000000-b41023f64b54796e5b86 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0384 C6H5+ 1 77.0386 -2.79 + 78.0462 C6H6+ 1 78.0464 -2.14 + 89.0384 C7H5+ 1 89.0386 -1.85 + 90.0463 C7H6+ 1 90.0464 -1.67 + 91.0415 C6H5N+ 1 91.0417 -1.71 + 91.054 C7H7+ 1 91.0542 -2.08 + 95.049 C6H7O+ 1 95.0491 -1.37 + 101.0384 C8H5+ 1 101.0386 -2.04 + 104.0493 C7H6N+ 1 104.0495 -1.52 + 105.0335 C7H5O+ 1 105.0335 -0.36 + 105.0446 C6H5N2+ 1 105.0447 -1.62 + 116.0493 C8H6N+ 1 116.0495 -1.68 + 117.0571 C8H7N+ 1 117.0573 -1.41 + 119.049 C8H7O+ 1 119.0491 -1.35 + 128.0492 C9H6N+ 1 128.0495 -1.85 + 129.0443 C8H5N2+ 1 129.0447 -3 + 132.0443 C8H6NO+ 1 132.0444 -0.91 + 133.052 C8H7NO+ 1 133.0522 -1.47 + 144.0443 C9H6NO+ 1 144.0444 -0.67 + 145.052 C9H7NO+ 1 145.0522 -1.72 + 161.0464 C9H7NO2+ 1 161.0471 -4.24 + 177.0416 C9H7NO3+ 1 177.042 -2.38 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 77.0384 19940.3 18 + 78.0462 1709 1 + 89.0384 23685 21 + 90.0463 12677.8 11 + 91.0415 14310.7 13 + 91.054 7905.4 7 + 95.049 3872.7 3 + 101.0384 13114.7 11 + 104.0493 18780.6 17 + 105.0335 3217.5 2 + 105.0446 11101.3 10 + 116.0493 183724 167 + 117.0571 2652.5 2 + 119.049 5926.7 5 + 128.0492 1095842.2 999 + 129.0443 117829.4 107 + 132.0443 2943.2 2 + 133.052 2060.6 1 + 144.0443 3870.3 3 + 145.052 345196.1 314 + 161.0464 3157.8 2 + 177.0416 2261.9 2 +// diff --git a/UFZ/MSBNK-UFZ-WANA248301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA248301AD6CPH.txt new file mode 100644 index 00000000000..7af2e802014 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA248301AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA248301AD6CPH +RECORD_TITLE: Acridone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acridone +CH$NAME: 10H-acridin-9-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H9NO +CH$EXACT_MASS: 195.068413908 +CH$SMILES: O=C1C2=CC=CC=C2NC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) +CH$LINK: CAS 578-95-0 +CH$LINK: CHEBI 50756 +CH$LINK: KEGG C20142 +CH$LINK: PUBCHEM CID:2015 +CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10188539 +CH$LINK: COMPTOX DTXSID8060371 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-210 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.088 min +MS$FOCUSED_ION: BASE_PEAK 358.2377 +MS$FOCUSED_ION: PRECURSOR_M/Z 196.0757 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 28591660 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-bf9f26c9844e29c5c87c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 196.0752 C13H10NO+ 1 196.0757 -2.54 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 196.0752 5706017.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA248303B085PH.txt b/UFZ/MSBNK-UFZ-WANA248303B085PH.txt new file mode 100644 index 00000000000..abd74833455 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA248303B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA248303B085PH +RECORD_TITLE: Acridone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acridone +CH$NAME: 10H-acridin-9-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H9NO +CH$EXACT_MASS: 195.068413908 +CH$SMILES: O=C1C2=CC=CC=C2NC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) +CH$LINK: CAS 578-95-0 +CH$LINK: CHEBI 50756 +CH$LINK: KEGG C20142 +CH$LINK: PUBCHEM CID:2015 +CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10188539 +CH$LINK: COMPTOX DTXSID8060371 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-210 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.088 min +MS$FOCUSED_ION: BASE_PEAK 358.2377 +MS$FOCUSED_ION: PRECURSOR_M/Z 196.0757 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 28591660 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-b04595af72ca8967c17b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 196.0753 C13H10NO+ 1 196.0757 -2.22 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 196.0753 4881939.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA248305070APH.txt b/UFZ/MSBNK-UFZ-WANA248305070APH.txt new file mode 100644 index 00000000000..e9fe12f6152 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA248305070APH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA248305070APH +RECORD_TITLE: Acridone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acridone +CH$NAME: 10H-acridin-9-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H9NO +CH$EXACT_MASS: 195.068413908 +CH$SMILES: O=C1C2=CC=CC=C2NC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) +CH$LINK: CAS 578-95-0 +CH$LINK: CHEBI 50756 +CH$LINK: KEGG C20142 +CH$LINK: PUBCHEM CID:2015 +CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10188539 +CH$LINK: COMPTOX DTXSID8060371 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-210 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.088 min +MS$FOCUSED_ION: BASE_PEAK 358.2377 +MS$FOCUSED_ION: PRECURSOR_M/Z 196.0757 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 28591660 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-bf9f26c9844e29c5c87c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 196.0752 C13H10NO+ 1 196.0757 -2.61 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 196.0752 3925427.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA248311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA248311C9CFPH.txt new file mode 100644 index 00000000000..9879bafcbfe --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA248311C9CFPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA248311C9CFPH +RECORD_TITLE: Acridone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acridone +CH$NAME: 10H-acridin-9-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H9NO +CH$EXACT_MASS: 195.068413908 +CH$SMILES: O=C1C2=CC=CC=C2NC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) +CH$LINK: CAS 578-95-0 +CH$LINK: CHEBI 50756 +CH$LINK: KEGG C20142 +CH$LINK: PUBCHEM CID:2015 +CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10188539 +CH$LINK: COMPTOX DTXSID8060371 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-210 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.087 min +MS$FOCUSED_ION: BASE_PEAK 358.2379 +MS$FOCUSED_ION: PRECURSOR_M/Z 196.0757 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33784180 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-bf9f26c9844e29c5c87c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 196.0752 C13H10NO+ 1 196.0757 -2.57 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 196.0752 10470729 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA248313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA248313D9F1PH.txt new file mode 100644 index 00000000000..6347c439f9a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA248313D9F1PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA248313D9F1PH +RECORD_TITLE: Acridone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acridone +CH$NAME: 10H-acridin-9-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H9NO +CH$EXACT_MASS: 195.068413908 +CH$SMILES: O=C1C2=CC=CC=C2NC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) +CH$LINK: CAS 578-95-0 +CH$LINK: CHEBI 50756 +CH$LINK: KEGG C20142 +CH$LINK: PUBCHEM CID:2015 +CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10188539 +CH$LINK: COMPTOX DTXSID8060371 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-210 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.087 min +MS$FOCUSED_ION: BASE_PEAK 358.2379 +MS$FOCUSED_ION: PRECURSOR_M/Z 196.0757 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33784180 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-bf9f26c9844e29c5c87c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 196.0752 C13H10NO+ 1 196.0757 -2.34 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 196.0752 7728602 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2483155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2483155BE0PH.txt new file mode 100644 index 00000000000..fd970539fa1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2483155BE0PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA2483155BE0PH +RECORD_TITLE: Acridone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acridone +CH$NAME: 10H-acridin-9-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H9NO +CH$EXACT_MASS: 195.068413908 +CH$SMILES: O=C1C2=CC=CC=C2NC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) +CH$LINK: CAS 578-95-0 +CH$LINK: CHEBI 50756 +CH$LINK: KEGG C20142 +CH$LINK: PUBCHEM CID:2015 +CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10188539 +CH$LINK: COMPTOX DTXSID8060371 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-210 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.087 min +MS$FOCUSED_ION: BASE_PEAK 358.2379 +MS$FOCUSED_ION: PRECURSOR_M/Z 196.0757 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33784180 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-491dfc93e09a2e0d53f7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 167.0727 C12H9N+ 1 167.073 -1.69 + 195.0677 C13H9NO+ 1 195.0679 -0.95 + 196.0753 C13H10NO+ 1 196.0757 -2.1 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 167.0727 22534.5 3 + 195.0677 17215.6 2 + 196.0753 6543259.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2483213166PH.txt b/UFZ/MSBNK-UFZ-WANA2483213166PH.txt new file mode 100644 index 00000000000..48a27ec3b07 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2483213166PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA2483213166PH +RECORD_TITLE: Acridone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acridone +CH$NAME: 10H-acridin-9-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H9NO +CH$EXACT_MASS: 195.068413908 +CH$SMILES: O=C1C2=CC=CC=C2NC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) +CH$LINK: CAS 578-95-0 +CH$LINK: CHEBI 50756 +CH$LINK: KEGG C20142 +CH$LINK: PUBCHEM CID:2015 +CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10188539 +CH$LINK: COMPTOX DTXSID8060371 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-210 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.134 min +MS$FOCUSED_ION: BASE_PEAK 358.2375 +MS$FOCUSED_ION: PRECURSOR_M/Z 196.0757 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12847263 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-497621ca77925d9ebfab +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 167.0725 C12H9N+ 1 167.073 -2.52 + 178.0648 C13H8N+ 1 178.0651 -1.67 + 195.0677 C13H9NO+ 1 195.0679 -1.01 + 196.0751 C13H10NO+ 1 196.0757 -3.03 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 167.0725 136366.6 34 + 178.0648 17059.4 4 + 195.0677 57512 14 + 196.0751 3904881.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2483237762PH.txt b/UFZ/MSBNK-UFZ-WANA2483237762PH.txt new file mode 100644 index 00000000000..8706d510782 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2483237762PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA2483237762PH +RECORD_TITLE: Acridone; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acridone +CH$NAME: 10H-acridin-9-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H9NO +CH$EXACT_MASS: 195.068413908 +CH$SMILES: O=C1C2=CC=CC=C2NC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) +CH$LINK: CAS 578-95-0 +CH$LINK: CHEBI 50756 +CH$LINK: KEGG C20142 +CH$LINK: PUBCHEM CID:2015 +CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10188539 +CH$LINK: COMPTOX DTXSID8060371 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-210 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.134 min +MS$FOCUSED_ION: BASE_PEAK 358.2375 +MS$FOCUSED_ION: PRECURSOR_M/Z 196.0757 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12847263 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-a8e9bbd6c6e98b3399bc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.0694 C11H9+ 1 141.0699 -3.35 + 166.0648 C12H8N+ 1 166.0651 -2.08 + 167.0726 C12H9N+ 1 167.073 -2.34 + 178.0648 C13H8N+ 1 178.0651 -1.75 + 195.0676 C13H9NO+ 1 195.0679 -1.48 + 196.0751 C13H10NO+ 1 196.0757 -2.79 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 141.0694 6038.8 2 + 166.0648 3024 1 + 167.0726 392858.5 172 + 178.0648 27950.8 12 + 195.0676 115076.2 50 + 196.0751 2271183.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA248325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA248325AF82PH.txt new file mode 100644 index 00000000000..5be2f5f9038 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA248325AF82PH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA248325AF82PH +RECORD_TITLE: Acridone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Acridone +CH$NAME: 10H-acridin-9-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H9NO +CH$EXACT_MASS: 195.068413908 +CH$SMILES: O=C1C2=CC=CC=C2NC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C13H9NO/c15-13-9-5-1-3-7-11(9)14-12-8-4-2-6-10(12)13/h1-8H,(H,14,15) +CH$LINK: CAS 578-95-0 +CH$LINK: CHEBI 50756 +CH$LINK: KEGG C20142 +CH$LINK: PUBCHEM CID:2015 +CH$LINK: INCHIKEY FZEYVTFCMJSGMP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10188539 +CH$LINK: COMPTOX DTXSID8060371 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-210 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.134 min +MS$FOCUSED_ION: BASE_PEAK 358.2375 +MS$FOCUSED_ION: PRECURSOR_M/Z 196.0757 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12847263 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-e1d11ef1ed07972a58b6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.0696 C11H9+ 1 141.0699 -2.05 + 151.054 C12H7+ 1 151.0542 -1.46 + 166.0649 C12H8N+ 1 166.0651 -1.07 + 167.0728 C12H9N+ 1 167.073 -1.15 + 169.0642 C12H9O+ 1 169.0648 -3.26 + 177.0568 C13H7N+ 1 177.0573 -2.62 + 178.0649 C13H8N+ 1 178.0651 -1.24 + 179.073 C13H9N+ 1 179.073 0.3 + 195.0678 C13H9NO+ 1 195.0679 -0.55 + 196.0754 C13H10NO+ 1 196.0757 -1.63 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 141.0696 10778.2 8 + 151.054 7113.3 5 + 166.0649 8237.4 6 + 167.0728 675455.8 531 + 169.0642 2382.7 1 + 177.0568 3438.6 2 + 178.0649 31645.2 24 + 179.073 3534.7 2 + 195.0678 152698.6 120 + 196.0754 1269833.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA250201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA250201AD6CPH.txt new file mode 100644 index 00000000000..bfe6fcc2253 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA250201AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA250201AD6CPH +RECORD_TITLE: 2-Amino-3-methyl-imidazo[4,5-f]quinoline (IQ); LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Amino-3-methyl-imidazo[4,5-f]quinoline (IQ) +CH$NAME: 2-Amino-3-methylimidazo(4,5-f)quinoline +CH$NAME: 3-methylimidazo[4,5-f]quinolin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H10N4 +CH$EXACT_MASS: 198.09054632 +CH$SMILES: CN1C(N)=NC2=C1C=CC1=NC=CC=C21 +CH$IUPAC: InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14) +CH$LINK: CAS 76180-96-6 +CH$LINK: CHEBI 42725 +CH$LINK: PUBCHEM CID:53462 +CH$LINK: INCHIKEY ARZWATDYIYAUTA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 48285 +CH$LINK: COMPTOX DTXSID4020745 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-210 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.773 min +MS$FOCUSED_ION: BASE_PEAK 108.0809 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.0978 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1934385.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-e90c0db39ef8f701950f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 199.0981 C11H11N4+ 1 199.0978 1.59 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 199.0981 757262.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA250203B085PH.txt b/UFZ/MSBNK-UFZ-WANA250203B085PH.txt new file mode 100644 index 00000000000..f2340f17c66 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA250203B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA250203B085PH +RECORD_TITLE: 2-Amino-3-methyl-imidazo[4,5-f]quinoline (IQ); LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Amino-3-methyl-imidazo[4,5-f]quinoline (IQ) +CH$NAME: 2-Amino-3-methylimidazo(4,5-f)quinoline +CH$NAME: 3-methylimidazo[4,5-f]quinolin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H10N4 +CH$EXACT_MASS: 198.09054632 +CH$SMILES: CN1C(N)=NC2=C1C=CC1=NC=CC=C21 +CH$IUPAC: InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14) +CH$LINK: CAS 76180-96-6 +CH$LINK: CHEBI 42725 +CH$LINK: PUBCHEM CID:53462 +CH$LINK: INCHIKEY ARZWATDYIYAUTA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 48285 +CH$LINK: COMPTOX DTXSID4020745 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-210 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.773 min +MS$FOCUSED_ION: BASE_PEAK 108.0809 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.0978 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1934385.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-a1c1caaec818f9271f36 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 199.098 C11H11N4+ 1 199.0978 0.97 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 199.098 514751.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA250205070APH.txt b/UFZ/MSBNK-UFZ-WANA250205070APH.txt new file mode 100644 index 00000000000..f3d6049f5f2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA250205070APH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA250205070APH +RECORD_TITLE: 2-Amino-3-methyl-imidazo[4,5-f]quinoline (IQ); LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Amino-3-methyl-imidazo[4,5-f]quinoline (IQ) +CH$NAME: 2-Amino-3-methylimidazo(4,5-f)quinoline +CH$NAME: 3-methylimidazo[4,5-f]quinolin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H10N4 +CH$EXACT_MASS: 198.09054632 +CH$SMILES: CN1C(N)=NC2=C1C=CC1=NC=CC=C21 +CH$IUPAC: InChI=1S/C11H10N4/c1-15-9-5-4-8-7(3-2-6-13-8)10(9)14-11(15)12/h2-6H,1H3,(H2,12,14) +CH$LINK: CAS 76180-96-6 +CH$LINK: CHEBI 42725 +CH$LINK: PUBCHEM CID:53462 +CH$LINK: INCHIKEY ARZWATDYIYAUTA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 48285 +CH$LINK: COMPTOX DTXSID4020745 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-210 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.773 min +MS$FOCUSED_ION: BASE_PEAK 108.0809 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.0978 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1934385.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-e90c0db39ef8f701950f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 199.0981 C11H11N4+ 1 199.0978 1.51 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 199.0981 381611.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2621237762PM.txt b/UFZ/MSBNK-UFZ-WANA2621237762PM.txt new file mode 100644 index 00000000000..dfddec584b7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2621237762PM.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-UFZ-WANA2621237762PM +RECORD_TITLE: 2-Aminopyridine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Aminopyridine +CH$NAME: pyridin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H6N2 +CH$EXACT_MASS: 94.053098192 +CH$SMILES: NC1=NC=CC=C1 +CH$IUPAC: InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) +CH$LINK: CAS 504-29-0 +CH$LINK: PUBCHEM CID:10439 +CH$LINK: INCHIKEY ICSNLGPSRYBMBD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10008 +CH$LINK: COMPTOX DTXSID0024505 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-105 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.547 min +MS$FOCUSED_ION: BASE_PEAK 94.0653 +MS$FOCUSED_ION: PRECURSOR_M/Z 94.0525 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30508982 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-9000000000-d3b7d4ddc5ae5946ddf2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0386 C5H5+ 1 65.0386 0.16 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 65.0386 2955.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA262125AF82PM.txt b/UFZ/MSBNK-UFZ-WANA262125AF82PM.txt new file mode 100644 index 00000000000..e502063658c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA262125AF82PM.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-UFZ-WANA262125AF82PM +RECORD_TITLE: 2-Aminopyridine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Aminopyridine +CH$NAME: pyridin-2-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H6N2 +CH$EXACT_MASS: 94.053098192 +CH$SMILES: NC1=NC=CC=C1 +CH$IUPAC: InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) +CH$LINK: CAS 504-29-0 +CH$LINK: PUBCHEM CID:10439 +CH$LINK: INCHIKEY ICSNLGPSRYBMBD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10008 +CH$LINK: COMPTOX DTXSID0024505 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-105 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.547 min +MS$FOCUSED_ION: BASE_PEAK 94.0653 +MS$FOCUSED_ION: PRECURSOR_M/Z 94.0525 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30508982 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-9000000000-1a1fd1ac7af5d1133551 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0383 C5H5+ 1 65.0386 -4.42 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 65.0383 3718.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA262501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA262501AD6CPH.txt new file mode 100644 index 00000000000..c182ceb1b0e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA262501AD6CPH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA262501AD6CPH +RECORD_TITLE: 2-Nitroaniline; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H6N2O2 +CH$EXACT_MASS: 138.042927432 +CH$SMILES: NC1=C(C=CC=C1)[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2 +CH$LINK: CAS 88-74-4 +CH$LINK: PUBCHEM CID:6946 +CH$LINK: INCHIKEY DPJCXCZTLWNFOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13853943 +CH$LINK: COMPTOX DTXSID1025726 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.678 min +MS$FOCUSED_ION: BASE_PEAK 225.1137 +MS$FOCUSED_ION: PRECURSOR_M/Z 139.0502 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 227914.92 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-0a35817a8b2040e47860 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0416 C6H5N+ 1 91.0417 -0.24 + 121.0398 C6H5N2O+ 1 121.0396 1.22 + 139.0504 C6H7N2O2+ 1 139.0502 1.24 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 91.0416 1151.2 8 + 121.0398 19010.4 141 + 139.0504 134035.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA262503B085PH.txt b/UFZ/MSBNK-UFZ-WANA262503B085PH.txt new file mode 100644 index 00000000000..58ab1218d2e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA262503B085PH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA262503B085PH +RECORD_TITLE: 2-Nitroaniline; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H6N2O2 +CH$EXACT_MASS: 138.042927432 +CH$SMILES: NC1=C(C=CC=C1)[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2 +CH$LINK: CAS 88-74-4 +CH$LINK: PUBCHEM CID:6946 +CH$LINK: INCHIKEY DPJCXCZTLWNFOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13853943 +CH$LINK: COMPTOX DTXSID1025726 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.678 min +MS$FOCUSED_ION: BASE_PEAK 225.1137 +MS$FOCUSED_ION: PRECURSOR_M/Z 139.0502 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 227914.92 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-28320846a68a599b434e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0418 C6H5N+ 1 91.0417 1.43 + 121.0398 C6H5N2O+ 1 121.0396 1.53 + 122.0479 C6H6N2O+ 1 122.0475 3.59 + 139.0504 C6H7N2O2+ 1 139.0502 1.35 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 91.0418 2289.4 16 + 121.0398 46173.4 341 + 122.0479 1748.7 12 + 139.0504 135012.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA262505070APH.txt b/UFZ/MSBNK-UFZ-WANA262505070APH.txt new file mode 100644 index 00000000000..fdd9d636265 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA262505070APH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA262505070APH +RECORD_TITLE: 2-Nitroaniline; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H6N2O2 +CH$EXACT_MASS: 138.042927432 +CH$SMILES: NC1=C(C=CC=C1)[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2 +CH$LINK: CAS 88-74-4 +CH$LINK: PUBCHEM CID:6946 +CH$LINK: INCHIKEY DPJCXCZTLWNFOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13853943 +CH$LINK: COMPTOX DTXSID1025726 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.678 min +MS$FOCUSED_ION: BASE_PEAK 225.1137 +MS$FOCUSED_ION: PRECURSOR_M/Z 139.0502 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 227914.92 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0079-0900000000-529c2d647ef397474609 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0417 C6H5N+ 1 91.0417 0.93 + 121.0398 C6H5N2O+ 1 121.0396 1.72 + 122.0478 C6H6N2O+ 1 122.0475 2.4 + 139.0504 C6H7N2O2+ 1 139.0502 1.57 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 91.0417 11647.7 130 + 121.0398 79453.9 891 + 122.0478 5876.6 65 + 139.0504 89037.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA262511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA262511C9CFPH.txt new file mode 100644 index 00000000000..067b8fd1322 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA262511C9CFPH.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-UFZ-WANA262511C9CFPH +RECORD_TITLE: 2-Nitroaniline; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H6N2O2 +CH$EXACT_MASS: 138.042927432 +CH$SMILES: NC1=C(C=CC=C1)[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2 +CH$LINK: CAS 88-74-4 +CH$LINK: PUBCHEM CID:6946 +CH$LINK: INCHIKEY DPJCXCZTLWNFOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13853943 +CH$LINK: COMPTOX DTXSID1025726 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.665 min +MS$FOCUSED_ION: BASE_PEAK 225.1137 +MS$FOCUSED_ION: PRECURSOR_M/Z 139.0502 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 183978.14 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-2900000000-6f6367525e30fbd733d2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.0342 C5H4N+ 1 78.0338 4.68 + 80.0133 C4H2NO+ 1 80.0131 3.09 + 91.0418 C6H5N+ 1 91.0417 2.16 + 103.0293 C6H3N2+ 1 103.0291 2.45 + 121.0399 C6H5N2O+ 1 121.0396 1.87 + 122.0477 C6H6N2O+ 1 122.0475 1.66 + 139.0505 C6H7N2O2+ 1 139.0502 1.81 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 78.0342 1401 22 + 80.0133 2747.9 43 + 91.0418 24460 384 + 103.0293 2427.9 38 + 121.0399 63594.5 999 + 122.0477 11378.9 178 + 139.0505 33831.4 531 +// diff --git a/UFZ/MSBNK-UFZ-WANA262513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA262513D9F1PH.txt new file mode 100644 index 00000000000..8d2955af9e8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA262513D9F1PH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA262513D9F1PH +RECORD_TITLE: 2-Nitroaniline; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H6N2O2 +CH$EXACT_MASS: 138.042927432 +CH$SMILES: NC1=C(C=CC=C1)[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2 +CH$LINK: CAS 88-74-4 +CH$LINK: PUBCHEM CID:6946 +CH$LINK: INCHIKEY DPJCXCZTLWNFOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13853943 +CH$LINK: COMPTOX DTXSID1025726 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.665 min +MS$FOCUSED_ION: BASE_PEAK 225.1137 +MS$FOCUSED_ION: PRECURSOR_M/Z 139.0502 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 183978.14 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dl-5900000000-f8c04e25311026c1dbf1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.0339 C5H4N+ 1 78.0338 1.45 + 80.0131 C4H2NO+ 1 80.0131 0.61 + 91.0418 C6H5N+ 1 91.0417 1.57 + 92.0498 C6H6N+ 1 92.0495 3.78 + 103.0292 C6H3N2+ 1 103.0291 1.41 + 121.0398 C6H5N2O+ 1 121.0396 1.56 + 122.0476 C6H6N2O+ 1 122.0475 0.98 + 139.0504 C6H7N2O2+ 1 139.0502 1.59 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 78.0339 3332.4 65 + 80.0131 6323 124 + 91.0418 42833 841 + 92.0498 1833.2 36 + 103.0292 6137.1 120 + 121.0398 50859.1 999 + 122.0476 20722.7 407 + 139.0504 12903 253 +// diff --git a/UFZ/MSBNK-UFZ-WANA2625155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2625155BE0PH.txt new file mode 100644 index 00000000000..6202790aa15 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2625155BE0PH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA2625155BE0PH +RECORD_TITLE: 2-Nitroaniline; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H6N2O2 +CH$EXACT_MASS: 138.042927432 +CH$SMILES: NC1=C(C=CC=C1)[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2 +CH$LINK: CAS 88-74-4 +CH$LINK: PUBCHEM CID:6946 +CH$LINK: INCHIKEY DPJCXCZTLWNFOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13853943 +CH$LINK: COMPTOX DTXSID1025726 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.665 min +MS$FOCUSED_ION: BASE_PEAK 225.1137 +MS$FOCUSED_ION: PRECURSOR_M/Z 139.0502 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 183978.14 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-006x-9800000000-a020bd12dc17059c2787 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.0339 C5H4N+ 1 78.0338 1.16 + 80.0131 C4H2NO+ 1 80.0131 0.42 + 91.0418 C6H5N+ 1 91.0417 1.82 + 92.0497 C6H6N+ 1 92.0495 2.46 + 103.0292 C6H3N2+ 1 103.0291 1.63 + 121.0398 C6H5N2O+ 1 121.0396 1.68 + 122.0476 C6H6N2O+ 1 122.0475 1.48 + 139.0502 C6H7N2O2+ 1 139.0502 0.17 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 78.0339 3889.8 76 + 80.0131 8428.5 165 + 91.0418 50807 999 + 92.0497 6280.4 123 + 103.0292 6515.7 128 + 121.0398 29157.5 573 + 122.0476 22471.8 441 + 139.0502 3635.4 71 +// diff --git a/UFZ/MSBNK-UFZ-WANA2625213166PH.txt b/UFZ/MSBNK-UFZ-WANA2625213166PH.txt new file mode 100644 index 00000000000..bd3b171e514 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2625213166PH.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-UFZ-WANA2625213166PH +RECORD_TITLE: 2-Nitroaniline; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H6N2O2 +CH$EXACT_MASS: 138.042927432 +CH$SMILES: NC1=C(C=CC=C1)[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2 +CH$LINK: CAS 88-74-4 +CH$LINK: PUBCHEM CID:6946 +CH$LINK: INCHIKEY DPJCXCZTLWNFOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13853943 +CH$LINK: COMPTOX DTXSID1025726 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.799 min +MS$FOCUSED_ION: BASE_PEAK 184.0872 +MS$FOCUSED_ION: PRECURSOR_M/Z 139.0502 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 187349.42 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-006x-9500000000-c7ffdd97027763f2bad6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0228 C4H3+ 1 51.0229 -3.02 + 66.0338 C4H4N+ 1 66.0338 -0.1 + 76.0181 C5H2N+ 1 76.0182 -1.61 + 78.0339 C5H4N+ 1 78.0338 0.83 + 80.0132 C4H2NO+ 1 80.0131 1.24 + 91.0418 C6H5N+ 1 91.0417 1.89 + 92.0496 C6H6N+ 1 92.0495 1.53 + 103.0293 C6H3N2+ 1 103.0291 1.9 + 104.0371 C6H4N2+ 1 104.0369 2.1 + 121.0398 C6H5N2O+ 1 121.0396 1.56 + 122.0477 C6H6N2O+ 1 122.0475 1.98 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 51.0228 2087.4 46 + 66.0338 1616.4 36 + 76.0181 2237.9 50 + 78.0339 4144.1 93 + 80.0132 8752.1 196 + 91.0418 44503.6 999 + 92.0496 14442.7 324 + 103.0293 6068.9 136 + 104.0371 1505.6 33 + 121.0398 13237.2 297 + 122.0477 22825.4 512 +// diff --git a/UFZ/MSBNK-UFZ-WANA2625237762PH.txt b/UFZ/MSBNK-UFZ-WANA2625237762PH.txt new file mode 100644 index 00000000000..94018cd7819 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2625237762PH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA2625237762PH +RECORD_TITLE: 2-Nitroaniline; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H6N2O2 +CH$EXACT_MASS: 138.042927432 +CH$SMILES: NC1=C(C=CC=C1)[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2 +CH$LINK: CAS 88-74-4 +CH$LINK: PUBCHEM CID:6946 +CH$LINK: INCHIKEY DPJCXCZTLWNFOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13853943 +CH$LINK: COMPTOX DTXSID1025726 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.799 min +MS$FOCUSED_ION: BASE_PEAK 184.0872 +MS$FOCUSED_ION: PRECURSOR_M/Z 139.0502 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 187349.42 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9200000000-6695aff51c08d4bebda7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0228 C4H3+ 1 51.0229 -2.95 + 65.0384 C5H5+ 1 65.0386 -2.79 + 66.0338 C4H4N+ 1 66.0338 -1.03 + 76.0181 C5H2N+ 1 76.0182 -0.61 + 78.0339 C5H4N+ 1 78.0338 0.63 + 80.0132 C4H2NO+ 1 80.0131 1.24 + 91.0418 C6H5N+ 1 91.0417 1.39 + 92.0496 C6H6N+ 1 92.0495 1.45 + 103.0291 C6H3N2+ 1 103.0291 0.5 + 104.0373 C6H4N2+ 1 104.0369 3.79 + 121.0399 C6H5N2O+ 1 121.0396 2.25 + 122.0476 C6H6N2O+ 1 122.0475 1.23 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 51.0228 3119.9 83 + 65.0384 2435.6 65 + 66.0338 1623.6 43 + 76.0181 2745.1 73 + 78.0339 4386.9 117 + 80.0132 7456.1 200 + 91.0418 37189.1 999 + 92.0496 24492 657 + 103.0291 5344.7 143 + 104.0373 1919.9 51 + 121.0399 6136 164 + 122.0476 13913.4 373 +// diff --git a/UFZ/MSBNK-UFZ-WANA262525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA262525AF82PH.txt new file mode 100644 index 00000000000..53dbf2195e8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA262525AF82PH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA262525AF82PH +RECORD_TITLE: 2-Nitroaniline; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Nitroaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H6N2O2 +CH$EXACT_MASS: 138.042927432 +CH$SMILES: NC1=C(C=CC=C1)[N+]([O-])=O +CH$IUPAC: InChI=1S/C6H6N2O2/c7-5-3-1-2-4-6(5)8(9)10/h1-4H,7H2 +CH$LINK: CAS 88-74-4 +CH$LINK: PUBCHEM CID:6946 +CH$LINK: INCHIKEY DPJCXCZTLWNFOH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13853943 +CH$LINK: COMPTOX DTXSID1025726 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.799 min +MS$FOCUSED_ION: BASE_PEAK 184.0872 +MS$FOCUSED_ION: PRECURSOR_M/Z 139.0502 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 187349.42 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9100000000-f130604ec60616ae5f61 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0228 C4H3+ 1 51.0229 -2.65 + 65.0385 C5H5+ 1 65.0386 -0.68 + 66.0338 C4H4N+ 1 66.0338 -0.91 + 76.0181 C5H2N+ 1 76.0182 -1.01 + 78.0339 C5H4N+ 1 78.0338 0.34 + 80.0132 C4H2NO+ 1 80.0131 0.95 + 91.0418 C6H5N+ 1 91.0417 1.81 + 92.0496 C6H6N+ 1 92.0495 1.78 + 103.0293 C6H3N2+ 1 103.0291 2.5 + 104.0369 C6H4N2+ 1 104.0369 0.05 + 121.04 C6H5N2O+ 1 121.0396 2.88 + 122.0477 C6H6N2O+ 1 122.0475 1.79 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 51.0228 2851.5 93 + 65.0385 3619.2 118 + 66.0338 1314.3 42 + 76.0181 2666.4 87 + 78.0339 3458.5 112 + 80.0132 6209.8 202 + 91.0418 28110.5 918 + 92.0496 30582.6 999 + 103.0293 2814.3 91 + 104.0369 1626.7 53 + 121.04 1974.8 64 + 122.0477 7255 236 +// diff --git a/UFZ/MSBNK-UFZ-WANA263101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA263101AD6CPH.txt new file mode 100644 index 00000000000..0d67fe86615 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA263101AD6CPH.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-UFZ-WANA263101AD6CPH +RECORD_TITLE: 2-Aminobiphenyl; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Aminobiphenyl +CH$NAME: 2-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11N +CH$EXACT_MASS: 169.089149352 +CH$SMILES: NC1=C(C=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +CH$LINK: CAS 90-41-5 +CH$LINK: PUBCHEM CID:7015 +CH$LINK: INCHIKEY TWBPWBPGNQWFSJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6748 +CH$LINK: COMPTOX DTXSID3030189 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.213 min +MS$FOCUSED_ION: BASE_PEAK 170.0965 +MS$FOCUSED_ION: PRECURSOR_M/Z 170.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 44284872 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-1bccbaca065d25ae494f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 170.0961 C12H12N+ 1 170.0964 -2.1 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 170.0961 16846434 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA263103B085PH.txt b/UFZ/MSBNK-UFZ-WANA263103B085PH.txt new file mode 100644 index 00000000000..1d45489c379 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA263103B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA263103B085PH +RECORD_TITLE: 2-Aminobiphenyl; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Aminobiphenyl +CH$NAME: 2-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11N +CH$EXACT_MASS: 169.089149352 +CH$SMILES: NC1=C(C=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +CH$LINK: CAS 90-41-5 +CH$LINK: PUBCHEM CID:7015 +CH$LINK: INCHIKEY TWBPWBPGNQWFSJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6748 +CH$LINK: COMPTOX DTXSID3030189 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.213 min +MS$FOCUSED_ION: BASE_PEAK 170.0965 +MS$FOCUSED_ION: PRECURSOR_M/Z 170.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 44284872 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-5f7b9d90fb76eb02e033 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 169.0892 C12H11N+ 1 169.0886 3.65 + 170.0961 C12H12N+ 1 170.0964 -2.1 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 169.0892 25421.3 1 + 170.0961 23571596 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA263105070APH.txt b/UFZ/MSBNK-UFZ-WANA263105070APH.txt new file mode 100644 index 00000000000..384f8e8d619 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA263105070APH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA263105070APH +RECORD_TITLE: 2-Aminobiphenyl; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Aminobiphenyl +CH$NAME: 2-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11N +CH$EXACT_MASS: 169.089149352 +CH$SMILES: NC1=C(C=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +CH$LINK: CAS 90-41-5 +CH$LINK: PUBCHEM CID:7015 +CH$LINK: INCHIKEY TWBPWBPGNQWFSJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6748 +CH$LINK: COMPTOX DTXSID3030189 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.213 min +MS$FOCUSED_ION: BASE_PEAK 170.0965 +MS$FOCUSED_ION: PRECURSOR_M/Z 170.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 44284872 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-40ff12b7ac2fb3b765d1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 153.0694 C12H9+ 1 153.0699 -3.41 + 170.096 C12H12N+ 1 170.0964 -2.28 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 153.0694 29276.2 1 + 170.096 22260510 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA263111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA263111C9CFPH.txt new file mode 100644 index 00000000000..3d7af64e45c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA263111C9CFPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA263111C9CFPH +RECORD_TITLE: 2-Aminobiphenyl; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Aminobiphenyl +CH$NAME: 2-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11N +CH$EXACT_MASS: 169.089149352 +CH$SMILES: NC1=C(C=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +CH$LINK: CAS 90-41-5 +CH$LINK: PUBCHEM CID:7015 +CH$LINK: INCHIKEY TWBPWBPGNQWFSJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6748 +CH$LINK: COMPTOX DTXSID3030189 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.137 min +MS$FOCUSED_ION: BASE_PEAK 170.0965 +MS$FOCUSED_ION: PRECURSOR_M/Z 170.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 38207316 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-c9a99a186b7b41b34d76 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 143.0852 C11H11+ 1 143.0855 -2.48 + 153.0695 C12H9+ 1 153.0699 -2.57 + 169.088 C12H11N+ 1 169.0886 -3.28 + 170.0959 C12H12N+ 1 170.0964 -2.81 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 143.0852 101625.9 3 + 153.0695 243548 9 + 169.088 71122 2 + 170.0959 26170062 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA263113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA263113D9F1PH.txt new file mode 100644 index 00000000000..012599a6f95 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA263113D9F1PH.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-UFZ-WANA263113D9F1PH +RECORD_TITLE: 2-Aminobiphenyl; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Aminobiphenyl +CH$NAME: 2-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11N +CH$EXACT_MASS: 169.089149352 +CH$SMILES: NC1=C(C=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +CH$LINK: CAS 90-41-5 +CH$LINK: PUBCHEM CID:7015 +CH$LINK: INCHIKEY TWBPWBPGNQWFSJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6748 +CH$LINK: COMPTOX DTXSID3030189 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.137 min +MS$FOCUSED_ION: BASE_PEAK 170.0965 +MS$FOCUSED_ION: PRECURSOR_M/Z 170.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 38207316 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-22883479962637d3326a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0493 C6H6N+ 1 92.0495 -2.02 + 93.0572 C6H7N+ 1 93.0573 -1.59 + 128.0618 C10H8+ 1 128.0621 -2.01 + 129.0695 C10H9+ 1 129.0699 -3.06 + 143.0852 C11H11+ 1 143.0855 -2.27 + 152.0617 C12H8+ 1 152.0621 -2.07 + 153.0695 C12H9+ 1 153.0699 -2.17 + 154.077 C12H10+ 1 154.0777 -4.84 + 155.0727 C11H9N+ 1 155.073 -1.55 + 168.0806 C12H10N+ 1 168.0808 -1.31 + 169.0883 C12H11N+ 1 169.0886 -1.84 + 170.096 C12H12N+ 1 170.0964 -2.36 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 92.0493 162247.1 6 + 93.0572 84691.7 3 + 128.0618 89554.9 3 + 129.0695 47498.4 1 + 143.0852 467883.3 18 + 152.0617 95973.5 3 + 153.0695 1701756.2 66 + 154.077 39442.9 1 + 155.0727 110237.2 4 + 168.0806 52418.2 2 + 169.0883 265377.9 10 + 170.096 25678474 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2631155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2631155BE0PH.txt new file mode 100644 index 00000000000..8fb556dea6d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2631155BE0PH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA2631155BE0PH +RECORD_TITLE: 2-Aminobiphenyl; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Aminobiphenyl +CH$NAME: 2-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11N +CH$EXACT_MASS: 169.089149352 +CH$SMILES: NC1=C(C=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +CH$LINK: CAS 90-41-5 +CH$LINK: PUBCHEM CID:7015 +CH$LINK: INCHIKEY TWBPWBPGNQWFSJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6748 +CH$LINK: COMPTOX DTXSID3030189 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.137 min +MS$FOCUSED_ION: BASE_PEAK 170.0965 +MS$FOCUSED_ION: PRECURSOR_M/Z 170.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 38207316 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-0af3aa0841211bb0f3b0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0492 C6H6N+ 1 92.0495 -2.52 + 93.0571 C6H7N+ 1 93.0573 -2.25 + 104.049 C7H6N+ 1 104.0495 -4.58 + 115.0539 C9H7+ 1 115.0542 -2.41 + 128.0617 C10H8+ 1 128.0621 -2.49 + 129.0695 C10H9+ 1 129.0699 -3.29 + 141.0698 C11H9+ 1 141.0699 -0.89 + 143.0852 C11H11+ 1 143.0855 -2.27 + 152.0617 C12H8+ 1 152.0621 -2.17 + 153.0696 C12H9+ 1 153.0699 -2.07 + 154.0648 C11H8N+ 1 154.0651 -2.14 + 154.0775 C12H10+ 1 154.0777 -1.37 + 155.0726 C11H9N+ 1 155.073 -2.43 + 168.0806 C12H10N+ 1 168.0808 -0.95 + 169.0884 C12H11N+ 1 169.0886 -1.48 + 170.096 C12H12N+ 1 170.0964 -2.27 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 92.0492 507396.2 23 + 93.0571 317958.4 14 + 104.049 23385.6 1 + 115.0539 53589.1 2 + 128.0617 361700.6 16 + 129.0695 160430 7 + 141.0698 43094.1 2 + 143.0852 990486.7 46 + 152.0617 786415.4 36 + 153.0696 5035384.5 234 + 154.0648 74846.9 3 + 154.0775 63400.5 2 + 155.0726 361462.1 16 + 168.0806 123147.3 5 + 169.0884 907439.6 42 + 170.096 21481468 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2631213166PH.txt b/UFZ/MSBNK-UFZ-WANA2631213166PH.txt new file mode 100644 index 00000000000..0e248eba9b4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2631213166PH.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-UFZ-WANA2631213166PH +RECORD_TITLE: 2-Aminobiphenyl; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Aminobiphenyl +CH$NAME: 2-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11N +CH$EXACT_MASS: 169.089149352 +CH$SMILES: NC1=C(C=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +CH$LINK: CAS 90-41-5 +CH$LINK: PUBCHEM CID:7015 +CH$LINK: INCHIKEY TWBPWBPGNQWFSJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6748 +CH$LINK: COMPTOX DTXSID3030189 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.183 min +MS$FOCUSED_ION: BASE_PEAK 170.0966 +MS$FOCUSED_ION: PRECURSOR_M/Z 170.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 39864412 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0fk9-0900000000-92e5a417f3026bb64a33 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0383 C5H5+ 1 65.0386 -4.79 + 77.0383 C6H5+ 1 77.0386 -3.88 + 91.054 C7H7+ 1 91.0542 -2.5 + 92.0493 C6H6N+ 1 92.0495 -2.2 + 93.0571 C6H7N+ 1 93.0573 -2.51 + 103.054 C8H7+ 1 103.0542 -2 + 104.0493 C7H6N+ 1 104.0495 -2.03 + 115.054 C9H7+ 1 115.0542 -1.66 + 117.0695 C9H9+ 1 117.0699 -3.39 + 128.0618 C10H8+ 1 128.0621 -2.23 + 129.0696 C10H9+ 1 129.0699 -2.21 + 130.0649 C9H8N+ 1 130.0651 -1.82 + 141.0696 C11H9+ 1 141.0699 -1.94 + 142.0648 C10H8N+ 1 142.0651 -2.02 + 142.0772 C11H10+ 1 142.0777 -3.65 + 143.0852 C11H11+ 1 143.0855 -2.14 + 151.054 C12H7+ 1 151.0542 -1.26 + 152.0618 C12H8+ 1 152.0621 -1.56 + 153.0696 C12H9+ 1 153.0699 -2.05 + 154.0648 C11H8N+ 1 154.0651 -2.23 + 154.0772 C12H10+ 1 154.0777 -3.44 + 155.0725 C11H9N+ 1 155.073 -2.91 + 168.0806 C12H10N+ 1 168.0808 -1.32 + 169.0884 C12H11N+ 1 169.0886 -1.4 + 170.0961 C12H12N+ 1 170.0964 -2.2 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 65.0383 104788.2 9 + 77.0383 13846.5 1 + 91.054 32852.2 2 + 92.0493 817735.8 72 + 93.0571 723996.1 63 + 103.054 62832 5 + 104.0493 55110 4 + 115.054 93251.9 8 + 117.0695 15294.8 1 + 128.0618 742251.9 65 + 129.0696 181246 16 + 130.0649 40678.9 3 + 141.0696 72078.2 6 + 142.0648 26176.9 2 + 142.0772 19044.4 1 + 143.0852 1015793.2 89 + 151.054 101584.9 8 + 152.0618 2359117.2 208 + 153.0696 6468270.5 571 + 154.0648 103360.6 9 + 154.0772 136072.9 12 + 155.0725 433154.4 38 + 168.0806 189899.2 16 + 169.0884 1368486 120 + 170.0961 11315412 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2631237762PH.txt b/UFZ/MSBNK-UFZ-WANA2631237762PH.txt new file mode 100644 index 00000000000..b61efca7d8f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2631237762PH.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-UFZ-WANA2631237762PH +RECORD_TITLE: 2-Aminobiphenyl; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Aminobiphenyl +CH$NAME: 2-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11N +CH$EXACT_MASS: 169.089149352 +CH$SMILES: NC1=C(C=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +CH$LINK: CAS 90-41-5 +CH$LINK: PUBCHEM CID:7015 +CH$LINK: INCHIKEY TWBPWBPGNQWFSJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6748 +CH$LINK: COMPTOX DTXSID3030189 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.183 min +MS$FOCUSED_ION: BASE_PEAK 170.0966 +MS$FOCUSED_ION: PRECURSOR_M/Z 170.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 39864412 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0uk9-0900000000-4ea043e0bd426344fb41 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0383 C5H5+ 1 65.0386 -4.9 + 77.0383 C6H5+ 1 77.0386 -3.38 + 91.054 C7H7+ 1 91.0542 -2.5 + 92.0493 C6H6N+ 1 92.0495 -1.7 + 93.0571 C6H7N+ 1 93.0573 -2.02 + 103.054 C8H7+ 1 103.0542 -1.78 + 104.0492 C7H6N+ 1 104.0495 -2.91 + 115.0539 C9H7+ 1 115.0542 -2.66 + 117.0696 C9H9+ 1 117.0699 -2.02 + 128.0618 C10H8+ 1 128.0621 -1.64 + 129.0697 C10H9+ 1 129.0699 -1.74 + 130.065 C9H8N+ 1 130.0651 -0.77 + 141.0697 C11H9+ 1 141.0699 -1.4 + 142.0651 C10H8N+ 1 142.0651 -0.09 + 142.0771 C11H10+ 1 142.0777 -4.19 + 143.0727 C10H9N+ 1 143.073 -1.91 + 143.0853 C11H11+ 1 143.0855 -1.82 + 151.0541 C12H7+ 1 151.0542 -1.05 + 152.0618 C12H8+ 1 152.0621 -1.36 + 153.0696 C12H9+ 1 153.0699 -1.85 + 154.0648 C11H8N+ 1 154.0651 -2.43 + 154.0773 C12H10+ 1 154.0777 -2.45 + 155.0726 C11H9N+ 1 155.073 -2.52 + 167.0724 C12H9N+ 1 167.073 -3.44 + 168.0805 C12H10N+ 1 168.0808 -1.41 + 169.0883 C12H11N+ 1 169.0886 -1.49 + 170.0961 C12H12N+ 1 170.0964 -1.75 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 65.0383 330946.2 39 + 77.0383 53907.2 6 + 91.054 43590.9 5 + 92.0493 1272236.6 152 + 93.0571 1466938.1 176 + 103.054 133869.6 16 + 104.0492 94959 11 + 115.0539 176910.9 21 + 117.0696 34171 4 + 128.0618 1239808 148 + 129.0697 178655.4 21 + 130.065 52878.7 6 + 141.0697 102629.3 12 + 142.0651 47568.8 5 + 142.0771 43161.8 5 + 143.0727 105165.3 12 + 143.0853 961492.2 115 + 151.0541 314195.5 37 + 152.0618 6146368.5 738 + 153.0696 8313045.5 999 + 154.0648 255190.6 30 + 154.0773 195736.5 23 + 155.0726 521642.7 62 + 167.0724 34798.7 4 + 168.0805 358416.7 43 + 169.0883 2247715.2 270 + 170.0961 7695533 924 +// diff --git a/UFZ/MSBNK-UFZ-WANA263125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA263125AF82PH.txt new file mode 100644 index 00000000000..0f5bdc9619c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA263125AF82PH.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-UFZ-WANA263125AF82PH +RECORD_TITLE: 2-Aminobiphenyl; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Aminobiphenyl +CH$NAME: 2-phenylaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11N +CH$EXACT_MASS: 169.089149352 +CH$SMILES: NC1=C(C=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H11N/c13-12-9-5-4-8-11(12)10-6-2-1-3-7-10/h1-9H,13H2 +CH$LINK: CAS 90-41-5 +CH$LINK: PUBCHEM CID:7015 +CH$LINK: INCHIKEY TWBPWBPGNQWFSJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6748 +CH$LINK: COMPTOX DTXSID3030189 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.183 min +MS$FOCUSED_ION: BASE_PEAK 170.0966 +MS$FOCUSED_ION: PRECURSOR_M/Z 170.0964 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 39864412 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-1900000000-6b00bd241a02ff3a0553 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0384 C6H5+ 1 77.0386 -2.59 + 91.054 C7H7+ 1 91.0542 -2.5 + 92.0493 C6H6N+ 1 92.0495 -2.12 + 93.0571 C6H7N+ 1 93.0573 -2.35 + 103.054 C8H7+ 1 103.0542 -2.59 + 104.0492 C7H6N+ 1 104.0495 -2.69 + 115.0539 C9H7+ 1 115.0542 -2.52 + 117.0696 C9H9+ 1 117.0699 -2.48 + 128.0618 C10H8+ 1 128.0621 -1.87 + 129.0695 C10H9+ 1 129.0699 -2.8 + 130.0647 C9H8N+ 1 130.0651 -2.99 + 141.0696 C11H9+ 1 141.0699 -2.05 + 142.0651 C10H8N+ 1 142.0651 -0.52 + 142.0774 C11H10+ 1 142.0777 -2.04 + 143.0726 C10H9N+ 1 143.073 -2.55 + 143.0852 C11H11+ 1 143.0855 -2.35 + 151.0541 C12H7+ 1 151.0542 -0.75 + 152.0618 C12H8+ 1 152.0621 -1.66 + 153.0695 C12H9+ 1 153.0699 -2.25 + 154.0648 C11H8N+ 1 154.0651 -2.23 + 154.0772 C12H10+ 1 154.0777 -3.14 + 155.0725 C11H9N+ 1 155.073 -3.01 + 167.0727 C12H9N+ 1 167.073 -1.61 + 168.0805 C12H10N+ 1 168.0808 -1.69 + 169.0883 C12H11N+ 1 169.0886 -2.03 + 170.0961 C12H12N+ 1 170.0964 -2.02 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 77.0384 74235.9 8 + 91.054 86795.7 9 + 92.0493 1242957.2 138 + 93.0571 1871511.2 209 + 103.054 140755.1 15 + 104.0492 82769.9 9 + 115.0539 217456.1 24 + 117.0696 39926.3 4 + 128.0618 1364652.9 152 + 129.0695 151237.3 16 + 130.0647 71331.2 7 + 141.0696 128138.5 14 + 142.0651 34194 3 + 142.0774 58622.9 6 + 143.0726 157128.2 17 + 143.0852 578933.6 64 + 151.0541 553170.8 61 + 152.0618 8937991 999 + 153.0695 5908683.5 660 + 154.0648 298038.5 33 + 154.0772 230314.3 25 + 155.0725 373741.8 41 + 167.0727 62824.7 7 + 168.0805 455433.7 50 + 169.0883 2173969 242 + 170.0961 3132678.2 350 +// diff --git a/UFZ/MSBNK-UFZ-WANA263201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA263201AD6CPH.txt new file mode 100644 index 00000000000..4a516e07f96 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA263201AD6CPH.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-UFZ-WANA263201AD6CPH +RECORD_TITLE: 2-Bromoaniline; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Bromoaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H6BrN +CH$EXACT_MASS: 170.968361292 +CH$SMILES: NC1=C(Br)C=CC=C1 +CH$IUPAC: InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +CH$LINK: CAS 615-36-1 +CH$LINK: PUBCHEM CID:11992 +CH$LINK: INCHIKEY AOPBDRUWRLBSDB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21111816 +CH$LINK: COMPTOX DTXSID5060645 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.435 min +MS$FOCUSED_ION: BASE_PEAK 171.9759 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.9756 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2315070.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-eef2264ed679fb004722 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 171.9759 C6H7BrN+ 1 171.9756 1.46 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 171.9759 763513.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA263203B085PH.txt b/UFZ/MSBNK-UFZ-WANA263203B085PH.txt new file mode 100644 index 00000000000..bf6b8dc8295 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA263203B085PH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA263203B085PH +RECORD_TITLE: 2-Bromoaniline; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Bromoaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H6BrN +CH$EXACT_MASS: 170.968361292 +CH$SMILES: NC1=C(Br)C=CC=C1 +CH$IUPAC: InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +CH$LINK: CAS 615-36-1 +CH$LINK: PUBCHEM CID:11992 +CH$LINK: INCHIKEY AOPBDRUWRLBSDB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21111816 +CH$LINK: COMPTOX DTXSID5060645 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.435 min +MS$FOCUSED_ION: BASE_PEAK 171.9759 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.9756 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2315070.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-a3049c325d583703caee +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0574 C6H7N+ 1 93.0573 1.28 + 171.9759 C6H7BrN+ 1 171.9756 1.72 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 93.0574 3151 4 + 171.9759 784646.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA263205070APH.txt b/UFZ/MSBNK-UFZ-WANA263205070APH.txt new file mode 100644 index 00000000000..5445da55330 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA263205070APH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA263205070APH +RECORD_TITLE: 2-Bromoaniline; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Bromoaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H6BrN +CH$EXACT_MASS: 170.968361292 +CH$SMILES: NC1=C(Br)C=CC=C1 +CH$IUPAC: InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +CH$LINK: CAS 615-36-1 +CH$LINK: PUBCHEM CID:11992 +CH$LINK: INCHIKEY AOPBDRUWRLBSDB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21111816 +CH$LINK: COMPTOX DTXSID5060645 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.435 min +MS$FOCUSED_ION: BASE_PEAK 171.9759 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.9756 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2315070.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-7e4dc4785f9ffabf81fa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.0496 C6H6N+ 1 92.0495 1.36 + 93.0575 C6H7N+ 1 93.0573 2.02 + 171.9758 C6H7BrN+ 1 171.9756 1.19 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 92.0496 11201.6 14 + 93.0575 17396.7 23 + 171.9758 753025.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA263211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA263211C9CFPH.txt new file mode 100644 index 00000000000..9ecd9c66cfb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA263211C9CFPH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA263211C9CFPH +RECORD_TITLE: 2-Bromoaniline; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Bromoaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H6BrN +CH$EXACT_MASS: 170.968361292 +CH$SMILES: NC1=C(Br)C=CC=C1 +CH$IUPAC: InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +CH$LINK: CAS 615-36-1 +CH$LINK: PUBCHEM CID:11992 +CH$LINK: INCHIKEY AOPBDRUWRLBSDB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21111816 +CH$LINK: COMPTOX DTXSID5060645 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.230 min +MS$FOCUSED_ION: BASE_PEAK 116.9859 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.9756 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1896304.88 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-1900000000-3a6c7b76c85dd67f9d22 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.87 + 92.0496 C6H6N+ 1 92.0495 1.63 + 93.0574 C6H7N+ 1 93.0573 1.44 + 171.9758 C6H7BrN+ 1 171.9756 1.01 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 65.0385 4827.5 6 + 92.0496 77196.8 98 + 93.0574 73147 93 + 171.9758 781294.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA263213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA263213D9F1PH.txt new file mode 100644 index 00000000000..c8a5cf2c622 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA263213D9F1PH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA263213D9F1PH +RECORD_TITLE: 2-Bromoaniline; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Bromoaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H6BrN +CH$EXACT_MASS: 170.968361292 +CH$SMILES: NC1=C(Br)C=CC=C1 +CH$IUPAC: InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +CH$LINK: CAS 615-36-1 +CH$LINK: PUBCHEM CID:11992 +CH$LINK: INCHIKEY AOPBDRUWRLBSDB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21111816 +CH$LINK: COMPTOX DTXSID5060645 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.230 min +MS$FOCUSED_ION: BASE_PEAK 116.9859 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.9756 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1896304.88 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dl-5900000000-9787c3c02ae383a47948 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.81 + 92.0496 C6H6N+ 1 92.0495 1.79 + 93.0574 C6H7N+ 1 93.0573 1.44 + 171.9758 C6H7BrN+ 1 171.9756 1.19 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 65.0385 18849.2 27 + 92.0496 235475 340 + 93.0574 157687.2 227 + 171.9758 691063.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2632155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2632155BE0PH.txt new file mode 100644 index 00000000000..8893cf050b2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2632155BE0PH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA2632155BE0PH +RECORD_TITLE: 2-Bromoaniline; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Bromoaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H6BrN +CH$EXACT_MASS: 170.968361292 +CH$SMILES: NC1=C(Br)C=CC=C1 +CH$IUPAC: InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +CH$LINK: CAS 615-36-1 +CH$LINK: PUBCHEM CID:11992 +CH$LINK: INCHIKEY AOPBDRUWRLBSDB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21111816 +CH$LINK: COMPTOX DTXSID5060645 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.230 min +MS$FOCUSED_ION: BASE_PEAK 116.9859 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.9756 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1896304.88 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-006x-9700000000-14e648fa27e69644d214 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.81 + 92.0496 C6H6N+ 1 92.0495 1.88 + 93.0574 C6H7N+ 1 93.0573 1.27 + 171.9759 C6H7BrN+ 1 171.9756 1.28 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 65.0385 59616.3 115 + 92.0496 380491.5 736 + 93.0574 221074.3 428 + 171.9759 515840.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2632213166PH.txt b/UFZ/MSBNK-UFZ-WANA2632213166PH.txt new file mode 100644 index 00000000000..35d0821f3e1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2632213166PH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA2632213166PH +RECORD_TITLE: 2-Bromoaniline; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Bromoaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H6BrN +CH$EXACT_MASS: 170.968361292 +CH$SMILES: NC1=C(Br)C=CC=C1 +CH$IUPAC: InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +CH$LINK: CAS 615-36-1 +CH$LINK: PUBCHEM CID:11992 +CH$LINK: INCHIKEY AOPBDRUWRLBSDB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21111816 +CH$LINK: COMPTOX DTXSID5060645 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.217 min +MS$FOCUSED_ION: BASE_PEAK 116.986 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.9756 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1902240.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9300000000-506c8434fc69f66b15f9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.8 + 92.0497 C6H6N+ 1 92.0495 1.94 + 93.0574 C6H7N+ 1 93.0573 1.26 + 171.9759 C6H7BrN+ 1 171.9756 1.44 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 65.0385 118517.1 284 + 92.0497 415885.5 999 + 93.0574 212701.6 510 + 171.9759 299803.2 720 +// diff --git a/UFZ/MSBNK-UFZ-WANA2632237762PH.txt b/UFZ/MSBNK-UFZ-WANA2632237762PH.txt new file mode 100644 index 00000000000..332bf5f9ffb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2632237762PH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA2632237762PH +RECORD_TITLE: 2-Bromoaniline; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Bromoaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H6BrN +CH$EXACT_MASS: 170.968361292 +CH$SMILES: NC1=C(Br)C=CC=C1 +CH$IUPAC: InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +CH$LINK: CAS 615-36-1 +CH$LINK: PUBCHEM CID:11992 +CH$LINK: INCHIKEY AOPBDRUWRLBSDB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21111816 +CH$LINK: COMPTOX DTXSID5060645 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.217 min +MS$FOCUSED_ION: BASE_PEAK 116.986 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.9756 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1902240.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9100000000-1a7f7fdeb7c5d517ba5e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.15 + 66.0463 C5H6+ 1 66.0464 -1.99 + 92.0496 C6H6N+ 1 92.0495 1.53 + 93.0574 C6H7N+ 1 93.0573 0.85 + 171.9758 C6H7BrN+ 1 171.9756 1.09 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 65.0385 221687.3 454 + 66.0463 2039.2 4 + 92.0496 487598.1 999 + 93.0574 243960.1 499 + 171.9758 202440.4 414 +// diff --git a/UFZ/MSBNK-UFZ-WANA263225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA263225AF82PH.txt new file mode 100644 index 00000000000..f96b50f8566 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA263225AF82PH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA263225AF82PH +RECORD_TITLE: 2-Bromoaniline; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Bromoaniline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H6BrN +CH$EXACT_MASS: 170.968361292 +CH$SMILES: NC1=C(Br)C=CC=C1 +CH$IUPAC: InChI=1S/C6H6BrN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2 +CH$LINK: CAS 615-36-1 +CH$LINK: PUBCHEM CID:11992 +CH$LINK: INCHIKEY AOPBDRUWRLBSDB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21111816 +CH$LINK: COMPTOX DTXSID5060645 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-185 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.217 min +MS$FOCUSED_ION: BASE_PEAK 116.986 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.9756 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1902240.38 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9100000000-88a129c660d32dd91315 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -0.68 + 66.0464 C5H6+ 1 66.0464 -0.14 + 92.0497 C6H6N+ 1 92.0495 2.11 + 93.0574 C6H7N+ 1 93.0573 1.34 + 171.9759 C6H7BrN+ 1 171.9756 1.71 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 65.0385 326676.7 719 + 66.0464 7384.2 16 + 92.0497 453693.5 999 + 93.0574 247492.6 544 + 171.9759 124103.7 273 +// diff --git a/UFZ/MSBNK-UFZ-WANA264801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA264801AD6CPH.txt new file mode 100644 index 00000000000..927195ffcde --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA264801AD6CPH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA264801AD6CPH +RECORD_TITLE: 3-Aminoacetophenon; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 3-Aminoacetophenon +CH$NAME: 1-(3-aminophenyl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H9NO +CH$EXACT_MASS: 135.068413908 +CH$SMILES: CC(=O)C1=CC(N)=CC=C1 +CH$IUPAC: InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3 +CH$LINK: CAS 99-03-6 +CH$LINK: CHEBI 182866 +CH$LINK: PUBCHEM CID:7417 +CH$LINK: INCHIKEY CKQHAYFOPRIUOM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21106518 +CH$LINK: COMPTOX DTXSID0021830 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.931 min +MS$FOCUSED_ION: BASE_PEAK 227.1546 +MS$FOCUSED_ION: PRECURSOR_M/Z 136.0757 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8832772 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-b5b3032164aec6f27a19 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 94.0649 C6H8N+ 1 94.0651 -2.45 + 136.0754 C8H10NO+ 1 136.0757 -2.49 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 94.0649 6167.3 9 + 136.0754 641842.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA264803B085PH.txt b/UFZ/MSBNK-UFZ-WANA264803B085PH.txt new file mode 100644 index 00000000000..36714cfa986 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA264803B085PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA264803B085PH +RECORD_TITLE: 3-Aminoacetophenon; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 3-Aminoacetophenon +CH$NAME: 1-(3-aminophenyl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H9NO +CH$EXACT_MASS: 135.068413908 +CH$SMILES: CC(=O)C1=CC(N)=CC=C1 +CH$IUPAC: InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3 +CH$LINK: CAS 99-03-6 +CH$LINK: CHEBI 182866 +CH$LINK: PUBCHEM CID:7417 +CH$LINK: INCHIKEY CKQHAYFOPRIUOM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21106518 +CH$LINK: COMPTOX DTXSID0021830 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.931 min +MS$FOCUSED_ION: BASE_PEAK 227.1546 +MS$FOCUSED_ION: PRECURSOR_M/Z 136.0757 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8832772 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-7326d4522cb7b789becf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 94.065 C6H8N+ 1 94.0651 -1.56 + 136.0754 C8H10NO+ 1 136.0757 -1.93 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 94.065 22267.7 14 + 136.0754 1558369.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA264805070APH.txt b/UFZ/MSBNK-UFZ-WANA264805070APH.txt new file mode 100644 index 00000000000..ff94c3a494b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA264805070APH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA264805070APH +RECORD_TITLE: 3-Aminoacetophenon; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 3-Aminoacetophenon +CH$NAME: 1-(3-aminophenyl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H9NO +CH$EXACT_MASS: 135.068413908 +CH$SMILES: CC(=O)C1=CC(N)=CC=C1 +CH$IUPAC: InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3 +CH$LINK: CAS 99-03-6 +CH$LINK: CHEBI 182866 +CH$LINK: PUBCHEM CID:7417 +CH$LINK: INCHIKEY CKQHAYFOPRIUOM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21106518 +CH$LINK: COMPTOX DTXSID0021830 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.931 min +MS$FOCUSED_ION: BASE_PEAK 227.1546 +MS$FOCUSED_ION: PRECURSOR_M/Z 136.0757 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8832772 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-c5ea2acbf86a7e6c70e7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 94.0652 C6H8N+ 1 94.0651 0.63 + 136.0757 C8H10NO+ 1 136.0757 0.32 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 94.0652 53751.9 37 + 136.0757 1442298.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA264811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA264811C9CFPH.txt new file mode 100644 index 00000000000..92effa5a14e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA264811C9CFPH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA264811C9CFPH +RECORD_TITLE: 3-Aminoacetophenon; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 3-Aminoacetophenon +CH$NAME: 1-(3-aminophenyl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H9NO +CH$EXACT_MASS: 135.068413908 +CH$SMILES: CC(=O)C1=CC(N)=CC=C1 +CH$IUPAC: InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3 +CH$LINK: CAS 99-03-6 +CH$LINK: CHEBI 182866 +CH$LINK: PUBCHEM CID:7417 +CH$LINK: INCHIKEY CKQHAYFOPRIUOM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21106518 +CH$LINK: COMPTOX DTXSID0021830 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.955 min +MS$FOCUSED_ION: BASE_PEAK 108.0808 +MS$FOCUSED_ION: PRECURSOR_M/Z 136.0757 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6066010 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-5b6511409fc91b732312 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 -0.81 + 94.065 C6H8N+ 1 94.0651 -0.86 + 108.0809 C7H10N+ 1 108.0808 1.01 + 119.049 C8H7O+ 1 119.0491 -1.54 + 136.0755 C8H10NO+ 1 136.0757 -1.13 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 91.0542 13572.8 7 + 94.065 81351 47 + 108.0809 1830.1 1 + 119.049 12150.4 7 + 136.0755 1707331.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA264813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA264813D9F1PH.txt new file mode 100644 index 00000000000..c61cd34ad8c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA264813D9F1PH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA264813D9F1PH +RECORD_TITLE: 3-Aminoacetophenon; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 3-Aminoacetophenon +CH$NAME: 1-(3-aminophenyl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H9NO +CH$EXACT_MASS: 135.068413908 +CH$SMILES: CC(=O)C1=CC(N)=CC=C1 +CH$IUPAC: InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3 +CH$LINK: CAS 99-03-6 +CH$LINK: CHEBI 182866 +CH$LINK: PUBCHEM CID:7417 +CH$LINK: INCHIKEY CKQHAYFOPRIUOM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21106518 +CH$LINK: COMPTOX DTXSID0021830 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.955 min +MS$FOCUSED_ION: BASE_PEAK 108.0808 +MS$FOCUSED_ION: PRECURSOR_M/Z 136.0757 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6066010 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-1900000000-04e42707abdcd9368562 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 -0.47 + 94.0651 C6H8N+ 1 94.0651 -0.38 + 108.081 C7H10N+ 1 108.0808 2.35 + 119.0491 C8H7O+ 1 119.0491 -0.39 + 136.0756 C8H10NO+ 1 136.0757 -0.68 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 91.0542 61116.9 48 + 94.0651 130346.8 103 + 108.081 1561.6 1 + 119.0491 34983.7 27 + 136.0756 1256585.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2648155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2648155BE0PH.txt new file mode 100644 index 00000000000..efed464eaaa --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2648155BE0PH.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-UFZ-WANA2648155BE0PH +RECORD_TITLE: 3-Aminoacetophenon; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 3-Aminoacetophenon +CH$NAME: 1-(3-aminophenyl)ethanone +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C8H9NO +CH$EXACT_MASS: 135.068413908 +CH$SMILES: CC(=O)C1=CC(N)=CC=C1 +CH$IUPAC: InChI=1S/C8H9NO/c1-6(10)7-3-2-4-8(9)5-7/h2-5H,9H2,1H3 +CH$LINK: CAS 99-03-6 +CH$LINK: CHEBI 182866 +CH$LINK: PUBCHEM CID:7417 +CH$LINK: INCHIKEY CKQHAYFOPRIUOM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21106518 +CH$LINK: COMPTOX DTXSID0021830 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-150 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.955 min +MS$FOCUSED_ION: BASE_PEAK 108.0808 +MS$FOCUSED_ION: PRECURSOR_M/Z 136.0757 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6066010 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-3900000000-bbcd35c54ab9d76cc03f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0544 C7H7+ 1 91.0542 1.79 + 94.0653 C6H8N+ 1 94.0651 1.98 + 108.0809 C7H10N+ 1 108.0808 1.58 + 118.0651 C8H8N+ 1 118.0651 -0.5 + 119.0494 C8H7O+ 1 119.0491 1.79 + 136.0759 C8H10NO+ 1 136.0757 1.79 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 91.0544 149829.8 195 + 94.0653 167853.6 219 + 108.0809 3752.8 4 + 118.0651 1721.1 2 + 119.0494 55373.5 72 + 136.0759 764981.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA265711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA265711C9CFPH.txt new file mode 100644 index 00000000000..500682bed59 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA265711C9CFPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA265711C9CFPH +RECORD_TITLE: Azobenzene; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Azobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2 +CH$EXACT_MASS: 182.08439832 +CH$SMILES: C1=CC=C(C=C1)\N=N\C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13+ +CH$LINK: CAS 103-33-3 +CH$LINK: CHEBI 58996 +CH$LINK: KEGG C19334 +CH$LINK: INCHIKEY DMLAVOWQYNRWNQ-BUHFOSPRSA-N +CH$LINK: CHEMSPIDER 2185 +CH$LINK: COMPTOX DTXSID601026524 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.321 min +MS$FOCUSED_ION: BASE_PEAK 116.9859 +MS$FOCUSED_ION: PRECURSOR_M/Z 183.0917 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1076884.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-003r-4900000000-0f64c82d80b4643ac968 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 1 77.0386 0.51 + 105.0449 C6H5N2+ 1 105.0447 1.3 + 155.0853 C12H11+ 1 155.0855 -1.47 + 166.0653 C12H8N+ 1 166.0651 1.25 + 183.0919 C12H11N2+ 1 183.0917 1.24 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 77.0386 160490.1 574 + 105.0449 58220.5 208 + 155.0853 1299.3 4 + 166.0653 3999.7 14 + 183.0919 279176.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA265713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA265713D9F1PH.txt new file mode 100644 index 00000000000..ae7dd41128b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA265713D9F1PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA265713D9F1PH +RECORD_TITLE: Azobenzene; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Azobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2 +CH$EXACT_MASS: 182.08439832 +CH$SMILES: C1=CC=C(C=C1)\N=N\C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13+ +CH$LINK: CAS 103-33-3 +CH$LINK: CHEBI 58996 +CH$LINK: KEGG C19334 +CH$LINK: INCHIKEY DMLAVOWQYNRWNQ-BUHFOSPRSA-N +CH$LINK: CHEMSPIDER 2185 +CH$LINK: COMPTOX DTXSID601026524 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.321 min +MS$FOCUSED_ION: BASE_PEAK 116.9859 +MS$FOCUSED_ION: PRECURSOR_M/Z 183.0917 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1076884.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-9800000000-97d29e9e384b9034a3f2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 1 77.0386 0.61 + 105.0448 C6H5N2+ 1 105.0447 1.15 + 153.0705 C12H9+ 1 153.0699 4.01 + 154.0784 C12H10+ 1 154.0777 4.47 + 166.0654 C12H8N+ 1 166.0651 1.43 + 183.0919 C12H11N2+ 1 183.0917 1.15 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 77.0386 210088.2 999 + 105.0448 85450.7 406 + 153.0705 1108.9 5 + 154.0784 1116.9 5 + 166.0654 4546.8 21 + 183.0919 103374.3 491 +// diff --git a/UFZ/MSBNK-UFZ-WANA2657155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2657155BE0PH.txt new file mode 100644 index 00000000000..a179045bd2e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2657155BE0PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA2657155BE0PH +RECORD_TITLE: Azobenzene; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Azobenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H10N2 +CH$EXACT_MASS: 182.08439832 +CH$SMILES: C1=CC=C(C=C1)\N=N\C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13+ +CH$LINK: CAS 103-33-3 +CH$LINK: CHEBI 58996 +CH$LINK: KEGG C19334 +CH$LINK: INCHIKEY DMLAVOWQYNRWNQ-BUHFOSPRSA-N +CH$LINK: CHEMSPIDER 2185 +CH$LINK: COMPTOX DTXSID601026524 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.321 min +MS$FOCUSED_ION: BASE_PEAK 116.9859 +MS$FOCUSED_ION: PRECURSOR_M/Z 183.0917 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1076884.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-9500000000-06e4e4d26c7ad9a452b1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 1 77.0386 0.71 + 105.0449 C6H5N2+ 1 105.0447 1.3 + 154.0777 C12H10+ 1 154.0777 -0.08 + 166.0658 C12H8N+ 1 166.0651 4.19 + 183.0919 C12H11N2+ 1 183.0917 1.32 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 77.0386 210582.2 999 + 105.0449 92981.3 441 + 154.0777 1165.6 5 + 166.0658 3044.6 14 + 183.0919 31501.2 149 +// diff --git a/UFZ/MSBNK-UFZ-WANA272811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA272811C9CFPH.txt new file mode 100644 index 00000000000..2f7cafbba9d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA272811C9CFPH.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-UFZ-WANA272811C9CFPH +RECORD_TITLE: Climbazole; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Climbazole +CH$NAME: 1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H17ClN2O2 +CH$EXACT_MASS: 292.097855464 +CH$SMILES: CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=CN=C1 +CH$IUPAC: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +CH$LINK: CAS 38083-17-9 +CH$LINK: CHEBI 83719 +CH$LINK: PUBCHEM CID:37907 +CH$LINK: INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34752 +CH$LINK: COMPTOX DTXSID6046555 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.794 min +MS$FOCUSED_ION: BASE_PEAK 293.1063 +MS$FOCUSED_ION: PRECURSOR_M/Z 293.1051 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 58793668 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kb-5900000000-6bfb8e994bb059d48b93 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -4.12 + 67.0541 C5H7+ 1 67.0542 -2.25 + 69.0697 C5H9+ 1 69.0699 -2.18 + 70.0774 C5H10+ 1 70.0777 -3.94 + 82.0525 C4H6N2+ 1 82.0525 -0.37 + 85.065 C5H9O+ 2 85.0648 2.23 + 103.0308 C5H8Cl+ 1 103.0309 -0.73 + 109.0397 C5H5N2O+ 1 109.0396 0.12 + 113.0156 C6H6Cl+ 1 113.0153 3.07 + 115.0756 C6H11O2+ 2 115.0754 1.74 + 126.9946 C6H4ClO+ 1 126.9945 0.44 + 129.0101 C6H6ClO+ 1 129.0102 -0.22 + 137.1073 C8H13N2+ 1 137.1073 -0.05 + 141.0102 C7H6ClO+ 1 141.0102 -0.02 + 155.0258 C8H8ClO+ 1 155.0258 -0.09 + 161.0961 C11H13O+ 2 161.0961 0.02 + 166.11 C9H14N2O+ 1 166.1101 -0.14 + 190.0994 C9H17ClNO+ 2 190.0993 0.62 + 197.0729 C11H14ClO+ 1 197.0728 0.42 + 225.0677 C12H14ClO2+ 1 225.0677 0.13 + 293.1052 C15H18ClN2O2+ 1 293.1051 0.08 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 57.0696 1446107.5 187 + 67.0541 105247.3 13 + 69.0697 5108154 661 + 70.0774 50173.4 6 + 82.0525 412391.8 53 + 85.065 56594 7 + 103.0308 75508.4 9 + 109.0397 326015.4 42 + 113.0156 40861.6 5 + 115.0756 104449.8 13 + 126.9946 147076 19 + 129.0101 970588.5 125 + 137.1073 242325.8 31 + 141.0102 1309084.4 169 + 155.0258 612220.5 79 + 161.0961 91229 11 + 166.11 266964.1 34 + 190.0994 31508.6 4 + 197.0729 7709017 999 + 225.0677 190093.8 24 + 293.1052 383661.1 49 +// diff --git a/UFZ/MSBNK-UFZ-WANA272813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA272813D9F1PH.txt new file mode 100644 index 00000000000..3fab727a78b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA272813D9F1PH.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-UFZ-WANA272813D9F1PH +RECORD_TITLE: Climbazole; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Climbazole +CH$NAME: 1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H17ClN2O2 +CH$EXACT_MASS: 292.097855464 +CH$SMILES: CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=CN=C1 +CH$IUPAC: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +CH$LINK: CAS 38083-17-9 +CH$LINK: CHEBI 83719 +CH$LINK: PUBCHEM CID:37907 +CH$LINK: INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34752 +CH$LINK: COMPTOX DTXSID6046555 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.794 min +MS$FOCUSED_ION: BASE_PEAK 293.1063 +MS$FOCUSED_ION: PRECURSOR_M/Z 293.1051 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 58793668 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-9700000000-0e04db4c661e1481f7d3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -3.74 + 57.0696 C4H9+ 1 57.0699 -4.65 + 67.054 C5H7+ 1 67.0542 -3.04 + 69.0697 C5H9+ 1 69.0699 -2.62 + 70.0775 C5H10+ 1 70.0777 -2.85 + 82.0525 C4H6N2+ 1 82.0525 -1.2 + 85.0649 C5H9O+ 2 85.0648 0.97 + 98.9997 C5H4Cl+ 1 98.9996 1.45 + 103.0309 C5H8Cl+ 1 103.0309 0.16 + 109.0396 C5H5N2O+ 1 109.0396 -0.65 + 113.0151 C6H6Cl+ 1 113.0153 -1.52 + 126.9945 C6H4ClO+ 1 126.9945 -0.35 + 129.0101 C6H6ClO+ 1 129.0102 -0.33 + 137.1073 C8H13N2+ 1 137.1073 -0.05 + 139.0056 C6H4ClN2+ 2 139.0058 -1.24 + 141.0101 C7H6ClO+ 1 141.0102 -0.45 + 155.0258 C8H8ClO+ 1 155.0258 -0.19 + 161.096 C11H13O+ 2 161.0961 -0.73 + 166.1098 C9H14N2O+ 1 166.1101 -1.61 + 190.0989 C12H14O2+ 2 190.0988 0.13 + 197.0728 C11H14ClO+ 1 197.0728 0.19 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 55.054 59163 7 + 57.0696 2438190.2 293 + 67.054 156586.5 18 + 69.0697 8299154.5 999 + 70.0775 343839.4 41 + 82.0525 377642.7 45 + 85.0649 37704.3 4 + 98.9997 55926.4 6 + 103.0309 87275.9 10 + 109.0396 505584.8 60 + 113.0151 155555.5 18 + 126.9945 866847.8 104 + 129.0101 1519756.4 182 + 137.1073 168043.7 20 + 139.0056 35012.2 4 + 141.0101 2276925.8 274 + 155.0258 967231.6 116 + 161.096 138623.5 16 + 166.1098 48850.2 5 + 190.0989 57567.9 6 + 197.0728 2988436 359 +// diff --git a/UFZ/MSBNK-UFZ-WANA2728155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2728155BE0PH.txt new file mode 100644 index 00000000000..43118e19111 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2728155BE0PH.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-UFZ-WANA2728155BE0PH +RECORD_TITLE: Climbazole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Climbazole +CH$NAME: 1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H17ClN2O2 +CH$EXACT_MASS: 292.097855464 +CH$SMILES: CC(C)(C)C(=O)C(OC1=CC=C(Cl)C=C1)N1C=CN=C1 +CH$IUPAC: InChI=1S/C15H17ClN2O2/c1-15(2,3)13(19)14(18-9-8-17-10-18)20-12-6-4-11(16)5-7-12/h4-10,14H,1-3H3 +CH$LINK: CAS 38083-17-9 +CH$LINK: CHEBI 83719 +CH$LINK: PUBCHEM CID:37907 +CH$LINK: INCHIKEY OWEGWHBOCFMBLP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 34752 +CH$LINK: COMPTOX DTXSID6046555 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.794 min +MS$FOCUSED_ION: BASE_PEAK 293.1063 +MS$FOCUSED_ION: PRECURSOR_M/Z 293.1051 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 58793668 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-066r-9500000000-4b00687037661899247d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -4.16 + 57.0696 C4H9+ 1 57.0699 -4.12 + 67.054 C5H7+ 1 67.0542 -2.93 + 69.0697 C5H9+ 1 69.0699 -2.07 + 70.0775 C5H10+ 1 70.0777 -2.2 + 81.0448 C4H5N2+ 1 81.0447 0.37 + 82.0525 C4H6N2+ 1 82.0525 -0.46 + 98.9996 C5H4Cl+ 1 98.9996 0.22 + 103.0308 C5H8Cl+ 1 103.0309 -0.87 + 109.0396 C5H5N2O+ 1 109.0396 -0.23 + 113.0152 C6H6Cl+ 1 113.0153 -0.44 + 126.9945 C6H4ClO+ 1 126.9945 0.13 + 129.0102 C6H6ClO+ 1 129.0102 0.14 + 137.1075 C8H13N2+ 1 137.1073 1.39 + 139.0058 C6H4ClN2+ 2 139.0058 0.08 + 141.0102 C7H6ClO+ 1 141.0102 0.2 + 155.0258 C8H8ClO+ 1 155.0258 0.11 + 161.0961 C11H13O+ 2 161.0961 -0.17 + 190.0993 C9H17ClNO+ 2 190.0993 -0.35 + 197.0729 C11H14ClO+ 1 197.0728 0.73 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 55.054 113564.8 15 + 57.0696 2819768.5 393 + 67.054 146448.3 20 + 69.0697 7165418.5 999 + 70.0775 814209.9 113 + 81.0448 43162.7 6 + 82.0525 306947.8 42 + 98.9996 203214.6 28 + 103.0308 45362.6 6 + 109.0396 505958 70 + 113.0152 331552.6 46 + 126.9945 1558097.4 217 + 129.0102 1213099.1 169 + 137.1075 56119.9 7 + 139.0058 240094.9 33 + 141.0102 1928595.8 268 + 155.0258 869787.1 121 + 161.0961 76677.6 10 + 190.0993 39396.9 5 + 197.0729 506835.6 70 +// diff --git a/UFZ/MSBNK-UFZ-WANA272911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA272911C9CFPH.txt new file mode 100644 index 00000000000..d3f87b4c130 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA272911C9CFPH.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-UFZ-WANA272911C9CFPH +RECORD_TITLE: Labetalol; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Labetalol +CH$NAME: 2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H24N2O3 +CH$EXACT_MASS: 328.178692628 +CH$SMILES: CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1 +CH$IUPAC: InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24) +CH$LINK: CAS 83167-24-2 +CH$LINK: CHEBI 6343 +CH$LINK: KEGG D08106 +CH$LINK: PUBCHEM CID:3869 +CH$LINK: INCHIKEY SGUAFYQXFOLMHL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3734 +CH$LINK: COMPTOX DTXSID2023191 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.162 min +MS$FOCUSED_ION: BASE_PEAK 329.187 +MS$FOCUSED_ION: PRECURSOR_M/Z 329.186 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 43695192 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03dl-3931000000-78355a07363ae0274597 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 0.2 + 133.1012 C10H13+ 1 133.1012 0.03 + 134.06 C8H8NO+ 1 134.06 -0.57 + 136.0755 C8H10NO+ 1 136.0757 -1.35 + 144.0442 C9H6NO+ 1 144.0444 -1.64 + 147.0441 C9H7O2+ 1 147.0441 -0.02 + 148.1123 C10H14N+ 1 148.1121 1.84 + 161.0593 C10H9O2+ 1 161.0597 -2.29 + 162.055 C9H8NO2+ 1 162.055 0.47 + 164.0706 C9H10NO2+ 1 164.0706 0.27 + 165.0549 C9H9O3+ 1 165.0546 1.41 + 179.0816 C9H11N2O2+ 1 179.0815 0.4 + 180.066 C9H10NO3+ 1 180.0655 2.64 + 190.0863 C11H12NO2+ 1 190.0863 0.46 + 207.1128 C11H15N2O2+ 1 207.1128 0.11 + 252.102 C16H14NO2+ 1 252.1019 0.29 + 294.149 C19H20NO2+ 1 294.1489 0.41 + 311.1755 C19H23N2O2+ 1 311.1754 0.21 + 312.1592 C19H22NO3+ 1 312.1594 -0.7 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 91.0542 2996650.8 539 + 133.1012 112365.5 20 + 134.06 46534.7 8 + 136.0755 24555.4 4 + 144.0442 18386 3 + 147.0441 93385.4 16 + 148.1123 19910.5 3 + 161.0593 28538.5 5 + 162.055 5551296 999 + 164.0706 561546.9 101 + 165.0549 49388.9 8 + 179.0816 1267444.4 228 + 180.066 43725.1 7 + 190.0863 735326.5 132 + 207.1128 1076802.8 193 + 252.102 29551 5 + 294.149 2157377 388 + 311.1755 959182.6 172 + 312.1592 64738.4 11 +// diff --git a/UFZ/MSBNK-UFZ-WANA272913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA272913D9F1PH.txt new file mode 100644 index 00000000000..241df474749 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA272913D9F1PH.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-UFZ-WANA272913D9F1PH +RECORD_TITLE: Labetalol; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Labetalol +CH$NAME: 2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H24N2O3 +CH$EXACT_MASS: 328.178692628 +CH$SMILES: CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1 +CH$IUPAC: InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24) +CH$LINK: CAS 83167-24-2 +CH$LINK: CHEBI 6343 +CH$LINK: KEGG D08106 +CH$LINK: PUBCHEM CID:3869 +CH$LINK: INCHIKEY SGUAFYQXFOLMHL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3734 +CH$LINK: COMPTOX DTXSID2023191 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.162 min +MS$FOCUSED_ION: BASE_PEAK 329.187 +MS$FOCUSED_ION: PRECURSOR_M/Z 329.186 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 43695192 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03dl-4900000000-fc3d30d50cf4874d6605 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0543 C7H7+ 1 91.0542 0.28 + 105.0702 C8H9+ 1 105.0699 2.84 + 106.0652 C7H8N+ 1 106.0651 0.24 + 107.0492 C7H7O+ 1 107.0491 0.36 + 119.0491 C8H7O+ 1 119.0491 -0.51 + 120.0445 C7H6NO+ 1 120.0444 1.17 + 133.1012 C10H13+ 1 133.1012 0.37 + 134.0601 C8H8NO+ 1 134.06 0.45 + 135.0439 C8H7O2+ 1 135.0441 -0.86 + 136.0754 C8H10NO+ 1 136.0757 -1.8 + 144.0444 C9H6NO+ 1 144.0444 0.16 + 145.0282 C9H5O2+ 1 145.0284 -1.38 + 147.0441 C9H7O2+ 1 147.0441 -0.02 + 148.1125 C10H14N+ 1 148.1121 2.66 + 161.0599 C10H9O2+ 1 161.0597 1.4 + 162.055 C9H8NO2+ 1 162.055 0.56 + 164.0706 C9H10NO2+ 1 164.0706 -0.01 + 165.0547 C9H9O3+ 1 165.0546 0.21 + 179.0816 C9H11N2O2+ 1 179.0815 0.57 + 180.0655 C9H10NO3+ 1 180.0655 -0.07 + 190.0863 C11H12NO2+ 1 190.0863 0.38 + 207.113 C11H15N2O2+ 1 207.1128 0.85 + 252.1021 C16H14NO2+ 1 252.1019 0.72 + 294.1489 C19H20NO2+ 1 294.1489 0.31 + 311.1757 C19H23N2O2+ 1 311.1754 0.8 + 312.1606 C19H22NO3+ 1 312.1594 3.8 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 91.0543 1791937.2 672 + 105.0702 4895.2 1 + 106.0652 10003 3 + 107.0492 6081.1 2 + 119.0491 13684.6 5 + 120.0445 10835.7 4 + 133.1012 17250.9 6 + 134.0601 51062.9 19 + 135.0439 7250.4 2 + 136.0754 19678.5 7 + 144.0444 14784.2 5 + 145.0282 5417.3 2 + 147.0441 86816 32 + 148.1125 4345.9 1 + 161.0599 11464.7 4 + 162.055 2662334.2 999 + 164.0706 173419.3 65 + 165.0547 76265 28 + 179.0816 148180.1 55 + 180.0655 34807.3 13 + 190.0863 220130.8 82 + 207.113 63594.1 23 + 252.1021 6729.3 2 + 294.1489 254037.4 95 + 311.1757 17214.2 6 + 312.1606 5840.6 2 +// diff --git a/UFZ/MSBNK-UFZ-WANA2729155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2729155BE0PH.txt new file mode 100644 index 00000000000..64dd1e1df05 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2729155BE0PH.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-UFZ-WANA2729155BE0PH +RECORD_TITLE: Labetalol; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Labetalol +CH$NAME: 2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H24N2O3 +CH$EXACT_MASS: 328.178692628 +CH$SMILES: CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1 +CH$IUPAC: InChI=1S/C19H24N2O3/c1-13(7-8-14-5-3-2-4-6-14)21-12-18(23)15-9-10-17(22)16(11-15)19(20)24/h2-6,9-11,13,18,21-23H,7-8,12H2,1H3,(H2,20,24) +CH$LINK: CAS 83167-24-2 +CH$LINK: CHEBI 6343 +CH$LINK: KEGG D08106 +CH$LINK: PUBCHEM CID:3869 +CH$LINK: INCHIKEY SGUAFYQXFOLMHL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3734 +CH$LINK: COMPTOX DTXSID2023191 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.162 min +MS$FOCUSED_ION: BASE_PEAK 329.187 +MS$FOCUSED_ION: PRECURSOR_M/Z 329.186 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 43695192 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03dl-5900000000-4d22c1ec3e3c9b00ea56 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0543 C7H7+ 1 91.0542 0.28 + 105.0699 C8H9+ 1 105.0699 0.66 + 106.0652 C7H8N+ 1 106.0651 0.46 + 107.0492 C7H7O+ 1 107.0491 0.51 + 119.0492 C8H7O+ 1 119.0491 0.38 + 120.0444 C7H6NO+ 1 120.0444 0.08 + 133.1016 C10H13+ 1 133.1012 3.01 + 134.0601 C8H8NO+ 1 134.06 0.45 + 135.0442 C8H7O2+ 1 135.0441 0.72 + 136.0758 C8H10NO+ 1 136.0757 0.67 + 144.0446 C9H6NO+ 1 144.0444 1.11 + 145.0288 C9H5O2+ 1 145.0284 2.93 + 147.0441 C9H7O2+ 1 147.0441 0.29 + 162.055 C9H8NO2+ 1 162.055 0.56 + 164.0706 C9H10NO2+ 1 164.0706 -0.1 + 165.0546 C9H9O3+ 1 165.0546 -0.16 + 179.0814 C9H11N2O2+ 1 179.0815 -0.8 + 180.0656 C9H10NO3+ 1 180.0655 0.52 + 190.0864 C11H12NO2+ 1 190.0863 0.79 + 207.1135 C11H15N2O2+ 1 207.1128 3.43 + 294.1488 C19H20NO2+ 1 294.1489 -0.21 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 91.0543 1264585.1 870 + 105.0699 3780.6 2 + 106.0652 37471.1 25 + 107.0492 22642.4 15 + 119.0492 13930.8 9 + 120.0444 15933 10 + 133.1016 3926.3 2 + 134.0601 121086.5 83 + 135.0442 15537.7 10 + 136.0758 11552.4 7 + 144.0446 24736.3 17 + 145.0288 6067.1 4 + 147.0441 69574.8 47 + 162.055 1450569.9 999 + 164.0706 48409.4 33 + 165.0546 66991 46 + 179.0814 17413.8 11 + 180.0656 25466.4 17 + 190.0864 48933.8 33 + 207.1135 5996.7 4 + 294.1488 17583.8 12 +// diff --git a/UFZ/MSBNK-UFZ-WANA273001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA273001AD6CPH.txt new file mode 100644 index 00000000000..3adc90b10e8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA273001AD6CPH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA273001AD6CPH +RECORD_TITLE: Torasemide; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Torasemide +CH$NAME: Torsemide +CH$NAME: 1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H20N4O3S +CH$EXACT_MASS: 348.1256115 +CH$SMILES: CC(C)NC(=O)NS(=O)(=O)C1=CN=CC=C1NC1=CC=CC(C)=C1 +CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) +CH$LINK: CAS 56211-40-6 +CH$LINK: CHEBI 9637 +CH$LINK: KEGG D00382 +CH$LINK: PUBCHEM CID:41781 +CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 38123 +CH$LINK: COMPTOX DTXSID2023690 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.468 min +MS$FOCUSED_ION: BASE_PEAK 245.1186 +MS$FOCUSED_ION: PRECURSOR_M/Z 349.1329 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25494956 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0059000000-33c3295e0c9d7bb7d133 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 264.0803 C12H14N3O2S+ 2 264.0801 0.52 + 290.0596 C13H12N3O3S+ 1 290.0594 0.79 + 349.133 C16H21N4O3S+ 1 349.1329 0.28 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 264.0803 428895.4 480 + 290.0596 137779.7 154 + 349.133 890941.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA273003B085PH.txt b/UFZ/MSBNK-UFZ-WANA273003B085PH.txt new file mode 100644 index 00000000000..34d8ea0b0c8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA273003B085PH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA273003B085PH +RECORD_TITLE: Torasemide; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Torasemide +CH$NAME: Torsemide +CH$NAME: 1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H20N4O3S +CH$EXACT_MASS: 348.1256115 +CH$SMILES: CC(C)NC(=O)NS(=O)(=O)C1=CN=CC=C1NC1=CC=CC(C)=C1 +CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) +CH$LINK: CAS 56211-40-6 +CH$LINK: CHEBI 9637 +CH$LINK: KEGG D00382 +CH$LINK: PUBCHEM CID:41781 +CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 38123 +CH$LINK: COMPTOX DTXSID2023690 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.468 min +MS$FOCUSED_ION: BASE_PEAK 245.1186 +MS$FOCUSED_ION: PRECURSOR_M/Z 349.1329 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25494956 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-430f7acb3aac214b6f2a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 183.0897 C9H13NO3+ 1 183.089 3.95 + 264.0802 C12H14N3O2S+ 2 264.0801 0.18 + 265.0839 C15H11N3O2+ 1 265.0846 -2.58 + 290.0595 C13H12N3O3S+ 1 290.0594 0.27 + 291.0633 C16H9N3O3+ 1 291.0638 -1.83 + 349.1328 C16H21N4O3S+ 1 349.1329 -0.33 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 183.0897 1904.9 2 + 264.0802 937300.6 999 + 265.0839 29260.9 31 + 290.0595 176455.2 188 + 291.0633 5162.4 5 + 349.1328 91682.4 97 +// diff --git a/UFZ/MSBNK-UFZ-WANA273005070APH.txt b/UFZ/MSBNK-UFZ-WANA273005070APH.txt new file mode 100644 index 00000000000..94302c1f2af --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA273005070APH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA273005070APH +RECORD_TITLE: Torasemide; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Torasemide +CH$NAME: Torsemide +CH$NAME: 1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H20N4O3S +CH$EXACT_MASS: 348.1256115 +CH$SMILES: CC(C)NC(=O)NS(=O)(=O)C1=CN=CC=C1NC1=CC=CC(C)=C1 +CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) +CH$LINK: CAS 56211-40-6 +CH$LINK: CHEBI 9637 +CH$LINK: KEGG D00382 +CH$LINK: PUBCHEM CID:41781 +CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 38123 +CH$LINK: COMPTOX DTXSID2023690 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.468 min +MS$FOCUSED_ION: BASE_PEAK 245.1186 +MS$FOCUSED_ION: PRECURSOR_M/Z 349.1329 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25494956 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0090000000-d2108607e6a4ebd10a42 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 290.0603 C13H12N3O3S+ 1 290.0594 3 + 349.1323 C16H21N4O3S+ 1 349.1329 -1.56 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 290.0603 120022.1 999 + 349.1323 1791.9 14 +// diff --git a/UFZ/MSBNK-UFZ-WANA273011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA273011C9CFPH.txt new file mode 100644 index 00000000000..6aae1d4f0c3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA273011C9CFPH.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-UFZ-WANA273011C9CFPH +RECORD_TITLE: Torasemide; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Torasemide +CH$NAME: Torsemide +CH$NAME: 1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H20N4O3S +CH$EXACT_MASS: 348.1256115 +CH$SMILES: CC(C)NC(=O)NS(=O)(=O)C1=CN=CC=C1NC1=CC=CC(C)=C1 +CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) +CH$LINK: CAS 56211-40-6 +CH$LINK: CHEBI 9637 +CH$LINK: KEGG D00382 +CH$LINK: PUBCHEM CID:41781 +CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 38123 +CH$LINK: COMPTOX DTXSID2023690 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.465 min +MS$FOCUSED_ION: BASE_PEAK 245.1183 +MS$FOCUSED_ION: PRECURSOR_M/Z 349.1329 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 41515252 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-3d24116302d0303b0df1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 122.0603 C7H8NO+ 1 122.06 2.51 + 125.0168 C5H5N2S+ 1 125.0168 0.13 + 183.0918 C12H11N2+ 3 183.0917 0.57 + 191.0635 C10H11N2S+ 1 191.0637 -1.52 + 198.0788 C12H10N2O+ 2 198.0788 0.34 + 199.0867 C12H11N2O+ 2 199.0866 0.66 + 201.0481 C11H9N2S+ 1 201.0481 -0.21 + 219.0587 C11H11N2OS+ 1 219.0587 0.11 + 229.0429 C12H9N2OS+ 1 229.043 -0.49 + 230.0511 C12H10N2OS+ 1 230.0508 1.05 + 247.0537 C12H11N2O2S+ 1 247.0536 0.52 + 264.0802 C12H14N3O2S+ 2 264.0801 0.27 + 265.0841 C15H11N3O2+ 1 265.0846 -1.8 + 290.0595 C13H12N3O3S+ 1 290.0594 0.4 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 122.0603 14030.7 3 + 125.0168 61772.4 13 + 183.0918 178409.9 40 + 191.0635 5680.3 1 + 198.0788 24756.7 5 + 199.0867 23039.1 5 + 201.0481 24551.1 5 + 219.0587 95742.2 21 + 229.0429 12243.3 2 + 230.0511 42493.6 9 + 247.0537 98729.6 22 + 264.0802 4417481 999 + 265.0841 63782.6 14 + 290.0595 617709.5 139 +// diff --git a/UFZ/MSBNK-UFZ-WANA273013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA273013D9F1PH.txt new file mode 100644 index 00000000000..b69bae35325 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA273013D9F1PH.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-UFZ-WANA273013D9F1PH +RECORD_TITLE: Torasemide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Torasemide +CH$NAME: Torsemide +CH$NAME: 1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H20N4O3S +CH$EXACT_MASS: 348.1256115 +CH$SMILES: CC(C)NC(=O)NS(=O)(=O)C1=CN=CC=C1NC1=CC=CC(C)=C1 +CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) +CH$LINK: CAS 56211-40-6 +CH$LINK: CHEBI 9637 +CH$LINK: KEGG D00382 +CH$LINK: PUBCHEM CID:41781 +CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 38123 +CH$LINK: COMPTOX DTXSID2023690 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.465 min +MS$FOCUSED_ION: BASE_PEAK 245.1183 +MS$FOCUSED_ION: PRECURSOR_M/Z 349.1329 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 41515252 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0490000000-a1d3be5c19fa97e85df0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 122.0601 C7H8NO+ 1 122.06 0.33 + 125.0168 C5H5N2S+ 1 125.0168 -0.05 + 126.0006 C5H4NOS+ 1 126.0008 -1.53 + 128.0164 C5H6NOS+ 1 128.0165 -0.49 + 137.0168 C6H5N2S+ 1 137.0168 -0.06 + 153.0117 C6H5N2OS+ 1 153.0117 -0.37 + 168.0682 C11H8N2+ 3 168.0682 -0.02 + 182.0839 C12H10N2+ 3 182.0838 0.48 + 183.0917 C12H11N2+ 3 183.0917 0.24 + 184.0949 C7H12N4O2+ 1 184.0955 -3.35 + 185.0711 C11H9N2O+ 2 185.0709 0.8 + 191.0638 C10H11N2S+ 1 191.0637 0.23 + 198.0788 C12H10N2O+ 2 198.0788 0.34 + 199.0867 C12H11N2O+ 2 199.0866 0.58 + 201.0483 C11H9N2S+ 1 201.0481 0.78 + 214.0737 C12H10N2O2+ 1 214.0737 0.18 + 219.0587 C11H11N2OS+ 1 219.0587 0.18 + 229.0429 C12H9N2OS+ 1 229.043 -0.55 + 230.0509 C12H10N2OS+ 1 230.0508 0.39 + 247.0536 C12H11N2O2S+ 1 247.0536 0.22 + 264.0801 C12H14N3O2S+ 1 264.0801 0.04 + 265.0839 C15H11N3O2+ 1 265.0846 -2.72 + 290.0594 C13H12N3O3S+ 1 290.0594 0.19 + 291.0626 C16H9N3O3+ 1 291.0638 -4.32 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 122.0601 29086.1 20 + 125.0168 125498.1 90 + 126.0006 7429.2 5 + 128.0164 4688 3 + 137.0168 10227.9 7 + 153.0117 7243.9 5 + 168.0682 42739.8 30 + 182.0839 16381 11 + 183.0917 504359.3 363 + 184.0949 17347.6 12 + 185.0711 7724.5 5 + 191.0638 22358.7 16 + 198.0788 55600.4 40 + 199.0867 50418.2 36 + 201.0483 42533.7 30 + 214.0737 7325.8 5 + 219.0587 132929.4 95 + 229.0429 16398 11 + 230.0509 74599 53 + 247.0536 118128.3 85 + 264.0801 1385535.9 999 + 265.0839 52861.6 38 + 290.0594 178625.3 128 + 291.0626 5714.3 4 +// diff --git a/UFZ/MSBNK-UFZ-WANA2730155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2730155BE0PH.txt new file mode 100644 index 00000000000..edecae800e3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2730155BE0PH.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-UFZ-WANA2730155BE0PH +RECORD_TITLE: Torasemide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Torasemide +CH$NAME: Torsemide +CH$NAME: 1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H20N4O3S +CH$EXACT_MASS: 348.1256115 +CH$SMILES: CC(C)NC(=O)NS(=O)(=O)C1=CN=CC=C1NC1=CC=CC(C)=C1 +CH$IUPAC: InChI=1S/C16H20N4O3S/c1-11(2)18-16(21)20-24(22,23)15-10-17-8-7-14(15)19-13-6-4-5-12(3)9-13/h4-11H,1-3H3,(H,17,19)(H2,18,20,21) +CH$LINK: CAS 56211-40-6 +CH$LINK: CHEBI 9637 +CH$LINK: KEGG D00382 +CH$LINK: PUBCHEM CID:41781 +CH$LINK: INCHIKEY NGBFQHCMQULJNZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 38123 +CH$LINK: COMPTOX DTXSID2023690 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-360 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.465 min +MS$FOCUSED_ION: BASE_PEAK 245.1183 +MS$FOCUSED_ION: PRECURSOR_M/Z 349.1329 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 41515252 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0950000000-032b25c8823801c45393 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 122.0601 C7H8NO+ 1 122.06 0.39 + 125.0168 C5H5N2S+ 1 125.0168 0.31 + 126.0008 C5H4NOS+ 1 126.0008 -0.19 + 128.0166 C5H6NOS+ 1 128.0165 0.83 + 137.0168 C6H5N2S+ 1 137.0168 0.27 + 153.0119 C6H5N2OS+ 1 153.0117 0.93 + 168.0683 C11H8N2+ 3 168.0682 0.52 + 171.0926 C5H17NO3S+ 1 171.0924 1.48 + 182.084 C12H10N2+ 3 182.0838 0.98 + 183.0918 C12H11N2+ 3 183.0917 0.57 + 184.0947 C7H12N4O2+ 1 184.0955 -4.09 + 185.071 C11H9N2O+ 2 185.0709 0.14 + 191.0638 C10H11N2S+ 1 191.0637 0.39 + 198.0789 C12H10N2O+ 2 198.0788 0.81 + 199.0867 C12H11N2O+ 2 199.0866 0.58 + 201.0482 C11H9N2S+ 1 201.0481 0.7 + 214.0737 C12H10N2O2+ 1 214.0737 -0.04 + 219.0588 C11H11N2OS+ 1 219.0587 0.53 + 229.0433 C12H9N2OS+ 1 229.043 1.18 + 230.0509 C12H10N2OS+ 1 230.0508 0.45 + 247.0537 C12H11N2O2S+ 1 247.0536 0.46 + 264.0803 C12H14N3O2S+ 2 264.0801 0.5 + 265.0842 C15H11N3O2+ 1 265.0846 -1.46 + 290.0595 C13H12N3O3S+ 1 290.0594 0.51 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 122.0601 15347.8 28 + 125.0168 98793 182 + 126.0008 4530.7 8 + 128.0166 2781.3 5 + 137.0168 10332.7 19 + 153.0119 5083.6 9 + 168.0683 124576.1 229 + 171.0926 2352.7 4 + 182.084 38143.2 70 + 183.0918 541991.1 999 + 184.0947 5226.1 9 + 185.071 7228.9 13 + 191.0638 23452 43 + 198.0789 37643.7 69 + 199.0867 38576.2 71 + 201.0482 31604.1 58 + 214.0737 4746.1 8 + 219.0588 68794 126 + 229.0433 12229.8 22 + 230.0509 59553.6 109 + 247.0537 55663.8 102 + 264.0803 286004.7 527 + 265.0842 2558.3 4 + 290.0595 32554.6 60 +// diff --git a/UFZ/MSBNK-UFZ-WANA273301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA273301AD6CPH.txt new file mode 100644 index 00000000000..d17b08c5dc4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA273301AD6CPH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA273301AD6CPH +RECORD_TITLE: Trifloxystrobin CGA 321113; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Trifloxystrobin CGA 321113 +CH$NAME: Trifloxystrobin acid +CH$NAME: (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H17F3N2O4 +CH$EXACT_MASS: 394.114041684 +CH$SMILES: CO\N=C(\C(O)=O)C1=CC=CC=C1CO\N=C(/C)C1=CC=CC(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ +CH$LINK: PUBCHEM CID:22899348 +CH$LINK: INCHIKEY ISZQNKFXNXQTTF-NACSPRHISA-N +CH$LINK: CHEMSPIDER 19122067 +CH$LINK: COMPTOX DTXSID50892513 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.857 min +MS$FOCUSED_ION: BASE_PEAK 406.0727 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.1213 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16466081 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000b-0903000000-a47342f73696e313acc9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.0492 C8H6N+ 1 116.0495 -2.14 + 134.0598 C8H8NO+ 1 134.06 -1.82 + 148.0755 C9H10NO+ 1 148.0757 -1.32 + 186.0523 C9H7F3N+ 1 186.0525 -1.37 + 192.0651 C10H10NO3+ 1 192.0655 -2.36 + 204.0628 C9H9F3NO+ 2 204.0631 -1.59 + 351.1308 C18H18F3N2O2+ 1 351.1315 -1.99 + 395.1205 C19H18F3N2O4+ 1 395.1213 -1.94 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 116.0492 10942.8 42 + 134.0598 4908.9 18 + 148.0755 139840.2 539 + 186.0523 258877.2 999 + 192.0651 15869.7 61 + 204.0628 3186 12 + 351.1308 17133.7 66 + 395.1205 173065.9 667 +// diff --git a/UFZ/MSBNK-UFZ-WANA273303B085PH.txt b/UFZ/MSBNK-UFZ-WANA273303B085PH.txt new file mode 100644 index 00000000000..c9e7159ce9a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA273303B085PH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA273303B085PH +RECORD_TITLE: Trifloxystrobin CGA 321113; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Trifloxystrobin CGA 321113 +CH$NAME: Trifloxystrobin acid +CH$NAME: (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H17F3N2O4 +CH$EXACT_MASS: 394.114041684 +CH$SMILES: CO\N=C(\C(O)=O)C1=CC=CC=C1CO\N=C(/C)C1=CC=CC(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ +CH$LINK: PUBCHEM CID:22899348 +CH$LINK: INCHIKEY ISZQNKFXNXQTTF-NACSPRHISA-N +CH$LINK: CHEMSPIDER 19122067 +CH$LINK: COMPTOX DTXSID50892513 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.857 min +MS$FOCUSED_ION: BASE_PEAK 406.0727 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.1213 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16466081 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-790725e1619f7c6e5ebd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.0493 C8H6N+ 1 116.0495 -1.55 + 134.0599 C8H8NO+ 1 134.06 -1.14 + 148.0755 C9H10NO+ 1 148.0757 -1.32 + 186.0523 C9H7F3N+ 1 186.0525 -1.37 + 192.0652 C10H10NO3+ 1 192.0655 -1.41 + 204.0629 C9H9F3NO+ 2 204.0631 -0.69 + 319.1054 C17H14F3N2O+ 1 319.1053 0.28 + 351.1304 C18H18F3N2O2+ 1 351.1315 -3.21 + 395.1205 C19H18F3N2O4+ 1 395.1213 -2.1 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 116.0493 52028.5 73 + 134.0599 16064.8 22 + 148.0755 320594.4 452 + 186.0523 707897.4 999 + 192.0652 57261 80 + 204.0629 9541.7 13 + 319.1054 5368.8 7 + 351.1304 2398.6 3 + 395.1205 6918.7 9 +// diff --git a/UFZ/MSBNK-UFZ-WANA273305070APH.txt b/UFZ/MSBNK-UFZ-WANA273305070APH.txt new file mode 100644 index 00000000000..50a02993a14 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA273305070APH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA273305070APH +RECORD_TITLE: Trifloxystrobin CGA 321113; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Trifloxystrobin CGA 321113 +CH$NAME: Trifloxystrobin acid +CH$NAME: (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H17F3N2O4 +CH$EXACT_MASS: 394.114041684 +CH$SMILES: CO\N=C(\C(O)=O)C1=CC=CC=C1CO\N=C(/C)C1=CC=CC(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ +CH$LINK: PUBCHEM CID:22899348 +CH$LINK: INCHIKEY ISZQNKFXNXQTTF-NACSPRHISA-N +CH$LINK: CHEMSPIDER 19122067 +CH$LINK: COMPTOX DTXSID50892513 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.857 min +MS$FOCUSED_ION: BASE_PEAK 406.0727 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.1213 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16466081 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-6ec3efdf0976126d2c8a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.0495 C8H6N+ 1 116.0495 0.03 + 117.0575 C8H7N+ 1 117.0573 1.66 + 118.065 C8H8N+ 1 118.0651 -1.13 + 132.0446 C8H6NO+ 1 132.0444 1.27 + 134.0602 C8H8NO+ 1 134.06 0.91 + 148.0757 C9H10NO+ 1 148.0757 0.13 + 173.0318 C7H4F3N2+ 1 173.0321 -1.73 + 186.0525 C9H7F3N+ 1 186.0525 0.02 + 192.0654 C10H10NO3+ 1 192.0655 -0.45 + 204.0629 C9H9F3NO+ 2 204.0631 -0.91 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 116.0495 66049.9 134 + 117.0575 3076.8 6 + 118.065 1704.5 3 + 132.0446 3006.2 6 + 134.0602 8402.7 17 + 148.0757 168484.6 343 + 173.0318 1828.4 3 + 186.0525 489340.7 999 + 192.0654 35482.3 72 + 204.0629 8463 17 +// diff --git a/UFZ/MSBNK-UFZ-WANA273311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA273311C9CFPH.txt new file mode 100644 index 00000000000..a7e4f534884 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA273311C9CFPH.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-UFZ-WANA273311C9CFPH +RECORD_TITLE: Trifloxystrobin CGA 321113; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Trifloxystrobin CGA 321113 +CH$NAME: Trifloxystrobin acid +CH$NAME: (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H17F3N2O4 +CH$EXACT_MASS: 394.114041684 +CH$SMILES: CO\N=C(\C(O)=O)C1=CC=CC=C1CO\N=C(/C)C1=CC=CC(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ +CH$LINK: PUBCHEM CID:22899348 +CH$LINK: INCHIKEY ISZQNKFXNXQTTF-NACSPRHISA-N +CH$LINK: CHEMSPIDER 19122067 +CH$LINK: COMPTOX DTXSID50892513 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.851 min +MS$FOCUSED_ION: BASE_PEAK 406.0726 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.1213 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19468230 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-7f10c61021cc0b6b56a6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0544 C7H7+ 1 91.0542 1.79 + 116.0494 C8H6N+ 1 116.0495 -0.91 + 117.0572 C8H7N+ 1 117.0573 -0.97 + 118.0649 C8H8N+ 1 118.0651 -1.8 + 132.0443 C8H6NO+ 1 132.0444 -1.04 + 134.0599 C8H8NO+ 1 134.06 -0.68 + 145.0258 C7H4F3+ 1 145.026 -1.36 + 148.0756 C9H10NO+ 1 148.0757 -0.47 + 173.0319 C7H4F3N2+ 1 173.0321 -0.94 + 186.0524 C9H7F3N+ 1 186.0525 -0.71 + 192.0652 C10H10NO3+ 1 192.0655 -1.46 + 204.0631 C9H9F3NO+ 1 204.0631 -0.11 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 91.0544 3629.5 3 + 116.0494 261211.5 224 + 117.0572 27726.4 23 + 118.0649 6728.4 5 + 132.0443 9765.3 8 + 134.0599 22379.4 19 + 145.0258 24523 21 + 148.0756 279171.6 239 + 173.0319 41569.6 35 + 186.0524 1162252.9 999 + 192.0652 42596.2 36 + 204.0631 27323.2 23 +// diff --git a/UFZ/MSBNK-UFZ-WANA273313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA273313D9F1PH.txt new file mode 100644 index 00000000000..130c4700bb5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA273313D9F1PH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA273313D9F1PH +RECORD_TITLE: Trifloxystrobin CGA 321113; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Trifloxystrobin CGA 321113 +CH$NAME: Trifloxystrobin acid +CH$NAME: (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H17F3N2O4 +CH$EXACT_MASS: 394.114041684 +CH$SMILES: CO\N=C(\C(O)=O)C1=CC=CC=C1CO\N=C(/C)C1=CC=CC(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ +CH$LINK: PUBCHEM CID:22899348 +CH$LINK: INCHIKEY ISZQNKFXNXQTTF-NACSPRHISA-N +CH$LINK: CHEMSPIDER 19122067 +CH$LINK: COMPTOX DTXSID50892513 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.851 min +MS$FOCUSED_ION: BASE_PEAK 406.0726 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.1213 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19468230 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0900000000-e262eaab0e672219ef9a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0385 C7H5+ 1 89.0386 -0.47 + 91.0541 C7H7+ 1 91.0542 -1.14 + 116.0494 C8H6N+ 1 116.0495 -0.65 + 117.0572 C8H7N+ 1 117.0573 -0.71 + 118.065 C8H8N+ 1 118.0651 -1.41 + 132.0443 C8H6NO+ 1 132.0444 -0.58 + 133.0522 C8H7NO+ 1 133.0522 -0.46 + 134.06 C8H8NO+ 1 134.06 0 + 145.0259 C7H4F3+ 1 145.026 -0.73 + 148.0756 C9H10NO+ 1 148.0757 -0.47 + 161.0466 C9H7NO2+ 1 161.0471 -3.32 + 163.0369 C7H6F3O+ 1 163.0365 2.01 + 173.032 C7H4F3N2+ 1 173.0321 -0.49 + 186.0524 C9H7F3N+ 1 186.0525 -0.62 + 192.0654 C10H10NO3+ 1 192.0655 -0.5 + 204.0631 C9H9F3NO+ 1 204.0631 -0.11 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 89.0385 3016.5 3 + 91.0541 2344.3 2 + 116.0494 295317.7 358 + 117.0572 62404.5 75 + 118.065 11699.5 14 + 132.0443 19016.3 23 + 133.0522 4308.4 5 + 134.06 17171.2 20 + 145.0259 139278.3 169 + 148.0756 148225.7 180 + 161.0466 3740.5 4 + 163.0369 4507.1 5 + 173.032 121456 147 + 186.0524 822159.8 999 + 192.0654 17001.4 20 + 204.0631 23289.1 28 +// diff --git a/UFZ/MSBNK-UFZ-WANA2733155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2733155BE0PH.txt new file mode 100644 index 00000000000..a51c7e9a0c5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2733155BE0PH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA2733155BE0PH +RECORD_TITLE: Trifloxystrobin CGA 321113; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Trifloxystrobin CGA 321113 +CH$NAME: Trifloxystrobin acid +CH$NAME: (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H17F3N2O4 +CH$EXACT_MASS: 394.114041684 +CH$SMILES: CO\N=C(\C(O)=O)C1=CC=CC=C1CO\N=C(/C)C1=CC=CC(=C1)C(F)(F)F +CH$IUPAC: InChI=1S/C19H17F3N2O4/c1-12(13-7-5-8-15(10-13)19(20,21)22)23-28-11-14-6-3-4-9-16(14)17(18(25)26)24-27-2/h3-10H,11H2,1-2H3,(H,25,26)/b23-12+,24-17+ +CH$LINK: PUBCHEM CID:22899348 +CH$LINK: INCHIKEY ISZQNKFXNXQTTF-NACSPRHISA-N +CH$LINK: CHEMSPIDER 19122067 +CH$LINK: COMPTOX DTXSID50892513 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-410 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.851 min +MS$FOCUSED_ION: BASE_PEAK 406.0726 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.1213 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19468230 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00ks-0900000000-994aaf59aac0bb5d3c9a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0386 C7H5+ 1 89.0386 0.13 + 91.0541 C7H7+ 1 91.0542 -1.14 + 116.0495 C8H6N+ 1 116.0495 -0.06 + 117.0573 C8H7N+ 1 117.0573 -0.25 + 118.065 C8H8N+ 1 118.0651 -0.96 + 132.0444 C8H6NO+ 1 132.0444 -0.23 + 133.0521 C8H7NO+ 1 133.0522 -0.69 + 134.0601 C8H8NO+ 1 134.06 0.23 + 145.0259 C7H4F3+ 1 145.026 -0.1 + 148.0757 C9H10NO+ 1 148.0757 -0.16 + 161.0471 C9H7NO2+ 1 161.0471 -0.38 + 163.036 C7H6F3O+ 2 163.0365 -3.23 + 173.0321 C7H4F3N2+ 1 173.0321 0.12 + 186.0525 C9H7F3N+ 1 186.0525 -0.05 + 192.0653 C10H10NO3+ 1 192.0655 -1.3 + 204.0629 C9H9F3NO+ 2 204.0631 -0.86 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 89.0386 7968.2 23 + 91.0541 2230.1 6 + 116.0495 211004.4 633 + 117.0573 66066.9 198 + 118.065 5603.5 16 + 132.0444 12923.3 38 + 133.0521 4371.9 13 + 134.0601 11670.2 35 + 145.0259 228369.8 685 + 148.0757 40769.5 122 + 161.0471 2539.9 7 + 163.036 2912.6 8 + 173.0321 123760.8 371 + 186.0525 332696.1 999 + 192.0653 3601.4 10 + 204.0629 11927.8 35 +// diff --git a/UFZ/MSBNK-UFZ-WANA273401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA273401AD6CPH.txt new file mode 100644 index 00000000000..d049211b611 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA273401AD6CPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA273401AD6CPH +RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Candesartan +CH$NAME: 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H20N6O3 +CH$EXACT_MASS: 440.1596885 +CH$SMILES: CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1 +CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +CH$LINK: CAS 145040-37-5 +CH$LINK: CHEBI 3347 +CH$LINK: KEGG D00522 +CH$LINK: PUBCHEM CID:2541 +CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2445 +CH$LINK: COMPTOX DTXSID0022725 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-455 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.276 min +MS$FOCUSED_ION: BASE_PEAK 441.1683 +MS$FOCUSED_ION: PRECURSOR_M/Z 441.167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8480090 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03dl-0090500000-5212437b6aec97c09da3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 235.0971 C14H11N4+ 1 235.0978 -2.97 + 263.1294 C16H15N4+ 2 263.1291 1.16 + 423.1556 C24H19N6O2+ 1 423.1564 -1.93 + 441.1672 C24H21N6O3+ 1 441.167 0.64 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 235.0971 1046.4 62 + 263.1294 16594.2 999 + 423.1556 1799.8 108 + 441.1672 8863 533 +// diff --git a/UFZ/MSBNK-UFZ-WANA273403B085PH.txt b/UFZ/MSBNK-UFZ-WANA273403B085PH.txt new file mode 100644 index 00000000000..f57fb7e3d9b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA273403B085PH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA273403B085PH +RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Candesartan +CH$NAME: 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H20N6O3 +CH$EXACT_MASS: 440.1596885 +CH$SMILES: CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1 +CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +CH$LINK: CAS 145040-37-5 +CH$LINK: CHEBI 3347 +CH$LINK: KEGG D00522 +CH$LINK: PUBCHEM CID:2541 +CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2445 +CH$LINK: COMPTOX DTXSID0022725 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-455 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.276 min +MS$FOCUSED_ION: BASE_PEAK 441.1683 +MS$FOCUSED_ION: PRECURSOR_M/Z 441.167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8480090 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090100000-86bc79f4e8ed889a0646 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 192.0817 C14H10N+ 1 192.0808 4.88 + 207.0927 C14H11N2+ 1 207.0917 4.76 + 208.1116 C15H14N+ 1 208.1121 -2.16 + 210.0923 C14H12NO+ 1 210.0913 4.54 + 235.0988 C14H11N4+ 2 235.0978 4.11 + 235.1239 C16H15N2+ 1 235.123 4.02 + 263.1301 C18H17NO+ 2 263.1305 -1.4 + 395.1514 C24H19N4O2+ 1 395.1503 2.84 + 423.1573 C24H19N6O2+ 1 423.1564 2.11 + 441.1672 C24H21N6O3+ 1 441.167 0.43 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 192.0817 2071.1 12 + 207.0927 9741.3 58 + 208.1116 1457.2 8 + 210.0923 2190.4 13 + 235.0988 16175.6 97 + 235.1239 13548.1 81 + 263.1301 165264.3 999 + 395.1514 2483 15 + 423.1573 21196.8 128 + 441.1672 1962.8 11 +// diff --git a/UFZ/MSBNK-UFZ-WANA273405070APH.txt b/UFZ/MSBNK-UFZ-WANA273405070APH.txt new file mode 100644 index 00000000000..ba826b1deee --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA273405070APH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA273405070APH +RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Candesartan +CH$NAME: 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H20N6O3 +CH$EXACT_MASS: 440.1596885 +CH$SMILES: CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1 +CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +CH$LINK: CAS 145040-37-5 +CH$LINK: CHEBI 3347 +CH$LINK: KEGG D00522 +CH$LINK: PUBCHEM CID:2541 +CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2445 +CH$LINK: COMPTOX DTXSID0022725 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-455 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.276 min +MS$FOCUSED_ION: BASE_PEAK 441.1683 +MS$FOCUSED_ION: PRECURSOR_M/Z 441.167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8480090 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03dr-0090000000-130bdfc4bf1078540805 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 192.0816 C14H10N+ 1 192.0808 4.09 + 207.0925 C14H11N2+ 1 207.0917 4.17 + 208.113 C15H14N+ 1 208.1121 4.29 + 210.0921 C14H12NO+ 1 210.0913 3.82 + 219.0764 C11H11N2O3+ 1 219.0764 -0.03 + 235.0988 C14H11N4+ 2 235.0978 4.17 + 235.1239 C16H15N2+ 1 235.123 4.08 + 263.1301 C18H17NO+ 2 263.1305 -1.51 + 395.1516 C24H19N4O2+ 1 395.1503 3.45 + 423.1582 C24H19N6O2+ 1 423.1564 4.2 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 192.0816 5645.3 123 + 207.0925 17732.8 388 + 208.113 2257.4 49 + 210.0921 6646.7 145 + 219.0764 1026 22 + 235.0988 9989.7 218 + 235.1239 20502.6 449 + 263.1301 45587.8 999 + 395.1516 3434.2 75 + 423.1582 2068.6 45 +// diff --git a/UFZ/MSBNK-UFZ-WANA2734213166PH.txt b/UFZ/MSBNK-UFZ-WANA2734213166PH.txt new file mode 100644 index 00000000000..4c9681a30ba --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2734213166PH.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-UFZ-WANA2734213166PH +RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Candesartan +CH$NAME: 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H20N6O3 +CH$EXACT_MASS: 440.1596885 +CH$SMILES: CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1 +CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +CH$LINK: CAS 145040-37-5 +CH$LINK: CHEBI 3347 +CH$LINK: KEGG D00522 +CH$LINK: PUBCHEM CID:2541 +CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2445 +CH$LINK: COMPTOX DTXSID0022725 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-455 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.260 min +MS$FOCUSED_ION: BASE_PEAK 441.168 +MS$FOCUSED_ION: PRECURSOR_M/Z 441.167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 29462108 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kf-0920000000-9ab5de1f53d3fe226c26 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 152.0624 C12H8+ 1 152.0621 2.56 + 165.0701 C13H9+ 1 165.0699 1.12 + 173.0349 C9H5N2O2+ 1 173.0346 1.85 + 175.0505 C9H7N2O2+ 1 175.0502 1.92 + 177.0575 C13H7N+ 1 177.0573 1.34 + 178.078 C14H10+ 1 178.0777 1.66 + 179.073 C13H9N+ 1 179.073 0.39 + 180.0808 C13H10N+ 1 180.0808 0.14 + 190.0653 C14H8N+ 1 190.0651 0.89 + 191.0731 C14H9N+ 1 191.073 0.65 + 192.081 C14H10N+ 1 192.0808 1.13 + 193.0888 C14H11N+ 1 193.0886 1.05 + 194.0963 C14H12N+ 1 194.0964 -0.6 + 205.076 C14H9N2+ 1 205.076 0.04 + 206.0839 C14H10N2+ 1 206.0838 0.2 + 207.0923 C14H11N2+ 1 207.0917 3.08 + 210.0912 C14H12NO+ 1 210.0913 -0.62 + 219.0918 C15H11N2+ 1 219.0917 0.48 + 234.1152 C16H14N2+ 1 234.1151 0.02 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 152.0624 8382.3 147 + 165.0701 56880.6 999 + 173.0349 3321.9 58 + 175.0505 7094 124 + 177.0575 7590.7 133 + 178.078 16451.6 288 + 179.073 5622.7 98 + 180.0808 9062.6 159 + 190.0653 18163 318 + 191.0731 16139 283 + 192.081 46787.8 821 + 193.0888 16213.2 284 + 194.0963 11882.7 208 + 205.076 6131.3 107 + 206.0839 5938.2 104 + 207.0923 7669.7 134 + 210.0912 12364.7 217 + 219.0918 11261.1 197 + 234.1152 8491.8 149 +// diff --git a/UFZ/MSBNK-UFZ-WANA2734237762PH.txt b/UFZ/MSBNK-UFZ-WANA2734237762PH.txt new file mode 100644 index 00000000000..5080cf6ad33 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2734237762PH.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-UFZ-WANA2734237762PH +RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Candesartan +CH$NAME: 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H20N6O3 +CH$EXACT_MASS: 440.1596885 +CH$SMILES: CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1 +CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +CH$LINK: CAS 145040-37-5 +CH$LINK: CHEBI 3347 +CH$LINK: KEGG D00522 +CH$LINK: PUBCHEM CID:2541 +CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2445 +CH$LINK: COMPTOX DTXSID0022725 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-455 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.260 min +MS$FOCUSED_ION: BASE_PEAK 441.168 +MS$FOCUSED_ION: PRECURSOR_M/Z 441.167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 29462108 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kf-0910000000-1b715cb47335a5552d87 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 152.0618 C12H8+ 1 152.0621 -1.46 + 165.07 C13H9+ 1 165.0699 0.75 + 173.0339 C9H5N2O2+ 2 173.0346 -3.53 + 175.0495 C9H7N2O2+ 2 175.0502 -4.18 + 177.0574 C13H7N+ 1 177.0573 0.65 + 178.078 C14H10+ 1 178.0777 1.66 + 179.0729 C13H9N+ 1 179.073 -0.38 + 180.0808 C13H10N+ 1 180.0808 -0.03 + 190.0651 C14H8N+ 1 190.0651 0.09 + 191.0454 C9H7N2O3+ 1 191.0451 1.45 + 191.0731 C14H9N+ 1 191.073 0.97 + 192.0809 C14H10N+ 1 192.0808 0.57 + 193.0888 C14H11N+ 1 193.0886 1.29 + 194.0964 C14H12N+ 1 194.0964 -0.2 + 205.0761 C14H9N2+ 1 205.076 0.19 + 206.0845 C14H10N2+ 1 206.0838 3.16 + 210.0914 C14H12NO+ 1 210.0913 0.47 + 219.0925 C15H11N2+ 1 219.0917 3.61 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 152.0618 7417.1 199 + 165.07 37119 999 + 173.0339 2398.7 64 + 175.0495 2046 55 + 177.0574 6521.1 175 + 178.078 9148 246 + 179.0729 2602.2 70 + 180.0808 5674.3 152 + 190.0651 14220.2 382 + 191.0454 2775.1 74 + 191.0731 9280.4 249 + 192.0809 21567.5 580 + 193.0888 7603.8 204 + 194.0964 3931.9 105 + 205.0761 6529 175 + 206.0845 2369.6 63 + 210.0914 3120.1 83 + 219.0925 5609.4 150 +// diff --git a/UFZ/MSBNK-UFZ-WANA273425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA273425AF82PH.txt new file mode 100644 index 00000000000..efde712be4e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA273425AF82PH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA273425AF82PH +RECORD_TITLE: Candesartan; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Candesartan +CH$NAME: 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H20N6O3 +CH$EXACT_MASS: 440.1596885 +CH$SMILES: CCOC1=NC2=CC=CC(C(O)=O)=C2N1CC1=CC=C(C=C1)C1=CC=CC=C1C1=NN=NN1 +CH$IUPAC: InChI=1S/C24H20N6O3/c1-2-33-24-25-20-9-5-8-19(23(31)32)21(20)30(24)14-15-10-12-16(13-11-15)17-6-3-4-7-18(17)22-26-28-29-27-22/h3-13H,2,14H2,1H3,(H,31,32)(H,26,27,28,29) +CH$LINK: CAS 145040-37-5 +CH$LINK: CHEBI 3347 +CH$LINK: KEGG D00522 +CH$LINK: PUBCHEM CID:2541 +CH$LINK: INCHIKEY HTQMVQVXFRQIKW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2445 +CH$LINK: COMPTOX DTXSID0022725 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-455 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.260 min +MS$FOCUSED_ION: BASE_PEAK 441.168 +MS$FOCUSED_ION: PRECURSOR_M/Z 441.167 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 29462108 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014l-0910000000-6c4a56cb201e731ef8f0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 152.062 C12H8+ 1 152.0621 -0.25 + 165.07 C13H9+ 1 165.0699 0.47 + 177.0574 C13H7N+ 1 177.0573 0.48 + 178.0778 C14H10+ 1 178.0777 0.63 + 179.073 C13H9N+ 1 179.073 0.22 + 180.0809 C13H10N+ 1 180.0808 0.64 + 190.0652 C14H8N+ 1 190.0651 0.57 + 191.0458 C9H7N2O3+ 1 191.0451 3.69 + 191.0732 C14H9N+ 1 191.073 1.29 + 192.0808 C14H10N+ 1 192.0808 -0.06 + 193.0888 C14H11N+ 1 193.0886 1.29 + 205.0765 C14H9N2+ 1 205.076 2.12 + 206.0837 C14H10N2+ 1 206.0838 -0.62 + 207.0917 C14H11N2+ 1 207.0917 0.2 + 219.0918 C15H11N2+ 1 219.0917 0.48 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 152.062 8022.3 265 + 165.07 30242.6 999 + 177.0574 6059.5 200 + 178.0778 5958.4 196 + 179.073 2442.6 80 + 180.0809 3633.6 120 + 190.0652 13800.5 455 + 191.0458 1645.2 54 + 191.0732 6503.1 214 + 192.0808 11528.3 380 + 193.0888 3418.2 112 + 205.0765 5850.5 193 + 206.0837 1422.8 47 + 207.0917 1249.4 41 + 219.0918 3610.2 119 +// diff --git a/UFZ/MSBNK-UFZ-WANA278511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA278511C9CFPH.txt new file mode 100644 index 00000000000..5dd1b67e75e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA278511C9CFPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA278511C9CFPH +RECORD_TITLE: 4-Methylmorpholine-N-oxide; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Methylmorpholine-N-oxide +CH$NAME: 4-Methylmorpholine N-oxide +CH$NAME: 4-methyl-4-oxidomorpholin-4-ium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H11NO2 +CH$EXACT_MASS: 117.078978592 +CH$SMILES: C[N+]1([O-])CCOCC1 +CH$IUPAC: InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3 +CH$LINK: CAS 7529-22-8 +CH$LINK: CHEBI 52093 +CH$LINK: PUBCHEM CID:82029 +CH$LINK: INCHIKEY LFTLOKWAGJYHHR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 74032 +CH$LINK: COMPTOX DTXSID3029287 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-130 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.477 min +MS$FOCUSED_ION: BASE_PEAK 186.2222 +MS$FOCUSED_ION: PRECURSOR_M/Z 118.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5905803 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-d1416303e48d856c2eb5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0729 C4H9N+ 1 71.073 -0.15 + 100.0758 C5H10NO+ 1 100.0757 1.41 + 101.0836 C5H11NO+ 1 101.0835 1.31 + 118.0864 C5H12NO2+ 1 118.0863 1.21 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 71.0729 6699.8 7 + 100.0758 23352.7 27 + 101.0836 87248.8 103 + 118.0864 845576.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA278513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA278513D9F1PH.txt new file mode 100644 index 00000000000..371ecf3ac14 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA278513D9F1PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA278513D9F1PH +RECORD_TITLE: 4-Methylmorpholine-N-oxide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Methylmorpholine-N-oxide +CH$NAME: 4-Methylmorpholine N-oxide +CH$NAME: 4-methyl-4-oxidomorpholin-4-ium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H11NO2 +CH$EXACT_MASS: 117.078978592 +CH$SMILES: C[N+]1([O-])CCOCC1 +CH$IUPAC: InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3 +CH$LINK: CAS 7529-22-8 +CH$LINK: CHEBI 52093 +CH$LINK: PUBCHEM CID:82029 +CH$LINK: INCHIKEY LFTLOKWAGJYHHR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 74032 +CH$LINK: COMPTOX DTXSID3029287 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-130 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.477 min +MS$FOCUSED_ION: BASE_PEAK 186.2222 +MS$FOCUSED_ION: PRECURSOR_M/Z 118.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5905803 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-31840f87a9669e5c5076 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0731 C4H9N+ 1 71.073 1.68 + 100.076 C5H10NO+ 1 100.0757 3.4 + 101.0838 C5H11NO+ 1 101.0835 3.13 + 118.0866 C5H12NO2+ 1 118.0863 3.08 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 71.0731 15441.9 24 + 100.076 43015.9 68 + 101.0838 183163.8 292 + 118.0866 626114.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2785155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2785155BE0PH.txt new file mode 100644 index 00000000000..11113861d4c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2785155BE0PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA2785155BE0PH +RECORD_TITLE: 4-Methylmorpholine-N-oxide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Methylmorpholine-N-oxide +CH$NAME: 4-Methylmorpholine N-oxide +CH$NAME: 4-methyl-4-oxidomorpholin-4-ium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H11NO2 +CH$EXACT_MASS: 117.078978592 +CH$SMILES: C[N+]1([O-])CCOCC1 +CH$IUPAC: InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3 +CH$LINK: CAS 7529-22-8 +CH$LINK: CHEBI 52093 +CH$LINK: PUBCHEM CID:82029 +CH$LINK: INCHIKEY LFTLOKWAGJYHHR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 74032 +CH$LINK: COMPTOX DTXSID3029287 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-130 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.477 min +MS$FOCUSED_ION: BASE_PEAK 186.2222 +MS$FOCUSED_ION: PRECURSOR_M/Z 118.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5905803 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0gb9-0900000000-924854618694a7e57f81 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0732 C4H9N+ 1 71.073 3.5 + 101.084 C5H11NO+ 1 101.0835 4.63 + 118.0868 C5H12NO2+ 1 118.0863 4.63 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 71.0732 27801 62 + 101.084 282330.1 638 + 118.0868 441686.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2785213166PH.txt b/UFZ/MSBNK-UFZ-WANA2785213166PH.txt new file mode 100644 index 00000000000..d3449c9f3b9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2785213166PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA2785213166PH +RECORD_TITLE: 4-Methylmorpholine-N-oxide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Methylmorpholine-N-oxide +CH$NAME: 4-Methylmorpholine N-oxide +CH$NAME: 4-methyl-4-oxidomorpholin-4-ium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H11NO2 +CH$EXACT_MASS: 117.078978592 +CH$SMILES: C[N+]1([O-])CCOCC1 +CH$IUPAC: InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3 +CH$LINK: CAS 7529-22-8 +CH$LINK: CHEBI 52093 +CH$LINK: PUBCHEM CID:82029 +CH$LINK: INCHIKEY LFTLOKWAGJYHHR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 74032 +CH$LINK: COMPTOX DTXSID3029287 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-130 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.469 min +MS$FOCUSED_ION: BASE_PEAK 139.1234 +MS$FOCUSED_ION: PRECURSOR_M/Z 118.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6144552.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0uxr-0900000000-e997ded86f1d986d7b07 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0652 C4H8N+ 1 70.0651 1.53 + 71.0729 C4H9N+ 1 71.073 -1.24 + 86.0599 C4H8NO+ 1 86.06 -1.82 + 100.0758 C5H10NO+ 1 100.0757 0.67 + 101.0835 C5H11NO+ 1 101.0835 0.13 + 118.0863 C5H12NO2+ 1 118.0863 0.31 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 70.0652 1377.8 3 + 71.0729 61959.1 151 + 86.0599 1977.5 4 + 100.0758 111768.8 273 + 101.0835 408163.4 999 + 118.0863 337085.1 825 +// diff --git a/UFZ/MSBNK-UFZ-WANA2785237762PH.txt b/UFZ/MSBNK-UFZ-WANA2785237762PH.txt new file mode 100644 index 00000000000..7a8352a6c88 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2785237762PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA2785237762PH +RECORD_TITLE: 4-Methylmorpholine-N-oxide; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Methylmorpholine-N-oxide +CH$NAME: 4-Methylmorpholine N-oxide +CH$NAME: 4-methyl-4-oxidomorpholin-4-ium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H11NO2 +CH$EXACT_MASS: 117.078978592 +CH$SMILES: C[N+]1([O-])CCOCC1 +CH$IUPAC: InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3 +CH$LINK: CAS 7529-22-8 +CH$LINK: CHEBI 52093 +CH$LINK: PUBCHEM CID:82029 +CH$LINK: INCHIKEY LFTLOKWAGJYHHR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 74032 +CH$LINK: COMPTOX DTXSID3029287 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-130 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.469 min +MS$FOCUSED_ION: BASE_PEAK 139.1234 +MS$FOCUSED_ION: PRECURSOR_M/Z 118.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6144552.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-1900000000-45f8192832e39c8bd6c6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.75 + 58.0412 C3H6O+ 1 58.0413 -1.85 + 58.0649 C3H8N+ 1 58.0651 -3.06 + 70.0651 C4H8N+ 1 70.0651 -0.86 + 71.0729 C4H9N+ 1 71.073 -0.16 + 86.0603 C4H8NO+ 1 86.06 2.7 + 100.0759 C5H10NO+ 1 100.0757 2.05 + 101.0837 C5H11NO+ 1 101.0835 1.34 + 118.0864 C5H12NO2+ 1 118.0863 1.54 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 56.0494 1914.3 4 + 58.0412 2432.2 5 + 58.0649 2481.2 5 + 70.0651 3094.3 7 + 71.0729 93203.2 223 + 86.0603 2490.1 5 + 100.0759 126454.3 303 + 101.0837 416915.4 999 + 118.0864 194706.1 466 +// diff --git a/UFZ/MSBNK-UFZ-WANA278525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA278525AF82PH.txt new file mode 100644 index 00000000000..e84c16eb5c8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA278525AF82PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA278525AF82PH +RECORD_TITLE: 4-Methylmorpholine-N-oxide; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Methylmorpholine-N-oxide +CH$NAME: 4-Methylmorpholine N-oxide +CH$NAME: 4-methyl-4-oxidomorpholin-4-ium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H11NO2 +CH$EXACT_MASS: 117.078978592 +CH$SMILES: C[N+]1([O-])CCOCC1 +CH$IUPAC: InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3 +CH$LINK: CAS 7529-22-8 +CH$LINK: CHEBI 52093 +CH$LINK: PUBCHEM CID:82029 +CH$LINK: INCHIKEY LFTLOKWAGJYHHR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 74032 +CH$LINK: COMPTOX DTXSID3029287 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-130 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.469 min +MS$FOCUSED_ION: BASE_PEAK 139.1234 +MS$FOCUSED_ION: PRECURSOR_M/Z 118.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6144552.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-2900000000-5ab24f52c0b66df2fd48 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.62 + 58.0412 C3H6O+ 1 58.0413 -1.45 + 58.0651 C3H8N+ 1 58.0651 -0.63 + 70.0653 C4H8N+ 1 70.0651 2.84 + 71.0731 C4H9N+ 1 71.073 2.2 + 86.0603 C4H8NO+ 1 86.06 3.5 + 100.0761 C5H10NO+ 1 100.0757 4.03 + 101.0839 C5H11NO+ 1 101.0835 3.46 + 118.0867 C5H12NO2+ 1 118.0863 3.74 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 56.0494 3204.1 9 + 58.0412 1772.7 5 + 58.0651 3845.3 11 + 70.0653 3817.3 11 + 71.0731 113298.5 346 + 86.0603 3563.5 10 + 100.0761 121859.5 372 + 101.0839 326420.3 999 + 118.0867 99287.4 303 +// diff --git a/UFZ/MSBNK-UFZ-WANA280901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA280901AD6CPH.txt new file mode 100644 index 00000000000..50c8c363c9c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA280901AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA280901AD6CPH +RECORD_TITLE: 11-Ketotestosterone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 11-Ketotestosterone +CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H26O3 +CH$EXACT_MASS: 302.188194692 +CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O +CH$IUPAC: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16-,17+,18-,19-/m0/s1 +CH$LINK: CAS 564-35-2 +CH$LINK: CHEBI 34133 +CH$LINK: KEGG C14256 +CH$LINK: PUBCHEM CID:5282365 +CH$LINK: INCHIKEY WTPMRQZHJLJSBO-XQALERBDSA-N +CH$LINK: CHEMSPIDER 4445528 +CH$LINK: COMPTOX DTXSID8036499 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.898 min +MS$FOCUSED_ION: BASE_PEAK 116.9859 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2999005.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0009000000-437e4419734bf627d703 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 303.1946 C19H27O3+ 1 303.1955 -2.95 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 303.1946 991423.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA280903B085PH.txt b/UFZ/MSBNK-UFZ-WANA280903B085PH.txt new file mode 100644 index 00000000000..8971ae00544 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA280903B085PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA280903B085PH +RECORD_TITLE: 11-Ketotestosterone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 11-Ketotestosterone +CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H26O3 +CH$EXACT_MASS: 302.188194692 +CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O +CH$IUPAC: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16-,17+,18-,19-/m0/s1 +CH$LINK: CAS 564-35-2 +CH$LINK: CHEBI 34133 +CH$LINK: KEGG C14256 +CH$LINK: PUBCHEM CID:5282365 +CH$LINK: INCHIKEY WTPMRQZHJLJSBO-XQALERBDSA-N +CH$LINK: CHEMSPIDER 4445528 +CH$LINK: COMPTOX DTXSID8036499 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.898 min +MS$FOCUSED_ION: BASE_PEAK 116.9859 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2999005.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0009000000-445b4261cdf47feec2db +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0647 C8H9O+ 1 121.0648 -0.66 + 147.0809 C10H11O+ 1 147.0804 3.34 + 267.174 C19H23O+ 1 267.1743 -1.35 + 285.1845 C19H25O2+ 1 285.1849 -1.41 + 303.1947 C19H27O3+ 1 303.1955 -2.45 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 121.0647 13224.6 3 + 147.0809 4518.8 1 + 267.174 23300.8 6 + 285.1845 17454.4 4 + 303.1947 3606482 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA280905070APH.txt b/UFZ/MSBNK-UFZ-WANA280905070APH.txt new file mode 100644 index 00000000000..4a9592ffc01 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA280905070APH.txt @@ -0,0 +1,162 @@ +ACCESSION: MSBNK-UFZ-WANA280905070APH +RECORD_TITLE: 11-Ketotestosterone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 11-Ketotestosterone +CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H26O3 +CH$EXACT_MASS: 302.188194692 +CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O +CH$IUPAC: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16-,17+,18-,19-/m0/s1 +CH$LINK: CAS 564-35-2 +CH$LINK: CHEBI 34133 +CH$LINK: KEGG C14256 +CH$LINK: PUBCHEM CID:5282365 +CH$LINK: INCHIKEY WTPMRQZHJLJSBO-XQALERBDSA-N +CH$LINK: CHEMSPIDER 4445528 +CH$LINK: COMPTOX DTXSID8036499 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.898 min +MS$FOCUSED_ION: BASE_PEAK 116.9859 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2999005.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0129000000-06ac160786dc1d414dc2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0696 C6H9+ 1 81.0699 -3.53 + 93.0696 C7H9+ 1 93.0699 -3.1 + 95.0853 C7H11+ 1 95.0855 -1.88 + 97.0645 C6H9O+ 1 97.0648 -3.14 + 105.0698 C8H9+ 1 105.0699 -1.03 + 107.0852 C8H11+ 1 107.0855 -2.78 + 109.0644 C7H9O+ 1 109.0648 -3.77 + 119.0853 C9H11+ 1 119.0855 -2.1 + 121.0645 C8H9O+ 1 121.0648 -2.3 + 123.0802 C8H11O+ 1 123.0804 -1.94 + 131.0852 C10H11+ 1 131.0855 -2.42 + 133.1008 C10H13+ 1 133.1012 -2.96 + 135.0801 C9H11O+ 1 135.0804 -2.52 + 137.0957 C9H13O+ 1 137.0961 -2.5 + 145.101 C11H13+ 1 145.1012 -1.49 + 147.0801 C10H11O+ 1 147.0804 -2.27 + 147.1164 C11H15+ 1 147.1168 -3.05 + 151.1115 C10H15O+ 1 151.1117 -1.35 + 157.1007 C12H13+ 1 157.1012 -3.23 + 159.0802 C11H11O+ 1 159.0804 -1.51 + 159.1165 C12H15+ 1 159.1168 -2.14 + 161.0957 C11H13O+ 1 161.0961 -2.34 + 163.1111 C11H15O+ 1 163.1117 -3.81 + 167.1066 C10H15O2+ 1 167.1067 -0.35 + 169.1004 C13H13+ 1 169.1012 -4.85 + 171.0801 C12H11O+ 1 171.0804 -1.78 + 171.1165 C13H15+ 1 171.1168 -2 + 173.0955 C12H13O+ 1 173.0961 -3.24 + 175.1116 C12H15O+ 1 175.1117 -0.74 + 177.1272 C12H17O+ 1 177.1274 -0.98 + 183.1166 C14H15+ 1 183.1168 -1.47 + 185.0954 C13H13O+ 1 185.0961 -3.77 + 185.1324 C14H17+ 1 185.1325 -0.19 + 187.1115 C13H15O+ 1 187.1117 -1.19 + 189.1267 C13H17O+ 1 189.1274 -3.74 + 199.1109 C14H15O+ 1 199.1117 -4.1 + 201.1272 C14H17O+ 1 201.1274 -1.16 + 203.1424 C14H19O+ 1 203.143 -3 + 209.1329 C16H17+ 1 209.1325 1.79 + 211.1112 C15H15O+ 1 211.1117 -2.35 + 213.1273 C15H17O+ 1 213.1274 -0.52 + 221.1535 C14H21O2+ 1 221.1536 -0.5 + 223.1474 C17H19+ 1 223.1481 -3.03 + 225.1267 C16H17O+ 1 225.1274 -3.23 + 225.1631 C17H21+ 1 225.1638 -3.2 + 227.1426 C16H19O+ 1 227.143 -1.84 + 233.1525 C15H21O2+ 1 233.1536 -4.6 + 239.1429 C17H19O+ 1 239.143 -0.68 + 239.1791 C18H23+ 1 239.1794 -1.17 + 241.158 C17H21O+ 1 241.1587 -2.82 + 243.174 C17H23O+ 1 243.1743 -1.29 + 245.1529 C16H21O2+ 1 245.1536 -2.72 + 249.163 C19H21+ 1 249.1638 -3.22 + 257.1899 C18H25O+ 1 257.19 -0.53 + 259.1687 C17H23O2+ 1 259.1693 -2.13 + 267.1738 C19H23O+ 1 267.1743 -2.04 + 285.1842 C19H25O2+ 1 285.1849 -2.37 + 303.1947 C19H27O3+ 1 303.1955 -2.55 +PK$NUM_PEAK: 58 +PK$PEAK: m/z int. rel.int. + 81.0696 16878.5 3 + 93.0696 12606.7 2 + 95.0853 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+ 245.1529 24848.2 5 + 249.163 30487.3 7 + 257.1899 26806.8 6 + 259.1687 122057.2 28 + 267.1738 252885.3 59 + 285.1842 162758.7 38 + 303.1947 4272068.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA280911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA280911C9CFPH.txt new file mode 100644 index 00000000000..bddba7496e1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA280911C9CFPH.txt @@ -0,0 +1,256 @@ +ACCESSION: MSBNK-UFZ-WANA280911C9CFPH +RECORD_TITLE: 11-Ketotestosterone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 11-Ketotestosterone +CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H26O3 +CH$EXACT_MASS: 302.188194692 +CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O +CH$IUPAC: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16-,17+,18-,19-/m0/s1 +CH$LINK: CAS 564-35-2 +CH$LINK: CHEBI 34133 +CH$LINK: KEGG C14256 +CH$LINK: PUBCHEM CID:5282365 +CH$LINK: INCHIKEY WTPMRQZHJLJSBO-XQALERBDSA-N +CH$LINK: CHEMSPIDER 4445528 +CH$LINK: COMPTOX DTXSID8036499 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 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Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 11-Ketotestosterone +CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H26O3 +CH$EXACT_MASS: 302.188194692 +CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O +CH$IUPAC: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16-,17+,18-,19-/m0/s1 +CH$LINK: CAS 564-35-2 +CH$LINK: CHEBI 34133 +CH$LINK: KEGG C14256 +CH$LINK: PUBCHEM CID:5282365 +CH$LINK: INCHIKEY WTPMRQZHJLJSBO-XQALERBDSA-N +CH$LINK: CHEMSPIDER 4445528 +CH$LINK: COMPTOX DTXSID8036499 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.898 min +MS$FOCUSED_ION: BASE_PEAK 116.9858 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2399427 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05fs-1940000000-5e8a0aac13d75f4c98e4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.054 C5H7+ 1 67.0542 -3.84 + 69.0332 C4H5O+ 1 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Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 11-Ketotestosterone +CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H26O3 +CH$EXACT_MASS: 302.188194692 +CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O +CH$IUPAC: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16-,17+,18-,19-/m0/s1 +CH$LINK: CAS 564-35-2 +CH$LINK: CHEBI 34133 +CH$LINK: KEGG C14256 +CH$LINK: PUBCHEM CID:5282365 +CH$LINK: INCHIKEY WTPMRQZHJLJSBO-XQALERBDSA-N +CH$LINK: CHEMSPIDER 4445528 +CH$LINK: COMPTOX DTXSID8036499 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.898 min +MS$FOCUSED_ION: BASE_PEAK 116.9858 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2399427 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05fs-2920000000-02271fc9dbe38ab9b063 +PK$ANNOTATION: m/z tentative_formula formula_count 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Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 11-Ketotestosterone +CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H26O3 +CH$EXACT_MASS: 302.188194692 +CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O +CH$IUPAC: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16-,17+,18-,19-/m0/s1 +CH$LINK: CAS 564-35-2 +CH$LINK: CHEBI 34133 +CH$LINK: KEGG C14256 +CH$LINK: PUBCHEM CID:5282365 +CH$LINK: INCHIKEY WTPMRQZHJLJSBO-XQALERBDSA-N +CH$LINK: CHEMSPIDER 4445528 +CH$LINK: COMPTOX DTXSID8036499 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI 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241.1582 39102 122 + 242.1671 6886.6 21 + 243.1746 2218.5 6 + 244.1453 37427 116 + 245.1547 5866.5 18 + 249.1639 1385.5 4 + 259.1687 69851.8 218 + 267.1734 3542.5 11 + 285.1843 2824.4 8 +// diff --git a/UFZ/MSBNK-UFZ-WANA2809237762PH.txt b/UFZ/MSBNK-UFZ-WANA2809237762PH.txt new file mode 100644 index 00000000000..231654ccce7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2809237762PH.txt @@ -0,0 +1,290 @@ +ACCESSION: MSBNK-UFZ-WANA2809237762PH +RECORD_TITLE: 11-Ketotestosterone; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 11-Ketotestosterone +CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H26O3 +CH$EXACT_MASS: 302.188194692 +CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O +CH$IUPAC: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16-,17+,18-,19-/m0/s1 +CH$LINK: CAS 564-35-2 +CH$LINK: CHEBI 34133 +CH$LINK: KEGG C14256 +CH$LINK: PUBCHEM CID:5282365 +CH$LINK: INCHIKEY WTPMRQZHJLJSBO-XQALERBDSA-N +CH$LINK: CHEMSPIDER 4445528 +CH$LINK: COMPTOX DTXSID8036499 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.901 min +MS$FOCUSED_ION: BASE_PEAK 303.1955 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4181037.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05gm-3900000000-41fb38d223e240c4159d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0539 C5H7+ 1 67.0542 -4.52 + 69.0332 C4H5O+ 1 69.0335 -4.27 + 69.0696 C5H9+ 1 69.0699 -4.28 + 71.0489 C4H7O+ 1 71.0491 -3.52 + 77.0384 C6H5+ 1 77.0386 -1.8 + 79.054 C6H7+ 1 79.0542 -2.87 + 81.0697 C6H9+ 1 81.0699 -2.76 + 83.0489 C5H7O+ 1 83.0491 -2.85 + 85.0646 C5H9O+ 1 85.0648 -2.59 + 91.054 C7H7+ 1 91.0542 -2.16 + 93.0697 C7H9+ 1 93.0699 -2.05 + 95.049 C6H7O+ 1 95.0491 -1.77 + 95.0853 C7H11+ 1 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6831.8 9 + 197.132 35147.5 47 + 198.103 4750.5 6 + 199.1114 21305.2 28 + 199.1479 35865.9 48 + 201.127 35739.4 48 + 202.1349 7753.2 10 + 203.1428 18441.4 24 + 207.1164 6232.2 8 + 208.1251 9579.9 12 + 209.1323 12679.3 17 + 211.1117 10902.8 14 + 212.1188 6030.5 8 + 213.1271 14401.9 19 + 213.1633 8552.3 11 + 217.1579 4812.9 6 + 223.1474 16109.4 21 + 225.127 5203.7 7 + 225.1637 5900.7 7 + 226.1349 20866.2 28 + 227.1427 50003.1 67 + 229.1217 74429.4 100 + 239.1421 4675.8 6 + 241.1583 33434.2 45 + 242.166 11424 15 + 243.1386 5100 6 + 244.1453 99681 134 + 245.1546 8199.4 11 + 259.1686 44064.4 59 +// diff --git a/UFZ/MSBNK-UFZ-WANA280925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA280925AF82PH.txt new file mode 100644 index 00000000000..df814a596e9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA280925AF82PH.txt @@ -0,0 +1,266 @@ +ACCESSION: MSBNK-UFZ-WANA280925AF82PH +RECORD_TITLE: 11-Ketotestosterone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 11-Ketotestosterone +CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H26O3 +CH$EXACT_MASS: 302.188194692 +CH$SMILES: C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2O +CH$IUPAC: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-14,16-17,22H,3-8,10H2,1-2H3/t13-,14-,16-,17+,18-,19-/m0/s1 +CH$LINK: CAS 564-35-2 +CH$LINK: CHEBI 34133 +CH$LINK: KEGG C14256 +CH$LINK: PUBCHEM CID:5282365 +CH$LINK: INCHIKEY WTPMRQZHJLJSBO-XQALERBDSA-N +CH$LINK: CHEMSPIDER 4445528 +CH$LINK: COMPTOX DTXSID8036499 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.901 min +MS$FOCUSED_ION: BASE_PEAK 303.1955 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4181037.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05gl-3900000000-4bccf2eace46031f3a6a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 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C13H15O+ 1 187.1117 -2 + 188.1194 C13H16O+ 1 188.1196 -1.09 + 189.127 C13H17O+ 1 189.1274 -1.81 + 193.1009 C15H13+ 1 193.1012 -1.33 + 194.1089 C15H14+ 1 194.109 -0.53 + 195.1162 C15H15+ 1 195.1168 -3.03 + 197.0961 C14H13O+ 1 197.0961 -0.08 + 197.1323 C15H17+ 1 197.1325 -1.13 + 199.1115 C14H15O+ 1 199.1117 -0.98 + 199.1479 C15H19+ 1 199.1481 -1.33 + 201.1269 C14H17O+ 1 201.1274 -2.25 + 203.1426 C14H19O+ 1 203.143 -2.36 + 208.1238 C16H16+ 1 208.1247 -3.92 + 209.1318 C16H17+ 1 209.1325 -3.31 + 211.1115 C15H15O+ 1 211.1117 -0.99 + 213.1273 C15H17O+ 1 213.1274 -0.25 + 223.1483 C17H19+ 1 223.1481 0.95 + 226.1347 C16H18O+ 1 226.1352 -2.31 + 227.1425 C16H19O+ 1 227.143 -2.42 + 229.1217 C15H17O2+ 1 229.1223 -2.82 + 241.1578 C17H21O+ 1 241.1587 -3.73 + 243.1375 C16H19O2+ 1 243.138 -1.84 + 244.1452 C16H20O2+ 1 244.1458 -2.39 + 245.1535 C16H21O2+ 1 245.1536 -0.38 + 259.169 C17H23O2+ 1 259.1693 -0.85 +PK$NUM_PEAK: 110 +PK$PEAK: m/z int. rel.int. + 67.0539 138807.1 164 + 69.0332 30231.4 35 + 69.0696 94197.8 111 + 71.0489 42134.3 49 + 77.0383 52418.4 62 + 79.054 241701.5 285 + 81.0696 288802.3 341 + 83.0489 140858.2 166 + 85.0645 17384.9 20 + 91.054 348065.7 411 + 93.0697 358893.2 424 + 95.049 69626.4 82 + 95.0853 173014.9 204 + 97.0646 416097.4 492 + 103.054 30920.4 36 + 105.0696 462714.3 547 + 107.0489 48992.7 57 + 107.0852 237138.2 280 + 109.0645 109353.7 129 + 109.1008 21230.7 25 + 111.0802 22671.3 26 + 115.0539 34336.2 40 + 116.0618 17575.9 20 + 117.0696 145071.8 171 + 119.0852 265886.8 314 + 121.0645 844469.4 999 + 121.1009 50468.1 59 + 123.0801 138868 164 + 128.0618 67549.1 79 + 129.0696 119133.8 140 + 130.0775 69758.4 82 + 131.0852 250538.2 296 + 132.0565 16710.8 19 + 133.0644 34695.9 41 + 133.1008 116256.1 137 + 135.08 52278.5 61 + 135.1163 15662.2 18 + 137.0956 13643.7 16 + 141.0695 45411.4 53 + 142.0774 83206.6 98 + 143.0852 161554.1 191 + 145.0645 32680.7 38 + 145.1008 179951 212 + 146.0723 27025.9 31 + 147.0801 123779.2 146 + 147.1166 25520.6 30 + 148.0879 52191.2 61 + 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199.1115 16694.2 19 + 199.1479 16529.2 19 + 201.1269 25277.5 29 + 203.1426 12171.9 14 + 208.1238 9295.4 10 + 209.1318 10820.1 12 + 211.1115 16486 19 + 213.1273 8498.2 10 + 223.1483 7601.6 8 + 226.1347 20700.7 24 + 227.1425 77561.2 91 + 229.1217 152130.4 179 + 241.1578 13944.5 16 + 243.1375 9654.9 11 + 244.1452 82620.7 97 + 245.1535 10316.1 12 + 259.169 9032.9 10 +// diff --git a/UFZ/MSBNK-UFZ-WANA281011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA281011C9CFPH.txt new file mode 100644 index 00000000000..60e3173e28d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA281011C9CFPH.txt @@ -0,0 +1,223 @@ +ACCESSION: MSBNK-UFZ-WANA281011C9CFPH +RECORD_TITLE: 17alpha-Hydroxyprogesterone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 17alpha-Hydroxyprogesterone +CH$NAME: 17Alpha-hydroxy progesterone +CH$NAME: 17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H30O3 +CH$EXACT_MASS: 330.21949482 +CH$SMILES: CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C +CH$IUPAC: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3 +CH$LINK: CAS 68-96-2 +CH$LINK: PUBCHEM CID:521928 +CH$LINK: INCHIKEY DBPWSSGDRRHUNT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 455281 +CH$LINK: COMPTOX DTXSID6040747 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.531 min +MS$FOCUSED_ION: BASE_PEAK 331.2269 +MS$FOCUSED_ION: PRECURSOR_M/Z 331.2268 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 29251834 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052b-5941000000-0901ab25b41eb093886a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0696 C6H9+ 1 81.0699 -3 + 83.0489 C5H7O+ 1 83.0491 -3.34 + 85.0645 C5H9O+ 1 85.0648 -3.6 + 93.0696 C7H9+ 1 93.0699 -2.61 + 95.0853 C7H11+ 1 95.0855 -2.58 + 97.0645 C6H9O+ 1 97.0648 -2.86 + 99.0801 C6H11O+ 1 99.0804 -3.67 + 105.0696 C8H9+ 1 105.0699 -2.68 + 107.0852 C8H11+ 1 107.0855 -3.21 + 109.0644 C7H9O+ 1 109.0648 -3.15 + 111.0799 C7H11O+ 1 111.0804 -4.53 + 119.0853 C9H11+ 1 119.0855 -2 + 121.0644 C8H9O+ 1 121.0648 -3.34 + 121.1008 C9H13+ 1 121.1012 -2.79 + 123.0801 C8H11O+ 1 123.0804 -3.11 + 131.0852 C10H11+ 1 131.0855 -2.77 + 133.1009 C10H13+ 1 133.1012 -2.27 + 135.0799 C9H11O+ 1 135.0804 -3.64 + 135.1164 C10H15+ 1 135.1168 -3.36 + 137.0957 C9H13O+ 1 137.0961 -2.82 + 143.0852 C11H11+ 1 143.0855 -2.48 + 145.1007 C11H13+ 1 145.1012 -3.08 + 147.0805 C10H11O+ 1 147.0804 0.44 + 147.1163 C11H15+ 1 147.1168 -3.46 + 149.0957 C10H13O+ 1 149.0961 -2.64 + 149.132 C11H17+ 1 149.1325 -3.11 + 151.1111 C10H15O+ 1 151.1117 -4.53 + 155.0852 C12H11+ 1 155.0855 -2.16 + 157.101 C12H13+ 1 157.1012 -1.37 + 159.1164 C12H15+ 1 159.1168 -2.99 + 161.0954 C11H13O+ 1 161.0961 -4.14 + 161.132 C12H17+ 1 161.1325 -2.78 + 163.1113 C11H15O+ 1 163.1117 -2.79 + 163.1476 C12H19+ 1 163.1481 -3.03 + 169.1007 C13H13+ 1 169.1012 -2.58 + 171.1162 C13H15+ 1 171.1168 -3.43 + 173.1321 C13H17+ 1 173.1325 -2.23 + 175.1113 C12H15O+ 1 175.1117 -2.32 + 175.1477 C13H19+ 1 175.1481 -2.72 + 177.1269 C12H17O+ 1 177.1274 -2.88 + 181.1008 C14H13+ 1 181.1012 -2.09 + 183.1166 C14H15+ 1 183.1168 -1.29 + 185.1322 C14H17+ 1 185.1325 -1.59 + 187.1111 C13H15O+ 1 187.1117 -3.54 + 187.1476 C14H19+ 1 187.1481 -2.69 + 189.1271 C13H17O+ 1 189.1274 -1.78 + 189.163 C14H21+ 1 189.1638 -3.93 + 191.1427 C13H19O+ 1 191.143 -1.58 + 195.1159 C15H15+ 1 195.1168 -5 + 197.132 C15H17+ 1 197.1325 -2.21 + 199.1477 C15H19+ 1 199.1481 -2.02 + 201.127 C14H17O+ 1 201.1274 -1.93 + 201.1636 C15H21+ 1 201.1638 -0.91 + 203.1427 C14H19O+ 1 203.143 -1.89 + 203.1794 C15H23+ 1 203.1794 -0.28 + 205.1581 C14H21O+ 1 205.1587 -3.03 + 209.1316 C16H17+ 1 209.1325 -4.22 + 211.1477 C16H19+ 1 211.1481 -2.2 + 213.1264 C15H17O+ 1 213.1274 -4.55 + 213.1635 C16H21+ 1 213.1638 -1.51 + 215.1424 C15H19O+ 1 215.143 -2.86 + 217.1581 C15H21O+ 1 217.1587 -2.95 + 223.1476 C17H19+ 1 223.1481 -2.38 + 225.1629 C17H21+ 1 225.1638 -3.97 + 227.1424 C16H19O+ 1 227.143 -2.68 + 227.1786 C17H23+ 1 227.1794 -3.86 + 229.1583 C16H21O+ 1 229.1587 -1.77 + 231.1739 C16H23O+ 1 231.1743 -2 + 235.1476 C18H19+ 1 235.1481 -2.24 + 237.1632 C18H21+ 1 237.1638 -2.53 + 239.1425 C17H19O+ 1 239.143 -2.45 + 241.1579 C17H21O+ 1 241.1587 -3.36 + 243.1736 C17H23O+ 1 243.1743 -3.19 + 245.1895 C17H25O+ 1 245.19 -1.91 + 251.1797 C19H23+ 1 251.1794 1 + 252.187 C19H24+ 1 252.1873 -0.88 + 253.1944 C19H25+ 1 253.1951 -2.73 + 255.1737 C18H23O+ 1 255.1743 -2.42 + 259.1683 C17H23O2+ 1 259.1693 -3.56 + 267.1734 C19H23O+ 1 267.1743 -3.66 + 269.1892 C19H25O+ 1 269.19 -2.94 + 270.1972 C19H26O+ 1 270.1978 -2.3 + 271.2049 C19H27O+ 1 271.2056 -2.91 + 277.1947 C21H25+ 1 277.1951 -1.42 + 285.2199 C20H29O+ 1 285.2213 -4.94 + 289.2154 C19H29O2+ 1 289.2162 -2.72 + 295.2049 C21H27O+ 1 295.2056 -2.57 + 313.2152 C21H29O2+ 1 313.2162 -3.12 + 331.2257 C21H31O3+ 1 331.2268 -3.23 +PK$NUM_PEAK: 89 +PK$PEAK: m/z int. rel.int. + 81.0696 34867.1 14 + 83.0489 109295.5 44 + 85.0645 27937.9 11 + 93.0696 40736.7 16 + 95.0853 81611.5 33 + 97.0645 2438469.2 999 + 99.0801 23604.2 9 + 105.0696 34354.2 14 + 107.0852 48011.4 19 + 109.0644 1981743.6 811 + 111.0799 25662.2 10 + 119.0853 64409.7 26 + 121.0644 44109.4 18 + 121.1008 42936.4 17 + 123.0801 214946.7 88 + 131.0852 26908.8 11 + 133.1009 54395.8 22 + 135.0799 43393.6 17 + 135.1164 44502.2 18 + 137.0957 117085.6 47 + 143.0852 41843.2 17 + 145.1007 143948.8 58 + 147.0805 17540.5 7 + 147.1163 87387.4 35 + 149.0957 52364.8 21 + 149.132 23236.7 9 + 151.1111 23710.9 9 + 155.0852 11048.5 4 + 157.101 53603.1 21 + 159.1164 132793.1 54 + 161.0954 30367.8 12 + 161.132 88494.5 36 + 163.1113 220123.6 90 + 163.1476 27614.3 11 + 169.1007 41373.4 16 + 171.1162 106841.6 43 + 173.1321 107335.9 43 + 175.1113 80331.9 32 + 175.1477 99832.6 40 + 177.1269 157960.2 64 + 181.1008 13294.7 5 + 183.1166 36125.1 14 + 185.1322 80268.6 32 + 187.1111 34943 14 + 187.1476 83678.5 34 + 189.1271 60371.6 24 + 189.163 22410.8 9 + 191.1427 42570 17 + 195.1159 24024.6 9 + 197.132 56025.2 22 + 199.1477 94239.3 38 + 201.127 26315.1 10 + 201.1636 13550.3 5 + 203.1427 65096.4 26 + 203.1794 9747.5 3 + 205.1581 126895.1 51 + 209.1316 19253.2 7 + 211.1477 83262 34 + 213.1264 22077.2 9 + 213.1635 99498.3 40 + 215.1424 41273.2 16 + 217.1581 94273.2 38 + 223.1476 19540.5 8 + 225.1629 42338.9 17 + 227.1424 17252.8 7 + 227.1786 27695.8 11 + 229.1583 62474.2 25 + 231.1739 58334.7 23 + 235.1476 17731.2 7 + 237.1632 59070.7 24 + 239.1425 19486.7 7 + 241.1579 35729.3 14 + 243.1736 41161 16 + 245.1895 20813.9 8 + 251.1797 29782.7 12 + 252.187 16198.2 6 + 253.1944 333451.6 136 + 255.1737 84797.6 34 + 259.1683 32115.1 13 + 267.1734 20713.8 8 + 269.1892 72894 29 + 270.1972 32959.9 13 + 271.2049 368364.7 150 + 277.1947 74362.6 30 + 285.2199 16773.8 6 + 289.2154 33486.1 13 + 295.2049 297713.3 121 + 313.2152 412889.6 169 + 331.2257 646236.7 264 +// diff --git a/UFZ/MSBNK-UFZ-WANA281013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA281013D9F1PH.txt new file mode 100644 index 00000000000..533bb5ad044 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA281013D9F1PH.txt @@ -0,0 +1,233 @@ +ACCESSION: MSBNK-UFZ-WANA281013D9F1PH +RECORD_TITLE: 17alpha-Hydroxyprogesterone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 17alpha-Hydroxyprogesterone +CH$NAME: 17Alpha-hydroxy progesterone +CH$NAME: 17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H30O3 +CH$EXACT_MASS: 330.21949482 +CH$SMILES: CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C +CH$IUPAC: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3 +CH$LINK: CAS 68-96-2 +CH$LINK: PUBCHEM CID:521928 +CH$LINK: INCHIKEY DBPWSSGDRRHUNT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 455281 +CH$LINK: COMPTOX DTXSID6040747 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.531 min +MS$FOCUSED_ION: BASE_PEAK 331.2269 +MS$FOCUSED_ION: PRECURSOR_M/Z 331.2268 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 29251834 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052b-4920000000-063fc51a85a06b730b1b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.054 C6H7+ 1 79.0542 -2.63 + 81.0697 C6H9+ 1 81.0699 -2.62 + 83.049 C5H7O+ 1 83.0491 -2.06 + 85.0646 C5H9O+ 1 85.0648 -2.44 + 87.0439 C4H7O2+ 1 87.0441 -2.27 + 91.0541 C7H7+ 1 91.0542 -1.48 + 93.0698 C7H9+ 1 93.0699 -1.22 + 95.0491 C6H7O+ 1 95.0491 -0.01 + 95.0854 C7H11+ 1 95.0855 -1.62 + 97.0646 C6H9O+ 1 97.0648 -1.68 + 99.0803 C6H11O+ 1 99.0804 -1.06 + 105.0697 C8H9+ 1 105.0699 -1.59 + 107.0853 C8H11+ 1 107.0855 -2.14 + 109.0646 C7H9O+ 1 109.0648 -1.96 + 111.0802 C7H11O+ 1 111.0804 -2.61 + 117.0698 C9H9+ 1 117.0699 -0.93 + 119.0853 C9H11+ 1 119.0855 -2.06 + 121.0645 C8H9O+ 1 121.0648 -2.15 + 121.1009 C9H13+ 1 121.1012 -2.09 + 123.0802 C8H11O+ 1 123.0804 -2 + 131.0853 C10H11+ 1 131.0855 -1.6 + 133.101 C10H13+ 1 133.1012 -1.69 + 135.0803 C9H11O+ 1 135.0804 -1.27 + 135.1165 C10H15+ 1 135.1168 -2.23 + 137.0958 C9H13O+ 1 137.0961 -1.93 + 143.0853 C11H11+ 1 143.0855 -1.41 + 145.1009 C11H13+ 1 145.1012 -1.82 + 147.0803 C10H11O+ 1 147.0804 -1.01 + 147.1165 C11H15+ 1 147.1168 -1.9 + 149.096 C10H13O+ 1 149.0961 -0.9 + 149.1323 C11H17+ 1 149.1325 -1.06 + 151.1113 C10H15O+ 1 151.1117 -2.72 + 155.0852 C12H11+ 1 155.0855 -2.06 + 157.1009 C12H13+ 1 157.1012 -1.56 + 159.1166 C12H15+ 1 159.1168 -1.55 + 161.0957 C11H13O+ 1 161.0961 -2.44 + 161.1323 C12H17+ 1 161.1325 -1.36 + 163.1115 C11H15O+ 1 163.1117 -1.76 + 163.1479 C12H19+ 1 163.1481 -1.44 + 169.1009 C13H13+ 1 169.1012 -1.49 + 171.1165 C13H15+ 1 171.1168 -1.74 + 173.1322 C13H17+ 1 173.1325 -1.79 + 175.1115 C12H15O+ 1 175.1117 -1.36 + 175.1479 C13H19+ 1 175.1481 -1.5 + 177.1271 C12H17O+ 1 177.1274 -1.68 + 181.1011 C14H13+ 1 181.1012 -0.15 + 183.1165 C14H15+ 1 183.1168 -2.04 + 185.1322 C14H17+ 1 185.1325 -1.75 + 187.1114 C13H15O+ 1 187.1117 -2.07 + 187.1479 C14H19+ 1 187.1481 -1.14 + 189.127 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63351.2 33 + 215.1428 18282.5 9 + 217.1586 33152 17 + 223.1478 12313.6 6 + 225.1636 28355.9 15 + 227.143 11847.4 6 + 227.1791 14727.7 7 + 229.1582 20576.8 10 + 231.1743 14059.7 7 + 235.1472 7906.8 4 + 237.1633 37295.2 19 + 239.1428 8477 4 + 241.1583 21668.8 11 + 243.174 17829.1 9 + 245.1899 5424.9 2 + 251.1793 24681.6 13 + 252.1866 16758.5 8 + 253.158 9073.2 4 + 253.1948 138790 73 + 255.1739 44469.3 23 + 259.1696 10263.8 5 + 267.1733 7231.6 3 + 267.2096 8392.1 4 + 269.1894 27460.3 14 + 270.1981 23991.3 12 + 271.2054 111708.5 59 + 277.1945 20201 10 + 289.2158 5956.8 3 + 295.2053 75310.8 40 + 313.2152 61342.6 32 + 331.2263 36018.1 19 +// diff --git a/UFZ/MSBNK-UFZ-WANA2810155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2810155BE0PH.txt new file mode 100644 index 00000000000..90981e6c187 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2810155BE0PH.txt @@ -0,0 +1,205 @@ +ACCESSION: MSBNK-UFZ-WANA2810155BE0PH +RECORD_TITLE: 17alpha-Hydroxyprogesterone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 17alpha-Hydroxyprogesterone +CH$NAME: 17Alpha-hydroxy progesterone +CH$NAME: 17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H30O3 +CH$EXACT_MASS: 330.21949482 +CH$SMILES: CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C +CH$IUPAC: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3 +CH$LINK: CAS 68-96-2 +CH$LINK: PUBCHEM CID:521928 +CH$LINK: INCHIKEY DBPWSSGDRRHUNT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 455281 +CH$LINK: COMPTOX DTXSID6040747 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.531 min +MS$FOCUSED_ION: BASE_PEAK 331.2269 +MS$FOCUSED_ION: PRECURSOR_M/Z 331.2268 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 29251834 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4j-4900000000-099949ead0bc0cb645dd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.054 C6H7+ 1 79.0542 -3.21 + 81.0696 C6H9+ 1 81.0699 -3 + 83.0489 C5H7O+ 1 83.0491 -2.98 + 85.0647 C5H9O+ 1 85.0648 -0.73 + 87.0439 C4H7O2+ 1 87.0441 -2.36 + 91.0541 C7H7+ 1 91.0542 -1.48 + 93.0697 C7H9+ 1 93.0699 -2.36 + 95.049 C6H7O+ 1 95.0491 -1.05 + 95.0853 C7H11+ 1 95.0855 -2.34 + 97.0645 C6H9O+ 1 97.0648 -2.63 + 99.0801 C6H11O+ 1 99.0804 -2.98 + 105.0696 C8H9+ 1 105.0699 -2.6 + 107.0852 C8H11+ 1 107.0855 -2.71 + 109.0645 C7H9O+ 1 109.0648 -2.94 + 111.0802 C7H11O+ 1 111.0804 -2.61 + 117.0694 C9H9+ 1 117.0699 -3.86 + 119.0852 C9H11+ 1 119.0855 -3.02 + 121.0645 C8H9O+ 1 121.0648 -2.59 + 121.1009 C9H13+ 1 121.1012 -2.53 + 123.0801 C8H11O+ 1 123.0804 -3.05 + 131.0852 C10H11+ 1 131.0855 -2.77 + 133.1008 C10H13+ 1 133.1012 -2.5 + 135.0801 C9H11O+ 1 135.0804 -2.85 + 135.1165 C10H15+ 1 135.1168 -2.46 + 137.0957 C9H13O+ 1 137.0961 -3.15 + 143.0851 C11H11+ 1 143.0855 -3.12 + 145.1008 C11H13+ 1 145.1012 -2.55 + 147.0801 C10H11O+ 1 147.0804 -2.36 + 147.1164 C11H15+ 1 147.1168 -2.94 + 149.0957 C10H13O+ 1 149.0961 -2.95 + 149.1319 C11H17+ 1 149.1325 -3.62 + 151.1116 C10H15O+ 1 151.1117 -0.9 + 155.085 C12H11+ 1 155.0855 -3.53 + 157.1008 C12H13+ 1 157.1012 -2.53 + 159.1164 C12H15+ 1 159.1168 -2.7 + 161.096 C11H13O+ 1 161.0961 -0.45 + 161.132 C12H17+ 1 161.1325 -2.78 + 163.1113 C11H15O+ 1 163.1117 -2.7 + 163.1483 C12H19+ 1 163.1481 1.18 + 169.1006 C13H13+ 1 169.1012 -3.3 + 171.1164 C13H15+ 1 171.1168 -2.54 + 173.0955 C12H13O+ 1 173.0961 -3.68 + 173.1321 C13H17+ 1 173.1325 -2.14 + 175.1113 C12H15O+ 1 175.1117 -2.58 + 175.1477 C13H19+ 1 175.1481 -2.28 + 177.1269 C12H17O+ 1 177.1274 -2.62 + 183.1163 C14H15+ 1 183.1168 -2.71 + 185.1321 C14H17+ 1 185.1325 -2.25 + 187.1112 C13H15O+ 1 187.1117 -3.05 + 187.1478 C14H19+ 1 187.1481 -1.63 + 189.1271 C13H17O+ 1 189.1274 -1.62 + 189.1632 C14H21+ 1 189.1638 -2.8 + 191.1426 C13H19O+ 1 191.143 -2.14 + 195.1169 C15H15+ 1 195.1168 0.32 + 197.1321 C15H17+ 1 197.1325 -1.83 + 199.1476 C15H19+ 1 199.1481 -2.63 + 201.1267 C14H17O+ 1 201.1274 -3.6 + 201.1635 C15H21+ 1 201.1638 -1.6 + 203.1425 C14H19O+ 1 203.143 -2.49 + 205.1578 C14H21O+ 1 205.1587 -4.15 + 209.1318 C16H17+ 1 209.1325 -3.19 + 211.1477 C16H19+ 1 211.1481 -1.91 + 213.127 C15H17O+ 1 213.1274 -1.98 + 213.1634 C16H21+ 1 213.1638 -1.59 + 215.1429 C15H19O+ 1 215.143 -0.73 + 217.1586 C15H21O+ 1 217.1587 -0.28 + 223.1476 C17H19+ 1 223.1481 -2.32 + 225.163 C17H21+ 1 225.1638 -3.43 + 227.1792 C17H23+ 1 227.1794 -0.9 + 229.1578 C16H21O+ 1 229.1587 -3.77 + 237.1631 C18H21+ 1 237.1638 -2.92 + 241.159 C17H21O+ 1 241.1587 1.32 + 251.1788 C19H23+ 1 251.1794 -2.47 + 253.1945 C19H25+ 1 253.1951 -2.25 + 255.174 C18H23O+ 1 255.1743 -1.35 + 270.1981 C19H26O+ 1 270.1978 0.97 + 271.2051 C19H27O+ 1 271.2056 -1.9 + 277.1944 C21H25+ 1 277.1951 -2.52 + 295.205 C21H27O+ 1 295.2056 -2.16 + 313.2148 C21H29O2+ 1 313.2162 -4.48 +PK$NUM_PEAK: 80 +PK$PEAK: m/z int. rel.int. + 79.054 34584.5 24 + 81.0696 71884.2 50 + 83.0489 71247.3 50 + 85.0647 5274 3 + 87.0439 6986.9 4 + 91.0541 16109.9 11 + 93.0697 60471.4 42 + 95.049 6617.6 4 + 95.0853 82531.7 58 + 97.0645 1362543.8 964 + 99.0801 7375.2 5 + 105.0696 59703.8 42 + 107.0852 65461.2 46 + 109.0645 1410578.4 999 + 111.0802 22408.6 15 + 117.0694 13549.1 9 + 119.0852 76762.8 54 + 121.0645 38165.4 27 + 121.1009 37855.2 26 + 123.0801 226777.7 160 + 131.0852 46048.8 32 + 133.1008 64849.2 45 + 135.0801 23192.3 16 + 135.1165 27101.5 19 + 137.0957 41341.5 29 + 143.0851 39551.9 28 + 145.1008 123955.1 87 + 147.0801 12694.7 8 + 147.1164 81149.5 57 + 149.0957 28824.6 20 + 149.1319 14299.4 10 + 151.1116 5110.7 3 + 155.085 8264.8 5 + 157.1008 58349 41 + 159.1164 96340.3 68 + 161.096 11213.2 7 + 161.132 49163.4 34 + 163.1113 78558.3 55 + 163.1483 11255.1 7 + 169.1006 27891.7 19 + 171.1164 59156.4 41 + 173.0955 4967.8 3 + 173.1321 49413.6 34 + 175.1113 23582.2 16 + 175.1477 49980.1 35 + 177.1269 40374.6 28 + 183.1163 30279.2 21 + 185.1321 41516.5 29 + 187.1112 8480.1 6 + 187.1478 30994.1 21 + 189.1271 24143.7 17 + 189.1632 5665.4 4 + 191.1426 6424.6 4 + 195.1169 9375.6 6 + 197.1321 35176.4 24 + 199.1476 37031.7 26 + 201.1267 11806.2 8 + 201.1635 11610.1 8 + 203.1425 8442.2 5 + 205.1578 8079.8 5 + 209.1318 9103.5 6 + 211.1477 33207.6 23 + 213.127 4910.6 3 + 213.1634 32462.4 22 + 215.1429 7703.6 5 + 217.1586 7924 5 + 223.1476 7203.8 5 + 225.163 12689.4 8 + 227.1792 7508.8 5 + 229.1578 9274.6 6 + 237.1631 20057 14 + 241.159 6492.5 4 + 251.1788 9020.9 6 + 253.1945 42191.3 29 + 255.174 11382 8 + 270.1981 8062.8 5 + 271.2051 17226.4 12 + 277.1944 5080.4 3 + 295.205 9035.5 6 + 313.2148 3567 2 +// diff --git a/UFZ/MSBNK-UFZ-WANA281201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA281201AD6CPH.txt new file mode 100644 index 00000000000..b4fb408d4f3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA281201AD6CPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA281201AD6CPH +RECORD_TITLE: 4-Androsten-11beta-ol-3,17-dione; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Androsten-11beta-ol-3,17-dione +CH$NAME: 11beta-Hydroxyandrostenedione +CH$NAME: (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H26O3 +CH$EXACT_MASS: 302.188194692 +CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O +CH$IUPAC: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1 +CH$LINK: CAS 382-44-5 +CH$LINK: CHEBI 27967 +CH$LINK: KEGG C05284 +CH$LINK: LIPIDMAPS LMST02020066 +CH$LINK: PUBCHEM CID:94141 +CH$LINK: INCHIKEY WSCUHXPGYUMQEX-KCZNZURUSA-N +CH$LINK: CHEMSPIDER 84958 +CH$LINK: COMPTOX DTXSID8040931 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.068 min +MS$FOCUSED_ION: BASE_PEAK 303.1955 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 29171348 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0009000000-99f5af7650fa2b545a37 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 267.1747 C19H23O+ 1 267.1743 1.39 + 285.1844 C19H25O2+ 1 285.1849 -1.94 + 303.1946 C19H27O3+ 1 303.1955 -2.85 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 267.1747 6285.1 2 + 285.1844 51500.8 16 + 303.1946 3065304 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA281203B085PH.txt b/UFZ/MSBNK-UFZ-WANA281203B085PH.txt new file mode 100644 index 00000000000..922d69514fc --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA281203B085PH.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-UFZ-WANA281203B085PH +RECORD_TITLE: 4-Androsten-11beta-ol-3,17-dione; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Androsten-11beta-ol-3,17-dione +CH$NAME: 11beta-Hydroxyandrostenedione +CH$NAME: (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H26O3 +CH$EXACT_MASS: 302.188194692 +CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O +CH$IUPAC: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1 +CH$LINK: CAS 382-44-5 +CH$LINK: CHEBI 27967 +CH$LINK: KEGG C05284 +CH$LINK: LIPIDMAPS LMST02020066 +CH$LINK: PUBCHEM CID:94141 +CH$LINK: INCHIKEY WSCUHXPGYUMQEX-KCZNZURUSA-N +CH$LINK: CHEMSPIDER 84958 +CH$LINK: COMPTOX DTXSID8040931 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.068 min +MS$FOCUSED_ION: BASE_PEAK 303.1955 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 29171348 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0019000000-b3387f200a7efb0fbab3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0648 C6H9O+ 1 97.0648 -0.31 + 121.0646 C8H9O+ 1 121.0648 -1.41 + 123.0803 C8H11O+ 1 123.0804 -0.88 + 145.101 C11H13+ 1 145.1012 -1.38 + 151.1119 C10H15O+ 1 151.1117 0.88 + 163.1116 C11H15O+ 1 163.1117 -0.72 + 175.1115 C12H15O+ 1 175.1117 -1.44 + 185.1324 C14H17+ 1 185.1325 -0.27 + 189.1273 C13H17O+ 1 189.1274 -0.43 + 195.1165 C15H15+ 1 195.1168 -1.68 + 209.1325 C16H17+ 1 209.1325 0.33 + 225.1268 C16H17O+ 1 225.1274 -2.69 + 225.1637 C17H21+ 1 225.1638 -0.35 + 227.1434 C16H19O+ 1 227.143 1.52 + 239.1427 C17H19O+ 1 239.143 -1.58 + 241.1581 C17H21O+ 1 241.1587 -2.57 + 243.1742 C17H23O+ 1 243.1743 -0.72 + 249.163 C19H21+ 1 249.1638 -3.1 + 257.1534 C17H21O2+ 1 257.1536 -0.86 + 257.1907 C18H25O+ 1 257.19 2.67 + 267.1739 C19H23O+ 1 267.1743 -1.7 + 285.1845 C19H25O2+ 1 285.1849 -1.51 + 303.195 C19H27O3+ 1 303.1955 -1.54 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 97.0648 7568.4 2 + 121.0646 27757.2 9 + 123.0803 36038.4 12 + 145.101 11921.3 4 + 151.1119 11292.9 3 + 163.1116 11331.6 3 + 175.1115 8695.5 3 + 185.1324 5759.8 1 + 189.1273 10693.1 3 + 195.1165 8497.5 2 + 209.1325 7291.6 2 + 225.1268 4342.3 1 + 225.1637 5248.8 1 + 227.1434 7280.6 2 + 239.1427 31621.8 10 + 241.1581 3770.4 1 + 243.1742 12814.1 4 + 249.163 14749.8 5 + 257.1534 12315.7 4 + 257.1907 7024.5 2 + 267.1739 106108.6 36 + 285.1845 324360 112 + 303.195 2891367.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA281205070APH.txt b/UFZ/MSBNK-UFZ-WANA281205070APH.txt new file mode 100644 index 00000000000..cb18d057827 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA281205070APH.txt @@ -0,0 +1,178 @@ +ACCESSION: MSBNK-UFZ-WANA281205070APH +RECORD_TITLE: 4-Androsten-11beta-ol-3,17-dione; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Androsten-11beta-ol-3,17-dione +CH$NAME: 11beta-Hydroxyandrostenedione +CH$NAME: (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H26O3 +CH$EXACT_MASS: 302.188194692 +CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O +CH$IUPAC: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1 +CH$LINK: CAS 382-44-5 +CH$LINK: CHEBI 27967 +CH$LINK: KEGG C05284 +CH$LINK: LIPIDMAPS LMST02020066 +CH$LINK: PUBCHEM CID:94141 +CH$LINK: INCHIKEY WSCUHXPGYUMQEX-KCZNZURUSA-N +CH$LINK: CHEMSPIDER 84958 +CH$LINK: COMPTOX DTXSID8040931 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.068 min +MS$FOCUSED_ION: BASE_PEAK 303.1955 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 29171348 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0697000000-cba1bb65d86e6381c695 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0541 C7H7+ 1 91.0542 -1.36 + 93.0697 C7H9+ 1 93.0699 -1.95 + 95.0852 C7H11+ 1 95.0855 -3.08 + 97.0646 C6H9O+ 1 97.0648 -1.73 + 105.0696 C8H9+ 1 105.0699 -2.48 + 107.0852 C8H11+ 1 107.0855 -2.64 + 109.0646 C7H9O+ 1 109.0648 -2.02 + 119.0853 C9H11+ 1 119.0855 -1.78 + 121.0646 C8H9O+ 1 121.0648 -1.92 + 121.1011 C9H13+ 1 121.1012 -0.48 + 123.0802 C8H11O+ 1 123.0804 -2 + 131.0853 C10H11+ 1 131.0855 -2.07 + 133.101 C10H13+ 1 133.1012 -1.35 + 135.0802 C9H11O+ 1 135.0804 -1.95 + 137.0956 C9H13O+ 1 137.0961 -3.39 + 143.0851 C11H11+ 1 143.0855 -2.65 + 145.1009 C11H13+ 1 145.1012 -2.12 + 147.0801 C10H11O+ 1 147.0804 -2.47 + 147.1165 C11H15+ 1 147.1168 -1.91 + 149.0957 C10H13O+ 1 149.0961 -2.87 + 151.1114 C10H15O+ 1 151.1117 -2.26 + 155.0852 C12H11+ 1 155.0855 -2.09 + 157.1009 C12H13+ 1 157.1012 -1.58 + 159.0803 C11H11O+ 1 159.0804 -1.12 + 159.1163 C12H15+ 1 159.1168 -3.38 + 161.0959 C11H13O+ 1 161.0961 -1.2 + 163.1114 C11H15O+ 1 163.1117 -2.22 + 169.1011 C13H13+ 1 169.1012 -0.7 + 171.08 C12H11O+ 1 171.0804 -2.85 + 171.1166 C13H15+ 1 171.1168 -1.56 + 173.0957 C12H13O+ 1 173.0961 -2.53 + 175.1114 C12H15O+ 1 175.1117 -2.05 + 177.1274 C12H17O+ 1 177.1274 0.05 + 181.1015 C14H13+ 1 181.1012 1.62 + 183.1171 C14H15+ 1 183.1168 1.53 + 185.1324 C14H17+ 1 185.1325 -0.19 + 187.1117 C13H15O+ 1 187.1117 0.04 + 187.1478 C14H19+ 1 187.1481 -1.8 + 189.1271 C13H17O+ 1 189.1274 -1.72 + 195.1165 C15H15+ 1 195.1168 -1.6 + 197.096 C14H13O+ 1 197.0961 -0.36 + 197.1325 C15H17+ 1 197.1325 0.37 + 199.1116 C14H15O+ 1 199.1117 -0.5 + 201.1273 C14H17O+ 1 201.1274 -0.25 + 203.1425 C14H19O+ 1 203.143 -2.7 + 207.116 C16H15+ 1 207.1168 -4.11 + 209.1321 C16H17+ 1 209.1325 -1.78 + 211.111 C15H15O+ 1 211.1117 -3.36 + 211.1472 C16H19+ 1 211.1481 -4.27 + 215.1425 C15H19O+ 1 215.143 -2.7 + 223.1478 C17H19+ 1 223.1481 -1.67 + 225.127 C16H17O+ 1 225.1274 -1.53 + 225.1635 C17H21+ 1 225.1638 -1.37 + 227.1426 C16H19O+ 1 227.143 -1.91 + 239.1425 C17H19O+ 1 239.143 -2.15 + 239.1789 C18H23+ 1 239.1794 -2.06 + 241.1582 C17H21O+ 1 241.1587 -2.19 + 243.1739 C17H23O+ 1 243.1743 -1.85 + 249.1634 C19H21+ 1 249.1638 -1.57 + 257.1532 C17H21O2+ 1 257.1536 -1.69 + 257.1896 C18H25O+ 1 257.19 -1.36 + 259.17 C17H23O2+ 1 259.1693 3.05 + 267.1739 C19H23O+ 1 267.1743 -1.7 + 285.1844 C19H25O2+ 1 285.1849 -1.94 + 303.1949 C19H27O3+ 1 303.1955 -2.04 +PK$NUM_PEAK: 65 +PK$PEAK: m/z int. rel.int. + 91.0541 4050.6 3 + 93.0697 9287.4 7 + 95.0852 11320.4 8 + 97.0646 73086.5 55 + 105.0696 15844 12 + 107.0852 15322.3 11 + 109.0646 20345.7 15 + 119.0853 18430.9 14 + 121.0646 149397.3 113 + 121.1011 8988.4 6 + 123.0802 155982.5 118 + 131.0853 19528.3 14 + 133.101 26449.7 20 + 135.0802 23281.2 17 + 137.0956 6064.4 4 + 143.0851 21765.7 16 + 145.1009 99071.1 75 + 147.0801 19021.8 14 + 147.1165 15464.5 11 + 149.0957 19079.8 14 + 151.1114 50382.7 38 + 155.0852 3737.9 2 + 157.1009 14285.5 10 + 159.0803 10164.8 7 + 159.1163 20723.4 15 + 161.0959 15575.9 11 + 163.1114 76164.4 57 + 169.1011 4135.9 3 + 171.08 8855.5 6 + 171.1166 25879.5 19 + 173.0957 18742.7 14 + 175.1114 47507.2 36 + 177.1274 11575.4 8 + 181.1015 4110.4 3 + 183.1171 10451 7 + 185.1324 27281.6 20 + 187.1117 8027.7 6 + 187.1478 4431.7 3 + 189.1271 50274.1 38 + 195.1165 29064 22 + 197.096 15008.5 11 + 197.1325 6918 5 + 199.1116 7896.7 6 + 201.1273 11739.3 8 + 203.1425 17563 13 + 207.116 5231.6 3 + 209.1321 35515.4 26 + 211.111 8616.5 6 + 211.1472 4170.1 3 + 215.1425 5200.3 3 + 223.1478 11042.9 8 + 225.127 22741.2 17 + 225.1635 26066.2 19 + 227.1426 51194.7 38 + 239.1425 104369.6 79 + 239.1789 28069.6 21 + 241.1582 24335.7 18 + 243.1739 62532.8 47 + 249.1634 52895.6 40 + 257.1532 38450.2 29 + 257.1896 20181.6 15 + 259.17 7565.3 5 + 267.1739 380080.8 288 + 285.1844 628522.6 477 + 303.1949 1314635.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2812213166PH.txt b/UFZ/MSBNK-UFZ-WANA2812213166PH.txt new file mode 100644 index 00000000000..f5d7538c922 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2812213166PH.txt @@ -0,0 +1,234 @@ +ACCESSION: MSBNK-UFZ-WANA2812213166PH +RECORD_TITLE: 4-Androsten-11beta-ol-3,17-dione; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Androsten-11beta-ol-3,17-dione +CH$NAME: 11beta-Hydroxyandrostenedione +CH$NAME: (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H26O3 +CH$EXACT_MASS: 302.188194692 +CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O +CH$IUPAC: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1 +CH$LINK: CAS 382-44-5 +CH$LINK: CHEBI 27967 +CH$LINK: KEGG C05284 +CH$LINK: LIPIDMAPS LMST02020066 +CH$LINK: PUBCHEM CID:94141 +CH$LINK: INCHIKEY WSCUHXPGYUMQEX-KCZNZURUSA-N +CH$LINK: CHEMSPIDER 84958 +CH$LINK: COMPTOX DTXSID8040931 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.156 min +MS$FOCUSED_ION: BASE_PEAK 303.1956 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7055896.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0592-2900000000-fd70e5e8bdbaef55bfb2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0177 C3H3O+ 1 55.0178 -3.39 + 55.0541 C4H7+ 1 55.0542 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137.0961 C9H13O+ 1 137.0961 -0.11 + 141.07 C11H9+ 1 141.0699 0.55 + 142.0778 C11H10+ 1 142.0777 0.86 + 143.0856 C11H11+ 1 143.0855 0.74 + 145.1013 C11H13+ 1 145.1012 0.72 + 147.0805 C10H11O+ 1 147.0804 0.67 + 147.1169 C11H15+ 1 147.1168 0.61 + 148.0882 C10H12O+ 1 148.0883 -0.68 + 149.0961 C10H13O+ 1 149.0961 -0.16 + 151.1116 C10H15O+ 1 151.1117 -0.88 + 154.0775 C12H10+ 1 154.0777 -1.26 + 155.0858 C12H11+ 1 155.0855 1.69 + 156.0934 C12H12+ 1 156.0934 0.21 + 157.1013 C12H13+ 1 157.1012 0.69 + 159.0806 C11H11O+ 1 159.0804 0.91 + 159.1169 C12H15+ 1 159.1168 0.38 + 161.0963 C11H13O+ 1 161.0961 1 + 161.1328 C12H17+ 1 161.1325 1.8 + 163.1119 C11H15O+ 1 163.1117 0.72 + 167.0856 C13H11+ 1 167.0855 0.29 + 168.0935 C13H12+ 1 168.0934 1.11 + 169.1013 C13H13+ 1 169.1012 1.02 + 171.0803 C12H11O+ 1 171.0804 -0.99 + 171.117 C13H15+ 1 171.1168 0.93 + 173.0963 C12H13O+ 1 173.0961 1.32 + 173.1327 C13H17+ 1 173.1325 1.27 + 174.104 C12H14O+ 1 174.1039 0.62 + 175.1118 C12H15O+ 1 175.1117 0.35 + 179.0857 C14H11+ 1 179.0855 0.88 + 181.1012 C14H13+ 1 181.1012 0.12 + 183.1171 C14H15+ 1 183.1168 1.3 + 185.0961 C13H13O+ 1 185.0961 -0.06 + 185.1326 C14H17+ 1 185.1325 0.72 + 187.1121 C13H15O+ 1 187.1117 1.67 + 189.1276 C13H17O+ 1 189.1274 1.01 + 193.101 C15H13+ 1 193.1012 -0.7 + 194.1092 C15H14+ 1 194.109 1.2 + 195.1169 C15H15+ 1 195.1168 0.57 + 197.0964 C14H13O+ 1 197.0961 1.39 + 197.1326 C15H17+ 1 197.1325 0.42 + 199.1117 C14H15O+ 1 199.1117 -0.14 + 199.1483 C15H19+ 1 199.1481 0.74 + 201.1276 C14H17O+ 1 201.1274 1.02 + 207.1172 C16H15+ 1 207.1168 1.94 + 209.1325 C16H17+ 1 209.1325 0.33 + 211.1119 C15H15O+ 1 211.1117 0.53 + 211.1483 C16H19+ 1 211.1481 0.71 + 212.1199 C15H16O+ 1 212.1196 1.69 + 213.1277 C15H17O+ 1 213.1274 1.61 + 215.1434 C15H19O+ 1 215.143 1.47 + 223.1486 C17H19+ 1 223.1481 2.32 + 225.1273 C16H17O+ 1 225.1274 -0.43 + 225.1633 C17H21+ 1 225.1638 -2.02 + 227.1429 C16H19O+ 1 227.143 -0.54 + 237.1275 C17H17O+ 1 237.1274 0.37 + 239.1428 C17H19O+ 1 239.143 -0.9 + 239.1784 C18H23+ 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16 + 225.1633 3851.8 35 + 227.1429 4103.8 37 + 237.1275 5112.2 47 + 239.1428 2297.5 21 + 239.1784 1180.9 10 + 241.1591 3542 32 + 243.174 2354.6 21 + 252.151 8142.1 74 + 267.1743 3560.6 32 +// diff --git a/UFZ/MSBNK-UFZ-WANA2812237762PH.txt b/UFZ/MSBNK-UFZ-WANA2812237762PH.txt new file mode 100644 index 00000000000..8409ae80718 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2812237762PH.txt @@ -0,0 +1,200 @@ +ACCESSION: MSBNK-UFZ-WANA2812237762PH +RECORD_TITLE: 4-Androsten-11beta-ol-3,17-dione; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Androsten-11beta-ol-3,17-dione +CH$NAME: 11beta-Hydroxyandrostenedione +CH$NAME: (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H26O3 +CH$EXACT_MASS: 302.188194692 +CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O +CH$IUPAC: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1 +CH$LINK: CAS 382-44-5 +CH$LINK: CHEBI 27967 +CH$LINK: KEGG C05284 +CH$LINK: LIPIDMAPS LMST02020066 +CH$LINK: PUBCHEM CID:94141 +CH$LINK: INCHIKEY WSCUHXPGYUMQEX-KCZNZURUSA-N +CH$LINK: CHEMSPIDER 84958 +CH$LINK: COMPTOX DTXSID8040931 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.156 min +MS$FOCUSED_ION: BASE_PEAK 303.1956 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7055896.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05fv-3900000000-07a0475a05dc86b853d9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0177 C3H3O+ 1 55.0178 -1.94 + 55.0541 C4H7+ 1 55.0542 -2.78 + 67.0543 C5H7+ 1 67.0542 0.6 + 69.0334 C4H5O+ 1 69.0335 -0.62 + 69.0699 C5H9+ 1 69.0699 0.58 + 77.0386 C6H5+ 1 77.0386 0.48 + 79.0543 C6H7+ 1 79.0542 1.38 + 81.07 C6H9+ 1 81.0699 1.85 + 83.0492 C5H7O+ 1 83.0491 1.29 + 91.0544 C7H7+ 1 91.0542 1.78 + 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147.1168 1.65 + 148.0884 C10H12O+ 1 148.0883 0.76 + 149.0963 C10H13O+ 1 149.0961 1.17 + 154.0775 C12H10+ 1 154.0777 -1.26 + 155.0858 C12H11+ 1 155.0855 1.5 + 156.0937 C12H12+ 1 156.0934 2.07 + 157.1015 C12H13+ 1 157.1012 2.24 + 159.0807 C11H11O+ 1 159.0804 1.49 + 159.1172 C12H15+ 1 159.1168 2.39 + 161.0963 C11H13O+ 1 161.0961 1.47 + 163.1121 C11H15O+ 1 163.1117 2.03 + 167.0859 C13H11+ 1 167.0855 2.21 + 168.0941 C13H12+ 1 168.0934 4.38 + 169.1015 C13H13+ 1 169.1012 1.74 + 171.0812 C12H11O+ 1 171.0804 4.46 + 171.1172 C13H15+ 1 171.1168 2.44 + 173.0961 C12H13O+ 1 173.0961 0.18 + 173.1323 C13H17+ 1 173.1325 -1.28 + 174.1044 C12H14O+ 1 174.1039 2.72 + 175.1121 C12H15O+ 1 175.1117 2.18 + 179.0858 C14H11+ 1 179.0855 1.57 + 181.1015 C14H13+ 1 181.1012 1.56 + 183.1172 C14H15+ 1 183.1168 1.8 + 185.1327 C14H17+ 1 185.1325 1.46 + 189.1277 C13H17O+ 1 189.1274 1.82 + 193.1006 C15H13+ 1 193.1012 -2.91 + 194.1095 C15H14+ 1 194.109 2.53 + 195.1175 C15H15+ 1 195.1168 3.62 + 197.0962 C14H13O+ 1 197.0961 0.31 + 197.1325 C15H17+ 1 197.1325 0.19 + 199.1109 C14H15O+ 1 199.1117 -4.35 + 212.1192 C15H16O+ 1 212.1196 -1.62 + 225.1645 C17H21+ 1 225.1638 3.4 + 227.1441 C16H19O+ 1 227.143 4.83 + 237.1278 C17H17O+ 1 237.1274 1.91 + 252.1497 C18H20O+ 1 252.1509 -4.62 + 267.174 C19H23O+ 1 267.1743 -1.18 +PK$NUM_PEAK: 76 +PK$PEAK: m/z int. rel.int. + 55.0177 4488 90 + 55.0541 2932.6 59 + 67.0543 6861.5 138 + 69.0334 1960.6 39 + 69.0699 2906.8 58 + 77.0386 2280.3 46 + 79.0543 18235.2 368 + 81.07 12192.6 246 + 83.0492 10020.6 202 + 91.0544 20288.2 409 + 93.0701 27940.8 564 + 95.0494 4218.8 85 + 95.0857 12216.9 246 + 97.065 49478.3 999 + 103.0546 1553 31 + 105.0701 40646.2 820 + 107.0493 4176.1 84 + 107.0857 18133.1 366 + 109.065 21126.9 426 + 109.1014 4593.7 92 + 115.0543 1738.3 35 + 117.0701 13957.5 281 + 119.0858 22540.9 455 + 121.065 42807.6 864 + 121.1015 8149.7 164 + 123.0806 31065.6 627 + 128.0625 4262.6 86 + 129.0701 8792.2 177 + 130.0777 4832.2 97 + 131.0857 15510.6 313 + 133.0653 2158.6 43 + 133.1014 10759 217 + 135.0807 4536.6 91 + 135.1171 2229.6 45 + 141.0698 2671.9 53 + 142.0779 3945.8 79 + 143.0857 13457 271 + 145.1014 23513.8 474 + 147.0807 4884.1 98 + 147.1171 4499.1 90 + 148.0884 1988.4 40 + 149.0963 1770.3 35 + 154.0775 1219.9 24 + 155.0858 6014.5 121 + 156.0937 1403.8 28 + 157.1015 7186.9 145 + 159.0807 2690.1 54 + 159.1172 5021.2 101 + 161.0963 4576.4 92 + 163.1121 8515 171 + 167.0859 1394.8 28 + 168.0941 1522.7 30 + 169.1015 5728.4 115 + 171.0812 1414.8 28 + 171.1172 2845.6 57 + 173.0961 2774.6 56 + 173.1323 1124.8 22 + 174.1044 1540.6 31 + 175.1121 1586.4 32 + 179.0858 1928.1 38 + 181.1015 2892.4 58 + 183.1172 4341.2 87 + 185.1327 3005.5 60 + 189.1277 1808.6 36 + 193.1006 1670 33 + 194.1095 1077.3 21 + 195.1175 1483.2 29 + 197.0962 2127.6 42 + 197.1325 1640.2 33 + 199.1109 1050 21 + 212.1192 1083.4 21 + 225.1645 1376 27 + 227.1441 1282.4 25 + 237.1278 2148 43 + 252.1497 1511.2 30 + 267.174 1039.7 20 +// diff --git a/UFZ/MSBNK-UFZ-WANA281225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA281225AF82PH.txt new file mode 100644 index 00000000000..3f822cff244 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA281225AF82PH.txt @@ -0,0 +1,152 @@ +ACCESSION: MSBNK-UFZ-WANA281225AF82PH +RECORD_TITLE: 4-Androsten-11beta-ol-3,17-dione; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Androsten-11beta-ol-3,17-dione +CH$NAME: 11beta-Hydroxyandrostenedione +CH$NAME: (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H26O3 +CH$EXACT_MASS: 302.188194692 +CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@]34C)[C@@H]1CCC2=O +CH$IUPAC: InChI=1S/C19H26O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h9,13-15,17,21H,3-8,10H2,1-2H3/t13-,14-,15-,17+,18-,19-/m0/s1 +CH$LINK: CAS 382-44-5 +CH$LINK: CHEBI 27967 +CH$LINK: KEGG C05284 +CH$LINK: LIPIDMAPS LMST02020066 +CH$LINK: PUBCHEM CID:94141 +CH$LINK: INCHIKEY WSCUHXPGYUMQEX-KCZNZURUSA-N +CH$LINK: CHEMSPIDER 84958 +CH$LINK: COMPTOX DTXSID8040931 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.156 min +MS$FOCUSED_ION: BASE_PEAK 303.1956 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.1955 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7055896.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0abd-5900000000-a898e4baef77a77f52f2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -1.18 + 55.0541 C4H7+ 1 55.0542 -2.02 + 67.0543 C5H7+ 1 67.0542 0.83 + 69.0334 C4H5O+ 1 69.0335 -1.51 + 69.0699 C5H9+ 1 69.0699 0.25 + 77.0388 C6H5+ 1 77.0386 2.36 + 79.0544 C6H7+ 1 79.0542 1.96 + 81.07 C6H9+ 1 81.0699 1.85 + 83.0493 C5H7O+ 1 83.0491 1.84 + 91.0544 C7H7+ 1 91.0542 2.11 + 93.0701 C7H9+ 1 93.0699 2.71 + 95.0495 C6H7O+ 1 95.0491 3.93 + 95.0858 C7H11+ 1 95.0855 2.71 + 97.065 C6H9O+ 1 97.0648 2.18 + 103.0547 C8H7+ 1 103.0542 4.66 + 105.0701 C8H9+ 1 105.0699 2.24 + 107.0493 C7H7O+ 1 107.0491 1.92 + 107.0858 C8H11+ 1 107.0855 2.27 + 109.0651 C7H9O+ 1 109.0648 2.65 + 109.1015 C8H13+ 1 109.1012 2.64 + 115.0545 C9H7+ 1 115.0542 1.99 + 117.0701 C9H9+ 1 117.0699 2.15 + 119.0858 C9H11+ 1 119.0855 2.11 + 121.0651 C8H9O+ 1 121.0648 2.27 + 121.1015 C9H13+ 1 121.1012 2.38 + 123.0807 C8H11O+ 1 123.0804 2.16 + 128.0625 C10H8+ 1 128.0621 3.37 + 129.0701 C10H9+ 1 129.0699 1.57 + 130.0779 C10H10+ 1 130.0777 1.56 + 131.0857 C10H11+ 1 131.0855 1.67 + 133.0652 C9H9O+ 1 133.0648 2.86 + 133.1014 C10H13+ 1 133.1012 1.65 + 135.0809 C9H11O+ 1 135.0804 3.05 + 141.0704 C11H9+ 1 141.0699 3.36 + 142.0779 C11H10+ 1 142.0777 1.39 + 143.0858 C11H11+ 1 143.0855 1.59 + 145.1015 C11H13+ 1 145.1012 2.19 + 147.0809 C10H11O+ 1 147.0804 3.26 + 148.0887 C10H12O+ 1 148.0883 3.24 + 149.0965 C10H13O+ 1 149.0961 2.91 + 155.086 C12H11+ 1 155.0855 3.27 + 156.0938 C12H12+ 1 156.0934 2.75 + 157.1015 C12H13+ 1 157.1012 1.95 + 159.0805 C11H11O+ 1 159.0804 0.44 + 159.1174 C12H15+ 1 159.1168 3.64 + 161.0959 C11H13O+ 1 161.0961 -1.27 + 163.1121 C11H15O+ 1 163.1117 2.4 + 167.0851 C13H11+ 1 167.0855 -2.63 + 169.1018 C13H13+ 1 169.1012 3.64 + 171.1171 C13H15+ 1 171.1168 1.37 + 181.1015 C14H13+ 1 181.1012 1.64 + 183.1171 C14H15+ 1 183.1168 1.63 +PK$NUM_PEAK: 52 +PK$PEAK: m/z int. rel.int. + 55.0178 2384.5 71 + 55.0541 3451.4 103 + 67.0543 7516.4 225 + 69.0334 1448.8 43 + 69.0699 1847.7 55 + 77.0388 2217.7 66 + 79.0544 15709.9 470 + 81.07 10210.5 305 + 83.0493 5084.9 152 + 91.0544 20011.9 599 + 93.0701 21945.2 657 + 95.0495 2854.3 85 + 95.0858 8928.3 267 + 97.065 28998 868 + 103.0547 1772.1 53 + 105.0701 33359.5 999 + 107.0493 2483.9 74 + 107.0858 12139.9 363 + 109.0651 12055.7 361 + 109.1015 2149.8 64 + 115.0545 2865.3 85 + 117.0701 9596.6 287 + 119.0858 14935 447 + 121.0651 22869.6 684 + 121.1015 3772.4 112 + 123.0807 16079.9 481 + 128.0625 5986.8 179 + 129.0701 7569.9 226 + 130.0779 5013.9 150 + 131.0857 9241.8 276 + 133.0652 1708.9 51 + 133.1014 5710.2 171 + 135.0809 2120.6 63 + 141.0704 3032 90 + 142.0779 3796.1 113 + 143.0858 7807.1 233 + 145.1015 10057.3 301 + 147.0809 2776.2 83 + 148.0887 1868.9 55 + 149.0965 1289.6 38 + 155.086 4997 149 + 156.0938 1209.7 36 + 157.1015 4147.5 124 + 159.0805 1361.9 40 + 159.1174 2028 60 + 161.0959 2549.1 76 + 163.1121 3038.1 90 + 167.0851 1468.5 43 + 169.1018 4335.3 129 + 171.1171 1993 59 + 181.1015 1600.6 47 + 183.1171 1748 52 +// diff --git a/UFZ/MSBNK-UFZ-WANA281311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA281311C9CFPH.txt new file mode 100644 index 00000000000..7a6d46a355a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA281311C9CFPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA281311C9CFPH +RECORD_TITLE: Desonide; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desonide +CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H32O6 +CH$EXACT_MASS: 416.219888744 +CH$SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO +CH$IUPAC: InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1 +CH$LINK: CAS 638-94-8 +CH$LINK: CHEBI 204734 +CH$LINK: KEGG D03696 +CH$LINK: PUBCHEM CID:5311066 +CH$LINK: INCHIKEY WBGKWQHBNHJJPZ-LECWWXJVSA-N +CH$LINK: CHEMSPIDER 4470603 +CH$LINK: COMPTOX DTXSID7046756 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-430 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.844 min +MS$FOCUSED_ION: BASE_PEAK 417.2271 +MS$FOCUSED_ION: PRECURSOR_M/Z 417.2272 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12786204 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0920000000-08614d2e70855ea1e890 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.0808 C10H11O+ 1 147.0804 2.2 + 173.0964 C12H13O+ 1 173.0961 1.52 + 226.1359 C16H18O+ 1 226.1352 3.24 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 147.0808 2992.5 999 + 173.0964 1261.2 421 + 226.1359 1173.4 391 +// diff --git a/UFZ/MSBNK-UFZ-WANA281313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA281313D9F1PH.txt new file mode 100644 index 00000000000..9cad7522ad0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA281313D9F1PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA281313D9F1PH +RECORD_TITLE: Desonide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desonide +CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H32O6 +CH$EXACT_MASS: 416.219888744 +CH$SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO +CH$IUPAC: InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1 +CH$LINK: CAS 638-94-8 +CH$LINK: CHEBI 204734 +CH$LINK: KEGG D03696 +CH$LINK: PUBCHEM CID:5311066 +CH$LINK: INCHIKEY WBGKWQHBNHJJPZ-LECWWXJVSA-N +CH$LINK: CHEMSPIDER 4470603 +CH$LINK: COMPTOX DTXSID7046756 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-430 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.844 min +MS$FOCUSED_ION: BASE_PEAK 417.2271 +MS$FOCUSED_ION: PRECURSOR_M/Z 417.2272 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12786204 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0092-0940000000-a464955fb04541fd5bad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0651 C8H9O+ 1 121.0648 2.71 + 147.0806 C10H11O+ 1 147.0804 1.17 + 173.0962 C12H13O+ 1 173.0961 0.37 + 211.1122 C15H15O+ 1 211.1117 1.96 + 225.1276 C16H17O+ 1 225.1274 0.88 + 226.1351 C16H18O+ 1 226.1352 -0.6 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 121.0651 1498.5 189 + 147.0806 7920 999 + 173.0962 4594.3 579 + 211.1122 1414 178 + 225.1276 3619.5 456 + 226.1351 2355.2 297 +// diff --git a/UFZ/MSBNK-UFZ-WANA2813155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2813155BE0PH.txt new file mode 100644 index 00000000000..f62f1257a41 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2813155BE0PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA2813155BE0PH +RECORD_TITLE: Desonide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desonide +CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H32O6 +CH$EXACT_MASS: 416.219888744 +CH$SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO +CH$IUPAC: InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1 +CH$LINK: CAS 638-94-8 +CH$LINK: CHEBI 204734 +CH$LINK: KEGG D03696 +CH$LINK: PUBCHEM CID:5311066 +CH$LINK: INCHIKEY WBGKWQHBNHJJPZ-LECWWXJVSA-N +CH$LINK: CHEMSPIDER 4470603 +CH$LINK: COMPTOX DTXSID7046756 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-430 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.844 min +MS$FOCUSED_ION: BASE_PEAK 417.2271 +MS$FOCUSED_ION: PRECURSOR_M/Z 417.2272 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12786204 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-006t-0910000000-246e7b89a082f917132b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0652 C8H9O+ 1 121.0648 3.59 + 147.0807 C10H11O+ 1 147.0804 1.48 + 173.0964 C12H13O+ 1 173.0961 1.87 + 211.1119 C15H15O+ 1 211.1117 0.66 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 121.0652 1200.4 244 + 147.0807 4905 999 + 173.0964 2200.5 448 + 211.1119 1654 336 +// diff --git a/UFZ/MSBNK-UFZ-WANA2813213166PH.txt b/UFZ/MSBNK-UFZ-WANA2813213166PH.txt new file mode 100644 index 00000000000..2d6e34e4645 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2813213166PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA2813213166PH +RECORD_TITLE: Desonide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desonide +CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H32O6 +CH$EXACT_MASS: 416.219888744 +CH$SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO +CH$IUPAC: InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1 +CH$LINK: CAS 638-94-8 +CH$LINK: CHEBI 204734 +CH$LINK: KEGG D03696 +CH$LINK: PUBCHEM CID:5311066 +CH$LINK: INCHIKEY WBGKWQHBNHJJPZ-LECWWXJVSA-N +CH$LINK: CHEMSPIDER 4470603 +CH$LINK: COMPTOX DTXSID7046756 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-430 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.881 min +MS$FOCUSED_ION: BASE_PEAK 417.2269 +MS$FOCUSED_ION: PRECURSOR_M/Z 417.2272 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6347800 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-8978db18e6c3fdf60f6e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.0804 C10H11O+ 1 147.0804 0.04 + 171.0809 C12H11O+ 1 171.0804 2.85 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 147.0804 4816.8 999 + 171.0809 1609.1 333 +// diff --git a/UFZ/MSBNK-UFZ-WANA2813237762PH.txt b/UFZ/MSBNK-UFZ-WANA2813237762PH.txt new file mode 100644 index 00000000000..7cd59d263de --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2813237762PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA2813237762PH +RECORD_TITLE: Desonide; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desonide +CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H32O6 +CH$EXACT_MASS: 416.219888744 +CH$SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO +CH$IUPAC: InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1 +CH$LINK: CAS 638-94-8 +CH$LINK: CHEBI 204734 +CH$LINK: KEGG D03696 +CH$LINK: PUBCHEM CID:5311066 +CH$LINK: INCHIKEY WBGKWQHBNHJJPZ-LECWWXJVSA-N +CH$LINK: CHEMSPIDER 4470603 +CH$LINK: COMPTOX DTXSID7046756 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-430 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.881 min +MS$FOCUSED_ION: BASE_PEAK 417.2269 +MS$FOCUSED_ION: PRECURSOR_M/Z 417.2272 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6347800 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-006t-0900000000-b4ac943564b5b2c30a12 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.0804 C10H11O+ 1 147.0804 -0.06 + 171.081 C12H11O+ 1 171.0804 3.03 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 147.0804 1873.3 999 + 171.081 1405 749 +// diff --git a/UFZ/MSBNK-UFZ-WANA281325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA281325AF82PH.txt new file mode 100644 index 00000000000..1d50e46414e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA281325AF82PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA281325AF82PH +RECORD_TITLE: Desonide; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Desonide +CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H32O6 +CH$EXACT_MASS: 416.219888744 +CH$SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO +CH$IUPAC: InChI=1S/C24H32O6/c1-21(2)29-19-10-16-15-6-5-13-9-14(26)7-8-22(13,3)20(15)17(27)11-23(16,4)24(19,30-21)18(28)12-25/h7-9,15-17,19-20,25,27H,5-6,10-12H2,1-4H3/t15-,16-,17-,19+,20+,22-,23-,24+/m0/s1 +CH$LINK: CAS 638-94-8 +CH$LINK: CHEBI 204734 +CH$LINK: KEGG D03696 +CH$LINK: PUBCHEM CID:5311066 +CH$LINK: INCHIKEY WBGKWQHBNHJJPZ-LECWWXJVSA-N +CH$LINK: CHEMSPIDER 4470603 +CH$LINK: COMPTOX DTXSID7046756 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-430 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.881 min +MS$FOCUSED_ION: BASE_PEAK 417.2269 +MS$FOCUSED_ION: PRECURSOR_M/Z 417.2272 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6347800 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-df5eda380c14116bfe07 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.0808 C10H11O+ 1 147.0804 2.22 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 147.0808 1436.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA293801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA293801AD6CPH.txt new file mode 100644 index 00000000000..1bd061607c1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA293801AD6CPH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA293801AD6CPH +RECORD_TITLE: Daminozide; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Daminozide +CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H12N2O3 +CH$EXACT_MASS: 160.084792244 +CH$SMILES: CN(C)NC(=O)CCC(O)=O +CH$IUPAC: InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11) +CH$LINK: CAS 1861-26-3 +CH$LINK: CHEBI 4312 +CH$LINK: KEGG C10996 +CH$LINK: PUBCHEM CID:15331 +CH$LINK: INCHIKEY NOQGZXFMHARMLW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14593 +CH$LINK: COMPTOX DTXSID9020370 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.547 min +MS$FOCUSED_ION: BASE_PEAK 161.0927 +MS$FOCUSED_ION: PRECURSOR_M/Z 161.0921 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32486900 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0900000000-1289e6da46d6259cbe7a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0758 C2H9N2+ 1 61.076 -3.23 + 101.0234 C4H5O3+ 1 101.0233 0.72 + 115.0868 C5H11N2O+ 1 115.0866 2.06 + 143.0817 C6H11N2O2+ 1 143.0815 1.26 + 161.0923 C6H13N2O3+ 1 161.0921 1.23 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 61.0758 160171.7 27 + 101.0234 8679.9 1 + 115.0868 9480.3 1 + 143.0817 2215281.2 383 + 161.0923 5771663.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA293803B085PH.txt b/UFZ/MSBNK-UFZ-WANA293803B085PH.txt new file mode 100644 index 00000000000..dee15c79e64 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA293803B085PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA293803B085PH +RECORD_TITLE: Daminozide; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Daminozide +CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H12N2O3 +CH$EXACT_MASS: 160.084792244 +CH$SMILES: CN(C)NC(=O)CCC(O)=O +CH$IUPAC: InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11) +CH$LINK: CAS 1861-26-3 +CH$LINK: CHEBI 4312 +CH$LINK: KEGG C10996 +CH$LINK: PUBCHEM CID:15331 +CH$LINK: INCHIKEY NOQGZXFMHARMLW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14593 +CH$LINK: COMPTOX DTXSID9020370 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.547 min +MS$FOCUSED_ION: BASE_PEAK 161.0927 +MS$FOCUSED_ION: PRECURSOR_M/Z 161.0921 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32486900 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03dl-0900000000-5e4f991d87a370494023 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0758 C2H9N2+ 1 61.076 -3.3 + 100.0398 C4H6NO2+ 1 100.0393 4.86 + 101.0234 C4H5O3+ 1 101.0233 0.95 + 115.0868 C5H11N2O+ 1 115.0866 1.66 + 143.0817 C6H11N2O2+ 1 143.0815 1.26 + 161.0923 C6H13N2O3+ 1 161.0921 1.32 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 61.0758 243848 79 + 100.0398 4233.8 1 + 101.0234 23307.9 7 + 115.0868 11719 3 + 143.0817 2768859 898 + 161.0923 3077507 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA293805070APH.txt b/UFZ/MSBNK-UFZ-WANA293805070APH.txt new file mode 100644 index 00000000000..c532f0eb4b2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA293805070APH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA293805070APH +RECORD_TITLE: Daminozide; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Daminozide +CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H12N2O3 +CH$EXACT_MASS: 160.084792244 +CH$SMILES: CN(C)NC(=O)CCC(O)=O +CH$IUPAC: InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11) +CH$LINK: CAS 1861-26-3 +CH$LINK: CHEBI 4312 +CH$LINK: KEGG C10996 +CH$LINK: PUBCHEM CID:15331 +CH$LINK: INCHIKEY NOQGZXFMHARMLW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14593 +CH$LINK: COMPTOX DTXSID9020370 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.547 min +MS$FOCUSED_ION: BASE_PEAK 161.0927 +MS$FOCUSED_ION: PRECURSOR_M/Z 161.0921 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32486900 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-17b2804d81d242d072d7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0758 C2H9N2+ 1 61.076 -3.61 + 100.0393 C4H6NO2+ 1 100.0393 0.06 + 101.0235 C4H5O3+ 1 101.0233 1.4 + 115.0867 C5H11N2O+ 1 115.0866 1 + 143.0816 C6H11N2O2+ 1 143.0815 0.83 + 161.0922 C6H13N2O3+ 1 161.0921 0.94 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 61.0758 76967.9 77 + 100.0393 3458.2 3 + 101.0235 12248 12 + 115.0867 5522.8 5 + 143.0816 987494 999 + 161.0922 391862.2 396 +// diff --git a/UFZ/MSBNK-UFZ-WANA293811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA293811C9CFPH.txt new file mode 100644 index 00000000000..093d8e0190f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA293811C9CFPH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA293811C9CFPH +RECORD_TITLE: Daminozide; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Daminozide +CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H12N2O3 +CH$EXACT_MASS: 160.084792244 +CH$SMILES: CN(C)NC(=O)CCC(O)=O +CH$IUPAC: InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11) +CH$LINK: CAS 1861-26-3 +CH$LINK: CHEBI 4312 +CH$LINK: KEGG C10996 +CH$LINK: PUBCHEM CID:15331 +CH$LINK: INCHIKEY NOQGZXFMHARMLW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14593 +CH$LINK: COMPTOX DTXSID9020370 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.549 min +MS$FOCUSED_ION: BASE_PEAK 161.0927 +MS$FOCUSED_ION: PRECURSOR_M/Z 161.0921 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22632454 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-e35dc71bc7b447f8271a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0649 C3H8N+ 1 58.0651 -3.63 + 59.0601 C2H7N2+ 1 59.0604 -4.32 + 61.0758 C2H9N2+ 1 61.076 -3.62 + 72.0443 C3H6NO+ 1 72.0444 -1.36 + 73.0283 C3H5O2+ 1 73.0284 -1.33 + 82.0287 C4H4NO+ 1 82.0287 -0.39 + 87.0553 C3H7N2O+ 1 87.0553 0.15 + 100.0393 C4H6NO2+ 1 100.0393 0.13 + 101.0233 C4H5O3+ 1 101.0233 0.18 + 101.0709 C4H9N2O+ 1 101.0709 0.06 + 115.0866 C5H11N2O+ 1 115.0866 -0.01 + 143.0815 C6H11N2O2+ 1 143.0815 -0.17 + 161.0921 C6H13N2O3+ 1 161.0921 -0.11 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 58.0649 2871 1 + 59.0601 2702.6 1 + 61.0758 216217.7 81 + 72.0443 13036.2 4 + 73.0283 7774.1 2 + 82.0287 3547 1 + 87.0553 3256.7 1 + 100.0393 28688.9 10 + 101.0233 62573 23 + 101.0709 5958.8 2 + 115.0866 50159.5 18 + 143.0815 2654592.2 999 + 161.0921 331255.8 124 +// diff --git a/UFZ/MSBNK-UFZ-WANA293813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA293813D9F1PH.txt new file mode 100644 index 00000000000..bac34313537 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA293813D9F1PH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA293813D9F1PH +RECORD_TITLE: Daminozide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Daminozide +CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H12N2O3 +CH$EXACT_MASS: 160.084792244 +CH$SMILES: CN(C)NC(=O)CCC(O)=O +CH$IUPAC: InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11) +CH$LINK: CAS 1861-26-3 +CH$LINK: CHEBI 4312 +CH$LINK: KEGG C10996 +CH$LINK: PUBCHEM CID:15331 +CH$LINK: INCHIKEY NOQGZXFMHARMLW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14593 +CH$LINK: COMPTOX DTXSID9020370 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.549 min +MS$FOCUSED_ION: BASE_PEAK 161.0927 +MS$FOCUSED_ION: PRECURSOR_M/Z 161.0921 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22632454 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0900000000-155370866128757935a5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0176 C3H3O+ 1 55.0178 -3.52 + 58.0649 C3H8N+ 1 58.0651 -3.5 + 61.0758 C2H9N2+ 1 61.076 -3.31 + 72.0443 C3H6NO+ 1 72.0444 -1.78 + 73.0285 C3H5O2+ 1 73.0284 1.08 + 82.0288 C4H4NO+ 1 82.0287 1.1 + 87.0553 C3H7N2O+ 1 87.0553 0.59 + 100.0393 C4H6NO2+ 1 100.0393 0.36 + 101.0234 C4H5O3+ 1 101.0233 0.48 + 101.0709 C4H9N2O+ 1 101.0709 -0.09 + 115.0866 C5H11N2O+ 1 115.0866 0.39 + 143.0815 C6H11N2O2+ 1 143.0815 0.04 + 161.0921 C6H13N2O3+ 1 161.0921 0.27 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 55.0176 2843.2 5 + 58.0649 4437.8 7 + 61.0758 46480.6 83 + 72.0443 6719 12 + 73.0285 2722.3 4 + 82.0288 2187.3 3 + 87.0553 3143.9 5 + 100.0393 14103.3 25 + 101.0234 17154.4 30 + 101.0709 4181.2 7 + 115.0866 24207.1 43 + 143.0815 557169.9 999 + 161.0921 25587.1 45 +// diff --git a/UFZ/MSBNK-UFZ-WANA2938155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2938155BE0PH.txt new file mode 100644 index 00000000000..564c327c543 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2938155BE0PH.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-UFZ-WANA2938155BE0PH +RECORD_TITLE: Daminozide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Daminozide +CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H12N2O3 +CH$EXACT_MASS: 160.084792244 +CH$SMILES: CN(C)NC(=O)CCC(O)=O +CH$IUPAC: InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11) +CH$LINK: CAS 1861-26-3 +CH$LINK: CHEBI 4312 +CH$LINK: KEGG C10996 +CH$LINK: PUBCHEM CID:15331 +CH$LINK: INCHIKEY NOQGZXFMHARMLW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14593 +CH$LINK: COMPTOX DTXSID9020370 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.549 min +MS$FOCUSED_ION: BASE_PEAK 161.0927 +MS$FOCUSED_ION: PRECURSOR_M/Z 161.0921 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22632454 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-1900000000-e078a6f0d4d9c78c33bc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0176 C3H3O+ 1 55.0178 -4.08 + 58.0649 C3H8N+ 1 58.0651 -4.55 + 59.0602 C2H7N2+ 1 59.0604 -3.55 + 61.0758 C2H9N2+ 1 61.076 -3.43 + 72.0443 C3H6NO+ 1 72.0444 -1.47 + 73.0283 C3H5O2+ 1 73.0284 -0.8 + 82.0288 C4H4NO+ 1 82.0287 0.73 + 87.0553 C3H7N2O+ 1 87.0553 -0.2 + 100.0393 C4H6NO2+ 1 100.0393 0.21 + 101.0234 C4H5O3+ 1 101.0233 0.55 + 101.071 C4H9N2O+ 1 101.0709 0.44 + 115.0866 C5H11N2O+ 1 115.0866 0.19 + 143.0815 C6H11N2O2+ 1 143.0815 0.04 + 161.0921 C6H13N2O3+ 1 161.0921 -0.01 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 55.0176 4093.1 14 + 58.0649 4159.3 14 + 59.0602 4253.4 15 + 61.0758 33461 120 + 72.0443 12788.3 45 + 73.0283 4767.1 17 + 82.0288 4271.8 15 + 87.0553 6944.7 24 + 100.0393 14523.8 52 + 101.0234 14470.6 52 + 101.071 4075.2 14 + 115.0866 24676.8 88 + 143.0815 277856.2 999 + 161.0921 3600.9 12 +// diff --git a/UFZ/MSBNK-UFZ-WANA2938213166PH.txt b/UFZ/MSBNK-UFZ-WANA2938213166PH.txt new file mode 100644 index 00000000000..d7507891122 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2938213166PH.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-UFZ-WANA2938213166PH +RECORD_TITLE: Daminozide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Daminozide +CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H12N2O3 +CH$EXACT_MASS: 160.084792244 +CH$SMILES: CN(C)NC(=O)CCC(O)=O +CH$IUPAC: InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11) +CH$LINK: CAS 1861-26-3 +CH$LINK: CHEBI 4312 +CH$LINK: KEGG C10996 +CH$LINK: PUBCHEM CID:15331 +CH$LINK: INCHIKEY NOQGZXFMHARMLW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14593 +CH$LINK: COMPTOX DTXSID9020370 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.541 min +MS$FOCUSED_ION: BASE_PEAK 161.0927 +MS$FOCUSED_ION: PRECURSOR_M/Z 161.0921 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26756536 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-4900000000-a49eec1b7d0cabba9c7a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0176 C3H3O+ 1 55.0178 -4.78 + 58.0649 C3H8N+ 1 58.0651 -4.18 + 59.0602 C2H7N2+ 1 59.0604 -3.58 + 61.0758 C2H9N2+ 1 61.076 -3.41 + 70.0286 C3H4NO+ 1 70.0287 -2.38 + 72.0443 C3H6NO+ 1 72.0444 -1.69 + 72.0807 C4H10N+ 1 72.0808 -1.6 + 73.0283 C3H5O2+ 1 73.0284 -1.34 + 82.0288 C4H4NO+ 1 82.0287 0.4 + 87.0553 C3H7N2O+ 1 87.0553 -0.19 + 99.0318 C4H5NO2+ 1 99.0315 2.92 + 100.0393 C4H6NO2+ 1 100.0393 -0.08 + 100.0633 C4H8N2O+ 1 100.0631 1.54 + 101.0233 C4H5O3+ 1 101.0233 -0.17 + 101.071 C4H9N2O+ 1 101.0709 0.69 + 115.0866 C5H11N2O+ 1 115.0866 -0.06 + 141.0657 C6H9N2O2+ 1 141.0659 -1.33 + 143.0815 C6H11N2O2+ 1 143.0815 -0.05 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 55.0176 31931 46 + 58.0649 33772.6 49 + 59.0602 49123.8 71 + 61.0758 166306.1 241 + 70.0286 4769.6 6 + 72.0443 89460.8 129 + 72.0807 12245.5 17 + 73.0283 34459.6 50 + 82.0288 23921.4 34 + 87.0553 65202.6 94 + 99.0318 6441.8 9 + 100.0393 66026.5 95 + 100.0633 5880.4 8 + 101.0233 66595.6 96 + 101.071 21745.4 31 + 115.0866 140106.2 203 + 141.0657 5540.1 8 + 143.0815 688393.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA2938237762PH.txt b/UFZ/MSBNK-UFZ-WANA2938237762PH.txt new file mode 100644 index 00000000000..bd09474e216 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA2938237762PH.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-UFZ-WANA2938237762PH +RECORD_TITLE: Daminozide; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Daminozide +CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H12N2O3 +CH$EXACT_MASS: 160.084792244 +CH$SMILES: CN(C)NC(=O)CCC(O)=O +CH$IUPAC: InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11) +CH$LINK: CAS 1861-26-3 +CH$LINK: CHEBI 4312 +CH$LINK: KEGG C10996 +CH$LINK: PUBCHEM CID:15331 +CH$LINK: INCHIKEY NOQGZXFMHARMLW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14593 +CH$LINK: COMPTOX DTXSID9020370 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.541 min +MS$FOCUSED_ION: BASE_PEAK 161.0927 +MS$FOCUSED_ION: PRECURSOR_M/Z 161.0921 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26756536 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01vo-9800000000-f95cc06cc114be164d7b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0336 C3H4N+ 1 54.0338 -4.67 + 55.0176 C3H3O+ 1 55.0178 -4.85 + 58.065 C3H8N+ 1 58.0651 -2.99 + 59.0602 C2H7N2+ 1 59.0604 -3.64 + 61.0758 C2H9N2+ 1 61.076 -3.16 + 70.0284 C3H4NO+ 1 70.0287 -4.88 + 72.0443 C3H6NO+ 1 72.0444 -1.38 + 72.0807 C4H10N+ 1 72.0808 -1.07 + 73.0283 C3H5O2+ 1 73.0284 -1.13 + 82.0287 C4H4NO+ 1 82.0287 -0.72 + 87.0553 C3H7N2O+ 1 87.0553 0.07 + 99.0314 C4H5NO2+ 1 99.0315 -1 + 100.0393 C4H6NO2+ 1 100.0393 0.15 + 100.063 C4H8N2O+ 1 100.0631 -1.58 + 101.0233 C4H5O3+ 1 101.0233 -0.02 + 101.0709 C4H9N2O+ 1 101.0709 0.09 + 115.0866 C5H11N2O+ 1 115.0866 0.27 + 141.0659 C6H9N2O2+ 1 141.0659 0.08 + 143.0815 C6H11N2O2+ 1 143.0815 0.06 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 54.0336 7981.8 44 + 55.0176 24091.6 135 + 58.065 22441.6 126 + 59.0602 46807.9 262 + 61.0758 91072.9 511 + 70.0284 2799.4 15 + 72.0443 65322.9 367 + 72.0807 11876.8 66 + 73.0283 23773.9 133 + 82.0287 15863.8 89 + 87.0553 51134.6 287 + 99.0314 6073.6 34 + 100.0393 32368.3 181 + 100.063 7850.9 44 + 101.0233 28037.7 157 + 101.0709 12199.7 68 + 115.0866 68429.9 384 + 141.0659 3146 17 + 143.0815 177801 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA293825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA293825AF82PH.txt new file mode 100644 index 00000000000..693170e7a3e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA293825AF82PH.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-UFZ-WANA293825AF82PH +RECORD_TITLE: Daminozide; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Daminozide +CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H12N2O3 +CH$EXACT_MASS: 160.084792244 +CH$SMILES: CN(C)NC(=O)CCC(O)=O +CH$IUPAC: InChI=1S/C6H12N2O3/c1-8(2)7-5(9)3-4-6(10)11/h3-4H2,1-2H3,(H,7,9)(H,10,11) +CH$LINK: CAS 1861-26-3 +CH$LINK: CHEBI 4312 +CH$LINK: KEGG C10996 +CH$LINK: PUBCHEM CID:15331 +CH$LINK: INCHIKEY NOQGZXFMHARMLW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14593 +CH$LINK: COMPTOX DTXSID9020370 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.541 min +MS$FOCUSED_ION: BASE_PEAK 161.0927 +MS$FOCUSED_ION: PRECURSOR_M/Z 161.0921 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26756536 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0c03-9300000000-1af850892175eab1cc7a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0336 C3H4N+ 1 54.0338 -4.6 + 55.0176 C3H3O+ 1 55.0178 -4.64 + 58.0649 C3H8N+ 1 58.0651 -3.65 + 59.0601 C2H7N2+ 1 59.0604 -3.9 + 61.0758 C2H9N2+ 1 61.076 -3.47 + 72.0443 C3H6NO+ 1 72.0444 -1.48 + 72.0807 C4H10N+ 1 72.0808 -0.86 + 73.0283 C3H5O2+ 1 73.0284 -2.08 + 82.0287 C4H4NO+ 1 82.0287 -0.9 + 87.0553 C3H7N2O+ 1 87.0553 -0.19 + 100.0394 C4H6NO2+ 1 100.0393 0.69 + 100.0633 C4H8N2O+ 1 100.0631 1.39 + 101.0233 C4H5O3+ 1 101.0233 -0.25 + 101.071 C4H9N2O+ 1 101.0709 0.62 + 115.0866 C5H11N2O+ 1 115.0866 -0.13 + 143.0814 C6H11N2O2+ 1 143.0815 -0.58 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 54.0336 6080.7 125 + 55.0176 23432.3 482 + 58.0649 12987.2 267 + 59.0601 39457.4 811 + 61.0758 48564.6 999 + 72.0443 35076.7 721 + 72.0807 8180.1 168 + 73.0283 16358 336 + 82.0287 8968.5 184 + 87.0553 30340.9 624 + 100.0394 14133.7 290 + 100.0633 6156.8 126 + 101.0233 10830.9 222 + 101.071 6235 128 + 115.0866 24144.9 496 + 143.0814 39200.2 806 +// diff --git a/UFZ/MSBNK-UFZ-WANA305201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA305201AD6CPH.txt new file mode 100644 index 00000000000..09144bc0652 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA305201AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA305201AD6CPH +RECORD_TITLE: Imazapyr; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imazapyr +CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H15N3O3 +CH$EXACT_MASS: 261.11134134 +CH$SMILES: CC(C)C1(C)N=C(NC1=O)C1=NC=CC=C1C(O)=O +CH$IUPAC: InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19) +CH$LINK: CAS 94795-74-1 +CH$LINK: CHEBI 82021 +CH$LINK: KEGG C18864 +CH$LINK: PUBCHEM CID:54738 +CH$LINK: INCHIKEY CLQMBPJKHLGMQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 49445 +CH$LINK: COMPTOX DTXSID8034665 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.904 min +MS$FOCUSED_ION: BASE_PEAK 262.1196 +MS$FOCUSED_ION: PRECURSOR_M/Z 262.1186 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22875920 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-82efb9d493dc831085f6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 262.1188 C13H16N3O3+ 1 262.1186 0.61 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 262.1188 4913538 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA305203B085PH.txt b/UFZ/MSBNK-UFZ-WANA305203B085PH.txt new file mode 100644 index 00000000000..b59a9994441 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA305203B085PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA305203B085PH +RECORD_TITLE: Imazapyr; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imazapyr +CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H15N3O3 +CH$EXACT_MASS: 261.11134134 +CH$SMILES: CC(C)C1(C)N=C(NC1=O)C1=NC=CC=C1C(O)=O +CH$IUPAC: InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19) +CH$LINK: CAS 94795-74-1 +CH$LINK: CHEBI 82021 +CH$LINK: KEGG C18864 +CH$LINK: PUBCHEM CID:54738 +CH$LINK: INCHIKEY CLQMBPJKHLGMQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 49445 +CH$LINK: COMPTOX DTXSID8034665 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.904 min +MS$FOCUSED_ION: BASE_PEAK 262.1196 +MS$FOCUSED_ION: PRECURSOR_M/Z 262.1186 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22875920 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-b3c4fed11b3471d219c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 217.0969 C12H13N2O2+ 1 217.0972 -1.34 + 220.0713 C10H10N3O3+ 1 220.0717 -1.54 + 234.1238 C12H16N3O2+ 1 234.1237 0.48 + 262.1188 C13H16N3O3+ 1 262.1186 0.72 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 217.0969 9634.5 1 + 220.0713 24834.5 4 + 234.1238 39434.1 7 + 262.1188 5427494.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA305205070APH.txt b/UFZ/MSBNK-UFZ-WANA305205070APH.txt new file mode 100644 index 00000000000..0c347da7851 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA305205070APH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA305205070APH +RECORD_TITLE: Imazapyr; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imazapyr +CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H15N3O3 +CH$EXACT_MASS: 261.11134134 +CH$SMILES: CC(C)C1(C)N=C(NC1=O)C1=NC=CC=C1C(O)=O +CH$IUPAC: InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19) +CH$LINK: CAS 94795-74-1 +CH$LINK: CHEBI 82021 +CH$LINK: KEGG C18864 +CH$LINK: PUBCHEM CID:54738 +CH$LINK: INCHIKEY CLQMBPJKHLGMQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 49445 +CH$LINK: COMPTOX DTXSID8034665 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.904 min +MS$FOCUSED_ION: BASE_PEAK 262.1196 +MS$FOCUSED_ION: PRECURSOR_M/Z 262.1186 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22875920 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-29fb9927d931979b3d77 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0696 C5H9+ 1 69.0699 -3.83 + 86.0964 C5H12N+ 1 86.0964 -0.28 + 149.0348 C7H5N2O2+ 1 149.0346 1.73 + 173.1075 C11H13N2+ 1 173.1073 1.15 + 190.1344 C11H16N3+ 1 190.1339 2.95 + 199.0869 C12H11N2O+ 1 199.0866 1.45 + 202.0614 C10H8N3O2+ 1 202.0611 1.51 + 216.1135 C12H14N3O+ 1 216.1131 1.44 + 217.0973 C12H13N2O2+ 1 217.0972 0.55 + 220.0718 C10H10N3O3+ 1 220.0717 0.47 + 234.1239 C12H16N3O2+ 1 234.1237 0.67 + 244.1082 C13H14N3O2+ 1 244.1081 0.67 + 262.1187 C13H16N3O3+ 1 262.1186 0.37 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 69.0696 4485.3 1 + 86.0964 42192.9 10 + 149.0348 14826 3 + 173.1075 44531.6 11 + 190.1344 11479 2 + 199.0869 10602.1 2 + 202.0614 29152.7 7 + 216.1135 53817.1 13 + 217.0973 277852.1 70 + 220.0718 328182.5 83 + 234.1239 433615.9 109 + 244.1082 29238.1 7 + 262.1187 3938112.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA305211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA305211C9CFPH.txt new file mode 100644 index 00000000000..7bac75cee98 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA305211C9CFPH.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-UFZ-WANA305211C9CFPH +RECORD_TITLE: Imazapyr; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imazapyr +CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H15N3O3 +CH$EXACT_MASS: 261.11134134 +CH$SMILES: CC(C)C1(C)N=C(NC1=O)C1=NC=CC=C1C(O)=O +CH$IUPAC: InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19) +CH$LINK: CAS 94795-74-1 +CH$LINK: CHEBI 82021 +CH$LINK: KEGG C18864 +CH$LINK: PUBCHEM CID:54738 +CH$LINK: INCHIKEY CLQMBPJKHLGMQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 49445 +CH$LINK: COMPTOX DTXSID8034665 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.845 min +MS$FOCUSED_ION: BASE_PEAK 262.1197 +MS$FOCUSED_ION: PRECURSOR_M/Z 262.1186 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24205770 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03xr-0090000000-c64508d260981a4b5e5e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0649 C3H8N+ 1 58.0651 -3.04 + 69.0697 C5H9+ 1 69.0699 -1.85 + 86.0964 C5H12N+ 1 86.0964 0.01 + 97.0648 C6H9O+ 1 97.0648 0.52 + 105.0446 C6H5N2+ 1 105.0447 -0.73 + 114.0915 C6H12NO+ 1 114.0913 1.16 + 147.0554 C8H7N2O+ 1 147.0553 1 + 148.0507 C7H6N3O+ 1 148.0505 0.91 + 149.0346 C7H5N2O2+ 1 149.0346 0.22 + 173.1074 C11H13N2+ 1 173.1073 0.62 + 174.0662 C9H8N3O+ 1 174.0662 0.25 + 175.0866 C10H11N2O+ 1 175.0866 -0.11 + 176.082 C9H10N3O+ 1 176.0818 1.04 + 190.1338 C11H16N3+ 1 190.1339 -0.16 + 191.0692 C9H9N3O2+ 1 191.0689 1.22 + 199.0867 C12H11N2O+ 1 199.0866 0.58 + 202.0612 C10H8N3O2+ 1 202.0611 0.51 + 216.1133 C12H14N3O+ 1 216.1131 0.95 + 217.0973 C12H13N2O2+ 1 217.0972 0.49 + 219.064 C10H9N3O3+ 1 219.0638 0.9 + 220.0717 C10H10N3O3+ 1 220.0717 0.29 + 234.1238 C12H16N3O2+ 1 234.1237 0.4 + 244.1081 C13H14N3O2+ 1 244.1081 0.33 + 262.1187 C13H16N3O3+ 1 262.1186 0.35 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 58.0649 16153.4 3 + 69.0697 205502.9 46 + 86.0964 767985.8 173 + 97.0648 53876.6 12 + 105.0446 29688.1 6 + 114.0915 19544.1 4 + 147.0554 28892.4 6 + 148.0507 96816.5 21 + 149.0346 428195.8 96 + 173.1074 341324.4 77 + 174.0662 30421.5 6 + 175.0866 26442.5 5 + 176.082 22311.4 5 + 190.1338 45720.4 10 + 191.0692 19166.5 4 + 199.0867 198410.1 44 + 202.0612 615968.8 138 + 216.1133 332198.3 74 + 217.0973 3048656.2 687 + 219.064 45785.5 10 + 220.0717 1816899.2 409 + 234.1238 1688441.4 380 + 244.1081 74079.9 16 + 262.1187 4428326 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA305213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA305213D9F1PH.txt new file mode 100644 index 00000000000..810ef4bc2a6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA305213D9F1PH.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-UFZ-WANA305213D9F1PH +RECORD_TITLE: Imazapyr; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imazapyr +CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H15N3O3 +CH$EXACT_MASS: 261.11134134 +CH$SMILES: CC(C)C1(C)N=C(NC1=O)C1=NC=CC=C1C(O)=O +CH$IUPAC: InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19) +CH$LINK: CAS 94795-74-1 +CH$LINK: CHEBI 82021 +CH$LINK: KEGG C18864 +CH$LINK: PUBCHEM CID:54738 +CH$LINK: INCHIKEY CLQMBPJKHLGMQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 49445 +CH$LINK: COMPTOX DTXSID8034665 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.845 min +MS$FOCUSED_ION: BASE_PEAK 262.1197 +MS$FOCUSED_ION: PRECURSOR_M/Z 262.1186 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24205770 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-3390000000-6a6e15e47d8d71846a82 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.065 C3H8N+ 1 58.0651 -2.45 + 67.0541 C5H7+ 1 67.0542 -1.79 + 69.0698 C5H9+ 1 69.0699 -1.51 + 86.0965 C5H12N+ 1 86.0964 0.37 + 97.0648 C6H9O+ 1 97.0648 0.52 + 105.0448 C6H5N2+ 1 105.0447 0.57 + 114.0915 C6H12NO+ 1 114.0913 1.63 + 131.024 C7H3N2O+ 1 131.024 -0.22 + 132.0807 C9H10N+ 1 132.0808 -0.88 + 147.0554 C8H7N2O+ 1 147.0553 0.89 + 148.0507 C7H6N3O+ 1 148.0505 0.91 + 149.0347 C7H5N2O2+ 1 149.0346 0.73 + 166.0614 C7H8N3O2+ 1 166.0611 1.58 + 173.1074 C11H13N2+ 1 173.1073 0.53 + 174.0663 C9H8N3O+ 1 174.0662 0.69 + 175.0868 C10H11N2O+ 1 175.0866 1.03 + 176.0709 C10H10NO2+ 1 176.0706 1.49 + 176.0818 C9H10N3O+ 1 176.0818 -0.43 + 177.0658 C9H9N2O2+ 1 177.0659 -0.47 + 178.0616 C8H8N3O2+ 2 178.0611 2.64 + 190.1344 C11H16N3+ 1 190.1339 2.81 + 191.0691 C9H9N3O2+ 1 191.0689 0.66 + 199.0868 C12H11N2O+ 1 199.0866 0.97 + 201.0537 C10H7N3O2+ 2 201.0533 1.87 + 202.0613 C10H8N3O2+ 1 202.0611 0.82 + 216.1135 C12H14N3O+ 1 216.1131 1.51 + 217.0973 C12H13N2O2+ 1 217.0972 0.77 + 219.0641 C10H9N3O3+ 1 219.0638 1.04 + 220.0717 C10H10N3O3+ 1 220.0717 0.29 + 234.1238 C12H16N3O2+ 1 234.1237 0.59 + 244.1082 C13H14N3O2+ 1 244.1081 0.77 + 262.1188 C13H16N3O3+ 1 262.1186 0.82 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 58.065 18481.5 6 + 67.0541 15148.1 5 + 69.0698 830422.8 283 + 86.0965 1531040.4 523 + 97.0648 82295.9 28 + 105.0448 80682.6 27 + 114.0915 11764 4 + 131.024 41997.2 14 + 132.0807 8582.2 2 + 147.0554 71323.2 24 + 148.0507 216764.7 74 + 149.0347 1288555.8 440 + 166.0614 15818.4 5 + 173.1074 312861.5 106 + 174.0663 286761.7 98 + 175.0868 52088.7 17 + 176.0709 14080.2 4 + 176.0818 37651.5 12 + 177.0658 22029.3 7 + 178.0616 11176.2 3 + 190.1344 10097.1 3 + 191.0691 60789 20 + 199.0868 390214.6 133 + 201.0537 27278.6 9 + 202.0613 1280202.4 437 + 216.1135 269605.4 92 + 217.0973 2922635.5 999 + 219.0641 65718.2 22 + 220.0717 1157850.1 395 + 234.1238 735870.2 251 + 244.1082 27636.6 9 + 262.1188 885274 302 +// diff --git a/UFZ/MSBNK-UFZ-WANA3052155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3052155BE0PH.txt new file mode 100644 index 00000000000..69ba24c60c3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3052155BE0PH.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-UFZ-WANA3052155BE0PH +RECORD_TITLE: Imazapyr; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imazapyr +CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H15N3O3 +CH$EXACT_MASS: 261.11134134 +CH$SMILES: CC(C)C1(C)N=C(NC1=O)C1=NC=CC=C1C(O)=O +CH$IUPAC: InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19) +CH$LINK: CAS 94795-74-1 +CH$LINK: CHEBI 82021 +CH$LINK: KEGG C18864 +CH$LINK: PUBCHEM CID:54738 +CH$LINK: INCHIKEY CLQMBPJKHLGMQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 49445 +CH$LINK: COMPTOX DTXSID8034665 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.845 min +MS$FOCUSED_ION: BASE_PEAK 262.1197 +MS$FOCUSED_ION: PRECURSOR_M/Z 262.1186 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24205770 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kk-7970000000-734f03e10f263c3c1d23 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.065 C3H8N+ 1 58.0651 -2.38 + 67.0542 C5H7+ 1 67.0542 -0.09 + 69.0697 C5H9+ 1 69.0699 -2.07 + 86.0964 C5H12N+ 1 86.0964 -0.08 + 97.0648 C6H9O+ 1 97.0648 -0.11 + 105.0448 C6H5N2+ 1 105.0447 0.65 + 131.0239 C7H3N2O+ 1 131.024 -0.33 + 147.0553 C8H7N2O+ 1 147.0553 0.38 + 148.0506 C7H6N3O+ 1 148.0505 0.39 + 149.0346 C7H5N2O2+ 1 149.0346 0.22 + 173.1074 C11H13N2+ 1 173.1073 0.27 + 174.0662 C9H8N3O+ 1 174.0662 0.16 + 175.0866 C10H11N2O+ 1 175.0866 -0.11 + 176.0703 C10H10NO2+ 1 176.0706 -1.63 + 176.0821 C9H10N3O+ 1 176.0818 1.3 + 177.0658 C9H9N2O2+ 1 177.0659 -0.04 + 178.0609 C8H8N3O2+ 1 178.0611 -0.88 + 191.0691 C9H9N3O2+ 1 191.0689 0.74 + 199.0866 C12H11N2O+ 1 199.0866 0.2 + 201.0534 C10H7N3O2+ 1 201.0533 0.43 + 202.0612 C10H8N3O2+ 1 202.0611 0.44 + 216.1133 C12H14N3O+ 1 216.1131 0.52 + 217.0972 C12H13N2O2+ 1 217.0972 0.21 + 219.0636 C10H9N3O3+ 1 219.0638 -1.25 + 220.0716 C10H10N3O3+ 1 220.0717 -0.2 + 234.1238 C12H16N3O2+ 1 234.1237 0.33 + 262.1187 C13H16N3O3+ 1 262.1186 0.35 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 58.065 16371.8 6 + 67.0542 23583.3 9 + 69.0697 1806791.4 715 + 86.0964 2521596.2 999 + 97.0648 95025.2 37 + 105.0448 147716.5 58 + 131.0239 242994.9 96 + 147.0553 299175.6 118 + 148.0506 375805.9 148 + 149.0346 2398030.8 950 + 173.1074 206746.2 81 + 174.0662 991477.4 392 + 175.0866 88729.7 35 + 176.0703 18022.2 7 + 176.0821 33578.2 13 + 177.0658 30672.4 12 + 178.0609 20011.7 7 + 191.0691 123367.4 48 + 199.0866 450227.2 178 + 201.0534 55800 22 + 202.0612 1637300.8 648 + 216.1133 110552.6 43 + 217.0972 1686328 668 + 219.0636 61852.1 24 + 220.0716 492178.1 194 + 234.1238 176861.2 70 + 262.1187 141272.3 55 +// diff --git a/UFZ/MSBNK-UFZ-WANA3052213166PH.txt b/UFZ/MSBNK-UFZ-WANA3052213166PH.txt new file mode 100644 index 00000000000..0c8cb69d329 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3052213166PH.txt @@ -0,0 +1,138 @@ +ACCESSION: MSBNK-UFZ-WANA3052213166PH +RECORD_TITLE: Imazapyr; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imazapyr +CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H15N3O3 +CH$EXACT_MASS: 261.11134134 +CH$SMILES: CC(C)C1(C)N=C(NC1=O)C1=NC=CC=C1C(O)=O +CH$IUPAC: InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19) +CH$LINK: CAS 94795-74-1 +CH$LINK: CHEBI 82021 +CH$LINK: KEGG C18864 +CH$LINK: PUBCHEM CID:54738 +CH$LINK: INCHIKEY CLQMBPJKHLGMQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 49445 +CH$LINK: COMPTOX DTXSID8034665 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.912 min +MS$FOCUSED_ION: BASE_PEAK 262.1196 +MS$FOCUSED_ION: PRECURSOR_M/Z 262.1186 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 28598478 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kk-6920000000-a87d48e909bd6cfcec08 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0649 C3H8N+ 1 58.0651 -3.65 + 67.054 C5H7+ 1 67.0542 -2.7 + 69.0698 C5H9+ 1 69.0699 -1.3 + 70.065 C4H8N+ 1 70.0651 -2.17 + 71.0729 C4H9N+ 1 71.073 -0.59 + 72.0443 C3H6NO+ 1 72.0444 -1.16 + 78.0338 C5H4N+ 1 78.0338 -0.44 + 79.0417 C5H5N+ 1 79.0417 0.16 + 86.0965 C5H12N+ 1 86.0964 0.56 + 96.0445 C5H6NO+ 1 96.0444 1.04 + 97.0649 C6H9O+ 1 97.0648 0.92 + 103.029 C6H3N2+ 1 103.0291 -0.24 + 104.0371 C6H4N2+ 1 104.0369 1.52 + 105.0448 C6H5N2+ 1 105.0447 0.7 + 106.0288 C6H4NO+ 1 106.0287 0.53 + 107.0606 C6H7N2+ 1 107.0604 2.46 + 121.0396 C6H5N2O+ 1 121.0396 -0.21 + 124.0394 C6H6NO2+ 1 124.0393 1.01 + 131.0241 C7H3N2O+ 1 131.024 0.73 + 132.0812 C9H10N+ 1 132.0808 3.18 + 133.0398 C7H5N2O+ 1 133.0396 0.96 + 136.0392 C7H6NO2+ 1 136.0393 -0.92 + 147.0555 C8H7N2O+ 1 147.0553 1.33 + 148.0507 C7H6N3O+ 1 148.0505 1.13 + 149.0347 C7H5N2O2+ 1 149.0346 0.85 + 156.0686 C10H8N2+ 1 156.0682 2.4 + 158.0843 C10H10N2+ 1 158.0838 2.74 + 171.0919 C11H11N2+ 1 171.0917 1.32 + 172.0509 C9H6N3O+ 1 172.0505 2.09 + 173.0586 C9H7N3O+ 1 173.0584 1.46 + 173.1075 C11H13N2+ 1 173.1073 0.95 + 174.0664 C9H8N3O+ 1 174.0662 0.93 + 175.0867 C10H11N2O+ 1 175.0866 0.91 + 176.0823 C9H10N3O+ 1 176.0818 2.57 + 177.0659 C9H9N2O2+ 1 177.0659 0.26 + 184.0635 C11H8N2O+ 1 184.0631 1.96 + 191.0691 C9H9N3O2+ 1 191.0689 0.78 + 199.0869 C12H11N2O+ 1 199.0866 1.42 + 201.0536 C10H7N3O2+ 1 201.0533 1.4 + 202.0613 C10H8N3O2+ 1 202.0611 0.88 + 216.1137 C12H14N3O+ 1 216.1131 2.5 + 217.0973 C12H13N2O2+ 1 217.0972 0.84 + 219.0641 C10H9N3O3+ 1 219.0638 1.32 + 220.0718 C10H10N3O3+ 1 220.0717 0.42 + 234.1239 C12H16N3O2+ 1 234.1237 0.76 + 262.1187 C13H16N3O3+ 1 262.1186 0.46 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 58.0649 11286.5 5 + 67.054 31315.8 14 + 69.0698 1806407.4 840 + 70.065 8784.7 4 + 71.0729 13628 6 + 72.0443 11063.2 5 + 78.0338 35111.3 16 + 79.0417 12750 5 + 86.0965 2148202 999 + 96.0445 15047.9 6 + 97.0649 54219.9 25 + 103.029 12313.4 5 + 104.0371 64615.6 30 + 105.0448 148053.8 68 + 106.0288 8611.2 4 + 107.0606 13244.7 6 + 121.0396 15918.1 7 + 124.0394 37491.3 17 + 131.0241 627334.4 291 + 132.0812 8953.9 4 + 133.0398 115654.5 53 + 136.0392 23556 10 + 147.0555 602437.2 280 + 148.0507 300100.5 139 + 149.0347 2044975.5 950 + 156.0686 7318.5 3 + 158.0843 10575.3 4 + 171.0919 23006.5 10 + 172.0509 5518.9 2 + 173.0586 59962.1 27 + 173.1075 63153.8 29 + 174.0664 1092736 508 + 175.0867 50676.7 23 + 176.0823 16144 7 + 177.0659 17302.2 8 + 184.0635 13275.6 6 + 191.0691 97849.8 45 + 199.0869 213061.7 99 + 201.0536 67533.5 31 + 202.0613 1008747.1 469 + 216.1137 17984.5 8 + 217.0973 379740.5 176 + 219.0641 15261.8 7 + 220.0718 112397.5 52 + 234.1239 19950.3 9 + 262.1187 7668.4 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA3052237762PH.txt b/UFZ/MSBNK-UFZ-WANA3052237762PH.txt new file mode 100644 index 00000000000..0c243f9ba13 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3052237762PH.txt @@ -0,0 +1,138 @@ +ACCESSION: MSBNK-UFZ-WANA3052237762PH +RECORD_TITLE: Imazapyr; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imazapyr +CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H15N3O3 +CH$EXACT_MASS: 261.11134134 +CH$SMILES: CC(C)C1(C)N=C(NC1=O)C1=NC=CC=C1C(O)=O +CH$IUPAC: InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19) +CH$LINK: CAS 94795-74-1 +CH$LINK: CHEBI 82021 +CH$LINK: KEGG C18864 +CH$LINK: PUBCHEM CID:54738 +CH$LINK: INCHIKEY CLQMBPJKHLGMQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 49445 +CH$LINK: COMPTOX DTXSID8034665 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.912 min +MS$FOCUSED_ION: BASE_PEAK 262.1196 +MS$FOCUSED_ION: PRECURSOR_M/Z 262.1186 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 28598478 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00lb-5900000000-d7204eee546a56b84c40 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.065 C3H8N+ 1 58.0651 -1.94 + 67.0541 C5H7+ 1 67.0542 -1.9 + 69.0698 C5H9+ 1 69.0699 -1.3 + 70.065 C4H8N+ 1 70.0651 -2.5 + 71.0729 C4H9N+ 1 71.073 -0.7 + 72.0443 C3H6NO+ 1 72.0444 -1.8 + 78.0338 C5H4N+ 1 78.0338 0.05 + 79.0417 C5H5N+ 1 79.0417 0.74 + 86.0965 C5H12N+ 1 86.0964 0.47 + 94.0288 C5H4NO+ 1 94.0287 0.27 + 96.0445 C5H6NO+ 1 96.0444 0.73 + 97.0648 C6H9O+ 1 97.0648 0.21 + 103.0291 C6H3N2+ 1 103.0291 0.35 + 104.037 C6H4N2+ 1 104.0369 0.71 + 105.0448 C6H5N2+ 1 105.0447 0.63 + 106.0288 C6H4NO+ 1 106.0287 1.03 + 107.0605 C6H7N2+ 1 107.0604 0.97 + 108.0445 C6H6NO+ 1 108.0444 0.87 + 110.06 C6H8NO+ 1 110.06 0.02 + 121.0397 C6H5N2O+ 1 121.0396 0.74 + 124.0394 C6H6NO2+ 1 124.0393 0.58 + 130.065 C9H8N+ 1 130.0651 -1 + 131.0241 C7H3N2O+ 1 131.024 0.61 + 133.0397 C7H5N2O+ 1 133.0396 0.38 + 136.0396 C7H6NO2+ 1 136.0393 2.11 + 145.063 C8H7N3+ 1 145.0634 -2.79 + 146.0718 C8H8N3+ 1 146.0713 3.6 + 147.0555 C8H7N2O+ 1 147.0553 1.12 + 148.0507 C7H6N3O+ 1 148.0505 1.03 + 149.0347 C7H5N2O2+ 1 149.0346 0.75 + 156.069 C10H8N2+ 1 156.0682 4.94 + 158.0845 C10H10N2+ 1 158.0838 4.09 + 171.0919 C11H11N2+ 1 171.0917 1.58 + 172.0513 C9H6N3O+ 2 172.0505 4.22 + 173.0585 C9H7N3O+ 1 173.0584 1.02 + 173.1076 C11H13N2+ 1 173.1073 1.48 + 174.0663 C9H8N3O+ 1 174.0662 0.84 + 175.0866 C10H11N2O+ 1 175.0866 0.21 + 177.0661 C9H9N2O2+ 1 177.0659 1.29 + 184.0631 C11H8N2O+ 1 184.0631 -0.12 + 191.0691 C9H9N3O2+ 1 191.0689 0.94 + 199.0868 C12H11N2O+ 1 199.0866 1.19 + 201.0536 C10H7N3O2+ 1 201.0533 1.56 + 202.0613 C10H8N3O2+ 1 202.0611 0.73 + 217.0973 C12H13N2O2+ 1 217.0972 0.84 + 220.0718 C10H10N3O3+ 1 220.0717 0.49 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 58.065 10072.3 5 + 67.0541 35286.9 20 + 69.0698 1567470.8 918 + 70.065 14644.8 8 + 71.0729 45418.5 26 + 72.0443 7076.8 4 + 78.0338 113273.7 66 + 79.0417 29990.5 17 + 86.0965 1704498 999 + 94.0288 16630.5 9 + 96.0445 70970.5 41 + 97.0648 23508 13 + 103.0291 45628 26 + 104.037 137513.3 80 + 105.0448 184133.2 107 + 106.0288 27742.2 16 + 107.0605 14949.4 8 + 108.0445 10334.5 6 + 110.06 11770.5 6 + 121.0397 41992.3 24 + 124.0394 95252.2 55 + 130.065 9121.8 5 + 131.0241 1116942 654 + 133.0397 223298.4 130 + 136.0396 24172.7 14 + 145.063 9261.9 5 + 146.0718 8210.7 4 + 147.0555 843404.8 494 + 148.0507 206361 120 + 149.0347 1493692 875 + 156.069 8857 5 + 158.0845 11507.5 6 + 171.0919 15823.5 9 + 172.0513 8905.3 5 + 173.0585 44002.6 25 + 173.1076 16813.2 9 + 174.0663 801877.8 469 + 175.0866 32615.9 19 + 177.0661 14295.3 8 + 184.0631 18889.5 11 + 191.0691 59396.1 34 + 199.0868 74459.9 43 + 201.0536 23120.9 13 + 202.0613 478673.3 280 + 217.0973 51631.5 30 + 220.0718 16832.8 9 +// diff --git a/UFZ/MSBNK-UFZ-WANA305225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA305225AF82PH.txt new file mode 100644 index 00000000000..26031a67632 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA305225AF82PH.txt @@ -0,0 +1,124 @@ +ACCESSION: MSBNK-UFZ-WANA305225AF82PH +RECORD_TITLE: Imazapyr; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Imazapyr +CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H15N3O3 +CH$EXACT_MASS: 261.11134134 +CH$SMILES: CC(C)C1(C)N=C(NC1=O)C1=NC=CC=C1C(O)=O +CH$IUPAC: InChI=1S/C13H15N3O3/c1-7(2)13(3)12(19)15-10(16-13)9-8(11(17)18)5-4-6-14-9/h4-7H,1-3H3,(H,17,18)(H,15,16,19) +CH$LINK: CAS 94795-74-1 +CH$LINK: CHEBI 82021 +CH$LINK: KEGG C18864 +CH$LINK: PUBCHEM CID:54738 +CH$LINK: INCHIKEY CLQMBPJKHLGMQK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 49445 +CH$LINK: COMPTOX DTXSID8034665 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-275 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 5.912 min +MS$FOCUSED_ION: BASE_PEAK 262.1196 +MS$FOCUSED_ION: PRECURSOR_M/Z 262.1186 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 28598478 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00lb-5900000000-b5fe64aff967968cc792 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0651 C3H8N+ 1 58.0651 -0.43 + 67.0541 C5H7+ 1 67.0542 -1.79 + 69.0698 C5H9+ 1 69.0699 -1.19 + 70.065 C4H8N+ 1 70.0651 -1.63 + 71.0729 C4H9N+ 1 71.073 -1.02 + 78.0338 C5H4N+ 1 78.0338 0.24 + 79.0417 C5H5N+ 1 79.0417 0.16 + 86.0965 C5H12N+ 1 86.0964 0.65 + 94.0288 C5H4NO+ 1 94.0287 0.68 + 96.0445 C5H6NO+ 1 96.0444 0.81 + 97.0648 C6H9O+ 1 97.0648 0.45 + 103.0291 C6H3N2+ 1 103.0291 0.72 + 104.037 C6H4N2+ 1 104.0369 0.71 + 105.0448 C6H5N2+ 1 105.0447 0.7 + 106.0288 C6H4NO+ 1 106.0287 1.03 + 107.0606 C6H7N2+ 1 107.0604 1.75 + 108.0445 C6H6NO+ 1 108.0444 0.66 + 110.06 C6H8NO+ 1 110.06 0.02 + 121.0397 C6H5N2O+ 1 121.0396 0.49 + 124.0394 C6H6NO2+ 1 124.0393 0.82 + 130.0652 C9H8N+ 1 130.0651 0.64 + 131.0241 C7H3N2O+ 1 131.024 0.85 + 133.0397 C7H5N2O+ 1 133.0396 0.5 + 136.0393 C7H6NO2+ 1 136.0393 -0.14 + 145.0641 C8H7N3+ 1 145.0634 4.15 + 146.0715 C8H8N3+ 1 146.0713 1.61 + 147.0555 C8H7N2O+ 1 147.0553 1.12 + 148.0506 C7H6N3O+ 1 148.0505 0.51 + 149.0347 C7H5N2O2+ 1 149.0346 0.85 + 156.0686 C10H8N2+ 1 156.0682 2.3 + 171.0919 C11H11N2+ 1 171.0917 1.32 + 172.0503 C9H6N3O+ 1 172.0505 -1.46 + 173.0588 C9H7N3O+ 1 173.0584 2.34 + 174.0664 C9H8N3O+ 1 174.0662 1.02 + 184.0632 C11H8N2O+ 1 184.0631 0.71 + 191.0689 C9H9N3O2+ 1 191.0689 0.06 + 199.0865 C12H11N2O+ 1 199.0866 -0.49 + 202.0613 C10H8N3O2+ 1 202.0611 0.95 + 217.0968 C12H13N2O2+ 1 217.0972 -1.41 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 58.0651 9702.7 7 + 67.0541 36083.3 27 + 69.0698 1219996.2 937 + 70.065 16052.6 12 + 71.0729 102771.5 78 + 78.0338 271916.9 208 + 79.0417 62014.6 47 + 86.0965 1141080.1 876 + 94.0288 40883.2 31 + 96.0445 148158.5 113 + 97.0648 12245.2 9 + 103.0291 141833.7 108 + 104.037 191233.5 146 + 105.0448 223950.1 172 + 106.0288 44092.3 33 + 107.0606 15899.8 12 + 108.0445 12506.7 9 + 110.06 10652.5 8 + 121.0397 104006.6 79 + 124.0394 126251.2 96 + 130.0652 12434.7 9 + 131.0241 1300562.5 999 + 133.0397 228362 175 + 136.0393 13950.4 10 + 145.0641 7740.2 5 + 146.0715 11859.1 9 + 147.0555 812568.2 624 + 148.0506 119236.4 91 + 149.0347 913021.4 701 + 156.0686 11080.2 8 + 171.0919 12920.1 9 + 172.0503 6324.4 4 + 173.0588 24800.2 19 + 174.0664 364354.8 279 + 184.0632 11136.4 8 + 191.0689 30118 23 + 199.0865 24537.1 18 + 202.0613 179621.2 137 + 217.0968 8915.9 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA3076213166PM.txt b/UFZ/MSBNK-UFZ-WANA3076213166PM.txt new file mode 100644 index 00000000000..1b8af42f920 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3076213166PM.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-UFZ-WANA3076213166PM +RECORD_TITLE: (Methoxymethyl)triphenylphosphonium; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: (Methoxymethyl)triphenylphosphonium +CH$NAME: methoxymethyl(triphenyl)phosphanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H20OP +CH$EXACT_MASS: 307.124628310091 +CH$SMILES: COC[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C20H20OP/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 +CH$LINK: PUBCHEM CID:2723799 +CH$LINK: INCHIKEY SDMCZCALYDCRBH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2005990 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.556 min +MS$FOCUSED_ION: BASE_PEAK 307.1254 +MS$FOCUSED_ION: PRECURSOR_M/Z 307.1246 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25181494 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01q9-0940000000-4dbfcff62c22281cb5bc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0543 C6H7+ 1 79.0542 1.07 + 91.0543 C7H7+ 1 91.0542 1.08 + 108.0123 C6H5P+ 1 108.0123 0.08 + 141.0697 C11H9+ 1 141.0699 -1.26 + 152.062 C12H8+ 1 152.0621 -0.17 + 165.0697 C13H9+ 1 165.0699 -1.13 + 183.0357 C12H8P+ 1 183.0358 -0.62 + 185.0513 C12H10P+ 1 185.0515 -1.11 + 197.0514 C13H10P+ 1 197.0515 -0.1 + 261.0826 C18H14P+ 1 261.0828 -0.62 + 262.0905 C18H15P+ 1 262.0906 -0.2 + 263.0982 C18H16P+ 1 263.0984 -0.84 + 277.1141 C19H18P+ 1 277.1141 0.07 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 79.0543 15594.2 12 + 91.0543 36395.9 28 + 108.0123 389096.7 300 + 141.0697 16328.7 12 + 152.062 78875.1 61 + 165.0697 28257.4 21 + 183.0357 1291527.4 999 + 185.0513 380077.7 293 + 197.0514 44274.5 34 + 261.0826 355167.7 274 + 262.0905 273898.9 211 + 263.0982 169913.4 131 + 277.1141 285156.7 220 +// diff --git a/UFZ/MSBNK-UFZ-WANA3076237762PM.txt b/UFZ/MSBNK-UFZ-WANA3076237762PM.txt new file mode 100644 index 00000000000..08400834c2c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3076237762PM.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-UFZ-WANA3076237762PM +RECORD_TITLE: (Methoxymethyl)triphenylphosphonium; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: (Methoxymethyl)triphenylphosphonium +CH$NAME: methoxymethyl(triphenyl)phosphanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H20OP +CH$EXACT_MASS: 307.124628310091 +CH$SMILES: COC[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C20H20OP/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 +CH$LINK: PUBCHEM CID:2723799 +CH$LINK: INCHIKEY SDMCZCALYDCRBH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2005990 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.556 min +MS$FOCUSED_ION: BASE_PEAK 307.1254 +MS$FOCUSED_ION: PRECURSOR_M/Z 307.1246 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25181494 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0910000000-ad507859ad8622a7ce45 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0542 C6H7+ 1 79.0542 -0.38 + 91.0541 C7H7+ 1 91.0542 -1.01 + 107.0044 C6H4P+ 1 107.0045 -0.63 + 108.0123 C6H5P+ 1 108.0123 -0.34 + 109.0201 C6H6P+ 1 109.0202 -0.21 + 141.07 C11H9+ 1 141.0699 0.68 + 152.062 C12H8+ 1 152.0621 -0.07 + 154.0772 C12H10+ 1 154.0777 -3.37 + 159.0359 C10H8P+ 1 159.0358 0.76 + 165.0696 C13H9+ 1 165.0699 -1.4 + 170.0283 C11H7P+ 1 170.028 1.59 + 183.0356 C12H8P+ 1 183.0358 -1.04 + 185.0512 C12H10P+ 1 185.0515 -1.61 + 196.0439 C13H9P+ 1 196.0436 1.44 + 197.0514 C13H10P+ 1 197.0515 -0.17 + 199.0673 C13H12P+ 1 199.0671 1.18 + 261.0824 C18H14P+ 1 261.0828 -1.2 + 262.0911 C18H15P+ 1 262.0906 2.12 + 263.0983 C18H16P+ 1 263.0984 -0.37 + 277.1139 C19H18P+ 1 277.1141 -0.59 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 79.0542 10954.5 12 + 91.0541 18221.7 20 + 107.0044 18887.8 21 + 108.0123 253511.2 291 + 109.0201 4130.5 4 + 141.07 16422.8 18 + 152.062 36568.1 42 + 154.0772 4821.7 5 + 159.0359 3917 4 + 165.0696 18767.2 21 + 170.0283 5907.2 6 + 183.0356 868187.4 999 + 185.0512 168249.8 193 + 196.0439 5143.6 5 + 197.0514 9240.9 10 + 199.0673 4524.4 5 + 261.0824 147110 169 + 262.0911 40715.3 46 + 263.0983 40527.2 46 + 277.1139 55598 63 +// diff --git a/UFZ/MSBNK-UFZ-WANA307625AF82PM.txt b/UFZ/MSBNK-UFZ-WANA307625AF82PM.txt new file mode 100644 index 00000000000..b1cad6195fa --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA307625AF82PM.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-UFZ-WANA307625AF82PM +RECORD_TITLE: (Methoxymethyl)triphenylphosphonium; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: (Methoxymethyl)triphenylphosphonium +CH$NAME: methoxymethyl(triphenyl)phosphanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H20OP +CH$EXACT_MASS: 307.124628310091 +CH$SMILES: COC[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C20H20OP/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 +CH$LINK: PUBCHEM CID:2723799 +CH$LINK: INCHIKEY SDMCZCALYDCRBH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2005990 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.556 min +MS$FOCUSED_ION: BASE_PEAK 307.1254 +MS$FOCUSED_ION: PRECURSOR_M/Z 307.1246 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25181494 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-1dc704dc372610fcb230 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0543 C6H7+ 1 79.0542 0.3 + 91.0543 C7H7+ 1 91.0542 0.33 + 107.0045 C6H4P+ 1 107.0045 0.16 + 108.0124 C6H5P+ 1 108.0123 0.15 + 141.0699 C11H9+ 1 141.0699 0.47 + 152.0621 C12H8+ 1 152.0621 0.13 + 154.0774 C12H10+ 1 154.0777 -2.18 + 159.0358 C10H8P+ 1 159.0358 -0.3 + 165.0698 C13H9+ 1 165.0699 -0.2 + 170.0282 C11H7P+ 1 170.028 1.32 + 183.0357 C12H8P+ 1 183.0358 -0.54 + 185.0513 C12H10P+ 1 185.0515 -0.7 + 195.0361 C13H8P+ 1 195.0358 1.26 + 196.0437 C13H9P+ 1 196.0436 0.5 + 197.051 C13H10P+ 1 197.0515 -2.34 + 199.0665 C13H12P+ 1 199.0671 -3.27 + 261.0825 C18H14P+ 1 261.0828 -0.85 + 262.0909 C18H15P+ 1 262.0906 1.08 + 263.0983 C18H16P+ 1 263.0984 -0.26 + 277.1141 C19H18P+ 1 277.1141 0.07 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 79.0543 3455.8 5 + 91.0543 7502 12 + 107.0045 27568 47 + 108.0124 118862.1 203 + 141.0699 11249.6 19 + 152.0621 23899.2 40 + 154.0774 3746 6 + 159.0358 3304 5 + 165.0698 9291.9 15 + 170.0282 7052.1 12 + 183.0357 584393.7 999 + 185.0513 58693.8 100 + 195.0361 2047.7 3 + 196.0437 3384.7 5 + 197.051 1919.1 3 + 199.0665 4379 7 + 261.0825 40608.9 69 + 262.0909 4075.1 6 + 263.0983 7380.8 12 + 277.1141 7329.3 12 +// diff --git a/UFZ/MSBNK-UFZ-WANA307701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA307701AD6CPH.txt new file mode 100644 index 00000000000..d30073931b0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA307701AD6CPH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA307701AD6CPH +RECORD_TITLE: 1,3-Dimethyl-2-imidazolidinone; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 1,3-Dimethyl-2-imidazolidinone +CH$NAME: 1,3-dimethylimidazolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H10N2O +CH$EXACT_MASS: 114.07931294 +CH$SMILES: CN1CCN(C)C1=O +CH$IUPAC: InChI=1S/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3 +CH$LINK: CAS 80-73-9 +CH$LINK: CHEBI 193015 +CH$LINK: PUBCHEM CID:6661 +CH$LINK: INCHIKEY CYSGHNMQYZDMIA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6409 +CH$LINK: COMPTOX DTXSID1073153 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-130 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.038 min +MS$FOCUSED_ION: BASE_PEAK 115.0868 +MS$FOCUSED_ION: PRECURSOR_M/Z 115.0866 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15848135 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-62930836ec9c394b88c8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 115.0865 C5H11N2O+ 1 115.0866 -1.19 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 115.0865 287208.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA307703B085PH.txt b/UFZ/MSBNK-UFZ-WANA307703B085PH.txt new file mode 100644 index 00000000000..71d402a6a3f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA307703B085PH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA307703B085PH +RECORD_TITLE: 1,3-Dimethyl-2-imidazolidinone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 1,3-Dimethyl-2-imidazolidinone +CH$NAME: 1,3-dimethylimidazolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H10N2O +CH$EXACT_MASS: 114.07931294 +CH$SMILES: CN1CCN(C)C1=O +CH$IUPAC: InChI=1S/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3 +CH$LINK: CAS 80-73-9 +CH$LINK: CHEBI 193015 +CH$LINK: PUBCHEM CID:6661 +CH$LINK: INCHIKEY CYSGHNMQYZDMIA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6409 +CH$LINK: COMPTOX DTXSID1073153 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-130 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.038 min +MS$FOCUSED_ION: BASE_PEAK 115.0868 +MS$FOCUSED_ION: PRECURSOR_M/Z 115.0866 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15848135 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-ee425fb178a8356a652a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.76 + 58.0648 C3H8N+ 1 58.0651 -4.89 + 87.0916 C4H11N2+ 1 87.0917 -0.3 + 115.0866 C5H11N2O+ 1 115.0866 0.2 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 56.0492 3513.3 1 + 58.0648 13691.5 4 + 87.0916 23453.1 7 + 115.0866 2940295.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA307705070APH.txt b/UFZ/MSBNK-UFZ-WANA307705070APH.txt new file mode 100644 index 00000000000..cd50eefd3d0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA307705070APH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA307705070APH +RECORD_TITLE: 1,3-Dimethyl-2-imidazolidinone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 1,3-Dimethyl-2-imidazolidinone +CH$NAME: 1,3-dimethylimidazolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H10N2O +CH$EXACT_MASS: 114.07931294 +CH$SMILES: CN1CCN(C)C1=O +CH$IUPAC: InChI=1S/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3 +CH$LINK: CAS 80-73-9 +CH$LINK: CHEBI 193015 +CH$LINK: PUBCHEM CID:6661 +CH$LINK: INCHIKEY CYSGHNMQYZDMIA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6409 +CH$LINK: COMPTOX DTXSID1073153 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-130 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.038 min +MS$FOCUSED_ION: BASE_PEAK 115.0868 +MS$FOCUSED_ION: PRECURSOR_M/Z 115.0866 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15848135 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-08a7267fe23be74b691b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 87.0916 C4H11N2+ 1 87.0917 -0.48 + 115.0865 C5H11N2O+ 1 115.0866 -0.39 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 87.0916 31589.4 17 + 115.0865 1805728.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA307711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA307711C9CFPH.txt new file mode 100644 index 00000000000..7d9b1cfdec2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA307711C9CFPH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA307711C9CFPH +RECORD_TITLE: 1,3-Dimethyl-2-imidazolidinone; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 1,3-Dimethyl-2-imidazolidinone +CH$NAME: 1,3-dimethylimidazolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H10N2O +CH$EXACT_MASS: 114.07931294 +CH$SMILES: CN1CCN(C)C1=O +CH$IUPAC: InChI=1S/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3 +CH$LINK: CAS 80-73-9 +CH$LINK: CHEBI 193015 +CH$LINK: PUBCHEM CID:6661 +CH$LINK: INCHIKEY CYSGHNMQYZDMIA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6409 +CH$LINK: COMPTOX DTXSID1073153 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-130 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.041 min +MS$FOCUSED_ION: BASE_PEAK 115.0869 +MS$FOCUSED_ION: PRECURSOR_M/Z 115.0866 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22227208 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-0043a543a30661af9da7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.1 + 58.0649 C3H8N+ 1 58.0651 -3.17 + 87.0917 C4H11N2+ 1 87.0917 0.57 + 115.0867 C5H11N2O+ 1 115.0866 0.59 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 56.0493 34498.3 6 + 58.0649 214562.5 38 + 87.0917 193282.2 34 + 115.0867 5571282.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA307713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA307713D9F1PH.txt new file mode 100644 index 00000000000..4370609b5b0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA307713D9F1PH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA307713D9F1PH +RECORD_TITLE: 1,3-Dimethyl-2-imidazolidinone; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 1,3-Dimethyl-2-imidazolidinone +CH$NAME: 1,3-dimethylimidazolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H10N2O +CH$EXACT_MASS: 114.07931294 +CH$SMILES: CN1CCN(C)C1=O +CH$IUPAC: InChI=1S/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3 +CH$LINK: CAS 80-73-9 +CH$LINK: CHEBI 193015 +CH$LINK: PUBCHEM CID:6661 +CH$LINK: INCHIKEY CYSGHNMQYZDMIA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6409 +CH$LINK: COMPTOX DTXSID1073153 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-130 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.041 min +MS$FOCUSED_ION: BASE_PEAK 115.0869 +MS$FOCUSED_ION: PRECURSOR_M/Z 115.0866 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22227208 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-1900000000-58fef83eac84f99b7472 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.98 + 58.0649 C3H8N+ 1 58.0651 -3.56 + 72.0681 C3H8N2+ 1 72.0682 -0.7 + 87.0917 C4H11N2+ 1 87.0917 0.31 + 115.0866 C5H11N2O+ 1 115.0866 0.32 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 56.0493 48577.6 13 + 58.0649 366750.7 101 + 72.0681 4668.3 1 + 87.0917 253710.4 70 + 115.0866 3599754.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA3077155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3077155BE0PH.txt new file mode 100644 index 00000000000..b1f9afddb4c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3077155BE0PH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA3077155BE0PH +RECORD_TITLE: 1,3-Dimethyl-2-imidazolidinone; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 1,3-Dimethyl-2-imidazolidinone +CH$NAME: 1,3-dimethylimidazolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H10N2O +CH$EXACT_MASS: 114.07931294 +CH$SMILES: CN1CCN(C)C1=O +CH$IUPAC: InChI=1S/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3 +CH$LINK: CAS 80-73-9 +CH$LINK: CHEBI 193015 +CH$LINK: PUBCHEM CID:6661 +CH$LINK: INCHIKEY CYSGHNMQYZDMIA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6409 +CH$LINK: COMPTOX DTXSID1073153 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-130 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.041 min +MS$FOCUSED_ION: BASE_PEAK 115.0869 +MS$FOCUSED_ION: PRECURSOR_M/Z 115.0866 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22227208 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-3900000000-c616d203a6d3ab0c95f3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -3.92 + 58.0649 C3H8N+ 1 58.0651 -3.76 + 72.0681 C3H8N2+ 1 72.0682 -1.76 + 87.0917 C4H11N2+ 1 87.0917 0.14 + 115.0866 C5H11N2O+ 1 115.0866 0.19 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 56.0493 60361.1 24 + 58.0649 522036.2 213 + 72.0681 9114.9 3 + 87.0917 256883.9 105 + 115.0866 2439726 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA3077213166PH.txt b/UFZ/MSBNK-UFZ-WANA3077213166PH.txt new file mode 100644 index 00000000000..d21886121a9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3077213166PH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA3077213166PH +RECORD_TITLE: 1,3-Dimethyl-2-imidazolidinone; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 1,3-Dimethyl-2-imidazolidinone +CH$NAME: 1,3-dimethylimidazolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H10N2O +CH$EXACT_MASS: 114.07931294 +CH$SMILES: CN1CCN(C)C1=O +CH$IUPAC: InChI=1S/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3 +CH$LINK: CAS 80-73-9 +CH$LINK: CHEBI 193015 +CH$LINK: PUBCHEM CID:6661 +CH$LINK: INCHIKEY CYSGHNMQYZDMIA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6409 +CH$LINK: COMPTOX DTXSID1073153 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-130 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.996 min +MS$FOCUSED_ION: BASE_PEAK 115.0869 +MS$FOCUSED_ION: PRECURSOR_M/Z 115.0866 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33594136 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-5900000000-2a7fa25def2d0036d4cf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.75 + 58.0648 C3H8N+ 1 58.0651 -4.83 + 72.068 C3H8N2+ 1 72.0682 -2.62 + 86.0835 C4H10N2+ 1 86.0838 -3.57 + 87.0916 C4H11N2+ 1 87.0917 -0.64 + 113.0709 C5H9N2O+ 1 113.0709 -0.28 + 115.0865 C5H11N2O+ 1 115.0866 -0.66 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 56.0492 164107.1 37 + 58.0648 1658048.6 375 + 72.068 28465.6 6 + 86.0835 14416 3 + 87.0916 627301.2 141 + 113.0709 22814.4 5 + 115.0865 4413873 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA3077237762PH.txt b/UFZ/MSBNK-UFZ-WANA3077237762PH.txt new file mode 100644 index 00000000000..917cea57801 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3077237762PH.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-UFZ-WANA3077237762PH +RECORD_TITLE: 1,3-Dimethyl-2-imidazolidinone; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 1,3-Dimethyl-2-imidazolidinone +CH$NAME: 1,3-dimethylimidazolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H10N2O +CH$EXACT_MASS: 114.07931294 +CH$SMILES: CN1CCN(C)C1=O +CH$IUPAC: InChI=1S/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3 +CH$LINK: CAS 80-73-9 +CH$LINK: CHEBI 193015 +CH$LINK: PUBCHEM CID:6661 +CH$LINK: INCHIKEY CYSGHNMQYZDMIA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6409 +CH$LINK: COMPTOX DTXSID1073153 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-130 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.996 min +MS$FOCUSED_ION: BASE_PEAK 115.0869 +MS$FOCUSED_ION: PRECURSOR_M/Z 115.0866 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33594136 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-066r-8900000000-f6e0ea5f9dccc6d143e1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.75 + 58.0649 C3H8N+ 1 58.0651 -4.51 + 72.068 C3H8N2+ 1 72.0682 -2.3 + 85.0759 C4H9N2+ 1 85.076 -1.01 + 86.0837 C4H10N2+ 1 86.0838 -1.98 + 87.0916 C4H11N2+ 1 87.0917 -0.56 + 99.0554 C4H7N2O+ 1 99.0553 0.79 + 100.0627 C4H8N2O+ 1 100.0631 -4.18 + 113.071 C5H9N2O+ 1 113.0709 0.13 + 115.0865 C5H11N2O+ 1 115.0866 -0.39 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 56.0492 186094.3 59 + 58.0649 2067523.9 662 + 72.068 36015.7 11 + 85.0759 9461.4 3 + 86.0837 15097.2 4 + 87.0916 593148 189 + 99.0554 19550 6 + 100.0627 6262.7 2 + 113.071 28563.9 9 + 115.0865 3119726.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA307725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA307725AF82PH.txt new file mode 100644 index 00000000000..a47170cd570 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA307725AF82PH.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-UFZ-WANA307725AF82PH +RECORD_TITLE: 1,3-Dimethyl-2-imidazolidinone; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 1,3-Dimethyl-2-imidazolidinone +CH$NAME: 1,3-dimethylimidazolidin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H10N2O +CH$EXACT_MASS: 114.07931294 +CH$SMILES: CN1CCN(C)C1=O +CH$IUPAC: InChI=1S/C5H10N2O/c1-6-3-4-7(2)5(6)8/h3-4H2,1-2H3 +CH$LINK: CAS 80-73-9 +CH$LINK: CHEBI 193015 +CH$LINK: PUBCHEM CID:6661 +CH$LINK: INCHIKEY CYSGHNMQYZDMIA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6409 +CH$LINK: COMPTOX DTXSID1073153 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-130 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.996 min +MS$FOCUSED_ION: BASE_PEAK 115.0869 +MS$FOCUSED_ION: PRECURSOR_M/Z 115.0866 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33594136 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0aor-9600000000-cc102de2bde292463068 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -4.95 + 58.0648 C3H8N+ 1 58.0651 -4.9 + 72.068 C3H8N2+ 1 72.0682 -2.83 + 85.0759 C4H9N2+ 1 85.076 -1.28 + 86.0838 C4H10N2+ 1 86.0838 -1 + 87.0916 C4H11N2+ 1 87.0917 -0.99 + 99.0552 C4H7N2O+ 1 99.0553 -0.83 + 100.063 C4H8N2O+ 1 100.0631 -0.97 + 113.071 C5H9N2O+ 1 113.0709 0.19 + 115.0865 C5H11N2O+ 1 115.0866 -0.79 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 56.0492 182481.1 93 + 58.0648 1945687.5 999 + 72.068 39642.9 20 + 85.0759 6383.1 3 + 86.0838 21828.9 11 + 87.0916 457139.4 234 + 99.0552 47448.9 24 + 100.063 12396.4 6 + 113.071 35756 18 + 115.0865 1905654.1 978 +// diff --git a/UFZ/MSBNK-UFZ-WANA308301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA308301AD6CPH.txt new file mode 100644 index 00000000000..a55bc0730a3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA308301AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA308301AD6CPH +RECORD_TITLE: 2-Hydroxyquinoline; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Hydroxyquinoline +CH$NAME: 1H-quinolin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H7NO +CH$EXACT_MASS: 145.052763844 +CH$SMILES: OC1=NC2=CC=CC=C2C=C1 +CH$IUPAC: InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) +CH$LINK: CAS 59-31-4 +CH$LINK: CHEBI 16365 +CH$LINK: KEGG C06415 +CH$LINK: PUBCHEM CID:6038 +CH$LINK: INCHIKEY LISFMEBWQUVKPJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5816 +CH$LINK: COMPTOX DTXSID1058769 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-160 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.007 min +MS$FOCUSED_ION: BASE_PEAK 245.1367 +MS$FOCUSED_ION: PRECURSOR_M/Z 146.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 461774.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-9cce657e2851a7d09662 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 146.0606 C9H8NO+ 1 146.06 3.81 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 146.0606 574816.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA308303B085PH.txt b/UFZ/MSBNK-UFZ-WANA308303B085PH.txt new file mode 100644 index 00000000000..3ae77a97cfa --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA308303B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA308303B085PH +RECORD_TITLE: 2-Hydroxyquinoline; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Hydroxyquinoline +CH$NAME: 1H-quinolin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H7NO +CH$EXACT_MASS: 145.052763844 +CH$SMILES: OC1=NC2=CC=CC=C2C=C1 +CH$IUPAC: InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) +CH$LINK: CAS 59-31-4 +CH$LINK: CHEBI 16365 +CH$LINK: KEGG C06415 +CH$LINK: PUBCHEM CID:6038 +CH$LINK: INCHIKEY LISFMEBWQUVKPJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5816 +CH$LINK: COMPTOX DTXSID1058769 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-160 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.007 min +MS$FOCUSED_ION: BASE_PEAK 245.1367 +MS$FOCUSED_ION: PRECURSOR_M/Z 146.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 461774.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-dfd3daa2e31dd979dc04 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 146.0603 C9H8NO+ 1 146.06 2.03 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 146.0603 1683424.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA308305070APH.txt b/UFZ/MSBNK-UFZ-WANA308305070APH.txt new file mode 100644 index 00000000000..a8c7ea2507b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA308305070APH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA308305070APH +RECORD_TITLE: 2-Hydroxyquinoline; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Hydroxyquinoline +CH$NAME: 1H-quinolin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H7NO +CH$EXACT_MASS: 145.052763844 +CH$SMILES: OC1=NC2=CC=CC=C2C=C1 +CH$IUPAC: InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) +CH$LINK: CAS 59-31-4 +CH$LINK: CHEBI 16365 +CH$LINK: KEGG C06415 +CH$LINK: PUBCHEM CID:6038 +CH$LINK: INCHIKEY LISFMEBWQUVKPJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5816 +CH$LINK: COMPTOX DTXSID1058769 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-160 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.007 min +MS$FOCUSED_ION: BASE_PEAK 245.1367 +MS$FOCUSED_ION: PRECURSOR_M/Z 146.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 461774.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-ae71d3f67f8189287695 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 128.0492 C9H6N+ 1 128.0495 -2.22 + 146.06 C9H8NO+ 1 146.06 0.05 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 128.0492 8244 2 + 146.06 3942298 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA308311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA308311C9CFPH.txt new file mode 100644 index 00000000000..de6f687473c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA308311C9CFPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA308311C9CFPH +RECORD_TITLE: 2-Hydroxyquinoline; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Hydroxyquinoline +CH$NAME: 1H-quinolin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H7NO +CH$EXACT_MASS: 145.052763844 +CH$SMILES: OC1=NC2=CC=CC=C2C=C1 +CH$IUPAC: InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) +CH$LINK: CAS 59-31-4 +CH$LINK: CHEBI 16365 +CH$LINK: KEGG C06415 +CH$LINK: PUBCHEM CID:6038 +CH$LINK: INCHIKEY LISFMEBWQUVKPJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5816 +CH$LINK: COMPTOX DTXSID1058769 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-160 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.015 min +MS$FOCUSED_ION: BASE_PEAK 240.1815 +MS$FOCUSED_ION: PRECURSOR_M/Z 146.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 612080.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-150074f838087b650aae +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 128.05 C9H6N+ 1 128.0495 4.44 + 146.0606 C9H8NO+ 1 146.06 3.91 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 128.05 11936.2 12 + 146.0606 972207.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA308313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA308313D9F1PH.txt new file mode 100644 index 00000000000..bda53368d30 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA308313D9F1PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA308313D9F1PH +RECORD_TITLE: 2-Hydroxyquinoline; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Hydroxyquinoline +CH$NAME: 1H-quinolin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H7NO +CH$EXACT_MASS: 145.052763844 +CH$SMILES: OC1=NC2=CC=CC=C2C=C1 +CH$IUPAC: InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) +CH$LINK: CAS 59-31-4 +CH$LINK: CHEBI 16365 +CH$LINK: KEGG C06415 +CH$LINK: PUBCHEM CID:6038 +CH$LINK: INCHIKEY LISFMEBWQUVKPJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5816 +CH$LINK: COMPTOX DTXSID1058769 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-160 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.015 min +MS$FOCUSED_ION: BASE_PEAK 240.1815 +MS$FOCUSED_ION: PRECURSOR_M/Z 146.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 612080.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-1514955ee3c718b8b84c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 128.0497 C9H6N+ 1 128.0495 1.46 + 146.0602 C9H8NO+ 1 146.06 1.3 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 128.0497 155165.2 72 + 146.0602 2124030.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA3083155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3083155BE0PH.txt new file mode 100644 index 00000000000..a270ddc890f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3083155BE0PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA3083155BE0PH +RECORD_TITLE: 2-Hydroxyquinoline; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Hydroxyquinoline +CH$NAME: 1H-quinolin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H7NO +CH$EXACT_MASS: 145.052763844 +CH$SMILES: OC1=NC2=CC=CC=C2C=C1 +CH$IUPAC: InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) +CH$LINK: CAS 59-31-4 +CH$LINK: CHEBI 16365 +CH$LINK: KEGG C06415 +CH$LINK: PUBCHEM CID:6038 +CH$LINK: INCHIKEY LISFMEBWQUVKPJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5816 +CH$LINK: COMPTOX DTXSID1058769 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-160 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.015 min +MS$FOCUSED_ION: BASE_PEAK 240.1815 +MS$FOCUSED_ION: PRECURSOR_M/Z 146.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 612080.69 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-a51d400dfe31ae4a0f1b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 128.0495 C9H6N+ 1 128.0495 0.15 + 146.06 C9H8NO+ 1 146.06 0.05 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 128.0495 1085552.8 201 + 146.06 5377610.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA3083213166PH.txt b/UFZ/MSBNK-UFZ-WANA3083213166PH.txt new file mode 100644 index 00000000000..8517949a69f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3083213166PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA3083213166PH +RECORD_TITLE: 2-Hydroxyquinoline; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Hydroxyquinoline +CH$NAME: 1H-quinolin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H7NO +CH$EXACT_MASS: 145.052763844 +CH$SMILES: OC1=NC2=CC=CC=C2C=C1 +CH$IUPAC: InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) +CH$LINK: CAS 59-31-4 +CH$LINK: CHEBI 16365 +CH$LINK: KEGG C06415 +CH$LINK: PUBCHEM CID:6038 +CH$LINK: INCHIKEY LISFMEBWQUVKPJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5816 +CH$LINK: COMPTOX DTXSID1058769 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-160 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.023 min +MS$FOCUSED_ION: BASE_PEAK 240.1815 +MS$FOCUSED_ION: PRECURSOR_M/Z 146.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1051414.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-b638b271d805d1209d64 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 118.0655 C8H8N+ 1 118.0651 3.38 + 128.05 C9H6N+ 1 128.0495 4.11 + 146.0606 C9H8NO+ 1 146.06 4.03 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 118.0655 1512.8 1 + 128.05 481254.8 422 + 146.0606 1137156.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA3083237762PH.txt b/UFZ/MSBNK-UFZ-WANA3083237762PH.txt new file mode 100644 index 00000000000..2fe948d6856 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3083237762PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA3083237762PH +RECORD_TITLE: 2-Hydroxyquinoline; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Hydroxyquinoline +CH$NAME: 1H-quinolin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H7NO +CH$EXACT_MASS: 145.052763844 +CH$SMILES: OC1=NC2=CC=CC=C2C=C1 +CH$IUPAC: InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) +CH$LINK: CAS 59-31-4 +CH$LINK: CHEBI 16365 +CH$LINK: KEGG C06415 +CH$LINK: PUBCHEM CID:6038 +CH$LINK: INCHIKEY LISFMEBWQUVKPJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5816 +CH$LINK: COMPTOX DTXSID1058769 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-160 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.023 min +MS$FOCUSED_ION: BASE_PEAK 240.1815 +MS$FOCUSED_ION: PRECURSOR_M/Z 146.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1051414.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-002b-0900000000-7c0f1c8046f71c85f830 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 1 77.0386 0.88 + 91.0543 C7H7+ 1 91.0542 1.02 + 101.0387 C8H5+ 1 101.0386 0.91 + 118.0654 C8H8N+ 1 118.0651 2.22 + 128.0496 C9H6N+ 1 128.0495 0.89 + 146.0602 C9H8NO+ 1 146.06 0.8 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 77.0386 4529.2 2 + 91.0543 6116.6 3 + 101.0387 3205 1 + 118.0654 7273.4 4 + 128.0496 1569841.9 880 + 146.0602 1780563.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA308325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA308325AF82PH.txt new file mode 100644 index 00000000000..9e802a31331 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA308325AF82PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA308325AF82PH +RECORD_TITLE: 2-Hydroxyquinoline; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Hydroxyquinoline +CH$NAME: 1H-quinolin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H7NO +CH$EXACT_MASS: 145.052763844 +CH$SMILES: OC1=NC2=CC=CC=C2C=C1 +CH$IUPAC: InChI=1S/C9H7NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-6H,(H,10,11) +CH$LINK: CAS 59-31-4 +CH$LINK: CHEBI 16365 +CH$LINK: KEGG C06415 +CH$LINK: PUBCHEM CID:6038 +CH$LINK: INCHIKEY LISFMEBWQUVKPJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5816 +CH$LINK: COMPTOX DTXSID1058769 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-160 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.023 min +MS$FOCUSED_ION: BASE_PEAK 240.1815 +MS$FOCUSED_ION: PRECURSOR_M/Z 146.06 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1051414.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004j-0900000000-2e18e125bf998a4bb392 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 1 77.0386 -0.41 + 91.0543 C7H7+ 1 91.0542 0.27 + 95.0492 C6H7O+ 1 95.0491 0.32 + 101.0386 C8H5+ 1 101.0386 0.3 + 118.0652 C8H8N+ 1 118.0651 0.47 + 128.0495 C9H6N+ 1 128.0495 -0.06 + 146.06 C9H8NO+ 1 146.06 -0.04 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 77.0385 47443.5 10 + 91.0543 37164.6 8 + 95.0492 7507.6 1 + 101.0386 27397 6 + 118.0652 15831.1 3 + 128.0495 4328072.5 999 + 146.06 2955202.8 682 +// diff --git a/UFZ/MSBNK-UFZ-WANA308611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA308611C9CFPH.txt new file mode 100644 index 00000000000..98c6ce2b744 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA308611C9CFPH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA308611C9CFPH +RECORD_TITLE: Ciclopirox; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ciclopirox +CH$NAME: 6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H17NO2 +CH$EXACT_MASS: 207.125928784 +CH$SMILES: CC1=CC(=O)N(O)C(=C1)C1CCCCC1 +CH$IUPAC: InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3 +CH$LINK: CAS 29342-05-0 +CH$LINK: CHEBI 453011 +CH$LINK: KEGG D03488 +CH$LINK: PUBCHEM CID:2749 +CH$LINK: INCHIKEY SCKYRAXSEDYPSA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2647 +CH$LINK: COMPTOX DTXSID9048564 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.211 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 208.1332 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 714056.88 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0090000000-1d7a49a854edde03ebd6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0385 C4H5+ 1 53.0386 -2.35 + 81.07 C6H9+ 1 81.0699 1.61 + 82.0652 C5H8N+ 1 82.0651 1.46 + 94.0654 C6H8N+ 1 94.0651 2.63 + 122.0605 C7H8NO+ 1 122.06 4.14 + 123.0683 C7H9NO+ 1 123.0679 3.42 + 136.0762 C8H10NO+ 1 136.0757 3.69 + 162.1283 C11H16N+ 1 162.1277 3.65 + 190.1234 C12H16NO+ 1 190.1226 3.95 + 208.1339 C12H18NO2+ 1 208.1332 3.19 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 53.0385 1141.7 2 + 81.07 3590.7 7 + 82.0652 1793.6 3 + 94.0654 2227.5 4 + 122.0605 2648.4 5 + 123.0683 3462.8 7 + 136.0762 2968.9 6 + 162.1283 6128 13 + 190.1234 1987.3 4 + 208.1339 453868.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA308613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA308613D9F1PH.txt new file mode 100644 index 00000000000..cfc561e04ce --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA308613D9F1PH.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-UFZ-WANA308613D9F1PH +RECORD_TITLE: Ciclopirox; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ciclopirox +CH$NAME: 6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H17NO2 +CH$EXACT_MASS: 207.125928784 +CH$SMILES: CC1=CC(=O)N(O)C(=C1)C1CCCCC1 +CH$IUPAC: InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3 +CH$LINK: CAS 29342-05-0 +CH$LINK: CHEBI 453011 +CH$LINK: KEGG D03488 +CH$LINK: PUBCHEM CID:2749 +CH$LINK: INCHIKEY SCKYRAXSEDYPSA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2647 +CH$LINK: COMPTOX DTXSID9048564 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.211 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 208.1332 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 714056.88 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-1190000000-430d19360cacf56cdd31 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.26 + 55.0541 C4H7+ 1 55.0542 -1.66 + 79.0545 C6H7+ 1 79.0542 3.64 + 80.0498 C5H6N+ 1 80.0495 3.84 + 81.0702 C6H9+ 1 81.0699 3.87 + 82.0654 C5H8N+ 1 82.0651 3.6 + 83.0858 C6H11+ 1 83.0855 3.72 + 94.0656 C6H8N+ 1 94.0651 4.9 + 105.0703 C8H9+ 1 105.0699 3.79 + 108.0447 C6H6NO+ 1 108.0444 3.14 + 110.0603 C6H8NO+ 1 110.06 2.59 + 123.0683 C7H9NO+ 1 123.0679 3.79 + 136.0763 C8H10NO+ 1 136.0757 4.14 + 148.0764 C9H10NO+ 1 148.0757 4.47 + 149.084 C9H11NO+ 1 149.0835 3.52 + 150.0919 C9H12NO+ 1 150.0913 4 + 162.092 C10H12NO+ 1 162.0913 4.37 + 162.1284 C11H16N+ 1 162.1277 4.22 + 208.134 C12H18NO2+ 1 208.1332 3.92 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 53.0386 4165.9 11 + 55.0541 2262.5 6 + 79.0545 1571.5 4 + 80.0498 4126 11 + 81.0702 13918.6 39 + 82.0654 4522.8 12 + 83.0858 1522.1 4 + 94.0656 9138.4 25 + 105.0703 2760.7 7 + 108.0447 2327.9 6 + 110.0603 1467.6 4 + 123.0683 10397.4 29 + 136.0763 14499.1 41 + 148.0764 2454 6 + 149.084 1298.1 3 + 150.0919 1324.4 3 + 162.092 4926.8 14 + 162.1284 16928.7 48 + 208.134 351434 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA3086155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3086155BE0PH.txt new file mode 100644 index 00000000000..d9364a7edaa --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3086155BE0PH.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-UFZ-WANA3086155BE0PH +RECORD_TITLE: Ciclopirox; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Ciclopirox +CH$NAME: 6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H17NO2 +CH$EXACT_MASS: 207.125928784 +CH$SMILES: CC1=CC(=O)N(O)C(=C1)C1CCCCC1 +CH$IUPAC: InChI=1S/C12H17NO2/c1-9-7-11(13(15)12(14)8-9)10-5-3-2-4-6-10/h7-8,10,15H,2-6H2,1H3 +CH$LINK: CAS 29342-05-0 +CH$LINK: CHEBI 453011 +CH$LINK: KEGG D03488 +CH$LINK: PUBCHEM CID:2749 +CH$LINK: INCHIKEY SCKYRAXSEDYPSA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2647 +CH$LINK: COMPTOX DTXSID9048564 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-220 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.211 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 208.1332 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 714056.88 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-4690000000-f66e6e8d576111e5d0c7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0386 C4H5+ 1 53.0386 -0.4 + 55.0543 C4H7+ 1 55.0542 0.49 + 67.0542 C5H7+ 1 67.0542 0.03 + 79.0546 C6H7+ 1 79.0542 4.89 + 80.0498 C5H6N+ 1 80.0495 4.13 + 81.0702 C6H9+ 1 81.0699 4.34 + 82.0655 C5H8N+ 1 82.0651 3.97 + 83.0858 C6H11+ 1 83.0855 2.89 + 91.0547 C7H7+ 1 91.0542 4.81 + 94.0656 C6H8N+ 1 94.0651 4.57 + 105.0703 C8H9+ 1 105.0699 4.15 + 107.0733 C7H9N+ 1 107.073 3.16 + 108.0449 C6H6NO+ 1 108.0444 4.91 + 119.0861 C9H11+ 1 119.0855 4.73 + 120.0813 C8H10N+ 1 120.0808 4.78 + 122.0606 C7H8NO+ 1 122.06 4.26 + 123.0683 C7H9NO+ 1 123.0679 3.85 + 124.076 C7H10NO+ 1 124.0757 2.65 + 126.0555 C6H8NO2+ 1 126.055 4.54 + 134.0968 C9H12N+ 1 134.0964 2.89 + 136.0763 C8H10NO+ 1 136.0757 4.48 + 148.0762 C9H10NO+ 1 148.0757 3.55 + 149.0835 C9H11NO+ 1 149.0835 -0.27 + 150.092 C9H12NO+ 1 150.0913 4.61 + 162.092 C10H12NO+ 1 162.0913 4.27 + 162.1284 C11H16N+ 1 162.1277 3.94 + 176.1076 C11H14NO+ 1 176.107 3.26 + 191.1312 C12H17NO+ 1 191.1305 4.1 + 208.1341 C12H18NO2+ 1 208.1332 4.14 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 53.0386 12728.8 63 + 55.0543 6419.5 31 + 67.0542 2538.9 12 + 79.0546 4935.2 24 + 80.0498 9213.5 45 + 81.0702 25218.7 125 + 82.0655 7110.3 35 + 83.0858 3811.7 18 + 91.0547 2674 13 + 94.0656 18205.4 90 + 105.0703 5168.9 25 + 107.0733 2006.9 9 + 108.0449 5399.1 26 + 119.0861 2048.8 10 + 120.0813 5027 24 + 122.0606 9874.4 49 + 123.0683 18182.4 90 + 124.076 1589.6 7 + 126.0555 2305.8 11 + 134.0968 3069.7 15 + 136.0763 37252.3 185 + 148.0762 5178.5 25 + 149.0835 1545.7 7 + 150.092 2488.2 12 + 162.092 12984.5 64 + 162.1284 20636.5 102 + 176.1076 1538.7 7 + 191.1312 1961.6 9 + 208.1341 200912.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA308701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA308701AD6CPH.txt new file mode 100644 index 00000000000..559835b3bc2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA308701AD6CPH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA308701AD6CPH +RECORD_TITLE: 7-(Ethylamino)-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 7-(Ethylamino)-4-methylcoumarin +CH$NAME: 2H-1-Benzopyran-2-one, 7-(ethylamino)-4-methyl- +CH$NAME: 7-(ethylamino)-4-methylchromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13NO2 +CH$EXACT_MASS: 203.094628656 +CH$SMILES: CCNC1=CC=C2C(C)=CC(=O)OC2=C1 +CH$IUPAC: InChI=1S/C12H13NO2/c1-3-13-9-4-5-10-8(2)6-12(14)15-11(10)7-9/h4-7,13H,3H2,1-2H3 +CH$LINK: CAS 91-44-1 +CH$LINK: PUBCHEM CID:120061 +CH$LINK: INCHIKEY OTNIKUTWXUODJZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 107184 +CH$LINK: COMPTOX DTXSID1067417 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.615 min +MS$FOCUSED_ION: BASE_PEAK 204.1027 +MS$FOCUSED_ION: PRECURSOR_M/Z 204.1019 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 46539956 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-b449398604ab981580ae +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 204.102 C12H14NO2+ 1 204.1019 0.22 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 204.102 20897728 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA308703B085PH.txt b/UFZ/MSBNK-UFZ-WANA308703B085PH.txt new file mode 100644 index 00000000000..4a0bf71a682 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA308703B085PH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA308703B085PH +RECORD_TITLE: 7-(Ethylamino)-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 7-(Ethylamino)-4-methylcoumarin +CH$NAME: 2H-1-Benzopyran-2-one, 7-(ethylamino)-4-methyl- +CH$NAME: 7-(ethylamino)-4-methylchromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13NO2 +CH$EXACT_MASS: 203.094628656 +CH$SMILES: CCNC1=CC=C2C(C)=CC(=O)OC2=C1 +CH$IUPAC: InChI=1S/C12H13NO2/c1-3-13-9-4-5-10-8(2)6-12(14)15-11(10)7-9/h4-7,13H,3H2,1-2H3 +CH$LINK: CAS 91-44-1 +CH$LINK: PUBCHEM CID:120061 +CH$LINK: INCHIKEY OTNIKUTWXUODJZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 107184 +CH$LINK: COMPTOX DTXSID1067417 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.615 min +MS$FOCUSED_ION: BASE_PEAK 204.1027 +MS$FOCUSED_ION: PRECURSOR_M/Z 204.1019 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 46539956 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-b449398604ab981580ae +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 204.102 C12H14NO2+ 1 204.1019 0.67 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 204.102 22524648 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA308705070APH.txt b/UFZ/MSBNK-UFZ-WANA308705070APH.txt new file mode 100644 index 00000000000..36aaeb00244 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA308705070APH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA308705070APH +RECORD_TITLE: 7-(Ethylamino)-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 7-(Ethylamino)-4-methylcoumarin +CH$NAME: 2H-1-Benzopyran-2-one, 7-(ethylamino)-4-methyl- +CH$NAME: 7-(ethylamino)-4-methylchromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13NO2 +CH$EXACT_MASS: 203.094628656 +CH$SMILES: CCNC1=CC=C2C(C)=CC(=O)OC2=C1 +CH$IUPAC: InChI=1S/C12H13NO2/c1-3-13-9-4-5-10-8(2)6-12(14)15-11(10)7-9/h4-7,13H,3H2,1-2H3 +CH$LINK: CAS 91-44-1 +CH$LINK: PUBCHEM CID:120061 +CH$LINK: INCHIKEY OTNIKUTWXUODJZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 107184 +CH$LINK: COMPTOX DTXSID1067417 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.615 min +MS$FOCUSED_ION: BASE_PEAK 204.1027 +MS$FOCUSED_ION: PRECURSOR_M/Z 204.1019 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 46539956 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-da4b58d6d61a7dd8810a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 175.0624 C10H9NO2+ 1 175.0628 -1.99 + 176.0711 C10H10NO2+ 1 176.0706 2.71 + 204.102 C12H14NO2+ 1 204.1019 0.37 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 175.0624 37175.4 1 + 176.0711 25067.7 1 + 204.102 24185430 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA308711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA308711C9CFPH.txt new file mode 100644 index 00000000000..ca47cdc10e3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA308711C9CFPH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA308711C9CFPH +RECORD_TITLE: 7-(Ethylamino)-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 7-(Ethylamino)-4-methylcoumarin +CH$NAME: 2H-1-Benzopyran-2-one, 7-(ethylamino)-4-methyl- +CH$NAME: 7-(ethylamino)-4-methylchromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13NO2 +CH$EXACT_MASS: 203.094628656 +CH$SMILES: CCNC1=CC=C2C(C)=CC(=O)OC2=C1 +CH$IUPAC: InChI=1S/C12H13NO2/c1-3-13-9-4-5-10-8(2)6-12(14)15-11(10)7-9/h4-7,13H,3H2,1-2H3 +CH$LINK: CAS 91-44-1 +CH$LINK: PUBCHEM CID:120061 +CH$LINK: INCHIKEY OTNIKUTWXUODJZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 107184 +CH$LINK: COMPTOX DTXSID1067417 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.685 min +MS$FOCUSED_ION: BASE_PEAK 204.1027 +MS$FOCUSED_ION: PRECURSOR_M/Z 204.1019 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33868312 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-c4e8d8b8151acd0826b3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 118.0652 C8H8N+ 1 118.0651 0.47 + 130.065 C9H8N+ 1 130.0651 -0.78 + 131.073 C9H9N+ 1 131.073 0.16 + 132.0808 C9H10N+ 1 132.0808 0.28 + 145.0886 C10H11N+ 1 145.0886 -0.11 + 148.1121 C10H14N+ 1 148.1121 0.19 + 160.1121 C11H14N+ 1 160.1121 0.28 + 175.0628 C10H9NO2+ 1 175.0628 0.36 + 176.0706 C10H10NO2+ 1 176.0706 -0.15 + 176.1071 C11H14NO+ 1 176.107 0.84 + 204.1019 C12H14NO2+ 1 204.1019 0.21 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 118.0652 11128.7 1 + 130.065 22733 2 + 131.073 19740.6 1 + 132.0808 25065.3 2 + 145.0886 12950.6 1 + 148.1121 74842.5 6 + 160.1121 131727.6 11 + 175.0628 42390.1 3 + 176.0706 36373.9 3 + 176.1071 90793.2 8 + 204.1019 10988180 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA308713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA308713D9F1PH.txt new file mode 100644 index 00000000000..e46079a480e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA308713D9F1PH.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-UFZ-WANA308713D9F1PH +RECORD_TITLE: 7-(Ethylamino)-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 7-(Ethylamino)-4-methylcoumarin +CH$NAME: 2H-1-Benzopyran-2-one, 7-(ethylamino)-4-methyl- +CH$NAME: 7-(ethylamino)-4-methylchromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13NO2 +CH$EXACT_MASS: 203.094628656 +CH$SMILES: CCNC1=CC=C2C(C)=CC(=O)OC2=C1 +CH$IUPAC: InChI=1S/C12H13NO2/c1-3-13-9-4-5-10-8(2)6-12(14)15-11(10)7-9/h4-7,13H,3H2,1-2H3 +CH$LINK: CAS 91-44-1 +CH$LINK: PUBCHEM CID:120061 +CH$LINK: INCHIKEY OTNIKUTWXUODJZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 107184 +CH$LINK: COMPTOX DTXSID1067417 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.685 min +MS$FOCUSED_ION: BASE_PEAK 204.1027 +MS$FOCUSED_ION: PRECURSOR_M/Z 204.1019 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33868312 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0290000000-1ddc804649a064ab4b21 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.0131 C3H2NO+ 1 68.0131 -0.19 + 91.0542 C7H7+ 1 91.0542 0.2 + 96.0444 C5H6NO+ 1 96.0444 0.48 + 103.0543 C8H7+ 1 103.0542 0.69 + 105.0699 C8H9+ 1 105.0699 0.45 + 106.065 C7H8N+ 1 106.0651 -1.05 + 117.0575 C8H7N+ 1 117.0573 1.58 + 117.07 C9H9+ 1 117.0699 1.29 + 118.0652 C8H8N+ 1 118.0651 0.66 + 119.0729 C8H9N+ 1 119.073 -0.05 + 130.0652 C9H8N+ 1 130.0651 0.86 + 131.0492 C9H7O+ 1 131.0491 0.67 + 131.073 C9H9N+ 1 131.073 0.51 + 132.0808 C9H10N+ 1 132.0808 0.51 + 134.0965 C9H12N+ 1 134.0964 0.73 + 144.0809 C10H10N+ 1 144.0808 0.84 + 145.0887 C10H11N+ 1 145.0886 0.52 + 146.0595 C9H8NO+ 1 146.06 -4.03 + 147.0681 C9H9NO+ 1 147.0679 1.39 + 148.1122 C10H14N+ 1 148.1121 0.81 + 158.0968 C11H12N+ 1 158.0964 2.13 + 159.1044 C11H13N+ 1 159.1043 1.05 + 160.1122 C11H14N+ 1 160.1121 0.76 + 161.0836 C10H11NO+ 1 161.0835 0.51 + 162.0916 C10H12NO+ 1 162.0913 1.73 + 164.071 C9H10NO2+ 1 164.0706 2.5 + 175.063 C10H9NO2+ 1 175.0628 0.97 + 176.0709 C10H10NO2+ 1 176.0706 1.67 + 176.1071 C11H14NO+ 1 176.107 0.84 + 189.0786 C11H11NO2+ 1 189.0784 0.94 + 204.102 C12H14NO2+ 1 204.1019 0.58 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 68.0131 13999.4 1 + 91.0542 21935.7 3 + 96.0444 17626.9 2 + 103.0543 10412.5 1 + 105.0699 14044.4 1 + 106.065 11724 1 + 117.0575 12577.5 1 + 117.07 13778.7 1 + 118.0652 45603.1 6 + 119.0729 10607 1 + 130.0652 121227.6 16 + 131.0492 7407.8 1 + 131.073 107177.6 14 + 132.0808 99864.8 13 + 134.0965 17803.8 2 + 144.0809 73525 10 + 145.0887 53672.2 7 + 146.0595 8536.5 1 + 147.0681 41598.7 5 + 148.1122 483430.2 66 + 158.0968 37148.7 5 + 159.1044 11982.9 1 + 160.1122 324101.2 44 + 161.0836 52609.1 7 + 162.0916 21545.2 2 + 164.071 12794.9 1 + 175.063 66283.4 9 + 176.0709 45155.5 6 + 176.1071 250647.9 34 + 189.0786 33705.3 4 + 204.102 7272903.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA3087155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3087155BE0PH.txt new file mode 100644 index 00000000000..a09d8c4f8ee --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3087155BE0PH.txt @@ -0,0 +1,125 @@ +ACCESSION: MSBNK-UFZ-WANA3087155BE0PH +RECORD_TITLE: 7-(Ethylamino)-4-methylcoumarin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 7-(Ethylamino)-4-methylcoumarin +CH$NAME: 2H-1-Benzopyran-2-one, 7-(ethylamino)-4-methyl- +CH$NAME: 7-(ethylamino)-4-methylchromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H13NO2 +CH$EXACT_MASS: 203.094628656 +CH$SMILES: CCNC1=CC=C2C(C)=CC(=O)OC2=C1 +CH$IUPAC: InChI=1S/C12H13NO2/c1-3-13-9-4-5-10-8(2)6-12(14)15-11(10)7-9/h4-7,13H,3H2,1-2H3 +CH$LINK: CAS 91-44-1 +CH$LINK: PUBCHEM CID:120061 +CH$LINK: INCHIKEY OTNIKUTWXUODJZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 107184 +CH$LINK: COMPTOX DTXSID1067417 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.685 min +MS$FOCUSED_ION: BASE_PEAK 204.1027 +MS$FOCUSED_ION: PRECURSOR_M/Z 204.1019 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33868312 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0890000000-4532f0a1318dead31a35 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.013 C3H2NO+ 1 68.0131 -1.76 + 91.0543 C7H7+ 1 91.0542 0.62 + 96.0445 C5H6NO+ 1 96.0444 0.8 + 103.0542 C8H7+ 1 103.0542 -0.27 + 105.07 C8H9+ 1 105.0699 0.81 + 106.0652 C7H8N+ 1 106.0651 0.82 + 115.0544 C9H7+ 1 115.0542 1.11 + 117.0574 C8H7N+ 1 117.0573 0.66 + 117.0699 C9H9+ 1 117.0699 0.31 + 118.0652 C8H8N+ 1 118.0651 0.59 + 119.073 C8H9N+ 1 119.073 0.53 + 120.0809 C8H10N+ 1 120.0808 0.97 + 128.0623 C10H8+ 1 128.0621 2.16 + 130.0652 C9H8N+ 1 130.0651 0.75 + 131.0493 C9H7O+ 1 131.0491 1.49 + 131.073 C9H9N+ 1 131.073 0.51 + 132.0809 C9H10N+ 1 132.0808 0.63 + 133.0649 C9H9O+ 1 133.0648 1.12 + 134.0601 C8H8NO+ 1 134.06 0.34 + 134.0965 C9H12N+ 1 134.0964 0.5 + 138.0916 C8H12NO+ 1 138.0913 1.64 + 143.0733 C10H9N+ 1 143.073 2.55 + 143.0853 C11H11+ 1 143.0855 -1.73 + 144.0809 C10H10N+ 1 144.0808 1.16 + 145.0887 C10H11N+ 1 145.0886 0.73 + 146.0602 C9H8NO+ 1 146.06 0.88 + 147.068 C9H9NO+ 1 147.0679 0.98 + 148.1122 C10H14N+ 1 148.1121 0.81 + 158.0966 C11H12N+ 1 158.0964 0.87 + 159.1045 C11H13N+ 1 159.1043 1.53 + 160.1122 C11H14N+ 1 160.1121 0.66 + 161.0836 C10H11NO+ 1 161.0835 0.7 + 162.0914 C10H12NO+ 1 162.0913 0.51 + 164.0707 C9H10NO2+ 1 164.0706 0.36 + 174.0916 C11H12NO+ 1 174.0913 1.27 + 175.063 C10H9NO2+ 1 175.0628 1.32 + 176.0707 C10H10NO2+ 1 176.0706 0.71 + 176.1071 C11H14NO+ 1 176.107 0.84 + 189.0787 C11H11NO2+ 1 189.0784 1.26 + 204.102 C12H14NO2+ 1 204.1019 0.66 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 68.013 28361.4 8 + 91.0543 48097 14 + 96.0445 19296.7 5 + 103.0542 35169.8 10 + 105.07 40964.7 11 + 106.0652 29150.2 8 + 115.0544 24768.6 7 + 117.0574 37368.4 10 + 117.0699 24088 7 + 118.0652 69102.6 20 + 119.073 45003 13 + 120.0809 48728.4 14 + 128.0623 11094.5 3 + 130.0652 204332 59 + 131.0493 16585.8 4 + 131.073 166371.1 48 + 132.0809 148429 43 + 133.0649 5890.7 1 + 134.0601 17346.5 5 + 134.0965 29103.1 8 + 138.0916 9117.1 2 + 143.0733 6971.2 2 + 143.0853 3775.1 1 + 144.0809 128406.4 37 + 145.0887 81157.6 23 + 146.0602 50440.9 14 + 147.068 93962.6 27 + 148.1122 1005329.9 293 + 158.0966 60463.5 17 + 159.1045 18842.7 5 + 160.1122 311873.3 91 + 161.0836 126474.3 36 + 162.0914 28692.4 8 + 164.0707 17467.8 5 + 174.0916 12403.4 3 + 175.063 86164.2 25 + 176.0707 40717.7 11 + 176.1071 264703.9 77 + 189.0787 56789.4 16 + 204.102 3423247.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA308811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA308811C9CFPH.txt new file mode 100644 index 00000000000..8e4004b5b9f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA308811C9CFPH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA308811C9CFPH +RECORD_TITLE: Amidosulfuron; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amidosulfuron +CH$NAME: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H15N5O7S2 +CH$EXACT_MASS: 369.04128982 +CH$SMILES: COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)N(C)S(C)(=O)=O)=N1 +CH$IUPAC: InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15) +CH$LINK: CAS 120923-37-7 +CH$LINK: CHEBI 2635 +CH$LINK: KEGG C10933 +CH$LINK: PUBCHEM CID:91777 +CH$LINK: INCHIKEY CTTHWASMBLQOFR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82874 +CH$LINK: COMPTOX DTXSID7057945 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.726 min +MS$FOCUSED_ION: BASE_PEAK 252.1234 +MS$FOCUSED_ION: PRECURSOR_M/Z 370.0486 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 845801.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-02t9-0190000000-fcff1a5c4e21ae7f4bc4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0398 C4H5N2O+ 1 97.0396 1.75 + 124.0509 C5H6N3O+ 1 124.0505 2.57 + 127.0504 C5H7N2O2+ 1 127.0502 1.53 + 139.0379 C5H5N3O2+ 1 139.0376 2.16 + 142.0616 C5H8N3O2+ 1 142.0611 3.18 + 156.0774 H16N2O5S+ 3 156.0774 -0.53 + 169.0062 C6H5N2O2S+ 1 169.0066 -2.26 + 181.0722 C7H9N4O2+ 2 181.072 1.37 + 182.0564 CH14N2O6S+ 2 182.0567 -1.64 + 199.0831 C7H11N4O3+ 2 199.0826 2.85 + 218.0235 H14N2O7S2+ 3 218.0237 -0.9 + 236.034 C6H10N3O5S+ 2 236.0336 1.95 + 261.0293 C7H9N4O5S+ 2 261.0288 1.83 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 97.0398 3691.1 29 + 124.0509 14782.7 119 + 127.0504 5085.8 41 + 139.0379 7034.1 56 + 142.0616 6359.2 51 + 156.0774 1743.5 14 + 169.0062 1139.7 9 + 181.0722 2162.5 17 + 182.0564 8455 68 + 199.0831 4332 35 + 218.0235 123579.3 999 + 236.034 50707.4 409 + 261.0293 61899.8 500 +// diff --git a/UFZ/MSBNK-UFZ-WANA308813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA308813D9F1PH.txt new file mode 100644 index 00000000000..18ce142246a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA308813D9F1PH.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-UFZ-WANA308813D9F1PH +RECORD_TITLE: Amidosulfuron; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amidosulfuron +CH$NAME: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H15N5O7S2 +CH$EXACT_MASS: 369.04128982 +CH$SMILES: COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)N(C)S(C)(=O)=O)=N1 +CH$IUPAC: InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15) +CH$LINK: CAS 120923-37-7 +CH$LINK: CHEBI 2635 +CH$LINK: KEGG C10933 +CH$LINK: PUBCHEM CID:91777 +CH$LINK: INCHIKEY CTTHWASMBLQOFR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82874 +CH$LINK: COMPTOX DTXSID7057945 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.726 min +MS$FOCUSED_ION: BASE_PEAK 252.1234 +MS$FOCUSED_ION: PRECURSOR_M/Z 370.0486 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 845801.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014r-0790000000-9cf6ffa0d4be5771e59b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0398 C4H5N2O+ 1 97.0396 1.99 + 124.0508 C5H6N3O+ 1 124.0505 1.96 + 127.0505 C5H7N2O2+ 1 127.0502 2.67 + 139.0379 C5H5N3O2+ 1 139.0376 2.05 + 142.0613 C5H8N3O2+ 1 142.0611 1.57 + 154.0613 C6H8N3O2+ 2 154.0611 1.58 + 169.007 C6H5N2O2S+ 3 169.0066 2.08 + 181.0727 C7H9N4O2+ 3 181.072 4.06 + 182.0562 C7H8N3O3+ 2 182.056 1.15 + 218.0234 H14N2O7S2+ 3 218.0237 -1.25 + 236.0339 C6H10N3O5S+ 2 236.0336 1.49 + 261.0294 C7H9N4O5S+ 2 261.0288 2.3 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 97.0398 4101.2 93 + 124.0508 9758.4 222 + 127.0505 6907.5 157 + 139.0379 14353.4 327 + 142.0613 4547.2 103 + 154.0613 12438.2 283 + 169.007 1247 28 + 181.0727 2414.1 55 + 182.0562 8224.2 187 + 218.0234 43753.3 999 + 236.0339 18936.9 432 + 261.0294 5593.9 127 +// diff --git a/UFZ/MSBNK-UFZ-WANA3088155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3088155BE0PH.txt new file mode 100644 index 00000000000..9fe210e15be --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3088155BE0PH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA3088155BE0PH +RECORD_TITLE: Amidosulfuron; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amidosulfuron +CH$NAME: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H15N5O7S2 +CH$EXACT_MASS: 369.04128982 +CH$SMILES: COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)N(C)S(C)(=O)=O)=N1 +CH$IUPAC: InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15) +CH$LINK: CAS 120923-37-7 +CH$LINK: CHEBI 2635 +CH$LINK: KEGG C10933 +CH$LINK: PUBCHEM CID:91777 +CH$LINK: INCHIKEY CTTHWASMBLQOFR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82874 +CH$LINK: COMPTOX DTXSID7057945 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.726 min +MS$FOCUSED_ION: BASE_PEAK 252.1234 +MS$FOCUSED_ION: PRECURSOR_M/Z 370.0486 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 845801.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0930000000-01c18ab3e1c1b43101ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0398 C4H5N2O+ 1 97.0396 1.83 + 124.0507 C5H6N3O+ 1 124.0505 1.53 + 127.0505 C5H7N2O2+ 1 127.0502 2.07 + 139.0378 C5H5N3O2+ 1 139.0376 1.5 + 142.0612 C5H8N3O2+ 1 142.0611 0.81 + 154.0614 C6H8N3O2+ 2 154.0611 2.18 + 181.0713 C7H9N4O2+ 2 181.072 -3.86 + 182.0562 C7H8N3O3+ 2 182.056 1.15 + 218.0233 C6H8N3O4S+ 2 218.023 1.15 + 236.0339 C6H10N3O5S+ 2 236.0336 1.43 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 97.0398 2276.2 107 + 124.0507 5538.9 262 + 127.0505 4759.3 225 + 139.0378 21058.6 999 + 142.0612 2099 99 + 154.0614 8576.8 406 + 181.0713 1360.8 64 + 182.0562 4408.5 209 + 218.0233 11241.1 533 + 236.0339 5400.4 256 +// diff --git a/UFZ/MSBNK-UFZ-WANA3088213166PH.txt b/UFZ/MSBNK-UFZ-WANA3088213166PH.txt new file mode 100644 index 00000000000..0b3369b6c39 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3088213166PH.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-UFZ-WANA3088213166PH +RECORD_TITLE: Amidosulfuron; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amidosulfuron +CH$NAME: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H15N5O7S2 +CH$EXACT_MASS: 369.04128982 +CH$SMILES: COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)N(C)S(C)(=O)=O)=N1 +CH$IUPAC: InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15) +CH$LINK: CAS 120923-37-7 +CH$LINK: CHEBI 2635 +CH$LINK: KEGG C10933 +CH$LINK: PUBCHEM CID:91777 +CH$LINK: INCHIKEY CTTHWASMBLQOFR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82874 +CH$LINK: COMPTOX DTXSID7057945 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.696 min +MS$FOCUSED_ION: BASE_PEAK 252.1234 +MS$FOCUSED_ION: PRECURSOR_M/Z 370.0486 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2026480.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-2900000000-476ff38a9a462cab94e9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0084 C2HN2O+ 1 69.0083 1.34 + 71.0604 C3H7N2+ 1 71.0604 0.63 + 82.04 C3H4N3+ 1 82.04 -0.01 + 83.0242 C3H3N2O+ 1 83.024 3.01 + 84.0321 C3H4N2O+ 1 84.0318 2.89 + 97.0399 C4H5N2O+ 1 97.0396 3.1 + 100.0396 C4H6NO2+ 1 100.0393 3.43 + 109.0275 C4H3N3O+ 1 109.0271 3.71 + 111.043 C4H5N3O+ 1 111.0427 3.03 + 124.0509 C5H6N3O+ 1 124.0505 3.14 + 126.0666 C5H8N3O+ 1 126.0662 3.27 + 127.0506 C5H7N2O2+ 1 127.0502 2.81 + 139.038 C5H5N3O2+ 1 139.0376 2.96 + 139.0505 C6H7N2O2+ 2 139.0502 2.18 + 154.0616 H14N2O5S+ 2 154.0618 -1.5 + 156.0775 H16N2O5S+ 3 156.0774 0.55 + 157.0613 H15NO6S+ 2 157.0615 -1.17 + 181.0726 CH15N3O5S+ 3 181.0727 -0.74 + 182.0565 CH14N2O6S+ 3 182.0567 -1.04 + 218.0235 H14N2O7S2+ 3 218.0237 -0.69 + 236.0342 C6H10N3O5S+ 2 236.0336 2.82 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 69.0084 73162.8 290 + 71.0604 2860.9 11 + 82.04 2218.8 8 + 83.0242 26153.3 103 + 84.0321 16494.3 65 + 97.0399 24266.6 96 + 100.0396 10263.3 40 + 109.0275 3769.7 14 + 111.043 23196 91 + 124.0509 30616.9 121 + 126.0666 4877.5 19 + 127.0506 49704.9 197 + 139.038 251891.3 999 + 139.0505 24793.1 98 + 154.0616 54949.8 217 + 156.0775 1925.7 7 + 157.0613 27759 110 + 181.0726 16058.9 63 + 182.0565 39821.8 157 + 218.0235 33692.9 133 + 236.0342 21418.5 84 +// diff --git a/UFZ/MSBNK-UFZ-WANA3088237762PH.txt b/UFZ/MSBNK-UFZ-WANA3088237762PH.txt new file mode 100644 index 00000000000..930c8ad8466 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3088237762PH.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-UFZ-WANA3088237762PH +RECORD_TITLE: Amidosulfuron; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amidosulfuron +CH$NAME: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H15N5O7S2 +CH$EXACT_MASS: 369.04128982 +CH$SMILES: COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)N(C)S(C)(=O)=O)=N1 +CH$IUPAC: InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15) +CH$LINK: CAS 120923-37-7 +CH$LINK: CHEBI 2635 +CH$LINK: KEGG C10933 +CH$LINK: PUBCHEM CID:91777 +CH$LINK: INCHIKEY CTTHWASMBLQOFR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82874 +CH$LINK: COMPTOX DTXSID7057945 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.696 min +MS$FOCUSED_ION: BASE_PEAK 252.1234 +MS$FOCUSED_ION: PRECURSOR_M/Z 370.0486 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2026480.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00kr-5900000000-306c277c265f860fb8c2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0084 C2HN2O+ 1 69.0083 1.01 + 71.0604 C3H7N2+ 1 71.0604 -0.23 + 82.0402 C3H4N3+ 1 82.04 2.78 + 83.0242 C3H3N2O+ 1 83.024 2.64 + 84.032 C3H4N2O+ 1 84.0318 2.44 + 97.04 C4H5N2O+ 1 97.0396 3.42 + 100.0397 C4H6NO2+ 1 100.0393 3.66 + 109.0276 C4H3N3O+ 1 109.0271 4.55 + 111.043 C4H5N3O+ 1 111.0427 2.96 + 124.0509 C5H6N3O+ 1 124.0505 3.26 + 126.0664 C5H8N3O+ 1 126.0662 2.06 + 127.0505 C5H7N2O2+ 1 127.0502 2.69 + 139.038 C5H5N3O2+ 1 139.0376 2.86 + 139.0505 C6H7N2O2+ 2 139.0502 2.29 + 154.0615 H14N2O5S+ 2 154.0618 -1.9 + 157.0613 H15NO6S+ 2 157.0615 -0.97 + 181.0725 CH15N3O5S+ 3 181.0727 -1.25 + 182.0565 CH14N2O6S+ 3 182.0567 -0.95 + 218.024 H14N2O7S2+ 3 218.0237 1.41 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 69.0084 57933.2 650 + 71.0604 2092.1 23 + 82.0402 1294.4 14 + 83.0242 16880.6 189 + 84.032 11137.8 125 + 97.04 8676.4 97 + 100.0397 3536.7 39 + 109.0276 1695.9 19 + 111.043 11079.5 124 + 124.0509 4806.7 53 + 126.0664 1035 11 + 127.0505 13770.4 154 + 139.038 88928.9 999 + 139.0505 13637.3 153 + 154.0615 12008.6 134 + 157.0613 12046.3 135 + 181.0725 3716.9 41 + 182.0565 9648.1 108 + 218.024 2720.7 30 +// diff --git a/UFZ/MSBNK-UFZ-WANA308825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA308825AF82PH.txt new file mode 100644 index 00000000000..49864f70889 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA308825AF82PH.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-UFZ-WANA308825AF82PH +RECORD_TITLE: Amidosulfuron; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Amidosulfuron +CH$NAME: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H15N5O7S2 +CH$EXACT_MASS: 369.04128982 +CH$SMILES: COC1=CC(OC)=NC(NC(=O)NS(=O)(=O)N(C)S(C)(=O)=O)=N1 +CH$IUPAC: InChI=1S/C9H15N5O7S2/c1-14(22(4,16)17)23(18,19)13-9(15)12-8-10-6(20-2)5-7(11-8)21-3/h5H,1-4H3,(H2,10,11,12,13,15) +CH$LINK: CAS 120923-37-7 +CH$LINK: CHEBI 2635 +CH$LINK: KEGG C10933 +CH$LINK: PUBCHEM CID:91777 +CH$LINK: INCHIKEY CTTHWASMBLQOFR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82874 +CH$LINK: COMPTOX DTXSID7057945 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-385 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.696 min +MS$FOCUSED_ION: BASE_PEAK 252.1234 +MS$FOCUSED_ION: PRECURSOR_M/Z 370.0486 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2026480.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014r-9600000000-7eb4145c1455fd023aed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0084 C2HN2O+ 1 69.0083 0.68 + 71.0606 C3H7N2+ 1 71.0604 3.85 + 83.0241 C3H3N2O+ 1 83.024 1.82 + 84.032 C3H4N2O+ 1 84.0318 2.71 + 97.0396 C4H5N2O+ 1 97.0396 -0.83 + 100.0397 C4H6NO2+ 1 100.0393 3.58 + 111.0431 C4H5N3O+ 1 111.0427 3.23 + 127.0506 C5H7N2O2+ 1 127.0502 3.11 + 139.038 C5H5N3O2+ 1 139.0376 2.64 + 139.0505 C6H7N2O2+ 2 139.0502 2.29 + 154.0615 H14N2O5S+ 2 154.0618 -1.7 + 182.0574 CH14N2O6S+ 2 182.0567 3.91 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 69.0084 34029.2 999 + 71.0606 995.7 29 + 83.0241 8895.4 261 + 84.032 4082.6 119 + 97.0396 1245.9 36 + 100.0397 1158.6 34 + 111.0431 3097.4 90 + 127.0506 3165 92 + 139.038 20197.4 592 + 139.0505 6354.8 186 + 154.0615 3096.3 90 + 182.0574 1217.2 35 +// diff --git a/UFZ/MSBNK-UFZ-WANA309601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA309601AD6CPH.txt new file mode 100644 index 00000000000..739cb773e02 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA309601AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA309601AD6CPH +RECORD_TITLE: Harmine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Harmine +CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H12N2O +CH$EXACT_MASS: 212.094963004 +CH$SMILES: COC1=CC2=C(C=C1)C1=C(N2)C(C)=NC=C1 +CH$IUPAC: InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 +CH$LINK: CAS 442-51-3 +CH$LINK: CHEBI 28121 +CH$LINK: KEGG C06538 +CH$LINK: PUBCHEM CID:5280953 +CH$LINK: INCHIKEY BXNJHAXVSOCGBA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4444445 +CH$LINK: COMPTOX DTXSID30196066 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.617 min +MS$FOCUSED_ION: BASE_PEAK 213.103 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27057900 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-b3827e64fb91345074c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 213.1023 C13H13N2O+ 1 213.1022 0.37 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 213.1023 7256145 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA309603B085PH.txt b/UFZ/MSBNK-UFZ-WANA309603B085PH.txt new file mode 100644 index 00000000000..3001b1f0bce --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA309603B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA309603B085PH +RECORD_TITLE: Harmine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Harmine +CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H12N2O +CH$EXACT_MASS: 212.094963004 +CH$SMILES: COC1=CC2=C(C=C1)C1=C(N2)C(C)=NC=C1 +CH$IUPAC: InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 +CH$LINK: CAS 442-51-3 +CH$LINK: CHEBI 28121 +CH$LINK: KEGG C06538 +CH$LINK: PUBCHEM CID:5280953 +CH$LINK: INCHIKEY BXNJHAXVSOCGBA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4444445 +CH$LINK: COMPTOX DTXSID30196066 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.617 min +MS$FOCUSED_ION: BASE_PEAK 213.103 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27057900 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-b3827e64fb91345074c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 213.1023 C13H13N2O+ 1 213.1022 0.3 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 213.1023 6158575 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA309605070APH.txt b/UFZ/MSBNK-UFZ-WANA309605070APH.txt new file mode 100644 index 00000000000..eba11cf1f07 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA309605070APH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA309605070APH +RECORD_TITLE: Harmine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Harmine +CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H12N2O +CH$EXACT_MASS: 212.094963004 +CH$SMILES: COC1=CC2=C(C=C1)C1=C(N2)C(C)=NC=C1 +CH$IUPAC: InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 +CH$LINK: CAS 442-51-3 +CH$LINK: CHEBI 28121 +CH$LINK: KEGG C06538 +CH$LINK: PUBCHEM CID:5280953 +CH$LINK: INCHIKEY BXNJHAXVSOCGBA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4444445 +CH$LINK: COMPTOX DTXSID30196066 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.617 min +MS$FOCUSED_ION: BASE_PEAK 213.103 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27057900 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-9d2b49e44e11e1e013b5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 198.079 C12H10N2O+ 1 198.0788 0.98 + 213.1024 C13H13N2O+ 1 213.1022 0.65 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 198.079 7897 1 + 213.1024 5318398 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA309611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA309611C9CFPH.txt new file mode 100644 index 00000000000..3fbf20f8b7c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA309611C9CFPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA309611C9CFPH +RECORD_TITLE: Harmine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Harmine +CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H12N2O +CH$EXACT_MASS: 212.094963004 +CH$SMILES: COC1=CC2=C(C=C1)C1=C(N2)C(C)=NC=C1 +CH$IUPAC: InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 +CH$LINK: CAS 442-51-3 +CH$LINK: CHEBI 28121 +CH$LINK: KEGG C06538 +CH$LINK: PUBCHEM CID:5280953 +CH$LINK: INCHIKEY BXNJHAXVSOCGBA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4444445 +CH$LINK: COMPTOX DTXSID30196066 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.554 min +MS$FOCUSED_ION: BASE_PEAK 213.103 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 50480312 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0090000000-8236f6d5160b30f18d83 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 198.0788 C12H10N2O+ 1 198.0788 0.27 + 213.1023 C13H13N2O+ 1 213.1022 0.41 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 198.0788 796148.1 26 + 213.1023 30206044 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA309613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA309613D9F1PH.txt new file mode 100644 index 00000000000..4a22ddc30bf --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA309613D9F1PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA309613D9F1PH +RECORD_TITLE: Harmine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Harmine +CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H12N2O +CH$EXACT_MASS: 212.094963004 +CH$SMILES: COC1=CC2=C(C=C1)C1=C(N2)C(C)=NC=C1 +CH$IUPAC: InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 +CH$LINK: CAS 442-51-3 +CH$LINK: CHEBI 28121 +CH$LINK: KEGG C06538 +CH$LINK: PUBCHEM CID:5280953 +CH$LINK: INCHIKEY BXNJHAXVSOCGBA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4444445 +CH$LINK: COMPTOX DTXSID30196066 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.554 min +MS$FOCUSED_ION: BASE_PEAK 213.103 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 50480312 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0190000000-b5bee3b47f87abbf87f0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 170.084 C11H10N2+ 1 170.0838 0.7 + 198.0788 C12H10N2O+ 1 198.0788 0.19 + 213.1022 C13H13N2O+ 1 213.1022 -0.09 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 170.084 198197.6 7 + 198.0788 4827076.5 186 + 213.1022 25854682 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA3096155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3096155BE0PH.txt new file mode 100644 index 00000000000..3acb0f17f71 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3096155BE0PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA3096155BE0PH +RECORD_TITLE: Harmine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Harmine +CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H12N2O +CH$EXACT_MASS: 212.094963004 +CH$SMILES: COC1=CC2=C(C=C1)C1=C(N2)C(C)=NC=C1 +CH$IUPAC: InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 +CH$LINK: CAS 442-51-3 +CH$LINK: CHEBI 28121 +CH$LINK: KEGG C06538 +CH$LINK: PUBCHEM CID:5280953 +CH$LINK: INCHIKEY BXNJHAXVSOCGBA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4444445 +CH$LINK: COMPTOX DTXSID30196066 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.554 min +MS$FOCUSED_ION: BASE_PEAK 213.103 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 50480312 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03dj-0790000000-adbdc7338f02cb30b0ba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 170.084 C11H10N2+ 1 170.0838 0.61 + 185.107 C12H13N2+ 1 185.1073 -1.8 + 198.0789 C12H10N2O+ 1 198.0788 0.88 + 213.1024 C13H13N2O+ 1 213.1022 0.77 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 170.084 2203669.8 126 + 185.107 48328.4 2 + 198.0789 11545777 660 + 213.1024 17466796 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA3096213166PH.txt b/UFZ/MSBNK-UFZ-WANA3096213166PH.txt new file mode 100644 index 00000000000..7770943d064 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3096213166PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA3096213166PH +RECORD_TITLE: Harmine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Harmine +CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H12N2O +CH$EXACT_MASS: 212.094963004 +CH$SMILES: COC1=CC2=C(C=C1)C1=C(N2)C(C)=NC=C1 +CH$IUPAC: InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 +CH$LINK: CAS 442-51-3 +CH$LINK: CHEBI 28121 +CH$LINK: KEGG C06538 +CH$LINK: PUBCHEM CID:5280953 +CH$LINK: INCHIKEY BXNJHAXVSOCGBA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4444445 +CH$LINK: COMPTOX DTXSID30196066 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.547 min +MS$FOCUSED_ION: BASE_PEAK 213.103 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 46723924 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01vk-0930000000-dfb6c183b0167d068625 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 169.0762 C11H9N2+ 1 169.076 0.87 + 170.0839 C11H10N2+ 1 170.0838 0.42 + 181.0767 C12H9N2+ 1 181.076 3.53 + 185.1072 C12H13N2+ 1 185.1073 -0.65 + 198.0788 C12H10N2O+ 1 198.0788 0.42 + 213.1023 C13H13N2O+ 1 213.1022 0.21 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 169.0762 81355.2 4 + 170.0839 9292594 515 + 181.0767 30270.8 1 + 185.1072 82916.7 4 + 198.0788 18022288 999 + 213.1023 10770378 597 +// diff --git a/UFZ/MSBNK-UFZ-WANA3096237762PH.txt b/UFZ/MSBNK-UFZ-WANA3096237762PH.txt new file mode 100644 index 00000000000..765843f73b2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3096237762PH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA3096237762PH +RECORD_TITLE: Harmine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Harmine +CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H12N2O +CH$EXACT_MASS: 212.094963004 +CH$SMILES: COC1=CC2=C(C=C1)C1=C(N2)C(C)=NC=C1 +CH$IUPAC: InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 +CH$LINK: CAS 442-51-3 +CH$LINK: CHEBI 28121 +CH$LINK: KEGG C06538 +CH$LINK: PUBCHEM CID:5280953 +CH$LINK: INCHIKEY BXNJHAXVSOCGBA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4444445 +CH$LINK: COMPTOX DTXSID30196066 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.547 min +MS$FOCUSED_ION: BASE_PEAK 213.103 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 46723924 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dj-0910000000-b0c7a1d7cbf9a3a01dc3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 144.068 C9H8N2+ 1 144.0682 -1.56 + 144.0809 C10H10N+ 1 144.0808 1.17 + 145.0646 C10H9O+ 1 145.0648 -1.22 + 155.0605 C10H7N2+ 1 155.0604 0.84 + 169.0762 C11H9N2+ 1 169.076 1.14 + 170.0839 C11H10N2+ 1 170.0838 0.24 + 181.0754 C12H9N2+ 1 181.076 -3.72 + 185.1068 C12H13N2+ 1 185.1073 -2.88 + 198.0788 C12H10N2O+ 1 198.0788 0.27 + 213.1023 C13H13N2O+ 1 213.1022 0.28 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 144.068 33812.6 1 + 144.0809 64656.3 3 + 145.0646 37575.7 1 + 155.0605 45647.8 2 + 169.0762 540552.2 28 + 170.0839 19118040 999 + 181.0754 30338.6 1 + 185.1068 63444.1 3 + 198.0788 14789969 772 + 213.1023 4033938.2 210 +// diff --git a/UFZ/MSBNK-UFZ-WANA309625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA309625AF82PH.txt new file mode 100644 index 00000000000..fb5680eb931 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA309625AF82PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA309625AF82PH +RECORD_TITLE: Harmine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Harmine +CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H12N2O +CH$EXACT_MASS: 212.094963004 +CH$SMILES: COC1=CC2=C(C=C1)C1=C(N2)C(C)=NC=C1 +CH$IUPAC: InChI=1S/C13H12N2O/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13/h3-7,15H,1-2H3 +CH$LINK: CAS 442-51-3 +CH$LINK: CHEBI 28121 +CH$LINK: KEGG C06538 +CH$LINK: PUBCHEM CID:5280953 +CH$LINK: INCHIKEY BXNJHAXVSOCGBA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4444445 +CH$LINK: COMPTOX DTXSID30196066 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.547 min +MS$FOCUSED_ION: BASE_PEAK 213.103 +MS$FOCUSED_ION: PRECURSOR_M/Z 213.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 46723924 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-4e7add26ede2248353fc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 144.0684 C9H8N2+ 1 144.0682 1.09 + 144.0809 C10H10N+ 1 144.0808 0.54 + 145.0647 C10H9O+ 1 145.0648 -0.8 + 155.0603 C10H7N2+ 1 155.0604 -0.24 + 169.0763 C11H9N2+ 1 169.076 1.41 + 170.0839 C11H10N2+ 1 170.0838 0.24 + 185.1074 C12H13N2+ 1 185.1073 0.34 + 198.0788 C12H10N2O+ 1 198.0788 0.34 + 213.1023 C13H13N2O+ 1 213.1022 0.21 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 144.0684 159560.8 6 + 144.0809 328515.2 12 + 145.0647 60871.1 2 + 155.0603 302942.6 11 + 169.0763 2172630 84 + 170.0839 25704128 999 + 185.1074 56219.7 2 + 198.0788 8785523 341 + 213.1023 1205805.6 46 +// diff --git a/UFZ/MSBNK-UFZ-WANA309701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA309701AD6CPH.txt new file mode 100644 index 00000000000..58423ba2939 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA309701AD6CPH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA309701AD6CPH +RECORD_TITLE: Dimoxystrobin; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dimoxystrobin +CH$NAME: (2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H22N2O3 +CH$EXACT_MASS: 326.163042564 +CH$SMILES: CNC(=O)C(=N\OC)\C1=CC=CC=C1COC1=CC(C)=CC=C1C +CH$IUPAC: InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-18+ +CH$LINK: CAS 149961-52-4 +CH$LINK: CHEBI 83218 +CH$LINK: PUBCHEM CID:10936292 +CH$LINK: INCHIKEY WXUZAHCNPWONDH-DYTRJAOYSA-N +CH$LINK: CHEMSPIDER 9111528 +CH$LINK: COMPTOX DTXSID3057981 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.176 min +MS$FOCUSED_ION: BASE_PEAK 308.1531 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.1703 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6385916.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0092000000-540bfacbc75319e86758 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.0499 C8H6N+ 1 116.0495 3.51 + 205.0978 C11H13N2O2+ 1 205.0972 3.15 + 238.1232 C16H16NO+ 1 238.1226 2.27 + 280.1334 C18H18NO2+ 1 280.1332 0.69 + 327.171 C19H23N2O3+ 1 327.1703 2.1 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 116.0499 4763.4 49 + 205.0978 96554.8 999 + 238.1232 19561.3 202 + 280.1334 7857 81 + 327.171 40327.6 417 +// diff --git a/UFZ/MSBNK-UFZ-WANA309703B085PH.txt b/UFZ/MSBNK-UFZ-WANA309703B085PH.txt new file mode 100644 index 00000000000..483db533e22 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA309703B085PH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA309703B085PH +RECORD_TITLE: Dimoxystrobin; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dimoxystrobin +CH$NAME: (2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H22N2O3 +CH$EXACT_MASS: 326.163042564 +CH$SMILES: CNC(=O)C(=N\OC)\C1=CC=CC=C1COC1=CC(C)=CC=C1C +CH$IUPAC: InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-18+ +CH$LINK: CAS 149961-52-4 +CH$LINK: CHEBI 83218 +CH$LINK: PUBCHEM CID:10936292 +CH$LINK: INCHIKEY WXUZAHCNPWONDH-DYTRJAOYSA-N +CH$LINK: CHEMSPIDER 9111528 +CH$LINK: COMPTOX DTXSID3057981 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.176 min +MS$FOCUSED_ION: BASE_PEAK 308.1531 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.1703 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6385916.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0190000000-f1ce45a2d61ff675b5ed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0286 C2H4NO+ 1 58.0287 -1.66 + 116.0499 C8H6N+ 1 116.0495 3.31 + 205.0978 C11H13N2O2+ 1 205.0972 3.08 + 210.1284 C15H16N+ 1 210.1277 3.34 + 238.1232 C16H16NO+ 1 238.1226 2.53 + 280.134 C18H18NO2+ 1 280.1332 2.87 + 327.1709 C19H23N2O3+ 1 327.1703 1.82 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 58.0286 3829.1 30 + 116.0499 23755.2 187 + 205.0978 126522.3 999 + 210.1284 2435.3 19 + 238.1232 43976.6 347 + 280.134 7826.7 61 + 327.1709 6929.7 54 +// diff --git a/UFZ/MSBNK-UFZ-WANA309705070APH.txt b/UFZ/MSBNK-UFZ-WANA309705070APH.txt new file mode 100644 index 00000000000..6f702c5f25b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA309705070APH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA309705070APH +RECORD_TITLE: Dimoxystrobin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dimoxystrobin +CH$NAME: (2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H22N2O3 +CH$EXACT_MASS: 326.163042564 +CH$SMILES: CNC(=O)C(=N\OC)\C1=CC=CC=C1COC1=CC(C)=CC=C1C +CH$IUPAC: InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-18+ +CH$LINK: CAS 149961-52-4 +CH$LINK: CHEBI 83218 +CH$LINK: PUBCHEM CID:10936292 +CH$LINK: INCHIKEY WXUZAHCNPWONDH-DYTRJAOYSA-N +CH$LINK: CHEMSPIDER 9111528 +CH$LINK: COMPTOX DTXSID3057981 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.176 min +MS$FOCUSED_ION: BASE_PEAK 308.1531 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.1703 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6385916.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0aor-1590000000-d447278e21322b527da8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0287 C2H4NO+ 1 58.0287 -1.33 + 116.0498 C8H6N+ 1 116.0495 3.18 + 205.0978 C11H13N2O2+ 1 205.0972 3.15 + 210.1285 C15H16N+ 1 210.1277 3.48 + 238.1231 C16H16NO+ 1 238.1226 2.01 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 58.0287 6332.4 188 + 116.0498 33503.7 999 + 205.0978 31149 928 + 210.1285 2565.4 76 + 238.1231 17638.9 525 +// diff --git a/UFZ/MSBNK-UFZ-WANA3097213166PH.txt b/UFZ/MSBNK-UFZ-WANA3097213166PH.txt new file mode 100644 index 00000000000..beca3831347 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3097213166PH.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-UFZ-WANA3097213166PH +RECORD_TITLE: Dimoxystrobin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dimoxystrobin +CH$NAME: (2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H22N2O3 +CH$EXACT_MASS: 326.163042564 +CH$SMILES: CNC(=O)C(=N\OC)\C1=CC=CC=C1COC1=CC(C)=CC=C1C +CH$IUPAC: InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-18+ +CH$LINK: CAS 149961-52-4 +CH$LINK: CHEBI 83218 +CH$LINK: PUBCHEM CID:10936292 +CH$LINK: INCHIKEY WXUZAHCNPWONDH-DYTRJAOYSA-N +CH$LINK: CHEMSPIDER 9111528 +CH$LINK: COMPTOX DTXSID3057981 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.112 min +MS$FOCUSED_ION: BASE_PEAK 327.1711 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.1703 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 35469544 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-db0feb9de384a3254935 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0541 C7H7+ 1 91.0542 -1.41 + 116.0494 C8H6N+ 1 116.0495 -0.96 + 134.0598 C8H8NO+ 1 134.06 -1.57 + 135.0804 C9H11O+ 1 135.0804 -0.11 + 180.0801 C13H10N+ 1 180.0808 -3.76 + 223.0992 C15H13NO+ 1 223.0992 0.25 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 91.0541 1856.6 36 + 116.0494 50886.7 999 + 134.0598 2294.5 45 + 135.0804 2232.8 43 + 180.0801 3478.4 68 + 223.0992 5482.1 107 +// diff --git a/UFZ/MSBNK-UFZ-WANA3097237762PH.txt b/UFZ/MSBNK-UFZ-WANA3097237762PH.txt new file mode 100644 index 00000000000..a6388c55197 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3097237762PH.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UFZ-WANA3097237762PH +RECORD_TITLE: Dimoxystrobin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dimoxystrobin +CH$NAME: (2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H22N2O3 +CH$EXACT_MASS: 326.163042564 +CH$SMILES: CNC(=O)C(=N\OC)\C1=CC=CC=C1COC1=CC(C)=CC=C1C +CH$IUPAC: InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-18+ +CH$LINK: CAS 149961-52-4 +CH$LINK: CHEBI 83218 +CH$LINK: PUBCHEM CID:10936292 +CH$LINK: INCHIKEY WXUZAHCNPWONDH-DYTRJAOYSA-N +CH$LINK: CHEMSPIDER 9111528 +CH$LINK: COMPTOX DTXSID3057981 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.112 min +MS$FOCUSED_ION: BASE_PEAK 327.1711 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.1703 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 35469544 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-7e35c9a0610ca2779d34 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0386 C7H5+ 1 89.0386 0.12 + 91.0539 C7H7+ 1 91.0542 -3.75 + 116.0493 C8H6N+ 1 116.0495 -1.22 + 117.0576 C8H7N+ 1 117.0573 2.37 + 178.0774 C14H10+ 1 178.0777 -1.77 + 180.0807 C13H10N+ 1 180.0808 -0.37 + 194.0958 C14H12N+ 1 194.0964 -3.35 + 223.0997 C15H13NO+ 1 223.0992 2.37 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 89.0386 3492.3 68 + 91.0539 1739.2 34 + 116.0493 51032.3 999 + 117.0576 1648.6 32 + 178.0774 1431.5 28 + 180.0807 2655.9 51 + 194.0958 2628.9 51 + 223.0997 2933.4 57 +// diff --git a/UFZ/MSBNK-UFZ-WANA309725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA309725AF82PH.txt new file mode 100644 index 00000000000..6a8c19e0b03 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA309725AF82PH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA309725AF82PH +RECORD_TITLE: Dimoxystrobin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dimoxystrobin +CH$NAME: (2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H22N2O3 +CH$EXACT_MASS: 326.163042564 +CH$SMILES: CNC(=O)C(=N\OC)\C1=CC=CC=C1COC1=CC(C)=CC=C1C +CH$IUPAC: InChI=1S/C19H22N2O3/c1-13-9-10-14(2)17(11-13)24-12-15-7-5-6-8-16(15)18(21-23-4)19(22)20-3/h5-11H,12H2,1-4H3,(H,20,22)/b21-18+ +CH$LINK: CAS 149961-52-4 +CH$LINK: CHEBI 83218 +CH$LINK: PUBCHEM CID:10936292 +CH$LINK: INCHIKEY WXUZAHCNPWONDH-DYTRJAOYSA-N +CH$LINK: CHEMSPIDER 9111528 +CH$LINK: COMPTOX DTXSID3057981 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.112 min +MS$FOCUSED_ION: BASE_PEAK 327.1711 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.1703 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 35469544 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-2900000000-b72f9faaca025997216b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0389 C7H5+ 1 89.0386 3.12 + 91.0545 C7H7+ 1 91.0542 2.87 + 116.0498 C8H6N+ 1 116.0495 2.98 + 117.0576 C8H7N+ 1 117.0573 2.63 + 134.0605 C8H8NO+ 1 134.06 3.32 + 135.0809 C9H11O+ 1 135.0804 3.73 + 178.0781 C14H10+ 1 178.0777 2.43 + 180.0815 C13H10N+ 1 180.0808 3.86 + 194.097 C14H12N+ 1 194.0964 2.78 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 89.0389 41151.9 246 + 91.0545 8422.5 50 + 116.0498 166992.6 999 + 117.0576 10669.7 63 + 134.0605 2178.9 13 + 135.0809 1891.1 11 + 178.0781 5786 34 + 180.0815 10986.8 65 + 194.097 7119.9 42 +// diff --git a/UFZ/MSBNK-UFZ-WANA3099213166PH.txt b/UFZ/MSBNK-UFZ-WANA3099213166PH.txt new file mode 100644 index 00000000000..a3ab0d8cc8a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3099213166PH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA3099213166PH +RECORD_TITLE: Diphenylphosphine oxide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diphenylphosphine oxide +CH$NAME: Diphenylphosphinyl radical +CH$NAME: phenylphosphonoylbenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11OP +CH$EXACT_MASS: 202.054751602 +CH$SMILES: O=P(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H11OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H +CH$LINK: CAS 4559-70-0 +CH$LINK: PUBCHEM CID:254003 +CH$LINK: INCHIKEY ASUOLLHGALPRFK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 222625 +CH$LINK: COMPTOX DTXSID60422562 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.786 min +MS$FOCUSED_ION: BASE_PEAK 203.0627 +MS$FOCUSED_ION: PRECURSOR_M/Z 203.062 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 23261340 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0fb9-0970000000-fae43e581ba6e7e5d3aa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 1 77.0386 -1.2 + 78.0461 C6H6+ 1 78.0464 -3.8 + 79.0542 C6H7+ 1 79.0542 -0.45 + 97.0203 C5H6P+ 1 97.0202 1.35 + 109.0201 C6H6P+ 1 109.0202 -0.89 + 125.0151 C6H6OP+ 1 125.0151 0.4 + 183.0359 C12H8P+ 1 183.0358 0.49 + 185.0516 C12H10P+ 1 185.0515 0.5 + 203.0621 C12H12OP+ 1 203.062 0.37 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 77.0385 10483.2 6 + 78.0461 5903.6 3 + 79.0542 109367.3 66 + 97.0203 20818 12 + 109.0201 16512.9 10 + 125.0151 1646716.9 999 + 183.0359 39554.4 23 + 185.0516 10355.7 6 + 203.0621 1444607.6 876 +// diff --git a/UFZ/MSBNK-UFZ-WANA3099237762PH.txt b/UFZ/MSBNK-UFZ-WANA3099237762PH.txt new file mode 100644 index 00000000000..d086b488b33 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3099237762PH.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-UFZ-WANA3099237762PH +RECORD_TITLE: Diphenylphosphine oxide; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diphenylphosphine oxide +CH$NAME: Diphenylphosphinyl radical +CH$NAME: phenylphosphonoylbenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11OP +CH$EXACT_MASS: 202.054751602 +CH$SMILES: O=P(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H11OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H +CH$LINK: CAS 4559-70-0 +CH$LINK: PUBCHEM CID:254003 +CH$LINK: INCHIKEY ASUOLLHGALPRFK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 222625 +CH$LINK: COMPTOX DTXSID60422562 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.786 min +MS$FOCUSED_ION: BASE_PEAK 203.0627 +MS$FOCUSED_ION: PRECURSOR_M/Z 203.062 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 23261340 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-1930000000-50df026da783a249afd3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 1 77.0386 -1.01 + 78.0463 C6H6+ 1 78.0464 -0.68 + 79.0542 C6H7+ 1 79.0542 -0.94 + 95.049 C6H7O+ 1 95.0491 -1.85 + 97.0201 C5H6P+ 1 97.0202 -0.22 + 109.0201 C6H6P+ 1 109.0202 -0.96 + 125.0151 C6H6OP+ 1 125.0151 -0.21 + 183.0358 C12H8P+ 1 183.0358 0.08 + 185.0523 C12H10P+ 1 185.0515 4.62 + 203.062 C12H12OP+ 1 203.062 -0.15 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 77.0385 27142.4 26 + 78.0463 13537.5 13 + 79.0542 83195.6 82 + 95.049 4351.3 4 + 97.0201 28659.9 28 + 109.0201 20556.4 20 + 125.0151 1009351.4 999 + 183.0358 53149.1 52 + 185.0523 7722.4 7 + 203.062 375795.6 371 +// diff --git a/UFZ/MSBNK-UFZ-WANA309925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA309925AF82PH.txt new file mode 100644 index 00000000000..f0b4fe894ad --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA309925AF82PH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA309925AF82PH +RECORD_TITLE: Diphenylphosphine oxide; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Diphenylphosphine oxide +CH$NAME: Diphenylphosphinyl radical +CH$NAME: phenylphosphonoylbenzene +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C12H11OP +CH$EXACT_MASS: 202.054751602 +CH$SMILES: O=P(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C12H11OP/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10,14H +CH$LINK: CAS 4559-70-0 +CH$LINK: PUBCHEM CID:254003 +CH$LINK: INCHIKEY ASUOLLHGALPRFK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 222625 +CH$LINK: COMPTOX DTXSID60422562 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.786 min +MS$FOCUSED_ION: BASE_PEAK 203.0627 +MS$FOCUSED_ION: PRECURSOR_M/Z 203.062 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 23261340 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-2910000000-80b27193506f8232bbd0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 1 77.0386 -0.21 + 78.0464 C6H6+ 1 78.0464 -0.58 + 79.0542 C6H7+ 1 79.0542 -0.36 + 95.0491 C6H7O+ 1 95.0491 -0.65 + 97.0202 C5H6P+ 1 97.0202 0.49 + 109.0202 C6H6P+ 1 109.0202 0.58 + 125.0151 C6H6OP+ 1 125.0151 0.4 + 183.0359 C12H8P+ 1 183.0358 0.41 + 203.0621 C12H12OP+ 1 203.062 0.37 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 77.0386 43763.2 101 + 78.0464 15796.5 36 + 79.0542 58615.5 135 + 95.0491 7959.6 18 + 97.0202 23981 55 + 109.0202 18597.4 42 + 125.0151 432513 999 + 183.0359 53250.1 122 + 203.0621 73092.3 168 +// diff --git a/UFZ/MSBNK-UFZ-WANA310501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA310501AD6CPH.txt new file mode 100644 index 00000000000..0da23ddb8f6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA310501AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA310501AD6CPH +RECORD_TITLE: Isoxaben; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Isoxaben +CH$NAME: 2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H24N2O4 +CH$EXACT_MASS: 332.173607248 +CH$SMILES: CCC(C)(CC)C1=NOC(NC(=O)C2=C(OC)C=CC=C2OC)=C1 +CH$IUPAC: InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) +CH$LINK: CAS 87387-81-3 +CH$LINK: CHEBI 63956 +CH$LINK: KEGG C18504 +CH$LINK: PUBCHEM CID:73672 +CH$LINK: INCHIKEY PMHURSZHKKJGBM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66323 +CH$LINK: COMPTOX DTXSID8024159 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.495 min +MS$FOCUSED_ION: BASE_PEAK 333.1814 +MS$FOCUSED_ION: PRECURSOR_M/Z 333.1809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24972804 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0009000000-097cf268ecf24b45adda +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 165.0544 C9H9O3+ 1 165.0546 -1.15 + 333.1804 C18H25N2O4+ 1 333.1809 -1.52 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 165.0544 207826.2 80 + 333.1804 2590873 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA310503B085PH.txt b/UFZ/MSBNK-UFZ-WANA310503B085PH.txt new file mode 100644 index 00000000000..4bf036f83b4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA310503B085PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA310503B085PH +RECORD_TITLE: Isoxaben; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Isoxaben +CH$NAME: 2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H24N2O4 +CH$EXACT_MASS: 332.173607248 +CH$SMILES: CCC(C)(CC)C1=NOC(NC(=O)C2=C(OC)C=CC=C2OC)=C1 +CH$IUPAC: InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) +CH$LINK: CAS 87387-81-3 +CH$LINK: CHEBI 63956 +CH$LINK: KEGG C18504 +CH$LINK: PUBCHEM CID:73672 +CH$LINK: INCHIKEY PMHURSZHKKJGBM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66323 +CH$LINK: COMPTOX DTXSID8024159 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.495 min +MS$FOCUSED_ION: BASE_PEAK 333.1814 +MS$FOCUSED_ION: PRECURSOR_M/Z 333.1809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24972804 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0904000000-b92a22a072fff8b64a22 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 150.0311 C8H6O3+ 1 150.0311 -0.21 + 165.0545 C9H9O3+ 1 165.0546 -0.87 + 222.0755 C11H12NO4+ 1 222.0761 -2.81 + 333.1805 C18H25N2O4+ 1 333.1809 -1.16 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 150.0311 2688 1 + 165.0545 1761107.5 999 + 222.0755 4934 2 + 333.1805 878497.5 498 +// diff --git a/UFZ/MSBNK-UFZ-WANA310505070APH.txt b/UFZ/MSBNK-UFZ-WANA310505070APH.txt new file mode 100644 index 00000000000..654ea92ed4c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA310505070APH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA310505070APH +RECORD_TITLE: Isoxaben; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Isoxaben +CH$NAME: 2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H24N2O4 +CH$EXACT_MASS: 332.173607248 +CH$SMILES: CCC(C)(CC)C1=NOC(NC(=O)C2=C(OC)C=CC=C2OC)=C1 +CH$IUPAC: InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) +CH$LINK: CAS 87387-81-3 +CH$LINK: CHEBI 63956 +CH$LINK: KEGG C18504 +CH$LINK: PUBCHEM CID:73672 +CH$LINK: INCHIKEY PMHURSZHKKJGBM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66323 +CH$LINK: COMPTOX DTXSID8024159 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.495 min +MS$FOCUSED_ION: BASE_PEAK 333.1814 +MS$FOCUSED_ION: PRECURSOR_M/Z 333.1809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24972804 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-4f859ecfa73a6bb0f8a0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 150.0309 C8H6O3+ 1 150.0311 -1.43 + 165.0545 C9H9O3+ 1 165.0546 -0.6 + 170.1176 C9H16NO2+ 1 170.1176 0.34 + 222.076 C11H12NO4+ 1 222.0761 -0.27 + 333.1806 C18H25N2O4+ 1 333.1809 -0.88 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 150.0309 2740.3 1 + 165.0545 1789412.8 999 + 170.1176 1893.4 1 + 222.076 3452 1 + 333.1806 50228.1 28 +// diff --git a/UFZ/MSBNK-UFZ-WANA3105213166PH.txt b/UFZ/MSBNK-UFZ-WANA3105213166PH.txt new file mode 100644 index 00000000000..a8153fded6e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3105213166PH.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-UFZ-WANA3105213166PH +RECORD_TITLE: Isoxaben; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Isoxaben +CH$NAME: 2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H24N2O4 +CH$EXACT_MASS: 332.173607248 +CH$SMILES: CCC(C)(CC)C1=NOC(NC(=O)C2=C(OC)C=CC=C2OC)=C1 +CH$IUPAC: InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) +CH$LINK: CAS 87387-81-3 +CH$LINK: CHEBI 63956 +CH$LINK: KEGG C18504 +CH$LINK: PUBCHEM CID:73672 +CH$LINK: INCHIKEY PMHURSZHKKJGBM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66323 +CH$LINK: COMPTOX DTXSID8024159 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.495 min +MS$FOCUSED_ION: BASE_PEAK 333.1818 +MS$FOCUSED_ION: PRECURSOR_M/Z 333.1809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24204142 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-8dbea21a414345f22948 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 1 77.0386 -0.71 + 79.0542 C6H7+ 1 79.0542 -0.36 + 81.0697 C6H9+ 1 81.0699 -1.82 + 92.026 C6H4O+ 1 92.0257 3.25 + 94.0414 C6H6O+ 1 94.0413 1.22 + 95.0493 C6H7O+ 1 95.0491 1.84 + 105.0335 C7H5O+ 1 105.0335 0.44 + 105.0447 C6H5N2+ 1 105.0447 -0.1 + 107.0128 C6H3O2+ 1 107.0128 0.72 + 107.0492 C7H7O+ 1 107.0491 0.14 + 109.0648 C7H9O+ 1 109.0648 -0.08 + 122.0362 C7H6O2+ 1 122.0362 0 + 123.0398 C2H7N2O4+ 1 123.04 -1.59 + 125.0597 C7H9O2+ 1 125.0597 -0.43 + 135.0441 C8H7O2+ 1 135.0441 0.18 + 135.0553 C7H7N2O+ 1 135.0553 0.27 + 137.0599 C8H9O2+ 1 137.0597 1.18 + 150.0312 C8H6O3+ 1 150.0311 0.45 + 165.0546 C9H9O3+ 1 165.0546 0.08 + 168.0415 C8H8O4+ 1 168.0417 -1.12 + 182.0575 C9H10O4+ 1 182.0574 0.66 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 77.0385 63370.5 12 + 79.0542 65501.1 12 + 81.0697 7336.5 1 + 92.026 6791.5 1 + 94.0414 9153 1 + 95.0493 8983.8 1 + 105.0335 21725.6 4 + 105.0447 31111.3 6 + 107.0128 50327.3 9 + 107.0492 103769.8 20 + 109.0648 56451.7 11 + 122.0362 351572.1 68 + 123.0398 6861.5 1 + 125.0597 9011.1 1 + 135.0441 89749.3 17 + 135.0553 21441 4 + 137.0599 21662.7 4 + 150.0312 1445899.9 282 + 165.0546 5119523 999 + 168.0415 106512.8 20 + 182.0575 14582.6 2 +// diff --git a/UFZ/MSBNK-UFZ-WANA3105237762PH.txt b/UFZ/MSBNK-UFZ-WANA3105237762PH.txt new file mode 100644 index 00000000000..3dac2e5962e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3105237762PH.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-UFZ-WANA3105237762PH +RECORD_TITLE: Isoxaben; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Isoxaben +CH$NAME: 2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H24N2O4 +CH$EXACT_MASS: 332.173607248 +CH$SMILES: CCC(C)(CC)C1=NOC(NC(=O)C2=C(OC)C=CC=C2OC)=C1 +CH$IUPAC: InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) +CH$LINK: CAS 87387-81-3 +CH$LINK: CHEBI 63956 +CH$LINK: KEGG C18504 +CH$LINK: PUBCHEM CID:73672 +CH$LINK: INCHIKEY PMHURSZHKKJGBM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66323 +CH$LINK: COMPTOX DTXSID8024159 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.495 min +MS$FOCUSED_ION: BASE_PEAK 333.1818 +MS$FOCUSED_ION: PRECURSOR_M/Z 333.1809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24204142 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0gb9-0900000000-328c93347896e8df05ca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 75.0229 C6H3+ 1 75.0229 -0.79 + 77.0385 C6H5+ 1 77.0386 -0.81 + 79.0542 C6H7+ 1 79.0542 -0.74 + 81.0338 C5H5O+ 1 81.0335 3.93 + 81.0697 C6H9+ 1 81.0699 -2.38 + 91.0543 C7H7+ 1 91.0542 1.28 + 92.0256 C6H4O+ 1 92.0257 -0.48 + 94.0413 C6H6O+ 1 94.0413 0.32 + 95.0491 C6H7O+ 1 95.0491 -0.41 + 105.0335 C7H5O+ 1 105.0335 -0.29 + 105.0448 C6H5N2+ 1 105.0447 0.41 + 107.0128 C6H3O2+ 1 107.0128 0.08 + 107.0491 C7H7O+ 1 107.0491 -0.15 + 109.0648 C7H9O+ 1 109.0648 -0.15 + 120.0207 C7H4O2+ 1 120.0206 0.96 + 121.0283 C7H5O2+ 1 121.0284 -1.06 + 122.0362 C7H6O2+ 1 122.0362 -0.12 + 123.0395 C2H7N2O4+ 1 123.04 -4.01 + 125.0598 C7H9O2+ 1 125.0597 0.43 + 135.0441 C8H7O2+ 1 135.0441 0.18 + 135.0555 C7H7N2O+ 1 135.0553 1.29 + 137.0598 C8H9O2+ 1 137.0597 0.4 + 150.0312 C8H6O3+ 1 150.0311 0.35 + 165.0546 C9H9O3+ 1 165.0546 -0.01 + 168.0416 C8H8O4+ 1 168.0417 -0.58 + 182.0573 C9H10O4+ 1 182.0574 -0.34 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 75.0229 6167.5 3 + 77.0385 85078.8 46 + 79.0542 61059.6 33 + 81.0338 1955.4 1 + 81.0697 6803.7 3 + 91.0543 3347.9 1 + 92.0256 22498.5 12 + 94.0413 10733.7 5 + 95.0491 12464.7 6 + 105.0335 22674.2 12 + 105.0448 47091.8 25 + 107.0128 138417.4 75 + 107.0491 70992.5 38 + 109.0648 43761.7 23 + 120.0207 13051.7 7 + 121.0283 2660.5 1 + 122.0362 538490.4 293 + 123.0395 8970.9 4 + 125.0598 7936 4 + 135.0441 89973.5 48 + 135.0555 13466.5 7 + 137.0598 12769.7 6 + 150.0312 1188198.9 646 + 165.0546 1835389.9 999 + 168.0416 95486.4 51 + 182.0573 9585 5 +// diff --git a/UFZ/MSBNK-UFZ-WANA310525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA310525AF82PH.txt new file mode 100644 index 00000000000..310a2b7ae24 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA310525AF82PH.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-UFZ-WANA310525AF82PH +RECORD_TITLE: Isoxaben; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Isoxaben +CH$NAME: 2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C18H24N2O4 +CH$EXACT_MASS: 332.173607248 +CH$SMILES: CCC(C)(CC)C1=NOC(NC(=O)C2=C(OC)C=CC=C2OC)=C1 +CH$IUPAC: InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21) +CH$LINK: CAS 87387-81-3 +CH$LINK: CHEBI 63956 +CH$LINK: KEGG C18504 +CH$LINK: PUBCHEM CID:73672 +CH$LINK: INCHIKEY PMHURSZHKKJGBM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 66323 +CH$LINK: COMPTOX DTXSID8024159 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.495 min +MS$FOCUSED_ION: BASE_PEAK 333.1818 +MS$FOCUSED_ION: PRECURSOR_M/Z 333.1809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24204142 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0v4i-0900000000-df43f866ac3082e74022 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 75.0229 C6H3+ 1 75.0229 0.23 + 77.0385 C6H5+ 1 77.0386 -0.61 + 79.0542 C6H7+ 1 79.0542 -0.65 + 81.0335 C5H5O+ 1 81.0335 -0.49 + 81.0698 C6H9+ 1 81.0699 -1.07 + 91.0542 C7H7+ 1 91.0542 -0.4 + 92.0257 C6H4O+ 1 92.0257 0.18 + 94.0413 C6H6O+ 1 94.0413 -0.65 + 95.0492 C6H7O+ 1 95.0491 0.23 + 105.0336 C7H5O+ 1 105.0335 0.73 + 105.0448 C6H5N2+ 1 105.0447 0.56 + 107.0128 C6H3O2+ 1 107.0128 0.29 + 107.0492 C7H7O+ 1 107.0491 0.14 + 109.0648 C7H9O+ 1 109.0648 -0.01 + 120.0206 C7H4O2+ 1 120.0206 0.13 + 121.0285 C7H5O2+ 1 121.0284 1.14 + 122.0362 C7H6O2+ 1 122.0362 0 + 123.0395 C2H7N2O4+ 1 123.04 -4.26 + 125.0596 C7H9O2+ 1 125.0597 -0.79 + 135.0441 C8H7O2+ 1 135.0441 0.18 + 135.0552 C7H7N2O+ 1 135.0553 -0.29 + 137.0597 C8H9O2+ 1 137.0597 -0.16 + 150.0312 C8H6O3+ 1 150.0311 0.45 + 165.0546 C9H9O3+ 1 165.0546 0.08 + 168.0417 C8H8O4+ 1 168.0417 -0.12 + 182.0575 C9H10O4+ 1 182.0574 0.66 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 75.0229 7592.9 14 + 77.0385 57946.6 109 + 79.0542 29198.3 55 + 81.0335 1704.2 3 + 81.0698 2555.6 4 + 91.0542 1538.8 2 + 92.0257 22864.3 43 + 94.0413 6151.5 11 + 95.0492 8900.8 16 + 105.0336 12063.1 22 + 105.0448 42213.1 79 + 107.0128 195285.2 368 + 107.0492 25164.4 47 + 109.0648 18423 34 + 120.0206 11942.6 22 + 121.0285 4307.5 8 + 122.0362 432682.4 817 + 123.0395 6267.7 11 + 125.0596 3581.3 6 + 135.0441 40473.2 76 + 135.0552 7272.5 13 + 137.0597 4010.9 7 + 150.0312 529027.5 999 + 165.0546 408081.4 770 + 168.0417 44937.5 84 + 182.0575 4844.8 9 +// diff --git a/UFZ/MSBNK-UFZ-WANA310601AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA310601AD6CPM.txt new file mode 100644 index 00000000000..35db9a30d92 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA310601AD6CPM.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA310601AD6CPM +RECORD_TITLE: Methyltriphenylphosphonium; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methyltriphenylphosphonium +CH$NAME: Triphenylmethylphosphonium +CH$NAME: methyl(triphenyl)phosphanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H18P +CH$EXACT_MASS: 277.114063626091 +CH$SMILES: C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 +CH$LINK: CAS 21176-92-1 +CH$LINK: PUBCHEM CID:74506 +CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 67087 +CH$LINK: COMPTOX DTXSID20166591 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.049 min +MS$FOCUSED_ION: BASE_PEAK 277.115 +MS$FOCUSED_ION: PRECURSOR_M/Z 277.1141 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 54319980 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0090000000-6ed5990f4e5be6ae0c41 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 277.1139 C19H18P+ 1 277.1141 -0.53 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 277.1139 13791195 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA310603B085PM.txt b/UFZ/MSBNK-UFZ-WANA310603B085PM.txt new file mode 100644 index 00000000000..675d5e6ef2f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA310603B085PM.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA310603B085PM +RECORD_TITLE: Methyltriphenylphosphonium; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methyltriphenylphosphonium +CH$NAME: Triphenylmethylphosphonium +CH$NAME: methyl(triphenyl)phosphanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H18P +CH$EXACT_MASS: 277.114063626091 +CH$SMILES: C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 +CH$LINK: CAS 21176-92-1 +CH$LINK: PUBCHEM CID:74506 +CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 67087 +CH$LINK: COMPTOX DTXSID20166591 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.049 min +MS$FOCUSED_ION: BASE_PEAK 277.115 +MS$FOCUSED_ION: PRECURSOR_M/Z 277.1141 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 54319980 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0090000000-4757f82cb5e492c5d909 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 277.114 C19H18P+ 1 277.1141 -0.09 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 277.114 14071792 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA310605070APM.txt b/UFZ/MSBNK-UFZ-WANA310605070APM.txt new file mode 100644 index 00000000000..43f53e79720 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA310605070APM.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA310605070APM +RECORD_TITLE: Methyltriphenylphosphonium; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methyltriphenylphosphonium +CH$NAME: Triphenylmethylphosphonium +CH$NAME: methyl(triphenyl)phosphanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H18P +CH$EXACT_MASS: 277.114063626091 +CH$SMILES: C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 +CH$LINK: CAS 21176-92-1 +CH$LINK: PUBCHEM CID:74506 +CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 67087 +CH$LINK: COMPTOX DTXSID20166591 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.049 min +MS$FOCUSED_ION: BASE_PEAK 277.115 +MS$FOCUSED_ION: PRECURSOR_M/Z 277.1141 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 54319980 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0090000000-112cac893317981a0abb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 277.1141 C19H18P+ 1 277.1141 0.02 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 277.1141 12523709 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA310611C9CFPM.txt b/UFZ/MSBNK-UFZ-WANA310611C9CFPM.txt new file mode 100644 index 00000000000..e9f6d91d6fd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA310611C9CFPM.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA310611C9CFPM +RECORD_TITLE: Methyltriphenylphosphonium; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methyltriphenylphosphonium +CH$NAME: Triphenylmethylphosphonium +CH$NAME: methyl(triphenyl)phosphanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H18P +CH$EXACT_MASS: 277.114063626091 +CH$SMILES: C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 +CH$LINK: CAS 21176-92-1 +CH$LINK: PUBCHEM CID:74506 +CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 67087 +CH$LINK: COMPTOX DTXSID20166591 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.091 min +MS$FOCUSED_ION: BASE_PEAK 277.1151 +MS$FOCUSED_ION: PRECURSOR_M/Z 277.1141 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 39546268 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0090000000-57e9d32521a1e577842a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 277.1144 C19H18P+ 1 277.1141 1.06 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 277.1144 9745659 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA310613D9F1PM.txt b/UFZ/MSBNK-UFZ-WANA310613D9F1PM.txt new file mode 100644 index 00000000000..0d61cedc278 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA310613D9F1PM.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA310613D9F1PM +RECORD_TITLE: Methyltriphenylphosphonium; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methyltriphenylphosphonium +CH$NAME: Triphenylmethylphosphonium +CH$NAME: methyl(triphenyl)phosphanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H18P +CH$EXACT_MASS: 277.114063626091 +CH$SMILES: C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 +CH$LINK: CAS 21176-92-1 +CH$LINK: PUBCHEM CID:74506 +CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 67087 +CH$LINK: COMPTOX DTXSID20166591 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.091 min +MS$FOCUSED_ION: BASE_PEAK 277.1151 +MS$FOCUSED_ION: PRECURSOR_M/Z 277.1141 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 39546268 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0090000000-cffe30bbe1fa6d99239c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 108.0123 C6H5P+ 1 108.0123 0.09 + 200.0741 C13H13P+ 1 200.0749 -3.95 + 261.0832 C18H14P+ 1 261.0828 1.71 + 262.0908 C18H15P+ 1 262.0906 0.96 + 277.1143 C19H18P+ 1 277.1141 0.84 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 108.0123 11576.7 1 + 200.0741 9564.3 1 + 261.0832 9093.4 1 + 262.0908 68900.4 7 + 277.1143 8744157 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA3106155BE0PM.txt b/UFZ/MSBNK-UFZ-WANA3106155BE0PM.txt new file mode 100644 index 00000000000..06a06ca45ce --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3106155BE0PM.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UFZ-WANA3106155BE0PM +RECORD_TITLE: Methyltriphenylphosphonium; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methyltriphenylphosphonium +CH$NAME: Triphenylmethylphosphonium +CH$NAME: methyl(triphenyl)phosphanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H18P +CH$EXACT_MASS: 277.114063626091 +CH$SMILES: C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 +CH$LINK: CAS 21176-92-1 +CH$LINK: PUBCHEM CID:74506 +CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 67087 +CH$LINK: COMPTOX DTXSID20166591 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.091 min +MS$FOCUSED_ION: BASE_PEAK 277.1151 +MS$FOCUSED_ION: PRECURSOR_M/Z 277.1141 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 39546268 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0090000000-80c3e80cd71aa64fc17f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 108.0124 C6H5P+ 1 108.0123 0.59 + 183.0357 C12H8P+ 1 183.0358 -0.44 + 184.0435 C12H9P+ 1 184.0436 -0.59 + 185.0514 C12H10P+ 1 185.0515 -0.12 + 200.075 C13H13P+ 1 200.0749 0.55 + 261.0831 C18H14P+ 1 261.0828 1.24 + 262.0911 C18H15P+ 1 262.0906 1.89 + 277.1144 C19H18P+ 1 277.1141 1.17 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 108.0124 130132.4 23 + 183.0357 23011 4 + 184.0435 53249.9 9 + 185.0514 42575.2 7 + 200.075 24171.1 4 + 261.0831 125734.5 23 + 262.0911 291061.1 53 + 277.1144 5434300 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA3106213166PM.txt b/UFZ/MSBNK-UFZ-WANA3106213166PM.txt new file mode 100644 index 00000000000..b159ecd1281 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3106213166PM.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-UFZ-WANA3106213166PM +RECORD_TITLE: Methyltriphenylphosphonium; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methyltriphenylphosphonium +CH$NAME: Triphenylmethylphosphonium +CH$NAME: methyl(triphenyl)phosphanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H18P +CH$EXACT_MASS: 277.114063626091 +CH$SMILES: C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 +CH$LINK: CAS 21176-92-1 +CH$LINK: PUBCHEM CID:74506 +CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 67087 +CH$LINK: COMPTOX DTXSID20166591 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.138 min +MS$FOCUSED_ION: BASE_PEAK 277.1149 +MS$FOCUSED_ION: PRECURSOR_M/Z 277.1141 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13993600 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0290000000-33372b23e740a804995e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0542 C6H7+ 1 79.0542 0.2 + 91.0544 C7H7+ 1 91.0542 1.42 + 107.0046 C6H4P+ 1 107.0045 1.15 + 108.0124 C6H5P+ 1 108.0123 0.36 + 121.0202 C7H6P+ 1 121.0202 0.62 + 123.0357 C7H8P+ 1 123.0358 -0.87 + 152.0623 C12H8+ 1 152.0621 1.33 + 154.0778 C12H10+ 1 154.0777 0.4 + 155.0854 C12H11+ 1 155.0855 -1.09 + 183.0358 C12H8P+ 1 183.0358 -0.29 + 184.0436 C12H9P+ 1 184.0436 -0.05 + 185.0514 C12H10P+ 1 185.0515 -0.45 + 199.067 C13H12P+ 1 199.0671 -0.74 + 200.075 C13H13P+ 1 200.0749 0.12 + 230.1096 C18H14+ 1 230.109 2.55 + 261.0828 C18H14P+ 1 261.0828 0.08 + 262.0907 C18H15P+ 1 262.0906 0.38 + 277.1141 C19H18P+ 1 277.1141 -0.04 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 79.0542 29237.5 9 + 91.0544 13151.9 4 + 107.0046 13866.4 4 + 108.0124 487869.3 163 + 121.0202 13421.4 4 + 123.0357 5260 1 + 152.0623 3621.2 1 + 154.0778 9108 3 + 155.0854 5998.9 2 + 183.0358 178455.2 59 + 184.0436 137749.2 46 + 185.0514 248789.4 83 + 199.067 36583 12 + 200.075 64915.6 21 + 230.1096 3469 1 + 261.0828 425905.3 142 + 262.0907 453169 151 + 277.1141 2980488 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA3106237762PM.txt b/UFZ/MSBNK-UFZ-WANA3106237762PM.txt new file mode 100644 index 00000000000..4b62bcf582c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3106237762PM.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-UFZ-WANA3106237762PM +RECORD_TITLE: Methyltriphenylphosphonium; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methyltriphenylphosphonium +CH$NAME: Triphenylmethylphosphonium +CH$NAME: methyl(triphenyl)phosphanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H18P +CH$EXACT_MASS: 277.114063626091 +CH$SMILES: C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 +CH$LINK: CAS 21176-92-1 +CH$LINK: PUBCHEM CID:74506 +CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 67087 +CH$LINK: COMPTOX DTXSID20166591 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.138 min +MS$FOCUSED_ION: BASE_PEAK 277.1149 +MS$FOCUSED_ION: PRECURSOR_M/Z 277.1141 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13993600 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-06w9-0980000000-ecd4534541d443bdc532 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0543 C6H7+ 1 79.0542 0.78 + 91.0544 C7H7+ 1 91.0542 1.75 + 107.0046 C6H4P+ 1 107.0045 1.22 + 108.0124 C6H5P+ 1 108.0123 0.79 + 121.0203 C7H6P+ 1 121.0202 1.25 + 123.0362 C7H8P+ 1 123.0358 2.78 + 141.0704 C11H9+ 1 141.0699 3.82 + 152.0621 C12H8+ 1 152.0621 0.03 + 154.0779 C12H10+ 1 154.0777 0.99 + 155.0856 C12H11+ 1 155.0855 0.28 + 183.0359 C12H8P+ 1 183.0358 0.46 + 184.0438 C12H9P+ 1 184.0436 0.86 + 185.0514 C12H10P+ 1 185.0515 -0.12 + 199.0671 C13H12P+ 1 199.0671 0.18 + 200.0751 C13H13P+ 1 200.0749 0.65 + 230.1096 C18H14+ 1 230.109 2.49 + 261.0829 C18H14P+ 1 261.0828 0.43 + 262.091 C18H15P+ 1 262.0906 1.66 + 277.1142 C19H18P+ 1 277.1141 0.4 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 79.0543 40979.8 38 + 91.0544 18631 17 + 107.0046 38756.2 36 + 108.0124 664882.1 624 + 121.0203 19545.2 18 + 123.0362 6940.8 6 + 141.0704 3397.8 3 + 152.0621 11994.2 11 + 154.0779 18823.8 17 + 155.0856 6081.6 5 + 183.0359 568090.9 533 + 184.0438 127994.1 120 + 185.0514 477166.9 447 + 199.0671 68919.2 64 + 200.0751 61202.4 57 + 230.1096 5177.7 4 + 261.0829 509309.9 478 + 262.091 254878.1 239 + 277.1142 1064307.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA310625AF82PM.txt b/UFZ/MSBNK-UFZ-WANA310625AF82PM.txt new file mode 100644 index 00000000000..83a29eaf3b0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA310625AF82PM.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-UFZ-WANA310625AF82PM +RECORD_TITLE: Methyltriphenylphosphonium; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methyltriphenylphosphonium +CH$NAME: Triphenylmethylphosphonium +CH$NAME: methyl(triphenyl)phosphanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H18P +CH$EXACT_MASS: 277.114063626091 +CH$SMILES: C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 +CH$LINK: CAS 21176-92-1 +CH$LINK: PUBCHEM CID:74506 +CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 67087 +CH$LINK: COMPTOX DTXSID20166591 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.138 min +MS$FOCUSED_ION: BASE_PEAK 277.1149 +MS$FOCUSED_ION: PRECURSOR_M/Z 277.1141 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13993600 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-053r-0920000000-874b520ea80f0959d15a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0543 C6H7+ 1 79.0542 1.17 + 91.0544 C7H7+ 1 91.0542 1.42 + 107.0047 C6H4P+ 1 107.0045 1.65 + 108.0125 C6H5P+ 1 108.0123 1.07 + 121.0203 C7H6P+ 1 121.0202 1.32 + 123.036 C7H8P+ 1 123.0358 1.92 + 141.0701 C11H9+ 1 141.0699 1.76 + 152.0622 C12H8+ 1 152.0621 1.03 + 154.0779 C12H10+ 1 154.0777 1.39 + 183.0359 C12H8P+ 1 183.0358 0.71 + 185.0514 C12H10P+ 1 185.0515 -0.21 + 199.0672 C13H12P+ 1 199.0671 0.41 + 200.0752 C13H13P+ 1 200.0749 1.19 + 230.109 C18H14+ 1 230.109 -0.17 + 261.0829 C18H14P+ 1 261.0828 0.55 + 262.0917 C18H15P+ 1 262.0906 4.34 + 277.1142 C19H18P+ 1 277.1141 0.62 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 79.0543 34799 32 + 91.0544 20541.9 19 + 107.0047 69151.8 64 + 108.0125 591679.1 549 + 121.0203 22247.5 20 + 123.036 7600.9 7 + 141.0701 12579.2 11 + 152.0622 32143.9 29 + 154.0779 20843 19 + 183.0359 1074710.6 999 + 185.0514 463378 430 + 199.0672 80980.5 75 + 200.0752 29780.9 27 + 230.109 3041.1 2 + 261.0829 327795.2 304 + 262.0917 79691.6 74 + 277.1142 273137.5 253 +// diff --git a/UFZ/MSBNK-UFZ-WANA312701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA312701AD6CPH.txt new file mode 100644 index 00000000000..2f2b19fe72f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA312701AD6CPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA312701AD6CPH +RECORD_TITLE: Pyridaben; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pyridaben +CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H25ClN2OS +CH$EXACT_MASS: 364.1376121 +CH$SMILES: CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O +CH$IUPAC: InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3 +CH$LINK: CAS 2793-06-8 +CH$LINK: CHEBI 38626 +CH$LINK: KEGG C18614 +CH$LINK: PUBCHEM CID:91754 +CH$LINK: INCHIKEY DWFZBUWUXWZWKD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82852 +CH$LINK: COMPTOX DTXSID5032573 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.370 min +MS$FOCUSED_ION: BASE_PEAK 116.9862 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.1449 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1539081.88 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0aor-0009000000-1d7f7d30a67f59000cf5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.117 C11H15+ 1 147.1168 1.41 + 309.0831 C15H18ClN2OS+ 1 309.0823 2.59 + 365.1456 C19H26ClN2OS+ 1 365.1449 1.86 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 147.117 1189.4 29 + 309.0831 40684.2 999 + 365.1456 30419.1 746 +// diff --git a/UFZ/MSBNK-UFZ-WANA312703B085PH.txt b/UFZ/MSBNK-UFZ-WANA312703B085PH.txt new file mode 100644 index 00000000000..0c11b01d118 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA312703B085PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA312703B085PH +RECORD_TITLE: Pyridaben; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pyridaben +CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H25ClN2OS +CH$EXACT_MASS: 364.1376121 +CH$SMILES: CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O +CH$IUPAC: InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3 +CH$LINK: CAS 2793-06-8 +CH$LINK: CHEBI 38626 +CH$LINK: KEGG C18614 +CH$LINK: PUBCHEM CID:91754 +CH$LINK: INCHIKEY DWFZBUWUXWZWKD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82852 +CH$LINK: COMPTOX DTXSID5032573 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.370 min +MS$FOCUSED_ION: BASE_PEAK 116.9862 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.1449 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1539081.88 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0109000000-d277e59e4b2cebd8a8a4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.1174 C11H15+ 1 147.1168 4 + 309.0831 C15H18ClN2OS+ 1 309.0823 2.59 + 365.146 C19H26ClN2OS+ 1 365.1449 2.95 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 147.1174 13632 132 + 309.0831 102486.5 999 + 365.146 4090 39 +// diff --git a/UFZ/MSBNK-UFZ-WANA312705070APH.txt b/UFZ/MSBNK-UFZ-WANA312705070APH.txt new file mode 100644 index 00000000000..2c2e544930d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA312705070APH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA312705070APH +RECORD_TITLE: Pyridaben; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pyridaben +CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H25ClN2OS +CH$EXACT_MASS: 364.1376121 +CH$SMILES: CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O +CH$IUPAC: InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3 +CH$LINK: CAS 2793-06-8 +CH$LINK: CHEBI 38626 +CH$LINK: KEGG C18614 +CH$LINK: PUBCHEM CID:91754 +CH$LINK: INCHIKEY DWFZBUWUXWZWKD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82852 +CH$LINK: COMPTOX DTXSID5032573 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.370 min +MS$FOCUSED_ION: BASE_PEAK 116.9862 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.1449 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1539081.88 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052b-0904000000-eefea2478b46c6e71f28 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.1173 C11H15+ 1 147.1168 3.17 + 309.083 C15H18ClN2OS+ 1 309.0823 2.3 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 147.1173 97817.1 999 + 309.083 51872.5 529 +// diff --git a/UFZ/MSBNK-UFZ-WANA312711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA312711C9CFPH.txt new file mode 100644 index 00000000000..4b28ef28308 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA312711C9CFPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA312711C9CFPH +RECORD_TITLE: Pyridaben; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pyridaben +CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H25ClN2OS +CH$EXACT_MASS: 364.1376121 +CH$SMILES: CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O +CH$IUPAC: InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3 +CH$LINK: CAS 2793-06-8 +CH$LINK: CHEBI 38626 +CH$LINK: KEGG C18614 +CH$LINK: PUBCHEM CID:91754 +CH$LINK: INCHIKEY DWFZBUWUXWZWKD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82852 +CH$LINK: COMPTOX DTXSID5032573 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.380 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.1449 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2643275.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-8f39f8527e9f228c0d68 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.1174 C11H15+ 1 147.1168 4.22 + 169.0325 C5H12ClNOS+ 1 169.0323 1.24 + 309.0833 C15H18ClN2OS+ 1 309.0823 3.4 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 147.1174 192145.6 999 + 169.0325 861.1 4 + 309.0833 9359 48 +// diff --git a/UFZ/MSBNK-UFZ-WANA312713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA312713D9F1PH.txt new file mode 100644 index 00000000000..1538fae4943 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA312713D9F1PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA312713D9F1PH +RECORD_TITLE: Pyridaben; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pyridaben +CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H25ClN2OS +CH$EXACT_MASS: 364.1376121 +CH$SMILES: CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O +CH$IUPAC: InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3 +CH$LINK: CAS 2793-06-8 +CH$LINK: CHEBI 38626 +CH$LINK: KEGG C18614 +CH$LINK: PUBCHEM CID:91754 +CH$LINK: INCHIKEY DWFZBUWUXWZWKD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82852 +CH$LINK: COMPTOX DTXSID5032573 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.380 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.1449 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2643275.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-25b9b6dc3ea71f632c1e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0703 C8H9+ 1 105.0699 4.22 + 147.1174 C11H15+ 1 147.1168 3.91 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 105.0703 4139.7 15 + 147.1174 271847.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA3127155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3127155BE0PH.txt new file mode 100644 index 00000000000..82172b75b8b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3127155BE0PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA3127155BE0PH +RECORD_TITLE: Pyridaben; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pyridaben +CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H25ClN2OS +CH$EXACT_MASS: 364.1376121 +CH$SMILES: CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O +CH$IUPAC: InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3 +CH$LINK: CAS 2793-06-8 +CH$LINK: CHEBI 38626 +CH$LINK: KEGG C18614 +CH$LINK: PUBCHEM CID:91754 +CH$LINK: INCHIKEY DWFZBUWUXWZWKD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82852 +CH$LINK: COMPTOX DTXSID5032573 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.380 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.1449 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2643275.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-4fe3ef6d9b37ac1dea4f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0703 C8H9+ 1 105.0699 3.86 + 147.1174 C11H15+ 1 147.1168 3.91 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 105.0703 11279.4 63 + 147.1174 178685.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA3127213166PH.txt b/UFZ/MSBNK-UFZ-WANA3127213166PH.txt new file mode 100644 index 00000000000..be1c7c59ec3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3127213166PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA3127213166PH +RECORD_TITLE: Pyridaben; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pyridaben +CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H25ClN2OS +CH$EXACT_MASS: 364.1376121 +CH$SMILES: CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O +CH$IUPAC: InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3 +CH$LINK: CAS 2793-06-8 +CH$LINK: CHEBI 38626 +CH$LINK: KEGG C18614 +CH$LINK: PUBCHEM CID:91754 +CH$LINK: INCHIKEY DWFZBUWUXWZWKD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82852 +CH$LINK: COMPTOX DTXSID5032573 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.466 min +MS$FOCUSED_ION: BASE_PEAK 65.0597 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.1449 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 804342 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-a11b0c59188a286c2e73 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0704 C8H9+ 1 105.0699 4.93 + 107.086 C8H11+ 1 107.0855 4.62 + 119.0861 C9H11+ 1 119.0855 4.92 + 147.1175 C11H15+ 1 147.1168 4.86 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 105.0704 10027.6 159 + 107.086 1493.1 23 + 119.0861 13720 218 + 147.1175 62630.7 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA3127237762PH.txt b/UFZ/MSBNK-UFZ-WANA3127237762PH.txt new file mode 100644 index 00000000000..467e05f7e3c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3127237762PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA3127237762PH +RECORD_TITLE: Pyridaben; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pyridaben +CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H25ClN2OS +CH$EXACT_MASS: 364.1376121 +CH$SMILES: CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O +CH$IUPAC: InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3 +CH$LINK: CAS 2793-06-8 +CH$LINK: CHEBI 38626 +CH$LINK: KEGG C18614 +CH$LINK: PUBCHEM CID:91754 +CH$LINK: INCHIKEY DWFZBUWUXWZWKD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82852 +CH$LINK: COMPTOX DTXSID5032573 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.466 min +MS$FOCUSED_ION: BASE_PEAK 65.0597 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.1449 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 804342 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-0900000000-9be191d0ddd3a389e1d8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0703 C8H9+ 1 105.0699 4.28 + 107.0856 C8H11+ 1 107.0855 0.84 + 119.0861 C9H11+ 1 119.0855 4.6 + 147.1175 C11H15+ 1 147.1168 4.55 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 105.0703 6045.8 424 + 107.0856 1022.6 71 + 119.0861 6649.4 466 + 147.1175 14226.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA312725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA312725AF82PH.txt new file mode 100644 index 00000000000..b36f58874ed --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA312725AF82PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA312725AF82PH +RECORD_TITLE: Pyridaben; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pyridaben +CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C19H25ClN2OS +CH$EXACT_MASS: 364.1376121 +CH$SMILES: CC(C)(C)N1N=CC(SCC2=CC=C(C=C2)C(C)(C)C)=C(Cl)C1=O +CH$IUPAC: InChI=1S/C19H25ClN2OS/c1-18(2,3)14-9-7-13(8-10-14)12-24-15-11-21-22(19(4,5)6)17(23)16(15)20/h7-11H,12H2,1-6H3 +CH$LINK: CAS 2793-06-8 +CH$LINK: CHEBI 38626 +CH$LINK: KEGG C18614 +CH$LINK: PUBCHEM CID:91754 +CH$LINK: INCHIKEY DWFZBUWUXWZWKD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82852 +CH$LINK: COMPTOX DTXSID5032573 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 14.466 min +MS$FOCUSED_ION: BASE_PEAK 65.0597 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.1449 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 804342 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-066s-0900000000-b3e1a54b50ee51c53896 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0702 C8H9+ 1 105.0699 3.48 + 119.0861 C9H11+ 1 119.0855 4.67 + 147.1174 C11H15+ 1 147.1168 4.03 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 105.0702 2674.7 660 + 119.0861 4045.4 999 + 147.1174 2439.4 602 +// diff --git a/UFZ/MSBNK-UFZ-WANA313011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA313011C9CFPH.txt new file mode 100644 index 00000000000..84d16e38627 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA313011C9CFPH.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-UFZ-WANA313011C9CFPH +RECORD_TITLE: Pyriproxyfen; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pyriproxyfen +CH$NAME: 2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H19NO3 +CH$EXACT_MASS: 321.136493468 +CH$SMILES: CC(COC1=CC=C(OC2=CC=CC=C2)C=C1)OC1=CC=CC=N1 +CH$IUPAC: InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3 +CH$LINK: CAS 95737-68-1 +CH$LINK: CHEBI 39260 +CH$LINK: KEGG C18605 +CH$LINK: PUBCHEM CID:91753 +CH$LINK: INCHIKEY NHDHVHZZCFYRSB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82851 +CH$LINK: COMPTOX DTXSID1032640 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.552 min +MS$FOCUSED_ION: BASE_PEAK 322.1448 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.1438 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9679773 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9710000000-f530a4e4d944c5a2d24e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.0338 C5H4N+ 1 78.0338 -0.21 + 91.0544 C7H7+ 1 91.0542 2.38 + 95.0494 C6H7O+ 1 95.0491 2.48 + 96.0445 C5H6NO+ 1 96.0444 0.64 + 105.0699 C8H9+ 1 105.0699 0.45 + 107.0492 C7H7O+ 1 107.0491 0.15 + 119.0492 C8H7O+ 1 119.0491 0.51 + 121.0648 C8H9O+ 1 121.0648 0.06 + 123.0674 C7H9NO+ 1 123.0679 -3.4 + 129.07 C10H9+ 1 129.0699 0.61 + 133.0649 C9H9O+ 1 133.0648 1.01 + 134.0727 C9H10O+ 1 134.0726 0.55 + 136.0758 C8H10NO+ 1 136.0757 0.44 + 141.0701 C11H9+ 1 141.0699 1.49 + 143.0854 C11H11+ 1 143.0855 -0.56 + 157.0649 C11H9O+ 1 157.0648 0.73 + 170.0729 C12H10O+ 1 170.0726 1.44 + 171.0806 C12H11O+ 1 171.0804 1.08 + 171.1169 C13H15+ 1 171.1168 0.4 + 181.0649 C13H9O+ 1 181.0648 0.83 + 181.1013 C14H13+ 1 181.1012 0.61 + 185.0599 C12H9O2+ 1 185.0597 0.9 + 187.0754 C12H11O2+ 1 187.0754 0.09 + 194.0729 C14H10O+ 1 194.0726 1.38 + 198.0678 C13H10O2+ 1 198.0675 1.28 + 199.0755 C13H11O2+ 1 199.0754 0.83 + 199.1119 C14H15O+ 1 199.1117 1.01 + 209.0963 C15H13O+ 1 209.0961 1.15 + 212.0831 C14H12O2+ 1 212.0832 -0.16 + 227.1069 C15H15O2+ 1 227.1067 0.86 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 78.0338 3853.5 1 + 91.0544 3339.3 1 + 95.0494 2034.1 1 + 96.0445 1991008.4 999 + 105.0699 49451.2 24 + 107.0492 7108.8 3 + 119.0492 75710 37 + 121.0648 2304.8 1 + 123.0674 9587.7 4 + 129.07 30107 15 + 133.0649 83349.7 41 + 134.0727 414057.9 207 + 136.0758 70322.9 35 + 141.0701 4652.6 2 + 143.0854 2258.8 1 + 157.0649 9051.1 4 + 170.0729 11760.1 5 + 171.0806 11649.2 5 + 171.1169 2732.8 1 + 181.0649 10355.3 5 + 181.1013 6295.2 3 + 185.0599 659234.8 330 + 187.0754 3947.4 1 + 194.0729 5325.4 2 + 198.0678 5437.6 2 + 199.0755 65675.1 32 + 199.1119 18932 9 + 209.0963 22777.9 11 + 212.0831 7243 3 + 227.1069 210134.1 105 +// diff --git a/UFZ/MSBNK-UFZ-WANA313013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA313013D9F1PH.txt new file mode 100644 index 00000000000..37098fb4726 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA313013D9F1PH.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-UFZ-WANA313013D9F1PH +RECORD_TITLE: Pyriproxyfen; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pyriproxyfen +CH$NAME: 2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H19NO3 +CH$EXACT_MASS: 321.136493468 +CH$SMILES: CC(COC1=CC=C(OC2=CC=CC=C2)C=C1)OC1=CC=CC=N1 +CH$IUPAC: InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3 +CH$LINK: CAS 95737-68-1 +CH$LINK: CHEBI 39260 +CH$LINK: KEGG C18605 +CH$LINK: PUBCHEM CID:91753 +CH$LINK: INCHIKEY NHDHVHZZCFYRSB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82851 +CH$LINK: COMPTOX DTXSID1032640 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.552 min +MS$FOCUSED_ION: BASE_PEAK 322.1448 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.1438 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9679773 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9800000000-4e1d38d19a1382cf1907 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 1 77.0386 0.51 + 78.0338 C5H4N+ 1 78.0338 -0.41 + 91.0544 C7H7+ 1 91.0542 1.71 + 95.0493 C6H7O+ 1 95.0491 1.2 + 96.0445 C5H6NO+ 1 96.0444 0.72 + 105.07 C8H9+ 1 105.0699 0.74 + 106.0777 C8H10+ 1 106.0777 -0.22 + 107.049 C7H7O+ 1 107.0491 -0.92 + 115.0544 C9H7+ 1 115.0542 1.7 + 116.0619 C9H8+ 1 116.0621 -1.33 + 119.0492 C8H7O+ 1 119.0491 0.83 + 121.0648 C8H9O+ 1 121.0648 -0.32 + 123.0674 C7H9NO+ 1 123.0679 -4.02 + 129.07 C10H9+ 1 129.0699 0.85 + 133.065 C9H9O+ 1 133.0648 1.47 + 134.0727 C9H10O+ 1 134.0726 0.77 + 136.0758 C8H10NO+ 1 136.0757 0.67 + 141.07 C11H9+ 1 141.0699 0.95 + 143.0856 C11H11+ 1 143.0855 0.61 + 153.0699 C12H9+ 1 153.0699 -0.17 + 157.0649 C11H9O+ 1 157.0648 0.73 + 166.0781 C13H10+ 1 166.0777 2.24 + 169.0649 C12H9O+ 1 169.0648 0.45 + 170.0728 C12H10O+ 1 170.0726 0.9 + 171.0805 C12H11O+ 1 171.0804 0.54 + 171.1163 C13H15+ 1 171.1168 -3.07 + 181.0649 C13H9O+ 1 181.0648 0.49 + 181.1012 C14H13+ 1 181.1012 0.1 + 185.0599 C12H9O2+ 1 185.0597 1.14 + 187.0759 C12H11O2+ 1 187.0754 3.03 + 194.0728 C14H10O+ 1 194.0726 1.14 + 198.0676 C13H10O2+ 1 198.0675 0.2 + 199.0756 C13H11O2+ 1 199.0754 1.06 + 199.112 C14H15O+ 1 199.1117 1.32 + 209.0963 C15H13O+ 1 209.0961 1.01 + 212.0839 C14H12O2+ 1 212.0832 3.3 + 227.107 C15H15O2+ 1 227.1067 1.53 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 77.0386 32287.1 9 + 78.0338 23086.2 6 + 91.0544 16577.8 4 + 95.0493 8405.5 2 + 96.0445 3342635.8 999 + 105.07 114622.3 34 + 106.0777 7880.2 2 + 107.049 16442.7 4 + 115.0544 10333 3 + 116.0619 6736.5 2 + 119.0492 336149.8 100 + 121.0648 4959.3 1 + 123.0674 11212.5 3 + 129.07 258913.6 77 + 133.065 112640.2 33 + 134.0727 696984.9 208 + 136.0758 72987.4 21 + 141.07 66511.9 19 + 143.0856 9692.5 2 + 153.0699 8802.9 2 + 157.0649 70653 21 + 166.0781 9187.7 2 + 169.0649 7024 2 + 170.0728 34894.3 10 + 171.0805 31224.6 9 + 171.1163 5229.4 1 + 181.0649 16987.2 5 + 181.1012 8899.2 2 + 185.0599 1357609.4 405 + 187.0759 4870.5 1 + 194.0728 21877 6 + 198.0676 9714 2 + 199.0756 90439.3 27 + 199.112 16024.2 4 + 209.0963 16808.1 5 + 212.0839 8508.4 2 + 227.107 62624.3 18 +// diff --git a/UFZ/MSBNK-UFZ-WANA3130155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3130155BE0PH.txt new file mode 100644 index 00000000000..5a5d530f7b2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3130155BE0PH.txt @@ -0,0 +1,108 @@ +ACCESSION: MSBNK-UFZ-WANA3130155BE0PH +RECORD_TITLE: Pyriproxyfen; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pyriproxyfen +CH$NAME: 2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H19NO3 +CH$EXACT_MASS: 321.136493468 +CH$SMILES: CC(COC1=CC=C(OC2=CC=CC=C2)C=C1)OC1=CC=CC=N1 +CH$IUPAC: InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3 +CH$LINK: CAS 95737-68-1 +CH$LINK: CHEBI 39260 +CH$LINK: KEGG C18605 +CH$LINK: PUBCHEM CID:91753 +CH$LINK: INCHIKEY NHDHVHZZCFYRSB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82851 +CH$LINK: COMPTOX DTXSID1032640 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.552 min +MS$FOCUSED_ION: BASE_PEAK 322.1448 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.1438 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9679773 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9800000000-bcc0b18127bf344d73a1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 1 77.0386 -0.78 + 78.0338 C5H4N+ 1 78.0338 -0.51 + 91.0542 C7H7+ 1 91.0542 0.03 + 95.0492 C6H7O+ 1 95.0491 0.72 + 96.0444 C5H6NO+ 1 96.0444 0.01 + 105.0698 C8H9+ 1 105.0699 -0.28 + 106.0779 C8H10+ 1 106.0777 2.16 + 107.0491 C7H7O+ 1 107.0491 -0.13 + 115.0541 C9H7+ 1 115.0542 -1.01 + 116.0624 C9H8+ 1 116.0621 2.61 + 119.0491 C8H7O+ 1 119.0491 0.06 + 121.0648 C8H9O+ 1 121.0648 0.18 + 123.0679 C7H9NO+ 1 123.0679 0.13 + 129.0699 C10H9+ 1 129.0699 0.02 + 133.0648 C9H9O+ 1 133.0648 -0.02 + 134.0726 C9H10O+ 1 134.0726 0.09 + 136.0757 C8H10NO+ 1 136.0757 0.33 + 141.0699 C11H9+ 1 141.0699 -0.02 + 143.0854 C11H11+ 1 143.0855 -0.56 + 153.07 C12H9+ 1 153.0699 0.92 + 157.0648 C11H9O+ 1 157.0648 -0.05 + 166.0776 C13H10+ 1 166.0777 -0.43 + 169.0645 C12H9O+ 1 169.0648 -1.71 + 170.0726 C12H10O+ 1 170.0726 -0.35 + 171.0804 C12H11O+ 1 171.0804 -0.17 + 181.065 C13H9O+ 1 181.0648 1.16 + 185.0598 C12H9O2+ 1 185.0597 0.4 + 194.0726 C14H10O+ 1 194.0726 -0.12 + 198.0681 C13H10O2+ 1 198.0675 2.82 + 199.0755 C13H11O2+ 1 199.0754 0.52 + 227.1057 C15H15O2+ 1 227.1067 -4.12 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 77.0385 162463.2 44 + 78.0338 61036.3 16 + 91.0542 44377.2 12 + 95.0492 25897.9 7 + 96.0444 3684243.5 999 + 105.0698 130828.1 35 + 106.0779 10769.7 2 + 107.0491 18383.7 4 + 115.0541 36332.5 9 + 116.0624 9928.5 2 + 119.0491 591333.1 160 + 121.0648 5465 1 + 123.0679 16787.6 4 + 129.0699 633669.1 171 + 133.0648 98019 26 + 134.0726 506572.8 137 + 136.0757 42717.4 11 + 141.0699 204531.2 55 + 143.0854 15189 4 + 153.07 24685.3 6 + 157.0648 140976.4 38 + 166.0776 15661.5 4 + 169.0645 19173.9 5 + 170.0726 46581.8 12 + 171.0804 23601.4 6 + 181.065 14624.5 3 + 185.0598 1084040.2 293 + 194.0726 19368.8 5 + 198.0681 5940.6 1 + 199.0755 54258.4 14 + 227.1057 8062.7 2 +// diff --git a/UFZ/MSBNK-UFZ-WANA3130213166PH.txt b/UFZ/MSBNK-UFZ-WANA3130213166PH.txt new file mode 100644 index 00000000000..1f2a2f6b8a9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3130213166PH.txt @@ -0,0 +1,122 @@ +ACCESSION: MSBNK-UFZ-WANA3130213166PH +RECORD_TITLE: Pyriproxyfen; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pyriproxyfen +CH$NAME: 2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H19NO3 +CH$EXACT_MASS: 321.136493468 +CH$SMILES: CC(COC1=CC=C(OC2=CC=CC=C2)C=C1)OC1=CC=CC=N1 +CH$IUPAC: InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3 +CH$LINK: CAS 95737-68-1 +CH$LINK: CHEBI 39260 +CH$LINK: KEGG C18605 +CH$LINK: PUBCHEM CID:91753 +CH$LINK: INCHIKEY NHDHVHZZCFYRSB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82851 +CH$LINK: COMPTOX DTXSID1032640 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.619 min +MS$FOCUSED_ION: BASE_PEAK 322.1449 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.1438 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20700428 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9700000000-f6d060aafa442f5198ef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0177 C3H3O+ 1 55.0178 -1.73 + 65.0386 C5H5+ 1 65.0386 -0.21 + 77.0386 C6H5+ 1 77.0386 0.18 + 78.0339 C5H4N+ 1 78.0338 0.34 + 79.0542 C6H7+ 1 79.0542 -0.36 + 91.0544 C7H7+ 1 91.0542 1.36 + 94.0416 C6H6O+ 1 94.0413 2.84 + 95.0493 C6H7O+ 1 95.0491 1.84 + 96.0445 C5H6NO+ 1 96.0444 0.96 + 103.0541 C8H7+ 1 103.0542 -1.41 + 105.07 C8H9+ 1 105.0699 0.79 + 106.0777 C8H10+ 1 106.0777 0.21 + 107.0492 C7H7O+ 1 107.0491 0.92 + 115.0543 C9H7+ 1 115.0542 0.86 + 116.0622 C9H8+ 1 116.0621 1.51 + 117.07 C9H9+ 1 117.0699 1.24 + 119.0493 C8H7O+ 1 119.0491 1.09 + 128.0622 C10H8+ 1 128.0621 1.46 + 129.07 C10H9+ 1 129.0699 1.1 + 131.0496 C9H7O+ 1 131.0491 3.48 + 133.0649 C9H9O+ 1 133.0648 1.03 + 134.0728 C9H10O+ 1 134.0726 1.03 + 136.0758 C8H10NO+ 1 136.0757 1.14 + 141.07 C11H9+ 1 141.0699 1.09 + 145.0649 C10H9O+ 1 145.0648 0.78 + 153.0699 C12H9+ 1 153.0699 0.24 + 157.065 C11H9O+ 1 157.0648 1.23 + 165.0701 C13H9+ 1 165.0699 1.49 + 166.0783 C13H10+ 1 166.0777 3.5 + 168.0573 C12H8O+ 1 168.057 2.16 + 169.0648 C12H9O+ 1 169.0648 -0.01 + 170.0727 C12H10O+ 1 170.0726 0.53 + 171.0807 C12H11O+ 1 171.0804 1.6 + 181.0648 C13H9O+ 1 181.0648 0 + 185.06 C12H9O2+ 1 185.0597 1.39 + 194.0728 C14H10O+ 1 194.0726 1.16 + 197.06 C13H9O2+ 1 197.0597 1.59 + 199.0756 C13H11O2+ 1 199.0754 1.28 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 55.0177 2813.2 1 + 65.0386 2971.7 1 + 77.0386 205602 92 + 78.0339 89151.6 39 + 79.0542 9403.6 4 + 91.0544 67298.2 30 + 94.0416 5626.5 2 + 95.0493 43534 19 + 96.0445 2230158.2 999 + 103.0541 5393.9 2 + 105.07 82124.5 36 + 106.0777 9069.1 4 + 107.0492 12880.5 5 + 115.0543 63522.5 28 + 116.0622 8799.9 3 + 117.07 6172 2 + 119.0493 444447.1 199 + 128.0622 60774.9 27 + 129.07 521324.4 233 + 131.0496 4473.2 2 + 133.0649 62810.7 28 + 134.0728 147221.4 65 + 136.0758 16613 7 + 141.07 195225.8 87 + 145.0649 3261.3 1 + 153.0699 17615.5 7 + 157.065 96564.8 43 + 165.0701 7868.6 3 + 166.0783 7561.7 3 + 168.0573 5268.8 2 + 169.0648 14300.1 6 + 170.0727 19971 8 + 171.0807 10145.3 4 + 181.0648 13243.4 5 + 185.06 317300 142 + 194.0728 10536.8 4 + 197.06 7017.4 3 + 199.0756 9446.2 4 +// diff --git a/UFZ/MSBNK-UFZ-WANA3130237762PH.txt b/UFZ/MSBNK-UFZ-WANA3130237762PH.txt new file mode 100644 index 00000000000..1b76b422b7c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3130237762PH.txt @@ -0,0 +1,132 @@ +ACCESSION: MSBNK-UFZ-WANA3130237762PH +RECORD_TITLE: Pyriproxyfen; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pyriproxyfen +CH$NAME: 2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H19NO3 +CH$EXACT_MASS: 321.136493468 +CH$SMILES: CC(COC1=CC=C(OC2=CC=CC=C2)C=C1)OC1=CC=CC=N1 +CH$IUPAC: InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3 +CH$LINK: CAS 95737-68-1 +CH$LINK: CHEBI 39260 +CH$LINK: KEGG C18605 +CH$LINK: PUBCHEM CID:91753 +CH$LINK: INCHIKEY NHDHVHZZCFYRSB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82851 +CH$LINK: COMPTOX DTXSID1032640 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.619 min +MS$FOCUSED_ION: BASE_PEAK 322.1449 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.1438 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20700428 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9600000000-a09411707a67cdde84db +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0178 C3H3O+ 1 55.0178 -0.55 + 65.0385 C5H5+ 1 65.0386 -0.68 + 77.0386 C6H5+ 1 77.0386 0.68 + 78.0339 C5H4N+ 1 78.0338 0.53 + 79.0542 C6H7+ 1 79.0542 -0.45 + 91.0544 C7H7+ 1 91.0542 1.61 + 92.062 C7H8+ 1 92.0621 -0.33 + 94.0415 C6H6O+ 1 94.0413 2.03 + 95.0494 C6H7O+ 1 95.0491 2.32 + 96.0445 C5H6NO+ 1 96.0444 1.2 + 103.0546 C8H7+ 1 103.0542 3.18 + 105.07 C8H9+ 1 105.0699 1.52 + 106.0778 C8H10+ 1 106.0777 0.64 + 107.0493 C7H7O+ 1 107.0491 1.42 + 110.0603 C6H8NO+ 1 110.06 2.24 + 115.0544 C9H7+ 1 115.0542 1.39 + 116.0622 C9H8+ 1 116.0621 1.18 + 117.0699 C9H9+ 1 117.0699 0.52 + 119.0493 C8H7O+ 1 119.0491 1.35 + 123.0673 C7H9NO+ 1 123.0679 -4.45 + 128.0622 C10H8+ 1 128.0621 1.34 + 129.07 C10H9+ 1 129.0699 1.33 + 131.0492 C9H7O+ 1 131.0491 0.45 + 133.065 C9H9O+ 1 133.0648 1.6 + 134.0728 C9H10O+ 1 134.0726 1.03 + 136.0755 C8H10NO+ 1 136.0757 -1.1 + 141.0701 C11H9+ 1 141.0699 1.52 + 145.0649 C10H9O+ 1 145.0648 0.99 + 152.0623 C12H8+ 1 152.0621 1.55 + 153.0701 C12H9+ 1 153.0699 1.14 + 157.0651 C11H9O+ 1 157.0648 1.71 + 165.07 C13H9+ 1 165.0699 0.65 + 166.0784 C13H10+ 1 166.0777 4.24 + 168.0575 C12H8O+ 1 168.057 3.34 + 169.0653 C12H9O+ 1 169.0648 2.88 + 170.0728 C12H10O+ 1 170.0726 1.25 + 171.0802 C12H11O+ 1 171.0804 -1.25 + 181.0655 C13H9O+ 1 181.0648 4.13 + 185.06 C12H9O2+ 1 185.0597 1.56 + 186.0681 C12H10O2+ 1 186.0675 3.19 + 194.0727 C14H10O+ 1 194.0726 0.3 + 197.0605 C13H9O2+ 1 197.0597 4.15 + 199.0757 C13H11O2+ 1 199.0754 1.82 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 55.0178 1910.1 1 + 65.0385 2138.3 1 + 77.0386 176795.2 143 + 78.0339 112142.6 90 + 79.0542 7381.7 5 + 91.0544 73819 59 + 92.062 2076.8 1 + 94.0415 6466.1 5 + 95.0494 33035.8 26 + 96.0445 1231108.1 999 + 103.0546 6010.5 4 + 105.07 45680.9 37 + 106.0778 3752.5 3 + 107.0493 8369.5 6 + 110.0603 3652.2 2 + 115.0544 93639.8 75 + 116.0622 5566.2 4 + 117.0699 4511 3 + 119.0493 261318.4 212 + 123.0673 5918.2 4 + 128.0622 73236.1 59 + 129.07 275613 223 + 131.0492 2114.2 1 + 133.065 43556 35 + 134.0728 39845.5 32 + 136.0755 3723 3 + 141.0701 122826.3 99 + 145.0649 4022.8 3 + 152.0623 4613.8 3 + 153.0701 9357.7 7 + 157.0651 36894.8 29 + 165.07 6198.5 5 + 166.0784 2417.3 1 + 168.0575 5058.8 4 + 169.0653 5769.5 4 + 170.0728 8267.8 6 + 171.0802 2655.2 2 + 181.0655 5276 4 + 185.06 66886.8 54 + 186.0681 3762.4 3 + 194.0727 5102.7 4 + 197.0605 3613.7 2 + 199.0757 2284 1 +// diff --git a/UFZ/MSBNK-UFZ-WANA313025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA313025AF82PH.txt new file mode 100644 index 00000000000..256268f4d6a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA313025AF82PH.txt @@ -0,0 +1,124 @@ +ACCESSION: MSBNK-UFZ-WANA313025AF82PH +RECORD_TITLE: Pyriproxyfen; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Pyriproxyfen +CH$NAME: 2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C20H19NO3 +CH$EXACT_MASS: 321.136493468 +CH$SMILES: CC(COC1=CC=C(OC2=CC=CC=C2)C=C1)OC1=CC=CC=N1 +CH$IUPAC: InChI=1S/C20H19NO3/c1-16(23-20-9-5-6-14-21-20)15-22-17-10-12-19(13-11-17)24-18-7-3-2-4-8-18/h2-14,16H,15H2,1H3 +CH$LINK: CAS 95737-68-1 +CH$LINK: CHEBI 39260 +CH$LINK: KEGG C18605 +CH$LINK: PUBCHEM CID:91753 +CH$LINK: INCHIKEY NHDHVHZZCFYRSB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 82851 +CH$LINK: COMPTOX DTXSID1032640 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-335 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 13.619 min +MS$FOCUSED_ION: BASE_PEAK 322.1449 +MS$FOCUSED_ION: PRECURSOR_M/Z 322.1438 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20700428 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-002b-9500000000-3bced2afbb5e0ea74917 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0385 C5H5+ 1 65.0386 -1.39 + 77.0387 C6H5+ 1 77.0386 1.07 + 78.0339 C5H4N+ 1 78.0338 0.83 + 79.0543 C6H7+ 1 79.0542 0.32 + 91.0544 C7H7+ 1 91.0542 1.69 + 92.0624 C7H8+ 1 92.0621 4.23 + 94.0414 C6H6O+ 1 94.0413 1.05 + 95.0494 C6H7O+ 1 95.0491 2.32 + 96.0445 C5H6NO+ 1 96.0444 1.52 + 103.0545 C8H7+ 1 103.0542 2.29 + 105.07 C8H9+ 1 105.0699 1.52 + 106.0781 C8H10+ 1 106.0777 3.73 + 107.0492 C7H7O+ 1 107.0491 0.5 + 110.0601 C6H8NO+ 1 110.06 0.43 + 115.0544 C9H7+ 1 115.0542 1.45 + 116.0623 C9H8+ 1 116.0621 1.84 + 117.07 C9H9+ 1 117.0699 1.3 + 119.0493 C8H7O+ 1 119.0491 1.54 + 123.0675 C7H9NO+ 1 123.0679 -2.9 + 128.0623 C10H8+ 1 128.0621 1.58 + 129.0701 C10H9+ 1 129.0699 1.57 + 131.049 C9H7O+ 1 131.0491 -0.94 + 133.065 C9H9O+ 1 133.0648 1.49 + 134.0729 C9H10O+ 1 134.0726 2.16 + 136.0762 C8H10NO+ 1 136.0757 3.84 + 141.0701 C11H9+ 1 141.0699 1.41 + 145.0648 C10H9O+ 1 145.0648 -0.16 + 152.0621 C12H8+ 1 152.0621 0.45 + 153.0702 C12H9+ 1 153.0699 1.83 + 157.0652 C11H9O+ 1 157.0648 2.39 + 165.0702 C13H9+ 1 165.0699 1.76 + 168.0573 C12H8O+ 1 168.057 1.98 + 169.065 C12H9O+ 1 169.0648 1.43 + 170.0731 C12H10O+ 1 170.0726 2.59 + 181.0651 C13H9O+ 1 181.0648 1.52 + 185.0601 C12H9O2+ 1 185.0597 2.3 + 186.0681 C12H10O2+ 1 186.0675 3.03 + 194.073 C14H10O+ 1 194.0726 1.87 + 197.0599 C13H9O2+ 1 197.0597 1.21 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 65.0385 2038.7 3 + 77.0387 113290.8 195 + 78.0339 96264.7 166 + 79.0543 5701.2 9 + 91.0544 70200.9 121 + 92.0624 942.2 1 + 94.0414 5031.3 8 + 95.0494 21109 36 + 96.0445 579325.8 999 + 103.0545 3253.1 5 + 105.07 19013.2 32 + 106.0781 1085.3 1 + 107.0492 3675.5 6 + 110.0601 2705.1 4 + 115.0544 88090.6 151 + 116.0623 2393 4 + 117.07 3204.4 5 + 119.0493 105565 182 + 123.0675 2464.2 4 + 128.0623 62884 108 + 129.0701 109994 189 + 131.049 1885.3 3 + 133.065 19126.9 32 + 134.0729 7331 12 + 136.0762 2100.8 3 + 141.0701 58833.5 101 + 145.0648 1988.1 3 + 152.0621 3560.9 6 + 153.0702 3033.7 5 + 157.0652 11873.2 20 + 165.0702 5125.5 8 + 168.0573 4531.6 7 + 169.065 2863.9 4 + 170.0731 1520.9 2 + 181.0651 2799.2 4 + 185.0601 8442.5 14 + 186.0681 1301.7 2 + 194.073 1477.4 2 + 197.0599 2051.1 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA315301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA315301AD6CPH.txt new file mode 100644 index 00000000000..9c770044cbe --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA315301AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA315301AD6CPH +RECORD_TITLE: Tepraloxydim; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tepraloxydim +CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)- +CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H24ClNO4 +CH$EXACT_MASS: 341.139385928 +CH$SMILES: [H]\C(Cl)=C(\[H])CON=C(CC)C1=C(O)CC(CC1=O)C1CCOCC1 +CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14? +CH$LINK: PUBCHEM CID:136055781 +CH$LINK: INCHIKEY IOYNQIMAUDJVEI-ZFNPBRLTSA-N +CH$LINK: CHEMSPIDER 38772537 +CH$LINK: COMPTOX DTXSID7034252 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.736 min +MS$FOCUSED_ION: BASE_PEAK 261.0066 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.1467 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1019065.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0039000000-7eabf5d82d29f2ebd052 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 250.1447 C14H20NO3+ 1 250.1438 3.69 + 252.1596 C14H22NO3+ 1 252.1594 0.65 + 342.1476 C17H25ClNO4+ 1 342.1467 2.84 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 250.1447 17125.9 301 + 252.1596 1935.9 34 + 342.1476 56695.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA315303B085PH.txt b/UFZ/MSBNK-UFZ-WANA315303B085PH.txt new file mode 100644 index 00000000000..752bfb95918 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA315303B085PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA315303B085PH +RECORD_TITLE: Tepraloxydim; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tepraloxydim +CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)- +CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H24ClNO4 +CH$EXACT_MASS: 341.139385928 +CH$SMILES: [H]\C(Cl)=C(\[H])CON=C(CC)C1=C(O)CC(CC1=O)C1CCOCC1 +CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14? +CH$LINK: PUBCHEM CID:136055781 +CH$LINK: INCHIKEY IOYNQIMAUDJVEI-ZFNPBRLTSA-N +CH$LINK: CHEMSPIDER 38772537 +CH$LINK: COMPTOX DTXSID7034252 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.736 min +MS$FOCUSED_ION: BASE_PEAK 261.0066 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.1467 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1019065.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0092000000-e7d77fbc9704fb7a3629 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 166.0868 C9H12NO2+ 1 166.0863 3.42 + 222.1488 C13H20NO2+ 1 222.1489 -0.21 + 250.1447 C14H20NO3+ 1 250.1438 3.82 + 251.152 C14H21NO3+ 1 251.1516 1.56 + 252.1604 C14H22NO3+ 1 252.1594 4.04 + 342.1474 C17H25ClNO4+ 1 342.1467 2.12 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 166.0868 5076.5 118 + 222.1488 1224.3 28 + 250.1447 42761.4 999 + 251.152 4568.8 106 + 252.1604 5997.1 140 + 342.1474 17592.3 410 +// diff --git a/UFZ/MSBNK-UFZ-WANA315305070APH.txt b/UFZ/MSBNK-UFZ-WANA315305070APH.txt new file mode 100644 index 00000000000..f5667d35406 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA315305070APH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA315305070APH +RECORD_TITLE: Tepraloxydim; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tepraloxydim +CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)- +CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H24ClNO4 +CH$EXACT_MASS: 341.139385928 +CH$SMILES: [H]\C(Cl)=C(\[H])CON=C(CC)C1=C(O)CC(CC1=O)C1CCOCC1 +CH$IUPAC: InChI=1S/C17H24ClNO4/c1-2-14(19-23-7-3-6-18)17-15(20)10-13(11-16(17)21)12-4-8-22-9-5-12/h3,6,12-13,20H,2,4-5,7-11H2,1H3/b6-3+,19-14? +CH$LINK: PUBCHEM CID:136055781 +CH$LINK: INCHIKEY IOYNQIMAUDJVEI-ZFNPBRLTSA-N +CH$LINK: CHEMSPIDER 38772537 +CH$LINK: COMPTOX DTXSID7034252 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-355 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.736 min +MS$FOCUSED_ION: BASE_PEAK 261.0066 +MS$FOCUSED_ION: PRECURSOR_M/Z 342.1467 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1019065.19 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0390000000-036b02e4eb59bc8cb7f4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 166.0871 C9H12NO2+ 1 166.0863 4.98 + 222.1493 C13H20NO2+ 1 222.1489 2.2 + 250.1448 C14H20NO3+ 1 250.1438 4.12 + 251.1524 C14H21NO3+ 1 251.1516 3.2 + 252.1603 C14H22NO3+ 1 252.1594 3.56 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 166.0871 10875.7 507 + 222.1493 4374.1 204 + 250.1448 21410 999 + 251.1524 2487.5 116 + 252.1603 3087.9 144 +// diff --git a/UFZ/MSBNK-UFZ-WANA320201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA320201AD6CPH.txt new file mode 100644 index 00000000000..4171cd6228f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA320201AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA320201AD6CPH +RECORD_TITLE: Azoxystrobin acid; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Azoxystrobin acid +CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H15N3O5 +CH$EXACT_MASS: 389.10117058 +CH$SMILES: CO\C=C(\C(O)=O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1 +CH$IUPAC: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12+ +CH$LINK: CHEBI 83496 +CH$LINK: PUBCHEM CID:66685656 +CH$LINK: INCHIKEY IKCXDZCEWZARFL-FOWTUZBSSA-N +CH$LINK: CHEMSPIDER 28184900 +CH$LINK: COMPTOX DTXSID10891507 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.587 min +MS$FOCUSED_ION: BASE_PEAK 390.1095 +MS$FOCUSED_ION: PRECURSOR_M/Z 390.1084 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13104022 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dl-0009000000-0687db095e2bd47fe586 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 372.0978 C21H14N3O4+ 1 372.0979 -0.09 + 390.1084 C21H16N3O5+ 1 390.1084 -0.14 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 372.0978 38048.3 999 + 390.1084 21662.2 568 +// diff --git a/UFZ/MSBNK-UFZ-WANA320203B085PH.txt b/UFZ/MSBNK-UFZ-WANA320203B085PH.txt new file mode 100644 index 00000000000..2c53f9b362f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA320203B085PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA320203B085PH +RECORD_TITLE: Azoxystrobin acid; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Azoxystrobin acid +CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H15N3O5 +CH$EXACT_MASS: 389.10117058 +CH$SMILES: CO\C=C(\C(O)=O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1 +CH$IUPAC: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12+ +CH$LINK: CHEBI 83496 +CH$LINK: PUBCHEM CID:66685656 +CH$LINK: INCHIKEY IKCXDZCEWZARFL-FOWTUZBSSA-N +CH$LINK: CHEMSPIDER 28184900 +CH$LINK: COMPTOX DTXSID10891507 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.587 min +MS$FOCUSED_ION: BASE_PEAK 390.1095 +MS$FOCUSED_ION: PRECURSOR_M/Z 390.1084 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13104022 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0009000000-ac90e76717e189e14d13 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 344.104 C20H14N3O3+ 1 344.103 2.98 + 372.0986 C21H14N3O4+ 1 372.0979 2.04 + 390.1084 C21H16N3O5+ 1 390.1084 -0.14 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 344.104 1852 9 + 372.0986 201937.3 999 + 390.1084 2399.8 11 +// diff --git a/UFZ/MSBNK-UFZ-WANA320205070APH.txt b/UFZ/MSBNK-UFZ-WANA320205070APH.txt new file mode 100644 index 00000000000..7baa2a5638a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA320205070APH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA320205070APH +RECORD_TITLE: Azoxystrobin acid; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Azoxystrobin acid +CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H15N3O5 +CH$EXACT_MASS: 389.10117058 +CH$SMILES: CO\C=C(\C(O)=O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1 +CH$IUPAC: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12+ +CH$LINK: CHEBI 83496 +CH$LINK: PUBCHEM CID:66685656 +CH$LINK: INCHIKEY IKCXDZCEWZARFL-FOWTUZBSSA-N +CH$LINK: CHEMSPIDER 28184900 +CH$LINK: COMPTOX DTXSID10891507 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.587 min +MS$FOCUSED_ION: BASE_PEAK 390.1095 +MS$FOCUSED_ION: PRECURSOR_M/Z 390.1084 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13104022 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0009000000-e662f16b0ba224144243 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 344.104 C20H14N3O3+ 1 344.103 3.07 + 346.1193 C20H16N3O3+ 1 346.1186 2.01 + 372.0989 C21H14N3O4+ 1 372.0979 2.78 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 344.104 65190.2 317 + 346.1193 4474.3 21 + 372.0989 204877.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA320211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA320211C9CFPH.txt new file mode 100644 index 00000000000..6947bbcab73 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA320211C9CFPH.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-UFZ-WANA320211C9CFPH +RECORD_TITLE: Azoxystrobin acid; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Azoxystrobin acid +CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H15N3O5 +CH$EXACT_MASS: 389.10117058 +CH$SMILES: CO\C=C(\C(O)=O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1 +CH$IUPAC: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12+ +CH$LINK: CHEBI 83496 +CH$LINK: PUBCHEM CID:66685656 +CH$LINK: INCHIKEY IKCXDZCEWZARFL-FOWTUZBSSA-N +CH$LINK: CHEMSPIDER 28184900 +CH$LINK: COMPTOX DTXSID10891507 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.598 min +MS$FOCUSED_ION: BASE_PEAK 272.0962 +MS$FOCUSED_ION: PRECURSOR_M/Z 390.1084 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9148769 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-0119000000-2e232c9b37f5caca7c23 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 134.0602 C8H8NO+ 1 134.06 1.02 + 143.0603 C9H7N2+ 1 143.0604 -0.2 + 145.0284 C9H5O2+ 1 145.0284 0.09 + 171.0553 C10H7N2O+ 1 171.0553 0.22 + 172.039 C10H6NO2+ 1 172.0393 -1.87 + 187.051 C10H7N2O2+ 1 187.0502 4.2 + 201.0662 C11H9N2O2+ 1 201.0659 1.48 + 210.0666 C12H8N3O+ 2 210.0662 2.14 + 216.0657 C12H10NO3+ 1 216.0655 0.86 + 344.1032 C20H14N3O3+ 1 344.103 0.63 + 372.0977 C21H14N3O4+ 1 372.0979 -0.44 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 134.0602 4913.6 71 + 143.0603 4209 61 + 145.0284 1224 17 + 171.0553 2908.6 42 + 172.039 3257.1 47 + 187.051 1228.8 17 + 201.0662 4980.5 72 + 210.0666 2832.2 41 + 216.0657 6862.5 100 + 344.1032 68492.5 999 + 372.0977 27920.6 407 +// diff --git a/UFZ/MSBNK-UFZ-WANA320213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA320213D9F1PH.txt new file mode 100644 index 00000000000..a0ea3085ee8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA320213D9F1PH.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-UFZ-WANA320213D9F1PH +RECORD_TITLE: Azoxystrobin acid; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Azoxystrobin acid +CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H15N3O5 +CH$EXACT_MASS: 389.10117058 +CH$SMILES: CO\C=C(\C(O)=O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1 +CH$IUPAC: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12+ +CH$LINK: CHEBI 83496 +CH$LINK: PUBCHEM CID:66685656 +CH$LINK: INCHIKEY IKCXDZCEWZARFL-FOWTUZBSSA-N +CH$LINK: CHEMSPIDER 28184900 +CH$LINK: COMPTOX DTXSID10891507 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.598 min +MS$FOCUSED_ION: BASE_PEAK 272.0962 +MS$FOCUSED_ION: PRECURSOR_M/Z 390.1084 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9148769 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0329000000-5734e7f3c157ac7388f8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0541 C7H7+ 1 91.0542 -1.64 + 107.0497 C7H7O+ 1 107.0491 4.93 + 133.0528 C8H7NO+ 1 133.0522 4.47 + 134.0607 C8H8NO+ 1 134.06 4.66 + 143.061 C9H7N2+ 1 143.0604 4.6 + 145.029 C9H5O2+ 1 145.0284 4.4 + 145.0528 C9H7NO+ 1 145.0522 3.94 + 156.045 C10H6NO+ 1 156.0444 3.69 + 171.0558 C10H7N2O+ 1 171.0553 3.25 + 172.04 C10H6NO2+ 1 172.0393 3.9 + 182.0721 C13H10O+ 2 182.0726 -2.69 + 183.0561 C11H7N2O+ 1 183.0553 4.62 + 187.0511 C10H7N2O2+ 1 187.0502 4.86 + 199.051 C11H7N2O2+ 1 199.0502 4.15 + 201.0429 C11H7NO3+ 1 201.042 4.46 + 201.0668 C11H9N2O2+ 1 201.0659 4.81 + 210.0433 C12H6N2O2+ 1 210.0424 4.49 + 211.0509 C12H7N2O2+ 1 211.0502 3.11 + 216.0664 C12H10NO3+ 1 216.0655 4.04 + 272.0832 C19H12O2+ 1 272.0832 0.22 + 273.0671 C17H9N2O2+ 1 273.0659 4.43 + 273.0909 C19H13O2+ 2 273.091 -0.28 + 275.0802 C17H11N2O2+ 1 275.0815 -4.68 + 287.0828 C18H11N2O2+ 1 287.0815 4.6 + 300.0781 C20H12O3+ 2 300.0781 0.13 + 301.0859 C20H13O3+ 2 301.0859 -0.22 + 314.093 C19H12N3O2+ 2 314.0924 1.82 + 328.0728 C21H12O4+ 2 328.073 -0.7 + 329.0807 C21H13O4+ 2 329.0808 -0.46 + 344.1041 C20H14N3O3+ 1 344.103 3.29 + 372.0991 C21H14N3O4+ 1 372.0979 3.17 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 91.0541 1039.2 4 + 107.0497 1598.4 7 + 133.0528 1350.1 6 + 134.0607 23945.4 114 + 143.061 12957.9 62 + 145.029 7410.6 35 + 145.0528 1369.5 6 + 156.045 5178 24 + 171.0558 7216 34 + 172.04 12087 57 + 182.0721 4388.7 21 + 183.0561 29902.7 143 + 187.0511 5845.1 27 + 199.051 3537.7 16 + 201.0429 14976.2 71 + 201.0668 10428.9 49 + 210.0433 14639.1 70 + 211.0509 2735.6 13 + 216.0664 26600.4 127 + 272.0832 6686.9 32 + 273.0671 4501.4 21 + 273.0909 7632.1 36 + 275.0802 1611.3 7 + 287.0828 5497.7 26 + 300.0781 5363.4 25 + 301.0859 28035.4 134 + 314.093 1874.6 8 + 328.0728 13766 65 + 329.0807 208636.3 999 + 344.1041 81385.6 389 + 372.0991 7310.3 35 +// diff --git a/UFZ/MSBNK-UFZ-WANA3202155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3202155BE0PH.txt new file mode 100644 index 00000000000..263a923569e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3202155BE0PH.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-UFZ-WANA3202155BE0PH +RECORD_TITLE: Azoxystrobin acid; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Azoxystrobin acid +CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H15N3O5 +CH$EXACT_MASS: 389.10117058 +CH$SMILES: CO\C=C(\C(O)=O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1 +CH$IUPAC: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12+ +CH$LINK: CHEBI 83496 +CH$LINK: PUBCHEM CID:66685656 +CH$LINK: INCHIKEY IKCXDZCEWZARFL-FOWTUZBSSA-N +CH$LINK: CHEMSPIDER 28184900 +CH$LINK: COMPTOX DTXSID10891507 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.598 min +MS$FOCUSED_ION: BASE_PEAK 272.0962 +MS$FOCUSED_ION: PRECURSOR_M/Z 390.1084 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9148769 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0059-0948000000-4d2fea28a23fa18c0827 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 -0.64 + 107.0495 C7H7O+ 1 107.0491 3.78 + 133.0528 C8H7NO+ 1 133.0522 4.47 + 134.0606 C8H8NO+ 1 134.06 4.44 + 143.0611 C9H7N2+ 1 143.0604 4.92 + 145.0291 C9H5O2+ 1 145.0284 4.72 + 145.0528 C9H7NO+ 1 145.0522 3.84 + 156.0451 C10H6NO+ 1 156.0444 4.57 + 172.0401 C10H6NO2+ 1 172.0393 4.43 + 182.072 C13H10O+ 2 182.0726 -3.36 + 183.0562 C11H7N2O+ 1 183.0553 4.78 + 187.0511 C10H7N2O2+ 1 187.0502 4.94 + 199.0511 C11H7N2O2+ 1 199.0502 4.69 + 201.043 C11H7NO3+ 1 201.042 4.92 + 201.0667 C11H9N2O2+ 1 201.0659 3.98 + 210.0433 C12H6N2O2+ 1 210.0424 4.35 + 210.0667 C12H8N3O+ 2 210.0662 2.65 + 211.0507 C12H7N2O2+ 1 211.0502 2.53 + 216.0664 C12H10NO3+ 1 216.0655 3.9 + 272.083 C19H12O2+ 2 272.0832 -0.57 + 273.0672 C17H9N2O2+ 1 273.0659 4.99 + 273.0909 C19H13O2+ 2 273.091 -0.5 + 275.0826 C17H11N2O2+ 1 275.0815 3.97 + 287.0827 C18H11N2O2+ 1 287.0815 4.07 + 300.0777 C20H12O3+ 2 300.0781 -1.29 + 301.0858 C20H13O3+ 2 301.0859 -0.42 + 314.0919 C19H12N3O2+ 1 314.0924 -1.48 + 328.0726 C21H12O4+ 2 328.073 -1.26 + 329.0807 C21H13O4+ 2 329.0808 -0.55 + 344.1046 C20H14N3O3+ 1 344.103 4.62 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 91.0542 1013.2 12 + 107.0495 1711.4 20 + 133.0528 6552.4 79 + 134.0606 19344.5 234 + 143.0611 9433.1 114 + 145.0291 2760.5 33 + 145.0528 6322.2 76 + 156.0451 16882.2 204 + 172.0401 25422.9 308 + 182.072 3192.9 38 + 183.0562 56535.9 685 + 187.0511 3406.9 41 + 199.0511 10805.5 131 + 201.043 18141.5 220 + 201.0667 3687.9 44 + 210.0433 17268.9 209 + 210.0667 2032.9 24 + 211.0507 4414.1 53 + 216.0664 8938.1 108 + 272.083 12348.1 149 + 273.0672 7361.1 89 + 273.0909 8860.6 107 + 275.0826 1587.8 19 + 287.0827 2722.3 33 + 300.0777 9921.9 120 + 301.0858 23859.7 289 + 314.0919 1135.9 13 + 328.0726 26080.5 316 + 329.0807 82356.9 999 + 344.1046 7652.2 92 +// diff --git a/UFZ/MSBNK-UFZ-WANA3202213166PH.txt b/UFZ/MSBNK-UFZ-WANA3202213166PH.txt new file mode 100644 index 00000000000..bc31165254f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3202213166PH.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-UFZ-WANA3202213166PH +RECORD_TITLE: Azoxystrobin acid; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Azoxystrobin acid +CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H15N3O5 +CH$EXACT_MASS: 389.10117058 +CH$SMILES: CO\C=C(\C(O)=O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1 +CH$IUPAC: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12+ +CH$LINK: CHEBI 83496 +CH$LINK: PUBCHEM CID:66685656 +CH$LINK: INCHIKEY IKCXDZCEWZARFL-FOWTUZBSSA-N +CH$LINK: CHEMSPIDER 28184900 +CH$LINK: COMPTOX DTXSID10891507 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.518 min +MS$FOCUSED_ION: BASE_PEAK 390.1093 +MS$FOCUSED_ION: PRECURSOR_M/Z 390.1084 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16338711 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0kji-0921000000-57100abd785d99fd3c89 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 120.0447 C7H6NO+ 1 120.0444 2.31 + 129.0446 C8H5N2+ 1 129.0447 -0.99 + 130.04 C7H4N3+ 1 130.04 0.1 + 133.052 C8H7NO+ 1 133.0522 -1.47 + 134.06 C8H8NO+ 1 134.06 0.02 + 141.0449 C9H5N2+ 1 141.0447 1.35 + 143.0605 C9H7N2+ 1 143.0604 0.78 + 145.0524 C9H7NO+ 1 145.0522 1.54 + 156.0443 C10H6NO+ 1 156.0444 -0.6 + 169.0397 C10H5N2O+ 1 169.0396 0.29 + 170.0478 C10H6N2O+ 1 170.0475 1.82 + 171.0558 C10H7N2O+ 1 171.0553 2.71 + 172.0393 C10H6NO2+ 1 172.0393 0.24 + 183.0553 C11H7N2O+ 1 183.0553 0.13 + 199.0502 C11H7N2O2+ 1 199.0502 -0.07 + 200.0342 C11H6NO3+ 1 200.0342 -0.03 + 201.0418 C11H7NO3+ 1 201.042 -1.01 + 210.042 C12H6N2O2+ 1 210.0424 -2.02 + 272.0812 C17H10N3O+ 1 272.0818 -2.18 + 273.0663 C17H9N2O2+ 1 273.0659 1.6 + 273.0892 C17H11N3O+ 1 273.0897 -1.67 + 300.0763 C18H10N3O2+ 1 300.0768 -1.64 + 328.0716 C19H10N3O3+ 2 328.0717 -0.36 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 120.0447 3401.9 72 + 129.0446 13364.5 286 + 130.04 9492.5 203 + 133.052 12839.4 274 + 134.06 14205 303 + 141.0449 5508.3 117 + 143.0605 7852.9 168 + 145.0524 8189.8 175 + 156.0443 35098.3 751 + 169.0397 3671.3 78 + 170.0478 4742.9 101 + 171.0558 5838.6 124 + 172.0393 46681.1 999 + 183.0553 38568.3 825 + 199.0502 15720.6 336 + 200.0342 25488.2 545 + 201.0418 7972.3 170 + 210.042 10138.3 216 + 272.0812 9671.6 206 + 273.0663 7539.7 161 + 273.0892 3592 76 + 300.0763 11330.6 242 + 328.0716 20537.5 439 +// diff --git a/UFZ/MSBNK-UFZ-WANA3202237762PH.txt b/UFZ/MSBNK-UFZ-WANA3202237762PH.txt new file mode 100644 index 00000000000..19b6d84e22c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3202237762PH.txt @@ -0,0 +1,122 @@ +ACCESSION: MSBNK-UFZ-WANA3202237762PH +RECORD_TITLE: Azoxystrobin acid; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Azoxystrobin acid +CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H15N3O5 +CH$EXACT_MASS: 389.10117058 +CH$SMILES: CO\C=C(\C(O)=O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1 +CH$IUPAC: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12+ +CH$LINK: CHEBI 83496 +CH$LINK: PUBCHEM CID:66685656 +CH$LINK: INCHIKEY IKCXDZCEWZARFL-FOWTUZBSSA-N +CH$LINK: CHEMSPIDER 28184900 +CH$LINK: COMPTOX DTXSID10891507 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.518 min +MS$FOCUSED_ION: BASE_PEAK 390.1093 +MS$FOCUSED_ION: PRECURSOR_M/Z 390.1084 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16338711 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05fr-0910000000-3ff8dbdc171a697a9382 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0383 C7H5+ 1 89.0386 -2.71 + 103.0418 C7H5N+ 1 103.0417 1.28 + 104.0494 C7H6N+ 1 104.0495 -1.08 + 114.0337 C8H4N+ 1 114.0338 -1.19 + 116.0495 C8H6N+ 1 116.0495 0.55 + 117.0336 C8H5O+ 1 117.0335 0.85 + 120.0442 C7H6NO+ 1 120.0444 -1.25 + 127.0417 C9H5N+ 1 127.0417 0.41 + 128.0493 C9H6N+ 1 128.0495 -1.49 + 129.0449 C8H5N2+ 1 129.0447 1.02 + 130.0291 C8H4NO+ 1 130.0287 2.82 + 130.0399 C7H4N3+ 1 130.04 -0.84 + 132.0446 C8H6NO+ 1 132.0444 1.4 + 133.0522 C8H7NO+ 1 133.0522 -0.21 + 134.06 C8H8NO+ 1 134.06 -0.09 + 141.0448 C9H5N2+ 1 141.0447 0.59 + 143.0606 C9H7N2+ 1 143.0604 1.53 + 144.0443 C9H6NO+ 1 144.0444 -0.78 + 145.0523 C9H7NO+ 1 145.0522 0.28 + 146.0232 C8H4NO2+ 1 146.0237 -2.91 + 155.0607 C10H7N2+ 1 155.0604 1.83 + 156.0443 C10H6NO+ 1 156.0444 -0.3 + 169.0135 C7H5O5+ 1 169.0131 2.19 + 169.0395 C10H5N2O+ 1 169.0396 -0.97 + 170.0475 C10H6N2O+ 1 170.0475 0.38 + 171.055 C10H7N2O+ 1 171.0553 -1.93 + 172.0393 C10H6NO2+ 1 172.0393 0.24 + 182.0481 C11H6N2O+ 1 182.0475 3.31 + 183.0554 C11H7N2O+ 1 183.0553 0.55 + 199.05 C11H7N2O2+ 1 199.0502 -0.83 + 200.0342 C11H6NO3+ 1 200.0342 -0.11 + 201.0426 C11H7NO3+ 1 201.042 2.63 + 210.0424 C12H6N2O2+ 1 210.0424 0.3 + 245.0713 C16H9N2O+ 1 245.0709 1.4 + 272.0813 C17H10N3O+ 1 272.0818 -1.85 + 273.0661 C17H9N2O2+ 1 273.0659 0.81 + 273.0885 C17H11N3O+ 1 273.0897 -4.12 + 300.0768 C18H10N3O2+ 2 300.0768 0.3 + 328.0713 C19H10N3O3+ 1 328.0717 -1.1 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 89.0383 7185.7 39 + 103.0418 4745.1 26 + 104.0494 8713.7 48 + 114.0337 9946.3 55 + 116.0495 9613.3 53 + 117.0336 4353.6 24 + 120.0442 12740.3 70 + 127.0417 8368 46 + 128.0493 5342.4 29 + 129.0449 30480.1 168 + 130.0291 6110.3 33 + 130.0399 29321.7 162 + 132.0446 6403.3 35 + 133.0522 21857.4 121 + 134.06 19313.9 107 + 141.0448 8799.1 48 + 143.0606 10569.5 58 + 144.0443 15699.6 87 + 145.0523 12583.7 69 + 146.0232 8704.4 48 + 155.0607 8330.2 46 + 156.0443 110480.7 612 + 169.0135 4176.5 23 + 169.0395 7950.6 44 + 170.0475 9701.7 53 + 171.055 14538.9 80 + 172.0393 180187.6 999 + 182.0481 8343.5 46 + 183.0554 43075.9 238 + 199.05 27627.7 153 + 200.0342 53438.6 296 + 201.0426 6709.3 37 + 210.0424 10100 55 + 245.0713 5498.2 30 + 272.0813 19802.5 109 + 273.0661 7030.8 38 + 273.0885 4524.7 25 + 300.0768 19219.7 106 + 328.0713 24449.2 135 +// diff --git a/UFZ/MSBNK-UFZ-WANA320225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA320225AF82PH.txt new file mode 100644 index 00000000000..ca41b53f2ee --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA320225AF82PH.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-UFZ-WANA320225AF82PH +RECORD_TITLE: Azoxystrobin acid; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Azoxystrobin acid +CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H15N3O5 +CH$EXACT_MASS: 389.10117058 +CH$SMILES: CO\C=C(\C(O)=O)c1ccccc1Oc1cc(Oc2ccccc2C#N)ncn1 +CH$IUPAC: InChI=1S/C21H15N3O5/c1-27-12-16(21(25)26)15-7-3-5-9-18(15)29-20-10-19(23-13-24-20)28-17-8-4-2-6-14(17)11-22/h2-10,12-13H,1H3,(H,25,26)/b16-12+ +CH$LINK: CHEBI 83496 +CH$LINK: PUBCHEM CID:66685656 +CH$LINK: INCHIKEY IKCXDZCEWZARFL-FOWTUZBSSA-N +CH$LINK: CHEMSPIDER 28184900 +CH$LINK: COMPTOX DTXSID10891507 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-405 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.518 min +MS$FOCUSED_ION: BASE_PEAK 390.1093 +MS$FOCUSED_ION: PRECURSOR_M/Z 390.1084 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16338711 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-eb38faf78794cad45b75 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0386 C7H5+ 1 89.0386 -0.05 + 103.0415 C7H5N+ 1 103.0417 -1.31 + 104.0494 C7H6N+ 1 104.0495 -1.15 + 114.0339 C8H4N+ 1 114.0338 0.28 + 116.0494 C8H6N+ 1 116.0495 -0.63 + 117.0334 C8H5O+ 1 117.0335 -0.38 + 120.0442 C7H6NO+ 1 120.0444 -1.44 + 127.0419 C9H5N+ 1 127.0417 1.73 + 128.0496 C9H6N+ 1 128.0495 1.01 + 129.0447 C8H5N2+ 1 129.0447 -0.04 + 130.0289 C8H4NO+ 1 130.0287 0.94 + 130.04 C7H4N3+ 1 130.04 0.33 + 132.0448 C8H6NO+ 1 132.0444 3.13 + 133.0525 C8H7NO+ 1 133.0522 1.85 + 134.0602 C8H8NO+ 1 134.06 1.16 + 141.0446 C9H5N2+ 1 141.0447 -0.6 + 143.0604 C9H7N2+ 1 143.0604 0.46 + 144.0444 C9H6NO+ 1 144.0444 0.17 + 145.0523 C9H7NO+ 1 145.0522 0.91 + 146.0235 C8H4NO2+ 1 146.0237 -1.34 + 155.0604 C10H7N2+ 1 155.0604 -0.14 + 156.0445 C10H6NO+ 1 156.0444 0.67 + 170.0475 C10H6N2O+ 1 170.0475 0.2 + 171.0555 C10H7N2O+ 1 171.0553 1.01 + 172.0394 C10H6NO2+ 1 172.0393 0.69 + 182.0471 C11H6N2O+ 1 182.0475 -1.97 + 183.0553 C11H7N2O+ 1 183.0553 -0.12 + 199.0502 C11H7N2O2+ 1 199.0502 0.09 + 200.0345 C11H6NO3+ 1 200.0342 1.34 + 245.0706 C16H9N2O+ 1 245.0709 -1.59 + 272.0815 C17H10N3O+ 1 272.0818 -1.17 + 300.0767 C18H10N3O2+ 2 300.0768 -0.31 + 328.0708 C19H10N3O3+ 1 328.0717 -2.68 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 89.0386 15123.8 75 + 103.0415 5583.7 27 + 104.0494 12869.7 63 + 114.0339 10513.6 52 + 116.0494 20047.9 99 + 117.0334 8415.5 41 + 120.0442 10854.3 53 + 127.0419 5675.3 28 + 128.0496 11132.1 55 + 129.0447 27755.4 137 + 130.0289 4697.4 23 + 130.04 30952.2 153 + 132.0448 5041.6 25 + 133.0525 12438 61 + 134.0602 14124.3 70 + 141.0446 9043.5 44 + 143.0604 5598.3 27 + 144.0444 25242 125 + 145.0523 11029.2 54 + 146.0235 5727.6 28 + 155.0604 8722.5 43 + 156.0445 100373.2 498 + 170.0475 9770.7 48 + 171.0555 21802.5 108 + 172.0394 201064 999 + 182.0471 7606.7 37 + 183.0553 15683 77 + 199.0502 9252.4 45 + 200.0345 28734.8 142 + 245.0706 6663.7 33 + 272.0815 8893.3 44 + 300.0767 9147.7 45 + 328.0708 8000.8 39 +// diff --git a/UFZ/MSBNK-UFZ-WANA346901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA346901AD6CPH.txt new file mode 100644 index 00000000000..395410d7af6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA346901AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA346901AD6CPH +RECORD_TITLE: Quinmerac BH518-2; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinmerac BH518-2 +CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H6ClNO4 +CH$EXACT_MASS: 250.998535352 +CH$SMILES: OC(=O)C1=CN=C2C(C=CC(Cl)=C2C(O)=O)=C1 +CH$IUPAC: InChI=1S/C11H6ClNO4/c12-7-2-1-5-3-6(10(14)15)4-13-9(5)8(7)11(16)17/h1-4H,(H,14,15)(H,16,17) +CH$LINK: CAS 90717-07-0 +CH$LINK: PUBCHEM CID:13309794 +CH$LINK: INCHIKEY ZYIDIAPHYHJMCU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14718821 +CH$LINK: COMPTOX DTXSID00536258 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.278 min +MS$FOCUSED_ION: BASE_PEAK 252.0068 +MS$FOCUSED_ION: PRECURSOR_M/Z 252.0058 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2806924.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-a9a3d77e2399f7746676 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 233.996 C11H5ClNO3+ 1 233.9952 3.18 + 252.0066 C11H7ClNO4+ 1 252.0058 3.13 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 233.996 87491 192 + 252.0066 454628 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA346903B085PH.txt b/UFZ/MSBNK-UFZ-WANA346903B085PH.txt new file mode 100644 index 00000000000..3d9107c881f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA346903B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA346903B085PH +RECORD_TITLE: Quinmerac BH518-2; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinmerac BH518-2 +CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H6ClNO4 +CH$EXACT_MASS: 250.998535352 +CH$SMILES: OC(=O)C1=CN=C2C(C=CC(Cl)=C2C(O)=O)=C1 +CH$IUPAC: InChI=1S/C11H6ClNO4/c12-7-2-1-5-3-6(10(14)15)4-13-9(5)8(7)11(16)17/h1-4H,(H,14,15)(H,16,17) +CH$LINK: CAS 90717-07-0 +CH$LINK: PUBCHEM CID:13309794 +CH$LINK: INCHIKEY ZYIDIAPHYHJMCU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14718821 +CH$LINK: COMPTOX DTXSID00536258 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.278 min +MS$FOCUSED_ION: BASE_PEAK 252.0068 +MS$FOCUSED_ION: PRECURSOR_M/Z 252.0058 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2806924.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f89-0090000000-b87479e9c413882023dd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 233.9961 C11H5ClNO3+ 1 233.9952 3.51 + 252.0067 C11H7ClNO4+ 1 252.0058 3.37 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 233.9961 385010.7 999 + 252.0067 321879.5 835 +// diff --git a/UFZ/MSBNK-UFZ-WANA346905070APH.txt b/UFZ/MSBNK-UFZ-WANA346905070APH.txt new file mode 100644 index 00000000000..d9a8381bbc5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA346905070APH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA346905070APH +RECORD_TITLE: Quinmerac BH518-2; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinmerac BH518-2 +CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H6ClNO4 +CH$EXACT_MASS: 250.998535352 +CH$SMILES: OC(=O)C1=CN=C2C(C=CC(Cl)=C2C(O)=O)=C1 +CH$IUPAC: InChI=1S/C11H6ClNO4/c12-7-2-1-5-3-6(10(14)15)4-13-9(5)8(7)11(16)17/h1-4H,(H,14,15)(H,16,17) +CH$LINK: CAS 90717-07-0 +CH$LINK: PUBCHEM CID:13309794 +CH$LINK: INCHIKEY ZYIDIAPHYHJMCU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14718821 +CH$LINK: COMPTOX DTXSID00536258 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.278 min +MS$FOCUSED_ION: BASE_PEAK 252.0068 +MS$FOCUSED_ION: PRECURSOR_M/Z 252.0058 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2806924.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0090000000-829a068794d34ddcc5a1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 233.9962 C11H5ClNO3+ 1 233.9952 4.16 + 252.0068 C11H7ClNO4+ 1 252.0058 4.04 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 233.9962 723264.2 999 + 252.0068 123274.7 170 +// diff --git a/UFZ/MSBNK-UFZ-WANA346911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA346911C9CFPH.txt new file mode 100644 index 00000000000..b76c692ab44 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA346911C9CFPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA346911C9CFPH +RECORD_TITLE: Quinmerac BH518-2; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinmerac BH518-2 +CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H6ClNO4 +CH$EXACT_MASS: 250.998535352 +CH$SMILES: OC(=O)C1=CN=C2C(C=CC(Cl)=C2C(O)=O)=C1 +CH$IUPAC: InChI=1S/C11H6ClNO4/c12-7-2-1-5-3-6(10(14)15)4-13-9(5)8(7)11(16)17/h1-4H,(H,14,15)(H,16,17) +CH$LINK: CAS 90717-07-0 +CH$LINK: PUBCHEM CID:13309794 +CH$LINK: INCHIKEY ZYIDIAPHYHJMCU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14718821 +CH$LINK: COMPTOX DTXSID00536258 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.336 min +MS$FOCUSED_ION: BASE_PEAK 252.0068 +MS$FOCUSED_ION: PRECURSOR_M/Z 252.0058 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3111558.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0090000000-eaad1264818356badbec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 233.9961 C11H5ClNO3+ 1 233.9952 3.82 + 252.0067 C11H7ClNO4+ 1 252.0058 3.72 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 233.9961 893423.9 999 + 252.0067 74868 83 +// diff --git a/UFZ/MSBNK-UFZ-WANA346913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA346913D9F1PH.txt new file mode 100644 index 00000000000..5071f5bffed --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA346913D9F1PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA346913D9F1PH +RECORD_TITLE: Quinmerac BH518-2; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinmerac BH518-2 +CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H6ClNO4 +CH$EXACT_MASS: 250.998535352 +CH$SMILES: OC(=O)C1=CN=C2C(C=CC(Cl)=C2C(O)=O)=C1 +CH$IUPAC: InChI=1S/C11H6ClNO4/c12-7-2-1-5-3-6(10(14)15)4-13-9(5)8(7)11(16)17/h1-4H,(H,14,15)(H,16,17) +CH$LINK: CAS 90717-07-0 +CH$LINK: PUBCHEM CID:13309794 +CH$LINK: INCHIKEY ZYIDIAPHYHJMCU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14718821 +CH$LINK: COMPTOX DTXSID00536258 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.336 min +MS$FOCUSED_ION: BASE_PEAK 252.0068 +MS$FOCUSED_ION: PRECURSOR_M/Z 252.0058 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3111558.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0090000000-77e0571e400c5d09e316 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 162.011 C9H5ClN+ 1 162.0105 3.22 + 224.0119 C10H7ClNO3+ 1 224.0109 4.33 + 233.9962 C11H5ClNO3+ 1 233.9952 4.15 + 252.0068 C11H7ClNO4+ 1 252.0058 4.02 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 162.011 3068.9 3 + 224.0119 13384.1 14 + 233.9962 940891.3 999 + 252.0068 71732.7 76 +// diff --git a/UFZ/MSBNK-UFZ-WANA3469155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3469155BE0PH.txt new file mode 100644 index 00000000000..fa21acf7a4f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3469155BE0PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA3469155BE0PH +RECORD_TITLE: Quinmerac BH518-2; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinmerac BH518-2 +CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H6ClNO4 +CH$EXACT_MASS: 250.998535352 +CH$SMILES: OC(=O)C1=CN=C2C(C=CC(Cl)=C2C(O)=O)=C1 +CH$IUPAC: InChI=1S/C11H6ClNO4/c12-7-2-1-5-3-6(10(14)15)4-13-9(5)8(7)11(16)17/h1-4H,(H,14,15)(H,16,17) +CH$LINK: CAS 90717-07-0 +CH$LINK: PUBCHEM CID:13309794 +CH$LINK: INCHIKEY ZYIDIAPHYHJMCU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14718821 +CH$LINK: COMPTOX DTXSID00536258 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.336 min +MS$FOCUSED_ION: BASE_PEAK 252.0068 +MS$FOCUSED_ION: PRECURSOR_M/Z 252.0058 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3111558.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0090000000-1aedfd0b6afab7117fc2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 162.0112 C9H5ClN+ 1 162.0105 4.06 + 224.0118 C10H7ClNO3+ 1 224.0109 3.92 + 233.9961 C11H5ClNO3+ 1 233.9952 3.82 + 252.0068 C11H7ClNO4+ 1 252.0058 3.78 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 162.0112 34582.5 43 + 224.0118 72563 91 + 233.9961 793031.4 999 + 252.0068 61576.7 77 +// diff --git a/UFZ/MSBNK-UFZ-WANA3469213166PH.txt b/UFZ/MSBNK-UFZ-WANA3469213166PH.txt new file mode 100644 index 00000000000..e135f444522 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3469213166PH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA3469213166PH +RECORD_TITLE: Quinmerac BH518-2; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinmerac BH518-2 +CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H6ClNO4 +CH$EXACT_MASS: 250.998535352 +CH$SMILES: OC(=O)C1=CN=C2C(C=CC(Cl)=C2C(O)=O)=C1 +CH$IUPAC: InChI=1S/C11H6ClNO4/c12-7-2-1-5-3-6(10(14)15)4-13-9(5)8(7)11(16)17/h1-4H,(H,14,15)(H,16,17) +CH$LINK: CAS 90717-07-0 +CH$LINK: PUBCHEM CID:13309794 +CH$LINK: INCHIKEY ZYIDIAPHYHJMCU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14718821 +CH$LINK: COMPTOX DTXSID00536258 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.320 min +MS$FOCUSED_ION: BASE_PEAK 252.0067 +MS$FOCUSED_ION: PRECURSOR_M/Z 252.0058 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3303917.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0390000000-c88a6da62ff19989ebeb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 123.0001 C7H4Cl+ 1 122.9996 4.24 + 127.0422 C9H5N+ 1 127.0417 4.38 + 150.0112 C8H5ClN+ 1 150.0105 4.5 + 154.0406 C11H6O+ 1 154.0413 -4.67 + 162.0112 C9H5ClN+ 1 162.0105 4.29 + 162.9953 C9H4ClO+ 1 162.9945 4.49 + 163.9904 C8H3ClNO+ 1 163.9898 4.02 + 168.0218 C8H7ClNO+ 1 168.0211 4.13 + 178.0062 C9H5ClNO+ 1 178.0054 4.16 + 180.0219 C9H7ClNO+ 1 180.0211 4.38 + 187.9906 C10H3ClNO+ 1 187.9898 4.63 + 190.0061 C10H5ClNO+ 1 190.0054 3.78 + 206.0012 C10H5ClNO2+ 1 206.0003 4.15 + 224.0118 C10H7ClNO3+ 1 224.0109 4.04 + 233.9962 C11H5ClNO3+ 1 233.9952 3.93 + 252.0067 C11H7ClNO4+ 1 252.0058 3.69 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 123.0001 1887.1 2 + 127.0422 45071.9 69 + 150.0112 44433 68 + 154.0406 15315.8 23 + 162.0112 176297.9 273 + 162.9953 1384 2 + 163.9904 12363.5 19 + 168.0218 3076 4 + 178.0062 26020.1 40 + 180.0219 9025.1 13 + 187.9906 20607.7 31 + 190.0061 5532.2 8 + 206.0012 110831.2 171 + 224.0118 176230.9 273 + 233.9962 644339.7 999 + 252.0067 49093.6 76 +// diff --git a/UFZ/MSBNK-UFZ-WANA3469237762PH.txt b/UFZ/MSBNK-UFZ-WANA3469237762PH.txt new file mode 100644 index 00000000000..604ac77891b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3469237762PH.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-UFZ-WANA3469237762PH +RECORD_TITLE: Quinmerac BH518-2; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinmerac BH518-2 +CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H6ClNO4 +CH$EXACT_MASS: 250.998535352 +CH$SMILES: OC(=O)C1=CN=C2C(C=CC(Cl)=C2C(O)=O)=C1 +CH$IUPAC: InChI=1S/C11H6ClNO4/c12-7-2-1-5-3-6(10(14)15)4-13-9(5)8(7)11(16)17/h1-4H,(H,14,15)(H,16,17) +CH$LINK: CAS 90717-07-0 +CH$LINK: PUBCHEM CID:13309794 +CH$LINK: INCHIKEY ZYIDIAPHYHJMCU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14718821 +CH$LINK: COMPTOX DTXSID00536258 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.320 min +MS$FOCUSED_ION: BASE_PEAK 252.0067 +MS$FOCUSED_ION: PRECURSOR_M/Z 252.0058 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3303917.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01z9-0970000000-6b392a7e334f73b30904 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 123.0002 C7H4Cl+ 1 122.9996 4.62 + 127.0422 C9H5N+ 1 127.0417 4.68 + 150.0112 C8H5ClN+ 1 150.0105 4.71 + 154.0407 C11H6O+ 1 154.0413 -3.97 + 162.0112 C9H5ClN+ 1 162.0105 4.48 + 162.9952 C9H4ClO+ 1 162.9945 4.12 + 163.9905 C8H3ClNO+ 1 163.9898 4.49 + 164.0019 C9H5ClO+ 1 164.0023 -2.97 + 178.0063 C9H5ClNO+ 1 178.0054 4.76 + 180.0219 C9H7ClNO+ 1 180.0211 4.63 + 187.9906 C10H3ClNO+ 1 187.9898 4.38 + 188.0016 C11H5ClO+ 1 188.0023 -4.15 + 190.0064 C10H5ClNO+ 1 190.0054 4.91 + 206.0012 C10H5ClNO2+ 1 206.0003 4.45 + 224.0119 C10H7ClNO3+ 1 224.0109 4.32 + 233.9962 C11H5ClNO3+ 1 233.9952 4.25 + 252.0068 C11H7ClNO4+ 1 252.0058 3.99 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 123.0002 8530.4 28 + 127.0422 124654.5 423 + 150.0112 86499.4 294 + 154.0407 55341.7 188 + 162.0112 280473.6 953 + 162.9952 3770.4 12 + 163.9905 24683.1 83 + 164.0019 2213.9 7 + 178.0063 39055.2 132 + 180.0219 13416.7 45 + 187.9906 41884.2 142 + 188.0016 3353.7 11 + 190.0064 5744.6 19 + 206.0012 98718.1 335 + 224.0119 163227.1 554 + 233.9962 293897.2 999 + 252.0068 21500.3 73 +// diff --git a/UFZ/MSBNK-UFZ-WANA346925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA346925AF82PH.txt new file mode 100644 index 00000000000..9552222c59e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA346925AF82PH.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-UFZ-WANA346925AF82PH +RECORD_TITLE: Quinmerac BH518-2; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinmerac BH518-2 +CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H6ClNO4 +CH$EXACT_MASS: 250.998535352 +CH$SMILES: OC(=O)C1=CN=C2C(C=CC(Cl)=C2C(O)=O)=C1 +CH$IUPAC: InChI=1S/C11H6ClNO4/c12-7-2-1-5-3-6(10(14)15)4-13-9(5)8(7)11(16)17/h1-4H,(H,14,15)(H,16,17) +CH$LINK: CAS 90717-07-0 +CH$LINK: PUBCHEM CID:13309794 +CH$LINK: INCHIKEY ZYIDIAPHYHJMCU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14718821 +CH$LINK: COMPTOX DTXSID00536258 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-265 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.320 min +MS$FOCUSED_ION: BASE_PEAK 252.0067 +MS$FOCUSED_ION: PRECURSOR_M/Z 252.0058 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3303917.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0imi-0920000000-f6c0e45e85dd928f7d0f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 123.0002 C7H4Cl+ 1 122.9996 4.99 + 127.0423 C9H5N+ 1 127.0417 4.86 + 150.0112 C8H5ClN+ 1 150.0105 4.91 + 154.0407 C11H6O+ 1 154.0413 -3.88 + 162.0113 C9H5ClN+ 1 162.0105 4.67 + 162.995 C9H4ClO+ 1 162.9945 2.81 + 163.9905 C8H3ClNO+ 1 163.9898 4.77 + 164.0017 C9H5ClO+ 1 164.0023 -4 + 168.0218 C8H7ClNO+ 1 168.0211 4.58 + 178.0063 C9H5ClNO+ 1 178.0054 4.94 + 180.0218 C9H7ClNO+ 1 180.0211 4.21 + 187.9907 C10H3ClNO+ 1 187.9898 4.71 + 188.0018 C11H5ClO+ 1 188.0023 -2.77 + 190.0059 C10H5ClNO+ 1 190.0054 2.74 + 206.0013 C10H5ClNO2+ 1 206.0003 4.52 + 224.0119 C10H7ClNO3+ 1 224.0109 4.32 + 233.9963 C11H5ClNO3+ 1 233.9952 4.38 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 123.0002 26230.3 96 + 127.0423 223928 821 + 150.0112 100976.9 370 + 154.0407 108158.6 396 + 162.0113 272314.3 999 + 162.995 2823.9 10 + 163.9905 31109.5 114 + 164.0017 7602.3 27 + 168.0218 5037.4 18 + 178.0063 40963.6 150 + 180.0218 12251.6 44 + 187.9907 47026.6 172 + 188.0018 9051 33 + 190.0059 3959.9 14 + 206.0013 60215.3 220 + 224.0119 83470.7 306 + 233.9963 92001.7 337 +// diff --git a/UFZ/MSBNK-UFZ-WANA350301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA350301AD6CPH.txt new file mode 100644 index 00000000000..558520fc9ae --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA350301AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA350301AD6CPH +RECORD_TITLE: Methyldesphenylchloridazon; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methyldesphenylchloridazon +CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone +CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H6ClN3O +CH$EXACT_MASS: 159.019939492 +CH$SMILES: CN1N=CC(N)=C(Cl)C1=O +CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 +CH$LINK: CAS 17254-80-7 +CH$LINK: CHEBI 83480 +CH$LINK: PUBCHEM CID:594330 +CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 516658 +CH$LINK: COMPTOX DTXSID80891453 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.089 min +MS$FOCUSED_ION: BASE_PEAK 160.0278 +MS$FOCUSED_ION: PRECURSOR_M/Z 160.0272 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5031488.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0900000000-ee2bbd1faeb99fc9a9f3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 160.0278 C5H7ClN3O+ 1 160.0272 3.37 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 160.0278 1461969 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA350303B085PH.txt b/UFZ/MSBNK-UFZ-WANA350303B085PH.txt new file mode 100644 index 00000000000..8095722b8b1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA350303B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA350303B085PH +RECORD_TITLE: Methyldesphenylchloridazon; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methyldesphenylchloridazon +CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone +CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H6ClN3O +CH$EXACT_MASS: 159.019939492 +CH$SMILES: CN1N=CC(N)=C(Cl)C1=O +CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 +CH$LINK: CAS 17254-80-7 +CH$LINK: CHEBI 83480 +CH$LINK: PUBCHEM CID:594330 +CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 516658 +CH$LINK: COMPTOX DTXSID80891453 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.089 min +MS$FOCUSED_ION: BASE_PEAK 160.0278 +MS$FOCUSED_ION: PRECURSOR_M/Z 160.0272 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5031488.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0900000000-ee2bbd1faeb99fc9a9f3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 160.0278 C5H7ClN3O+ 1 160.0272 3.94 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 160.0278 1316212.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA350305070APH.txt b/UFZ/MSBNK-UFZ-WANA350305070APH.txt new file mode 100644 index 00000000000..9dc68c47bd9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA350305070APH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA350305070APH +RECORD_TITLE: Methyldesphenylchloridazon; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methyldesphenylchloridazon +CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone +CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H6ClN3O +CH$EXACT_MASS: 159.019939492 +CH$SMILES: CN1N=CC(N)=C(Cl)C1=O +CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 +CH$LINK: CAS 17254-80-7 +CH$LINK: CHEBI 83480 +CH$LINK: PUBCHEM CID:594330 +CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 516658 +CH$LINK: COMPTOX DTXSID80891453 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.089 min +MS$FOCUSED_ION: BASE_PEAK 160.0278 +MS$FOCUSED_ION: PRECURSOR_M/Z 160.0272 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5031488.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0900000000-4446fa8a148f5ea11098 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 160.0279 C5H7ClN3O+ 1 160.0272 4.03 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 160.0279 1212809.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA350311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA350311C9CFPH.txt new file mode 100644 index 00000000000..696f381eeda --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA350311C9CFPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA350311C9CFPH +RECORD_TITLE: Methyldesphenylchloridazon; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methyldesphenylchloridazon +CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone +CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H6ClN3O +CH$EXACT_MASS: 159.019939492 +CH$SMILES: CN1N=CC(N)=C(Cl)C1=O +CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 +CH$LINK: CAS 17254-80-7 +CH$LINK: CHEBI 83480 +CH$LINK: PUBCHEM CID:594330 +CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 516658 +CH$LINK: COMPTOX DTXSID80891453 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.081 min +MS$FOCUSED_ION: BASE_PEAK 160.0278 +MS$FOCUSED_ION: PRECURSOR_M/Z 160.0272 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6644811.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0900000000-6d2fdbdd845107c6f471 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 160.0276 C5H7ClN3O+ 1 160.0272 2.51 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 160.0276 1937452.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA350313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA350313D9F1PH.txt new file mode 100644 index 00000000000..fcf381eab24 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA350313D9F1PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA350313D9F1PH +RECORD_TITLE: Methyldesphenylchloridazon; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methyldesphenylchloridazon +CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone +CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H6ClN3O +CH$EXACT_MASS: 159.019939492 +CH$SMILES: CN1N=CC(N)=C(Cl)C1=O +CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 +CH$LINK: CAS 17254-80-7 +CH$LINK: CHEBI 83480 +CH$LINK: PUBCHEM CID:594330 +CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 516658 +CH$LINK: COMPTOX DTXSID80891453 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.081 min +MS$FOCUSED_ION: BASE_PEAK 160.0278 +MS$FOCUSED_ION: PRECURSOR_M/Z 160.0272 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6644811.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0900000000-4d3b3b64806186c9e094 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 116.9979 C4H4ClNO+ 1 116.9976 2.82 + 124.0508 C5H6N3O+ 1 124.0505 2.08 + 130.0057 C5H5ClNO+ 1 130.0054 2.16 + 131.0013 C4H4ClN2O+ 1 131.0007 4.61 + 131.0135 C5H6ClNO+ 1 131.0132 1.8 + 160.0276 C5H7ClN3O+ 1 160.0272 2.51 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 116.9979 12691.5 7 + 124.0508 2747.1 1 + 130.0057 5134.3 3 + 131.0013 4486.8 2 + 131.0135 3599.2 2 + 160.0276 1690922.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA3503155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3503155BE0PH.txt new file mode 100644 index 00000000000..ae6735dc64a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3503155BE0PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA3503155BE0PH +RECORD_TITLE: Methyldesphenylchloridazon; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methyldesphenylchloridazon +CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone +CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H6ClN3O +CH$EXACT_MASS: 159.019939492 +CH$SMILES: CN1N=CC(N)=C(Cl)C1=O +CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 +CH$LINK: CAS 17254-80-7 +CH$LINK: CHEBI 83480 +CH$LINK: PUBCHEM CID:594330 +CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 516658 +CH$LINK: COMPTOX DTXSID80891453 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 1.081 min +MS$FOCUSED_ION: BASE_PEAK 160.0278 +MS$FOCUSED_ION: PRECURSOR_M/Z 160.0272 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6644811.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00fr-6900000000-4bf769dc3f6fe765e56f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 75.9952 C2H3ClN+ 1 75.9949 4.93 + 124.0511 C5H6N3O+ 1 124.0505 4.73 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 75.9952 6239.2 768 + 124.0511 8107.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA3503213166PH.txt b/UFZ/MSBNK-UFZ-WANA3503213166PH.txt new file mode 100644 index 00000000000..23c6dbae4b1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3503213166PH.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-UFZ-WANA3503213166PH +RECORD_TITLE: Methyldesphenylchloridazon; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methyldesphenylchloridazon +CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone +CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H6ClN3O +CH$EXACT_MASS: 159.019939492 +CH$SMILES: CN1N=CC(N)=C(Cl)C1=O +CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 +CH$LINK: CAS 17254-80-7 +CH$LINK: CHEBI 83480 +CH$LINK: PUBCHEM CID:594330 +CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 516658 +CH$LINK: COMPTOX DTXSID80891453 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.964 min +MS$FOCUSED_ION: BASE_PEAK 160.0279 +MS$FOCUSED_ION: PRECURSOR_M/Z 160.0272 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7875539.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0900000000-3dbf171fde5cdb10a86c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0289 C2H3N2+ 1 55.0291 -2.75 + 57.0445 C2H5N2+ 1 57.0447 -3.44 + 58.0285 C2H4NO+ 1 58.0287 -3.38 + 63.9948 CH3ClN+ 1 63.9949 -1.33 + 67.029 C3H3N2+ 1 67.0291 -0.57 + 68.0494 C4H6N+ 1 68.0495 -1.22 + 69.0447 C3H5N2+ 1 69.0447 -0.55 + 75.9949 C2H3ClN+ 1 75.9949 0.29 + 78.0105 C2H5ClN+ 1 78.0105 -0.65 + 81.0448 C4H5N2+ 1 81.0447 1.54 + 86.9997 C4H4Cl+ 1 86.9996 1.01 + 87.9949 C3H3ClN+ 1 87.9949 1.03 + 90.0106 C3H5ClN+ 1 90.0105 0.64 + 96.0446 C5H6NO+ 1 96.0444 2.08 + 97.0398 C4H5N2O+ 1 97.0396 1.76 + 97.0524 C5H7NO+ 1 97.0522 2.21 + 97.0635 C4H7N3+ 1 97.0634 0.45 + 100.9903 C3H2ClN2+ 1 100.9901 1.64 + 101.9742 C3HClNO+ 1 101.9741 0.93 + 103.0059 C3H4ClN2+ 1 103.0058 1.75 + 103.0185 C4H6ClN+ 1 103.0183 1.43 + 103.9899 C3H3ClNO+ 1 103.9898 1.05 + 115.0058 C4H4ClN2+ 1 115.0058 0.3 + 115.9899 C4H3ClNO+ 1 115.9898 0.88 + 116.9977 C4H4ClNO+ 1 116.9976 1.33 + 124.0507 C5H6N3O+ 1 124.0505 1.11 + 125.0586 C5H7N3O+ 1 125.0584 1.83 + 128.9852 C4H2ClN2O+ 1 128.985 1.15 + 130.0056 C5H5ClNO+ 1 130.0054 1.11 + 131.0008 C4H4ClN2O+ 1 131.0007 1.25 + 131.0134 C5H6ClNO+ 1 131.0132 1.34 + 132.0087 C4H5ClN2O+ 1 132.0085 1.59 + 133.0165 C4H6ClN2O+ 1 133.0163 1.35 + 145.004 C4H4ClN3O+ 1 145.0037 1.63 + 158.0118 C5H5ClN3O+ 1 158.0116 1.41 + 160.0274 C5H7ClN3O+ 1 160.0272 1 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 55.0289 11799.5 3 + 57.0445 5819.2 1 + 58.0285 3995.8 1 + 63.9948 5484.6 1 + 67.029 9141.8 2 + 68.0494 30367 8 + 69.0447 29089.2 8 + 75.9949 43451.6 12 + 78.0105 5527.1 1 + 81.0448 6896.1 1 + 86.9997 20852.3 6 + 87.9949 145884.1 42 + 90.0106 8762.2 2 + 96.0446 9018.1 2 + 97.0398 4873.7 1 + 97.0524 5172.4 1 + 97.0635 12435.9 3 + 100.9903 9171.4 2 + 101.9742 6583.9 1 + 103.0059 6490.1 1 + 103.0185 7679.4 2 + 103.9899 21425.7 6 + 115.0058 7564 2 + 115.9899 18971.6 5 + 116.9977 267059.7 77 + 124.0507 49258.9 14 + 125.0586 8361.9 2 + 128.9852 14854.4 4 + 130.0056 163756.4 47 + 131.0008 42715.5 12 + 131.0134 72584.7 20 + 132.0087 20489.9 5 + 133.0165 10796.7 3 + 145.004 72571.5 20 + 158.0118 11717.8 3 + 160.0274 3457848 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA3503237762PH.txt b/UFZ/MSBNK-UFZ-WANA3503237762PH.txt new file mode 100644 index 00000000000..cdc3b827bfc --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3503237762PH.txt @@ -0,0 +1,150 @@ +ACCESSION: MSBNK-UFZ-WANA3503237762PH +RECORD_TITLE: Methyldesphenylchloridazon; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methyldesphenylchloridazon +CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone +CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H6ClN3O +CH$EXACT_MASS: 159.019939492 +CH$SMILES: CN1N=CC(N)=C(Cl)C1=O +CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 +CH$LINK: CAS 17254-80-7 +CH$LINK: CHEBI 83480 +CH$LINK: PUBCHEM CID:594330 +CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 516658 +CH$LINK: COMPTOX DTXSID80891453 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.964 min +MS$FOCUSED_ION: BASE_PEAK 160.0279 +MS$FOCUSED_ION: PRECURSOR_M/Z 160.0272 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7875539.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-1900000000-253af5f4b1ded06c6772 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0227 C4H3+ 1 51.0229 -4.07 + 53.026 C3H3N+ 1 53.026 -0.43 + 53.0384 C4H5+ 1 53.0386 -2.78 + 54.0337 C3H4N+ 1 54.0338 -2.77 + 55.0177 C3H3O+ 1 55.0178 -2.98 + 55.0289 C2H3N2+ 1 55.0291 -3.17 + 57.0445 C2H5N2+ 1 57.0447 -3.1 + 58.0286 C2H4NO+ 1 58.0287 -2.52 + 63.9947 CH3ClN+ 1 63.9949 -2.28 + 67.0291 C3H3N2+ 1 67.0291 -0.34 + 68.013 C3H2NO+ 1 68.0131 -1.2 + 68.0494 C4H6N+ 1 68.0495 -1.1 + 69.0447 C3H5N2+ 1 69.0447 -0.66 + 69.0573 C4H7N+ 1 69.0573 -0.48 + 70.0526 C3H6N2+ 1 70.0525 0.59 + 75.9949 C2H3ClN+ 1 75.9949 0.19 + 78.0106 C2H5ClN+ 1 78.0105 1.31 + 81.0449 C4H5N2+ 1 81.0447 2.11 + 83.0604 C4H7N2+ 1 83.0604 0.52 + 84.0557 C3H6N3+ 1 84.0556 0.91 + 85.992 C4H3Cl+ 1 85.9918 2.36 + 86.9997 C4H4Cl+ 1 86.9996 1.1 + 87.9949 C3H3ClN+ 1 87.9949 1.03 + 89.0031 C3H4ClN+ 1 89.0027 4.43 + 90.0106 C3H5ClN+ 1 90.0105 0.64 + 96.0446 C5H6NO+ 1 96.0444 2.24 + 96.0556 C4H6N3+ 1 96.0556 -0.34 + 97.0398 C4H5N2O+ 1 97.0396 2.16 + 97.0523 C5H7NO+ 1 97.0522 1.18 + 97.0635 C4H7N3+ 1 97.0634 0.68 + 99.9714 C4HClO+ 1 99.971 3.14 + 100.9902 C3H2ClN2+ 1 100.9901 1.34 + 101.9742 C3HClNO+ 1 101.9741 1.08 + 102.0108 C4H5ClN+ 1 102.0105 2.79 + 103.0058 C3H4ClN2+ 1 103.0058 0.94 + 103.0186 C4H6ClN+ 1 103.0183 2.61 + 103.9899 C3H3ClNO+ 1 103.9898 1.27 + 115.0058 C4H4ClN2+ 1 115.0058 0.7 + 115.9899 C4H3ClNO+ 1 115.9898 1.15 + 116.9978 C4H4ClNO+ 1 116.9976 1.39 + 124.0507 C5H6N3O+ 1 124.0505 1.11 + 125.0585 C5H7N3O+ 1 125.0584 1.1 + 128.9853 C4H2ClN2O+ 1 128.985 1.86 + 130.0056 C5H5ClNO+ 1 130.0054 1.35 + 131.0008 C4H4ClN2O+ 1 131.0007 1.01 + 131.0134 C5H6ClNO+ 1 131.0132 1.34 + 132.0087 C4H5ClN2O+ 1 132.0085 1.47 + 133.0165 C4H6ClN2O+ 1 133.0163 1.35 + 143.0009 C5H4ClN2O+ 1 143.0007 1.53 + 145.004 C4H4ClN3O+ 1 145.0037 1.52 + 158.012 C5H5ClN3O+ 1 158.0116 3.05 + 160.0274 C5H7ClN3O+ 1 160.0272 1.2 +PK$NUM_PEAK: 52 +PK$PEAK: m/z int. rel.int. + 51.0227 5970.7 1 + 53.026 5402.1 1 + 53.0384 5536 1 + 54.0337 14113.5 3 + 55.0177 5527.2 1 + 55.0289 34266.8 8 + 57.0445 17345.7 4 + 58.0286 13724.4 3 + 63.9947 12136.8 3 + 67.0291 20820.2 5 + 68.013 7902 1 + 68.0494 78919.1 19 + 69.0447 89092.9 22 + 69.0573 5309.3 1 + 70.0526 5782.5 1 + 75.9949 121694.3 30 + 78.0106 17435.7 4 + 81.0449 9272 2 + 83.0604 7661.8 1 + 84.0557 8248.6 2 + 85.992 11797.8 2 + 86.9997 36535.1 9 + 87.9949 513243.3 127 + 89.0031 4209.5 1 + 90.0106 25958.8 6 + 96.0446 19771.8 4 + 96.0556 5996.7 1 + 97.0398 15422.3 3 + 97.0523 12354 3 + 97.0635 21737.8 5 + 99.9714 5681.4 1 + 100.9902 32531.8 8 + 101.9742 21338.2 5 + 102.0108 6458.9 1 + 103.0058 10569.9 2 + 103.0186 18999.2 4 + 103.9899 52049.8 12 + 115.0058 14503.4 3 + 115.9899 51963.9 12 + 116.9978 595702.9 148 + 124.0507 104032.2 25 + 125.0585 20848.4 5 + 128.9853 32519.5 8 + 130.0056 391230.8 97 + 131.0008 70446.6 17 + 131.0134 128733.7 32 + 132.0087 39678.2 9 + 133.0165 21026.7 5 + 143.0009 4768.9 1 + 145.004 205288 51 + 158.012 24766.9 6 + 160.0274 4015833 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA350325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA350325AF82PH.txt new file mode 100644 index 00000000000..2c32853204f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA350325AF82PH.txt @@ -0,0 +1,156 @@ +ACCESSION: MSBNK-UFZ-WANA350325AF82PH +RECORD_TITLE: Methyldesphenylchloridazon; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Methyldesphenylchloridazon +CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone +CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C5H6ClN3O +CH$EXACT_MASS: 159.019939492 +CH$SMILES: CN1N=CC(N)=C(Cl)C1=O +CH$IUPAC: InChI=1S/C5H6ClN3O/c1-9-5(10)4(6)3(7)2-8-9/h2H,7H2,1H3 +CH$LINK: CAS 17254-80-7 +CH$LINK: CHEBI 83480 +CH$LINK: PUBCHEM CID:594330 +CH$LINK: INCHIKEY XNSGCNYTNLWRKM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 516658 +CH$LINK: COMPTOX DTXSID80891453 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.964 min +MS$FOCUSED_ION: BASE_PEAK 160.0279 +MS$FOCUSED_ION: PRECURSOR_M/Z 160.0272 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7875539.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-3900000000-74ce402682601fa57ad6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0228 C4H3+ 1 51.0229 -2.65 + 53.0258 C3H3N+ 1 53.026 -3.45 + 53.0384 C4H5+ 1 53.0386 -3.72 + 54.0337 C3H4N+ 1 54.0338 -2.77 + 55.0178 C3H3O+ 1 55.0178 -1.52 + 55.0289 C2H3N2+ 1 55.0291 -3.1 + 57.0446 C2H5N2+ 1 57.0447 -2.37 + 58.0286 C2H4NO+ 1 58.0287 -1.87 + 63.9948 CH3ClN+ 1 63.9949 -1.27 + 67.029 C3H3N2+ 1 67.0291 -0.45 + 68.013 C3H2NO+ 1 68.0131 -0.87 + 68.0494 C4H6N+ 1 68.0495 -0.77 + 69.0447 C3H5N2+ 1 69.0447 -0.44 + 69.0572 C4H7N+ 1 69.0573 -1.04 + 70.0525 C3H6N2+ 1 70.0525 -0.06 + 72.9839 C3H2Cl+ 1 72.984 -0.26 + 75.9949 C2H3ClN+ 1 75.9949 0.59 + 78.0106 C2H5ClN+ 1 78.0105 0.92 + 81.0448 C4H5N2+ 1 81.0447 0.6 + 83.0367 C4H5NO+ 1 83.0366 2.06 + 83.0606 C4H7N2+ 1 83.0604 2.17 + 84.0558 C3H6N3+ 1 84.0556 2.46 + 85.9919 C4H3Cl+ 1 85.9918 1.47 + 86.9997 C4H4Cl+ 1 86.9996 1.36 + 87.995 C3H3ClN+ 1 87.9949 1.2 + 89.0029 C3H4ClN+ 1 89.0027 1.95 + 90.0106 C3H5ClN+ 1 90.0105 1.4 + 96.0446 C5H6NO+ 1 96.0444 1.76 + 96.0558 C4H6N3+ 1 96.0556 1.65 + 97.0397 C4H5N2O+ 1 97.0396 1.14 + 97.0524 C5H7NO+ 1 97.0522 1.73 + 97.0636 C4H7N3+ 1 97.0634 1.55 + 99.9713 C4HClO+ 1 99.971 2.3 + 100.9902 C3H2ClN2+ 1 100.9901 1.41 + 101.9743 C3HClNO+ 1 101.9741 1.53 + 102.0107 C4H5ClN+ 1 102.0105 2.19 + 103.0059 C3H4ClN2+ 1 103.0058 1.08 + 103.0185 C4H6ClN+ 1 103.0183 1.65 + 103.9899 C3H3ClNO+ 1 103.9898 1.13 + 105.0214 C3H6ClN2+ 1 105.0214 0.11 + 115.0059 C4H4ClN2+ 1 115.0058 1.1 + 115.9899 C4H3ClNO+ 1 115.9898 1.54 + 116.9978 C4H4ClNO+ 1 116.9976 1.46 + 124.0507 C5H6N3O+ 1 124.0505 1.42 + 125.0585 C5H7N3O+ 1 125.0584 1.16 + 128.9851 C4H2ClN2O+ 1 128.985 0.91 + 130.0056 C5H5ClNO+ 1 130.0054 1.35 + 131.0009 C4H4ClN2O+ 1 131.0007 1.48 + 131.0134 C5H6ClNO+ 1 131.0132 1.34 + 132.0086 C4H5ClN2O+ 1 132.0085 0.9 + 133.0164 C4H6ClN2O+ 1 133.0163 0.89 + 143.001 C5H4ClN2O+ 1 143.0007 2.49 + 145.004 C4H4ClN3O+ 1 145.0037 1.73 + 158.012 C5H5ClN3O+ 1 158.0116 2.57 + 160.0274 C5H7ClN3O+ 1 160.0272 1.39 +PK$NUM_PEAK: 55 +PK$PEAK: m/z int. rel.int. + 51.0228 4845.7 2 + 53.0258 6482.1 2 + 53.0384 4396.6 1 + 54.0337 20787.3 8 + 55.0178 5373.1 2 + 55.0289 44837.9 19 + 57.0446 17420.7 7 + 58.0286 16037.9 6 + 63.9948 13481.1 5 + 67.029 30351.8 13 + 68.013 9251.2 3 + 68.0494 75934.4 32 + 69.0447 112462.6 48 + 69.0572 5661.3 2 + 70.0525 5526.1 2 + 72.9839 3449.2 1 + 75.9949 145286.8 62 + 78.0106 17515.2 7 + 81.0448 14401 6 + 83.0367 3412.2 1 + 83.0606 6876.1 2 + 84.0558 5208.2 2 + 85.9919 17951.8 7 + 86.9997 37240.9 16 + 87.995 765362.9 329 + 89.0029 3574.9 1 + 90.0106 17069.5 7 + 96.0446 22035.3 9 + 96.0558 5984.7 2 + 97.0397 15601.1 6 + 97.0524 6363.7 2 + 97.0636 25520.6 10 + 99.9713 10689 4 + 100.9902 49823.3 21 + 101.9743 23634.2 10 + 102.0107 6570.8 2 + 103.0059 10837 4 + 103.0185 20671.1 8 + 103.9899 59662.3 25 + 105.0214 6159.9 2 + 115.0059 20528 8 + 115.9899 65697.9 28 + 116.9978 636152.4 273 + 124.0507 86003.4 37 + 125.0585 17338.8 7 + 128.9851 34475.1 14 + 130.0056 402957.6 173 + 131.0009 52085.7 22 + 131.0134 105553.9 45 + 132.0086 31066.8 13 + 133.0164 13561.7 5 + 143.001 3841.6 1 + 145.004 231322.1 99 + 158.012 20518.9 8 + 160.0274 2320842.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA372501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA372501AD6CPH.txt new file mode 100644 index 00000000000..8fe42a20a4d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA372501AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA372501AD6CPH +RECORD_TITLE: Prochloraz BTS44596; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prochloraz BTS44596 +CH$NAME: N-(Propyl(2-(2,4,6-trichlorophenoxy)ethyl)carbamoyl)formamide +CH$NAME: N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H15Cl3N2O3 +CH$EXACT_MASS: 352.01482538 +CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)NC=O +CH$IUPAC: InChI=1S/C13H15Cl3N2O3/c1-2-3-18(13(20)17-8-19)4-5-21-12-10(15)6-9(14)7-11(12)16/h6-8H,2-5H2,1H3,(H,17,19,20) +CH$LINK: PUBCHEM CID:57472173 +CH$LINK: INCHIKEY RHDVQZWCBQXOJW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23255241 +CH$LINK: COMPTOX DTXSID50891607 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.356 min +MS$FOCUSED_ION: BASE_PEAK 353.0231 +MS$FOCUSED_ION: PRECURSOR_M/Z 353.0221 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3448451 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0009000000-c5d7acc51c3717578056 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 308.0012 C12H13Cl3NO2+ 1 308.0006 1.66 + 353.0225 C13H16Cl3N2O3+ 1 353.0221 0.99 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 308.0012 17210 217 + 353.0225 79085.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA372503B085PH.txt b/UFZ/MSBNK-UFZ-WANA372503B085PH.txt new file mode 100644 index 00000000000..4e6edd97c1d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA372503B085PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA372503B085PH +RECORD_TITLE: Prochloraz BTS44596; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prochloraz BTS44596 +CH$NAME: N-(Propyl(2-(2,4,6-trichlorophenoxy)ethyl)carbamoyl)formamide +CH$NAME: N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H15Cl3N2O3 +CH$EXACT_MASS: 352.01482538 +CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)NC=O +CH$IUPAC: InChI=1S/C13H15Cl3N2O3/c1-2-3-18(13(20)17-8-19)4-5-21-12-10(15)6-9(14)7-11(12)16/h6-8H,2-5H2,1H3,(H,17,19,20) +CH$LINK: PUBCHEM CID:57472173 +CH$LINK: INCHIKEY RHDVQZWCBQXOJW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23255241 +CH$LINK: COMPTOX DTXSID50891607 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.356 min +MS$FOCUSED_ION: BASE_PEAK 353.0231 +MS$FOCUSED_ION: PRECURSOR_M/Z 353.0221 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3448451 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0009000000-e55dc9d5b9e9aca2d03a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0288 C3H4NO+ 1 70.0287 1.13 + 265.9546 C9H7Cl3NO2+ 1 265.9537 3.39 + 280.0063 C11H13Cl3NO+ 1 280.0057 2.14 + 308.0015 C12H13Cl3NO2+ 1 308.0006 2.95 + 353.0231 C13H16Cl3N2O3+ 1 353.0221 2.72 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 70.0288 2135.5 19 + 265.9546 11664.3 104 + 280.0063 1411.5 12 + 308.0015 111008 999 + 353.0231 15861.1 142 +// diff --git a/UFZ/MSBNK-UFZ-WANA372505070APH.txt b/UFZ/MSBNK-UFZ-WANA372505070APH.txt new file mode 100644 index 00000000000..73a513e73ff --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA372505070APH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA372505070APH +RECORD_TITLE: Prochloraz BTS44596; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prochloraz BTS44596 +CH$NAME: N-(Propyl(2-(2,4,6-trichlorophenoxy)ethyl)carbamoyl)formamide +CH$NAME: N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H15Cl3N2O3 +CH$EXACT_MASS: 352.01482538 +CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)NC=O +CH$IUPAC: InChI=1S/C13H15Cl3N2O3/c1-2-3-18(13(20)17-8-19)4-5-21-12-10(15)6-9(14)7-11(12)16/h6-8H,2-5H2,1H3,(H,17,19,20) +CH$LINK: PUBCHEM CID:57472173 +CH$LINK: INCHIKEY RHDVQZWCBQXOJW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23255241 +CH$LINK: COMPTOX DTXSID50891607 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.356 min +MS$FOCUSED_ION: BASE_PEAK 353.0231 +MS$FOCUSED_ION: PRECURSOR_M/Z 353.0221 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3448451 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-3039000000-156a8a03e15284b02319 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0289 C3H4NO+ 2 70.0287 2.22 + 265.9548 C9H7Cl3NO2+ 1 265.9537 4.31 + 280.0068 C11H13Cl3NO+ 1 280.0057 4 + 308.0017 C12H13Cl3NO2+ 1 308.0006 3.45 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 70.0289 27502.8 355 + 265.9548 26015.8 336 + 280.0068 6393.4 82 + 308.0017 77260.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA372511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA372511C9CFPH.txt new file mode 100644 index 00000000000..726538208c0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA372511C9CFPH.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-UFZ-WANA372511C9CFPH +RECORD_TITLE: Prochloraz BTS44596; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prochloraz BTS44596 +CH$NAME: N-(Propyl(2-(2,4,6-trichlorophenoxy)ethyl)carbamoyl)formamide +CH$NAME: N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H15Cl3N2O3 +CH$EXACT_MASS: 352.01482538 +CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)NC=O +CH$IUPAC: InChI=1S/C13H15Cl3N2O3/c1-2-3-18(13(20)17-8-19)4-5-21-12-10(15)6-9(14)7-11(12)16/h6-8H,2-5H2,1H3,(H,17,19,20) +CH$LINK: PUBCHEM CID:57472173 +CH$LINK: INCHIKEY RHDVQZWCBQXOJW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23255241 +CH$LINK: COMPTOX DTXSID50891607 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.350 min +MS$FOCUSED_ION: BASE_PEAK 353.0234 +MS$FOCUSED_ION: PRECURSOR_M/Z 353.0221 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3560556.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9021000000-834552f160f7083366cd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -0.65 + 70.0288 C3H4NO+ 1 70.0287 1.23 + 70.0652 C4H8N+ 1 70.0651 1.1 + 85.0889 C5H11N+ 1 85.0886 3.15 + 98.0606 C2H11ClN2+ 1 98.0605 0.62 + 113.0838 C3H14ClN2+ 2 113.084 -1.86 + 194.9172 C6H2Cl3O+ 1 194.9166 3.04 + 201.9827 C5H9Cl3N2+ 2 201.9826 0.81 + 222.9484 C8H6Cl3O+ 1 222.9479 2.53 + 265.9544 C9H7Cl3NO2+ 2 265.9537 2.56 + 280.0063 C11H13Cl3NO+ 1 280.0057 2.05 + 308.0014 C12H13Cl3NO2+ 1 308.0006 2.58 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 56.0494 4174.4 48 + 70.0288 86007.6 999 + 70.0652 53937.2 626 + 85.0889 6025.5 69 + 98.0606 1529.7 17 + 113.0838 1918.7 22 + 194.9172 6367.5 73 + 201.9827 8312.8 96 + 222.9484 14244.5 165 + 265.9544 18246.6 211 + 280.0063 7756.5 90 + 308.0014 28932.2 336 +// diff --git a/UFZ/MSBNK-UFZ-WANA372513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA372513D9F1PH.txt new file mode 100644 index 00000000000..2b79bbfffc8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA372513D9F1PH.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-UFZ-WANA372513D9F1PH +RECORD_TITLE: Prochloraz BTS44596; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prochloraz BTS44596 +CH$NAME: N-(Propyl(2-(2,4,6-trichlorophenoxy)ethyl)carbamoyl)formamide +CH$NAME: N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H15Cl3N2O3 +CH$EXACT_MASS: 352.01482538 +CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)NC=O +CH$IUPAC: InChI=1S/C13H15Cl3N2O3/c1-2-3-18(13(20)17-8-19)4-5-21-12-10(15)6-9(14)7-11(12)16/h6-8H,2-5H2,1H3,(H,17,19,20) +CH$LINK: PUBCHEM CID:57472173 +CH$LINK: INCHIKEY RHDVQZWCBQXOJW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23255241 +CH$LINK: COMPTOX DTXSID50891607 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.350 min +MS$FOCUSED_ION: BASE_PEAK 353.0234 +MS$FOCUSED_ION: PRECURSOR_M/Z 353.0221 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3560556.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9000000000-3936e0a91da603d3741d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.3 + 70.029 C3H4NO+ 2 70.0287 3.19 + 70.0653 C4H8N+ 1 70.0651 2.96 + 85.089 C5H11N+ 1 85.0886 4.94 + 98.0605 C2H11ClN2+ 2 98.0605 -0.39 + 113.084 C3H14ClN2+ 2 113.084 -0.44 + 194.9174 C6H2Cl3O+ 1 194.9166 4.3 + 196.9327 C6H4Cl3O+ 1 196.9322 2.41 + 201.9826 C5H9Cl3N2+ 3 201.9826 0.05 + 265.9543 C9H7Cl3NO2+ 2 265.9537 2.33 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 56.0495 3356.7 52 + 70.029 63803.5 999 + 70.0653 48113.9 753 + 85.089 5302.3 83 + 98.0605 1975.4 30 + 113.084 1749 27 + 194.9174 8494.6 133 + 196.9327 2965.1 46 + 201.9826 3045.2 47 + 265.9543 1598.4 25 +// diff --git a/UFZ/MSBNK-UFZ-WANA3725155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3725155BE0PH.txt new file mode 100644 index 00000000000..3e6254e1368 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3725155BE0PH.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-UFZ-WANA3725155BE0PH +RECORD_TITLE: Prochloraz BTS44596; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prochloraz BTS44596 +CH$NAME: N-(Propyl(2-(2,4,6-trichlorophenoxy)ethyl)carbamoyl)formamide +CH$NAME: N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H15Cl3N2O3 +CH$EXACT_MASS: 352.01482538 +CH$SMILES: CCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)NC=O +CH$IUPAC: InChI=1S/C13H15Cl3N2O3/c1-2-3-18(13(20)17-8-19)4-5-21-12-10(15)6-9(14)7-11(12)16/h6-8H,2-5H2,1H3,(H,17,19,20) +CH$LINK: PUBCHEM CID:57472173 +CH$LINK: INCHIKEY RHDVQZWCBQXOJW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23255241 +CH$LINK: COMPTOX DTXSID50891607 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.350 min +MS$FOCUSED_ION: BASE_PEAK 353.0234 +MS$FOCUSED_ION: PRECURSOR_M/Z 353.0221 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3560556.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9100000000-8dad1dfa91724ca4c002 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0495 C3H6N+ 1 56.0495 0.03 + 70.0289 C3H4NO+ 2 70.0287 2.97 + 70.0653 C4H8N+ 1 70.0651 2.74 + 85.0887 C5H11N+ 1 85.0886 0.9 + 98.0607 C2H11ClN2+ 1 98.0605 1.79 + 194.9173 C6H2Cl3O+ 1 194.9166 3.59 + 196.9331 C6H4Cl3O+ 1 196.9322 4.43 + 201.9832 C5H9Cl3N2+ 1 201.9826 3 + 222.949 C8H6Cl3O+ 1 222.9479 4.99 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 56.0495 3424.2 72 + 70.0289 47054.6 999 + 70.0653 29565.8 627 + 85.0887 1566.9 33 + 98.0607 1757.3 37 + 194.9173 8313.7 176 + 196.9331 4094.3 86 + 201.9832 1221.3 25 + 222.949 3803.4 80 +// diff --git a/UFZ/MSBNK-UFZ-WANA393511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA393511C9CFPH.txt new file mode 100644 index 00000000000..fc8f83468ae --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA393511C9CFPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA393511C9CFPH +RECORD_TITLE: 2-Hydroxydesethylterbuthylazine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Hydroxydesethylterbuthylazine +CH$NAME: CID 6455361 +CH$NAME: 2-amino-6-(tert-butylamino)-1H-1,3,5-triazin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H13N5O +CH$EXACT_MASS: 183.112010036 +CH$SMILES: CC(C)(C)NC1=NC(N)=NC(O)=N1 +CH$IUPAC: InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +CH$LINK: CAS 66753-06-8 +CH$LINK: CHEBI 83477 +CH$LINK: PUBCHEM CID:6455361 +CH$LINK: INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4957628 +CH$LINK: COMPTOX DTXSID60216887 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.769 min +MS$FOCUSED_ION: BASE_PEAK 184.12 +MS$FOCUSED_ION: PRECURSOR_M/Z 184.1193 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12507800 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0900000000-aeed16a0d281fe2e0df7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -2.78 + 86.035 C2H4N3O+ 1 86.0349 1.24 + 128.0568 C3H6N5O+ 1 128.0567 0.92 + 184.1196 C7H14N5O+ 1 184.1193 1.59 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 57.0697 61256.9 20 + 86.035 32609.8 10 + 128.0568 2992465.8 999 + 184.1196 585886.8 195 +// diff --git a/UFZ/MSBNK-UFZ-WANA393513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA393513D9F1PH.txt new file mode 100644 index 00000000000..aa3cabc6081 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA393513D9F1PH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA393513D9F1PH +RECORD_TITLE: 2-Hydroxydesethylterbuthylazine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Hydroxydesethylterbuthylazine +CH$NAME: CID 6455361 +CH$NAME: 2-amino-6-(tert-butylamino)-1H-1,3,5-triazin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H13N5O +CH$EXACT_MASS: 183.112010036 +CH$SMILES: CC(C)(C)NC1=NC(N)=NC(O)=N1 +CH$IUPAC: InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +CH$LINK: CAS 66753-06-8 +CH$LINK: CHEBI 83477 +CH$LINK: PUBCHEM CID:6455361 +CH$LINK: INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4957628 +CH$LINK: COMPTOX DTXSID60216887 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.769 min +MS$FOCUSED_ION: BASE_PEAK 184.12 +MS$FOCUSED_ION: PRECURSOR_M/Z 184.1193 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12507800 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0900000000-73237352149fb4bf5b62 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -3.05 + 85.0509 C2H5N4+ 1 85.0509 0.56 + 86.035 C2H4N3O+ 1 86.0349 0.98 + 128.0568 C3H6N5O+ 1 128.0567 0.68 + 184.1195 C7H14N5O+ 1 184.1193 1.18 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 57.0697 53290.8 33 + 85.0509 4111.6 2 + 86.035 88389.3 54 + 128.0568 1609063 999 + 184.1195 66567.3 41 +// diff --git a/UFZ/MSBNK-UFZ-WANA3935155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3935155BE0PH.txt new file mode 100644 index 00000000000..4cc48625f09 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA3935155BE0PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA3935155BE0PH +RECORD_TITLE: 2-Hydroxydesethylterbuthylazine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-Hydroxydesethylterbuthylazine +CH$NAME: CID 6455361 +CH$NAME: 2-amino-6-(tert-butylamino)-1H-1,3,5-triazin-4-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C7H13N5O +CH$EXACT_MASS: 183.112010036 +CH$SMILES: CC(C)(C)NC1=NC(N)=NC(O)=N1 +CH$IUPAC: InChI=1S/C7H13N5O/c1-7(2,3)12-5-9-4(8)10-6(13)11-5/h1-3H3,(H4,8,9,10,11,12,13) +CH$LINK: CAS 66753-06-8 +CH$LINK: CHEBI 83477 +CH$LINK: PUBCHEM CID:6455361 +CH$LINK: INCHIKEY NUISVCFZNCYUIM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4957628 +CH$LINK: COMPTOX DTXSID60216887 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-195 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.769 min +MS$FOCUSED_ION: BASE_PEAK 184.12 +MS$FOCUSED_ION: PRECURSOR_M/Z 184.1193 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12507800 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0900000000-8321698241c4a6c90889 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0699 C4H9+ 1 57.0699 1.16 + 85.0513 C2H5N4+ 1 85.0509 4.77 + 128.0573 C3H6N5O+ 1 128.0567 4.62 + 184.1198 C7H14N5O+ 1 184.1193 2.59 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 57.0699 46558.3 49 + 85.0513 13205.2 14 + 128.0573 932613.1 999 + 184.1198 6349.2 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA401201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA401201AD6CPH.txt new file mode 100644 index 00000000000..e67c1ebd2a8 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA401201AD6CPH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA401201AD6CPH +RECORD_TITLE: Tylosin; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tylosin +CH$NAME: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C46H77NO17 +CH$EXACT_MASS: 915.519150004 +CH$SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC +CH$IUPAC: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 +CH$LINK: CAS 1401-69-0 +CH$LINK: CHEBI 17658 +CH$LINK: KEGG C01457 +CH$LINK: LIPIDMAPS LMPK04000004 +CH$LINK: PUBCHEM CID:5280440 +CH$LINK: INCHIKEY WBPYTXDJUQJLPQ-VMXQISHHSA-N +CH$LINK: CHEMSPIDER 4444097 +CH$LINK: COMPTOX DTXSID3043996 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 85-930 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.488 min +MS$FOCUSED_ION: BASE_PEAK 916.5282 +MS$FOCUSED_ION: PRECURSOR_M/Z 916.5264 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17820504 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0000001009-6ff0c9810bfae5a90ad6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 633.0266 C43H7NO6+ 2 633.0268 -0.37 + 916.5237 C46H78NO17+ 1 916.5264 -2.97 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 633.0266 2636.1 163 + 916.5237 16071.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA401203B085PH.txt b/UFZ/MSBNK-UFZ-WANA401203B085PH.txt new file mode 100644 index 00000000000..dfb50567b9d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA401203B085PH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA401203B085PH +RECORD_TITLE: Tylosin; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tylosin +CH$NAME: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C46H77NO17 +CH$EXACT_MASS: 915.519150004 +CH$SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC +CH$IUPAC: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 +CH$LINK: CAS 1401-69-0 +CH$LINK: CHEBI 17658 +CH$LINK: KEGG C01457 +CH$LINK: LIPIDMAPS LMPK04000004 +CH$LINK: PUBCHEM CID:5280440 +CH$LINK: INCHIKEY WBPYTXDJUQJLPQ-VMXQISHHSA-N +CH$LINK: CHEMSPIDER 4444097 +CH$LINK: COMPTOX DTXSID3043996 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 85-930 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.488 min +MS$FOCUSED_ION: BASE_PEAK 916.5282 +MS$FOCUSED_ION: PRECURSOR_M/Z 916.5264 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17820504 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0100000209-111b56c96c0e7762ef24 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 174.1125 C8H16NO3+ 1 174.1125 0.42 + 772.4498 C39H66NO14+ 1 772.4478 2.66 + 916.5268 C46H78NO17+ 1 916.5264 0.36 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 174.1125 2833.1 147 + 772.4498 5326.9 277 + 916.5268 19151.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA401205070APH.txt b/UFZ/MSBNK-UFZ-WANA401205070APH.txt new file mode 100644 index 00000000000..d3792d98e07 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA401205070APH.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UFZ-WANA401205070APH +RECORD_TITLE: Tylosin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tylosin +CH$NAME: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C46H77NO17 +CH$EXACT_MASS: 915.519150004 +CH$SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC +CH$IUPAC: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 +CH$LINK: CAS 1401-69-0 +CH$LINK: CHEBI 17658 +CH$LINK: KEGG C01457 +CH$LINK: LIPIDMAPS LMPK04000004 +CH$LINK: PUBCHEM CID:5280440 +CH$LINK: INCHIKEY WBPYTXDJUQJLPQ-VMXQISHHSA-N +CH$LINK: CHEMSPIDER 4444097 +CH$LINK: COMPTOX DTXSID3043996 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 85-930 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.488 min +MS$FOCUSED_ION: BASE_PEAK 916.5282 +MS$FOCUSED_ION: PRECURSOR_M/Z 916.5264 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17820504 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0900000000-052981324a652b79fb9e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 174.1129 C8H16NO3+ 1 174.1125 2.7 + 318.1919 C15H28NO6+ 1 318.1911 2.51 + 389.2336 C23H33O5+ 2 389.2323 3.47 + 407.2446 C23H35O6+ 2 407.2428 4.39 + 633.2952 C26H49O17+ 2 633.2964 -1.89 + 772.4491 C39H66NO14+ 1 772.4478 1.71 + 916.5225 C46H78NO17+ 1 916.5264 -4.23 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 174.1129 139319.2 999 + 318.1919 2192.9 15 + 389.2336 1426.5 10 + 407.2446 1650.5 11 + 633.2952 1699 12 + 772.4491 12286.9 88 + 916.5225 4131 29 +// diff --git a/UFZ/MSBNK-UFZ-WANA401211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA401211C9CFPH.txt new file mode 100644 index 00000000000..2bf11c32ea6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA401211C9CFPH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA401211C9CFPH +RECORD_TITLE: Tylosin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tylosin +CH$NAME: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C46H77NO17 +CH$EXACT_MASS: 915.519150004 +CH$SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC +CH$IUPAC: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 +CH$LINK: CAS 1401-69-0 +CH$LINK: CHEBI 17658 +CH$LINK: KEGG C01457 +CH$LINK: LIPIDMAPS LMPK04000004 +CH$LINK: PUBCHEM CID:5280440 +CH$LINK: INCHIKEY WBPYTXDJUQJLPQ-VMXQISHHSA-N +CH$LINK: CHEMSPIDER 4444097 +CH$LINK: COMPTOX DTXSID3043996 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 85-930 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.482 min +MS$FOCUSED_ION: BASE_PEAK 916.5264 +MS$FOCUSED_ION: PRECURSOR_M/Z 916.5264 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20552514 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0000109000-afe13ac40e305840df47 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 460.113 C36H14N+ 2 460.1121 2.11 + 633.3606 C42H49O5+ 3 633.3575 5 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 460.113 3550.2 205 + 633.3606 17229.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA401213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA401213D9F1PH.txt new file mode 100644 index 00000000000..3af5e284062 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA401213D9F1PH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA401213D9F1PH +RECORD_TITLE: Tylosin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tylosin +CH$NAME: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C46H77NO17 +CH$EXACT_MASS: 915.519150004 +CH$SMILES: CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)N(C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC +CH$IUPAC: InChI=1S/C46H77NO17/c1-13-33-30(22-58-45-42(57-12)41(56-11)37(52)26(5)60-45)18-23(2)14-15-31(49)24(3)19-29(16-17-48)39(25(4)32(50)20-34(51)62-33)64-44-38(53)36(47(9)10)40(27(6)61-44)63-35-21-46(8,55)43(54)28(7)59-35/h14-15,17-18,24-30,32-33,35-45,50,52-55H,13,16,19-22H2,1-12H3/b15-14+,23-18+/t24-,25+,26-,27-,28+,29+,30-,32-,33-,35+,36-,37-,38-,39-,40-,41-,42-,43+,44+,45-,46-/m1/s1 +CH$LINK: CAS 1401-69-0 +CH$LINK: CHEBI 17658 +CH$LINK: KEGG C01457 +CH$LINK: LIPIDMAPS LMPK04000004 +CH$LINK: PUBCHEM CID:5280440 +CH$LINK: INCHIKEY WBPYTXDJUQJLPQ-VMXQISHHSA-N +CH$LINK: CHEMSPIDER 4444097 +CH$LINK: COMPTOX DTXSID3043996 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 85-930 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.482 min +MS$FOCUSED_ION: BASE_PEAK 916.5264 +MS$FOCUSED_ION: PRECURSOR_M/Z 916.5264 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20552514 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0000009000-d018180a9bba45dac001 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 633.2992 C29H47NO14+ 3 633.2991 0.08 + 633.3561 C42H49O5+ 2 633.3575 -2.13 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 633.2992 1654.1 533 + 633.3561 3099.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA405401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA405401AD6CPH.txt new file mode 100644 index 00000000000..b668ca49423 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA405401AD6CPH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA405401AD6CPH +RECORD_TITLE: 2-(Piperazin-1-yl)ethanamine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-(Piperazin-1-yl)ethanamine +CH$NAME: N-(2-Aminoethyl)piperazine +CH$NAME: 2-piperazin-1-ylethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H15N3 +CH$EXACT_MASS: 129.12659748 +CH$SMILES: NCCN1CCNCC1 +CH$IUPAC: InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2 +CH$LINK: CAS 140-31-8 +CH$LINK: PUBCHEM CID:8795 +CH$LINK: INCHIKEY IMUDHTPIFIBORV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8465 +CH$LINK: COMPTOX DTXSID2021997 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.470 min +MS$FOCUSED_ION: BASE_PEAK 202.1802 +MS$FOCUSED_ION: PRECURSOR_M/Z 130.1339 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1744157.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-4526acb67470cc8e922c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.1076 C6H13N2+ 1 113.1073 2.22 + 130.1341 C6H16N3+ 1 130.1339 1.75 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 113.1076 15035 66 + 130.1341 225641.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA405403B085PH.txt b/UFZ/MSBNK-UFZ-WANA405403B085PH.txt new file mode 100644 index 00000000000..75e92ca6b6b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA405403B085PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA405403B085PH +RECORD_TITLE: 2-(Piperazin-1-yl)ethanamine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-(Piperazin-1-yl)ethanamine +CH$NAME: N-(2-Aminoethyl)piperazine +CH$NAME: 2-piperazin-1-ylethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H15N3 +CH$EXACT_MASS: 129.12659748 +CH$SMILES: NCCN1CCNCC1 +CH$IUPAC: InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2 +CH$LINK: CAS 140-31-8 +CH$LINK: PUBCHEM CID:8795 +CH$LINK: INCHIKEY IMUDHTPIFIBORV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8465 +CH$LINK: COMPTOX DTXSID2021997 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.470 min +MS$FOCUSED_ION: BASE_PEAK 202.1802 +MS$FOCUSED_ION: PRECURSOR_M/Z 130.1339 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1744157.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-6405787d791c8830124e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.1076 C6H13N2+ 1 113.1073 2.02 + 130.1341 C6H16N3+ 1 130.1339 2.1 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 113.1076 56735.4 138 + 130.1341 410619.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA405405070APH.txt b/UFZ/MSBNK-UFZ-WANA405405070APH.txt new file mode 100644 index 00000000000..eeec780090d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA405405070APH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA405405070APH +RECORD_TITLE: 2-(Piperazin-1-yl)ethanamine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-(Piperazin-1-yl)ethanamine +CH$NAME: N-(2-Aminoethyl)piperazine +CH$NAME: 2-piperazin-1-ylethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H15N3 +CH$EXACT_MASS: 129.12659748 +CH$SMILES: NCCN1CCNCC1 +CH$IUPAC: InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2 +CH$LINK: CAS 140-31-8 +CH$LINK: PUBCHEM CID:8795 +CH$LINK: INCHIKEY IMUDHTPIFIBORV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8465 +CH$LINK: COMPTOX DTXSID2021997 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.470 min +MS$FOCUSED_ION: BASE_PEAK 202.1802 +MS$FOCUSED_ION: PRECURSOR_M/Z 130.1339 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1744157.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-18177366d54f5dac1f5d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.1076 C6H13N2+ 1 113.1073 2.22 + 130.1341 C6H16N3+ 1 130.1339 1.98 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 113.1076 93516 340 + 130.1341 274123.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA405411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA405411C9CFPH.txt new file mode 100644 index 00000000000..bd00958ba0c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA405411C9CFPH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA405411C9CFPH +RECORD_TITLE: 2-(Piperazin-1-yl)ethanamine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-(Piperazin-1-yl)ethanamine +CH$NAME: N-(2-Aminoethyl)piperazine +CH$NAME: 2-piperazin-1-ylethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H15N3 +CH$EXACT_MASS: 129.12659748 +CH$SMILES: NCCN1CCNCC1 +CH$IUPAC: InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2 +CH$LINK: CAS 140-31-8 +CH$LINK: PUBCHEM CID:8795 +CH$LINK: INCHIKEY IMUDHTPIFIBORV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8465 +CH$LINK: COMPTOX DTXSID2021997 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.460 min +MS$FOCUSED_ION: BASE_PEAK 202.1801 +MS$FOCUSED_ION: PRECURSOR_M/Z 130.1339 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3579541.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01q9-0900000000-5d2a6f73d04b60d4dcc2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.19 + 84.0809 C5H10N+ 1 84.0808 1.54 + 87.0918 C4H11N2+ 1 87.0917 1.27 + 113.1075 C6H13N2+ 1 113.1073 1.45 + 130.134 C6H16N3+ 1 130.1339 1.04 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 56.0494 1186.5 1 + 84.0809 5166.8 8 + 87.0918 11270.5 18 + 113.1075 525121.9 846 + 130.134 619629.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA405413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA405413D9F1PH.txt new file mode 100644 index 00000000000..ed990f46ce7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA405413D9F1PH.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UFZ-WANA405413D9F1PH +RECORD_TITLE: 2-(Piperazin-1-yl)ethanamine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-(Piperazin-1-yl)ethanamine +CH$NAME: N-(2-Aminoethyl)piperazine +CH$NAME: 2-piperazin-1-ylethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H15N3 +CH$EXACT_MASS: 129.12659748 +CH$SMILES: NCCN1CCNCC1 +CH$IUPAC: InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2 +CH$LINK: CAS 140-31-8 +CH$LINK: PUBCHEM CID:8795 +CH$LINK: INCHIKEY IMUDHTPIFIBORV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8465 +CH$LINK: COMPTOX DTXSID2021997 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.460 min +MS$FOCUSED_ION: BASE_PEAK 202.1801 +MS$FOCUSED_ION: PRECURSOR_M/Z 130.1339 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3579541.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03e9-0900000000-2e9ef304cd15c5afd527 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.67 + 58.065 C3H8N+ 1 58.0651 -2.12 + 70.0651 C4H8N+ 1 70.0651 -0.96 + 84.0684 C4H8N2+ 1 84.0682 2.21 + 84.0809 C5H10N+ 1 84.0808 1.81 + 87.0919 C4H11N2+ 1 87.0917 2.41 + 113.1076 C6H13N2+ 1 113.1073 2.13 + 130.1341 C6H16N3+ 1 130.1339 1.98 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 56.0494 4446.4 7 + 58.065 4909.9 8 + 70.0651 2228.5 3 + 84.0684 3475.7 5 + 84.0809 14281.3 24 + 87.0919 16469.1 27 + 113.1076 591465.4 999 + 130.1341 307441.5 519 +// diff --git a/UFZ/MSBNK-UFZ-WANA4054155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4054155BE0PH.txt new file mode 100644 index 00000000000..bbd99e3ca9c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4054155BE0PH.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UFZ-WANA4054155BE0PH +RECORD_TITLE: 2-(Piperazin-1-yl)ethanamine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-(Piperazin-1-yl)ethanamine +CH$NAME: N-(2-Aminoethyl)piperazine +CH$NAME: 2-piperazin-1-ylethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H15N3 +CH$EXACT_MASS: 129.12659748 +CH$SMILES: NCCN1CCNCC1 +CH$IUPAC: InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2 +CH$LINK: CAS 140-31-8 +CH$LINK: PUBCHEM CID:8795 +CH$LINK: INCHIKEY IMUDHTPIFIBORV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8465 +CH$LINK: COMPTOX DTXSID2021997 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.460 min +MS$FOCUSED_ION: BASE_PEAK 202.1801 +MS$FOCUSED_ION: PRECURSOR_M/Z 130.1339 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3579541.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-1900000000-3faeb126ccef548fc4ba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -2.21 + 58.065 C3H8N+ 1 58.0651 -1.99 + 70.0652 C4H8N+ 1 70.0651 0.56 + 84.0683 C4H8N2+ 1 84.0682 1.3 + 84.0809 C5H10N+ 1 84.0808 1.54 + 87.0918 C4H11N2+ 1 87.0917 1.71 + 113.1075 C6H13N2+ 1 113.1073 1.72 + 130.1341 C6H16N3+ 1 130.1339 1.51 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 56.0494 8165.3 19 + 58.065 7030.7 17 + 70.0652 5021.1 12 + 84.0683 6053.9 14 + 84.0809 24161.2 58 + 87.0918 15464.1 37 + 113.1075 410342.2 999 + 130.1341 93273.8 227 +// diff --git a/UFZ/MSBNK-UFZ-WANA4054213166PH.txt b/UFZ/MSBNK-UFZ-WANA4054213166PH.txt new file mode 100644 index 00000000000..b629091c0e0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4054213166PH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA4054213166PH +RECORD_TITLE: 2-(Piperazin-1-yl)ethanamine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-(Piperazin-1-yl)ethanamine +CH$NAME: N-(2-Aminoethyl)piperazine +CH$NAME: 2-piperazin-1-ylethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H15N3 +CH$EXACT_MASS: 129.12659748 +CH$SMILES: NCCN1CCNCC1 +CH$IUPAC: InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2 +CH$LINK: CAS 140-31-8 +CH$LINK: PUBCHEM CID:8795 +CH$LINK: INCHIKEY IMUDHTPIFIBORV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8465 +CH$LINK: COMPTOX DTXSID2021997 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.471 min +MS$FOCUSED_ION: BASE_PEAK 202.1802 +MS$FOCUSED_ION: PRECURSOR_M/Z 130.1339 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3260831.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-2900000000-75a5f8aabf41745fb780 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.55 + 58.0651 C3H8N+ 1 58.0651 -1.29 + 68.0494 C4H6N+ 1 68.0495 -0.88 + 70.0652 C4H8N+ 1 70.0651 0.77 + 72.0808 C4H10N+ 1 72.0808 -0.01 + 84.0684 C4H8N2+ 1 84.0682 2.7 + 84.081 C5H10N+ 1 84.0808 2.12 + 87.0919 C4H11N2+ 1 87.0917 2.42 + 98.0841 C5H10N2+ 1 98.0838 2.89 + 113.1076 C6H13N2+ 1 113.1073 2.41 + 130.1342 C6H16N3+ 1 130.1339 2.34 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 56.0494 29837.9 42 + 58.0651 20220.1 28 + 68.0494 1791.4 2 + 70.0652 30311.9 43 + 72.0808 1943.6 2 + 84.0684 20209 28 + 84.081 92569.3 131 + 87.0919 32798.1 46 + 98.0841 5113.6 7 + 113.1076 703303.7 999 + 130.1342 76513.9 108 +// diff --git a/UFZ/MSBNK-UFZ-WANA4054237762PH.txt b/UFZ/MSBNK-UFZ-WANA4054237762PH.txt new file mode 100644 index 00000000000..bf0e7cfb151 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4054237762PH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA4054237762PH +RECORD_TITLE: 2-(Piperazin-1-yl)ethanamine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-(Piperazin-1-yl)ethanamine +CH$NAME: N-(2-Aminoethyl)piperazine +CH$NAME: 2-piperazin-1-ylethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H15N3 +CH$EXACT_MASS: 129.12659748 +CH$SMILES: NCCN1CCNCC1 +CH$IUPAC: InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2 +CH$LINK: CAS 140-31-8 +CH$LINK: PUBCHEM CID:8795 +CH$LINK: INCHIKEY IMUDHTPIFIBORV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8465 +CH$LINK: COMPTOX DTXSID2021997 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.471 min +MS$FOCUSED_ION: BASE_PEAK 202.1802 +MS$FOCUSED_ION: PRECURSOR_M/Z 130.1339 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3260831.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-4900000000-ff9ef8dc141d7ff81ae7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0494 C3H6N+ 1 56.0495 -1.75 + 58.065 C3H8N+ 1 58.0651 -1.55 + 68.0495 C4H6N+ 1 68.0495 -0.32 + 70.0652 C4H8N+ 1 70.0651 0.66 + 72.0808 C4H10N+ 1 72.0808 0.09 + 84.0684 C4H8N2+ 1 84.0682 2.51 + 84.0809 C5H10N+ 1 84.0808 1.93 + 87.0919 C4H11N2+ 1 87.0917 2.25 + 98.0841 C5H10N2+ 1 98.0838 2.74 + 113.1076 C6H13N2+ 1 113.1073 2.28 + 130.1341 C6H16N3+ 1 130.1339 1.99 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 56.0494 32696.9 78 + 58.065 19583.2 46 + 68.0495 1426.8 3 + 70.0652 40507.5 96 + 72.0808 2639 6 + 84.0684 19229.8 45 + 84.0809 92213.2 220 + 87.0919 27563.6 65 + 98.0841 5854.5 13 + 113.1076 418627.6 999 + 130.1341 20328.4 48 +// diff --git a/UFZ/MSBNK-UFZ-WANA405425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA405425AF82PH.txt new file mode 100644 index 00000000000..cd80435f7fa --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA405425AF82PH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA405425AF82PH +RECORD_TITLE: 2-(Piperazin-1-yl)ethanamine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 2-(Piperazin-1-yl)ethanamine +CH$NAME: N-(2-Aminoethyl)piperazine +CH$NAME: 2-piperazin-1-ylethanamine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C6H15N3 +CH$EXACT_MASS: 129.12659748 +CH$SMILES: NCCN1CCNCC1 +CH$IUPAC: InChI=1S/C6H15N3/c7-1-4-9-5-2-8-3-6-9/h8H,1-7H2 +CH$LINK: CAS 140-31-8 +CH$LINK: PUBCHEM CID:8795 +CH$LINK: INCHIKEY IMUDHTPIFIBORV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8465 +CH$LINK: COMPTOX DTXSID2021997 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.471 min +MS$FOCUSED_ION: BASE_PEAK 202.1802 +MS$FOCUSED_ION: PRECURSOR_M/Z 130.1339 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3260831.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-9800000000-8dd9cca6d16b7b02bcb0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0493 C3H6N+ 1 56.0495 -2.57 + 58.065 C3H8N+ 1 58.0651 -2.27 + 68.0495 C4H6N+ 1 68.0495 0.35 + 70.0651 C4H8N+ 1 70.0651 -0.1 + 72.0807 C4H10N+ 1 72.0808 -0.75 + 84.0683 C4H8N2+ 1 84.0682 0.97 + 84.0809 C5H10N+ 1 84.0808 1.3 + 87.0918 C4H11N2+ 1 87.0917 1.46 + 98.084 C5H10N2+ 1 98.0838 1.26 + 113.1075 C6H13N2+ 1 113.1073 1.53 + 130.1339 C6H16N3+ 1 130.1339 0.23 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 56.0493 25695 147 + 58.065 13310.1 76 + 68.0495 2656.8 15 + 70.0651 36975.5 212 + 72.0807 2469 14 + 84.0683 14736 84 + 84.0809 71866.2 413 + 87.0918 17339.9 99 + 98.084 4264.5 24 + 113.1075 173824.7 999 + 130.1339 4373 25 +// diff --git a/UFZ/MSBNK-UFZ-WANA405501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA405501AD6CPH.txt new file mode 100644 index 00000000000..4ebea8f3bf0 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA405501AD6CPH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA405501AD6CPH +RECORD_TITLE: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine +CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H23NO2 +CH$EXACT_MASS: 201.172878976 +CH$SMILES: CC1(C)CC(O)CC(C)(C)N1CCO +CH$IUPAC: InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3 +CH$LINK: CAS 52722-86-8 +CH$LINK: CHEBI 182655 +CH$LINK: PUBCHEM CID:104301 +CH$LINK: INCHIKEY STEYNUVPFMIUOY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 94161 +CH$LINK: COMPTOX DTXSID4068795 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.552 min +MS$FOCUSED_ION: BASE_PEAK 202.1803 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.1802 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3089648.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-2329d333ab73f3a28543 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 102.0914 C5H12NO+ 1 102.0913 0.95 + 202.1803 C11H24NO2+ 1 202.1802 0.74 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 102.0914 1398.6 1 + 202.1803 873285.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA405503B085PH.txt b/UFZ/MSBNK-UFZ-WANA405503B085PH.txt new file mode 100644 index 00000000000..ef95eb9c800 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA405503B085PH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA405503B085PH +RECORD_TITLE: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine +CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H23NO2 +CH$EXACT_MASS: 201.172878976 +CH$SMILES: CC1(C)CC(O)CC(C)(C)N1CCO +CH$IUPAC: InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3 +CH$LINK: CAS 52722-86-8 +CH$LINK: CHEBI 182655 +CH$LINK: PUBCHEM CID:104301 +CH$LINK: INCHIKEY STEYNUVPFMIUOY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 94161 +CH$LINK: COMPTOX DTXSID4068795 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.552 min +MS$FOCUSED_ION: BASE_PEAK 202.1803 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.1802 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3089648.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-a30655196318fdf17ecd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0598 C2H8NO+ 1 62.06 -3.92 + 102.0915 C5H12NO+ 1 102.0913 1.92 + 202.1805 C11H24NO2+ 1 202.1802 1.64 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 62.0598 1006.2 1 + 102.0915 3971.1 5 + 202.1805 755815.4 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA405505070APH.txt b/UFZ/MSBNK-UFZ-WANA405505070APH.txt new file mode 100644 index 00000000000..da468b5de25 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA405505070APH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA405505070APH +RECORD_TITLE: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine +CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H23NO2 +CH$EXACT_MASS: 201.172878976 +CH$SMILES: CC1(C)CC(O)CC(C)(C)N1CCO +CH$IUPAC: InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3 +CH$LINK: CAS 52722-86-8 +CH$LINK: CHEBI 182655 +CH$LINK: PUBCHEM CID:104301 +CH$LINK: INCHIKEY STEYNUVPFMIUOY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 94161 +CH$LINK: COMPTOX DTXSID4068795 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.552 min +MS$FOCUSED_ION: BASE_PEAK 202.1803 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.1802 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3089648.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-2e0232b24af984b0e498 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.06 C2H8NO+ 1 62.06 -1.34 + 102.0916 C5H12NO+ 1 102.0913 2.14 + 123.1172 C9H15+ 1 123.1168 3.01 + 146.1181 C7H16NO2+ 1 146.1176 3.88 + 202.1805 C11H24NO2+ 1 202.1802 1.87 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 62.06 6054.4 10 + 102.0916 34638.4 57 + 123.1172 1478.4 2 + 146.1181 1535.1 2 + 202.1805 598825.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA405511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA405511C9CFPH.txt new file mode 100644 index 00000000000..b30519faab5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA405511C9CFPH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA405511C9CFPH +RECORD_TITLE: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine +CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H23NO2 +CH$EXACT_MASS: 201.172878976 +CH$SMILES: CC1(C)CC(O)CC(C)(C)N1CCO +CH$IUPAC: InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3 +CH$LINK: CAS 52722-86-8 +CH$LINK: CHEBI 182655 +CH$LINK: PUBCHEM CID:104301 +CH$LINK: INCHIKEY STEYNUVPFMIUOY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 94161 +CH$LINK: COMPTOX DTXSID4068795 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.541 min +MS$FOCUSED_ION: BASE_PEAK 202.1801 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.1802 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10806786 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0390000000-e35a85076fe53fb52740 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0697 C6H9+ 1 81.0699 -1.68 + 83.0853 C6H11+ 1 83.0855 -2.16 + 84.0806 C5H10N+ 1 84.0808 -2.09 + 85.0646 C5H9O+ 1 85.0648 -2.44 + 88.0756 C4H10NO+ 1 88.0757 -1.1 + 102.0911 C5H12NO+ 1 102.0913 -2.16 + 123.1166 C9H15+ 1 123.1168 -2.07 + 128.1069 C7H14NO+ 1 128.107 -0.6 + 146.1173 C7H16NO2+ 1 146.1176 -1.86 + 184.1688 C11H22NO+ 1 184.1696 -4.43 + 202.1798 C11H24NO2+ 1 202.1802 -1.84 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 81.0697 4560.6 2 + 83.0853 5205.9 2 + 84.0806 7500.1 4 + 85.0646 28933.3 16 + 88.0756 4192.1 2 + 102.0911 565604.6 323 + 123.1166 42309 24 + 128.1069 2501.9 1 + 146.1173 25185.1 14 + 184.1688 2395.5 1 + 202.1798 1748626.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA405513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA405513D9F1PH.txt new file mode 100644 index 00000000000..805dd6595e2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA405513D9F1PH.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-UFZ-WANA405513D9F1PH +RECORD_TITLE: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine +CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H23NO2 +CH$EXACT_MASS: 201.172878976 +CH$SMILES: CC1(C)CC(O)CC(C)(C)N1CCO +CH$IUPAC: InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3 +CH$LINK: CAS 52722-86-8 +CH$LINK: CHEBI 182655 +CH$LINK: PUBCHEM CID:104301 +CH$LINK: INCHIKEY STEYNUVPFMIUOY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 94161 +CH$LINK: COMPTOX DTXSID4068795 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.541 min +MS$FOCUSED_ION: BASE_PEAK 202.1801 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.1802 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10806786 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-1970000000-8d1a9505863f02354b03 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0539 C5H7+ 1 67.0542 -4.18 + 81.0697 C6H9+ 1 81.0699 -2.43 + 83.0853 C6H11+ 1 83.0855 -2.34 + 84.0806 C5H10N+ 1 84.0808 -2.36 + 85.0646 C5H9O+ 1 85.0648 -2.44 + 88.0755 C4H10NO+ 1 88.0757 -1.79 + 90.0547 C3H8NO2+ 1 90.055 -2.85 + 95.0855 C7H11+ 1 95.0855 -0.42 + 102.0911 C5H12NO+ 1 102.0913 -2.31 + 123.1166 C9H15+ 1 123.1168 -2.19 + 128.1069 C7H14NO+ 1 128.107 -1.07 + 146.1173 C7H16NO2+ 1 146.1176 -1.86 + 184.1697 C11H22NO+ 1 184.1696 0.37 + 202.1798 C11H24NO2+ 1 202.1802 -1.77 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 67.0539 6569.6 7 + 81.0697 12163.1 14 + 83.0853 11095.7 13 + 84.0806 11593.9 14 + 85.0646 85257.2 102 + 88.0755 7943.7 9 + 90.0547 1456.3 1 + 95.0855 1256.6 1 + 102.0911 827207.1 999 + 123.1166 69143.3 83 + 128.1069 7649 9 + 146.1173 25442.7 30 + 184.1697 3590.7 4 + 202.1798 790143.5 954 +// diff --git a/UFZ/MSBNK-UFZ-WANA4055155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4055155BE0PH.txt new file mode 100644 index 00000000000..cc40034bce2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4055155BE0PH.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-UFZ-WANA4055155BE0PH +RECORD_TITLE: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine +CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H23NO2 +CH$EXACT_MASS: 201.172878976 +CH$SMILES: CC1(C)CC(O)CC(C)(C)N1CCO +CH$IUPAC: InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3 +CH$LINK: CAS 52722-86-8 +CH$LINK: CHEBI 182655 +CH$LINK: PUBCHEM CID:104301 +CH$LINK: INCHIKEY STEYNUVPFMIUOY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 94161 +CH$LINK: COMPTOX DTXSID4068795 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.541 min +MS$FOCUSED_ION: BASE_PEAK 202.1801 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.1802 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10806786 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-4920000000-8ab78918a120fe8b7725 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.054 C4H7+ 1 55.0542 -4.85 + 58.065 C3H8N+ 1 58.0651 -2.51 + 59.049 C3H7O+ 1 59.0491 -2.53 + 62.0599 C2H8NO+ 1 62.06 -2.71 + 67.0541 C5H7+ 1 67.0542 -1.91 + 79.0539 C6H7+ 1 79.0542 -3.99 + 81.0699 C6H9+ 1 81.0699 0.01 + 83.0856 C6H11+ 1 83.0855 0.41 + 84.0808 C5H10N+ 1 84.0808 0.18 + 85.0648 C5H9O+ 1 85.0648 0.25 + 88.0758 C4H10NO+ 1 88.0757 0.98 + 90.0548 C3H8NO2+ 1 90.055 -1.75 + 95.0856 C7H11+ 1 95.0855 0.38 + 102.0914 C5H12NO+ 1 102.0913 0.31 + 123.1169 C9H15+ 1 123.1168 0.41 + 128.1071 C7H14NO+ 1 128.107 0.95 + 146.1176 C7H16NO2+ 1 146.1176 0.02 + 184.1698 C11H22NO+ 1 184.1696 1.2 + 202.1802 C11H24NO2+ 1 202.1802 0.42 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 55.054 2832.6 3 + 58.065 2099.9 2 + 59.049 5650.1 7 + 62.0599 203853 264 + 67.0541 11141.5 14 + 79.0539 1495.7 1 + 81.0699 24424.4 31 + 83.0856 13859.5 17 + 84.0808 18547.3 24 + 85.0648 120892.3 156 + 88.0758 7957 10 + 90.0548 1765.5 2 + 95.0856 3354.2 4 + 102.0914 769610.8 999 + 123.1169 56325.1 73 + 128.1071 7365.9 9 + 146.1176 14048.2 18 + 184.1698 3248.8 4 + 202.1802 201027.6 260 +// diff --git a/UFZ/MSBNK-UFZ-WANA4055213166PH.txt b/UFZ/MSBNK-UFZ-WANA4055213166PH.txt new file mode 100644 index 00000000000..5802e28897b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4055213166PH.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-UFZ-WANA4055213166PH +RECORD_TITLE: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine +CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H23NO2 +CH$EXACT_MASS: 201.172878976 +CH$SMILES: CC1(C)CC(O)CC(C)(C)N1CCO +CH$IUPAC: InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3 +CH$LINK: CAS 52722-86-8 +CH$LINK: CHEBI 182655 +CH$LINK: PUBCHEM CID:104301 +CH$LINK: INCHIKEY STEYNUVPFMIUOY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 94161 +CH$LINK: COMPTOX DTXSID4068795 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.552 min +MS$FOCUSED_ION: BASE_PEAK 202.1802 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.1802 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8971067 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-3900000000-4c9d5f77149f799c9dd2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0539 C5H7+ 1 67.0542 -4.18 + 70.0651 C4H8N+ 1 70.0651 -0.65 + 72.0442 C3H6NO+ 1 72.0444 -2.65 + 81.0697 C6H9+ 1 81.0699 -2.48 + 83.0854 C6H11+ 1 83.0855 -1.94 + 84.0806 C5H10N+ 1 84.0808 -2.24 + 85.0646 C5H9O+ 1 85.0648 -2.5 + 88.0755 C4H10NO+ 1 88.0757 -2.31 + 95.0853 C7H11+ 1 95.0855 -1.94 + 102.0911 C5H12NO+ 1 102.0913 -2.33 + 123.1166 C9H15+ 1 123.1168 -2.12 + 128.1067 C7H14NO+ 1 128.107 -1.89 + 146.1172 C7H16NO2+ 1 146.1176 -2.47 + 184.1692 C11H22NO+ 1 184.1696 -2.03 + 202.1798 C11H24NO2+ 1 202.1802 -1.86 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 67.0539 21535.9 21 + 70.0651 1363.6 1 + 72.0442 3925.1 3 + 81.0697 58798.6 58 + 83.0854 20823.8 20 + 84.0806 58319 57 + 85.0646 215071.7 212 + 88.0755 11629.4 11 + 95.0853 8182.5 8 + 102.0911 1009244.4 999 + 123.1166 68610.9 67 + 128.1067 10664.5 10 + 146.1172 8731.8 8 + 184.1692 2501.4 2 + 202.1798 73574.4 72 +// diff --git a/UFZ/MSBNK-UFZ-WANA4055237762PH.txt b/UFZ/MSBNK-UFZ-WANA4055237762PH.txt new file mode 100644 index 00000000000..8065d9634c1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4055237762PH.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-UFZ-WANA4055237762PH +RECORD_TITLE: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine +CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H23NO2 +CH$EXACT_MASS: 201.172878976 +CH$SMILES: CC1(C)CC(O)CC(C)(C)N1CCO +CH$IUPAC: InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3 +CH$LINK: CAS 52722-86-8 +CH$LINK: CHEBI 182655 +CH$LINK: PUBCHEM CID:104301 +CH$LINK: INCHIKEY STEYNUVPFMIUOY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 94161 +CH$LINK: COMPTOX DTXSID4068795 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.552 min +MS$FOCUSED_ION: BASE_PEAK 202.1802 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.1802 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8971067 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-7900000000-968b4648d33130ce60ce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0597 C2H8NO+ 1 62.06 -4.9 + 67.054 C5H7+ 1 67.0542 -3.95 + 69.0696 C5H9+ 1 69.0699 -4.17 + 70.065 C4H8N+ 1 70.0651 -2.28 + 72.0441 C3H6NO+ 1 72.0444 -3.81 + 79.0541 C6H7+ 1 79.0542 -2 + 81.0697 C6H9+ 1 81.0699 -2.1 + 83.0854 C6H11+ 1 83.0855 -1.66 + 84.0806 C5H10N+ 1 84.0808 -1.79 + 85.0646 C5H9O+ 1 85.0648 -2.14 + 88.0755 C4H10NO+ 1 88.0757 -1.62 + 95.0854 C7H11+ 1 95.0855 -0.98 + 102.0911 C5H12NO+ 1 102.0913 -1.89 + 123.1166 C9H15+ 1 123.1168 -1.62 + 128.1069 C7H14NO+ 1 128.107 -0.81 + 146.1173 C7H16NO2+ 1 146.1176 -1.74 + 202.1798 C11H24NO2+ 1 202.1802 -1.7 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 62.0597 195679.1 275 + 67.054 20263 28 + 69.0696 2307 3 + 70.065 2577.2 3 + 72.0441 4049.9 5 + 79.0541 2180.4 3 + 81.0697 59098.2 83 + 83.0854 14740.5 20 + 84.0806 98457.7 138 + 85.0646 199555.2 281 + 88.0755 7389.7 10 + 95.0854 8298.9 11 + 102.0911 708403.4 999 + 123.1166 28453 40 + 128.1069 7067.1 9 + 146.1173 1988.7 2 + 202.1798 10069.9 14 +// diff --git a/UFZ/MSBNK-UFZ-WANA405525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA405525AF82PH.txt new file mode 100644 index 00000000000..750d6d3b942 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA405525AF82PH.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-UFZ-WANA405525AF82PH +RECORD_TITLE: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine +CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H23NO2 +CH$EXACT_MASS: 201.172878976 +CH$SMILES: CC1(C)CC(O)CC(C)(C)N1CCO +CH$IUPAC: InChI=1S/C11H23NO2/c1-10(2)7-9(14)8-11(3,4)12(10)5-6-13/h9,13-14H,5-8H2,1-4H3 +CH$LINK: CAS 52722-86-8 +CH$LINK: CHEBI 182655 +CH$LINK: PUBCHEM CID:104301 +CH$LINK: INCHIKEY STEYNUVPFMIUOY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 94161 +CH$LINK: COMPTOX DTXSID4068795 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.552 min +MS$FOCUSED_ION: BASE_PEAK 202.1802 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.1802 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8971067 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-9700000000-087b5eaf23f79dc93f01 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.065 C3H8N+ 1 58.0651 -2.93 + 62.0599 C2H8NO+ 1 62.06 -2.38 + 67.0541 C5H7+ 1 67.0542 -1.45 + 69.0698 C5H9+ 1 69.0699 -0.97 + 70.0649 C4H8N+ 1 70.0651 -2.71 + 72.0443 C3H6NO+ 1 72.0444 -1.27 + 79.0543 C6H7+ 1 79.0542 1.48 + 81.0699 C6H9+ 1 81.0699 0.44 + 83.0856 C6H11+ 1 83.0855 0.54 + 84.0808 C5H10N+ 1 84.0808 0.57 + 85.0648 C5H9O+ 1 85.0648 0.28 + 88.0757 C4H10NO+ 1 88.0757 0.37 + 95.0855 C7H11+ 1 95.0855 -0.02 + 102.0914 C5H12NO+ 1 102.0913 0.58 + 123.1169 C9H15+ 1 123.1168 0.98 + 128.1073 C7H14NO+ 1 128.107 2.04 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 58.065 24337.4 53 + 62.0599 129954.8 285 + 67.0541 20822.3 45 + 69.0698 1760.4 3 + 70.0649 2376.8 5 + 72.0443 2554.4 5 + 79.0543 4054.9 8 + 81.0699 48644.4 106 + 83.0856 7897.6 17 + 84.0808 129183.7 283 + 85.0648 162745.1 357 + 88.0757 5098.9 11 + 95.0855 6221.9 13 + 102.0914 454454.7 999 + 123.1169 9793.9 21 + 128.1073 2443.9 5 +// diff --git a/UFZ/MSBNK-UFZ-WANA406611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA406611C9CFPH.txt new file mode 100644 index 00000000000..b469cde4ad5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA406611C9CFPH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA406611C9CFPH +RECORD_TITLE: Tripropyl phosphate; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tripropyl phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H21O4P +CH$EXACT_MASS: 224.117745782 +CH$SMILES: CCCOP(=O)(OCCC)OCCC +CH$IUPAC: InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3 +CH$LINK: CAS 513-08-6 +CH$LINK: PUBCHEM CID:10546 +CH$LINK: INCHIKEY RXPQRKFMDQNODS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10106 +CH$LINK: COMPTOX DTXSID4052712 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.095 min +MS$FOCUSED_ION: BASE_PEAK 194.1181 +MS$FOCUSED_ION: PRECURSOR_M/Z 225.125 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19871046 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-a07faf1ed537f32cad8f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.9737 H2O3P+ 1 80.9736 1.55 + 98.9841 H4O4P+ 1 98.9842 -0.42 + 141.0311 C3H10O4P+ 1 141.0311 -0.36 + 183.0782 C6H16O4P+ 1 183.0781 0.44 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 80.9737 1697.2 1 + 98.9841 1679009 999 + 141.0311 49103.1 29 + 183.0782 6020.5 3 +// diff --git a/UFZ/MSBNK-UFZ-WANA406613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA406613D9F1PH.txt new file mode 100644 index 00000000000..9957f26b46b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA406613D9F1PH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA406613D9F1PH +RECORD_TITLE: Tripropyl phosphate; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tripropyl phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H21O4P +CH$EXACT_MASS: 224.117745782 +CH$SMILES: CCCOP(=O)(OCCC)OCCC +CH$IUPAC: InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3 +CH$LINK: CAS 513-08-6 +CH$LINK: PUBCHEM CID:10546 +CH$LINK: INCHIKEY RXPQRKFMDQNODS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10106 +CH$LINK: COMPTOX DTXSID4052712 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.095 min +MS$FOCUSED_ION: BASE_PEAK 194.1181 +MS$FOCUSED_ION: PRECURSOR_M/Z 225.125 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19871046 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-a5782c9c3e7f0244d198 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9845 H4O4P+ 1 98.9842 2.98 + 141.0316 C3H10O4P+ 1 141.0311 3.31 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 98.9845 1402756.9 999 + 141.0316 8971.3 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA4066155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4066155BE0PH.txt new file mode 100644 index 00000000000..a423431fd7c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4066155BE0PH.txt @@ -0,0 +1,45 @@ +ACCESSION: MSBNK-UFZ-WANA4066155BE0PH +RECORD_TITLE: Tripropyl phosphate; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Tripropyl phosphate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H21O4P +CH$EXACT_MASS: 224.117745782 +CH$SMILES: CCCOP(=O)(OCCC)OCCC +CH$IUPAC: InChI=1S/C9H21O4P/c1-4-7-11-14(10,12-8-5-2)13-9-6-3/h4-9H2,1-3H3 +CH$LINK: CAS 513-08-6 +CH$LINK: PUBCHEM CID:10546 +CH$LINK: INCHIKEY RXPQRKFMDQNODS-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10106 +CH$LINK: COMPTOX DTXSID4052712 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-240 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.095 min +MS$FOCUSED_ION: BASE_PEAK 194.1181 +MS$FOCUSED_ION: PRECURSOR_M/Z 225.125 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19871046 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-9000000000-db88bd5cca88409f7224 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.9845 H4O4P+ 1 98.9842 3.59 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 98.9845 1138009.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA408301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA408301AD6CPH.txt new file mode 100644 index 00000000000..a03c05ca9f3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA408301AD6CPH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA408301AD6CPH +RECORD_TITLE: Prochloraz BTS40348; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prochloraz BTS40348 +CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine +CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H14Cl3NO +CH$EXACT_MASS: 281.014097108 +CH$SMILES: CCCNCCOC1=C(Cl)C=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C11H14Cl3NO/c1-2-3-15-4-5-16-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3 +CH$LINK: CAS 67747-01-7 +CH$LINK: PUBCHEM CID:3842173 +CH$LINK: INCHIKEY CLFQSOIBYICELN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3067696 +CH$LINK: COMPTOX DTXSID90891606 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.524 min +MS$FOCUSED_ION: BASE_PEAK 282.0227 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.0214 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27517956 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0090000000-88281d28316b9033885d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 282.0215 C11H15Cl3NO+ 1 282.0214 0.62 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 282.0215 1262087.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA408303B085PH.txt b/UFZ/MSBNK-UFZ-WANA408303B085PH.txt new file mode 100644 index 00000000000..31f8a0a77df --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA408303B085PH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA408303B085PH +RECORD_TITLE: Prochloraz BTS40348; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prochloraz BTS40348 +CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine +CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H14Cl3NO +CH$EXACT_MASS: 281.014097108 +CH$SMILES: CCCNCCOC1=C(Cl)C=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C11H14Cl3NO/c1-2-3-15-4-5-16-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3 +CH$LINK: CAS 67747-01-7 +CH$LINK: PUBCHEM CID:3842173 +CH$LINK: INCHIKEY CLFQSOIBYICELN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3067696 +CH$LINK: COMPTOX DTXSID90891606 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.524 min +MS$FOCUSED_ION: BASE_PEAK 282.0227 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.0214 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27517956 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0090000000-f39289e52074a8323aa3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0805 C4H10N+ 1 72.0808 -4.29 + 86.0964 C5H12N+ 1 86.0964 -0.37 + 282.0214 C11H15Cl3NO+ 1 282.0214 0.08 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 72.0805 6823.9 3 + 86.0964 67566.2 30 + 282.0214 2196910.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA408305070APH.txt b/UFZ/MSBNK-UFZ-WANA408305070APH.txt new file mode 100644 index 00000000000..1e104ccf3a6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA408305070APH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA408305070APH +RECORD_TITLE: Prochloraz BTS40348; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prochloraz BTS40348 +CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine +CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H14Cl3NO +CH$EXACT_MASS: 281.014097108 +CH$SMILES: CCCNCCOC1=C(Cl)C=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C11H14Cl3NO/c1-2-3-15-4-5-16-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3 +CH$LINK: CAS 67747-01-7 +CH$LINK: PUBCHEM CID:3842173 +CH$LINK: INCHIKEY CLFQSOIBYICELN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3067696 +CH$LINK: COMPTOX DTXSID90891606 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.524 min +MS$FOCUSED_ION: BASE_PEAK 282.0227 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.0214 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27517956 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-3090000000-8c44d79bef15d82df676 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0806 C4H10N+ 1 72.0808 -1.96 + 86.0964 C5H12N+ 1 86.0964 -0.37 + 222.9477 C8H6Cl3O+ 1 222.9479 -0.93 + 239.9743 C8H9Cl3NO+ 1 239.9744 -0.59 + 282.0215 C11H15Cl3NO+ 1 282.0214 0.3 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 72.0806 44514.7 47 + 86.0964 316703.9 336 + 222.9477 5473 5 + 239.9743 13855.2 14 + 282.0215 939856.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA408311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA408311C9CFPH.txt new file mode 100644 index 00000000000..53977be6656 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA408311C9CFPH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA408311C9CFPH +RECORD_TITLE: Prochloraz BTS40348; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prochloraz BTS40348 +CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine +CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H14Cl3NO +CH$EXACT_MASS: 281.014097108 +CH$SMILES: CCCNCCOC1=C(Cl)C=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C11H14Cl3NO/c1-2-3-15-4-5-16-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3 +CH$LINK: CAS 67747-01-7 +CH$LINK: PUBCHEM CID:3842173 +CH$LINK: INCHIKEY CLFQSOIBYICELN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3067696 +CH$LINK: COMPTOX DTXSID90891606 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.514 min +MS$FOCUSED_ION: BASE_PEAK 282.023 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.0214 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27179418 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0019-9050000000-5ebe559d5e32fca3be7a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0649 C3H8N+ 1 58.0651 -3.1 + 59.0728 C3H9N+ 1 59.073 -3.01 + 72.0807 C4H10N+ 1 72.0808 -0.84 + 86.0965 C5H12N+ 1 86.0964 0.63 + 222.948 C8H6Cl3O+ 1 222.9479 0.75 + 239.9748 C8H9Cl3NO+ 1 239.9744 1.53 + 282.0217 C11H15Cl3NO+ 1 282.0214 1.07 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 58.0649 369435 159 + 59.0728 35911.8 15 + 72.0807 350025.9 150 + 86.0965 2320584.5 999 + 222.948 80781.5 34 + 239.9748 74033.9 31 + 282.0217 1696065.6 730 +// diff --git a/UFZ/MSBNK-UFZ-WANA408313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA408313D9F1PH.txt new file mode 100644 index 00000000000..5ff562dd271 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA408313D9F1PH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA408313D9F1PH +RECORD_TITLE: Prochloraz BTS40348; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prochloraz BTS40348 +CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine +CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H14Cl3NO +CH$EXACT_MASS: 281.014097108 +CH$SMILES: CCCNCCOC1=C(Cl)C=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C11H14Cl3NO/c1-2-3-15-4-5-16-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3 +CH$LINK: CAS 67747-01-7 +CH$LINK: PUBCHEM CID:3842173 +CH$LINK: INCHIKEY CLFQSOIBYICELN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3067696 +CH$LINK: COMPTOX DTXSID90891606 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.514 min +MS$FOCUSED_ION: BASE_PEAK 282.023 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.0214 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27179418 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-9010000000-9bb0d35a706427c6b47f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0649 C3H8N+ 1 58.0651 -3.24 + 59.0728 C3H9N+ 1 59.073 -3.14 + 72.0807 C4H10N+ 1 72.0808 -0.53 + 86.0965 C5H12N+ 1 86.0964 0.46 + 187.9795 C5H9Cl3N+ 2 187.9795 -0.03 + 194.9169 C6H2Cl3O+ 1 194.9166 1.71 + 222.9481 C8H6Cl3O+ 1 222.9479 1.23 + 239.9739 C8H9Cl3NO+ 1 239.9744 -2.35 + 282.0216 C11H15Cl3NO+ 1 282.0214 0.74 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 58.0649 132078.6 219 + 59.0728 25460.9 42 + 72.0807 95632.7 158 + 86.0965 601426.2 999 + 187.9795 6906 11 + 194.9169 10836.9 18 + 222.9481 32024.9 53 + 239.9739 6640.1 11 + 282.0216 97338.7 161 +// diff --git a/UFZ/MSBNK-UFZ-WANA4083155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4083155BE0PH.txt new file mode 100644 index 00000000000..452f54ed9b5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4083155BE0PH.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UFZ-WANA4083155BE0PH +RECORD_TITLE: Prochloraz BTS40348; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prochloraz BTS40348 +CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine +CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H14Cl3NO +CH$EXACT_MASS: 281.014097108 +CH$SMILES: CCCNCCOC1=C(Cl)C=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C11H14Cl3NO/c1-2-3-15-4-5-16-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3 +CH$LINK: CAS 67747-01-7 +CH$LINK: PUBCHEM CID:3842173 +CH$LINK: INCHIKEY CLFQSOIBYICELN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3067696 +CH$LINK: COMPTOX DTXSID90891606 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.514 min +MS$FOCUSED_ION: BASE_PEAK 282.023 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.0214 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27179418 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-9000000000-47c6d6eab6797535d0c7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0649 C3H8N+ 1 58.0651 -3.43 + 59.0727 C3H9N+ 1 59.073 -3.79 + 72.0807 C4H10N+ 1 72.0808 -1.05 + 86.0964 C5H12N+ 1 86.0964 0.28 + 187.9801 C5H9Cl3N+ 1 187.9795 2.89 + 194.9167 C6H2Cl3O+ 1 194.9166 0.54 + 222.948 C8H6Cl3O+ 1 222.9479 0.47 + 282.0216 C11H15Cl3NO+ 1 282.0214 0.96 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 58.0649 68592.9 381 + 59.0727 14880.4 82 + 72.0807 38615.6 214 + 86.0964 179789.8 999 + 187.9801 6041.5 33 + 194.9167 14910.2 82 + 222.948 9810.6 54 + 282.0216 7178.8 39 +// diff --git a/UFZ/MSBNK-UFZ-WANA4083213166PH.txt b/UFZ/MSBNK-UFZ-WANA4083213166PH.txt new file mode 100644 index 00000000000..4fe486b9e9d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4083213166PH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA4083213166PH +RECORD_TITLE: Prochloraz BTS40348; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prochloraz BTS40348 +CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine +CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H14Cl3NO +CH$EXACT_MASS: 281.014097108 +CH$SMILES: CCCNCCOC1=C(Cl)C=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C11H14Cl3NO/c1-2-3-15-4-5-16-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3 +CH$LINK: CAS 67747-01-7 +CH$LINK: PUBCHEM CID:3842173 +CH$LINK: INCHIKEY CLFQSOIBYICELN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3067696 +CH$LINK: COMPTOX DTXSID90891606 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.497 min +MS$FOCUSED_ION: BASE_PEAK 282.0228 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.0214 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33145954 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052r-9300000000-d887a3018faa95b76013 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0649 C3H8N+ 1 58.0651 -3.91 + 59.0727 C3H9N+ 1 59.073 -3.88 + 72.0806 C4H10N+ 1 72.0808 -2.02 + 86.0964 C5H12N+ 1 86.0964 -0.33 + 132.9605 C5H3Cl2+ 1 132.9606 -1.24 + 158.9764 C7H5Cl2+ 1 158.9763 1.03 + 161.9634 C6H4Cl2O+ 2 161.9634 0.03 + 166.9218 C5H2Cl3+ 1 166.9217 1.04 + 187.9785 C8H6Cl2O+ 1 187.979 -2.82 + 194.9165 C6H2Cl3O+ 1 194.9166 -0.15 + 196.932 C6H4Cl3O+ 1 196.9322 -0.91 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 58.0649 116437.2 708 + 59.0727 17685 107 + 72.0806 42500.9 258 + 86.0964 164151.7 999 + 132.9605 9642.1 58 + 158.9764 20241.8 123 + 161.9634 19966.7 121 + 166.9218 20431.1 124 + 187.9785 9546.1 58 + 194.9165 27804.4 169 + 196.932 18517.8 112 +// diff --git a/UFZ/MSBNK-UFZ-WANA4083237762PH.txt b/UFZ/MSBNK-UFZ-WANA4083237762PH.txt new file mode 100644 index 00000000000..e182661c061 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4083237762PH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA4083237762PH +RECORD_TITLE: Prochloraz BTS40348; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prochloraz BTS40348 +CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine +CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H14Cl3NO +CH$EXACT_MASS: 281.014097108 +CH$SMILES: CCCNCCOC1=C(Cl)C=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C11H14Cl3NO/c1-2-3-15-4-5-16-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3 +CH$LINK: CAS 67747-01-7 +CH$LINK: PUBCHEM CID:3842173 +CH$LINK: INCHIKEY CLFQSOIBYICELN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3067696 +CH$LINK: COMPTOX DTXSID90891606 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.497 min +MS$FOCUSED_ION: BASE_PEAK 282.0228 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.0214 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33145954 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4r-9600000000-e75a568d7d4170ead9b8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0649 C3H8N+ 1 58.0651 -3.91 + 59.0728 C3H9N+ 1 59.073 -1.94 + 72.0807 C4H10N+ 1 72.0808 -0.43 + 86.0964 C5H12N+ 1 86.0964 -0.5 + 132.9607 C5H3Cl2+ 1 132.9606 0.71 + 158.976 C7H5Cl2+ 1 158.9763 -1.85 + 161.9636 C6H4Cl2O+ 2 161.9634 1.45 + 166.9216 C5H2Cl3+ 1 166.9217 -0.24 + 169.0055 C5H9Cl2NO+ 1 169.0056 -0.55 + 194.917 C6H2Cl3O+ 1 194.9166 2.35 + 196.9322 C6H4Cl3O+ 1 196.9322 -0.37 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 58.0649 72827 999 + 59.0728 8012.5 109 + 72.0807 27241.8 373 + 86.0964 63574.6 872 + 132.9607 9740.6 133 + 158.976 15425.1 211 + 161.9636 25351.5 347 + 166.9216 41625.3 570 + 169.0055 6181.4 84 + 194.917 15746 215 + 196.9322 7823.9 107 +// diff --git a/UFZ/MSBNK-UFZ-WANA408325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA408325AF82PH.txt new file mode 100644 index 00000000000..d46d9ea664f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA408325AF82PH.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UFZ-WANA408325AF82PH +RECORD_TITLE: Prochloraz BTS40348; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Prochloraz BTS40348 +CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine +CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C11H14Cl3NO +CH$EXACT_MASS: 281.014097108 +CH$SMILES: CCCNCCOC1=C(Cl)C=C(Cl)C=C1Cl +CH$IUPAC: InChI=1S/C11H14Cl3NO/c1-2-3-15-4-5-16-11-9(13)6-8(12)7-10(11)14/h6-7,15H,2-5H2,1H3 +CH$LINK: CAS 67747-01-7 +CH$LINK: PUBCHEM CID:3842173 +CH$LINK: INCHIKEY CLFQSOIBYICELN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3067696 +CH$LINK: COMPTOX DTXSID90891606 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-295 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.497 min +MS$FOCUSED_ION: BASE_PEAK 282.0228 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.0214 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33145954 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0aor-7900000000-439bfff2616000051ec6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0649 C3H8N+ 1 58.0651 -3.98 + 72.0806 C4H10N+ 1 72.0808 -2.76 + 86.0965 C5H12N+ 1 86.0964 0.92 + 132.9607 C5H3Cl2+ 1 132.9606 0.71 + 158.9762 C7H5Cl2+ 1 158.9763 -0.6 + 161.9633 C6H4Cl2O+ 2 161.9634 -0.53 + 166.9217 C5H2Cl3+ 1 166.9217 0.49 + 194.9168 C6H2Cl3O+ 1 194.9166 1.34 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 58.0649 56457.7 999 + 72.0806 8932.3 158 + 86.0965 27128 480 + 132.9607 19317.6 341 + 158.9762 11138.6 197 + 161.9633 23951.5 423 + 166.9217 53232 941 + 194.9168 5816.3 102 +// diff --git a/UFZ/MSBNK-UFZ-WANA408701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA408701AD6CPH.txt new file mode 100644 index 00000000000..284495dc718 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA408701AD6CPH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA408701AD6CPH +RECORD_TITLE: Metazachlor BH 479-9; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metazachlor BH 479-9 +CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H19N3O4S +CH$EXACT_MASS: 349.109627088 +CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(=O)CC(O)=O +CH$IUPAC: InChI=1S/C16H19N3O4S/c1-12-5-3-6-13(2)16(12)19(11-18-8-4-7-17-18)14(20)9-24(23)10-15(21)22/h3-8H,9-11H2,1-2H3,(H,21,22) +CH$LINK: PUBCHEM CID:139291839 +CH$LINK: INCHIKEY DYCHUHSHQIYFAI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71047190 +CH$LINK: COMPTOX DTXSID501017811 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.250 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 350.1169 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 920042.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0955000000-47c7e054936b8a70e1a3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0448 C3H5N2+ 1 69.0447 1.77 + 134.0971 C3H18O3S+ 2 134.0971 -0.44 + 264.0698 C13H14NO3S+ 1 264.0689 3.31 + 282.0804 C13H16NO4S+ 1 282.0795 3.52 + 350.1179 C16H20N3O4S+ 1 350.1169 2.96 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 69.0448 2311.4 24 + 134.0971 94939.8 999 + 264.0698 6821.7 71 + 282.0804 51666.7 543 + 350.1179 52847.6 556 +// diff --git a/UFZ/MSBNK-UFZ-WANA408703B085PH.txt b/UFZ/MSBNK-UFZ-WANA408703B085PH.txt new file mode 100644 index 00000000000..ae61e7c1ebb --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA408703B085PH.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-UFZ-WANA408703B085PH +RECORD_TITLE: Metazachlor BH 479-9; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metazachlor BH 479-9 +CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H19N3O4S +CH$EXACT_MASS: 349.109627088 +CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(=O)CC(O)=O +CH$IUPAC: InChI=1S/C16H19N3O4S/c1-12-5-3-6-13(2)16(12)19(11-18-8-4-7-17-18)14(20)9-24(23)10-15(21)22/h3-8H,9-11H2,1-2H3,(H,21,22) +CH$LINK: PUBCHEM CID:139291839 +CH$LINK: INCHIKEY DYCHUHSHQIYFAI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71047190 +CH$LINK: COMPTOX DTXSID501017811 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.250 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 350.1169 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 920042.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0910000000-f8fe75a337f38fdaa3ac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0447 C3H5N2+ 1 69.0447 0 + 134.0968 C3H18O3S+ 2 134.0971 -2.03 + 146.0967 C10H12N+ 2 146.0964 1.56 + 148.9907 C4H5O4S+ 1 148.9903 2.43 + 264.07 C13H14NO3S+ 1 264.0689 4.35 + 282.0801 C13H16NO4S+ 1 282.0795 2.33 + 350.1175 C16H20N3O4S+ 1 350.1169 1.66 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 69.0447 2496.3 3 + 134.0968 671800.1 999 + 146.0967 1443.7 2 + 148.9907 6824.3 10 + 264.07 6215.5 9 + 282.0801 93558.7 139 + 350.1175 5284.1 7 +// diff --git a/UFZ/MSBNK-UFZ-WANA408705070APH.txt b/UFZ/MSBNK-UFZ-WANA408705070APH.txt new file mode 100644 index 00000000000..b4e8c43ee9a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA408705070APH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA408705070APH +RECORD_TITLE: Metazachlor BH 479-9; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metazachlor BH 479-9 +CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H19N3O4S +CH$EXACT_MASS: 349.109627088 +CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(=O)CC(O)=O +CH$IUPAC: InChI=1S/C16H19N3O4S/c1-12-5-3-6-13(2)16(12)19(11-18-8-4-7-17-18)14(20)9-24(23)10-15(21)22/h3-8H,9-11H2,1-2H3,(H,21,22) +CH$LINK: PUBCHEM CID:139291839 +CH$LINK: INCHIKEY DYCHUHSHQIYFAI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71047190 +CH$LINK: COMPTOX DTXSID501017811 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.250 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 350.1169 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 920042.62 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-0a2cadfba7ba27ebd133 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0446 C3H5N2+ 1 69.0447 -1.76 + 134.0965 C3H18O3S+ 2 134.0971 -4.31 + 148.9904 C4H5O4S+ 1 148.9903 0.59 + 236.0751 C12H14NO2S+ 1 236.074 4.85 + 264.0694 C13H14NO3S+ 1 264.0689 1.92 + 282.0796 C13H16NO4S+ 1 282.0795 0.59 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 69.0446 2150 2 + 134.0965 860165.4 999 + 148.9904 32667.6 37 + 236.0751 1577.2 1 + 264.0694 1977.9 2 + 282.0796 9347.2 10 +// diff --git a/UFZ/MSBNK-UFZ-WANA408711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA408711C9CFPH.txt new file mode 100644 index 00000000000..293e45b4196 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA408711C9CFPH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA408711C9CFPH +RECORD_TITLE: Metazachlor BH 479-9; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metazachlor BH 479-9 +CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H19N3O4S +CH$EXACT_MASS: 349.109627088 +CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(=O)CC(O)=O +CH$IUPAC: InChI=1S/C16H19N3O4S/c1-12-5-3-6-13(2)16(12)19(11-18-8-4-7-17-18)14(20)9-24(23)10-15(21)22/h3-8H,9-11H2,1-2H3,(H,21,22) +CH$LINK: PUBCHEM CID:139291839 +CH$LINK: INCHIKEY DYCHUHSHQIYFAI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71047190 +CH$LINK: COMPTOX DTXSID501017811 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.253 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 350.1169 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1236185.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-a14e577a800f1716386f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 130.9804 C4H3O3S+ 1 130.9797 4.66 + 133.0894 C3H17O3S+ 1 133.0893 0.93 + 134.097 C3H18O3S+ 2 134.0971 -0.67 + 148.9909 C4H5O4S+ 1 148.9903 4.3 + 160.0765 C4H16O4S+ 2 160.0764 0.59 + 168.9989 C10H3NS+ 1 168.9981 4.65 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 130.9804 10952.2 14 + 133.0894 3393.7 4 + 134.097 766275.5 999 + 148.9909 42414.4 55 + 160.0765 1730.4 2 + 168.9989 1181.6 1 +// diff --git a/UFZ/MSBNK-UFZ-WANA408713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA408713D9F1PH.txt new file mode 100644 index 00000000000..a0b55f7ca48 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA408713D9F1PH.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-UFZ-WANA408713D9F1PH +RECORD_TITLE: Metazachlor BH 479-9; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metazachlor BH 479-9 +CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H19N3O4S +CH$EXACT_MASS: 349.109627088 +CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(=O)CC(O)=O +CH$IUPAC: InChI=1S/C16H19N3O4S/c1-12-5-3-6-13(2)16(12)19(11-18-8-4-7-17-18)14(20)9-24(23)10-15(21)22/h3-8H,9-11H2,1-2H3,(H,21,22) +CH$LINK: PUBCHEM CID:139291839 +CH$LINK: INCHIKEY DYCHUHSHQIYFAI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71047190 +CH$LINK: COMPTOX DTXSID501017811 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.253 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 350.1169 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1236185.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-38038ca78c6302a0846e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0447 C3H5N2+ 1 69.0447 -0.99 + 88.9693 C2HO2S+ 1 88.9692 1.37 + 105.07 C8H9+ 1 105.0699 1.53 + 106.9798 C2H3O3S+ 1 106.9797 0.32 + 130.9799 C4H3O3S+ 1 130.9797 1.51 + 132.081 C9H10N+ 2 132.0808 1.78 + 133.0888 C3H17O3S+ 2 133.0893 -3.77 + 134.0966 C9H12N+ 2 134.0964 0.96 + 146.0965 C10H12N+ 3 146.0964 0.3 + 148.9904 C4H5O4S+ 1 148.9903 0.92 + 160.0757 C10H10NO+ 3 160.0757 0.05 + 168.9973 C10H3NS+ 1 168.9981 -4.55 + 175.0994 C11H13NO+ 3 175.0992 1.27 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 69.0447 1402.2 1 + 88.9693 20246.4 22 + 105.07 3196.1 3 + 106.9798 2925.8 3 + 130.9799 12923.7 14 + 132.081 1942.3 2 + 133.0888 9574.3 10 + 134.0966 899579.7 999 + 146.0965 1223.2 1 + 148.9904 33459 37 + 160.0757 2248.5 2 + 168.9973 1116.9 1 + 175.0994 13123.4 14 +// diff --git a/UFZ/MSBNK-UFZ-WANA4087155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4087155BE0PH.txt new file mode 100644 index 00000000000..b66ac5c1ecf --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4087155BE0PH.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-UFZ-WANA4087155BE0PH +RECORD_TITLE: Metazachlor BH 479-9; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metazachlor BH 479-9 +CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H19N3O4S +CH$EXACT_MASS: 349.109627088 +CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(=O)CC(O)=O +CH$IUPAC: InChI=1S/C16H19N3O4S/c1-12-5-3-6-13(2)16(12)19(11-18-8-4-7-17-18)14(20)9-24(23)10-15(21)22/h3-8H,9-11H2,1-2H3,(H,21,22) +CH$LINK: PUBCHEM CID:139291839 +CH$LINK: INCHIKEY DYCHUHSHQIYFAI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71047190 +CH$LINK: COMPTOX DTXSID501017811 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.253 min +MS$FOCUSED_ION: BASE_PEAK 116.9863 +MS$FOCUSED_ION: PRECURSOR_M/Z 350.1169 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1236185.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-b4aebc58f7fc2e51de5b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0446 C3H5N2+ 1 69.0447 -1.54 + 88.9692 C2HO2S+ 1 88.9692 0.77 + 105.0699 C8H9+ 1 105.0699 0.66 + 106.9798 C2H3O3S+ 1 106.9797 0.96 + 130.9799 C4H3O3S+ 1 130.9797 1.16 + 132.0809 C9H10N+ 2 132.0808 0.97 + 133.0888 C3H17O3S+ 2 133.0893 -3.42 + 134.0965 C9H12N+ 2 134.0964 0.62 + 146.0964 C10H12N+ 2 146.0964 -0.32 + 148.9904 C4H5O4S+ 1 148.9903 0.41 + 160.076 C4H16O4S+ 2 160.0764 -2.08 + 168.9934 C5H3N3O2S+ 1 168.994 -3.96 + 175.0993 C11H13NO+ 3 175.0992 1.01 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 69.0446 1861.7 1 + 88.9692 40248.7 37 + 105.0699 12756.5 11 + 106.9798 3097.7 2 + 130.9799 13327.5 12 + 132.0809 6295.3 5 + 133.0888 10015.2 9 + 134.0965 1064135.1 999 + 146.0964 1808 1 + 148.9904 17604.8 16 + 160.076 4465.2 4 + 168.9934 2350.9 2 + 175.0993 12292.8 11 +// diff --git a/UFZ/MSBNK-UFZ-WANA4087213166PH.txt b/UFZ/MSBNK-UFZ-WANA4087213166PH.txt new file mode 100644 index 00000000000..796de980e5d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4087213166PH.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-UFZ-WANA4087213166PH +RECORD_TITLE: Metazachlor BH 479-9; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metazachlor BH 479-9 +CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H19N3O4S +CH$EXACT_MASS: 349.109627088 +CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(=O)CC(O)=O +CH$IUPAC: InChI=1S/C16H19N3O4S/c1-12-5-3-6-13(2)16(12)19(11-18-8-4-7-17-18)14(20)9-24(23)10-15(21)22/h3-8H,9-11H2,1-2H3,(H,21,22) +CH$LINK: PUBCHEM CID:139291839 +CH$LINK: INCHIKEY DYCHUHSHQIYFAI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71047190 +CH$LINK: COMPTOX DTXSID501017811 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.406 min +MS$FOCUSED_ION: BASE_PEAK 350.118 +MS$FOCUSED_ION: PRECURSOR_M/Z 350.1169 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5303419 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-9564290254016d15bb4d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0546 C6H7+ 1 79.0542 4.66 + 88.9695 C2HO2S+ 1 88.9692 3.67 + 105.0703 C8H9+ 1 105.0699 3.91 + 107.086 C8H11+ 1 107.0855 4.12 + 119.0734 C2H15O3S+ 2 119.0736 -1.82 + 130.9803 C4H3O3S+ 1 130.9797 4.09 + 132.0813 C3H16O3S+ 2 132.0815 -0.89 + 133.0768 C2H15NO3S+ 1 133.0767 0.4 + 133.0891 C3H17O3S+ 2 133.0893 -1.34 + 134.0969 C3H18O3S+ 2 134.0971 -1.55 + 146.0969 C4H18O3S+ 2 146.0971 -1.59 + 148.9909 C4H5O4S+ 1 148.9903 3.7 + 156.0815 C5H16O3S+ 2 156.0815 0.49 + 160.0763 C4H16O4S+ 2 160.0764 -0.63 + 175.0999 C5H19O4S+ 2 175.0999 0.43 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 79.0546 1557 1 + 88.9695 56790.5 59 + 105.0703 55547.2 58 + 107.086 4113 4 + 119.0734 3268 3 + 130.9803 6232.3 6 + 132.0813 11598.8 12 + 133.0768 3171.1 3 + 133.0891 7118.4 7 + 134.0969 945744.1 999 + 146.0969 1198.9 1 + 148.9909 4608.4 4 + 156.0815 4318.6 4 + 160.0763 5796.9 6 + 175.0999 5705.5 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA4087237762PH.txt b/UFZ/MSBNK-UFZ-WANA4087237762PH.txt new file mode 100644 index 00000000000..6a158107d37 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4087237762PH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA4087237762PH +RECORD_TITLE: Metazachlor BH 479-9; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metazachlor BH 479-9 +CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H19N3O4S +CH$EXACT_MASS: 349.109627088 +CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(=O)CC(O)=O +CH$IUPAC: InChI=1S/C16H19N3O4S/c1-12-5-3-6-13(2)16(12)19(11-18-8-4-7-17-18)14(20)9-24(23)10-15(21)22/h3-8H,9-11H2,1-2H3,(H,21,22) +CH$LINK: PUBCHEM CID:139291839 +CH$LINK: INCHIKEY DYCHUHSHQIYFAI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71047190 +CH$LINK: COMPTOX DTXSID501017811 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.406 min +MS$FOCUSED_ION: BASE_PEAK 350.118 +MS$FOCUSED_ION: PRECURSOR_M/Z 350.1169 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5303419 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-f0357613f7b6be62498f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 118.0657 C2H14O3S+ 2 118.0658 -1.37 + 119.0738 C2H15O3S+ 1 119.0736 1.58 + 130.9802 C4H3O3S+ 1 130.9797 3.39 + 132.0815 C3H16O3S+ 1 132.0815 0.14 + 133.0768 C2H15NO3S+ 1 133.0767 0.28 + 133.0895 C3H17O3S+ 1 133.0893 1.52 + 134.0971 C3H18O3S+ 1 134.0971 -0.07 + 156.0817 C5H16O3S+ 1 156.0815 1.27 + 160.0763 C4H16O4S+ 2 160.0764 -0.25 + 175.1 C5H19O4S+ 2 175.0999 1.04 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 118.0657 1293.2 2 + 119.0738 3250.2 5 + 130.9802 1892.8 3 + 132.0815 17005.4 27 + 133.0768 7547.7 12 + 133.0895 4597.5 7 + 134.0971 613138.1 999 + 156.0817 3470.7 5 + 160.0763 3545.3 5 + 175.1 1394.3 2 +// diff --git a/UFZ/MSBNK-UFZ-WANA408725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA408725AF82PH.txt new file mode 100644 index 00000000000..a612fe5243a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA408725AF82PH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA408725AF82PH +RECORD_TITLE: Metazachlor BH 479-9; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metazachlor BH 479-9 +CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H19N3O4S +CH$EXACT_MASS: 349.109627088 +CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(=O)CC(O)=O +CH$IUPAC: InChI=1S/C16H19N3O4S/c1-12-5-3-6-13(2)16(12)19(11-18-8-4-7-17-18)14(20)9-24(23)10-15(21)22/h3-8H,9-11H2,1-2H3,(H,21,22) +CH$LINK: PUBCHEM CID:139291839 +CH$LINK: INCHIKEY DYCHUHSHQIYFAI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71047190 +CH$LINK: COMPTOX DTXSID501017811 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-365 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 8.406 min +MS$FOCUSED_ION: BASE_PEAK 350.118 +MS$FOCUSED_ION: PRECURSOR_M/Z 350.1169 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5303419 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-053r-0900000000-248b3cd1cddd27178e6b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0546 C6H7+ 1 79.0542 4.37 + 88.9696 C2HO2S+ 1 88.9692 4.79 + 105.0704 C8H9+ 1 105.0699 4.78 + 107.086 C8H11+ 1 107.0855 4.55 + 118.0662 C2H14O3S+ 1 118.0658 3.54 + 119.0735 C2H15O3S+ 2 119.0736 -1.3 + 132.0814 C3H16O3S+ 2 132.0815 -0.43 + 133.0767 C2H15NO3S+ 1 133.0767 0.17 + 133.0889 C3H17O3S+ 2 133.0893 -2.95 + 134.097 C3H18O3S+ 2 134.0971 -0.53 + 156.0817 C5H16O3S+ 1 156.0815 1.76 + 160.0764 C4H16O4S+ 2 160.0764 0.14 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 79.0546 14734.4 48 + 88.9696 38342.7 126 + 105.0704 157011.4 520 + 107.086 3482.8 11 + 118.0662 2351.8 7 + 119.0735 4109.6 13 + 132.0814 17182.2 56 + 133.0767 7128.7 23 + 133.0889 1615 5 + 134.097 301631.1 999 + 156.0817 2670.4 8 + 160.0764 1414.3 4 +// diff --git a/UFZ/MSBNK-UFZ-WANA408801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA408801AD6CPH.txt new file mode 100644 index 00000000000..5b533cff123 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA408801AD6CPH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA408801AD6CPH +RECORD_TITLE: Metazachlor BH 479-11; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metazachlor BH 479-11 +CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H19N3O2S +CH$EXACT_MASS: 305.119797848 +CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(C)=O +CH$IUPAC: InChI=1S/C15H19N3O2S/c1-12-6-4-7-13(2)15(12)18(14(19)10-21(3)20)11-17-9-5-8-16-17/h4-9H,10-11H2,1-3H3 +CH$LINK: PUBCHEM CID:51071993 +CH$LINK: INCHIKEY GFGYMDAFJMPNCC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26470876 +CH$LINK: COMPTOX DTXSID201017812 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.906 min +MS$FOCUSED_ION: BASE_PEAK 306.1283 +MS$FOCUSED_ION: PRECURSOR_M/Z 306.1271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25693792 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-053i-0796000000-159b9a6c2af4ff07deaf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0005 C3H5O2S+ 1 105.0005 0.24 + 134.0965 C9H12N+ 1 134.0964 0.62 + 146.0966 C10H12N+ 1 146.0964 1.45 + 238.0898 C12H16NO2S+ 1 238.0896 0.58 + 306.1272 C15H20N3O2S+ 1 306.1271 0.28 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 105.0005 42648 83 + 134.0965 386214.2 752 + 146.0966 2524 4 + 238.0898 512660.1 999 + 306.1272 357077.6 695 +// diff --git a/UFZ/MSBNK-UFZ-WANA408803B085PH.txt b/UFZ/MSBNK-UFZ-WANA408803B085PH.txt new file mode 100644 index 00000000000..59ec24bf404 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA408803B085PH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA408803B085PH +RECORD_TITLE: Metazachlor BH 479-11; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metazachlor BH 479-11 +CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H19N3O2S +CH$EXACT_MASS: 305.119797848 +CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(C)=O +CH$IUPAC: InChI=1S/C15H19N3O2S/c1-12-6-4-7-13(2)15(12)18(14(19)10-21(3)20)11-17-9-5-8-16-17/h4-9H,10-11H2,1-3H3 +CH$LINK: PUBCHEM CID:51071993 +CH$LINK: INCHIKEY GFGYMDAFJMPNCC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26470876 +CH$LINK: COMPTOX DTXSID201017812 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.906 min +MS$FOCUSED_ION: BASE_PEAK 306.1283 +MS$FOCUSED_ION: PRECURSOR_M/Z 306.1271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25693792 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001r-0940000000-fb4d85d6efb5e53f1492 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0104 C2H5S+ 1 61.0106 -4.23 + 62.9898 CH3OS+ 1 62.9899 -2.26 + 77.0054 C2H5OS+ 1 77.0056 -2.2 + 105.0005 C3H5O2S+ 1 105.0005 0.67 + 134.0965 C9H12N+ 1 134.0964 0.73 + 146.0964 C10H12N+ 2 146.0964 -0.11 + 238.0898 C12H16NO2S+ 1 238.0896 0.65 + 306.127 C15H20N3O2S+ 1 306.1271 -0.32 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 61.0104 18891.4 15 + 62.9898 4170.6 3 + 77.0054 3766.8 3 + 105.0005 124227.8 100 + 134.0965 1232759.6 999 + 146.0964 7641.9 6 + 238.0898 642118.4 520 + 306.127 27054.4 21 +// diff --git a/UFZ/MSBNK-UFZ-WANA408805070APH.txt b/UFZ/MSBNK-UFZ-WANA408805070APH.txt new file mode 100644 index 00000000000..f8c302b1b15 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA408805070APH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA408805070APH +RECORD_TITLE: Metazachlor BH 479-11; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metazachlor BH 479-11 +CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H19N3O2S +CH$EXACT_MASS: 305.119797848 +CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(C)=O +CH$IUPAC: InChI=1S/C15H19N3O2S/c1-12-6-4-7-13(2)15(12)18(14(19)10-21(3)20)11-17-9-5-8-16-17/h4-9H,10-11H2,1-3H3 +CH$LINK: PUBCHEM CID:51071993 +CH$LINK: INCHIKEY GFGYMDAFJMPNCC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26470876 +CH$LINK: COMPTOX DTXSID201017812 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.906 min +MS$FOCUSED_ION: BASE_PEAK 306.1283 +MS$FOCUSED_ION: PRECURSOR_M/Z 306.1271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25693792 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-f8f67883b6fb3c922630 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0104 C2H5S+ 1 61.0106 -3.85 + 62.9897 CH3OS+ 1 62.9899 -3.89 + 77.0055 C2H5OS+ 1 77.0056 -1.4 + 105.0005 C3H5O2S+ 1 105.0005 0.53 + 134.0965 C9H12N+ 1 134.0964 0.73 + 146.0967 C10H12N+ 1 146.0964 1.77 + 160.0761 C10H10NO+ 1 160.0757 2.33 + 238.0898 C12H16NO2S+ 1 238.0896 0.77 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 61.0104 42240.8 31 + 62.9897 10394.2 7 + 77.0055 6296.2 4 + 105.0005 297975.7 221 + 134.0965 1344324.2 999 + 146.0967 9585.7 7 + 160.0761 2167 1 + 238.0898 136027 101 +// diff --git a/UFZ/MSBNK-UFZ-WANA408811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA408811C9CFPH.txt new file mode 100644 index 00000000000..ba785b6ec9a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA408811C9CFPH.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-UFZ-WANA408811C9CFPH +RECORD_TITLE: Metazachlor BH 479-11; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metazachlor BH 479-11 +CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H19N3O2S +CH$EXACT_MASS: 305.119797848 +CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(C)=O +CH$IUPAC: InChI=1S/C15H19N3O2S/c1-12-6-4-7-13(2)15(12)18(14(19)10-21(3)20)11-17-9-5-8-16-17/h4-9H,10-11H2,1-3H3 +CH$LINK: PUBCHEM CID:51071993 +CH$LINK: INCHIKEY GFGYMDAFJMPNCC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26470876 +CH$LINK: COMPTOX DTXSID201017812 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.983 min +MS$FOCUSED_ION: BASE_PEAK 306.1283 +MS$FOCUSED_ION: PRECURSOR_M/Z 306.1271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7857549 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-cab9193686a1a47b23c9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0106 C2H5S+ 1 61.0106 -0.99 + 62.9898 CH3OS+ 1 62.9899 -1.2 + 77.0056 C2H5OS+ 1 77.0056 0.14 + 105.0007 C3H5O2S+ 1 105.0005 2.22 + 127.0324 C5H7N2S+ 1 127.0324 -0.35 + 133.0892 C9H11N+ 1 133.0886 4.29 + 134.0967 C9H12N+ 1 134.0964 2.21 + 146.0968 C10H12N+ 1 146.0964 2.29 + 160.0763 C10H10NO+ 1 160.0757 3.86 + 175.0996 C11H13NO+ 1 175.0992 2.49 + 238.0902 C12H16NO2S+ 1 238.0896 2.38 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 61.0106 36645.7 43 + 62.9898 7627.3 9 + 77.0056 4689.7 5 + 105.0007 253685.9 300 + 127.0324 1115.6 1 + 133.0892 3552.3 4 + 134.0967 844415.8 999 + 146.0968 3880 4 + 160.0763 1922.6 2 + 175.0996 14685.6 17 + 238.0902 8905.7 10 +// diff --git a/UFZ/MSBNK-UFZ-WANA408813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA408813D9F1PH.txt new file mode 100644 index 00000000000..89dd4805e16 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA408813D9F1PH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA408813D9F1PH +RECORD_TITLE: Metazachlor BH 479-11; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metazachlor BH 479-11 +CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H19N3O2S +CH$EXACT_MASS: 305.119797848 +CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(C)=O +CH$IUPAC: InChI=1S/C15H19N3O2S/c1-12-6-4-7-13(2)15(12)18(14(19)10-21(3)20)11-17-9-5-8-16-17/h4-9H,10-11H2,1-3H3 +CH$LINK: PUBCHEM CID:51071993 +CH$LINK: INCHIKEY GFGYMDAFJMPNCC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26470876 +CH$LINK: COMPTOX DTXSID201017812 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.983 min +MS$FOCUSED_ION: BASE_PEAK 306.1283 +MS$FOCUSED_ION: PRECURSOR_M/Z 306.1271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7857549 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-4d3251c4381bf0510236 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0108 C2H5S+ 1 61.0106 1.82 + 62.9901 CH3OS+ 1 62.9899 2.55 + 77.0059 C2H5OS+ 1 77.0056 4.4 + 127.0327 C5H7N2S+ 1 127.0324 2.29 + 132.0813 C9H10N+ 1 132.0808 3.86 + 134.0971 C9H12N+ 1 134.0964 4.83 + 146.0969 C10H12N+ 1 146.0964 3.44 + 175.1 C11H13NO+ 1 175.0992 4.93 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 61.0108 42263.1 50 + 62.9901 11822.8 14 + 77.0059 9584.6 11 + 127.0327 1022.5 1 + 132.0813 3132.9 3 + 134.0971 834410.6 999 + 146.0969 3205.7 3 + 175.1 22829.7 27 +// diff --git a/UFZ/MSBNK-UFZ-WANA4088155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4088155BE0PH.txt new file mode 100644 index 00000000000..64bbd862b48 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4088155BE0PH.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-UFZ-WANA4088155BE0PH +RECORD_TITLE: Metazachlor BH 479-11; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metazachlor BH 479-11 +CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H19N3O2S +CH$EXACT_MASS: 305.119797848 +CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(C)=O +CH$IUPAC: InChI=1S/C15H19N3O2S/c1-12-6-4-7-13(2)15(12)18(14(19)10-21(3)20)11-17-9-5-8-16-17/h4-9H,10-11H2,1-3H3 +CH$LINK: PUBCHEM CID:51071993 +CH$LINK: INCHIKEY GFGYMDAFJMPNCC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26470876 +CH$LINK: COMPTOX DTXSID201017812 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.983 min +MS$FOCUSED_ION: BASE_PEAK 306.1283 +MS$FOCUSED_ION: PRECURSOR_M/Z 306.1271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7857549 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-5ef42646d782536a5ebd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0107 C2H5S+ 1 61.0106 1.45 + 62.99 CH3OS+ 1 62.9899 1.95 + 77.0059 C2H5OS+ 1 77.0056 4.1 + 105.001 C3H5O2S+ 1 105.0005 4.69 + 132.0814 C9H10N+ 1 132.0808 4.44 + 133.0892 C9H11N+ 1 133.0886 4.86 + 134.097 C9H12N+ 1 134.0964 4.6 + 146.0967 C10H12N+ 1 146.0964 2.08 + 160.0763 C10H10NO+ 1 160.0757 3.86 + 175.1 C11H13NO+ 1 175.0992 4.84 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 61.0107 33968.7 51 + 62.99 19216.9 28 + 77.0059 10693.8 16 + 105.001 166403.1 250 + 132.0814 4123.6 6 + 133.0892 8040.5 12 + 134.097 662588.1 999 + 146.0967 1538.2 2 + 160.0763 3104.2 4 + 175.1 16687.5 25 +// diff --git a/UFZ/MSBNK-UFZ-WANA4088213166PH.txt b/UFZ/MSBNK-UFZ-WANA4088213166PH.txt new file mode 100644 index 00000000000..e850d059715 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4088213166PH.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-UFZ-WANA4088213166PH +RECORD_TITLE: Metazachlor BH 479-11; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metazachlor BH 479-11 +CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H19N3O2S +CH$EXACT_MASS: 305.119797848 +CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(C)=O +CH$IUPAC: InChI=1S/C15H19N3O2S/c1-12-6-4-7-13(2)15(12)18(14(19)10-21(3)20)11-17-9-5-8-16-17/h4-9H,10-11H2,1-3H3 +CH$LINK: PUBCHEM CID:51071993 +CH$LINK: INCHIKEY GFGYMDAFJMPNCC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26470876 +CH$LINK: COMPTOX DTXSID201017812 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.869 min +MS$FOCUSED_ION: BASE_PEAK 306.1282 +MS$FOCUSED_ION: PRECURSOR_M/Z 306.1271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 23311596 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-62a28f91573ed2b8728a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0105 C2H5S+ 1 61.0106 -2.71 + 62.9898 CH3OS+ 1 62.9899 -2.33 + 77.0055 C2H5OS+ 1 77.0056 -0.29 + 105.0005 C3H5O2S+ 1 105.0005 0.53 + 105.0699 C8H9+ 1 105.0699 0.5 + 107.0852 C8H11+ 2 107.0855 -3.29 + 118.065 C8H8N+ 2 118.0651 -1.08 + 132.081 C9H10N+ 1 132.0808 1.45 + 133.0761 C8H9N2+ 1 133.076 0.2 + 133.0888 C9H11N+ 1 133.0886 1.56 + 134.0965 C9H12N+ 1 134.0964 0.64 + 146.0971 C10H12N+ 1 146.0964 4.71 + 156.0811 C11H10N+ 1 156.0808 2.18 + 160.0761 C10H10NO+ 1 160.0757 2.36 + 175.0992 C11H13NO+ 1 175.0992 0.19 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 61.0105 124291.1 53 + 62.9898 138879 60 + 77.0055 47926.3 20 + 105.0005 403201.6 174 + 105.0699 100763.2 43 + 107.0852 5691.1 2 + 118.065 5234.1 2 + 132.081 45443.1 19 + 133.0761 6442.1 2 + 133.0888 34514.1 14 + 134.0965 2302438 999 + 146.0971 5757.6 2 + 156.0811 11774.6 5 + 160.0761 16068.1 6 + 175.0992 31071.2 13 +// diff --git a/UFZ/MSBNK-UFZ-WANA4088237762PH.txt b/UFZ/MSBNK-UFZ-WANA4088237762PH.txt new file mode 100644 index 00000000000..2c52e081e63 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4088237762PH.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-UFZ-WANA4088237762PH +RECORD_TITLE: Metazachlor BH 479-11; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metazachlor BH 479-11 +CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H19N3O2S +CH$EXACT_MASS: 305.119797848 +CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(C)=O +CH$IUPAC: InChI=1S/C15H19N3O2S/c1-12-6-4-7-13(2)15(12)18(14(19)10-21(3)20)11-17-9-5-8-16-17/h4-9H,10-11H2,1-3H3 +CH$LINK: PUBCHEM CID:51071993 +CH$LINK: INCHIKEY GFGYMDAFJMPNCC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26470876 +CH$LINK: COMPTOX DTXSID201017812 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.869 min +MS$FOCUSED_ION: BASE_PEAK 306.1282 +MS$FOCUSED_ION: PRECURSOR_M/Z 306.1271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 23311596 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-1900000000-3782bcde8b3cd8f6cf86 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0105 C2H5S+ 1 61.0106 -2.96 + 62.9898 CH3OS+ 1 62.9899 -2.57 + 77.0055 C2H5OS+ 1 77.0056 -0.39 + 79.0542 C6H7+ 1 79.0542 -0.55 + 103.0542 C8H7+ 1 103.0542 -0.22 + 105.0005 C3H5O2S+ 1 105.0005 0.39 + 105.0699 C8H9+ 1 105.0699 0.57 + 106.0777 C8H10+ 1 106.0777 0.13 + 107.0856 C8H11+ 1 107.0855 0.84 + 118.0652 C8H8N+ 1 118.0651 0.41 + 119.073 C8H9N+ 1 119.073 0.66 + 123.0809 C8H11O+ 1 123.0804 4.09 + 132.0809 C9H10N+ 1 132.0808 1.1 + 133.0763 C8H9N2+ 1 133.076 1.81 + 133.0887 C9H11N+ 1 133.0886 1.1 + 134.0965 C9H12N+ 1 134.0964 0.53 + 135.0998 C4H13N3O2+ 1 135.1002 -3.36 + 156.0811 C11H10N+ 1 156.0808 2.28 + 160.0757 C10H10NO+ 1 160.0757 0.35 + 175.0994 C11H13NO+ 1 175.0992 1.41 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 61.0105 119662.3 46 + 62.9898 279570.8 109 + 77.0055 69329.7 27 + 79.0542 20525.9 8 + 103.0542 12719.1 4 + 105.0005 301963.4 117 + 105.0699 425092.9 165 + 106.0777 6795 2 + 107.0856 17657.5 6 + 118.0652 10537.6 4 + 119.073 10360.6 4 + 123.0809 5402.8 2 + 132.0809 103779.8 40 + 133.0763 21031.7 8 + 133.0887 32635.5 12 + 134.0965 2561330.5 999 + 135.0998 7512.1 2 + 156.0811 25730.5 10 + 160.0757 17940 6 + 175.0994 17175.3 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA408825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA408825AF82PH.txt new file mode 100644 index 00000000000..ecda4400a5f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA408825AF82PH.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-UFZ-WANA408825AF82PH +RECORD_TITLE: Metazachlor BH 479-11; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Metazachlor BH 479-11 +CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C15H19N3O2S +CH$EXACT_MASS: 305.119797848 +CH$SMILES: CC1=CC=CC(C)=C1N(CN1C=CC=N1)C(=O)CS(C)=O +CH$IUPAC: InChI=1S/C15H19N3O2S/c1-12-6-4-7-13(2)15(12)18(14(19)10-21(3)20)11-17-9-5-8-16-17/h4-9H,10-11H2,1-3H3 +CH$LINK: PUBCHEM CID:51071993 +CH$LINK: INCHIKEY GFGYMDAFJMPNCC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 26470876 +CH$LINK: COMPTOX DTXSID201017812 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.869 min +MS$FOCUSED_ION: BASE_PEAK 306.1282 +MS$FOCUSED_ION: PRECURSOR_M/Z 306.1271 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 23311596 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-1900000000-594fe6747e492645bfe9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0105 C2H5S+ 1 61.0106 -2.96 + 62.9897 CH3OS+ 1 62.9899 -2.82 + 77.0055 C2H5OS+ 1 77.0056 -0.68 + 79.0542 C6H7+ 1 79.0542 -0.45 + 103.0542 C8H7+ 1 103.0542 -0.15 + 105.0005 C3H5O2S+ 1 105.0005 0.31 + 105.0699 C8H9+ 1 105.0699 0.28 + 106.0778 C8H10+ 1 106.0777 0.64 + 107.0855 C8H11+ 1 107.0855 -0.65 + 118.0651 C8H8N+ 1 118.0651 -0.24 + 119.073 C8H9N+ 1 119.073 0.27 + 123.0806 C8H11O+ 1 123.0804 1.42 + 132.0809 C9H10N+ 1 132.0808 0.87 + 133.0761 C8H9N2+ 1 133.076 0.66 + 133.0886 C9H11N+ 2 133.0886 -0.16 + 134.0965 C9H12N+ 1 134.0964 0.3 + 156.0811 C11H10N+ 1 156.0808 1.99 + 160.0759 C10H10NO+ 1 160.0757 1.21 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 61.0105 80117.5 49 + 62.9897 318499.7 198 + 77.0055 46930.1 29 + 79.0542 56920.3 35 + 103.0542 28779.9 17 + 105.0005 122949.7 76 + 105.0699 709627.3 442 + 106.0778 17006.9 10 + 107.0855 21264.8 13 + 118.0651 14676.5 9 + 119.073 19010.2 11 + 123.0806 10007.7 6 + 132.0809 118003 73 + 133.0761 30293.5 18 + 133.0886 13272.6 8 + 134.0965 1603243 999 + 156.0811 22965.1 14 + 160.0759 11233.6 6 +// diff --git a/UFZ/MSBNK-UFZ-WANA409501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA409501AD6CPH.txt new file mode 100644 index 00000000000..8f7929206d3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA409501AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA409501AD6CPH +RECORD_TITLE: Fluocinolone acetonide; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluocinolone acetonide +CH$NAME: (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30F2O6 +CH$EXACT_MASS: 452.20104512 +CH$SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO +CH$IUPAC: InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1 +CH$LINK: CAS 67-73-2 +CH$LINK: CHEBI 31623 +CH$LINK: KEGG D01825 +CH$LINK: PUBCHEM CID:6215 +CH$LINK: INCHIKEY FEBLZLNTKCEFIT-VSXGLTOVSA-N +CH$LINK: CHEMSPIDER 5980 +CH$LINK: COMPTOX DTXSID0040674 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-465 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.710 min +MS$FOCUSED_ION: BASE_PEAK 271.1695 +MS$FOCUSED_ION: PRECURSOR_M/Z 453.2083 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3758475.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0000900000-4693c988b73b9624beb0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 433.2031 C24H30FO6+ 1 433.2021 2.23 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 433.2031 2417.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA409503B085PH.txt b/UFZ/MSBNK-UFZ-WANA409503B085PH.txt new file mode 100644 index 00000000000..2d2819eee8d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA409503B085PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA409503B085PH +RECORD_TITLE: Fluocinolone acetonide; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluocinolone acetonide +CH$NAME: (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30F2O6 +CH$EXACT_MASS: 452.20104512 +CH$SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO +CH$IUPAC: InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1 +CH$LINK: CAS 67-73-2 +CH$LINK: CHEBI 31623 +CH$LINK: KEGG D01825 +CH$LINK: PUBCHEM CID:6215 +CH$LINK: INCHIKEY FEBLZLNTKCEFIT-VSXGLTOVSA-N +CH$LINK: CHEMSPIDER 5980 +CH$LINK: COMPTOX DTXSID0040674 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-465 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.710 min +MS$FOCUSED_ION: BASE_PEAK 271.1695 +MS$FOCUSED_ION: PRECURSOR_M/Z 453.2083 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3758475.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00dr-0938300000-593fa7d18c42793f5187 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.065 C8H9O+ 1 121.0648 1.86 + 223.1117 C16H15O+ 1 223.1117 -0.06 + 337.1438 C21H21O4+ 2 337.1434 1.04 + 413.1953 C24H29O6+ 1 413.1959 -1.3 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 121.065 3833.5 999 + 223.1117 1521.8 396 + 337.1438 3797.6 989 + 413.1953 1472.2 383 +// diff --git a/UFZ/MSBNK-UFZ-WANA409505070APH.txt b/UFZ/MSBNK-UFZ-WANA409505070APH.txt new file mode 100644 index 00000000000..9cd5e7beea7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA409505070APH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA409505070APH +RECORD_TITLE: Fluocinolone acetonide; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Fluocinolone acetonide +CH$NAME: (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H30F2O6 +CH$EXACT_MASS: 452.20104512 +CH$SMILES: CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO +CH$IUPAC: InChI=1S/C24H30F2O6/c1-20(2)31-19-9-13-14-8-16(25)15-7-12(28)5-6-21(15,3)23(14,26)17(29)10-22(13,4)24(19,32-20)18(30)11-27/h5-7,13-14,16-17,19,27,29H,8-11H2,1-4H3/t13-,14-,16-,17-,19+,21-,22-,23-,24+/m0/s1 +CH$LINK: CAS 67-73-2 +CH$LINK: CHEBI 31623 +CH$LINK: KEGG D01825 +CH$LINK: PUBCHEM CID:6215 +CH$LINK: INCHIKEY FEBLZLNTKCEFIT-VSXGLTOVSA-N +CH$LINK: CHEMSPIDER 5980 +CH$LINK: COMPTOX DTXSID0040674 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-465 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.710 min +MS$FOCUSED_ION: BASE_PEAK 271.1695 +MS$FOCUSED_ION: PRECURSOR_M/Z 453.2083 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3758475.75 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-0950000000-69a92e4237d847d8a940 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0649 C8H9O+ 1 121.0648 1.17 + 223.1128 C16H15O+ 2 223.1117 4.53 + 253.1234 C17H17O2+ 3 253.1223 4.4 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 121.0649 3878 999 + 223.1128 1195 307 + 253.1234 1057.6 272 +// diff --git a/UFZ/MSBNK-UFZ-WANA409611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA409611C9CFPH.txt new file mode 100644 index 00000000000..c95a04edf32 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA409611C9CFPH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA409611C9CFPH +RECORD_TITLE: Dexamethasone-21-acetate; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dexamethasone-21-acetate +CH$NAME: Dexamethasone acetate +CH$NAME: [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H31FO6 +CH$EXACT_MASS: 434.210466932 +CH$SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O +CH$IUPAC: InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1 +CH$LINK: CAS 1177-87-3 +CH$LINK: CHEBI 4463 +CH$LINK: KEGG C08174 +CH$LINK: PUBCHEM CID:236702 +CH$LINK: INCHIKEY AKUJBENLRBOFTD-RPRRAYFGSA-N +CH$LINK: CHEMSPIDER 206624 +CH$LINK: COMPTOX DTXSID8022901 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.685 min +MS$FOCUSED_ION: BASE_PEAK 271.1694 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.2177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4232385 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00ba-0790000000-d5974867b0f741cf8db4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0648 C8H9O+ 1 121.0648 0.37 + 147.081 C10H11O+ 2 147.0804 3.86 + 225.1265 C16H17O+ 1 225.1274 -4.14 + 263.1427 C19H19O+ 1 263.143 -1.43 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 121.0648 1350.7 523 + 147.081 1713.4 663 + 225.1265 2580 999 + 263.1427 1253.5 485 +// diff --git a/UFZ/MSBNK-UFZ-WANA409613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA409613D9F1PH.txt new file mode 100644 index 00000000000..029f42178ea --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA409613D9F1PH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA409613D9F1PH +RECORD_TITLE: Dexamethasone-21-acetate; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Dexamethasone-21-acetate +CH$NAME: Dexamethasone acetate +CH$NAME: [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C24H31FO6 +CH$EXACT_MASS: 434.210466932 +CH$SMILES: C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC(C)=O +CH$IUPAC: InChI=1S/C24H31FO6/c1-13-9-18-17-6-5-15-10-16(27)7-8-21(15,3)23(17,25)19(28)11-22(18,4)24(13,30)20(29)12-31-14(2)26/h7-8,10,13,17-19,28,30H,5-6,9,11-12H2,1-4H3/t13-,17+,18+,19+,21+,22+,23+,24+/m1/s1 +CH$LINK: CAS 1177-87-3 +CH$LINK: CHEBI 4463 +CH$LINK: KEGG C08174 +CH$LINK: PUBCHEM CID:236702 +CH$LINK: INCHIKEY AKUJBENLRBOFTD-RPRRAYFGSA-N +CH$LINK: CHEMSPIDER 206624 +CH$LINK: COMPTOX DTXSID8022901 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.685 min +MS$FOCUSED_ION: BASE_PEAK 271.1694 +MS$FOCUSED_ION: PRECURSOR_M/Z 435.2177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4232385 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-01xt-0950000000-184024bd4f3d9617e43f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0647 C8H9O+ 1 121.0648 -1.01 + 147.0808 C10H11O+ 1 147.0804 2.1 + 225.1271 C16H17O+ 1 225.1274 -1.22 + 263.1437 C19H19O+ 2 263.143 2.51 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 121.0647 1698.8 802 + 147.0808 2115.1 999 + 225.1271 1290 609 + 263.1437 1223.6 577 +// diff --git a/UFZ/MSBNK-UFZ-WANA409901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA409901AD6CPH.txt new file mode 100644 index 00000000000..5a5fe2cd44a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA409901AD6CPH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA409901AD6CPH +RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 6-beta-Hydroxycortisol +CH$NAME: 6beta-Hydroxycortisol +CH$NAME: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H30O6 +CH$EXACT_MASS: 378.20423868 +CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO +CH$IUPAC: InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-35-0 +CH$LINK: CHEBI 139271 +CH$LINK: PUBCHEM CID:6852390 +CH$LINK: INCHIKEY GNFTWPCIRXSCQF-UJXAPRPESA-N +CH$LINK: CHEMSPIDER 5254712 +CH$LINK: COMPTOX DTXSID80425873 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.523 min +MS$FOCUSED_ION: BASE_PEAK 379.2116 +MS$FOCUSED_ION: PRECURSOR_M/Z 379.2115 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3604857.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0009000000-8dff079d54d2bca271a6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 325.1798 C21H25O3+ 1 325.1798 -0.17 + 343.1904 C21H27O4+ 1 343.1904 0.01 + 361.2021 C21H29O5+ 1 361.201 3.05 + 379.2113 C21H31O6+ 1 379.2115 -0.65 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 325.1798 1854.5 13 + 343.1904 3374.8 25 + 361.2021 1888 14 + 379.2113 134007.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA409903B085PH.txt b/UFZ/MSBNK-UFZ-WANA409903B085PH.txt new file mode 100644 index 00000000000..c1004755d07 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA409903B085PH.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-UFZ-WANA409903B085PH +RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 6-beta-Hydroxycortisol +CH$NAME: 6beta-Hydroxycortisol +CH$NAME: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H30O6 +CH$EXACT_MASS: 378.20423868 +CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO +CH$IUPAC: InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-35-0 +CH$LINK: CHEBI 139271 +CH$LINK: PUBCHEM CID:6852390 +CH$LINK: INCHIKEY GNFTWPCIRXSCQF-UJXAPRPESA-N +CH$LINK: CHEMSPIDER 5254712 +CH$LINK: COMPTOX DTXSID80425873 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.523 min +MS$FOCUSED_ION: BASE_PEAK 379.2116 +MS$FOCUSED_ION: PRECURSOR_M/Z 379.2115 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3604857.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-004i-0029000000-f798c94cd53273ec9f58 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0651 C6H9O+ 1 97.0648 3.22 + 239.1428 C17H19O+ 1 239.143 -1 + 265.1585 C19H21O+ 1 265.1587 -0.69 + 267.1383 C18H19O2+ 1 267.138 1.42 + 267.1739 C19H23O+ 1 267.1743 -1.81 + 279.1748 C20H23O+ 1 279.1743 1.47 + 283.1695 C19H23O2+ 1 283.1693 0.95 + 285.185 C19H25O2+ 1 285.1849 0.2 + 295.1701 C20H23O2+ 1 295.1693 2.8 + 297.1856 C20H25O2+ 1 297.1849 2.38 + 307.1695 C21H23O2+ 1 307.1693 0.95 + 313.1802 C20H25O3+ 1 313.1798 1.09 + 325.1799 C21H25O3+ 1 325.1798 0.11 + 331.1899 C20H27O4+ 1 331.1904 -1.47 + 343.1902 C21H27O4+ 1 343.1904 -0.44 + 361.2008 C21H29O5+ 1 361.201 -0.33 + 379.2112 C21H31O6+ 1 379.2115 -0.81 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 97.0651 1124.8 19 + 239.1428 3830 67 + 265.1585 4644.1 81 + 267.1383 1391.9 24 + 267.1739 4463.9 78 + 279.1748 2683.6 47 + 283.1695 5490.1 96 + 285.185 4393.2 77 + 295.1701 3018.4 52 + 297.1856 3001.4 52 + 307.1695 6576 115 + 313.1802 5939.1 104 + 325.1799 12668.7 222 + 331.1899 1754.6 30 + 343.1902 14766.2 259 + 361.2008 6696.3 117 + 379.2112 56921.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA409905070APH.txt b/UFZ/MSBNK-UFZ-WANA409905070APH.txt new file mode 100644 index 00000000000..c687743fbcd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA409905070APH.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-UFZ-WANA409905070APH +RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 6-beta-Hydroxycortisol +CH$NAME: 6beta-Hydroxycortisol +CH$NAME: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H30O6 +CH$EXACT_MASS: 378.20423868 +CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO +CH$IUPAC: InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-35-0 +CH$LINK: CHEBI 139271 +CH$LINK: PUBCHEM CID:6852390 +CH$LINK: INCHIKEY GNFTWPCIRXSCQF-UJXAPRPESA-N +CH$LINK: CHEMSPIDER 5254712 +CH$LINK: COMPTOX DTXSID80425873 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.523 min +MS$FOCUSED_ION: BASE_PEAK 379.2116 +MS$FOCUSED_ION: PRECURSOR_M/Z 379.2115 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3604857.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00p0-0296000000-0e487c1c6191c23e26fd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.065 C6H9O+ 1 97.0648 2.28 + 121.0647 C8H9O+ 1 121.0648 -0.47 + 145.1015 C11H13+ 1 145.1012 2.4 + 163.0756 C10H11O2+ 1 163.0754 1.39 + 173.0961 C12H13O+ 1 173.0961 -0.15 + 185.0955 C13H13O+ 1 185.0961 -3.28 + 187.1111 C13H15O+ 1 187.1117 -3.63 + 217.1223 C14H17O2+ 1 217.1223 0.04 + 239.1429 C17H19O+ 1 239.143 -0.43 + 251.142 C18H19O+ 1 251.143 -4.18 + 257.1546 C17H21O2+ 1 257.1536 3.77 + 263.1435 C19H19O+ 1 263.143 1.84 + 265.1593 C19H21O+ 1 265.1587 2.3 + 267.1376 C18H19O2+ 1 267.138 -1.44 + 267.1743 C19H23O+ 1 267.1743 -0.33 + 279.1742 C20H23O+ 1 279.1743 -0.39 + 283.1689 C19H23O2+ 1 283.1693 -1.31 + 285.1854 C19H25O2+ 1 285.1849 1.59 + 295.1705 C20H23O2+ 1 295.1693 4.25 + 297.1855 C20H25O2+ 1 297.1849 2.07 + 307.1698 C21H23O2+ 1 307.1693 1.84 + 313.1794 C20H25O3+ 1 313.1798 -1.24 + 325.1802 C21H25O3+ 1 325.1798 1.14 + 343.1903 C21H27O4+ 1 343.1904 -0.26 + 361.1999 C21H29O5+ 1 361.201 -2.87 + 379.2113 C21H31O6+ 1 379.2115 -0.57 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 97.065 2048.4 305 + 121.0647 1546.1 230 + 145.1015 1410.2 210 + 163.0756 940.7 140 + 173.0961 2155.9 321 + 185.0955 1308.3 194 + 187.1111 1427.5 212 + 217.1223 1699.4 253 + 239.1429 5231.9 779 + 251.142 1095 163 + 257.1546 1804.4 268 + 263.1435 1252.5 186 + 265.1593 5130 764 + 267.1376 1676.4 249 + 267.1743 4771.9 710 + 279.1742 2624.6 390 + 283.1689 4311.1 642 + 285.1854 4005.9 596 + 295.1705 1604.6 239 + 297.1855 3159.5 470 + 307.1698 3900 580 + 313.1794 2988.1 445 + 325.1802 6706.6 999 + 343.1903 5069.9 755 + 361.1999 3217.1 479 + 379.2113 5946.9 885 +// diff --git a/UFZ/MSBNK-UFZ-WANA409911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA409911C9CFPH.txt new file mode 100644 index 00000000000..ce4df3eac9c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA409911C9CFPH.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-UFZ-WANA409911C9CFPH +RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 6-beta-Hydroxycortisol +CH$NAME: 6beta-Hydroxycortisol +CH$NAME: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H30O6 +CH$EXACT_MASS: 378.20423868 +CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO +CH$IUPAC: InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-35-0 +CH$LINK: CHEBI 139271 +CH$LINK: PUBCHEM CID:6852390 +CH$LINK: INCHIKEY GNFTWPCIRXSCQF-UJXAPRPESA-N +CH$LINK: CHEMSPIDER 5254712 +CH$LINK: COMPTOX DTXSID80425873 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.592 min +MS$FOCUSED_ION: BASE_PEAK 116.986 +MS$FOCUSED_ION: PRECURSOR_M/Z 379.2115 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 652372.94 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014s-1290000000-d416168d29036dbf13f2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0703 C7H9+ 1 93.0699 4.19 + 97.0649 C6H9O+ 1 97.0648 1.07 + 145.1012 C11H13+ 1 145.1012 -0.03 + 149.0966 C10H13O+ 1 149.0961 3.09 + 187.1117 C13H15O+ 1 187.1117 -0.36 + 237.1271 C17H17O+ 1 237.1274 -1.34 + 239.1427 C17H19O+ 1 239.143 -1.43 + 247.1488 C19H19+ 1 247.1481 2.77 + 265.1584 C19H21O+ 1 265.1587 -0.94 + 267.1756 C19H23O+ 1 267.1743 4.56 + 279.1746 C20H23O+ 1 279.1743 1.04 + 283.1702 C19H23O2+ 1 283.1693 3.34 + 285.1846 C19H25O2+ 1 285.1849 -1.06 + 313.181 C20H25O3+ 1 313.1798 3.63 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 93.0703 1167.4 277 + 97.0649 1777.3 422 + 145.1012 2503.5 594 + 149.0966 1051.3 249 + 187.1117 1633.7 387 + 237.1271 1413.7 335 + 239.1427 4207.2 999 + 247.1488 1479.6 351 + 265.1584 3282.8 779 + 267.1756 2840 674 + 279.1746 1572.6 373 + 283.1702 2180.5 517 + 285.1846 1134 269 + 313.181 1500.8 356 +// diff --git a/UFZ/MSBNK-UFZ-WANA409913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA409913D9F1PH.txt new file mode 100644 index 00000000000..807a13dc4b1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA409913D9F1PH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA409913D9F1PH +RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 6-beta-Hydroxycortisol +CH$NAME: 6beta-Hydroxycortisol +CH$NAME: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H30O6 +CH$EXACT_MASS: 378.20423868 +CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO +CH$IUPAC: InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-35-0 +CH$LINK: CHEBI 139271 +CH$LINK: PUBCHEM CID:6852390 +CH$LINK: INCHIKEY GNFTWPCIRXSCQF-UJXAPRPESA-N +CH$LINK: CHEMSPIDER 5254712 +CH$LINK: COMPTOX DTXSID80425873 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.592 min +MS$FOCUSED_ION: BASE_PEAK 116.986 +MS$FOCUSED_ION: PRECURSOR_M/Z 379.2115 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 652372.94 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000b-6920000000-7a0d3842dbf39d4fd95e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0695 C7H9+ 1 93.0699 -4 + 97.065 C6H9O+ 1 97.0648 1.85 + 145.1018 C11H13+ 1 145.1012 3.97 + 149.0966 C10H13O+ 1 149.0961 3.09 + 187.1119 C13H15O+ 1 187.1117 0.86 + 239.143 C17H19O+ 1 239.143 0.03 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 93.0695 1294.2 880 + 97.065 1469 999 + 145.1018 1391.7 946 + 149.0966 1204.6 819 + 187.1119 1003.6 682 + 239.143 1179.2 801 +// diff --git a/UFZ/MSBNK-UFZ-WANA4099213166PH.txt b/UFZ/MSBNK-UFZ-WANA4099213166PH.txt new file mode 100644 index 00000000000..7d0326f4b69 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4099213166PH.txt @@ -0,0 +1,252 @@ +ACCESSION: MSBNK-UFZ-WANA4099213166PH +RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 6-beta-Hydroxycortisol +CH$NAME: 6beta-Hydroxycortisol +CH$NAME: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H30O6 +CH$EXACT_MASS: 378.20423868 +CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO +CH$IUPAC: InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-35-0 +CH$LINK: CHEBI 139271 +CH$LINK: PUBCHEM CID:6852390 +CH$LINK: INCHIKEY GNFTWPCIRXSCQF-UJXAPRPESA-N +CH$LINK: CHEMSPIDER 5254712 +CH$LINK: COMPTOX DTXSID80425873 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.513 min +MS$FOCUSED_ION: BASE_PEAK 379.2118 +MS$FOCUSED_ION: PRECURSOR_M/Z 379.2115 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3630457.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0aov-2910000000-45f00f59541a89ea4ef4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0177 C3H3O+ 1 55.0178 -2.77 + 55.0541 C4H7+ 1 55.0542 -1.67 + 67.0542 C5H7+ 1 67.0542 0.15 + 69.0699 C5H9+ 1 69.0699 0.36 + 79.0543 C6H7+ 1 79.0542 1.38 + 81.07 C6H9+ 1 81.0699 1.85 + 83.0493 C5H7O+ 1 83.0491 2.48 + 91.0544 C7H7+ 1 91.0542 2.2 + 93.0701 C7H9+ 1 93.0699 1.97 + 95.0493 C6H7O+ 1 95.0491 1.2 + 95.0858 C7H11+ 1 95.0855 2.55 + 97.065 C6H9O+ 1 97.0648 2.33 + 105.0701 C8H9+ 1 105.0699 2.03 + 107.0494 C7H7O+ 1 107.0491 2.56 + 107.0857 C8H11+ 1 107.0855 1.91 + 109.0649 C7H9O+ 1 109.0648 1.39 + 109.1016 C8H13+ 1 109.1012 3.76 + 117.0701 C9H9+ 1 117.0699 2.08 + 119.0858 C9H11+ 1 119.0855 2.04 + 121.065 C8H9O+ 1 121.0648 2.02 + 121.1013 C9H13+ 1 121.1012 1.38 + 123.0806 C8H11O+ 1 123.0804 1.42 + 128.0624 C10H8+ 1 128.0621 2.42 + 129.0701 C10H9+ 1 129.0699 1.45 + 130.0777 C10H10+ 1 130.0777 -0.2 + 131.0858 C10H11+ 1 131.0855 1.9 + 133.0648 C9H9O+ 1 133.0648 0.34 + 133.1014 C10H13+ 1 133.1012 1.88 + 135.0807 C9H11O+ 1 135.0804 1.92 + 137.0601 C8H9O2+ 1 137.0597 2.73 + 139.0757 C8H11O2+ 1 139.0754 2.35 + 141.0702 C11H9+ 1 141.0699 2.49 + 142.0781 C11H10+ 1 142.0777 2.9 + 143.0858 C11H11+ 1 143.0855 1.81 + 144.0931 C11H12+ 1 144.0934 -1.71 + 145.0649 C10H9O+ 1 145.0648 0.99 + 145.1015 C11H13+ 1 145.1012 1.98 + 147.0806 C10H11O+ 1 147.0804 1.29 + 147.1172 C11H15+ 1 147.1168 2.48 + 149.0962 C10H13O+ 1 149.0961 0.65 + 153.0697 C12H9+ 1 153.0699 -1.26 + 154.0779 C12H10+ 1 154.0777 1.12 + 155.0858 C12H11+ 1 155.0855 1.5 + 156.0937 C12H12+ 1 156.0934 2.46 + 157.1015 C12H13+ 1 157.1012 1.85 + 159.0806 C11H11O+ 1 159.0804 0.82 + 159.1172 C12H15+ 1 159.1168 2.11 + 161.0965 C11H13O+ 1 161.0961 2.51 + 163.1121 C11H15O+ 1 163.1117 2.4 + 165.07 C13H9+ 1 165.0699 0.75 + 166.0777 C13H10+ 1 166.0777 0.2 + 167.0858 C13H11+ 1 167.0855 1.48 + 168.0935 C13H12+ 1 168.0934 0.75 + 169.1016 C13H13+ 1 169.1012 2.28 + 171.0806 C12H11O+ 1 171.0804 0.89 + 171.1171 C13H15+ 1 171.1168 1.55 + 173.0965 C12H13O+ 1 173.0961 2.12 + 173.1329 C13H17+ 1 173.1325 2.51 + 175.1124 C12H15O+ 1 175.1117 3.75 + 178.0777 C14H10+ 1 178.0777 -0.05 + 179.086 C14H11+ 1 179.0855 2.59 + 180.0934 C14H12+ 1 180.0934 0.37 + 181.1014 C14H13+ 1 181.1012 1.3 + 182.1093 C14H14+ 1 182.109 1.8 + 183.0804 C13H11O+ 1 183.0804 -0.15 + 183.1172 C14H15+ 1 183.1168 1.88 + 185.0962 C13H13O+ 1 185.0961 0.85 + 185.1328 C14H17+ 1 185.1325 1.79 + 187.1117 C13H15O+ 1 187.1117 -0.05 + 191.0858 C15H11+ 1 191.0855 1.2 + 192.0937 C15H12+ 1 192.0934 1.59 + 193.1016 C15H13+ 1 193.1012 1.99 + 194.1094 C15H14+ 1 194.109 1.82 + 195.0809 C14H11O+ 1 195.0804 2.57 + 195.1172 C15H15+ 1 195.1168 1.66 + 196.1254 C15H16+ 1 196.1247 3.84 + 197.0965 C14H13O+ 1 197.0961 1.86 + 197.133 C15H17+ 1 197.1325 2.43 + 199.112 C14H15O+ 1 199.1117 1.32 + 201.1281 C14H17O+ 1 201.1274 3.29 + 205.1017 C16H13+ 1 205.1012 2.47 + 206.1087 C16H14+ 1 206.109 -1.24 + 207.1171 C16H15+ 1 207.1168 1.21 + 208.1247 C16H16+ 1 208.1247 0.18 + 209.0961 C15H13O+ 1 209.0961 0.23 + 209.1328 C16H17+ 1 209.1325 1.57 + 211.112 C15H15O+ 1 211.1117 1.11 + 211.1488 C16H19+ 1 211.1481 3.09 + 213.1277 C15H17O+ 1 213.1274 1.47 + 217.1018 C17H13+ 1 217.1012 2.83 + 219.117 C17H15+ 1 219.1168 0.59 + 221.1326 C17H17+ 1 221.1325 0.74 + 223.1116 C16H15O+ 1 223.1117 -0.85 + 223.1487 C17H19+ 1 223.1481 2.66 + 225.128 C16H17O+ 1 225.1274 2.83 + 225.1636 C17H21+ 1 225.1638 -0.74 + 231.1167 C18H15+ 1 231.1168 -0.42 + 233.1323 C18H17+ 1 233.1325 -0.93 + 237.1274 C17H17O+ 1 237.1274 -0.15 + 237.1644 C18H21+ 1 237.1638 2.58 + 239.1431 C17H19O+ 1 239.143 0.31 + 251.1432 C18H19O+ 1 251.143 0.58 + 269.1539 C18H21O2+ 1 269.1536 1.14 +PK$NUM_PEAK: 103 +PK$PEAK: m/z int. rel.int. + 55.0177 2780.4 106 + 55.0541 2849.7 109 + 67.0542 5372.1 206 + 69.0699 3715.3 142 + 79.0543 9038.4 347 + 81.07 12435.2 477 + 83.0493 7442 285 + 91.0544 12508.6 480 + 93.0701 22487.6 864 + 95.0493 3113.3 119 + 95.0858 8383.9 322 + 97.065 16527.1 635 + 105.0701 25998.5 999 + 107.0494 4490.9 172 + 107.0857 11426.7 439 + 109.0649 9872.8 379 + 109.1016 2281.2 87 + 117.0701 10166.5 390 + 119.0858 19694.3 756 + 121.065 15340.9 589 + 121.1013 3748.8 144 + 123.0806 5543.6 213 + 128.0624 4200.8 161 + 129.0701 9300.4 357 + 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192.0937 3978.9 152 + 193.1016 7042.9 270 + 194.1094 3035.7 116 + 195.0809 1808.3 69 + 195.1172 12529 481 + 196.1254 3274.5 125 + 197.0965 4271.6 164 + 197.133 10346.5 397 + 199.112 4564 175 + 201.1281 1562.7 60 + 205.1017 3159.1 121 + 206.1087 3716.3 142 + 207.1171 6029.7 231 + 208.1247 2628.3 100 + 209.0961 2475.6 95 + 209.1328 8619.8 331 + 211.112 4842 186 + 211.1488 2989.1 114 + 213.1277 7169.1 275 + 217.1018 1232.1 47 + 219.117 3275.5 125 + 221.1326 5113.4 196 + 223.1116 3451.1 132 + 223.1487 7155.6 274 + 225.128 3692.9 141 + 225.1636 1978 76 + 231.1167 1387.7 53 + 233.1323 2464.6 94 + 237.1274 2613.6 100 + 237.1644 1499.5 57 + 239.1431 4327.4 166 + 251.1432 6188.6 237 + 269.1539 3957 152 +// diff --git a/UFZ/MSBNK-UFZ-WANA4099237762PH.txt b/UFZ/MSBNK-UFZ-WANA4099237762PH.txt new file mode 100644 index 00000000000..3ddce7e2afa --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4099237762PH.txt @@ -0,0 +1,228 @@ +ACCESSION: MSBNK-UFZ-WANA4099237762PH +RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 6-beta-Hydroxycortisol +CH$NAME: 6beta-Hydroxycortisol +CH$NAME: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H30O6 +CH$EXACT_MASS: 378.20423868 +CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO +CH$IUPAC: InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-35-0 +CH$LINK: CHEBI 139271 +CH$LINK: PUBCHEM CID:6852390 +CH$LINK: INCHIKEY GNFTWPCIRXSCQF-UJXAPRPESA-N +CH$LINK: CHEMSPIDER 5254712 +CH$LINK: COMPTOX DTXSID80425873 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.513 min +MS$FOCUSED_ION: BASE_PEAK 379.2118 +MS$FOCUSED_ION: PRECURSOR_M/Z 379.2115 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3630457.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052f-2910000000-ac10d536a7f83e533259 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0177 C3H3O+ 1 55.0178 -3.46 + 55.054 C4H7+ 1 55.0542 -3.89 + 67.0542 C5H7+ 1 67.0542 -0.2 + 69.0701 C5H9+ 1 69.0699 2.9 + 79.0544 C6H7+ 1 79.0542 2.54 + 81.0701 C6H9+ 1 81.0699 2.51 + 83.0494 C5H7O+ 1 83.0491 3.58 + 91.0545 C7H7+ 1 91.0542 2.95 + 93.0701 C7H9+ 1 93.0699 2.87 + 95.0494 C6H7O+ 1 95.0491 2.64 + 95.0858 C7H11+ 1 95.0855 2.79 + 97.065 C6H9O+ 1 97.0648 2.65 + 105.0702 C8H9+ 1 105.0699 2.68 + 107.0493 C7H7O+ 1 107.0491 1.71 + 107.0858 C8H11+ 1 107.0855 2.34 + 109.065 C7H9O+ 1 109.0648 2.02 + 109.1014 C8H13+ 1 109.1012 2.43 + 115.0545 C9H7+ 1 115.0542 1.99 + 117.0702 C9H9+ 1 117.0699 2.6 + 119.0859 C9H11+ 1 119.0855 2.87 + 121.0652 C8H9O+ 1 121.0648 3.46 + 121.1015 C9H13+ 1 121.1012 3.08 + 123.0806 C8H11O+ 1 123.0804 0.99 + 128.0624 C10H8+ 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4.68 + 209.1328 C16H17+ 1 209.1325 1.57 + 211.1126 C15H15O+ 1 211.1117 4.22 + 213.128 C15H17O+ 1 213.1274 2.97 + 217.1016 C17H13+ 1 217.1012 1.78 + 223.1116 C16H15O+ 1 223.1117 -0.72 + 223.1486 C17H19+ 1 223.1481 2.05 + 225.1278 C16H17O+ 1 225.1274 1.81 + 239.1433 C17H19O+ 1 239.143 1.2 + 249.1271 C18H17O+ 1 249.1274 -1.32 + 251.1434 C18H19O+ 1 251.143 1.55 +PK$NUM_PEAK: 91 +PK$PEAK: m/z int. rel.int. + 55.0177 2397.2 95 + 55.054 2452.7 97 + 67.0542 4319 172 + 69.0701 1965.6 78 + 79.0544 8126.3 324 + 81.0701 10281.7 410 + 83.0494 3937.5 157 + 91.0545 17559.8 701 + 93.0701 15370.5 613 + 95.0494 2779.1 110 + 95.0858 6621.1 264 + 97.065 11375.5 454 + 105.0702 25014.8 999 + 107.0493 3657.1 146 + 107.0858 6934.9 276 + 109.065 6025.3 240 + 109.1014 1303.3 52 + 115.0545 1435.4 57 + 117.0702 7639 305 + 119.0859 14265.7 569 + 121.0652 10700.8 427 + 121.1015 1560.6 62 + 123.0806 2854.8 114 + 128.0624 6293.8 251 + 129.0704 9789 390 + 130.0782 3175.6 126 + 131.0858 13426.5 536 + 133.0652 2259.9 90 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186 + 199.1126 1998.8 79 + 205.1015 2190 87 + 206.1089 3292.7 131 + 207.1172 3802.8 151 + 208.125 2411.3 96 + 209.0971 1806.6 72 + 209.1328 4780.6 190 + 211.1126 2468.1 98 + 213.128 2480.6 99 + 217.1016 1133.3 45 + 223.1116 1895.2 75 + 223.1486 4073.9 162 + 225.1278 1418.9 56 + 239.1433 1506.9 60 + 249.1271 1155.8 46 + 251.1434 2754.4 110 +// diff --git a/UFZ/MSBNK-UFZ-WANA409925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA409925AF82PH.txt new file mode 100644 index 00000000000..b21bba61fca --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA409925AF82PH.txt @@ -0,0 +1,144 @@ +ACCESSION: MSBNK-UFZ-WANA409925AF82PH +RECORD_TITLE: 6-beta-Hydroxycortisol; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 6-beta-Hydroxycortisol +CH$NAME: 6beta-Hydroxycortisol +CH$NAME: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C21H30O6 +CH$EXACT_MASS: 378.20423868 +CH$SMILES: C[C@]12C[C@H](O)[C@H]3[C@@H](C[C@@H](O)C4=CC(=O)CC[C@]34C)[C@@H]1CC[C@]2(O)C(=O)CO +CH$IUPAC: InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h7,12-13,15-16,18,22,24-25,27H,3-6,8-10H2,1-2H3/t12-,13-,15+,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-35-0 +CH$LINK: CHEBI 139271 +CH$LINK: PUBCHEM CID:6852390 +CH$LINK: INCHIKEY GNFTWPCIRXSCQF-UJXAPRPESA-N +CH$LINK: CHEMSPIDER 5254712 +CH$LINK: COMPTOX DTXSID80425873 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-390 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 6.513 min +MS$FOCUSED_ION: BASE_PEAK 379.2118 +MS$FOCUSED_ION: PRECURSOR_M/Z 379.2115 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3630457.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-054o-2900000000-eb86e8829e1b6eabcd2b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0177 C3H3O+ 1 55.0178 -3.39 + 55.0542 C4H7+ 1 55.0542 -0.29 + 67.0542 C5H7+ 1 67.0542 -0.42 + 79.0544 C6H7+ 1 79.0542 1.67 + 81.0701 C6H9+ 1 81.0699 2.98 + 83.0492 C5H7O+ 1 83.0491 1.01 + 91.0544 C7H7+ 1 91.0542 2.45 + 93.0701 C7H9+ 1 93.0699 2.71 + 95.0857 C7H11+ 1 95.0855 2.07 + 97.065 C6H9O+ 1 97.0648 2.65 + 105.0701 C8H9+ 1 105.0699 2.17 + 107.0495 C7H7O+ 1 107.0491 2.92 + 107.086 C8H11+ 1 107.0855 4.05 + 109.0647 C7H9O+ 1 109.0648 -0.64 + 115.0547 C9H7+ 1 115.0542 3.97 + 117.0702 C9H9+ 1 117.0699 2.41 + 119.0858 C9H11+ 1 119.0855 2.04 + 121.065 C8H9O+ 1 121.0648 1.95 + 128.0625 C10H8+ 1 128.0621 3.37 + 129.07 C10H9+ 1 129.0699 1.1 + 131.0858 C10H11+ 1 131.0855 2.37 + 133.1017 C10H13+ 1 133.1012 3.83 + 141.07 C11H9+ 1 141.0699 0.55 + 142.078 C11H10+ 1 142.0777 1.93 + 143.0858 C11H11+ 1 143.0855 2.13 + 145.1014 C11H13+ 1 145.1012 1.56 + 153.0706 C12H9+ 1 153.0699 4.92 + 155.0859 C12H11+ 1 155.0855 2.38 + 156.094 C12H12+ 1 156.0934 3.92 + 157.1014 C12H13+ 1 157.1012 1.56 + 159.0807 C11H11O+ 1 159.0804 1.87 + 165.0701 C13H9+ 1 165.0699 1.3 + 166.0778 C13H10+ 1 166.0777 0.66 + 167.0859 C13H11+ 1 167.0855 1.94 + 168.0934 C13H12+ 1 168.0934 0.02 + 169.1017 C13H13+ 1 169.1012 3.27 + 171.0809 C12H11O+ 1 171.0804 2.85 + 178.0784 C14H10+ 1 178.0777 4.06 + 179.086 C14H11+ 1 179.0855 2.67 + 180.0932 C14H12+ 1 180.0934 -0.64 + 181.1015 C14H13+ 1 181.1012 1.56 + 182.1097 C14H14+ 1 182.109 3.65 + 183.1173 C14H15+ 1 183.1168 2.38 + 191.0864 C15H11+ 1 191.0855 4.71 + 192.0928 C15H12+ 1 192.0934 -2.86 + 193.1014 C15H13+ 1 193.1012 1.35 + 195.1173 C15H15+ 1 195.1168 2.6 + 205.1006 C16H13+ 1 205.1012 -3.04 + 209.1325 C16H17+ 1 209.1325 0.12 +PK$NUM_PEAK: 49 +PK$PEAK: m/z int. rel.int. + 55.0177 1249.9 98 + 55.0542 1441.1 113 + 67.0542 2617.8 206 + 79.0544 4673.8 368 + 81.0701 4102.4 323 + 83.0492 1755.9 138 + 91.0544 9534.5 751 + 93.0701 6798.1 535 + 95.0857 1628 128 + 97.065 3822.9 301 + 105.0701 12670.7 999 + 107.0495 1005.8 79 + 107.086 2371.3 186 + 109.0647 1844.9 145 + 115.0547 1568.4 123 + 117.0702 4116.2 324 + 119.0858 5290.5 417 + 121.065 3411.9 269 + 128.0625 4512 355 + 129.07 5519.6 435 + 131.0858 5956.5 469 + 133.1017 1104.3 87 + 141.07 3240.8 255 + 142.078 3575.7 281 + 143.0858 6479.2 510 + 145.1014 3138 247 + 153.0706 1814.4 143 + 155.0859 5865.3 462 + 156.094 2335.2 184 + 157.1014 2663.6 210 + 159.0807 1552.7 122 + 165.0701 2981.3 235 + 166.0778 1301.5 102 + 167.0859 3301.6 260 + 168.0934 1626.3 128 + 169.1017 4438.1 349 + 171.0809 1240.1 97 + 178.0784 2005.5 158 + 179.086 2783 219 + 180.0932 2465.5 194 + 181.1015 3622.7 285 + 182.1097 1088.4 85 + 183.1173 3324.8 262 + 191.0864 2146.4 169 + 192.0928 2062.1 162 + 193.1014 2521.5 198 + 195.1173 2113.2 166 + 205.1006 985.5 77 + 209.1325 1538.4 121 +// diff --git a/UFZ/MSBNK-UFZ-WANA410101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA410101AD6CPH.txt new file mode 100644 index 00000000000..f5a42055747 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA410101AD6CPH.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-UFZ-WANA410101AD6CPH +RECORD_TITLE: N-Methyldodecylamine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Methyldodecylamine +CH$NAME: N-methyldodecan-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H29N +CH$EXACT_MASS: 199.229999928 +CH$SMILES: CCCCCCCCCCCCNC +CH$IUPAC: InChI=1S/C13H29N/c1-3-4-5-6-7-8-9-10-11-12-13-14-2/h14H,3-13H2,1-2H3 +CH$LINK: CAS 2292-50-4 +CH$LINK: PUBCHEM CID:81746 +CH$LINK: INCHIKEY OMEMQVZNTDHENJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 73762 +CH$LINK: COMPTOX DTXSID90223387 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.531 min +MS$FOCUSED_ION: BASE_PEAK 200.2376 +MS$FOCUSED_ION: PRECURSOR_M/Z 200.2373 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 57558748 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-83d86feb571d1a7b61f3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 200.237 C13H30N+ 1 200.2373 -1.34 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 200.237 26797312 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA410103B085PH.txt b/UFZ/MSBNK-UFZ-WANA410103B085PH.txt new file mode 100644 index 00000000000..c70690fdb4e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA410103B085PH.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-UFZ-WANA410103B085PH +RECORD_TITLE: N-Methyldodecylamine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Methyldodecylamine +CH$NAME: N-methyldodecan-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H29N +CH$EXACT_MASS: 199.229999928 +CH$SMILES: CCCCCCCCCCCCNC +CH$IUPAC: InChI=1S/C13H29N/c1-3-4-5-6-7-8-9-10-11-12-13-14-2/h14H,3-13H2,1-2H3 +CH$LINK: CAS 2292-50-4 +CH$LINK: PUBCHEM CID:81746 +CH$LINK: INCHIKEY OMEMQVZNTDHENJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 73762 +CH$LINK: COMPTOX DTXSID90223387 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.531 min +MS$FOCUSED_ION: BASE_PEAK 200.2376 +MS$FOCUSED_ION: PRECURSOR_M/Z 200.2373 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 57558748 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-83d86feb571d1a7b61f3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 200.237 C13H30N+ 1 200.2373 -1.42 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 200.237 24351480 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA410105070APH.txt b/UFZ/MSBNK-UFZ-WANA410105070APH.txt new file mode 100644 index 00000000000..3facfbc28dd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA410105070APH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA410105070APH +RECORD_TITLE: N-Methyldodecylamine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Methyldodecylamine +CH$NAME: N-methyldodecan-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H29N +CH$EXACT_MASS: 199.229999928 +CH$SMILES: CCCCCCCCCCCCNC +CH$IUPAC: InChI=1S/C13H29N/c1-3-4-5-6-7-8-9-10-11-12-13-14-2/h14H,3-13H2,1-2H3 +CH$LINK: CAS 2292-50-4 +CH$LINK: PUBCHEM CID:81746 +CH$LINK: INCHIKEY OMEMQVZNTDHENJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 73762 +CH$LINK: COMPTOX DTXSID90223387 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.531 min +MS$FOCUSED_ION: BASE_PEAK 200.2376 +MS$FOCUSED_ION: PRECURSOR_M/Z 200.2373 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 57558748 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0090000000-f26b363cfd693abbeda4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0852 C5H11+ 1 71.0855 -4.13 + 85.1012 C6H13+ 1 85.1012 -0.08 + 200.237 C13H30N+ 1 200.2373 -1.5 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 71.0852 31286.2 2 + 85.1012 18119.9 1 + 200.237 11822717 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA4101213166PH.txt b/UFZ/MSBNK-UFZ-WANA4101213166PH.txt new file mode 100644 index 00000000000..b457cd9ffc9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4101213166PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA4101213166PH +RECORD_TITLE: N-Methyldodecylamine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Methyldodecylamine +CH$NAME: N-methyldodecan-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H29N +CH$EXACT_MASS: 199.229999928 +CH$SMILES: CCCCCCCCCCCCNC +CH$IUPAC: InChI=1S/C13H29N/c1-3-4-5-6-7-8-9-10-11-12-13-14-2/h14H,3-13H2,1-2H3 +CH$LINK: CAS 2292-50-4 +CH$LINK: PUBCHEM CID:81746 +CH$LINK: INCHIKEY OMEMQVZNTDHENJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 73762 +CH$LINK: COMPTOX DTXSID90223387 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.526 min +MS$FOCUSED_ION: BASE_PEAK 200.2377 +MS$FOCUSED_ION: PRECURSOR_M/Z 200.2373 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 68878712 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0fk9-9040000000-433b48e90db88525a4db +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0696 C5H9+ 1 69.0699 -3.4 + 71.0853 C5H11+ 1 71.0855 -3.42 + 85.1011 C6H13+ 1 85.1012 -1.35 + 200.237 C13H30N+ 1 200.2373 -1.14 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 69.0696 52758.6 41 + 71.0853 1282752.8 999 + 85.1011 258149.5 201 + 200.237 807133.4 628 +// diff --git a/UFZ/MSBNK-UFZ-WANA4101237762PH.txt b/UFZ/MSBNK-UFZ-WANA4101237762PH.txt new file mode 100644 index 00000000000..81dff040265 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4101237762PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA4101237762PH +RECORD_TITLE: N-Methyldodecylamine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Methyldodecylamine +CH$NAME: N-methyldodecan-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H29N +CH$EXACT_MASS: 199.229999928 +CH$SMILES: CCCCCCCCCCCCNC +CH$IUPAC: InChI=1S/C13H29N/c1-3-4-5-6-7-8-9-10-11-12-13-14-2/h14H,3-13H2,1-2H3 +CH$LINK: CAS 2292-50-4 +CH$LINK: PUBCHEM CID:81746 +CH$LINK: INCHIKEY OMEMQVZNTDHENJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 73762 +CH$LINK: COMPTOX DTXSID90223387 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.526 min +MS$FOCUSED_ION: BASE_PEAK 200.2377 +MS$FOCUSED_ION: PRECURSOR_M/Z 200.2373 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 68878712 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9000000000-7351f370a53d8eef97b9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0697 C5H9+ 1 69.0699 -2.07 + 71.0853 C5H11+ 1 71.0855 -3.42 + 85.1009 C6H13+ 1 85.1012 -3.32 + 200.2368 C13H30N+ 1 200.2373 -2.59 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 69.0697 35725.5 54 + 71.0853 657158.8 999 + 85.1009 60768.2 92 + 200.2368 46271.4 70 +// diff --git a/UFZ/MSBNK-UFZ-WANA410125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA410125AF82PH.txt new file mode 100644 index 00000000000..10a4d321f04 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA410125AF82PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA410125AF82PH +RECORD_TITLE: N-Methyldodecylamine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N-Methyldodecylamine +CH$NAME: N-methyldodecan-1-amine +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C13H29N +CH$EXACT_MASS: 199.229999928 +CH$SMILES: CCCCCCCCCCCCNC +CH$IUPAC: InChI=1S/C13H29N/c1-3-4-5-6-7-8-9-10-11-12-13-14-2/h14H,3-13H2,1-2H3 +CH$LINK: CAS 2292-50-4 +CH$LINK: PUBCHEM CID:81746 +CH$LINK: INCHIKEY OMEMQVZNTDHENJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 73762 +CH$LINK: COMPTOX DTXSID90223387 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-215 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 10.526 min +MS$FOCUSED_ION: BASE_PEAK 200.2377 +MS$FOCUSED_ION: PRECURSOR_M/Z 200.2373 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 68878712 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-9000000000-367397c00b2f8efac893 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0853 C5H11+ 1 71.0855 -2.67 + 85.1011 C6H13+ 1 85.1012 -1.08 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 71.0853 203942.1 999 + 85.1011 33553.4 164 +// diff --git a/UFZ/MSBNK-UFZ-WANA410601AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA410601AD6CPM.txt new file mode 100644 index 00000000000..1197024cdd5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA410601AD6CPM.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA410601AD6CPM +RECORD_TITLE: Benzyldimethyltetradecylammonium; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzyldimethyltetradecylammonium +CH$NAME: benzyl-dimethyl-tetradecylazanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H42N +CH$EXACT_MASS: 332.331176764091 +CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 +CH$LINK: CAS 5285-67-6 +CH$LINK: PUBCHEM CID:8756 +CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8426 +CH$LINK: COMPTOX DTXSID3048360 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.031 min +MS$FOCUSED_ION: BASE_PEAK 332.3316 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.3312 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16831178 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0009000000-17c80f78914f78aeea56 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0542 C7H7+ 1 91.0542 -0.75 + 332.3308 C23H42N+ 1 332.3312 -1.24 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 91.0542 4244 2 + 332.3308 1431731.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA410603B085PM.txt b/UFZ/MSBNK-UFZ-WANA410603B085PM.txt new file mode 100644 index 00000000000..7f219deb2aa --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA410603B085PM.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA410603B085PM +RECORD_TITLE: Benzyldimethyltetradecylammonium; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzyldimethyltetradecylammonium +CH$NAME: benzyl-dimethyl-tetradecylazanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H42N +CH$EXACT_MASS: 332.331176764091 +CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 +CH$LINK: CAS 5285-67-6 +CH$LINK: PUBCHEM CID:8756 +CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8426 +CH$LINK: COMPTOX DTXSID3048360 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.031 min +MS$FOCUSED_ION: BASE_PEAK 332.3316 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.3312 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16831178 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0009000000-73cdb4673bcb281804f4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0546 C7H7+ 1 91.0542 3.95 + 240.2692 C16H34N+ 1 240.2686 2.61 + 332.3314 C23H42N+ 1 332.3312 0.69 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 91.0546 2434.2 2 + 240.2692 1554.9 1 + 332.3314 1031944.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA410605070APM.txt b/UFZ/MSBNK-UFZ-WANA410605070APM.txt new file mode 100644 index 00000000000..e7dd8f98433 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA410605070APM.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA410605070APM +RECORD_TITLE: Benzyldimethyltetradecylammonium; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzyldimethyltetradecylammonium +CH$NAME: benzyl-dimethyl-tetradecylazanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H42N +CH$EXACT_MASS: 332.331176764091 +CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 +CH$LINK: CAS 5285-67-6 +CH$LINK: PUBCHEM CID:8756 +CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8426 +CH$LINK: COMPTOX DTXSID3048360 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 12.031 min +MS$FOCUSED_ION: BASE_PEAK 332.3316 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.3312 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16831178 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0009000000-e58a09fa151d192c2359 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0541 C7H7+ 1 91.0542 -1.16 + 240.2681 C16H34N+ 1 240.2686 -2.16 + 332.3308 C23H42N+ 1 332.3312 -1.15 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 91.0541 52125.1 58 + 240.2681 92265.5 102 + 332.3308 894914.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA4106213166PM.txt b/UFZ/MSBNK-UFZ-WANA4106213166PM.txt new file mode 100644 index 00000000000..3642ad9b020 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4106213166PM.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA4106213166PM +RECORD_TITLE: Benzyldimethyltetradecylammonium; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzyldimethyltetradecylammonium +CH$NAME: benzyl-dimethyl-tetradecylazanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H42N +CH$EXACT_MASS: 332.331176764091 +CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 +CH$LINK: CAS 5285-67-6 +CH$LINK: PUBCHEM CID:8756 +CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8426 +CH$LINK: COMPTOX DTXSID3048360 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.950 min +MS$FOCUSED_ION: BASE_PEAK 332.3314 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.3312 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24419804 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-2d3c90548b40bfb02a4e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -3.3 + 58.0649 C3H8N+ 1 58.0651 -4.05 + 71.0853 C5H11+ 1 71.0855 -2.81 + 72.0806 C4H10N+ 1 72.0808 -1.82 + 91.0542 C7H7+ 1 91.0542 -0.26 + 240.2684 C16H34N+ 1 240.2686 -0.68 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 57.0697 76515.7 8 + 58.0649 2218689.5 242 + 71.0853 24977.1 2 + 72.0806 43268.8 4 + 91.0542 9150445 999 + 240.2684 841740.5 91 +// diff --git a/UFZ/MSBNK-UFZ-WANA4106237762PM.txt b/UFZ/MSBNK-UFZ-WANA4106237762PM.txt new file mode 100644 index 00000000000..f3f5c22b3a6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4106237762PM.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA4106237762PM +RECORD_TITLE: Benzyldimethyltetradecylammonium; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzyldimethyltetradecylammonium +CH$NAME: benzyl-dimethyl-tetradecylazanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H42N +CH$EXACT_MASS: 332.331176764091 +CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 +CH$LINK: CAS 5285-67-6 +CH$LINK: PUBCHEM CID:8756 +CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8426 +CH$LINK: COMPTOX DTXSID3048360 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.950 min +MS$FOCUSED_ION: BASE_PEAK 332.3314 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.3312 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24419804 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-09b7610a0fc88403df0d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -3.24 + 58.0649 C3H8N+ 1 58.0651 -4.25 + 65.0385 C5H5+ 1 65.0386 -1.01 + 71.0855 C5H11+ 1 71.0855 -0.45 + 72.0807 C4H10N+ 1 72.0808 -1.71 + 91.0542 C7H7+ 1 91.0542 -0.43 + 240.2684 C16H34N+ 1 240.2686 -0.81 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 57.0697 121497.3 10 + 58.0649 2347348 201 + 65.0385 41868.1 3 + 71.0855 48480.1 4 + 72.0807 73643.7 6 + 91.0542 11626516 999 + 240.2684 343431.4 29 +// diff --git a/UFZ/MSBNK-UFZ-WANA410625AF82PM.txt b/UFZ/MSBNK-UFZ-WANA410625AF82PM.txt new file mode 100644 index 00000000000..f2bc75c03e4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA410625AF82PM.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA410625AF82PM +RECORD_TITLE: Benzyldimethyltetradecylammonium; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Benzyldimethyltetradecylammonium +CH$NAME: benzyl-dimethyl-tetradecylazanium +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C23H42N +CH$EXACT_MASS: 332.331176764091 +CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 +CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 +CH$LINK: CAS 5285-67-6 +CH$LINK: PUBCHEM CID:8756 +CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 8426 +CH$LINK: COMPTOX DTXSID3048360 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.950 min +MS$FOCUSED_ION: BASE_PEAK 332.3314 +MS$FOCUSED_ION: PRECURSOR_M/Z 332.3312 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24419804 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0006-9000000000-fc0c6862b5c74fa36a86 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -4.77 + 58.0649 C3H8N+ 1 58.0651 -4.71 + 65.0384 C5H5+ 1 65.0386 -2.89 + 71.0853 C5H11+ 1 71.0855 -2.6 + 72.0807 C4H10N+ 1 72.0808 -1.71 + 91.0541 C7H7+ 1 91.0542 -0.85 + 240.2681 C16H34N+ 1 240.2686 -1.89 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 57.0696 124151.2 10 + 58.0649 2136617.2 181 + 65.0384 88738.6 7 + 71.0853 41621.1 3 + 72.0807 84043.4 7 + 91.0541 11767600 999 + 240.2681 70441.4 5 +// diff --git a/UFZ/MSBNK-UFZ-WANA410701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA410701AD6CPH.txt new file mode 100644 index 00000000000..beec4046eb6 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA410701AD6CPH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA410701AD6CPH +RECORD_TITLE: N,N-Dimethyltetradecylamine-N-oxide; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N,N-Dimethyltetradecylamine-N-oxide +CH$NAME: 1-Tetradecanamine, N,N-dimethyl-, N-oxide +CH$NAME: N,N-dimethyltetradecan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H35NO +CH$EXACT_MASS: 257.27186474 +CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)[O-] +CH$IUPAC: InChI=1S/C16H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2,3)18/h4-16H2,1-3H3 +CH$LINK: CAS 3332-27-2 +CH$LINK: PUBCHEM CID:18739 +CH$LINK: INCHIKEY ONHFWHCMZAJCFB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 17695 +CH$LINK: COMPTOX DTXSID2029660 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.803 min +MS$FOCUSED_ION: BASE_PEAK 258.2794 +MS$FOCUSED_ION: PRECURSOR_M/Z 258.2791 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15117801 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0090000000-b779b271d8eac229a4de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 258.2788 C16H36NO+ 1 258.2791 -1.39 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 258.2788 3008748 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA410703B085PH.txt b/UFZ/MSBNK-UFZ-WANA410703B085PH.txt new file mode 100644 index 00000000000..1b530296e05 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA410703B085PH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA410703B085PH +RECORD_TITLE: N,N-Dimethyltetradecylamine-N-oxide; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N,N-Dimethyltetradecylamine-N-oxide +CH$NAME: 1-Tetradecanamine, N,N-dimethyl-, N-oxide +CH$NAME: N,N-dimethyltetradecan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H35NO +CH$EXACT_MASS: 257.27186474 +CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)[O-] +CH$IUPAC: InChI=1S/C16H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2,3)18/h4-16H2,1-3H3 +CH$LINK: CAS 3332-27-2 +CH$LINK: PUBCHEM CID:18739 +CH$LINK: INCHIKEY ONHFWHCMZAJCFB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 17695 +CH$LINK: COMPTOX DTXSID2029660 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.803 min +MS$FOCUSED_ION: BASE_PEAK 258.2794 +MS$FOCUSED_ION: PRECURSOR_M/Z 258.2791 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15117801 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0090000000-b779b271d8eac229a4de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 258.2788 C16H36NO+ 1 258.2791 -1.27 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 258.2788 2417983.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA410705070APH.txt b/UFZ/MSBNK-UFZ-WANA410705070APH.txt new file mode 100644 index 00000000000..c57bf39f655 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA410705070APH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA410705070APH +RECORD_TITLE: N,N-Dimethyltetradecylamine-N-oxide; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N,N-Dimethyltetradecylamine-N-oxide +CH$NAME: 1-Tetradecanamine, N,N-dimethyl-, N-oxide +CH$NAME: N,N-dimethyltetradecan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H35NO +CH$EXACT_MASS: 257.27186474 +CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)[O-] +CH$IUPAC: InChI=1S/C16H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2,3)18/h4-16H2,1-3H3 +CH$LINK: CAS 3332-27-2 +CH$LINK: PUBCHEM CID:18739 +CH$LINK: INCHIKEY ONHFWHCMZAJCFB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 17695 +CH$LINK: COMPTOX DTXSID2029660 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.803 min +MS$FOCUSED_ION: BASE_PEAK 258.2794 +MS$FOCUSED_ION: PRECURSOR_M/Z 258.2791 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15117801 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0090000000-c24a7f729f39d10578c6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 240.2687 C16H34N+ 1 240.2686 0.32 + 258.2791 C16H36NO+ 1 258.2791 -0.21 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 240.2687 31354 19 + 258.2791 1643664.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA410711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA410711C9CFPH.txt new file mode 100644 index 00000000000..9dcfc6318e4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA410711C9CFPH.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UFZ-WANA410711C9CFPH +RECORD_TITLE: N,N-Dimethyltetradecylamine-N-oxide; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N,N-Dimethyltetradecylamine-N-oxide +CH$NAME: 1-Tetradecanamine, N,N-dimethyl-, N-oxide +CH$NAME: N,N-dimethyltetradecan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H35NO +CH$EXACT_MASS: 257.27186474 +CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)[O-] +CH$IUPAC: InChI=1S/C16H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2,3)18/h4-16H2,1-3H3 +CH$LINK: CAS 3332-27-2 +CH$LINK: PUBCHEM CID:18739 +CH$LINK: INCHIKEY ONHFWHCMZAJCFB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 17695 +CH$LINK: COMPTOX DTXSID2029660 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.745 min +MS$FOCUSED_ION: BASE_PEAK 258.2795 +MS$FOCUSED_ION: PRECURSOR_M/Z 258.2791 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 61812228 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-0090000000-3521da27f6729bedea4e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0597 C2H8NO+ 1 62.06 -4.99 + 69.0696 C5H9+ 1 69.0699 -4.28 + 71.0853 C5H11+ 1 71.0855 -3.09 + 83.0854 C6H11+ 1 83.0855 -1.52 + 85.101 C6H13+ 1 85.1012 -1.55 + 97.101 C7H13+ 1 97.1012 -1.38 + 240.2682 C16H34N+ 1 240.2686 -1.43 + 258.2787 C16H36NO+ 1 258.2791 -1.52 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 62.0597 855214.6 60 + 69.0696 16439.9 1 + 71.0853 132663.5 9 + 83.0854 22255.7 1 + 85.101 89742.4 6 + 97.101 17023.9 1 + 240.2682 1122031.4 79 + 258.2787 14161672 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA410713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA410713D9F1PH.txt new file mode 100644 index 00000000000..b722a89b126 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA410713D9F1PH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA410713D9F1PH +RECORD_TITLE: N,N-Dimethyltetradecylamine-N-oxide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N,N-Dimethyltetradecylamine-N-oxide +CH$NAME: 1-Tetradecanamine, N,N-dimethyl-, N-oxide +CH$NAME: N,N-dimethyltetradecan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H35NO +CH$EXACT_MASS: 257.27186474 +CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)[O-] +CH$IUPAC: InChI=1S/C16H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2,3)18/h4-16H2,1-3H3 +CH$LINK: CAS 3332-27-2 +CH$LINK: PUBCHEM CID:18739 +CH$LINK: INCHIKEY ONHFWHCMZAJCFB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 17695 +CH$LINK: COMPTOX DTXSID2029660 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.745 min +MS$FOCUSED_ION: BASE_PEAK 258.2795 +MS$FOCUSED_ION: PRECURSOR_M/Z 258.2791 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 61812228 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-4090000000-8d03bdc3ea37b29c1942 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -4.92 + 62.0597 C2H8NO+ 1 62.06 -4.74 + 69.0696 C5H9+ 1 69.0699 -3.94 + 71.0853 C5H11+ 1 71.0855 -3.19 + 83.0854 C6H11+ 1 83.0855 -1.61 + 85.101 C6H13+ 1 85.1012 -1.64 + 97.1008 C7H13+ 1 97.1012 -4.05 + 100.1119 C6H14N+ 1 100.1121 -2.03 + 114.1277 C7H16N+ 1 114.1277 0.15 + 240.2684 C16H34N+ 1 240.2686 -0.86 + 258.2789 C16H36NO+ 1 258.2791 -0.93 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 57.0696 305535.2 149 + 62.0597 718895.8 352 + 69.0696 11917.7 5 + 71.0853 183150.7 89 + 83.0854 15234 7 + 85.101 102118.5 50 + 97.1008 7364.2 3 + 100.1119 8599.2 4 + 114.1277 8545.5 4 + 240.2684 566834.9 278 + 258.2789 2036499.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA4107155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4107155BE0PH.txt new file mode 100644 index 00000000000..a6d98a20a3f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4107155BE0PH.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-UFZ-WANA4107155BE0PH +RECORD_TITLE: N,N-Dimethyltetradecylamine-N-oxide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: N,N-Dimethyltetradecylamine-N-oxide +CH$NAME: 1-Tetradecanamine, N,N-dimethyl-, N-oxide +CH$NAME: N,N-dimethyltetradecan-1-amine oxide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C16H35NO +CH$EXACT_MASS: 257.27186474 +CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)[O-] +CH$IUPAC: InChI=1S/C16H35NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17(2,3)18/h4-16H2,1-3H3 +CH$LINK: CAS 3332-27-2 +CH$LINK: PUBCHEM CID:18739 +CH$LINK: INCHIKEY ONHFWHCMZAJCFB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 17695 +CH$LINK: COMPTOX DTXSID2029660 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-270 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.745 min +MS$FOCUSED_ION: BASE_PEAK 258.2795 +MS$FOCUSED_ION: PRECURSOR_M/Z 258.2791 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 61812228 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-08fr-9030000000-bc2b6df3d4c23f03f1c6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -4.79 + 62.0597 C2H8NO+ 1 62.06 -4.86 + 69.0696 C5H9+ 1 69.0699 -4.28 + 71.0853 C5H11+ 1 71.0855 -3.19 + 83.0852 C6H11+ 1 83.0855 -3.45 + 85.1011 C6H13+ 1 85.1012 -1.37 + 100.1119 C6H14N+ 1 100.1121 -2.03 + 114.1276 C7H16N+ 1 114.1277 -0.78 + 226.2535 C15H32N+ 1 226.2529 2.42 + 240.2684 C16H34N+ 1 240.2686 -0.8 + 258.279 C16H36NO+ 1 258.2791 -0.7 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 57.0696 154088.7 592 + 62.0597 259650.7 999 + 69.0696 6464 24 + 71.0853 85184.6 327 + 83.0852 4034.4 15 + 85.1011 28178.5 108 + 100.1119 3984 15 + 114.1276 5795.7 22 + 226.2535 3569.8 13 + 240.2684 118214.9 454 + 258.279 101763.5 391 +// diff --git a/UFZ/MSBNK-UFZ-WANA411211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA411211C9CFPH.txt new file mode 100644 index 00000000000..3ad904eedc3 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA411211C9CFPH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA411211C9CFPH +RECORD_TITLE: 4-tert-Butylbenzenesulfonamide; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-tert-Butylbenzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H15NO2S +CH$EXACT_MASS: 213.08234972 +CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(N)(=O)=O +CH$IUPAC: InChI=1S/C10H15NO2S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H2,11,12,13) +CH$LINK: CAS 6292-59-7 +CH$LINK: PUBCHEM CID:222872 +CH$LINK: INCHIKEY KYDZEZNYRFJCSA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 193526 +CH$LINK: COMPTOX DTXSID70278754 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.307 min +MS$FOCUSED_ION: BASE_PEAK 358.238 +MS$FOCUSED_ION: PRECURSOR_M/Z 214.0896 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 135425.36 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0002-1900000000-6a465b1b68f2f4d96207 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0544 C7H7+ 1 91.0542 1.62 + 105.0702 C8H9+ 1 105.0699 2.84 + 151.1118 C10H15O+ 1 151.1117 0.62 + 197.063 C10H13O2S+ 1 197.0631 -0.19 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 91.0544 1216.4 300 + 105.0702 1836.6 453 + 151.1118 1296.7 320 + 197.063 4043.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA411213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA411213D9F1PH.txt new file mode 100644 index 00000000000..5455fc82940 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA411213D9F1PH.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-UFZ-WANA411213D9F1PH +RECORD_TITLE: 4-tert-Butylbenzenesulfonamide; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-tert-Butylbenzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H15NO2S +CH$EXACT_MASS: 213.08234972 +CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(N)(=O)=O +CH$IUPAC: InChI=1S/C10H15NO2S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H2,11,12,13) +CH$LINK: CAS 6292-59-7 +CH$LINK: PUBCHEM CID:222872 +CH$LINK: INCHIKEY KYDZEZNYRFJCSA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 193526 +CH$LINK: COMPTOX DTXSID70278754 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.307 min +MS$FOCUSED_ION: BASE_PEAK 358.238 +MS$FOCUSED_ION: PRECURSOR_M/Z 214.0896 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 135425.36 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4l-5900000000-4af16fbe977ddea1d81d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -3.11 + 77.0387 C6H5+ 1 77.0386 1.01 + 91.0543 C7H7+ 1 91.0542 0.37 + 93.0697 C7H9+ 1 93.0699 -1.46 + 105.07 C8H9+ 1 105.0699 1.39 + 131.0856 C10H11+ 1 131.0855 0.84 + 133.1015 C10H13+ 1 133.1012 2.09 + 151.1115 C10H15O+ 1 151.1117 -1.71 + 197.0639 C10H13O2S+ 1 197.0631 4.15 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 57.0697 1145.8 92 + 77.0387 2106.7 169 + 91.0543 9877.6 794 + 93.0697 1045.5 84 + 105.07 12421 999 + 131.0856 1794 144 + 133.1015 3206.3 257 + 151.1115 2973.4 239 + 197.0639 1584 127 +// diff --git a/UFZ/MSBNK-UFZ-WANA4112155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4112155BE0PH.txt new file mode 100644 index 00000000000..2334fe5fcfd --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4112155BE0PH.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-UFZ-WANA4112155BE0PH +RECORD_TITLE: 4-tert-Butylbenzenesulfonamide; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-tert-Butylbenzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H15NO2S +CH$EXACT_MASS: 213.08234972 +CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(N)(=O)=O +CH$IUPAC: InChI=1S/C10H15NO2S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H2,11,12,13) +CH$LINK: CAS 6292-59-7 +CH$LINK: PUBCHEM CID:222872 +CH$LINK: INCHIKEY KYDZEZNYRFJCSA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 193526 +CH$LINK: COMPTOX DTXSID70278754 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.307 min +MS$FOCUSED_ION: BASE_PEAK 358.238 +MS$FOCUSED_ION: PRECURSOR_M/Z 214.0896 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 135425.36 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4l-5900000000-524441f09f70b7f28203 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -1.18 + 77.0387 C6H5+ 1 77.0386 1.3 + 91.0543 C7H7+ 1 91.0542 1.04 + 93.0701 C7H9+ 1 93.0699 2.72 + 105.07 C8H9+ 1 105.0699 1.1 + 131.0857 C10H11+ 1 131.0855 1.42 + 133.1012 C10H13+ 1 133.1012 0.37 + 151.1119 C10H15O+ 1 151.1117 0.82 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 57.0698 1039.9 33 + 77.0387 2254 72 + 91.0543 22229.8 711 + 93.0701 4048.5 129 + 105.07 31228.7 999 + 131.0857 4977.8 159 + 133.1012 6170.2 197 + 151.1119 3197.5 102 +// diff --git a/UFZ/MSBNK-UFZ-WANA4112213166PH.txt b/UFZ/MSBNK-UFZ-WANA4112213166PH.txt new file mode 100644 index 00000000000..8a76fe38fdc --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4112213166PH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA4112213166PH +RECORD_TITLE: 4-tert-Butylbenzenesulfonamide; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-tert-Butylbenzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H15NO2S +CH$EXACT_MASS: 213.08234972 +CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(N)(=O)=O +CH$IUPAC: InChI=1S/C10H15NO2S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H2,11,12,13) +CH$LINK: CAS 6292-59-7 +CH$LINK: PUBCHEM CID:222872 +CH$LINK: INCHIKEY KYDZEZNYRFJCSA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 193526 +CH$LINK: COMPTOX DTXSID70278754 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.456 min +MS$FOCUSED_ION: BASE_PEAK 916.5253 +MS$FOCUSED_ION: PRECURSOR_M/Z 214.0896 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 766597.44 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4l-6900000000-ce3cff9417ccefb6af05 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 1 77.0386 0.88 + 91.0543 C7H7+ 1 91.0542 0.44 + 105.0699 C8H9+ 1 105.0699 0.43 + 115.0546 C9H7+ 1 115.0542 2.98 + 117.0699 C9H9+ 1 117.0699 0.32 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 77.0386 2090.2 113 + 91.0543 13871.2 754 + 105.0699 18360.2 999 + 115.0546 1425 77 + 117.0699 1160 63 +// diff --git a/UFZ/MSBNK-UFZ-WANA4112237762PH.txt b/UFZ/MSBNK-UFZ-WANA4112237762PH.txt new file mode 100644 index 00000000000..7add9a87572 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4112237762PH.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-UFZ-WANA4112237762PH +RECORD_TITLE: 4-tert-Butylbenzenesulfonamide; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-tert-Butylbenzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H15NO2S +CH$EXACT_MASS: 213.08234972 +CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(N)(=O)=O +CH$IUPAC: InChI=1S/C10H15NO2S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H2,11,12,13) +CH$LINK: CAS 6292-59-7 +CH$LINK: PUBCHEM CID:222872 +CH$LINK: INCHIKEY KYDZEZNYRFJCSA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 193526 +CH$LINK: COMPTOX DTXSID70278754 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.456 min +MS$FOCUSED_ION: BASE_PEAK 916.5253 +MS$FOCUSED_ION: PRECURSOR_M/Z 214.0896 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 766597.44 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4l-8900000000-49439732c04359b25267 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0384 C6H5+ 1 77.0386 -2.69 + 91.0544 C7H7+ 1 91.0542 1.61 + 105.07 C8H9+ 1 105.0699 0.86 + 117.0701 C9H9+ 1 117.0699 2.21 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 77.0384 1655.2 149 + 91.0544 9787.9 884 + 105.07 11054.3 999 + 117.0701 1156.2 104 +// diff --git a/UFZ/MSBNK-UFZ-WANA411225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA411225AF82PH.txt new file mode 100644 index 00000000000..2274b380e48 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA411225AF82PH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA411225AF82PH +RECORD_TITLE: 4-tert-Butylbenzenesulfonamide; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-tert-Butylbenzenesulfonamide +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C10H15NO2S +CH$EXACT_MASS: 213.08234972 +CH$SMILES: CC(C)(C)C1=CC=C(C=C1)S(N)(=O)=O +CH$IUPAC: InChI=1S/C10H15NO2S/c1-10(2,3)8-4-6-9(7-5-8)14(11,12)13/h4-7H,1-3H3,(H2,11,12,13) +CH$LINK: CAS 6292-59-7 +CH$LINK: PUBCHEM CID:222872 +CH$LINK: INCHIKEY KYDZEZNYRFJCSA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 193526 +CH$LINK: COMPTOX DTXSID70278754 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-225 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 9.456 min +MS$FOCUSED_ION: BASE_PEAK 916.5253 +MS$FOCUSED_ION: PRECURSOR_M/Z 214.0896 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 766597.44 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-052f-9700000000-0aaa8dc30b9b976927be +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 1 77.0386 0.78 + 91.0543 C7H7+ 1 91.0542 0.35 + 105.07 C8H9+ 1 105.0699 1.01 + 115.0541 C9H7+ 1 115.0542 -1.2 + 117.0702 C9H9+ 1 117.0699 2.67 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 77.0386 2595.4 329 + 91.0543 7875.8 999 + 105.07 6571.6 833 + 115.0541 1283.2 162 + 117.0702 1181.8 149 +// diff --git a/UFZ/MSBNK-UFZ-WANA411301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA411301AD6CPH.txt new file mode 100644 index 00000000000..5e4c10fe31c --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA411301AD6CPH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA411301AD6CPH +RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Piperine +CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H19NO3 +CH$EXACT_MASS: 285.136493468 +CH$SMILES: O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 +CH$IUPAC: InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ +CH$LINK: CAS 94-62-2 +CH$LINK: CHEBI 28821 +CH$LINK: KEGG C03882 +CH$LINK: PUBCHEM CID:638024 +CH$LINK: INCHIKEY MXXWOMGUGJBKIW-YPCIICBESA-N +CH$LINK: CHEMSPIDER 553590 +CH$LINK: COMPTOX DTXSID3021805 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.768 min +MS$FOCUSED_ION: BASE_PEAK 286.1439 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.1438 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26306790 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0090000000-bd2cff538d37d09c306a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 201.0541 C12H9O3+ 1 201.0546 -2.44 + 286.1431 C17H20NO3+ 1 286.1438 -2.48 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 201.0541 17351.4 6 + 286.1431 2848732.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA411303B085PH.txt b/UFZ/MSBNK-UFZ-WANA411303B085PH.txt new file mode 100644 index 00000000000..11a44a3e181 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA411303B085PH.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-UFZ-WANA411303B085PH +RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Piperine +CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H19NO3 +CH$EXACT_MASS: 285.136493468 +CH$SMILES: O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 +CH$IUPAC: InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ +CH$LINK: CAS 94-62-2 +CH$LINK: CHEBI 28821 +CH$LINK: KEGG C03882 +CH$LINK: PUBCHEM CID:638024 +CH$LINK: INCHIKEY MXXWOMGUGJBKIW-YPCIICBESA-N +CH$LINK: CHEMSPIDER 553590 +CH$LINK: COMPTOX DTXSID3021805 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.768 min +MS$FOCUSED_ION: BASE_PEAK 286.1439 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.1438 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26306790 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-000i-0090000000-e6942c157d36e391d8d6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.0807 C5H10N+ 1 84.0808 -0.63 + 86.0961 C5H12N+ 1 86.0964 -3.38 + 112.0761 C6H10NO+ 1 112.0757 3.37 + 135.0441 C8H7O2+ 1 135.0441 0.14 + 173.0589 C11H9O2+ 1 173.0597 -4.42 + 201.0542 C12H9O3+ 1 201.0546 -2.06 + 286.1432 C17H20NO3+ 1 286.1438 -2.16 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 84.0807 3723.9 1 + 86.0961 4287.2 1 + 112.0761 7610.8 2 + 135.0441 5572.1 1 + 173.0589 3299.6 1 + 201.0542 196349.2 69 + 286.1432 2830888.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA411305070APH.txt b/UFZ/MSBNK-UFZ-WANA411305070APH.txt new file mode 100644 index 00000000000..4c444e4f8f5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA411305070APH.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-UFZ-WANA411305070APH +RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Piperine +CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H19NO3 +CH$EXACT_MASS: 285.136493468 +CH$SMILES: O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 +CH$IUPAC: InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ +CH$LINK: CAS 94-62-2 +CH$LINK: CHEBI 28821 +CH$LINK: KEGG C03882 +CH$LINK: PUBCHEM CID:638024 +CH$LINK: INCHIKEY MXXWOMGUGJBKIW-YPCIICBESA-N +CH$LINK: CHEMSPIDER 553590 +CH$LINK: COMPTOX DTXSID3021805 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.768 min +MS$FOCUSED_ION: BASE_PEAK 286.1439 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.1438 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26306790 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0f79-0090000000-340606e37465fdf9f85c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.0805 C5H10N+ 1 84.0808 -2.99 + 86.0962 C5H12N+ 1 86.0964 -2.59 + 112.0754 C6H10NO+ 1 112.0757 -2.21 + 135.0438 C8H7O2+ 1 135.0441 -1.89 + 143.0488 C10H7O+ 1 143.0491 -2.27 + 150.091 C9H12NO+ 1 150.0913 -2.34 + 151.099 C9H13NO+ 1 151.0992 -1.33 + 171.0439 C11H7O2+ 1 171.0441 -0.92 + 173.0593 C11H9O2+ 1 173.0597 -2.57 + 185.096 C13H13O+ 1 185.0961 -0.56 + 201.0542 C12H9O3+ 1 201.0546 -1.98 + 215.1068 C14H15O2+ 1 215.1067 0.53 + 286.1432 C17H20NO3+ 1 286.1438 -2.05 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 84.0805 21573.7 17 + 86.0962 18952.7 15 + 112.0754 44576.1 36 + 135.0438 87312.9 71 + 143.0488 3872.9 3 + 150.091 5451.4 4 + 151.099 7067.9 5 + 171.0439 7366.9 6 + 173.0593 18405.4 15 + 185.096 1977.2 1 + 201.0542 716188.8 587 + 215.1068 4966.2 4 + 286.1432 1217738.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA411311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA411311C9CFPH.txt new file mode 100644 index 00000000000..c97031325b4 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA411311C9CFPH.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-UFZ-WANA411311C9CFPH +RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Piperine +CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H19NO3 +CH$EXACT_MASS: 285.136493468 +CH$SMILES: O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 +CH$IUPAC: InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ +CH$LINK: CAS 94-62-2 +CH$LINK: CHEBI 28821 +CH$LINK: KEGG C03882 +CH$LINK: PUBCHEM CID:638024 +CH$LINK: INCHIKEY MXXWOMGUGJBKIW-YPCIICBESA-N +CH$LINK: CHEMSPIDER 553590 +CH$LINK: COMPTOX DTXSID3021805 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.792 min +MS$FOCUSED_ION: BASE_PEAK 286.144 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.1438 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19486782 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udr-0290000000-53642f711b0069080bb3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0696 C5H9+ 1 69.0699 -4.28 + 70.065 C4H8N+ 1 70.0651 -1.84 + 84.0806 C5H10N+ 1 84.0808 -2.54 + 86.0962 C5H12N+ 1 86.0964 -2.56 + 112.0754 C6H10NO+ 1 112.0757 -2.29 + 115.054 C9H7+ 1 115.0542 -1.61 + 134.0962 C9H12N+ 1 134.0964 -1.55 + 135.0438 C8H7O2+ 1 135.0441 -2.11 + 143.0488 C10H7O+ 1 143.0491 -2.31 + 150.091 C9H12NO+ 1 150.0913 -2 + 151.0989 C9H13NO+ 1 151.0992 -1.99 + 159.0438 C10H7O2+ 1 159.0441 -1.64 + 161.059 C10H9O2+ 1 161.0597 -4.28 + 171.0437 C11H7O2+ 1 171.0441 -1.99 + 173.0594 C11H9O2+ 1 173.0597 -1.96 + 185.0954 C13H13O+ 1 185.0961 -3.85 + 201.0542 C12H9O3+ 1 201.0546 -2.15 + 203.0701 C12H11O3+ 1 203.0703 -0.68 + 215.1058 C14H15O2+ 1 215.1067 -3.88 + 258.149 C16H20NO2+ 1 258.1489 0.63 + 286.1432 C17H20NO3+ 1 286.1438 -1.92 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 69.0696 44259.2 17 + 70.065 2779.9 1 + 84.0806 74443.8 30 + 86.0962 74223.7 29 + 112.0754 207604.3 83 + 115.054 20446.9 8 + 134.0962 9184.3 3 + 135.0438 537788.9 217 + 143.0488 61796.6 24 + 150.091 20424.7 8 + 151.0989 54021.5 21 + 159.0438 24943 10 + 161.059 3878 1 + 171.0437 71844.2 28 + 173.0594 96897.1 39 + 185.0954 10255.1 4 + 201.0542 2475766 999 + 203.0701 2824.5 1 + 215.1058 16777.8 6 + 258.149 4856.2 1 + 286.1432 864868.3 348 +// diff --git a/UFZ/MSBNK-UFZ-WANA411313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA411313D9F1PH.txt new file mode 100644 index 00000000000..c055019dd7b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA411313D9F1PH.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-UFZ-WANA411313D9F1PH +RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Piperine +CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H19NO3 +CH$EXACT_MASS: 285.136493468 +CH$SMILES: O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 +CH$IUPAC: InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ +CH$LINK: CAS 94-62-2 +CH$LINK: CHEBI 28821 +CH$LINK: KEGG C03882 +CH$LINK: PUBCHEM CID:638024 +CH$LINK: INCHIKEY MXXWOMGUGJBKIW-YPCIICBESA-N +CH$LINK: CHEMSPIDER 553590 +CH$LINK: COMPTOX DTXSID3021805 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.792 min +MS$FOCUSED_ION: BASE_PEAK 286.144 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.1438 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19486782 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0690000000-f23c36e3a27c8f19aa39 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0696 C5H9+ 1 69.0699 -4.61 + 84.0805 C5H10N+ 1 84.0808 -2.81 + 86.0962 C5H12N+ 1 86.0964 -2.73 + 112.0754 C6H10NO+ 1 112.0757 -2.36 + 115.0539 C9H7+ 1 115.0542 -2.41 + 117.0697 C9H9+ 1 117.0699 -1.9 + 131.049 C9H7O+ 1 131.0491 -1.19 + 134.0961 C9H12N+ 1 134.0964 -2.57 + 135.0437 C8H7O2+ 1 135.0441 -2.33 + 143.0488 C10H7O+ 1 143.0491 -2.42 + 150.0908 C9H12NO+ 1 150.0913 -3.52 + 151.0988 C9H13NO+ 1 151.0992 -2.19 + 159.0437 C10H7O2+ 1 159.0441 -2.12 + 161.059 C10H9O2+ 1 161.0597 -4.28 + 171.0437 C11H7O2+ 1 171.0441 -2.17 + 173.0593 C11H9O2+ 1 173.0597 -2.57 + 185.0956 C13H13O+ 1 185.0961 -2.53 + 201.0541 C12H9O3+ 1 201.0546 -2.46 + 215.1057 C14H15O2+ 1 215.1067 -4.52 + 218.1169 C13H16NO2+ 1 218.1176 -2.88 + 258.1489 C16H20NO2+ 1 258.1489 0.15 + 268.1324 C17H18NO2+ 1 268.1332 -3.09 + 286.1431 C17H20NO3+ 1 286.1438 -2.24 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 69.0696 83083.8 46 + 84.0805 53521.8 29 + 86.0962 55001.9 30 + 112.0754 161511.6 89 + 115.0539 93105 51 + 117.0697 8279.3 4 + 131.049 2558.8 1 + 134.0961 10198.2 5 + 135.0437 546044.9 304 + 143.0488 180286.5 100 + 150.0908 13944.6 7 + 151.0988 64331.5 35 + 159.0437 50238.2 27 + 161.059 4043 2 + 171.0437 198613.5 110 + 173.0593 123659.4 68 + 185.0956 12249.1 6 + 201.0541 1793944.9 999 + 215.1057 7536.5 4 + 218.1169 3412 1 + 258.1489 5723.2 3 + 268.1324 2634.1 1 + 286.1431 119073.9 66 +// diff --git a/UFZ/MSBNK-UFZ-WANA4113155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4113155BE0PH.txt new file mode 100644 index 00000000000..83ece0a1c26 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4113155BE0PH.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-UFZ-WANA4113155BE0PH +RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Piperine +CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H19NO3 +CH$EXACT_MASS: 285.136493468 +CH$SMILES: O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 +CH$IUPAC: InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ +CH$LINK: CAS 94-62-2 +CH$LINK: CHEBI 28821 +CH$LINK: KEGG C03882 +CH$LINK: PUBCHEM CID:638024 +CH$LINK: INCHIKEY MXXWOMGUGJBKIW-YPCIICBESA-N +CH$LINK: CHEMSPIDER 553590 +CH$LINK: COMPTOX DTXSID3021805 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.792 min +MS$FOCUSED_ION: BASE_PEAK 286.144 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.1438 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19486782 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0udi-0950000000-77487cf68b851c46398b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0697 C5H9+ 1 69.0699 -2.73 + 70.065 C4H8N+ 1 70.0651 -1.51 + 84.0807 C5H10N+ 1 84.0808 -1.18 + 86.0964 C5H12N+ 1 86.0964 -0.87 + 112.0756 C6H10NO+ 1 112.0757 -0.73 + 115.0541 C9H7+ 1 115.0542 -0.75 + 117.0698 C9H9+ 1 117.0699 -0.27 + 131.0489 C9H7O+ 1 131.0491 -2.01 + 134.0963 C9H12N+ 1 134.0964 -0.86 + 135.044 C8H7O2+ 1 135.0441 -0.64 + 143.049 C10H7O+ 1 143.0491 -0.71 + 150.0913 C9H12NO+ 1 150.0913 0.03 + 151.099 C9H13NO+ 1 151.0992 -0.88 + 159.0439 C10H7O2+ 1 159.0441 -0.68 + 161.0594 C10H9O2+ 1 161.0597 -1.72 + 171.044 C11H7O2+ 1 171.0441 -0.48 + 173.0595 C11H9O2+ 1 173.0597 -0.99 + 185.0957 C13H13O+ 1 185.0961 -1.95 + 201.0544 C12H9O3+ 1 201.0546 -1.01 + 218.1177 C13H16NO2+ 1 218.1176 0.69 + 258.1485 C16H20NO2+ 1 258.1489 -1.5 + 286.1436 C17H20NO3+ 1 286.1438 -0.64 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 69.0697 70056.9 105 + 70.065 2961.3 4 + 84.0807 23287.1 35 + 86.0964 22000 33 + 112.0756 62804.4 94 + 115.0541 188224.2 283 + 117.0698 13637.7 20 + 131.0489 3758.1 5 + 134.0963 5160.7 7 + 135.044 312466.9 470 + 143.049 226336.4 340 + 150.0913 7370.5 11 + 151.099 38370.7 57 + 159.0439 52530.7 79 + 161.0594 4316.2 6 + 171.044 198892.6 299 + 173.0595 82479.4 124 + 185.0957 4184 6 + 201.0544 664154.4 999 + 218.1177 3073.1 4 + 258.1485 2882.4 4 + 286.1436 7986.1 12 +// diff --git a/UFZ/MSBNK-UFZ-WANA4113213166PH.txt b/UFZ/MSBNK-UFZ-WANA4113213166PH.txt new file mode 100644 index 00000000000..5011c22ae20 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4113213166PH.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-UFZ-WANA4113213166PH +RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Piperine +CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H19NO3 +CH$EXACT_MASS: 285.136493468 +CH$SMILES: O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 +CH$IUPAC: InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ +CH$LINK: CAS 94-62-2 +CH$LINK: CHEBI 28821 +CH$LINK: KEGG C03882 +CH$LINK: PUBCHEM CID:638024 +CH$LINK: INCHIKEY MXXWOMGUGJBKIW-YPCIICBESA-N +CH$LINK: CHEMSPIDER 553590 +CH$LINK: COMPTOX DTXSID3021805 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.786 min +MS$FOCUSED_ION: BASE_PEAK 286.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.1438 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14650078 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0gic-0920000000-cbac58b8a2f4dc3a5ff5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0695 C5H9+ 1 69.0699 -4.83 + 70.0649 C4H8N+ 1 70.0651 -3.37 + 77.0384 C6H5+ 1 77.0386 -2.29 + 79.0539 C6H7+ 1 79.0542 -3.54 + 81.057 C5H7N+ 1 81.0573 -3.67 + 84.0805 C5H10N+ 1 84.0808 -3.33 + 86.0962 C5H12N+ 1 86.0964 -2.9 + 91.0538 C7H7+ 1 91.0542 -4.17 + 103.054 C8H7+ 1 103.0542 -2.37 + 105.0331 C7H5O+ 1 105.0335 -3.92 + 112.0754 C6H10NO+ 1 112.0757 -2.76 + 115.0539 C9H7+ 1 115.0542 -2.86 + 117.0695 C9H9+ 1 117.0699 -3.39 + 122.0961 C8H12N+ 1 122.0964 -2.36 + 129.0693 C10H9+ 1 129.0699 -4.22 + 131.0488 C9H7O+ 1 131.0491 -2.46 + 134.0961 C9H12N+ 1 134.0964 -2.77 + 135.0437 C8H7O2+ 1 135.0441 -2.64 + 143.0488 C10H7O+ 1 143.0491 -2.72 + 145.0642 C10H9O+ 1 145.0648 -3.74 + 150.0911 C9H12NO+ 1 150.0913 -1.57 + 151.0987 C9H13NO+ 1 151.0992 -2.98 + 159.0436 C10H7O2+ 1 159.0441 -2.96 + 161.0594 C10H9O2+ 1 161.0597 -2.07 + 171.0436 C11H7O2+ 1 171.0441 -2.63 + 172.0524 C11H8O2+ 1 172.0519 2.8 + 173.0592 C11H9O2+ 1 173.0597 -2.95 + 185.0955 C13H13O+ 1 185.0961 -3.03 + 201.054 C12H9O3+ 1 201.0546 -2.84 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 69.0695 208822.2 203 + 70.0649 5815.9 5 + 77.0384 5299 5 + 79.0539 13556.5 13 + 81.057 9607 9 + 84.0805 48449.2 47 + 86.0962 39454.1 38 + 91.0538 3027 2 + 103.054 19676.4 19 + 105.0331 7034.3 6 + 112.0754 87607.9 85 + 115.0539 1025931.4 999 + 117.0695 55263.3 53 + 122.0961 11015.3 10 + 129.0693 3681.4 3 + 131.0488 10968 10 + 134.0961 12162.4 11 + 135.0437 719645.3 700 + 143.0488 787541.8 766 + 145.0642 23115 22 + 150.0911 10267.2 9 + 151.0987 75757.6 73 + 159.0436 169360.4 164 + 161.0594 5229.9 5 + 171.0436 541896.3 527 + 172.0524 3945.5 3 + 173.0592 165253.4 160 + 185.0955 3995.2 3 + 201.054 864232.6 841 +// diff --git a/UFZ/MSBNK-UFZ-WANA4113237762PH.txt b/UFZ/MSBNK-UFZ-WANA4113237762PH.txt new file mode 100644 index 00000000000..94109da4d13 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4113237762PH.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-UFZ-WANA4113237762PH +RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Piperine +CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H19NO3 +CH$EXACT_MASS: 285.136493468 +CH$SMILES: O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 +CH$IUPAC: InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ +CH$LINK: CAS 94-62-2 +CH$LINK: CHEBI 28821 +CH$LINK: KEGG C03882 +CH$LINK: PUBCHEM CID:638024 +CH$LINK: INCHIKEY MXXWOMGUGJBKIW-YPCIICBESA-N +CH$LINK: CHEMSPIDER 553590 +CH$LINK: COMPTOX DTXSID3021805 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.786 min +MS$FOCUSED_ION: BASE_PEAK 286.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.1438 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14650078 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014l-0900000000-12791cc833b7d30356fe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0383 C6H5+ 1 77.0386 -3.48 + 79.054 C6H7+ 1 79.0542 -3.44 + 81.057 C5H7N+ 1 81.0573 -3.95 + 84.0805 C5H10N+ 1 84.0808 -2.96 + 86.0961 C5H12N+ 1 86.0964 -3.34 + 91.0538 C7H7+ 1 91.0542 -4.59 + 103.0539 C8H7+ 1 103.0542 -2.82 + 105.0332 C7H5O+ 1 105.0335 -3.12 + 112.0754 C6H10NO+ 1 112.0757 -2.97 + 115.0539 C9H7+ 1 115.0542 -3.05 + 117.0695 C9H9+ 1 117.0699 -3.46 + 122.0961 C8H12N+ 1 122.0964 -2.86 + 127.0541 C10H7+ 1 127.0542 -0.87 + 129.07 C10H9+ 1 129.0699 0.63 + 131.0489 C9H7O+ 1 131.0491 -2.11 + 134.0961 C9H12N+ 1 134.0964 -2.2 + 135.0437 C8H7O2+ 1 135.0441 -2.87 + 143.0487 C10H7O+ 1 143.0491 -3.04 + 145.0643 C10H9O+ 1 145.0648 -3.64 + 150.091 C9H12NO+ 1 150.0913 -2.59 + 151.0987 C9H13NO+ 1 151.0992 -3.39 + 159.0436 C10H7O2+ 1 159.0441 -3.16 + 171.0435 C11H7O2+ 1 171.0441 -2.99 + 173.0591 C11H9O2+ 1 173.0597 -3.3 + 201.054 C12H9O3+ 1 201.0546 -3.22 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 77.0383 13715.9 14 + 79.054 17059.4 17 + 81.057 8318.1 8 + 84.0805 25363.1 26 + 86.0961 16070.1 16 + 91.0538 4384.2 4 + 103.0539 27569.4 28 + 105.0332 16234.9 16 + 112.0754 25535.2 26 + 115.0539 972088.2 999 + 117.0695 37999.1 39 + 122.0961 11216.3 11 + 127.0541 5299.7 5 + 129.07 2199.9 2 + 131.0489 7563.7 7 + 134.0961 5506.7 5 + 135.0437 384867.5 395 + 143.0487 513844.7 528 + 145.0643 9383.6 9 + 150.091 7603.7 7 + 151.0987 33138.9 34 + 159.0436 93190.9 95 + 171.0435 238542.9 245 + 173.0591 64637.2 66 + 201.054 216367.2 222 +// diff --git a/UFZ/MSBNK-UFZ-WANA411325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA411325AF82PH.txt new file mode 100644 index 00000000000..f1887d3c025 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA411325AF82PH.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-UFZ-WANA411325AF82PH +RECORD_TITLE: Piperine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Piperine +CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C17H19NO3 +CH$EXACT_MASS: 285.136493468 +CH$SMILES: O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1 +CH$IUPAC: InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+ +CH$LINK: CAS 94-62-2 +CH$LINK: CHEBI 28821 +CH$LINK: KEGG C03882 +CH$LINK: PUBCHEM CID:638024 +CH$LINK: INCHIKEY MXXWOMGUGJBKIW-YPCIICBESA-N +CH$LINK: CHEMSPIDER 553590 +CH$LINK: COMPTOX DTXSID3021805 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-300 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 11.786 min +MS$FOCUSED_ION: BASE_PEAK 286.1441 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.1438 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14650078 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-014i-0900000000-2acfeba99538c4c88ddd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0696 C5H9+ 1 69.0699 -4.61 + 70.0649 C4H8N+ 1 70.0651 -3.69 + 77.0383 C6H5+ 1 77.0386 -3.48 + 79.054 C6H7+ 1 79.0542 -3.06 + 81.057 C5H7N+ 1 81.0573 -3.39 + 84.0806 C5H10N+ 1 84.0808 -2.51 + 86.0962 C5H12N+ 1 86.0964 -2.9 + 91.054 C7H7+ 1 91.0542 -2.08 + 103.054 C8H7+ 1 103.0542 -2.22 + 105.0333 C7H5O+ 1 105.0335 -2.25 + 112.0754 C6H10NO+ 1 112.0757 -2.49 + 115.054 C9H7+ 1 115.0542 -2.39 + 117.0695 C9H9+ 1 117.0699 -2.8 + 122.0961 C8H12N+ 1 122.0964 -2.55 + 127.0541 C10H7+ 1 127.0542 -0.93 + 129.0695 C10H9+ 1 129.0699 -2.8 + 131.0487 C9H7O+ 1 131.0491 -3.04 + 134.0963 C9H12N+ 1 134.0964 -0.84 + 135.0437 C8H7O2+ 1 135.0441 -2.31 + 143.0488 C10H7O+ 1 143.0491 -2.4 + 145.0643 C10H9O+ 1 145.0648 -3.21 + 150.0911 C9H12NO+ 1 150.0913 -1.57 + 151.0988 C9H13NO+ 1 151.0992 -2.28 + 159.0437 C10H7O2+ 1 159.0441 -2.48 + 161.0594 C10H9O2+ 1 161.0597 -1.6 + 171.0437 C11H7O2+ 1 171.0441 -2.27 + 172.0511 C11H8O2+ 1 172.0519 -4.39 + 173.0593 C11H9O2+ 1 173.0597 -2.33 + 201.0541 C12H9O3+ 1 201.0546 -2.62 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 69.0696 60187.6 71 + 70.0649 2222.7 2 + 77.0383 18127.1 21 + 79.054 18835.8 22 + 81.057 6944.5 8 + 84.0806 10747.6 12 + 86.0962 8106.9 9 + 91.054 3422.5 4 + 103.054 28841.7 34 + 105.0333 18781.3 22 + 112.0754 7294.8 8 + 115.054 835558.9 999 + 117.0695 21887.5 26 + 122.0961 7058.2 8 + 127.0541 3652.2 4 + 129.0695 1398.9 1 + 131.0487 4381 5 + 134.0963 2754.2 3 + 135.0437 206062.4 246 + 143.0488 270144.2 322 + 145.0643 4633.1 5 + 150.0911 5273.2 6 + 151.0988 10369.8 12 + 159.0437 41065.6 49 + 161.0594 1559.3 1 + 171.0437 89844.2 107 + 172.0511 2387.1 2 + 173.0593 19479 23 + 201.0541 46448.3 55 +// diff --git a/UFZ/MSBNK-UFZ-WANA411401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA411401AD6CPH.txt new file mode 100644 index 00000000000..b439d7c6a69 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA411401AD6CPH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA411401AD6CPH +RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Hydroxycoumarin +CH$NAME: 4-hydroxychromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6O3 +CH$EXACT_MASS: 162.031694052 +CH$SMILES: OC1=CC(=O)OC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H +CH$LINK: CAS 1076-38-6 +CH$LINK: CHEBI 40070 +CH$LINK: KEGG C20414 +CH$LINK: PUBCHEM CID:54682930 +CH$LINK: INCHIKEY VXIXUWQIVKSKSA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10254753 +CH$LINK: COMPTOX DTXSID8061472 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.979 min +MS$FOCUSED_ION: BASE_PEAK 163.0393 +MS$FOCUSED_ION: PRECURSOR_M/Z 163.039 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10690274 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0900000000-237ae2beaaeed5e08a7d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 163.0387 C9H7O3+ 1 163.039 -1.64 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 163.0387 3637590.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA411403B085PH.txt b/UFZ/MSBNK-UFZ-WANA411403B085PH.txt new file mode 100644 index 00000000000..ba1fa14897e --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA411403B085PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA411403B085PH +RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Hydroxycoumarin +CH$NAME: 4-hydroxychromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6O3 +CH$EXACT_MASS: 162.031694052 +CH$SMILES: OC1=CC(=O)OC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H +CH$LINK: CAS 1076-38-6 +CH$LINK: CHEBI 40070 +CH$LINK: KEGG C20414 +CH$LINK: PUBCHEM CID:54682930 +CH$LINK: INCHIKEY VXIXUWQIVKSKSA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10254753 +CH$LINK: COMPTOX DTXSID8061472 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.979 min +MS$FOCUSED_ION: BASE_PEAK 163.0393 +MS$FOCUSED_ION: PRECURSOR_M/Z 163.039 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10690274 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0900000000-237ae2beaaeed5e08a7d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 163.0387 C9H7O3+ 1 163.039 -1.55 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 163.0387 3511689.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA411405070APH.txt b/UFZ/MSBNK-UFZ-WANA411405070APH.txt new file mode 100644 index 00000000000..852f5b53c0d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA411405070APH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA411405070APH +RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Hydroxycoumarin +CH$NAME: 4-hydroxychromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6O3 +CH$EXACT_MASS: 162.031694052 +CH$SMILES: OC1=CC(=O)OC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H +CH$LINK: CAS 1076-38-6 +CH$LINK: CHEBI 40070 +CH$LINK: KEGG C20414 +CH$LINK: PUBCHEM CID:54682930 +CH$LINK: INCHIKEY VXIXUWQIVKSKSA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10254753 +CH$LINK: COMPTOX DTXSID8061472 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.979 min +MS$FOCUSED_ION: BASE_PEAK 163.0393 +MS$FOCUSED_ION: PRECURSOR_M/Z 163.039 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10690274 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0900000000-571a737feb9b1a60ac1c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0487 C6H7O+ 1 95.0491 -4.28 + 121.0282 C7H5O2+ 1 121.0284 -1.47 + 163.0387 C9H7O3+ 1 163.039 -1.74 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 95.0487 3171.1 1 + 121.0282 16155.3 5 + 163.0387 2768439.8 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA411411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA411411C9CFPH.txt new file mode 100644 index 00000000000..75bafcefb9b --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA411411C9CFPH.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-UFZ-WANA411411C9CFPH +RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Hydroxycoumarin +CH$NAME: 4-hydroxychromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6O3 +CH$EXACT_MASS: 162.031694052 +CH$SMILES: OC1=CC(=O)OC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H +CH$LINK: CAS 1076-38-6 +CH$LINK: CHEBI 40070 +CH$LINK: KEGG C20414 +CH$LINK: PUBCHEM CID:54682930 +CH$LINK: INCHIKEY VXIXUWQIVKSKSA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10254753 +CH$LINK: COMPTOX DTXSID8061472 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.949 min +MS$FOCUSED_ION: BASE_PEAK 163.0391 +MS$FOCUSED_ION: PRECURSOR_M/Z 163.039 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11729993 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0900000000-b59c85ad4838c9600646 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9968 C3HO2+ 1 68.9971 -4.59 + 91.054 C7H7+ 1 91.0542 -2.4 + 95.0489 C6H7O+ 1 95.0491 -2.09 + 119.0489 C8H7O+ 1 119.0491 -2.44 + 121.0281 C7H5O2+ 1 121.0284 -2.39 + 163.0386 C9H7O3+ 1 163.039 -2.41 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 68.9968 20132.4 3 + 91.054 56540.4 10 + 95.0489 41234.2 7 + 119.0489 36486.1 7 + 121.0281 253710 49 + 163.0386 5169305.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA411413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA411413D9F1PH.txt new file mode 100644 index 00000000000..a7b86aefc21 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA411413D9F1PH.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-UFZ-WANA411413D9F1PH +RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Hydroxycoumarin +CH$NAME: 4-hydroxychromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6O3 +CH$EXACT_MASS: 162.031694052 +CH$SMILES: OC1=CC(=O)OC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H +CH$LINK: CAS 1076-38-6 +CH$LINK: CHEBI 40070 +CH$LINK: KEGG C20414 +CH$LINK: PUBCHEM CID:54682930 +CH$LINK: INCHIKEY VXIXUWQIVKSKSA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10254753 +CH$LINK: COMPTOX DTXSID8061472 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.949 min +MS$FOCUSED_ION: BASE_PEAK 163.0391 +MS$FOCUSED_ION: PRECURSOR_M/Z 163.039 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11729993 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03di-0900000000-e05249484ff9466ec4da +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9968 C3HO2+ 1 68.9971 -3.81 + 77.0384 C6H5+ 1 77.0386 -1.96 + 79.054 C6H7+ 1 79.0542 -2.92 + 91.0541 C7H7+ 1 91.0542 -1.81 + 93.0332 C6H5O+ 1 93.0335 -2.68 + 95.049 C6H7O+ 1 95.0491 -1.69 + 107.0491 C7H7O+ 1 107.0491 -0.13 + 119.049 C8H7O+ 1 119.0491 -1.48 + 121.0282 C7H5O2+ 1 121.0284 -1.76 + 139.0391 C7H7O3+ 1 139.039 0.63 + 163.0387 C9H7O3+ 1 163.039 -1.84 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 68.9968 93898.1 21 + 77.0384 10813.2 2 + 79.054 7102.3 1 + 91.0541 230439.3 52 + 93.0332 8831 2 + 95.049 173563.5 39 + 107.0491 8056.1 1 + 119.049 95898.3 21 + 121.0282 938509.3 214 + 139.0391 4877.3 1 + 163.0387 4376177 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA4114155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4114155BE0PH.txt new file mode 100644 index 00000000000..995a90bf460 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4114155BE0PH.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-UFZ-WANA4114155BE0PH +RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Hydroxycoumarin +CH$NAME: 4-hydroxychromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6O3 +CH$EXACT_MASS: 162.031694052 +CH$SMILES: OC1=CC(=O)OC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H +CH$LINK: CAS 1076-38-6 +CH$LINK: CHEBI 40070 +CH$LINK: KEGG C20414 +CH$LINK: PUBCHEM CID:54682930 +CH$LINK: INCHIKEY VXIXUWQIVKSKSA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10254753 +CH$LINK: COMPTOX DTXSID8061472 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.949 min +MS$FOCUSED_ION: BASE_PEAK 163.0391 +MS$FOCUSED_ION: PRECURSOR_M/Z 163.039 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11729993 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-03k9-1900000000-548158dfc8d23f877c15 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9968 C3HO2+ 1 68.9971 -4.25 + 77.0383 C6H5+ 1 77.0386 -3.35 + 79.054 C6H7+ 1 79.0542 -2.63 + 91.054 C7H7+ 1 91.0542 -2.31 + 93.0333 C6H5O+ 1 93.0335 -2.02 + 95.0489 C6H7O+ 1 95.0491 -2.09 + 107.0488 C7H7O+ 1 107.0491 -2.84 + 119.0489 C8H7O+ 1 119.0491 -1.73 + 121.0281 C7H5O2+ 1 121.0284 -2.27 + 139.0386 C7H7O3+ 1 139.039 -2.67 + 145.0281 C9H5O2+ 1 145.0284 -1.8 + 163.0386 C9H7O3+ 1 163.039 -2.13 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 68.9968 235717.2 69 + 77.0383 24297 7 + 79.054 24566.6 7 + 91.054 541582.8 159 + 93.0333 35589.8 10 + 95.0489 335585.3 98 + 107.0488 20702.1 6 + 119.0489 145586.6 42 + 121.0281 1991749.6 587 + 139.0386 13287.4 3 + 145.0281 5685.5 1 + 163.0386 3389555.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA4114213166PH.txt b/UFZ/MSBNK-UFZ-WANA4114213166PH.txt new file mode 100644 index 00000000000..a290b8450b5 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4114213166PH.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-UFZ-WANA4114213166PH +RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Hydroxycoumarin +CH$NAME: 4-hydroxychromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6O3 +CH$EXACT_MASS: 162.031694052 +CH$SMILES: OC1=CC(=O)OC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H +CH$LINK: CAS 1076-38-6 +CH$LINK: CHEBI 40070 +CH$LINK: KEGG C20414 +CH$LINK: PUBCHEM CID:54682930 +CH$LINK: INCHIKEY VXIXUWQIVKSKSA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10254753 +CH$LINK: COMPTOX DTXSID8061472 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.999 min +MS$FOCUSED_ION: BASE_PEAK 163.039 +MS$FOCUSED_ION: PRECURSOR_M/Z 163.039 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13408374 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0229-3900000000-0edd625e60bef7246700 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9968 C3HO2+ 1 68.9971 -4.7 + 77.0383 C6H5+ 1 77.0386 -3.38 + 79.054 C6H7+ 1 79.0542 -3.06 + 89.0384 C7H5+ 1 89.0386 -2.11 + 91.054 C7H7+ 1 91.0542 -2.66 + 93.0332 C6H5O+ 1 93.0335 -2.69 + 95.0489 C6H7O+ 1 95.0491 -2.57 + 107.0489 C7H7O+ 1 107.0491 -2.35 + 111.0438 C6H7O2+ 1 111.0441 -2.67 + 119.0489 C8H7O+ 1 119.0491 -1.67 + 121.0281 C7H5O2+ 1 121.0284 -2.58 + 139.0386 C7H7O3+ 1 139.039 -2.74 + 145.0281 C9H5O2+ 1 145.0284 -2.31 + 163.0386 C9H7O3+ 1 163.039 -2.36 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 68.9968 361416.8 138 + 77.0383 47272.7 18 + 79.054 54148.8 20 + 89.0384 5660.9 2 + 91.054 768025.9 294 + 93.0332 96099.7 36 + 95.0489 434998.1 167 + 107.0489 35601.2 13 + 111.0438 12523.2 4 + 119.0489 129038.2 49 + 121.0281 2602138.8 999 + 139.0386 17126.3 6 + 145.0281 12546.6 4 + 163.0386 1917278.6 736 +// diff --git a/UFZ/MSBNK-UFZ-WANA4114237762PH.txt b/UFZ/MSBNK-UFZ-WANA4114237762PH.txt new file mode 100644 index 00000000000..4345bb16bd2 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4114237762PH.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-UFZ-WANA4114237762PH +RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Hydroxycoumarin +CH$NAME: 4-hydroxychromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6O3 +CH$EXACT_MASS: 162.031694052 +CH$SMILES: OC1=CC(=O)OC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H +CH$LINK: CAS 1076-38-6 +CH$LINK: CHEBI 40070 +CH$LINK: KEGG C20414 +CH$LINK: PUBCHEM CID:54682930 +CH$LINK: INCHIKEY VXIXUWQIVKSKSA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10254753 +CH$LINK: COMPTOX DTXSID8061472 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.999 min +MS$FOCUSED_ION: BASE_PEAK 163.039 +MS$FOCUSED_ION: PRECURSOR_M/Z 163.039 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13408374 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-5900000000-ebd76eb1202582aee5ad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 68.9968 C3HO2+ 1 68.9971 -4.48 + 77.0383 C6H5+ 1 77.0386 -3.38 + 79.054 C6H7+ 1 79.0542 -2.87 + 89.0384 C7H5+ 1 89.0386 -2.36 + 91.054 C7H7+ 1 91.0542 -2.5 + 93.0332 C6H5O+ 1 93.0335 -2.61 + 95.0489 C6H7O+ 1 95.0491 -2.57 + 101.0383 C8H5+ 1 101.0386 -3.17 + 107.0489 C7H7O+ 1 107.0491 -2.43 + 111.0439 C6H7O2+ 1 111.0441 -1.78 + 119.0489 C8H7O+ 1 119.0491 -1.67 + 121.0281 C7H5O2+ 1 121.0284 -2.39 + 139.0387 C7H7O3+ 1 139.039 -1.97 + 145.028 C9H5O2+ 1 145.0284 -2.95 + 163.0386 C9H7O3+ 1 163.039 -2.17 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 68.9968 349995.2 168 + 77.0383 63361.2 30 + 79.054 72329.8 34 + 89.0384 12195.7 5 + 91.054 676952.4 325 + 93.0332 148183.8 71 + 95.0489 345697.1 166 + 101.0383 2443.4 1 + 107.0489 35163 16 + 111.0439 19621.8 9 + 119.0489 62702.8 30 + 121.0281 2076702.4 999 + 139.0387 13786.1 6 + 145.028 14193.3 6 + 163.0386 711117.6 342 +// diff --git a/UFZ/MSBNK-UFZ-WANA411425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA411425AF82PH.txt new file mode 100644 index 00000000000..1a75f4005b7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA411425AF82PH.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-UFZ-WANA411425AF82PH +RECORD_TITLE: 4-Hydroxycoumarin; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: 4-Hydroxycoumarin +CH$NAME: 4-hydroxychromen-2-one +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H6O3 +CH$EXACT_MASS: 162.031694052 +CH$SMILES: OC1=CC(=O)OC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C9H6O3/c10-7-5-9(11)12-8-4-2-1-3-6(7)8/h1-5,10H +CH$LINK: CAS 1076-38-6 +CH$LINK: CHEBI 40070 +CH$LINK: KEGG C20414 +CH$LINK: PUBCHEM CID:54682930 +CH$LINK: INCHIKEY VXIXUWQIVKSKSA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10254753 +CH$LINK: COMPTOX DTXSID8061472 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-175 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 7.999 min +MS$FOCUSED_ION: BASE_PEAK 163.039 +MS$FOCUSED_ION: PRECURSOR_M/Z 163.039 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13408374 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-00di-5900000000-1a173727378579365892 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0383 C6H5+ 1 77.0386 -4.08 + 79.0539 C6H7+ 1 79.0542 -3.83 + 89.0383 C7H5+ 1 89.0386 -2.96 + 91.0539 C7H7+ 1 91.0542 -3.25 + 93.0332 C6H5O+ 1 93.0335 -3.27 + 95.0488 C6H7O+ 1 95.0491 -3.3 + 101.0381 C8H5+ 1 101.0386 -4.45 + 107.0489 C7H7O+ 1 107.0491 -2.57 + 111.0437 C6H7O2+ 1 111.0441 -3.02 + 119.0489 C8H7O+ 1 119.0491 -2.37 + 121.028 C7H5O2+ 1 121.0284 -2.96 + 139.0386 C7H7O3+ 1 139.039 -2.85 + 145.0279 C9H5O2+ 1 145.0284 -3.47 + 163.0385 C9H7O3+ 1 163.039 -2.83 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 77.0383 89640.6 54 + 79.0539 85458.6 52 + 89.0383 21862.1 13 + 91.0539 569180.7 346 + 93.0332 196325.4 119 + 95.0488 256780.4 156 + 101.0381 2304.7 1 + 107.0489 28310.1 17 + 111.0437 33015.6 20 + 119.0489 35553.4 21 + 121.028 1639317 999 + 139.0386 9509.7 5 + 145.0279 11522.9 7 + 163.0385 259107.4 157 +// diff --git a/UFZ/MSBNK-UFZ-WANA411501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA411501AD6CPH.txt new file mode 100644 index 00000000000..3ddb29d7926 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA411501AD6CPH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA411501AD6CPH +RECORD_TITLE: DINCH; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: DINCH +CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H48O4 +CH$EXACT_MASS: 424.355260016 +CH$SMILES: CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C +CH$IUPAC: InChI=1S/C26H48O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h21-24H,5-20H2,1-4H3 +CH$LINK: CAS 318292-43-2 +CH$LINK: PUBCHEM CID:11524680 +CH$LINK: INCHIKEY HORIEOQXBKUKGQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9699466 +CH$LINK: COMPTOX DTXSID20274044 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.298 min +MS$FOCUSED_ION: BASE_PEAK 116.9861 +MS$FOCUSED_ION: PRECURSOR_M/Z 425.3625 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1469775 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0abi-9200000000-592da19c655098d3ede8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -1.73 + 71.0855 C5H11+ 1 71.0855 0.17 + 85.1013 C6H13+ 1 85.1012 1.44 + 155.0703 C8H11O3+ 1 155.0703 0.25 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 57.0698 1389.6 486 + 71.0855 2851.3 999 + 85.1013 1853.7 649 + 155.0703 1655.1 579 +// diff --git a/UFZ/MSBNK-UFZ-WANA411503B085PH.txt b/UFZ/MSBNK-UFZ-WANA411503B085PH.txt new file mode 100644 index 00000000000..7791219dea9 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA411503B085PH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA411503B085PH +RECORD_TITLE: DINCH; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: DINCH +CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H48O4 +CH$EXACT_MASS: 424.355260016 +CH$SMILES: CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C +CH$IUPAC: InChI=1S/C26H48O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h21-24H,5-20H2,1-4H3 +CH$LINK: CAS 318292-43-2 +CH$LINK: PUBCHEM CID:11524680 +CH$LINK: INCHIKEY HORIEOQXBKUKGQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9699466 +CH$LINK: COMPTOX DTXSID20274044 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.298 min +MS$FOCUSED_ION: BASE_PEAK 116.9861 +MS$FOCUSED_ION: PRECURSOR_M/Z 425.3625 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1469775 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0ab9-9500000000-3da8da0bcd3c5eeb8f6a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0696 C4H9+ 1 57.0699 -4 + 71.0855 C5H11+ 1 71.0855 0.27 + 85.1012 C6H13+ 1 85.1012 -0.08 + 127.0758 C7H11O2+ 1 127.0754 3.78 + 155.0706 C8H11O3+ 1 155.0703 2.32 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 57.0696 3542.2 594 + 71.0855 5159.8 866 + 85.1012 3164 531 + 127.0758 1074.1 180 + 155.0706 5951.9 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA411505070APH.txt b/UFZ/MSBNK-UFZ-WANA411505070APH.txt new file mode 100644 index 00000000000..491c2570896 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA411505070APH.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-UFZ-WANA411505070APH +RECORD_TITLE: DINCH; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: DINCH +CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H48O4 +CH$EXACT_MASS: 424.355260016 +CH$SMILES: CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C +CH$IUPAC: InChI=1S/C26H48O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h21-24H,5-20H2,1-4H3 +CH$LINK: CAS 318292-43-2 +CH$LINK: PUBCHEM CID:11524680 +CH$LINK: INCHIKEY HORIEOQXBKUKGQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9699466 +CH$LINK: COMPTOX DTXSID20274044 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.298 min +MS$FOCUSED_ION: BASE_PEAK 116.9861 +MS$FOCUSED_ION: PRECURSOR_M/Z 425.3625 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1469775 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-0a4i-9800000000-f8f8d3b72eb3aef2104f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -2.26 + 71.0855 C5H11+ 1 71.0855 -0.26 + 85.1013 C6H13+ 1 85.1012 1.89 + 127.0759 C7H11O2+ 1 127.0754 3.9 + 155.0706 C8H11O3+ 1 155.0703 2.02 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 57.0697 2598.1 403 + 71.0855 3751.4 582 + 85.1013 2214.6 343 + 127.0759 1463.5 227 + 155.0706 6435.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA411511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA411511C9CFPH.txt new file mode 100644 index 00000000000..c41603a71ae --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA411511C9CFPH.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-UFZ-WANA411511C9CFPH +RECORD_TITLE: DINCH; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: DINCH +CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H48O4 +CH$EXACT_MASS: 424.355260016 +CH$SMILES: CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C +CH$IUPAC: InChI=1S/C26H48O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h21-24H,5-20H2,1-4H3 +CH$LINK: CAS 318292-43-2 +CH$LINK: PUBCHEM CID:11524680 +CH$LINK: INCHIKEY HORIEOQXBKUKGQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9699466 +CH$LINK: COMPTOX DTXSID20274044 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.355 min +MS$FOCUSED_ION: BASE_PEAK 425.3625 +MS$FOCUSED_ION: PRECURSOR_M/Z 425.3625 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2979516.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-05gr-9200000000-07a45ba6b7efa036baff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -1.31 + 71.0856 C5H11+ 1 71.0855 0.35 + 81.07 C6H9+ 1 81.0699 1.14 + 85.1015 C6H13+ 1 85.1012 3.38 + 127.0755 C7H11O2+ 1 127.0754 1.12 + 155.0706 C8H11O3+ 1 155.0703 1.86 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 57.0698 1677.2 396 + 71.0856 4222.7 999 + 81.07 3543.4 838 + 85.1015 2382.5 563 + 127.0755 1231.3 291 + 155.0706 2184.9 516 +// diff --git a/UFZ/MSBNK-UFZ-WANA411513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA411513D9F1PH.txt new file mode 100644 index 00000000000..1c01758c374 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA411513D9F1PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA411513D9F1PH +RECORD_TITLE: DINCH; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: DINCH +CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H48O4 +CH$EXACT_MASS: 424.355260016 +CH$SMILES: CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C +CH$IUPAC: InChI=1S/C26H48O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h21-24H,5-20H2,1-4H3 +CH$LINK: CAS 318292-43-2 +CH$LINK: PUBCHEM CID:11524680 +CH$LINK: INCHIKEY HORIEOQXBKUKGQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9699466 +CH$LINK: COMPTOX DTXSID20274044 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.355 min +MS$FOCUSED_ION: BASE_PEAK 425.3625 +MS$FOCUSED_ION: PRECURSOR_M/Z 425.3625 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2979516.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-9100000000-a79533168b677b19bccd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -2.45 + 71.0856 C5H11+ 1 71.0855 0.35 + 81.07 C6H9+ 1 81.0699 0.95 + 127.0753 C7H11O2+ 1 127.0754 -0.08 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 57.0697 2191.1 330 + 71.0856 2138.8 322 + 81.07 6622.4 999 + 127.0753 1596.9 240 +// diff --git a/UFZ/MSBNK-UFZ-WANA4115155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4115155BE0PH.txt new file mode 100644 index 00000000000..de082871c13 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4115155BE0PH.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-UFZ-WANA4115155BE0PH +RECORD_TITLE: DINCH; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: DINCH +CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H48O4 +CH$EXACT_MASS: 424.355260016 +CH$SMILES: CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C +CH$IUPAC: InChI=1S/C26H48O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h21-24H,5-20H2,1-4H3 +CH$LINK: CAS 318292-43-2 +CH$LINK: PUBCHEM CID:11524680 +CH$LINK: INCHIKEY HORIEOQXBKUKGQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9699466 +CH$LINK: COMPTOX DTXSID20274044 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.355 min +MS$FOCUSED_ION: BASE_PEAK 425.3625 +MS$FOCUSED_ION: PRECURSOR_M/Z 425.3625 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2979516.25 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-9000000000-e2e8ff49132e1f394d7d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0698 C4H9+ 1 57.0699 -0.98 + 71.0857 C5H11+ 1 71.0855 2.82 + 81.07 C6H9+ 1 81.0699 1.52 + 85.101 C6H13+ 1 85.1012 -2.18 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 57.0698 1307 212 + 71.0857 1330 215 + 81.07 6158.5 999 + 85.101 895.9 145 +// diff --git a/UFZ/MSBNK-UFZ-WANA4115213166PH.txt b/UFZ/MSBNK-UFZ-WANA4115213166PH.txt new file mode 100644 index 00000000000..dfd2b206f69 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4115213166PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA4115213166PH +RECORD_TITLE: DINCH; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: DINCH +CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H48O4 +CH$EXACT_MASS: 424.355260016 +CH$SMILES: CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C +CH$IUPAC: InChI=1S/C26H48O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h21-24H,5-20H2,1-4H3 +CH$LINK: CAS 318292-43-2 +CH$LINK: PUBCHEM CID:11524680 +CH$LINK: INCHIKEY HORIEOQXBKUKGQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9699466 +CH$LINK: COMPTOX DTXSID20274044 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.335 min +MS$FOCUSED_ION: BASE_PEAK 425.3622 +MS$FOCUSED_ION: PRECURSOR_M/Z 425.3625 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2398288.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-9000000000-ca018eb7e738d429ca77 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -2.46 + 81.0699 C6H9+ 1 81.0699 0.16 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 57.0697 1495 272 + 81.0699 5472.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA4115237762PH.txt b/UFZ/MSBNK-UFZ-WANA4115237762PH.txt new file mode 100644 index 00000000000..e8fc3f8a05a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4115237762PH.txt @@ -0,0 +1,48 @@ +ACCESSION: MSBNK-UFZ-WANA4115237762PH +RECORD_TITLE: DINCH; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: DINCH +CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H48O4 +CH$EXACT_MASS: 424.355260016 +CH$SMILES: CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C +CH$IUPAC: InChI=1S/C26H48O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h21-24H,5-20H2,1-4H3 +CH$LINK: CAS 318292-43-2 +CH$LINK: PUBCHEM CID:11524680 +CH$LINK: INCHIKEY HORIEOQXBKUKGQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9699466 +CH$LINK: COMPTOX DTXSID20274044 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.335 min +MS$FOCUSED_ION: BASE_PEAK 425.3622 +MS$FOCUSED_ION: PRECURSOR_M/Z 425.3625 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2398288.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-9000000000-29a0be54c6db4e96f906 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0697 C4H9+ 1 57.0699 -2.46 + 81.0699 C6H9+ 1 81.0699 0.25 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 57.0697 1614.5 254 + 81.0699 6326.3 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA411525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA411525AF82PH.txt new file mode 100644 index 00000000000..ef26b3a2378 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA411525AF82PH.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-UFZ-WANA411525AF82PH +RECORD_TITLE: DINCH; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: DINCH +CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C26H48O4 +CH$EXACT_MASS: 424.355260016 +CH$SMILES: CC(C)CCCCCCOC(=O)C1CCCCC1C(=O)OCCCCCCC(C)C +CH$IUPAC: InChI=1S/C26H48O4/c1-21(2)15-9-5-7-13-19-29-25(27)23-17-11-12-18-24(23)26(28)30-20-14-8-6-10-16-22(3)4/h21-24H,5-20H2,1-4H3 +CH$LINK: CAS 318292-43-2 +CH$LINK: PUBCHEM CID:11524680 +CH$LINK: INCHIKEY HORIEOQXBKUKGQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9699466 +CH$LINK: COMPTOX DTXSID20274044 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-440 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 16.335 min +MS$FOCUSED_ION: BASE_PEAK 425.3622 +MS$FOCUSED_ION: PRECURSOR_M/Z 425.3625 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2398288.5 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-9400000000-a2e2850099346cd26bbc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0699 C6H9+ 1 81.0699 0.16 + 130.3595 C7H46+ 1 130.3594 0.67 + 169.0076 C14H+ 1 169.0073 2.09 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 81.0699 4827.9 999 + 130.3595 1623.3 335 + 169.0076 945.5 195 +// diff --git a/UFZ/MSBNK-UFZ-WANA411701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA411701AD6CPH.txt new file mode 100644 index 00000000000..9fc35bfb0af --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA411701AD6CPH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA411701AD6CPH +RECORD_TITLE: Quinoline; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinoline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H7N +CH$EXACT_MASS: 129.057849224 +CH$SMILES: C1=CC=C2N=CC=CC2=C1 +CH$IUPAC: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +CH$LINK: CAS 91-22-5 +CH$LINK: CHEBI 17362 +CH$LINK: KEGG C06413 +CH$LINK: PUBCHEM CID:7047 +CH$LINK: INCHIKEY SMWDFEZZVXVKRB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6780 +CH$LINK: COMPTOX DTXSID1021798 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.796 min +MS$FOCUSED_ION: BASE_PEAK 130.065 +MS$FOCUSED_ION: PRECURSOR_M/Z 130.0651 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11795323 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-624ac9e5b65d288e9134 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 130.0648 C9H8N+ 1 130.0651 -2.89 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 130.0648 762218.6 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA411703B085PH.txt b/UFZ/MSBNK-UFZ-WANA411703B085PH.txt new file mode 100644 index 00000000000..1e8ce56de6a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA411703B085PH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA411703B085PH +RECORD_TITLE: Quinoline; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinoline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H7N +CH$EXACT_MASS: 129.057849224 +CH$SMILES: C1=CC=C2N=CC=CC2=C1 +CH$IUPAC: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +CH$LINK: CAS 91-22-5 +CH$LINK: CHEBI 17362 +CH$LINK: KEGG C06413 +CH$LINK: PUBCHEM CID:7047 +CH$LINK: INCHIKEY SMWDFEZZVXVKRB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6780 +CH$LINK: COMPTOX DTXSID1021798 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.796 min +MS$FOCUSED_ION: BASE_PEAK 130.065 +MS$FOCUSED_ION: PRECURSOR_M/Z 130.0651 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11795323 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-ff5386241f0e22483b36 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 130.0649 C9H8N+ 1 130.0651 -2.07 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 130.0649 2050487.1 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA411705070APH.txt b/UFZ/MSBNK-UFZ-WANA411705070APH.txt new file mode 100644 index 00000000000..bd150e7cf0f --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA411705070APH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA411705070APH +RECORD_TITLE: Quinoline; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinoline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H7N +CH$EXACT_MASS: 129.057849224 +CH$SMILES: C1=CC=C2N=CC=CC2=C1 +CH$IUPAC: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +CH$LINK: CAS 91-22-5 +CH$LINK: CHEBI 17362 +CH$LINK: KEGG C06413 +CH$LINK: PUBCHEM CID:7047 +CH$LINK: INCHIKEY SMWDFEZZVXVKRB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6780 +CH$LINK: COMPTOX DTXSID1021798 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.796 min +MS$FOCUSED_ION: BASE_PEAK 130.065 +MS$FOCUSED_ION: PRECURSOR_M/Z 130.0651 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11795323 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-f501f97d31380e58bdab +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 130.065 C9H8N+ 1 130.0651 -1.13 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 130.065 2149108.2 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA411711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA411711C9CFPH.txt new file mode 100644 index 00000000000..9dbda74535d --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA411711C9CFPH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA411711C9CFPH +RECORD_TITLE: Quinoline; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinoline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H7N +CH$EXACT_MASS: 129.057849224 +CH$SMILES: C1=CC=C2N=CC=CC2=C1 +CH$IUPAC: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +CH$LINK: CAS 91-22-5 +CH$LINK: CHEBI 17362 +CH$LINK: KEGG C06413 +CH$LINK: PUBCHEM CID:7047 +CH$LINK: INCHIKEY SMWDFEZZVXVKRB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6780 +CH$LINK: COMPTOX DTXSID1021798 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.783 min +MS$FOCUSED_ION: BASE_PEAK 130.0651 +MS$FOCUSED_ION: PRECURSOR_M/Z 130.0651 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20927764 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-624ac9e5b65d288e9134 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 130.0648 C9H8N+ 1 130.0651 -2.42 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 130.0648 6493925.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA411713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA411713D9F1PH.txt new file mode 100644 index 00000000000..a6b2c18bfe1 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA411713D9F1PH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA411713D9F1PH +RECORD_TITLE: Quinoline; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinoline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H7N +CH$EXACT_MASS: 129.057849224 +CH$SMILES: C1=CC=C2N=CC=CC2=C1 +CH$IUPAC: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +CH$LINK: CAS 91-22-5 +CH$LINK: CHEBI 17362 +CH$LINK: KEGG C06413 +CH$LINK: PUBCHEM CID:7047 +CH$LINK: INCHIKEY SMWDFEZZVXVKRB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6780 +CH$LINK: COMPTOX DTXSID1021798 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.783 min +MS$FOCUSED_ION: BASE_PEAK 130.0651 +MS$FOCUSED_ION: PRECURSOR_M/Z 130.0651 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20927764 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-ff5386241f0e22483b36 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 130.0649 C9H8N+ 1 130.0651 -2.07 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 130.0649 4508063.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA4117155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4117155BE0PH.txt new file mode 100644 index 00000000000..a9d689be4c7 --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4117155BE0PH.txt @@ -0,0 +1,47 @@ +ACCESSION: MSBNK-UFZ-WANA4117155BE0PH +RECORD_TITLE: Quinoline; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+ +DATE: 2023.08.12 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinoline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H7N +CH$EXACT_MASS: 129.057849224 +CH$SMILES: C1=CC=C2N=CC=CC2=C1 +CH$IUPAC: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +CH$LINK: CAS 91-22-5 +CH$LINK: CHEBI 17362 +CH$LINK: KEGG C06413 +CH$LINK: PUBCHEM CID:7047 +CH$LINK: INCHIKEY SMWDFEZZVXVKRB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6780 +CH$LINK: COMPTOX DTXSID1021798 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.783 min +MS$FOCUSED_ION: BASE_PEAK 130.0651 +MS$FOCUSED_ION: PRECURSOR_M/Z 130.0651 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20927764 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-ff5386241f0e22483b36 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 130.0649 C9H8N+ 1 130.0651 -2.07 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 130.0649 3867904.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA4117213166PH.txt b/UFZ/MSBNK-UFZ-WANA4117213166PH.txt new file mode 100644 index 00000000000..5cafe3dc7ad --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4117213166PH.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-UFZ-WANA4117213166PH +RECORD_TITLE: Quinoline; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinoline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H7N +CH$EXACT_MASS: 129.057849224 +CH$SMILES: C1=CC=C2N=CC=CC2=C1 +CH$IUPAC: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +CH$LINK: CAS 91-22-5 +CH$LINK: CHEBI 17362 +CH$LINK: KEGG C06413 +CH$LINK: PUBCHEM CID:7047 +CH$LINK: INCHIKEY SMWDFEZZVXVKRB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6780 +CH$LINK: COMPTOX DTXSID1021798 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.796 min +MS$FOCUSED_ION: BASE_PEAK 130.065 +MS$FOCUSED_ION: PRECURSOR_M/Z 130.0651 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18137470 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-3927c6fd76bd39b3d4ac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 103.054 C8H7+ 1 103.0542 -2.45 + 130.0648 C9H8N+ 1 130.0651 -2.64 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 103.054 23259.4 3 + 130.0648 6729715.5 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA4117237762PH.txt b/UFZ/MSBNK-UFZ-WANA4117237762PH.txt new file mode 100644 index 00000000000..d6657789a2a --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA4117237762PH.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-UFZ-WANA4117237762PH +RECORD_TITLE: Quinoline; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinoline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H7N +CH$EXACT_MASS: 129.057849224 +CH$SMILES: C1=CC=C2N=CC=CC2=C1 +CH$IUPAC: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +CH$LINK: CAS 91-22-5 +CH$LINK: CHEBI 17362 +CH$LINK: KEGG C06413 +CH$LINK: PUBCHEM CID:7047 +CH$LINK: INCHIKEY SMWDFEZZVXVKRB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6780 +CH$LINK: COMPTOX DTXSID1021798 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.796 min +MS$FOCUSED_ION: BASE_PEAK 130.065 +MS$FOCUSED_ION: PRECURSOR_M/Z 130.0651 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18137470 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-4aa224dc9843df27ab39 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0384 C6H5+ 1 77.0386 -2.19 + 103.0541 C8H7+ 1 103.0542 -1.41 + 128.0495 C9H6N+ 1 128.0495 0.17 + 130.0649 C9H8N+ 1 130.0651 -2.06 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 77.0384 4994.1 1 + 103.0541 102238.4 22 + 128.0495 14640.7 3 + 130.0649 4588107 999 +// diff --git a/UFZ/MSBNK-UFZ-WANA411725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA411725AF82PH.txt new file mode 100644 index 00000000000..cc93351e1de --- /dev/null +++ b/UFZ/MSBNK-UFZ-WANA411725AF82PH.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-UFZ-WANA411725AF82PH +RECORD_TITLE: Quinoline; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+ +DATE: 2023.08.13 +AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany +LICENSE: CC0 +COPYRIGHT: Copyright (C) 2023 +COMMENT: +CH$NAME: Quinoline +CH$COMPOUND_CLASS: N/A; Environmental Standard +CH$FORMULA: C9H7N +CH$EXACT_MASS: 129.057849224 +CH$SMILES: C1=CC=C2N=CC=CC2=C1 +CH$IUPAC: InChI=1S/C9H7N/c1-2-6-9-8(4-1)5-3-7-10-9/h1-7H +CH$LINK: CAS 91-22-5 +CH$LINK: CHEBI 17362 +CH$LINK: KEGG C06413 +CH$LINK: PUBCHEM CID:7047 +CH$LINK: INCHIKEY SMWDFEZZVXVKRB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6780 +CH$LINK: COMPTOX DTXSID1021798 +AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific +AC$INSTRUMENT_TYPE: LC-ESI-ITFT +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) +AC$MASS_SPECTROMETRY: RESOLUTION 15000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-145 +AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm +AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min +AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.796 min +MS$FOCUSED_ION: BASE_PEAK 130.065 +MS$FOCUSED_ION: PRECURSOR_M/Z 130.0651 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18137470 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 +PK$SPLASH: splash10-001i-0900000000-8459e2052bd14ad57bc5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0649 C4H8N+ 1 70.0651 -3.91 + 77.0384 C6H5+ 1 77.0386 -2 + 103.0541 C8H7+ 1 103.0542 -1.11 + 128.0495 C9H6N+ 1 128.0495 0.06 + 130.0649 C9H8N+ 1 130.0651 -1.82 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 70.0649 5981.6 2 + 77.0384 23011.1 7 + 103.0541 222584.6 76 + 128.0495 29296.5 10 + 130.0649 2890203.2 999 +// From b059ce158554c753ed9267364e22d7aa2cbcd113 Mon Sep 17 00:00:00 2001 From: Tobias Schulze Date: Sun, 13 Aug 2023 09:33:03 +0200 Subject: [PATCH 15/24] Remove empy command line --- UFZ/MSBNK-UFZ-WANA000201AD6CPH.txt | 1 - UFZ/MSBNK-UFZ-WANA000203B085PH.txt | 1 - UFZ/MSBNK-UFZ-WANA000205070APH.txt | 1 - UFZ/MSBNK-UFZ-WANA000211C9CFPH.txt | 1 - UFZ/MSBNK-UFZ-WANA000213D9F1PH.txt | 1 - UFZ/MSBNK-UFZ-WANA0002155BE0PH.txt | 1 - UFZ/MSBNK-UFZ-WANA0002213166PH.txt | 1 - UFZ/MSBNK-UFZ-WANA0002237762PH.txt | 1 - UFZ/MSBNK-UFZ-WANA000225AF82PH.txt | 1 - UFZ/MSBNK-UFZ-WANA0003213166PH.txt | 1 - UFZ/MSBNK-UFZ-WANA0003237762PH.txt | 1 - UFZ/MSBNK-UFZ-WANA000325AF82PH.txt | 1 - UFZ/MSBNK-UFZ-WANA000501AD6CPH.txt | 1 - UFZ/MSBNK-UFZ-WANA000503B085PH.txt | 1 - UFZ/MSBNK-UFZ-WANA000505070APH.txt | 1 - UFZ/MSBNK-UFZ-WANA000611C9CFPH.txt | 1 - UFZ/MSBNK-UFZ-WANA000613D9F1PH.txt | 1 - UFZ/MSBNK-UFZ-WANA0006155BE0PH.txt | 1 - UFZ/MSBNK-UFZ-WANA0006213166PH.txt | 1 - UFZ/MSBNK-UFZ-WANA0006237762PH.txt | 1 - UFZ/MSBNK-UFZ-WANA000625AF82PH.txt | 1 - UFZ/MSBNK-UFZ-WANA001201AD6CPH.txt | 1 - UFZ/MSBNK-UFZ-WANA001203B085PH.txt | 1 - 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UFZ/MSBNK-UFZ-WANA411701AD6CPH.txt | 1 - UFZ/MSBNK-UFZ-WANA411703B085PH.txt | 1 - UFZ/MSBNK-UFZ-WANA411705070APH.txt | 1 - UFZ/MSBNK-UFZ-WANA411711C9CFPH.txt | 1 - UFZ/MSBNK-UFZ-WANA411713D9F1PH.txt | 1 - UFZ/MSBNK-UFZ-WANA4117155BE0PH.txt | 1 - UFZ/MSBNK-UFZ-WANA4117213166PH.txt | 1 - UFZ/MSBNK-UFZ-WANA4117237762PH.txt | 1 - UFZ/MSBNK-UFZ-WANA411725AF82PH.txt | 1 - 2072 files changed, 2072 deletions(-) diff --git a/UFZ/MSBNK-UFZ-WANA000201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA000201AD6CPH.txt index e7a2a8d3332..43c222d75dc 100644 --- a/UFZ/MSBNK-UFZ-WANA000201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA000201AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ciprofloxacin CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA000203B085PH.txt b/UFZ/MSBNK-UFZ-WANA000203B085PH.txt index c319299ed18..12f9449492f 100644 --- a/UFZ/MSBNK-UFZ-WANA000203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA000203B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ciprofloxacin CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA000205070APH.txt b/UFZ/MSBNK-UFZ-WANA000205070APH.txt index b44ef987b17..14d69cea666 100644 --- a/UFZ/MSBNK-UFZ-WANA000205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA000205070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ciprofloxacin CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA000211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA000211C9CFPH.txt index b3ee7889377..cfe9292978d 100644 --- a/UFZ/MSBNK-UFZ-WANA000211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA000211C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ciprofloxacin CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA000213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA000213D9F1PH.txt index da8a956da08..e425f8cf8ed 100644 --- a/UFZ/MSBNK-UFZ-WANA000213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA000213D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ciprofloxacin CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0002155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0002155BE0PH.txt index 8d8d921d2df..658f2bff0ad 100644 --- a/UFZ/MSBNK-UFZ-WANA0002155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0002155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ciprofloxacin CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0002213166PH.txt b/UFZ/MSBNK-UFZ-WANA0002213166PH.txt index 0e9b39a1f4a..944ffa593df 100644 --- a/UFZ/MSBNK-UFZ-WANA0002213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0002213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ciprofloxacin CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0002237762PH.txt b/UFZ/MSBNK-UFZ-WANA0002237762PH.txt index 127ee22586e..7af1b128de0 100644 --- a/UFZ/MSBNK-UFZ-WANA0002237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0002237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ciprofloxacin CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA000225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA000225AF82PH.txt index 8dc70cfa083..3cd8b61cc63 100644 --- a/UFZ/MSBNK-UFZ-WANA000225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA000225AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ciprofloxacin CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0003213166PH.txt b/UFZ/MSBNK-UFZ-WANA0003213166PH.txt index 1edd57e1b29..7395efc81ec 100644 --- a/UFZ/MSBNK-UFZ-WANA0003213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0003213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Phenazone CH$NAME: Antipyrine CH$NAME: 1,5-dimethyl-2-phenylpyrazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA0003237762PH.txt b/UFZ/MSBNK-UFZ-WANA0003237762PH.txt index 5ce2611d121..366e23611d6 100644 --- a/UFZ/MSBNK-UFZ-WANA0003237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0003237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Phenazone CH$NAME: Antipyrine CH$NAME: 1,5-dimethyl-2-phenylpyrazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA000325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA000325AF82PH.txt index 63924445700..b2d1eb700e5 100644 --- a/UFZ/MSBNK-UFZ-WANA000325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA000325AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Phenazone CH$NAME: Antipyrine CH$NAME: 1,5-dimethyl-2-phenylpyrazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA000501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA000501AD6CPH.txt index 4e78ce14c04..af25efbfc9d 100644 --- a/UFZ/MSBNK-UFZ-WANA000501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA000501AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dichlorvos CH$NAME: 2,2-dichloroethenyl dimethyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA000503B085PH.txt b/UFZ/MSBNK-UFZ-WANA000503B085PH.txt index de499fa96b6..37451c7e781 100644 --- a/UFZ/MSBNK-UFZ-WANA000503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA000503B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dichlorvos CH$NAME: 2,2-dichloroethenyl dimethyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA000505070APH.txt b/UFZ/MSBNK-UFZ-WANA000505070APH.txt index 4b44841d427..1e95b4e5f8d 100644 --- a/UFZ/MSBNK-UFZ-WANA000505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA000505070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dichlorvos CH$NAME: 2,2-dichloroethenyl dimethyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA000611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA000611C9CFPH.txt index 05258929f7a..bed3f52c4f6 100644 --- a/UFZ/MSBNK-UFZ-WANA000611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA000611C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Azinphos methyl CH$NAME: Azinphos-methyl CH$NAME: 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA000613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA000613D9F1PH.txt index acba83729fe..a6e3b24101c 100644 --- a/UFZ/MSBNK-UFZ-WANA000613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA000613D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Azinphos methyl CH$NAME: Azinphos-methyl CH$NAME: 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA0006155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0006155BE0PH.txt index 7a46ff19588..666279aba44 100644 --- a/UFZ/MSBNK-UFZ-WANA0006155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0006155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Azinphos methyl CH$NAME: Azinphos-methyl CH$NAME: 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA0006213166PH.txt b/UFZ/MSBNK-UFZ-WANA0006213166PH.txt index 10416477a68..945b16b701b 100644 --- a/UFZ/MSBNK-UFZ-WANA0006213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0006213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Azinphos methyl CH$NAME: Azinphos-methyl CH$NAME: 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA0006237762PH.txt b/UFZ/MSBNK-UFZ-WANA0006237762PH.txt index e2b0f84dd35..37a46f6f8c1 100644 --- a/UFZ/MSBNK-UFZ-WANA0006237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0006237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Azinphos methyl CH$NAME: Azinphos-methyl CH$NAME: 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA000625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA000625AF82PH.txt index 84b28aa792c..70e1735ef89 100644 --- a/UFZ/MSBNK-UFZ-WANA000625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA000625AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Azinphos methyl CH$NAME: Azinphos-methyl CH$NAME: 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA001201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA001201AD6CPH.txt index 875278e94a6..b6f29cd031a 100644 --- a/UFZ/MSBNK-UFZ-WANA001201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA001201AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propyphenazone CH$NAME: 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001203B085PH.txt b/UFZ/MSBNK-UFZ-WANA001203B085PH.txt index 3ca69b87a0f..7806121d417 100644 --- a/UFZ/MSBNK-UFZ-WANA001203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA001203B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propyphenazone CH$NAME: 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001205070APH.txt b/UFZ/MSBNK-UFZ-WANA001205070APH.txt index ced555251d2..d5851b0a724 100644 --- a/UFZ/MSBNK-UFZ-WANA001205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA001205070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propyphenazone CH$NAME: 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA001211C9CFPH.txt index 7c318d92507..aabb36dac8e 100644 --- a/UFZ/MSBNK-UFZ-WANA001211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA001211C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propyphenazone CH$NAME: 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA001213D9F1PH.txt index 7e1f6e5148b..f4b052c2bdd 100644 --- a/UFZ/MSBNK-UFZ-WANA001213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA001213D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propyphenazone CH$NAME: 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0012155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0012155BE0PH.txt index bc76774ad47..02d870b4240 100644 --- a/UFZ/MSBNK-UFZ-WANA0012155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0012155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propyphenazone CH$NAME: 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA001301AD6CPH.txt index 4c1b7fc1e7c..07153bb0c43 100644 --- a/UFZ/MSBNK-UFZ-WANA001301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA001301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dimethoate CH$NAME: 2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001303B085PH.txt b/UFZ/MSBNK-UFZ-WANA001303B085PH.txt index f43e7052c15..919a8e58555 100644 --- a/UFZ/MSBNK-UFZ-WANA001303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA001303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dimethoate CH$NAME: 2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001305070APH.txt b/UFZ/MSBNK-UFZ-WANA001305070APH.txt index b5c25a7e962..ae6e67412e4 100644 --- a/UFZ/MSBNK-UFZ-WANA001305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA001305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dimethoate CH$NAME: 2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA001601AD6CPH.txt index 93199b99af7..812cfe7b97c 100644 --- a/UFZ/MSBNK-UFZ-WANA001601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA001601AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diuron CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001603B085PH.txt b/UFZ/MSBNK-UFZ-WANA001603B085PH.txt index ca8cb684b53..f1e35a7f3ff 100644 --- a/UFZ/MSBNK-UFZ-WANA001603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA001603B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diuron CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001605070APH.txt b/UFZ/MSBNK-UFZ-WANA001605070APH.txt index 5c3bcbc9ef9..e76affa852e 100644 --- a/UFZ/MSBNK-UFZ-WANA001605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA001605070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diuron CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA001611C9CFPH.txt index 2a95ccca0dd..d63b5cd1c29 100644 --- a/UFZ/MSBNK-UFZ-WANA001611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA001611C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diuron CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA001613D9F1PH.txt index a4a17557223..1c3120da20d 100644 --- a/UFZ/MSBNK-UFZ-WANA001613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA001613D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diuron CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0016155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0016155BE0PH.txt index 5b0a3062707..c843f128f49 100644 --- a/UFZ/MSBNK-UFZ-WANA0016155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0016155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diuron CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0016213166PH.txt b/UFZ/MSBNK-UFZ-WANA0016213166PH.txt index 0a7743984eb..334cc67005a 100644 --- a/UFZ/MSBNK-UFZ-WANA0016213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0016213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diuron CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0016237762PH.txt b/UFZ/MSBNK-UFZ-WANA0016237762PH.txt index c105d99896e..6a230540dad 100644 --- a/UFZ/MSBNK-UFZ-WANA0016237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0016237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diuron CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA001625AF82PH.txt index 159ad7e1bf2..c598a2e497a 100644 --- a/UFZ/MSBNK-UFZ-WANA001625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA001625AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diuron CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA001701AD6CPH.txt index f46a73dc4fe..07dde2a9a01 100644 --- a/UFZ/MSBNK-UFZ-WANA001701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA001701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Isoproturon CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001703B085PH.txt b/UFZ/MSBNK-UFZ-WANA001703B085PH.txt index d513d076b95..ed4ffb7aa81 100644 --- a/UFZ/MSBNK-UFZ-WANA001703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA001703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Isoproturon CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001705070APH.txt b/UFZ/MSBNK-UFZ-WANA001705070APH.txt index 4b2ec74e2be..fb96ef31bce 100644 --- a/UFZ/MSBNK-UFZ-WANA001705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA001705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Isoproturon CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA001711C9CFPH.txt index 1dfab9ac48b..0b4fbdb3210 100644 --- a/UFZ/MSBNK-UFZ-WANA001711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA001711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Isoproturon CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA001713D9F1PH.txt index 45d847c0def..07e5d599d62 100644 --- a/UFZ/MSBNK-UFZ-WANA001713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA001713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Isoproturon CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0017155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0017155BE0PH.txt index 49c2aff4f1c..87171ca438c 100644 --- a/UFZ/MSBNK-UFZ-WANA0017155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0017155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Isoproturon CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0017213166PH.txt b/UFZ/MSBNK-UFZ-WANA0017213166PH.txt index 27f5c95cabb..40a04a069ab 100644 --- a/UFZ/MSBNK-UFZ-WANA0017213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0017213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Isoproturon CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0017237762PH.txt b/UFZ/MSBNK-UFZ-WANA0017237762PH.txt index c5816b7c5c6..4da56c209be 100644 --- a/UFZ/MSBNK-UFZ-WANA0017237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0017237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Isoproturon CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA001725AF82PH.txt index b4b87e330f2..0de69cfab90 100644 --- a/UFZ/MSBNK-UFZ-WANA001725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA001725AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Isoproturon CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA002403B085PH.txt b/UFZ/MSBNK-UFZ-WANA002403B085PH.txt index 821926ac4a7..4cc13b2fbc6 100644 --- a/UFZ/MSBNK-UFZ-WANA002403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA002403B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Erythromycin CH$NAME: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0024237762PH.txt b/UFZ/MSBNK-UFZ-WANA0024237762PH.txt index 332b566caca..4a8605d2bfd 100644 --- a/UFZ/MSBNK-UFZ-WANA0024237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0024237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Erythromycin CH$NAME: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA002425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA002425AF82PH.txt index b09178106a8..5e74eceb7cc 100644 --- a/UFZ/MSBNK-UFZ-WANA002425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA002425AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Erythromycin CH$NAME: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA003001AD6CPH.txt index f04258bd6b0..379cd34649a 100644 --- a/UFZ/MSBNK-UFZ-WANA003001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA003001AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cyclophosphamide CH$NAME: N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003003B085PH.txt b/UFZ/MSBNK-UFZ-WANA003003B085PH.txt index b1d60876b20..25377220169 100644 --- a/UFZ/MSBNK-UFZ-WANA003003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA003003B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cyclophosphamide CH$NAME: N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003005070APH.txt b/UFZ/MSBNK-UFZ-WANA003005070APH.txt index a0fb138f7e4..72b322b194e 100644 --- a/UFZ/MSBNK-UFZ-WANA003005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA003005070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cyclophosphamide CH$NAME: N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0030213166PH.txt b/UFZ/MSBNK-UFZ-WANA0030213166PH.txt index 41d81649049..c4098724b26 100644 --- a/UFZ/MSBNK-UFZ-WANA0030213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0030213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cyclophosphamide CH$NAME: N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0030237762PH.txt b/UFZ/MSBNK-UFZ-WANA0030237762PH.txt index 975c420f31b..dba9efdf8da 100644 --- a/UFZ/MSBNK-UFZ-WANA0030237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0030237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cyclophosphamide CH$NAME: N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA003025AF82PH.txt index 5048b9247ea..2134ed3365c 100644 --- a/UFZ/MSBNK-UFZ-WANA003025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA003025AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cyclophosphamide CH$NAME: N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA003311C9CFPH.txt index cef3d3720e7..c9af2e37495 100644 --- a/UFZ/MSBNK-UFZ-WANA003311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA003311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diazinon CH$NAME: diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA003313D9F1PH.txt index 408f05fe9a8..566f083c25a 100644 --- a/UFZ/MSBNK-UFZ-WANA003313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA003313D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diazinon CH$NAME: diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0033155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0033155BE0PH.txt index ad93634d995..3e68a31f9db 100644 --- a/UFZ/MSBNK-UFZ-WANA0033155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0033155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diazinon CH$NAME: diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0033213166PH.txt b/UFZ/MSBNK-UFZ-WANA0033213166PH.txt index 906f7ffbd65..698cd127c44 100644 --- a/UFZ/MSBNK-UFZ-WANA0033213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0033213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diazinon CH$NAME: diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0033237762PH.txt b/UFZ/MSBNK-UFZ-WANA0033237762PH.txt index 64439a9ba8e..b62ed29e50d 100644 --- a/UFZ/MSBNK-UFZ-WANA0033237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0033237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diazinon CH$NAME: diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA003325AF82PH.txt index b63bcb67e8f..85b3f459f46 100644 --- a/UFZ/MSBNK-UFZ-WANA003325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA003325AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diazinon CH$NAME: diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA003611C9CFPH.txt index 721c9577f56..638c8908ffb 100644 --- a/UFZ/MSBNK-UFZ-WANA003611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA003611C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Chlorotoluron CH$NAME: 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA003613D9F1PH.txt index 182c52a2fbd..b0bbbf44250 100644 --- a/UFZ/MSBNK-UFZ-WANA003613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA003613D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Chlorotoluron CH$NAME: 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0036155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0036155BE0PH.txt index 014255d6ca2..0d378a3b795 100644 --- a/UFZ/MSBNK-UFZ-WANA0036155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0036155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Chlorotoluron CH$NAME: 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0036213166PH.txt b/UFZ/MSBNK-UFZ-WANA0036213166PH.txt index db9cdc6e01e..8a9306b3f01 100644 --- a/UFZ/MSBNK-UFZ-WANA0036213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0036213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Chlorotoluron CH$NAME: 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0036237762PH.txt b/UFZ/MSBNK-UFZ-WANA0036237762PH.txt index 837b2618dfc..af2f71117bc 100644 --- a/UFZ/MSBNK-UFZ-WANA0036237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0036237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Chlorotoluron CH$NAME: 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA003625AF82PH.txt index 419b7eaac99..fd04a4abc1d 100644 --- a/UFZ/MSBNK-UFZ-WANA003625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA003625AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Chlorotoluron CH$NAME: 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA003711C9CFPH.txt index e26071f4a4b..bc9c8cde49c 100644 --- a/UFZ/MSBNK-UFZ-WANA003711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA003711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Paroxetine CH$NAME: 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA003713D9F1PH.txt index 3644396fed6..b284b3eac86 100644 --- a/UFZ/MSBNK-UFZ-WANA003713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA003713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Paroxetine CH$NAME: 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0037155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0037155BE0PH.txt index 9fec64d3ada..773b5d65841 100644 --- a/UFZ/MSBNK-UFZ-WANA0037155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0037155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Paroxetine CH$NAME: 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA003911C9CFPH.txt index 12824204039..c8c9f2f16b3 100644 --- a/UFZ/MSBNK-UFZ-WANA003911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA003911C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propranolol CH$NAME: 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA003913D9F1PH.txt index bf32126144d..c5d06bcf02f 100644 --- a/UFZ/MSBNK-UFZ-WANA003913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA003913D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propranolol CH$NAME: 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0039155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0039155BE0PH.txt index 2e6fb567ed2..2ff32116404 100644 --- a/UFZ/MSBNK-UFZ-WANA0039155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0039155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propranolol CH$NAME: 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0039213166PH.txt b/UFZ/MSBNK-UFZ-WANA0039213166PH.txt index d7e447d33ab..ac1cb6ce51e 100644 --- a/UFZ/MSBNK-UFZ-WANA0039213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0039213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propranolol CH$NAME: 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0039237762PH.txt b/UFZ/MSBNK-UFZ-WANA0039237762PH.txt index e74affb347a..3fc4e68525d 100644 --- a/UFZ/MSBNK-UFZ-WANA0039237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0039237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propranolol CH$NAME: 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA003925AF82PH.txt index 910cb9482da..61383176f4e 100644 --- a/UFZ/MSBNK-UFZ-WANA003925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA003925AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propranolol CH$NAME: 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA004001AD6CPH.txt index 2aa2e6ddfef..b282ca1b9a3 100644 --- a/UFZ/MSBNK-UFZ-WANA004001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA004001AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Verapamil CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004003B085PH.txt b/UFZ/MSBNK-UFZ-WANA004003B085PH.txt index fb65bac3d9c..06f821f28ae 100644 --- a/UFZ/MSBNK-UFZ-WANA004003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA004003B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Verapamil CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004005070APH.txt b/UFZ/MSBNK-UFZ-WANA004005070APH.txt index 2de9f5938e5..ed261a1c89c 100644 --- a/UFZ/MSBNK-UFZ-WANA004005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA004005070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Verapamil CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA004011C9CFPH.txt index 496b07e6981..31f2f8adceb 100644 --- a/UFZ/MSBNK-UFZ-WANA004011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA004011C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Verapamil CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA004013D9F1PH.txt index 8873683fbbc..abf3ed781be 100644 --- a/UFZ/MSBNK-UFZ-WANA004013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA004013D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Verapamil CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0040155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0040155BE0PH.txt index 47849695a31..86e950b28bd 100644 --- a/UFZ/MSBNK-UFZ-WANA0040155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0040155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Verapamil CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0040213166PH.txt b/UFZ/MSBNK-UFZ-WANA0040213166PH.txt index 464b0364219..19b672d571a 100644 --- a/UFZ/MSBNK-UFZ-WANA0040213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0040213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Verapamil CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0040237762PH.txt b/UFZ/MSBNK-UFZ-WANA0040237762PH.txt index 338bf036150..01446ac38b8 100644 --- a/UFZ/MSBNK-UFZ-WANA0040237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0040237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Verapamil CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA004025AF82PH.txt index 4ef67cf745c..059c366ebbc 100644 --- a/UFZ/MSBNK-UFZ-WANA004025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA004025AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Verapamil CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA004301AD6CPH.txt index 0b16a9f052f..2002e89461c 100644 --- a/UFZ/MSBNK-UFZ-WANA004301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA004301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Myclobutanil CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004303B085PH.txt b/UFZ/MSBNK-UFZ-WANA004303B085PH.txt index b834ed568c1..3d85fcde082 100644 --- a/UFZ/MSBNK-UFZ-WANA004303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA004303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Myclobutanil CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004305070APH.txt b/UFZ/MSBNK-UFZ-WANA004305070APH.txt index ee84d40c532..a65f7cc17ce 100644 --- a/UFZ/MSBNK-UFZ-WANA004305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA004305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Myclobutanil CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA004311C9CFPH.txt index 780295481e6..46675102270 100644 --- a/UFZ/MSBNK-UFZ-WANA004311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA004311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Myclobutanil CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA004313D9F1PH.txt index e508be69950..90255311a40 100644 --- a/UFZ/MSBNK-UFZ-WANA004313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA004313D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Myclobutanil CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0043155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0043155BE0PH.txt index 9c71278905c..dc6d04e086e 100644 --- a/UFZ/MSBNK-UFZ-WANA0043155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0043155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Myclobutanil CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA004501AD6CPH.txt index 0b5dbdfc874..b42e28794a8 100644 --- a/UFZ/MSBNK-UFZ-WANA004501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA004501AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Iminostilbene CH$NAME: 11H-benzo[b][1]benzazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004503B085PH.txt b/UFZ/MSBNK-UFZ-WANA004503B085PH.txt index 800b9e9e189..33dbb35fb5c 100644 --- a/UFZ/MSBNK-UFZ-WANA004503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA004503B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Iminostilbene CH$NAME: 11H-benzo[b][1]benzazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004505070APH.txt b/UFZ/MSBNK-UFZ-WANA004505070APH.txt index 865bb962787..225c2850eaa 100644 --- a/UFZ/MSBNK-UFZ-WANA004505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA004505070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Iminostilbene CH$NAME: 11H-benzo[b][1]benzazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA004511C9CFPH.txt index c1d077215dc..41dc520c392 100644 --- a/UFZ/MSBNK-UFZ-WANA004511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA004511C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Iminostilbene CH$NAME: 11H-benzo[b][1]benzazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA004513D9F1PH.txt index faeee26d36b..391db0b4855 100644 --- a/UFZ/MSBNK-UFZ-WANA004513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA004513D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Iminostilbene CH$NAME: 11H-benzo[b][1]benzazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0045155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0045155BE0PH.txt index 08cef12299f..982e986bf3b 100644 --- a/UFZ/MSBNK-UFZ-WANA0045155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0045155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Iminostilbene CH$NAME: 11H-benzo[b][1]benzazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0045213166PH.txt b/UFZ/MSBNK-UFZ-WANA0045213166PH.txt index 120322b60df..6297595c9c3 100644 --- a/UFZ/MSBNK-UFZ-WANA0045213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0045213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Iminostilbene CH$NAME: 11H-benzo[b][1]benzazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0045237762PH.txt b/UFZ/MSBNK-UFZ-WANA0045237762PH.txt index bb57593d178..3a18ed3dc22 100644 --- a/UFZ/MSBNK-UFZ-WANA0045237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0045237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Iminostilbene CH$NAME: 11H-benzo[b][1]benzazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA004525AF82PH.txt index 3b2a37f76d0..46ac3e9ebea 100644 --- a/UFZ/MSBNK-UFZ-WANA004525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA004525AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Iminostilbene CH$NAME: 11H-benzo[b][1]benzazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA005211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA005211C9CFPH.txt index 3ee3ce522bc..cfee3e6af36 100644 --- a/UFZ/MSBNK-UFZ-WANA005211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA005211C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N,N-Dimethyldodecylamine N-oxide CH$NAME: Lauramine oxide CH$NAME: N,N-dimethyldodecan-1-amine oxide diff --git a/UFZ/MSBNK-UFZ-WANA005213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA005213D9F1PH.txt index 8054ec5bf19..d344e1965c6 100644 --- a/UFZ/MSBNK-UFZ-WANA005213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA005213D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N,N-Dimethyldodecylamine N-oxide CH$NAME: Lauramine oxide CH$NAME: N,N-dimethyldodecan-1-amine oxide diff --git a/UFZ/MSBNK-UFZ-WANA0052155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0052155BE0PH.txt index 7da35992e2f..00a8e506771 100644 --- a/UFZ/MSBNK-UFZ-WANA0052155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0052155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N,N-Dimethyldodecylamine N-oxide CH$NAME: Lauramine oxide CH$NAME: N,N-dimethyldodecan-1-amine oxide diff --git a/UFZ/MSBNK-UFZ-WANA0052213166PH.txt b/UFZ/MSBNK-UFZ-WANA0052213166PH.txt index 144dafb8ccd..617be190682 100644 --- a/UFZ/MSBNK-UFZ-WANA0052213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0052213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N,N-Dimethyldodecylamine N-oxide CH$NAME: Lauramine oxide CH$NAME: N,N-dimethyldodecan-1-amine oxide diff --git a/UFZ/MSBNK-UFZ-WANA0052237762PH.txt b/UFZ/MSBNK-UFZ-WANA0052237762PH.txt index 16ad74c6b6c..1c990f74127 100644 --- a/UFZ/MSBNK-UFZ-WANA0052237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0052237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N,N-Dimethyldodecylamine N-oxide CH$NAME: Lauramine oxide CH$NAME: N,N-dimethyldodecan-1-amine oxide diff --git a/UFZ/MSBNK-UFZ-WANA005225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA005225AF82PH.txt index fb2b88d825a..0146dd4baa3 100644 --- a/UFZ/MSBNK-UFZ-WANA005225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA005225AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N,N-Dimethyldodecylamine N-oxide CH$NAME: Lauramine oxide CH$NAME: N,N-dimethyldodecan-1-amine oxide diff --git a/UFZ/MSBNK-UFZ-WANA005501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA005501AD6CPH.txt index d36426e1887..b2d23bc1e1c 100644 --- a/UFZ/MSBNK-UFZ-WANA005501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA005501AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Triethylcitrate CH$NAME: Triethyl citrate CH$NAME: triethyl 2-hydroxypropane-1,2,3-tricarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA005503B085PH.txt b/UFZ/MSBNK-UFZ-WANA005503B085PH.txt index 6ec6e832967..771e0f6d73e 100644 --- a/UFZ/MSBNK-UFZ-WANA005503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA005503B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Triethylcitrate CH$NAME: Triethyl citrate CH$NAME: triethyl 2-hydroxypropane-1,2,3-tricarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA005505070APH.txt b/UFZ/MSBNK-UFZ-WANA005505070APH.txt index c5c397c0019..f2813660c23 100644 --- a/UFZ/MSBNK-UFZ-WANA005505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA005505070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Triethylcitrate CH$NAME: Triethyl citrate CH$NAME: triethyl 2-hydroxypropane-1,2,3-tricarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA005513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA005513D9F1PH.txt index 45cb6c90213..57af574fbf2 100644 --- a/UFZ/MSBNK-UFZ-WANA005513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA005513D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Triethylcitrate CH$NAME: Triethyl citrate CH$NAME: triethyl 2-hydroxypropane-1,2,3-tricarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA006101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA006101AD6CPH.txt index 9015e53c3b9..5c082298cde 100644 --- a/UFZ/MSBNK-UFZ-WANA006101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA006101AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imazalil CH$NAME: Enilconazole CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA006103B085PH.txt b/UFZ/MSBNK-UFZ-WANA006103B085PH.txt index 7a0963a77e7..793dcd8ef4c 100644 --- a/UFZ/MSBNK-UFZ-WANA006103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA006103B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imazalil CH$NAME: Enilconazole CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA006105070APH.txt b/UFZ/MSBNK-UFZ-WANA006105070APH.txt index dede2dcbc58..6106247f24e 100644 --- a/UFZ/MSBNK-UFZ-WANA006105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA006105070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imazalil CH$NAME: Enilconazole CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA006111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA006111C9CFPH.txt index c1bad4312d9..caf392fa18c 100644 --- a/UFZ/MSBNK-UFZ-WANA006111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA006111C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imazalil CH$NAME: Enilconazole CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA006113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA006113D9F1PH.txt index 321efb28ecd..ae05f8514dc 100644 --- a/UFZ/MSBNK-UFZ-WANA006113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA006113D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imazalil CH$NAME: Enilconazole CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA0061155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0061155BE0PH.txt index 481cf71b7cf..dc5f86fd6f7 100644 --- a/UFZ/MSBNK-UFZ-WANA0061155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0061155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imazalil CH$NAME: Enilconazole CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA0061213166PH.txt b/UFZ/MSBNK-UFZ-WANA0061213166PH.txt index acca4e98506..ded5609613b 100644 --- a/UFZ/MSBNK-UFZ-WANA0061213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0061213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imazalil CH$NAME: Enilconazole CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA0061237762PH.txt b/UFZ/MSBNK-UFZ-WANA0061237762PH.txt index 6e33fd5a884..61d5a4f6814 100644 --- a/UFZ/MSBNK-UFZ-WANA0061237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0061237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imazalil CH$NAME: Enilconazole CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA006125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA006125AF82PH.txt index de834245b20..9fa9c68da7a 100644 --- a/UFZ/MSBNK-UFZ-WANA006125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA006125AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imazalil CH$NAME: Enilconazole CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA006311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA006311C9CFPH.txt index 4c14e6ff1a0..26a57c81832 100644 --- a/UFZ/MSBNK-UFZ-WANA006311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA006311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diflufenican CH$NAME: N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA006313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA006313D9F1PH.txt index b1e3d675749..aa14be08999 100644 --- a/UFZ/MSBNK-UFZ-WANA006313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA006313D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diflufenican CH$NAME: N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0063155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0063155BE0PH.txt index 3e3c38ce8b3..0ff21aaec48 100644 --- a/UFZ/MSBNK-UFZ-WANA0063155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0063155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diflufenican CH$NAME: N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA006401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA006401AD6CPH.txt index 4a58699ce28..2e2e932413b 100644 --- a/UFZ/MSBNK-UFZ-WANA006401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA006401AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Flusilazole CH$NAME: bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA006403B085PH.txt b/UFZ/MSBNK-UFZ-WANA006403B085PH.txt index c3ebbb79cd2..ebafe1c56a4 100644 --- a/UFZ/MSBNK-UFZ-WANA006403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA006403B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Flusilazole CH$NAME: bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA006405070APH.txt b/UFZ/MSBNK-UFZ-WANA006405070APH.txt index be95742d94e..d25fe604d8d 100644 --- a/UFZ/MSBNK-UFZ-WANA006405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA006405070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Flusilazole CH$NAME: bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA006501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA006501AD6CPH.txt index 61d3e2d4c42..a656c8a309c 100644 --- a/UFZ/MSBNK-UFZ-WANA006501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA006501AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Trifloxystrobin CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA006503B085PH.txt b/UFZ/MSBNK-UFZ-WANA006503B085PH.txt index c6ac07ea740..419d0df116f 100644 --- a/UFZ/MSBNK-UFZ-WANA006503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA006503B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Trifloxystrobin CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA006505070APH.txt b/UFZ/MSBNK-UFZ-WANA006505070APH.txt index 3c5549376a7..e1e4a8b9f9c 100644 --- a/UFZ/MSBNK-UFZ-WANA006505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA006505070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Trifloxystrobin CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA006511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA006511C9CFPH.txt index b2f09ee1f72..97b5b96748a 100644 --- a/UFZ/MSBNK-UFZ-WANA006511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA006511C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Trifloxystrobin CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA006513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA006513D9F1PH.txt index 2ff2ef74ef9..e87e2122036 100644 --- a/UFZ/MSBNK-UFZ-WANA006513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA006513D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Trifloxystrobin CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0065155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0065155BE0PH.txt index dabe5e13cc2..324b06fd22f 100644 --- a/UFZ/MSBNK-UFZ-WANA0065155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0065155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Trifloxystrobin CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0065213166PH.txt b/UFZ/MSBNK-UFZ-WANA0065213166PH.txt index de655c90f20..f072c94d697 100644 --- a/UFZ/MSBNK-UFZ-WANA0065213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0065213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Trifloxystrobin CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0065237762PH.txt b/UFZ/MSBNK-UFZ-WANA0065237762PH.txt index fbde7b59ed1..d8207b74e0a 100644 --- a/UFZ/MSBNK-UFZ-WANA0065237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0065237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Trifloxystrobin CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA006525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA006525AF82PH.txt index e8befaac593..5c5d220f720 100644 --- a/UFZ/MSBNK-UFZ-WANA006525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA006525AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Trifloxystrobin CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA006701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA006701AD6CPH.txt index 111fb6a42cb..862e7108e73 100644 --- a/UFZ/MSBNK-UFZ-WANA006701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA006701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propoxycarbazone CH$NAME: methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA006703B085PH.txt b/UFZ/MSBNK-UFZ-WANA006703B085PH.txt index 2d9edfb1c1d..9bfbbab7f09 100644 --- a/UFZ/MSBNK-UFZ-WANA006703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA006703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propoxycarbazone CH$NAME: methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA006705070APH.txt b/UFZ/MSBNK-UFZ-WANA006705070APH.txt index 25ab75fcfb1..25480fc9fd6 100644 --- a/UFZ/MSBNK-UFZ-WANA006705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA006705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propoxycarbazone CH$NAME: methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA007301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA007301AD6CPH.txt index 9e28dd954dc..8397190ac59 100644 --- a/UFZ/MSBNK-UFZ-WANA007301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA007301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Methylbenzothiazole CH$NAME: 2-methyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA007303B085PH.txt b/UFZ/MSBNK-UFZ-WANA007303B085PH.txt index 8b6872aa5c0..c70b36f6694 100644 --- a/UFZ/MSBNK-UFZ-WANA007303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA007303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Methylbenzothiazole CH$NAME: 2-methyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA007305070APH.txt b/UFZ/MSBNK-UFZ-WANA007305070APH.txt index f529f413671..dd62f8c8125 100644 --- a/UFZ/MSBNK-UFZ-WANA007305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA007305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Methylbenzothiazole CH$NAME: 2-methyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA007311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA007311C9CFPH.txt index ae87f37b532..0f9bd5e7296 100644 --- a/UFZ/MSBNK-UFZ-WANA007311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA007311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Methylbenzothiazole CH$NAME: 2-methyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA007313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA007313D9F1PH.txt index 11cc330f6c2..81499bd3170 100644 --- a/UFZ/MSBNK-UFZ-WANA007313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA007313D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Methylbenzothiazole CH$NAME: 2-methyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0073155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0073155BE0PH.txt index 1a8ca546a30..ef887fa436d 100644 --- a/UFZ/MSBNK-UFZ-WANA0073155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0073155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Methylbenzothiazole CH$NAME: 2-methyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0073213166PH.txt b/UFZ/MSBNK-UFZ-WANA0073213166PH.txt index fddaac7d48e..5794bd7c728 100644 --- a/UFZ/MSBNK-UFZ-WANA0073213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0073213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Methylbenzothiazole CH$NAME: 2-methyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0073237762PH.txt b/UFZ/MSBNK-UFZ-WANA0073237762PH.txt index 98a8f505c9f..aec05423d12 100644 --- a/UFZ/MSBNK-UFZ-WANA0073237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0073237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Methylbenzothiazole CH$NAME: 2-methyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA007325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA007325AF82PH.txt index 801666176db..f898adb814f 100644 --- a/UFZ/MSBNK-UFZ-WANA007325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA007325AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Methylbenzothiazole CH$NAME: 2-methyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA008901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA008901AD6CPH.txt index 8fa21494a56..8e5f4865fdb 100644 --- a/UFZ/MSBNK-UFZ-WANA008901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA008901AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Acetonaphthone CH$NAME: 2-Acetylnaphthalene CH$NAME: 1-naphthalen-2-ylethanone diff --git a/UFZ/MSBNK-UFZ-WANA008903B085PH.txt b/UFZ/MSBNK-UFZ-WANA008903B085PH.txt index f133e9111c9..670a5a685bc 100644 --- a/UFZ/MSBNK-UFZ-WANA008903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA008903B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Acetonaphthone CH$NAME: 2-Acetylnaphthalene CH$NAME: 1-naphthalen-2-ylethanone diff --git a/UFZ/MSBNK-UFZ-WANA008905070APH.txt b/UFZ/MSBNK-UFZ-WANA008905070APH.txt index 9a05badcbc1..f25159f3d97 100644 --- a/UFZ/MSBNK-UFZ-WANA008905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA008905070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Acetonaphthone CH$NAME: 2-Acetylnaphthalene CH$NAME: 1-naphthalen-2-ylethanone diff --git a/UFZ/MSBNK-UFZ-WANA008911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA008911C9CFPH.txt index 10a2c92e159..7f4988bb26a 100644 --- a/UFZ/MSBNK-UFZ-WANA008911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA008911C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Acetonaphthone CH$NAME: 2-Acetylnaphthalene CH$NAME: 1-naphthalen-2-ylethanone diff --git a/UFZ/MSBNK-UFZ-WANA008913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA008913D9F1PH.txt index 18f13c3e4c4..00b9a8ecc01 100644 --- a/UFZ/MSBNK-UFZ-WANA008913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA008913D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Acetonaphthone CH$NAME: 2-Acetylnaphthalene CH$NAME: 1-naphthalen-2-ylethanone diff --git a/UFZ/MSBNK-UFZ-WANA0089155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0089155BE0PH.txt index 0218754efb3..2057b27fe84 100644 --- a/UFZ/MSBNK-UFZ-WANA0089155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0089155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Acetonaphthone CH$NAME: 2-Acetylnaphthalene CH$NAME: 1-naphthalen-2-ylethanone diff --git a/UFZ/MSBNK-UFZ-WANA0089213166PH.txt b/UFZ/MSBNK-UFZ-WANA0089213166PH.txt index 0a7c9750588..c95633c319b 100644 --- a/UFZ/MSBNK-UFZ-WANA0089213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0089213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Acetonaphthone CH$NAME: 2-Acetylnaphthalene CH$NAME: 1-naphthalen-2-ylethanone diff --git a/UFZ/MSBNK-UFZ-WANA0089237762PH.txt b/UFZ/MSBNK-UFZ-WANA0089237762PH.txt index b4599cc230f..fb5fd8939d9 100644 --- a/UFZ/MSBNK-UFZ-WANA0089237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0089237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Acetonaphthone CH$NAME: 2-Acetylnaphthalene CH$NAME: 1-naphthalen-2-ylethanone diff --git a/UFZ/MSBNK-UFZ-WANA008925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA008925AF82PH.txt index b3b3e8bbad0..c66462f3391 100644 --- a/UFZ/MSBNK-UFZ-WANA008925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA008925AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Acetonaphthone CH$NAME: 2-Acetylnaphthalene CH$NAME: 1-naphthalen-2-ylethanone diff --git a/UFZ/MSBNK-UFZ-WANA009001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA009001AD6CPH.txt index b3e72b8f021..260f389429f 100644 --- a/UFZ/MSBNK-UFZ-WANA009001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA009001AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metribuzin CH$NAME: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA009003B085PH.txt b/UFZ/MSBNK-UFZ-WANA009003B085PH.txt index eb8277bfcc1..e3603bdb7ef 100644 --- a/UFZ/MSBNK-UFZ-WANA009003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA009003B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metribuzin CH$NAME: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA009005070APH.txt b/UFZ/MSBNK-UFZ-WANA009005070APH.txt index d2899190914..6e28a955de1 100644 --- a/UFZ/MSBNK-UFZ-WANA009005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA009005070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metribuzin CH$NAME: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA009011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA009011C9CFPH.txt index 42a05278368..aa6fba3e0af 100644 --- a/UFZ/MSBNK-UFZ-WANA009011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA009011C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metribuzin CH$NAME: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA009013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA009013D9F1PH.txt index e2918f731da..d088dff6df9 100644 --- a/UFZ/MSBNK-UFZ-WANA009013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA009013D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metribuzin CH$NAME: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0090155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0090155BE0PH.txt index 6e1d4480f86..cdae0874ba8 100644 --- a/UFZ/MSBNK-UFZ-WANA0090155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0090155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metribuzin CH$NAME: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA009201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA009201AD6CPH.txt index afc8b9da5be..3dee8a64eef 100644 --- a/UFZ/MSBNK-UFZ-WANA009201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA009201AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dimethenamid CH$NAME: 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA009203B085PH.txt b/UFZ/MSBNK-UFZ-WANA009203B085PH.txt index 30de4bea1e3..cf22401a3fc 100644 --- a/UFZ/MSBNK-UFZ-WANA009203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA009203B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dimethenamid CH$NAME: 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA009205070APH.txt b/UFZ/MSBNK-UFZ-WANA009205070APH.txt index 1247c526c30..dcaa38aa0da 100644 --- a/UFZ/MSBNK-UFZ-WANA009205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA009205070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dimethenamid CH$NAME: 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA009711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA009711C9CFPH.txt index 900582525a2..a0da7da5428 100644 --- a/UFZ/MSBNK-UFZ-WANA009711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA009711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Hexazinone CH$NAME: 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA009713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA009713D9F1PH.txt index caf76d708e1..b96184cc538 100644 --- a/UFZ/MSBNK-UFZ-WANA009713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA009713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Hexazinone CH$NAME: 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0097155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0097155BE0PH.txt index 78cde0b3c9d..4a5881e1e5c 100644 --- a/UFZ/MSBNK-UFZ-WANA0097155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0097155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Hexazinone CH$NAME: 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA010601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA010601AD6CPH.txt index 9f701d0f2b0..7094a3ad53a 100644 --- a/UFZ/MSBNK-UFZ-WANA010601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA010601AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Carbetamide CH$NAME: Carbetamex CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate diff --git a/UFZ/MSBNK-UFZ-WANA010603B085PH.txt b/UFZ/MSBNK-UFZ-WANA010603B085PH.txt index 2d365271ace..175f87d098b 100644 --- a/UFZ/MSBNK-UFZ-WANA010603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA010603B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Carbetamide CH$NAME: Carbetamex CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate diff --git a/UFZ/MSBNK-UFZ-WANA010605070APH.txt b/UFZ/MSBNK-UFZ-WANA010605070APH.txt index 251493e8a80..8cdbcdee8e0 100644 --- a/UFZ/MSBNK-UFZ-WANA010605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA010605070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Carbetamide CH$NAME: Carbetamex CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate diff --git a/UFZ/MSBNK-UFZ-WANA010611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA010611C9CFPH.txt index bf5aef75ea2..74b2c5092b1 100644 --- a/UFZ/MSBNK-UFZ-WANA010611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA010611C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Carbetamide CH$NAME: Carbetamex CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate diff --git a/UFZ/MSBNK-UFZ-WANA010613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA010613D9F1PH.txt index e460c48077a..73d59c33996 100644 --- a/UFZ/MSBNK-UFZ-WANA010613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA010613D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Carbetamide CH$NAME: Carbetamex CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate diff --git a/UFZ/MSBNK-UFZ-WANA0106155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0106155BE0PH.txt index 601b995733f..f9746aa10d0 100644 --- a/UFZ/MSBNK-UFZ-WANA0106155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0106155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Carbetamide CH$NAME: Carbetamex CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate diff --git a/UFZ/MSBNK-UFZ-WANA0106213166PH.txt b/UFZ/MSBNK-UFZ-WANA0106213166PH.txt index c54f147359e..bb50a7bb3a2 100644 --- a/UFZ/MSBNK-UFZ-WANA0106213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0106213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Carbetamide CH$NAME: Carbetamex CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate diff --git a/UFZ/MSBNK-UFZ-WANA0106237762PH.txt b/UFZ/MSBNK-UFZ-WANA0106237762PH.txt index 755a13a435c..48018f376c9 100644 --- a/UFZ/MSBNK-UFZ-WANA0106237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0106237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Carbetamide CH$NAME: Carbetamex CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate diff --git a/UFZ/MSBNK-UFZ-WANA010625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA010625AF82PH.txt index afc78341b2e..dbf56425a64 100644 --- a/UFZ/MSBNK-UFZ-WANA010625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA010625AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Carbetamide CH$NAME: Carbetamex CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate diff --git a/UFZ/MSBNK-UFZ-WANA010701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA010701AD6CPH.txt index b261660f82e..7c89e207026 100644 --- a/UFZ/MSBNK-UFZ-WANA010701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA010701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metalaxyl CH$NAME: methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA010703B085PH.txt b/UFZ/MSBNK-UFZ-WANA010703B085PH.txt index ebaae64defe..eaf1734a658 100644 --- a/UFZ/MSBNK-UFZ-WANA010703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA010703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metalaxyl CH$NAME: methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA010705070APH.txt b/UFZ/MSBNK-UFZ-WANA010705070APH.txt index f0415195766..99b85ab36e3 100644 --- a/UFZ/MSBNK-UFZ-WANA010705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA010705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metalaxyl CH$NAME: methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0110213166PH.txt b/UFZ/MSBNK-UFZ-WANA0110213166PH.txt index 8db57ab9d29..1473060dc9e 100644 --- a/UFZ/MSBNK-UFZ-WANA0110213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0110213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cyproconazole CH$NAME: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0110237762PH.txt b/UFZ/MSBNK-UFZ-WANA0110237762PH.txt index 303cce506dd..ab6346ff52e 100644 --- a/UFZ/MSBNK-UFZ-WANA0110237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0110237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cyproconazole CH$NAME: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA011025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA011025AF82PH.txt index c88cafddc6f..f608ef7405b 100644 --- a/UFZ/MSBNK-UFZ-WANA011025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA011025AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cyproconazole CH$NAME: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA011101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA011101AD6CPH.txt index 328c90be694..f917bbd4034 100644 --- a/UFZ/MSBNK-UFZ-WANA011101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA011101AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cyprodinil CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA011103B085PH.txt b/UFZ/MSBNK-UFZ-WANA011103B085PH.txt index ad5b4f03973..512b3e151e1 100644 --- a/UFZ/MSBNK-UFZ-WANA011103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA011103B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cyprodinil CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA011105070APH.txt b/UFZ/MSBNK-UFZ-WANA011105070APH.txt index b0bc4177993..a471c0a5ad2 100644 --- a/UFZ/MSBNK-UFZ-WANA011105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA011105070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cyprodinil CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA011111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA011111C9CFPH.txt index 40241f2ddff..0409a4506e6 100644 --- a/UFZ/MSBNK-UFZ-WANA011111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA011111C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cyprodinil CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA011113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA011113D9F1PH.txt index 33252e39b66..ffcf1ac4fc4 100644 --- a/UFZ/MSBNK-UFZ-WANA011113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA011113D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cyprodinil CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0111155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0111155BE0PH.txt index 0a8f0644ea6..84e584c80b0 100644 --- a/UFZ/MSBNK-UFZ-WANA0111155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0111155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cyprodinil CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0111213166PH.txt b/UFZ/MSBNK-UFZ-WANA0111213166PH.txt index 110804c8a4a..59d6330c4c6 100644 --- a/UFZ/MSBNK-UFZ-WANA0111213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0111213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cyprodinil CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0111237762PH.txt b/UFZ/MSBNK-UFZ-WANA0111237762PH.txt index dc568152cc3..53637516945 100644 --- a/UFZ/MSBNK-UFZ-WANA0111237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0111237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cyprodinil CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA011125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA011125AF82PH.txt index f8f440298ea..f60d9fdfc6a 100644 --- a/UFZ/MSBNK-UFZ-WANA011125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA011125AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cyprodinil CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA011701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA011701AD6CPH.txt index 530f769da3a..57808db4be0 100644 --- a/UFZ/MSBNK-UFZ-WANA011701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA011701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imidacloprid CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide diff --git a/UFZ/MSBNK-UFZ-WANA011703B085PH.txt b/UFZ/MSBNK-UFZ-WANA011703B085PH.txt index b2b5dce35e2..652eec67c65 100644 --- a/UFZ/MSBNK-UFZ-WANA011703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA011703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imidacloprid CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide diff --git a/UFZ/MSBNK-UFZ-WANA011705070APH.txt b/UFZ/MSBNK-UFZ-WANA011705070APH.txt index 54b99e05d49..121f7028318 100644 --- a/UFZ/MSBNK-UFZ-WANA011705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA011705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imidacloprid CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide diff --git a/UFZ/MSBNK-UFZ-WANA011711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA011711C9CFPH.txt index 450fd90443f..989dd9cc946 100644 --- a/UFZ/MSBNK-UFZ-WANA011711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA011711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imidacloprid CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide diff --git a/UFZ/MSBNK-UFZ-WANA011713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA011713D9F1PH.txt index 5ee69823efc..4db49392ce8 100644 --- a/UFZ/MSBNK-UFZ-WANA011713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA011713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imidacloprid CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide diff --git a/UFZ/MSBNK-UFZ-WANA0117155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0117155BE0PH.txt index 1bc86a57721..98d13d7398e 100644 --- a/UFZ/MSBNK-UFZ-WANA0117155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0117155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imidacloprid CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide diff --git a/UFZ/MSBNK-UFZ-WANA0117213166PH.txt b/UFZ/MSBNK-UFZ-WANA0117213166PH.txt index c4df18c05df..f3d50082f6d 100644 --- a/UFZ/MSBNK-UFZ-WANA0117213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0117213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imidacloprid CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide diff --git a/UFZ/MSBNK-UFZ-WANA0117237762PH.txt b/UFZ/MSBNK-UFZ-WANA0117237762PH.txt index 766e7d61b11..e4f072e0f83 100644 --- a/UFZ/MSBNK-UFZ-WANA0117237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0117237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imidacloprid CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide diff --git a/UFZ/MSBNK-UFZ-WANA011725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA011725AF82PH.txt index c9202e265f1..508cc11c267 100644 --- a/UFZ/MSBNK-UFZ-WANA011725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA011725AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imidacloprid CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide diff --git a/UFZ/MSBNK-UFZ-WANA011801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA011801AD6CPH.txt index d552d200399..5f2c937c146 100644 --- a/UFZ/MSBNK-UFZ-WANA011801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA011801AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dimethachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA011803B085PH.txt b/UFZ/MSBNK-UFZ-WANA011803B085PH.txt index 01bf6654442..4a18d230a5c 100644 --- a/UFZ/MSBNK-UFZ-WANA011803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA011803B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dimethachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA011805070APH.txt b/UFZ/MSBNK-UFZ-WANA011805070APH.txt index cbcd107c409..e689102c47c 100644 --- a/UFZ/MSBNK-UFZ-WANA011805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA011805070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dimethachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA011811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA011811C9CFPH.txt index 9380406971b..71d6250ce53 100644 --- a/UFZ/MSBNK-UFZ-WANA011811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA011811C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dimethachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA011813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA011813D9F1PH.txt index b4237f16617..350aeb953aa 100644 --- a/UFZ/MSBNK-UFZ-WANA011813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA011813D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dimethachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0118155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0118155BE0PH.txt index 66607360dc3..559ba025530 100644 --- a/UFZ/MSBNK-UFZ-WANA0118155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0118155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dimethachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0118213166PH.txt b/UFZ/MSBNK-UFZ-WANA0118213166PH.txt index 9a43f550de6..ca9f91a2d42 100644 --- a/UFZ/MSBNK-UFZ-WANA0118213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0118213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dimethachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0118237762PH.txt b/UFZ/MSBNK-UFZ-WANA0118237762PH.txt index 2237c6bab38..2e4ee9b1f9f 100644 --- a/UFZ/MSBNK-UFZ-WANA0118237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0118237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dimethachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA011825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA011825AF82PH.txt index bbbb89b57ec..c2ca79496ac 100644 --- a/UFZ/MSBNK-UFZ-WANA011825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA011825AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dimethachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA012601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA012601AD6CPH.txt index 53978d35c40..f041f821f89 100644 --- a/UFZ/MSBNK-UFZ-WANA012601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA012601AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Nicosulfuron CH$NAME: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA012603B085PH.txt b/UFZ/MSBNK-UFZ-WANA012603B085PH.txt index 09b8f9ef96f..02a5953ebb8 100644 --- a/UFZ/MSBNK-UFZ-WANA012603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA012603B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Nicosulfuron CH$NAME: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA012605070APH.txt b/UFZ/MSBNK-UFZ-WANA012605070APH.txt index 45c12610cf8..596c6935907 100644 --- a/UFZ/MSBNK-UFZ-WANA012605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA012605070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Nicosulfuron CH$NAME: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0126213166PH.txt b/UFZ/MSBNK-UFZ-WANA0126213166PH.txt index 7e5814705da..ad188cbeb9d 100644 --- a/UFZ/MSBNK-UFZ-WANA0126213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0126213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Nicosulfuron CH$NAME: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0126237762PH.txt b/UFZ/MSBNK-UFZ-WANA0126237762PH.txt index 8de7ab6c9f9..e1521619ac6 100644 --- a/UFZ/MSBNK-UFZ-WANA0126237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0126237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Nicosulfuron CH$NAME: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA012625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA012625AF82PH.txt index 14e67bacbd4..b104604691d 100644 --- a/UFZ/MSBNK-UFZ-WANA012625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA012625AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Nicosulfuron CH$NAME: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA013801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA013801AD6CPH.txt index c2c98ed4d2d..afa83608d35 100644 --- a/UFZ/MSBNK-UFZ-WANA013801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA013801AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prosulfocarb CH$NAME: S-benzyl N,N-dipropylcarbamothioate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA013803B085PH.txt b/UFZ/MSBNK-UFZ-WANA013803B085PH.txt index a52076a24d1..9ae6f05f970 100644 --- a/UFZ/MSBNK-UFZ-WANA013803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA013803B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prosulfocarb CH$NAME: S-benzyl N,N-dipropylcarbamothioate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA013805070APH.txt b/UFZ/MSBNK-UFZ-WANA013805070APH.txt index e4d1670b8b4..cc5b8999cf4 100644 --- a/UFZ/MSBNK-UFZ-WANA013805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA013805070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prosulfocarb CH$NAME: S-benzyl N,N-dipropylcarbamothioate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0138213166PH.txt b/UFZ/MSBNK-UFZ-WANA0138213166PH.txt index 83ed3f94fde..c68b8b546b9 100644 --- a/UFZ/MSBNK-UFZ-WANA0138213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0138213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prosulfocarb CH$NAME: S-benzyl N,N-dipropylcarbamothioate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0138237762PH.txt b/UFZ/MSBNK-UFZ-WANA0138237762PH.txt index e64db9c56b8..3f8fa8172a4 100644 --- a/UFZ/MSBNK-UFZ-WANA0138237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0138237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prosulfocarb CH$NAME: S-benzyl N,N-dipropylcarbamothioate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA013825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA013825AF82PH.txt index e46d9f6c5fb..e83b24fcac7 100644 --- a/UFZ/MSBNK-UFZ-WANA013825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA013825AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prosulfocarb CH$NAME: S-benzyl N,N-dipropylcarbamothioate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA014311C9CFPH.txt index a4140378c4e..b90210a838e 100644 --- a/UFZ/MSBNK-UFZ-WANA014311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA014311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Kresoxim-methyl CH$NAME: (E)-Methyl 2-(methoxyimino)-2-(2-((o-tolyloxy)methyl)phenyl)acetate CH$NAME: methyl (2Z)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate diff --git a/UFZ/MSBNK-UFZ-WANA014401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA014401AD6CPH.txt index 1507564b0f8..30b5bcd636c 100644 --- a/UFZ/MSBNK-UFZ-WANA014401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA014401AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pethoxamid CH$NAME: 2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014403B085PH.txt b/UFZ/MSBNK-UFZ-WANA014403B085PH.txt index 443d4f0c507..d3fd45dd7b2 100644 --- a/UFZ/MSBNK-UFZ-WANA014403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA014403B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pethoxamid CH$NAME: 2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014405070APH.txt b/UFZ/MSBNK-UFZ-WANA014405070APH.txt index 23c85494094..e29b3ed3958 100644 --- a/UFZ/MSBNK-UFZ-WANA014405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA014405070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pethoxamid CH$NAME: 2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA014711C9CFPH.txt index 56327d15fec..fc533451579 100644 --- a/UFZ/MSBNK-UFZ-WANA014711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA014711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metamitron CH$NAME: 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA014713D9F1PH.txt index c79e9b418b0..9f07b38ff4c 100644 --- a/UFZ/MSBNK-UFZ-WANA014713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA014713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metamitron CH$NAME: 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0147155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0147155BE0PH.txt index 50e0f10e4aa..1171a104034 100644 --- a/UFZ/MSBNK-UFZ-WANA0147155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0147155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metamitron CH$NAME: 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA014801AD6CPH.txt index 047c9df9499..c8e283f18a2 100644 --- a/UFZ/MSBNK-UFZ-WANA014801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA014801AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Chloridazon CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014803B085PH.txt b/UFZ/MSBNK-UFZ-WANA014803B085PH.txt index 7ebf38b48cb..55d30c0a6de 100644 --- a/UFZ/MSBNK-UFZ-WANA014803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA014803B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Chloridazon CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014805070APH.txt b/UFZ/MSBNK-UFZ-WANA014805070APH.txt index 23511fc7425..13b9751f075 100644 --- a/UFZ/MSBNK-UFZ-WANA014805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA014805070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Chloridazon CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA014811C9CFPH.txt index 06ba4f63d61..636b2f582c1 100644 --- a/UFZ/MSBNK-UFZ-WANA014811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA014811C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Chloridazon CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA014813D9F1PH.txt index f38a8a1a60c..4bf8e7be537 100644 --- a/UFZ/MSBNK-UFZ-WANA014813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA014813D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Chloridazon CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0148155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0148155BE0PH.txt index 7048c71efaa..b404761d61d 100644 --- a/UFZ/MSBNK-UFZ-WANA0148155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0148155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Chloridazon CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0148213166PH.txt b/UFZ/MSBNK-UFZ-WANA0148213166PH.txt index ce3c2863e76..8d36b628b62 100644 --- a/UFZ/MSBNK-UFZ-WANA0148213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0148213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Chloridazon CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0148237762PH.txt b/UFZ/MSBNK-UFZ-WANA0148237762PH.txt index 8be483e556a..0fc391f78c1 100644 --- a/UFZ/MSBNK-UFZ-WANA0148237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0148237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Chloridazon CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA014825AF82PH.txt index 59b95e7d9f3..b496a677c40 100644 --- a/UFZ/MSBNK-UFZ-WANA014825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA014825AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Chloridazon CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA014901AD6CPH.txt index be7e97ebfb5..f3a6ec05ed5 100644 --- a/UFZ/MSBNK-UFZ-WANA014901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA014901AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Spiroxamine CH$NAME: N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014903B085PH.txt b/UFZ/MSBNK-UFZ-WANA014903B085PH.txt index c8b6eb7395d..6ea42f34191 100644 --- a/UFZ/MSBNK-UFZ-WANA014903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA014903B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Spiroxamine CH$NAME: N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014905070APH.txt b/UFZ/MSBNK-UFZ-WANA014905070APH.txt index 913db951d5d..71373a178d0 100644 --- a/UFZ/MSBNK-UFZ-WANA014905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA014905070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Spiroxamine CH$NAME: N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA015301AD6CPH.txt index 6931736418f..a59d2a9cf6b 100644 --- a/UFZ/MSBNK-UFZ-WANA015301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA015301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pyrazophos CH$NAME: ethyl 2-diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015303B085PH.txt b/UFZ/MSBNK-UFZ-WANA015303B085PH.txt index fd5cb275994..1bcf02c7129 100644 --- a/UFZ/MSBNK-UFZ-WANA015303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA015303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pyrazophos CH$NAME: ethyl 2-diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015305070APH.txt b/UFZ/MSBNK-UFZ-WANA015305070APH.txt index e472d26478c..f0f2bbcc30a 100644 --- a/UFZ/MSBNK-UFZ-WANA015305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA015305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pyrazophos CH$NAME: ethyl 2-diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0153213166PH.txt b/UFZ/MSBNK-UFZ-WANA0153213166PH.txt index 73d0a41fc98..fb421dad4ca 100644 --- a/UFZ/MSBNK-UFZ-WANA0153213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0153213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pyrazophos CH$NAME: ethyl 2-diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0153237762PH.txt b/UFZ/MSBNK-UFZ-WANA0153237762PH.txt index 7e4d19aa488..032bfb15050 100644 --- a/UFZ/MSBNK-UFZ-WANA0153237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0153237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pyrazophos CH$NAME: ethyl 2-diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA015325AF82PH.txt index f622db0affe..7837365661b 100644 --- a/UFZ/MSBNK-UFZ-WANA015325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA015325AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pyrazophos CH$NAME: ethyl 2-diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0154213166PH.txt b/UFZ/MSBNK-UFZ-WANA0154213166PH.txt index 7cce6660485..296563e2293 100644 --- a/UFZ/MSBNK-UFZ-WANA0154213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0154213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Simetryn CH$NAME: 2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0154237762PH.txt b/UFZ/MSBNK-UFZ-WANA0154237762PH.txt index 955fd5878db..299175d4683 100644 --- a/UFZ/MSBNK-UFZ-WANA0154237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0154237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Simetryn CH$NAME: 2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA015425AF82PH.txt index 145a6ff37da..d170e5289e2 100644 --- a/UFZ/MSBNK-UFZ-WANA015425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA015425AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Simetryn CH$NAME: 2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0155213166PH.txt b/UFZ/MSBNK-UFZ-WANA0155213166PH.txt index 201ca740590..3a319cd38bd 100644 --- a/UFZ/MSBNK-UFZ-WANA0155213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0155213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Azoxystrobin CH$NAME: methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxy-prop-2-enoate CH$NAME: methyl 2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate diff --git a/UFZ/MSBNK-UFZ-WANA0155237762PH.txt b/UFZ/MSBNK-UFZ-WANA0155237762PH.txt index 06a1a21362e..7fed1ed86fa 100644 --- a/UFZ/MSBNK-UFZ-WANA0155237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0155237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Azoxystrobin CH$NAME: methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxy-prop-2-enoate CH$NAME: methyl 2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate diff --git a/UFZ/MSBNK-UFZ-WANA015525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA015525AF82PH.txt index 0f4494b24e6..47cbc5920bf 100644 --- a/UFZ/MSBNK-UFZ-WANA015525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA015525AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Azoxystrobin CH$NAME: methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxy-prop-2-enoate CH$NAME: methyl 2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate diff --git a/UFZ/MSBNK-UFZ-WANA015601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA015601AD6CPH.txt index e6ca3497fad..6cc1d31679e 100644 --- a/UFZ/MSBNK-UFZ-WANA015601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA015601AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenpropimorph CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015603B085PH.txt b/UFZ/MSBNK-UFZ-WANA015603B085PH.txt index 1af1fb7b34f..acb1d3f3abf 100644 --- a/UFZ/MSBNK-UFZ-WANA015603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA015603B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenpropimorph CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015605070APH.txt b/UFZ/MSBNK-UFZ-WANA015605070APH.txt index 88a8fc326a5..b805481b9be 100644 --- a/UFZ/MSBNK-UFZ-WANA015605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA015605070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenpropimorph CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA015611C9CFPH.txt index d470b1fb68f..4a5ab9dff9c 100644 --- a/UFZ/MSBNK-UFZ-WANA015611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA015611C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenpropimorph CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA015613D9F1PH.txt index 1a2b9840f78..254eef9bbe1 100644 --- a/UFZ/MSBNK-UFZ-WANA015613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA015613D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenpropimorph CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0156155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0156155BE0PH.txt index 86065968261..9a59a7eec1b 100644 --- a/UFZ/MSBNK-UFZ-WANA0156155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0156155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenpropimorph CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0156213166PH.txt b/UFZ/MSBNK-UFZ-WANA0156213166PH.txt index 213ce1e2e9c..95aabf3f96f 100644 --- a/UFZ/MSBNK-UFZ-WANA0156213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0156213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenpropimorph CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0156237762PH.txt b/UFZ/MSBNK-UFZ-WANA0156237762PH.txt index 35d69bf916b..06ddd89ac4e 100644 --- a/UFZ/MSBNK-UFZ-WANA0156237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0156237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenpropimorph CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA015625AF82PH.txt index 1312648f927..911d3dac083 100644 --- a/UFZ/MSBNK-UFZ-WANA015625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA015625AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenpropimorph CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA015701AD6CPH.txt index 5fbfd8f9f68..54d10440bd7 100644 --- a/UFZ/MSBNK-UFZ-WANA015701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA015701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Epoxiconazole CH$NAME: 1-{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole CH$NAME: 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole diff --git a/UFZ/MSBNK-UFZ-WANA015703B085PH.txt b/UFZ/MSBNK-UFZ-WANA015703B085PH.txt index 09d5384d03b..3f802da10df 100644 --- a/UFZ/MSBNK-UFZ-WANA015703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA015703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Epoxiconazole CH$NAME: 1-{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole CH$NAME: 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole diff --git a/UFZ/MSBNK-UFZ-WANA015705070APH.txt b/UFZ/MSBNK-UFZ-WANA015705070APH.txt index 853a7133954..57f5ac1b02b 100644 --- a/UFZ/MSBNK-UFZ-WANA015705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA015705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Epoxiconazole CH$NAME: 1-{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole CH$NAME: 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole diff --git a/UFZ/MSBNK-UFZ-WANA015901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA015901AD6CPH.txt index 8d46585467b..17aa43771a4 100644 --- a/UFZ/MSBNK-UFZ-WANA015901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA015901AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bendiocarb CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015903B085PH.txt b/UFZ/MSBNK-UFZ-WANA015903B085PH.txt index 524a2271aa3..4ecdc714400 100644 --- a/UFZ/MSBNK-UFZ-WANA015903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA015903B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bendiocarb CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015905070APH.txt b/UFZ/MSBNK-UFZ-WANA015905070APH.txt index 39a8642b866..58cdf861ed5 100644 --- a/UFZ/MSBNK-UFZ-WANA015905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA015905070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bendiocarb CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA015911C9CFPH.txt index 14d9d8a7372..ac5a9068503 100644 --- a/UFZ/MSBNK-UFZ-WANA015911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA015911C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bendiocarb CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA015913D9F1PH.txt index 0ca30072b26..b18bc3dd4d1 100644 --- a/UFZ/MSBNK-UFZ-WANA015913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA015913D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bendiocarb CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0159155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0159155BE0PH.txt index cd3e87f8a5c..018381c1461 100644 --- a/UFZ/MSBNK-UFZ-WANA0159155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0159155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bendiocarb CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0159213166PH.txt b/UFZ/MSBNK-UFZ-WANA0159213166PH.txt index e450c0fcc5e..440516f0f5c 100644 --- a/UFZ/MSBNK-UFZ-WANA0159213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0159213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bendiocarb CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0159237762PH.txt b/UFZ/MSBNK-UFZ-WANA0159237762PH.txt index c8b93120564..2b77a2019e5 100644 --- a/UFZ/MSBNK-UFZ-WANA0159237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0159237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bendiocarb CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA015925AF82PH.txt index b4b813b5eee..1b3a19f0016 100644 --- a/UFZ/MSBNK-UFZ-WANA015925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA015925AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bendiocarb CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA016001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA016001AD6CPH.txt index e6d8bfb3551..cc8d4db3468 100644 --- a/UFZ/MSBNK-UFZ-WANA016001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA016001AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Butylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H15NO2S diff --git a/UFZ/MSBNK-UFZ-WANA016003B085PH.txt b/UFZ/MSBNK-UFZ-WANA016003B085PH.txt index 4c5a7693911..8703b296d07 100644 --- a/UFZ/MSBNK-UFZ-WANA016003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA016003B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Butylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H15NO2S diff --git a/UFZ/MSBNK-UFZ-WANA016005070APH.txt b/UFZ/MSBNK-UFZ-WANA016005070APH.txt index ea4750c970b..43427a4257c 100644 --- a/UFZ/MSBNK-UFZ-WANA016005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA016005070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Butylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H15NO2S diff --git a/UFZ/MSBNK-UFZ-WANA016201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA016201AD6CPH.txt index a047d798ad9..e47adc190f3 100644 --- a/UFZ/MSBNK-UFZ-WANA016201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA016201AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diazepam CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA016203B085PH.txt b/UFZ/MSBNK-UFZ-WANA016203B085PH.txt index ca0f0b24fd3..49757359461 100644 --- a/UFZ/MSBNK-UFZ-WANA016203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA016203B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diazepam CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA016205070APH.txt b/UFZ/MSBNK-UFZ-WANA016205070APH.txt index 21ced5c2538..669880aab41 100644 --- a/UFZ/MSBNK-UFZ-WANA016205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA016205070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diazepam CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA016211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA016211C9CFPH.txt index 1bccf71305a..fd0ebf4e671 100644 --- a/UFZ/MSBNK-UFZ-WANA016211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA016211C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diazepam CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA016213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA016213D9F1PH.txt index 0c1e9e54302..71187ebb4db 100644 --- a/UFZ/MSBNK-UFZ-WANA016213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA016213D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diazepam CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0162155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0162155BE0PH.txt index f675cf0fe40..cdc141e1512 100644 --- a/UFZ/MSBNK-UFZ-WANA0162155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0162155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diazepam CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0162213166PH.txt b/UFZ/MSBNK-UFZ-WANA0162213166PH.txt index c0a9587b1b3..649859ca59f 100644 --- a/UFZ/MSBNK-UFZ-WANA0162213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0162213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diazepam CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0162237762PH.txt b/UFZ/MSBNK-UFZ-WANA0162237762PH.txt index 66c63a06173..2434ec45c5a 100644 --- a/UFZ/MSBNK-UFZ-WANA0162237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0162237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diazepam CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA016225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA016225AF82PH.txt index 9070d9e1e91..1cb6083e2de 100644 --- a/UFZ/MSBNK-UFZ-WANA016225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA016225AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diazepam CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA016711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA016711C9CFPH.txt index 2b88ddead78..a9b8717b437 100644 --- a/UFZ/MSBNK-UFZ-WANA016711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA016711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tris(2-chloroethyl)phosphate CH$NAME: tris(2-chloroethyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA016713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA016713D9F1PH.txt index af8bcf84fc0..e499763d9ef 100644 --- a/UFZ/MSBNK-UFZ-WANA016713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA016713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tris(2-chloroethyl)phosphate CH$NAME: tris(2-chloroethyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0167155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0167155BE0PH.txt index c6dd55d1260..8078b332852 100644 --- a/UFZ/MSBNK-UFZ-WANA0167155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0167155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tris(2-chloroethyl)phosphate CH$NAME: tris(2-chloroethyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017103B085PH.txt b/UFZ/MSBNK-UFZ-WANA017103B085PH.txt index 03d4b175f54..d032eb523bd 100644 --- a/UFZ/MSBNK-UFZ-WANA017103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA017103B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clarithromycin CH$NAME: 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017105070APH.txt b/UFZ/MSBNK-UFZ-WANA017105070APH.txt index 9c5a7f22748..cbec84755e8 100644 --- a/UFZ/MSBNK-UFZ-WANA017105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA017105070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clarithromycin CH$NAME: 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA017301AD6CPH.txt index f61db4e02af..67fe0e48771 100644 --- a/UFZ/MSBNK-UFZ-WANA017301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA017301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desethylatrazine CH$NAME: Deethylatrazine CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA017303B085PH.txt b/UFZ/MSBNK-UFZ-WANA017303B085PH.txt index 99d00adab6c..cd988732640 100644 --- a/UFZ/MSBNK-UFZ-WANA017303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA017303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desethylatrazine CH$NAME: Deethylatrazine CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA017305070APH.txt b/UFZ/MSBNK-UFZ-WANA017305070APH.txt index b068f4f48e8..e633c1d6bfc 100644 --- a/UFZ/MSBNK-UFZ-WANA017305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA017305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desethylatrazine CH$NAME: Deethylatrazine CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA017311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA017311C9CFPH.txt index f0107903ab1..f5efffa612a 100644 --- a/UFZ/MSBNK-UFZ-WANA017311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA017311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desethylatrazine CH$NAME: Deethylatrazine CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA017313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA017313D9F1PH.txt index e80668ddbbf..0eda6c9a191 100644 --- a/UFZ/MSBNK-UFZ-WANA017313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA017313D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desethylatrazine CH$NAME: Deethylatrazine CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA0173155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0173155BE0PH.txt index 386df3ffa45..080b236a098 100644 --- a/UFZ/MSBNK-UFZ-WANA0173155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0173155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desethylatrazine CH$NAME: Deethylatrazine CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA0173213166PH.txt b/UFZ/MSBNK-UFZ-WANA0173213166PH.txt index 242e48de04d..095affa400e 100644 --- a/UFZ/MSBNK-UFZ-WANA0173213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0173213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desethylatrazine CH$NAME: Deethylatrazine CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA0173237762PH.txt b/UFZ/MSBNK-UFZ-WANA0173237762PH.txt index fdf41ef3d78..5f56ae740ef 100644 --- a/UFZ/MSBNK-UFZ-WANA0173237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0173237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desethylatrazine CH$NAME: Deethylatrazine CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA017325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA017325AF82PH.txt index c46013e81be..8a57c684ada 100644 --- a/UFZ/MSBNK-UFZ-WANA017325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA017325AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desethylatrazine CH$NAME: Deethylatrazine CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA017401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA017401AD6CPH.txt index ac3d6628d23..36b19376dc9 100644 --- a/UFZ/MSBNK-UFZ-WANA017401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA017401AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ketoprofen CH$NAME: 2-(3-benzoylphenyl)propanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017403B085PH.txt b/UFZ/MSBNK-UFZ-WANA017403B085PH.txt index 44521d0f6dd..d53b95ba286 100644 --- a/UFZ/MSBNK-UFZ-WANA017403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA017403B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ketoprofen CH$NAME: 2-(3-benzoylphenyl)propanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017405070APH.txt b/UFZ/MSBNK-UFZ-WANA017405070APH.txt index 08bcc40d53b..8f0ea546a72 100644 --- a/UFZ/MSBNK-UFZ-WANA017405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA017405070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ketoprofen CH$NAME: 2-(3-benzoylphenyl)propanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA017411C9CFPH.txt index 6a03c4b5c57..150bcc31a76 100644 --- a/UFZ/MSBNK-UFZ-WANA017411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA017411C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ketoprofen CH$NAME: 2-(3-benzoylphenyl)propanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA017413D9F1PH.txt index b1dd4400715..4892122b737 100644 --- a/UFZ/MSBNK-UFZ-WANA017413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA017413D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ketoprofen CH$NAME: 2-(3-benzoylphenyl)propanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0174155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0174155BE0PH.txt index 21a72e07e73..39f7279a201 100644 --- a/UFZ/MSBNK-UFZ-WANA0174155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0174155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ketoprofen CH$NAME: 2-(3-benzoylphenyl)propanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0176213166PH.txt b/UFZ/MSBNK-UFZ-WANA0176213166PH.txt index 98f61ad6370..fd568288d67 100644 --- a/UFZ/MSBNK-UFZ-WANA0176213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0176213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Sulfamethoxazole CH$NAME: 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0176237762PH.txt b/UFZ/MSBNK-UFZ-WANA0176237762PH.txt index 91e577268a7..ee22f3aa20c 100644 --- a/UFZ/MSBNK-UFZ-WANA0176237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0176237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Sulfamethoxazole CH$NAME: 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA017625AF82PH.txt index 568d183086a..cb086143c67 100644 --- a/UFZ/MSBNK-UFZ-WANA017625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA017625AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Sulfamethoxazole CH$NAME: 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA017801AD6CPH.txt index e550bd2c410..ff7899e8283 100644 --- a/UFZ/MSBNK-UFZ-WANA017801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA017801AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Sulfapyridine CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017803B085PH.txt b/UFZ/MSBNK-UFZ-WANA017803B085PH.txt index 60093638174..ade2e5344dc 100644 --- a/UFZ/MSBNK-UFZ-WANA017803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA017803B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Sulfapyridine CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017805070APH.txt b/UFZ/MSBNK-UFZ-WANA017805070APH.txt index 9f960e5122c..443474dfc42 100644 --- a/UFZ/MSBNK-UFZ-WANA017805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA017805070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Sulfapyridine CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA017811C9CFPH.txt index c6f7600e117..ec23577ef05 100644 --- a/UFZ/MSBNK-UFZ-WANA017811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA017811C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Sulfapyridine CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA017813D9F1PH.txt index c7ffb1ce85f..d45dc6446cf 100644 --- a/UFZ/MSBNK-UFZ-WANA017813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA017813D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Sulfapyridine CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0178155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0178155BE0PH.txt index ad69d90e3c6..9c246a0ddc3 100644 --- a/UFZ/MSBNK-UFZ-WANA0178155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0178155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Sulfapyridine CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0178213166PH.txt b/UFZ/MSBNK-UFZ-WANA0178213166PH.txt index 20757e72f6a..b75c9966958 100644 --- a/UFZ/MSBNK-UFZ-WANA0178213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0178213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Sulfapyridine CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0178237762PH.txt b/UFZ/MSBNK-UFZ-WANA0178237762PH.txt index ca0f8adb9f0..7c1918ea23c 100644 --- a/UFZ/MSBNK-UFZ-WANA0178237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0178237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Sulfapyridine CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA017825AF82PH.txt index 23c8ff38caa..69c9b34af2f 100644 --- a/UFZ/MSBNK-UFZ-WANA017825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA017825AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Sulfapyridine CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA017901AD6CPH.txt index b04834732e5..a5100e60e56 100644 --- a/UFZ/MSBNK-UFZ-WANA017901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA017901AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desethylterbutylazine CH$NAME: Desethylterbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA017903B085PH.txt b/UFZ/MSBNK-UFZ-WANA017903B085PH.txt index 1b6ea2e5fd3..9c6c02882bb 100644 --- a/UFZ/MSBNK-UFZ-WANA017903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA017903B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desethylterbutylazine CH$NAME: Desethylterbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA017905070APH.txt b/UFZ/MSBNK-UFZ-WANA017905070APH.txt index 34e6a2af06a..8e511bd36bf 100644 --- a/UFZ/MSBNK-UFZ-WANA017905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA017905070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desethylterbutylazine CH$NAME: Desethylterbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA017911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA017911C9CFPH.txt index 7af18b8fda6..c707018e82f 100644 --- a/UFZ/MSBNK-UFZ-WANA017911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA017911C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desethylterbutylazine CH$NAME: Desethylterbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA017913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA017913D9F1PH.txt index ed5d98b9d56..9a2c959f809 100644 --- a/UFZ/MSBNK-UFZ-WANA017913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA017913D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desethylterbutylazine CH$NAME: Desethylterbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA0179155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0179155BE0PH.txt index ab01c229c00..041ea4dd899 100644 --- a/UFZ/MSBNK-UFZ-WANA0179155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0179155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desethylterbutylazine CH$NAME: Desethylterbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA0179213166PH.txt b/UFZ/MSBNK-UFZ-WANA0179213166PH.txt index aee9cf6c8cb..5bdaf137c2b 100644 --- a/UFZ/MSBNK-UFZ-WANA0179213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0179213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desethylterbutylazine CH$NAME: Desethylterbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA0179237762PH.txt b/UFZ/MSBNK-UFZ-WANA0179237762PH.txt index ea73f9adeeb..f369f3ef4a9 100644 --- a/UFZ/MSBNK-UFZ-WANA0179237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0179237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desethylterbutylazine CH$NAME: Desethylterbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA017925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA017925AF82PH.txt index 13468cbcbbc..838fe6a1973 100644 --- a/UFZ/MSBNK-UFZ-WANA017925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA017925AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desethylterbutylazine CH$NAME: Desethylterbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA018001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA018001AD6CPH.txt index e827a22f83c..c748dba5ace 100644 --- a/UFZ/MSBNK-UFZ-WANA018001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA018001AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ethion CH$NAME: diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA018003B085PH.txt b/UFZ/MSBNK-UFZ-WANA018003B085PH.txt index 0aefa8a13b7..4b498b88d53 100644 --- a/UFZ/MSBNK-UFZ-WANA018003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA018003B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ethion CH$NAME: diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA018005070APH.txt b/UFZ/MSBNK-UFZ-WANA018005070APH.txt index 51f30c143cd..10d1e1b5837 100644 --- a/UFZ/MSBNK-UFZ-WANA018005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA018005070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ethion CH$NAME: diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0182213166PH.txt b/UFZ/MSBNK-UFZ-WANA0182213166PH.txt index 7cccc24486d..2647e0eec27 100644 --- a/UFZ/MSBNK-UFZ-WANA0182213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0182213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ethyl azinphos CH$NAME: Azinphos-ethyl CH$NAME: 3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA0182237762PH.txt b/UFZ/MSBNK-UFZ-WANA0182237762PH.txt index 6381f632753..d410ef9f556 100644 --- a/UFZ/MSBNK-UFZ-WANA0182237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0182237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ethyl azinphos CH$NAME: Azinphos-ethyl CH$NAME: 3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA018225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA018225AF82PH.txt index 7575f9a6c4d..de5c9f90b6b 100644 --- a/UFZ/MSBNK-UFZ-WANA018225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA018225AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ethyl azinphos CH$NAME: Azinphos-ethyl CH$NAME: 3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA018401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA018401AD6CPH.txt index 85859efeeba..eea1b2c8a12 100644 --- a/UFZ/MSBNK-UFZ-WANA018401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA018401AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desisopropylatrazine CH$NAME: Deisopropylatrazine CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA018403B085PH.txt b/UFZ/MSBNK-UFZ-WANA018403B085PH.txt index 5b577140270..d3c355338b9 100644 --- a/UFZ/MSBNK-UFZ-WANA018403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA018403B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desisopropylatrazine CH$NAME: Deisopropylatrazine CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA018405070APH.txt b/UFZ/MSBNK-UFZ-WANA018405070APH.txt index 29ae3cf1b76..655dcd53482 100644 --- a/UFZ/MSBNK-UFZ-WANA018405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA018405070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desisopropylatrazine CH$NAME: Deisopropylatrazine CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA018411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA018411C9CFPH.txt index 50d82822ff5..1a8ab672b24 100644 --- a/UFZ/MSBNK-UFZ-WANA018411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA018411C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desisopropylatrazine CH$NAME: Deisopropylatrazine CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA018413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA018413D9F1PH.txt index f082f1fe020..094d905dd93 100644 --- a/UFZ/MSBNK-UFZ-WANA018413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA018413D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desisopropylatrazine CH$NAME: Deisopropylatrazine CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA0184155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0184155BE0PH.txt index a2515f79d48..e8e4dce25e5 100644 --- a/UFZ/MSBNK-UFZ-WANA0184155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0184155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desisopropylatrazine CH$NAME: Deisopropylatrazine CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA0184213166PH.txt b/UFZ/MSBNK-UFZ-WANA0184213166PH.txt index 071f5d0d1e1..c75a776e89e 100644 --- a/UFZ/MSBNK-UFZ-WANA0184213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0184213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desisopropylatrazine CH$NAME: Deisopropylatrazine CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA0184237762PH.txt b/UFZ/MSBNK-UFZ-WANA0184237762PH.txt index b00d37a1c84..4a0aff6f207 100644 --- a/UFZ/MSBNK-UFZ-WANA0184237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0184237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desisopropylatrazine CH$NAME: Deisopropylatrazine CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA018425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA018425AF82PH.txt index 2a1a7806cee..1aaaf66b5b1 100644 --- a/UFZ/MSBNK-UFZ-WANA018425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA018425AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desisopropylatrazine CH$NAME: Deisopropylatrazine CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA019101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA019101AD6CPH.txt index 0f06d4fcfba..9a605dda4a5 100644 --- a/UFZ/MSBNK-UFZ-WANA019101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA019101AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Celestolide CH$NAME: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA019103B085PH.txt b/UFZ/MSBNK-UFZ-WANA019103B085PH.txt index d30e2ed9b41..b92c73620ca 100644 --- a/UFZ/MSBNK-UFZ-WANA019103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA019103B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Celestolide CH$NAME: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA019105070APH.txt b/UFZ/MSBNK-UFZ-WANA019105070APH.txt index db2697a83e0..4d0596fa6e7 100644 --- a/UFZ/MSBNK-UFZ-WANA019105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA019105070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Celestolide CH$NAME: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0191213166PH.txt b/UFZ/MSBNK-UFZ-WANA0191213166PH.txt index 71fc4422fe6..d678e39ef91 100644 --- a/UFZ/MSBNK-UFZ-WANA0191213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0191213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Celestolide CH$NAME: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0191237762PH.txt b/UFZ/MSBNK-UFZ-WANA0191237762PH.txt index ecc0beee0fd..76615fe4189 100644 --- a/UFZ/MSBNK-UFZ-WANA0191237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0191237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Celestolide CH$NAME: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA019125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA019125AF82PH.txt index 174defb7193..32a43ecdf33 100644 --- a/UFZ/MSBNK-UFZ-WANA019125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA019125AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Celestolide CH$NAME: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA019201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA019201AD6CPH.txt index 073e7743976..d63efae0543 100644 --- a/UFZ/MSBNK-UFZ-WANA019201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA019201AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tonalide CH$NAME: Tonalid CH$NAME: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA019203B085PH.txt b/UFZ/MSBNK-UFZ-WANA019203B085PH.txt index 54ba3b35669..cfa30dd7a8a 100644 --- a/UFZ/MSBNK-UFZ-WANA019203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA019203B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tonalide CH$NAME: Tonalid CH$NAME: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA019205070APH.txt b/UFZ/MSBNK-UFZ-WANA019205070APH.txt index 42794cfb725..ed16c3a69ef 100644 --- a/UFZ/MSBNK-UFZ-WANA019205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA019205070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tonalide CH$NAME: Tonalid CH$NAME: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA0192213166PH.txt b/UFZ/MSBNK-UFZ-WANA0192213166PH.txt index 506b79775e0..d61842f9b2d 100644 --- a/UFZ/MSBNK-UFZ-WANA0192213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0192213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tonalide CH$NAME: Tonalid CH$NAME: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA0192237762PH.txt b/UFZ/MSBNK-UFZ-WANA0192237762PH.txt index 1b065cbda70..d529c2b5a88 100644 --- a/UFZ/MSBNK-UFZ-WANA0192237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0192237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tonalide CH$NAME: Tonalid CH$NAME: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA019225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA019225AF82PH.txt index 86cefa9d95a..f7a9661960c 100644 --- a/UFZ/MSBNK-UFZ-WANA019225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA019225AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tonalide CH$NAME: Tonalid CH$NAME: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA019311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA019311C9CFPH.txt index 80bcb64fdc7..13298aa3843 100644 --- a/UFZ/MSBNK-UFZ-WANA019311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA019311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cashmeran CH$NAME: 1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA019313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA019313D9F1PH.txt index d8b23819b1d..49c065cd7b6 100644 --- a/UFZ/MSBNK-UFZ-WANA019313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA019313D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cashmeran CH$NAME: 1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0193155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0193155BE0PH.txt index c197fdfe57a..8a9cdc70c5b 100644 --- a/UFZ/MSBNK-UFZ-WANA0193155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0193155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cashmeran CH$NAME: 1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA019401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA019401AD6CPH.txt index 424a14beabb..4af1df50758 100644 --- a/UFZ/MSBNK-UFZ-WANA019401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA019401AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Octyl-methoxycinnamate CH$NAME: Octinoxate CH$NAME: 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate diff --git a/UFZ/MSBNK-UFZ-WANA019403B085PH.txt b/UFZ/MSBNK-UFZ-WANA019403B085PH.txt index f3756b0c9cb..084bd8108a6 100644 --- a/UFZ/MSBNK-UFZ-WANA019403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA019403B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Octyl-methoxycinnamate CH$NAME: Octinoxate CH$NAME: 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate diff --git a/UFZ/MSBNK-UFZ-WANA019501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA019501AD6CPH.txt index d91ba0e4440..829d8d493b4 100644 --- a/UFZ/MSBNK-UFZ-WANA019501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA019501AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-(2-(Chlorophenyl)amino)benzaldehyde CH$NAME: 2-((2-Chlorophenyl)amino)benzaldehyde CH$NAME: 2-(2-chloroanilino)benzaldehyde diff --git a/UFZ/MSBNK-UFZ-WANA019503B085PH.txt b/UFZ/MSBNK-UFZ-WANA019503B085PH.txt index bf34c8d7cd0..a8e3bfd0765 100644 --- a/UFZ/MSBNK-UFZ-WANA019503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA019503B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-(2-(Chlorophenyl)amino)benzaldehyde CH$NAME: 2-((2-Chlorophenyl)amino)benzaldehyde CH$NAME: 2-(2-chloroanilino)benzaldehyde diff --git a/UFZ/MSBNK-UFZ-WANA019505070APH.txt b/UFZ/MSBNK-UFZ-WANA019505070APH.txt index 57947f19504..9313941bfdd 100644 --- a/UFZ/MSBNK-UFZ-WANA019505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA019505070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-(2-(Chlorophenyl)amino)benzaldehyde CH$NAME: 2-((2-Chlorophenyl)amino)benzaldehyde CH$NAME: 2-(2-chloroanilino)benzaldehyde diff --git a/UFZ/MSBNK-UFZ-WANA019511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA019511C9CFPH.txt index 00d9b1a82d8..63526a3c180 100644 --- a/UFZ/MSBNK-UFZ-WANA019511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA019511C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-(2-(Chlorophenyl)amino)benzaldehyde CH$NAME: 2-((2-Chlorophenyl)amino)benzaldehyde CH$NAME: 2-(2-chloroanilino)benzaldehyde diff --git a/UFZ/MSBNK-UFZ-WANA019513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA019513D9F1PH.txt index 7c7db17a1a2..949647c2efb 100644 --- a/UFZ/MSBNK-UFZ-WANA019513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA019513D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-(2-(Chlorophenyl)amino)benzaldehyde CH$NAME: 2-((2-Chlorophenyl)amino)benzaldehyde CH$NAME: 2-(2-chloroanilino)benzaldehyde diff --git a/UFZ/MSBNK-UFZ-WANA0195155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0195155BE0PH.txt index 66f27283cfe..049cb1e516f 100644 --- a/UFZ/MSBNK-UFZ-WANA0195155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0195155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-(2-(Chlorophenyl)amino)benzaldehyde CH$NAME: 2-((2-Chlorophenyl)amino)benzaldehyde CH$NAME: 2-(2-chloroanilino)benzaldehyde diff --git a/UFZ/MSBNK-UFZ-WANA019601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA019601AD6CPH.txt index 458cb5a83ff..00953f918cc 100644 --- a/UFZ/MSBNK-UFZ-WANA019601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA019601AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Carbendazim CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA019603B085PH.txt b/UFZ/MSBNK-UFZ-WANA019603B085PH.txt index 0aa8cc65c16..6fd6ebac9d4 100644 --- a/UFZ/MSBNK-UFZ-WANA019603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA019603B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Carbendazim CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA019605070APH.txt b/UFZ/MSBNK-UFZ-WANA019605070APH.txt index f2d0f2102b0..956ed9f8f05 100644 --- a/UFZ/MSBNK-UFZ-WANA019605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA019605070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Carbendazim CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA019611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA019611C9CFPH.txt index a7f2cd1d48b..a64ed0613dc 100644 --- a/UFZ/MSBNK-UFZ-WANA019611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA019611C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Carbendazim CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA019613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA019613D9F1PH.txt index a6ff16acf65..490e86a3cf9 100644 --- a/UFZ/MSBNK-UFZ-WANA019613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA019613D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Carbendazim CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0196155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0196155BE0PH.txt index 6b3ae8154da..5c5edba5dc1 100644 --- a/UFZ/MSBNK-UFZ-WANA0196155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0196155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Carbendazim CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0196213166PH.txt b/UFZ/MSBNK-UFZ-WANA0196213166PH.txt index 0c3112b7d12..25f204d39d0 100644 --- a/UFZ/MSBNK-UFZ-WANA0196213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0196213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Carbendazim CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0196237762PH.txt b/UFZ/MSBNK-UFZ-WANA0196237762PH.txt index 21ff3a27ccd..2e6c258aa54 100644 --- a/UFZ/MSBNK-UFZ-WANA0196237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0196237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Carbendazim CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA019625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA019625AF82PH.txt index 54d65242b66..57751fc1b81 100644 --- a/UFZ/MSBNK-UFZ-WANA019625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA019625AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Carbendazim CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0200213166PH.txt b/UFZ/MSBNK-UFZ-WANA0200213166PH.txt index 2d0133b1899..a5ee5aaa29f 100644 --- a/UFZ/MSBNK-UFZ-WANA0200213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0200213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 1,2-Benzisothiazolinone CH$NAME: 1,2-Benzisothiazol-3(2H)-one CH$NAME: 1,2-benzothiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA0200237762PH.txt b/UFZ/MSBNK-UFZ-WANA0200237762PH.txt index 49f13c19319..ae47c010827 100644 --- a/UFZ/MSBNK-UFZ-WANA0200237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0200237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 1,2-Benzisothiazolinone CH$NAME: 1,2-Benzisothiazol-3(2H)-one CH$NAME: 1,2-benzothiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA020025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA020025AF82PH.txt index 0fc32c9bc55..9ca289d4e57 100644 --- a/UFZ/MSBNK-UFZ-WANA020025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA020025AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 1,2-Benzisothiazolinone CH$NAME: 1,2-Benzisothiazol-3(2H)-one CH$NAME: 1,2-benzothiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA0201213166PH.txt b/UFZ/MSBNK-UFZ-WANA0201213166PH.txt index 2a367f9c62a..a2a367f252d 100644 --- a/UFZ/MSBNK-UFZ-WANA0201213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0201213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Linuron CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0201237762PH.txt b/UFZ/MSBNK-UFZ-WANA0201237762PH.txt index 17adb223495..4f0ffaab595 100644 --- a/UFZ/MSBNK-UFZ-WANA0201237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0201237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Linuron CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA020125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA020125AF82PH.txt index 4443494b3ea..66a64997981 100644 --- a/UFZ/MSBNK-UFZ-WANA020125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA020125AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Linuron CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA020211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA020211C9CFPH.txt index 8a225461cd9..4a2110400fd 100644 --- a/UFZ/MSBNK-UFZ-WANA020211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA020211C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Terbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA020213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA020213D9F1PH.txt index 54d0035147a..a4843383fa3 100644 --- a/UFZ/MSBNK-UFZ-WANA020213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA020213D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Terbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0202155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0202155BE0PH.txt index 619c468f7af..a538d5acfc0 100644 --- a/UFZ/MSBNK-UFZ-WANA0202155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0202155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Terbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0202213166PH.txt b/UFZ/MSBNK-UFZ-WANA0202213166PH.txt index be8cf508c97..586cde0a144 100644 --- a/UFZ/MSBNK-UFZ-WANA0202213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0202213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Terbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0202237762PH.txt b/UFZ/MSBNK-UFZ-WANA0202237762PH.txt index f98c6485fbb..ba0822fe62a 100644 --- a/UFZ/MSBNK-UFZ-WANA0202237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0202237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Terbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA020225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA020225AF82PH.txt index 6ed919e2a3d..e7ddb2352e8 100644 --- a/UFZ/MSBNK-UFZ-WANA020225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA020225AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Terbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA020301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA020301AD6CPH.txt index 931bf7375a4..d629e957170 100644 --- a/UFZ/MSBNK-UFZ-WANA020301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA020301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Terbutryn CH$NAME: 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA020303B085PH.txt b/UFZ/MSBNK-UFZ-WANA020303B085PH.txt index d6b6d6e22f7..bf6eca2ef95 100644 --- a/UFZ/MSBNK-UFZ-WANA020303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA020303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Terbutryn CH$NAME: 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA020305070APH.txt b/UFZ/MSBNK-UFZ-WANA020305070APH.txt index f26788876e6..d2593f0658c 100644 --- a/UFZ/MSBNK-UFZ-WANA020305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA020305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Terbutryn CH$NAME: 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA020311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA020311C9CFPH.txt index 0337c104a2c..29d9c7250be 100644 --- a/UFZ/MSBNK-UFZ-WANA020311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA020311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Terbutryn CH$NAME: 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA020313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA020313D9F1PH.txt index 7eae77de735..53dd5ffe7c6 100644 --- a/UFZ/MSBNK-UFZ-WANA020313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA020313D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Terbutryn CH$NAME: 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0203155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0203155BE0PH.txt index b9b096841f1..a27a9c2b981 100644 --- a/UFZ/MSBNK-UFZ-WANA0203155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0203155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Terbutryn CH$NAME: 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA020411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA020411C9CFPH.txt index 7fc6c9febce..64dc623474a 100644 --- a/UFZ/MSBNK-UFZ-WANA020411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA020411C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Carbamazepine CH$NAME: benzo[b][1]benzazepine-11-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA020413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA020413D9F1PH.txt index a4e37046dc2..acfc6ef4521 100644 --- a/UFZ/MSBNK-UFZ-WANA020413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA020413D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Carbamazepine CH$NAME: benzo[b][1]benzazepine-11-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0204155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0204155BE0PH.txt index 940e585d193..fda2b1252f2 100644 --- a/UFZ/MSBNK-UFZ-WANA0204155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0204155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Carbamazepine CH$NAME: benzo[b][1]benzazepine-11-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA021211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA021211C9CFPH.txt index ce6240c6a0e..fa6b2a83c2f 100644 --- a/UFZ/MSBNK-UFZ-WANA021211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA021211C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Triphenylphosphate CH$NAME: triphenyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA021213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA021213D9F1PH.txt index 2d89ebecac2..afbebfeb0f7 100644 --- a/UFZ/MSBNK-UFZ-WANA021213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA021213D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Triphenylphosphate CH$NAME: triphenyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0212155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0212155BE0PH.txt index b7871095e94..0eb4cade4cf 100644 --- a/UFZ/MSBNK-UFZ-WANA0212155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0212155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Triphenylphosphate CH$NAME: triphenyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0212213166PH.txt b/UFZ/MSBNK-UFZ-WANA0212213166PH.txt index 3262952b27c..1d70ea290c2 100644 --- a/UFZ/MSBNK-UFZ-WANA0212213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0212213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Triphenylphosphate CH$NAME: triphenyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0212237762PH.txt b/UFZ/MSBNK-UFZ-WANA0212237762PH.txt index 285852fcf66..0c929fb83c6 100644 --- a/UFZ/MSBNK-UFZ-WANA0212237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0212237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Triphenylphosphate CH$NAME: triphenyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA021225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA021225AF82PH.txt index 2ab4dd27339..6b70b32a955 100644 --- a/UFZ/MSBNK-UFZ-WANA021225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA021225AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Triphenylphosphate CH$NAME: triphenyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA022011C9CFPH.txt index d9405463eb2..a640f4b6ca7 100644 --- a/UFZ/MSBNK-UFZ-WANA022011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA022011C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Norethindrone CH$NAME: (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA022013D9F1PH.txt index 2ea412738c1..28aa68a8239 100644 --- a/UFZ/MSBNK-UFZ-WANA022013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA022013D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Norethindrone CH$NAME: (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0220155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0220155BE0PH.txt index ea0ecf3da02..1793c46b444 100644 --- a/UFZ/MSBNK-UFZ-WANA0220155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0220155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Norethindrone CH$NAME: (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA022101AD6CPH.txt index 463c1f478c9..6401251c3e5 100644 --- a/UFZ/MSBNK-UFZ-WANA022101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA022101AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Progesterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022103B085PH.txt b/UFZ/MSBNK-UFZ-WANA022103B085PH.txt index c4b6d2e40e9..b2d94ddaadf 100644 --- a/UFZ/MSBNK-UFZ-WANA022103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA022103B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Progesterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022105070APH.txt b/UFZ/MSBNK-UFZ-WANA022105070APH.txt index 7a5166325da..e742e02e28b 100644 --- a/UFZ/MSBNK-UFZ-WANA022105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA022105070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Progesterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA022111C9CFPH.txt index c5b295370e0..f72962c45db 100644 --- a/UFZ/MSBNK-UFZ-WANA022111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA022111C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Progesterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA022113D9F1PH.txt index eeb151e3e8d..f3acbdb6f3c 100644 --- a/UFZ/MSBNK-UFZ-WANA022113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA022113D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Progesterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0221155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0221155BE0PH.txt index 4d6d3c9f382..34e7a98ac3c 100644 --- a/UFZ/MSBNK-UFZ-WANA0221155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0221155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Progesterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA022201AD6CPH.txt index 0bd9598116d..65d3bf1b239 100644 --- a/UFZ/MSBNK-UFZ-WANA022201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA022201AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Norgestimate CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022203B085PH.txt b/UFZ/MSBNK-UFZ-WANA022203B085PH.txt index 281d96459dd..749a2bba9a1 100644 --- a/UFZ/MSBNK-UFZ-WANA022203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA022203B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Norgestimate CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022205070APH.txt b/UFZ/MSBNK-UFZ-WANA022205070APH.txt index 2f4ccd32216..eccd483f6b2 100644 --- a/UFZ/MSBNK-UFZ-WANA022205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA022205070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Norgestimate CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA022211C9CFPH.txt index fde321d9bb8..41881548b16 100644 --- a/UFZ/MSBNK-UFZ-WANA022211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA022211C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Norgestimate CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA022213D9F1PH.txt index 0b4d75bc8be..92608c427a1 100644 --- a/UFZ/MSBNK-UFZ-WANA022213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA022213D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Norgestimate CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0222155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0222155BE0PH.txt index 12186033417..ddc8161d50f 100644 --- a/UFZ/MSBNK-UFZ-WANA0222155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0222155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Norgestimate CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0222213166PH.txt b/UFZ/MSBNK-UFZ-WANA0222213166PH.txt index f6134272072..1985a62e5d0 100644 --- a/UFZ/MSBNK-UFZ-WANA0222213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0222213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Norgestimate CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0222237762PH.txt b/UFZ/MSBNK-UFZ-WANA0222237762PH.txt index 00293ee8269..25e4a402f2f 100644 --- a/UFZ/MSBNK-UFZ-WANA0222237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0222237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Norgestimate CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA022225AF82PH.txt index e46d5b1c3a0..19d08ed9886 100644 --- a/UFZ/MSBNK-UFZ-WANA022225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA022225AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Norgestimate CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA022601AD6CPH.txt index 061f7cb61cf..483ba8efab2 100644 --- a/UFZ/MSBNK-UFZ-WANA022601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA022601AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Octyl-4-isothiazolin-3-one CH$NAME: Octhilinone CH$NAME: 2-octyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA022603B085PH.txt b/UFZ/MSBNK-UFZ-WANA022603B085PH.txt index 26e09a2b72f..de0d0ad1799 100644 --- a/UFZ/MSBNK-UFZ-WANA022603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA022603B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Octyl-4-isothiazolin-3-one CH$NAME: Octhilinone CH$NAME: 2-octyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA022605070APH.txt b/UFZ/MSBNK-UFZ-WANA022605070APH.txt index 7b6231126cd..8ac684f858c 100644 --- a/UFZ/MSBNK-UFZ-WANA022605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA022605070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Octyl-4-isothiazolin-3-one CH$NAME: Octhilinone CH$NAME: 2-octyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA022611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA022611C9CFPH.txt index e2cfd13f5dd..4e5c1881a50 100644 --- a/UFZ/MSBNK-UFZ-WANA022611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA022611C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Octyl-4-isothiazolin-3-one CH$NAME: Octhilinone CH$NAME: 2-octyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA022613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA022613D9F1PH.txt index 3719d41eb94..84372e31b7b 100644 --- a/UFZ/MSBNK-UFZ-WANA022613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA022613D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Octyl-4-isothiazolin-3-one CH$NAME: Octhilinone CH$NAME: 2-octyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA0226155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0226155BE0PH.txt index 227cf4369af..5da4f39da3c 100644 --- a/UFZ/MSBNK-UFZ-WANA0226155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0226155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Octyl-4-isothiazolin-3-one CH$NAME: Octhilinone CH$NAME: 2-octyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA022701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA022701AD6CPH.txt index e6f236c8ec4..1a474fcaf38 100644 --- a/UFZ/MSBNK-UFZ-WANA022701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA022701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: DEET CH$NAME: Diethyltoluamide CH$NAME: N,N-diethyl-3-methylbenzamide diff --git a/UFZ/MSBNK-UFZ-WANA022703B085PH.txt b/UFZ/MSBNK-UFZ-WANA022703B085PH.txt index deb1be2af22..42904b32c73 100644 --- a/UFZ/MSBNK-UFZ-WANA022703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA022703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: DEET CH$NAME: Diethyltoluamide CH$NAME: N,N-diethyl-3-methylbenzamide diff --git a/UFZ/MSBNK-UFZ-WANA022705070APH.txt b/UFZ/MSBNK-UFZ-WANA022705070APH.txt index 665a44ad202..3507a03d2d1 100644 --- a/UFZ/MSBNK-UFZ-WANA022705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA022705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: DEET CH$NAME: Diethyltoluamide CH$NAME: N,N-diethyl-3-methylbenzamide diff --git a/UFZ/MSBNK-UFZ-WANA022711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA022711C9CFPH.txt index 26117809505..6202cb9c08b 100644 --- a/UFZ/MSBNK-UFZ-WANA022711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA022711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: DEET CH$NAME: Diethyltoluamide CH$NAME: N,N-diethyl-3-methylbenzamide diff --git a/UFZ/MSBNK-UFZ-WANA022713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA022713D9F1PH.txt index 1168781ab78..f9c46ab3aa3 100644 --- a/UFZ/MSBNK-UFZ-WANA022713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA022713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: DEET CH$NAME: Diethyltoluamide CH$NAME: N,N-diethyl-3-methylbenzamide diff --git a/UFZ/MSBNK-UFZ-WANA0227155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0227155BE0PH.txt index 3506af16f04..4e8b97aafb9 100644 --- a/UFZ/MSBNK-UFZ-WANA0227155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0227155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: DEET CH$NAME: Diethyltoluamide CH$NAME: N,N-diethyl-3-methylbenzamide diff --git a/UFZ/MSBNK-UFZ-WANA0227213166PH.txt b/UFZ/MSBNK-UFZ-WANA0227213166PH.txt index 7725632d2d0..a03579120c9 100644 --- a/UFZ/MSBNK-UFZ-WANA0227213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0227213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: DEET CH$NAME: Diethyltoluamide CH$NAME: N,N-diethyl-3-methylbenzamide diff --git a/UFZ/MSBNK-UFZ-WANA0227237762PH.txt b/UFZ/MSBNK-UFZ-WANA0227237762PH.txt index 6fb5f95d4f4..1a059a6a5d2 100644 --- a/UFZ/MSBNK-UFZ-WANA0227237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0227237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: DEET CH$NAME: Diethyltoluamide CH$NAME: N,N-diethyl-3-methylbenzamide diff --git a/UFZ/MSBNK-UFZ-WANA022725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA022725AF82PH.txt index 89cdb64dbc6..7fa735253ec 100644 --- a/UFZ/MSBNK-UFZ-WANA022725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA022725AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: DEET CH$NAME: Diethyltoluamide CH$NAME: N,N-diethyl-3-methylbenzamide diff --git a/UFZ/MSBNK-UFZ-WANA0229213166PH.txt b/UFZ/MSBNK-UFZ-WANA0229213166PH.txt index dbcde507c1e..c382c99460e 100644 --- a/UFZ/MSBNK-UFZ-WANA0229213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0229213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Atrazine CH$NAME: 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0229237762PH.txt b/UFZ/MSBNK-UFZ-WANA0229237762PH.txt index 44d6da312be..cedd8eb513d 100644 --- a/UFZ/MSBNK-UFZ-WANA0229237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0229237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Atrazine CH$NAME: 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA022925AF82PH.txt index a431cddb308..a234f77f94e 100644 --- a/UFZ/MSBNK-UFZ-WANA022925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA022925AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Atrazine CH$NAME: 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA023011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA023011C9CFPH.txt index 9de22f62a90..93d628851f9 100644 --- a/UFZ/MSBNK-UFZ-WANA023011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA023011C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Irgarol CH$NAME: Cybutryne CH$NAME: 2-N-tert-butyl-4-N-cyclopropyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA023013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA023013D9F1PH.txt index 976344d1f40..1ec1cae522e 100644 --- a/UFZ/MSBNK-UFZ-WANA023013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA023013D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Irgarol CH$NAME: Cybutryne CH$NAME: 2-N-tert-butyl-4-N-cyclopropyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA0230155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0230155BE0PH.txt index 7a285f22525..3449aaafbad 100644 --- a/UFZ/MSBNK-UFZ-WANA0230155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0230155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Irgarol CH$NAME: Cybutryne CH$NAME: 2-N-tert-butyl-4-N-cyclopropyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA023201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA023201AD6CPH.txt index cda5ef310c4..d1b9664042c 100644 --- a/UFZ/MSBNK-UFZ-WANA023201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA023201AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propiconazole CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA023203B085PH.txt b/UFZ/MSBNK-UFZ-WANA023203B085PH.txt index 41cbdc509f7..8c1c5c76e09 100644 --- a/UFZ/MSBNK-UFZ-WANA023203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA023203B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propiconazole CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA023205070APH.txt b/UFZ/MSBNK-UFZ-WANA023205070APH.txt index 624a0fdd5e3..80a75ed397f 100644 --- a/UFZ/MSBNK-UFZ-WANA023205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA023205070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propiconazole CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0232213166PH.txt b/UFZ/MSBNK-UFZ-WANA0232213166PH.txt index f013413889b..9aaca2e0d50 100644 --- a/UFZ/MSBNK-UFZ-WANA0232213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0232213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propiconazole CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0232237762PH.txt b/UFZ/MSBNK-UFZ-WANA0232237762PH.txt index abd825f5878..ed2f9998341 100644 --- a/UFZ/MSBNK-UFZ-WANA0232237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0232237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propiconazole CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA023225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA023225AF82PH.txt index 50e61c6651f..e08a826c215 100644 --- a/UFZ/MSBNK-UFZ-WANA023225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA023225AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propiconazole CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA023401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA023401AD6CPH.txt index 8d2e520c926..0629c3969cc 100644 --- a/UFZ/MSBNK-UFZ-WANA023401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA023401AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Phantolide CH$NAME: 1-(1,1,2,3,3,6-hexamethyl-2H-inden-5-yl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA023403B085PH.txt b/UFZ/MSBNK-UFZ-WANA023403B085PH.txt index 40a9815570d..8ee3fd74cda 100644 --- a/UFZ/MSBNK-UFZ-WANA023403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA023403B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Phantolide CH$NAME: 1-(1,1,2,3,3,6-hexamethyl-2H-inden-5-yl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA023405070APH.txt b/UFZ/MSBNK-UFZ-WANA023405070APH.txt index 33cb276f5cd..e68689f019e 100644 --- a/UFZ/MSBNK-UFZ-WANA023405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA023405070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Phantolide CH$NAME: 1-(1,1,2,3,3,6-hexamethyl-2H-inden-5-yl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0234213166PH.txt b/UFZ/MSBNK-UFZ-WANA0234213166PH.txt index c1cb7cdeca7..7c8f6a1edd7 100644 --- a/UFZ/MSBNK-UFZ-WANA0234213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0234213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Phantolide CH$NAME: 1-(1,1,2,3,3,6-hexamethyl-2H-inden-5-yl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0234237762PH.txt b/UFZ/MSBNK-UFZ-WANA0234237762PH.txt index d28b21fbc8b..d95749aa8a0 100644 --- a/UFZ/MSBNK-UFZ-WANA0234237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0234237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Phantolide CH$NAME: 1-(1,1,2,3,3,6-hexamethyl-2H-inden-5-yl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA023425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA023425AF82PH.txt index 1b55a6d9774..6fdf5e9b10c 100644 --- a/UFZ/MSBNK-UFZ-WANA023425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA023425AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Phantolide CH$NAME: 1-(1,1,2,3,3,6-hexamethyl-2H-inden-5-yl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA023511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA023511C9CFPH.txt index 5d068f5c8a4..46dfc813484 100644 --- a/UFZ/MSBNK-UFZ-WANA023511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA023511C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diclofenac CH$NAME: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA023513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA023513D9F1PH.txt index 3986e541ddb..ac186e52637 100644 --- a/UFZ/MSBNK-UFZ-WANA023513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA023513D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diclofenac CH$NAME: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0235155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0235155BE0PH.txt index e2f7286753a..3dc6c8f916d 100644 --- a/UFZ/MSBNK-UFZ-WANA0235155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0235155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diclofenac CH$NAME: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0235213166PH.txt b/UFZ/MSBNK-UFZ-WANA0235213166PH.txt index 62d87b87c12..a8b27318080 100644 --- a/UFZ/MSBNK-UFZ-WANA0235213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0235213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diclofenac CH$NAME: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0235237762PH.txt b/UFZ/MSBNK-UFZ-WANA0235237762PH.txt index 54fd611c402..b35095efa70 100644 --- a/UFZ/MSBNK-UFZ-WANA0235237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0235237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diclofenac CH$NAME: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA023525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA023525AF82PH.txt index c538f49ca29..b40dd23b99c 100644 --- a/UFZ/MSBNK-UFZ-WANA023525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA023525AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diclofenac CH$NAME: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA025501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA025501AD6CPH.txt index bb34195625f..ace4b370d37 100644 --- a/UFZ/MSBNK-UFZ-WANA025501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA025501AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metazachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA025503B085PH.txt b/UFZ/MSBNK-UFZ-WANA025503B085PH.txt index 2fb072a70be..58c3440bd7d 100644 --- a/UFZ/MSBNK-UFZ-WANA025503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA025503B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metazachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA025505070APH.txt b/UFZ/MSBNK-UFZ-WANA025505070APH.txt index 77e35f3d2a7..5e4dc72697d 100644 --- a/UFZ/MSBNK-UFZ-WANA025505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA025505070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metazachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA025511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA025511C9CFPH.txt index 3ffa5f61658..57ce210029c 100644 --- a/UFZ/MSBNK-UFZ-WANA025511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA025511C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metazachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA025513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA025513D9F1PH.txt index 2eab4acb43a..7eca3f967dd 100644 --- a/UFZ/MSBNK-UFZ-WANA025513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA025513D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metazachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0255155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0255155BE0PH.txt index 35985798f0d..72e8fec4d0d 100644 --- a/UFZ/MSBNK-UFZ-WANA0255155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0255155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metazachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0255213166PH.txt b/UFZ/MSBNK-UFZ-WANA0255213166PH.txt index c256e0e6f1e..a459822997e 100644 --- a/UFZ/MSBNK-UFZ-WANA0255213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0255213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metazachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0255237762PH.txt b/UFZ/MSBNK-UFZ-WANA0255237762PH.txt index bf5e34809dd..0e70262da1e 100644 --- a/UFZ/MSBNK-UFZ-WANA0255237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0255237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metazachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA025525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA025525AF82PH.txt index 31107220984..b8aca55f4d2 100644 --- a/UFZ/MSBNK-UFZ-WANA025525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA025525AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metazachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA026701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA026701AD6CPH.txt index c4269ad6ee3..e10599b91db 100644 --- a/UFZ/MSBNK-UFZ-WANA026701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA026701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Phenyl-1-naphthylamine CH$NAME: N-phenylnaphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA026703B085PH.txt b/UFZ/MSBNK-UFZ-WANA026703B085PH.txt index 0b8c79fa645..d866fd69c55 100644 --- a/UFZ/MSBNK-UFZ-WANA026703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA026703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Phenyl-1-naphthylamine CH$NAME: N-phenylnaphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA026705070APH.txt b/UFZ/MSBNK-UFZ-WANA026705070APH.txt index 43378a8db36..944ceebea4a 100644 --- a/UFZ/MSBNK-UFZ-WANA026705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA026705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Phenyl-1-naphthylamine CH$NAME: N-phenylnaphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA026711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA026711C9CFPH.txt index 67d32b5f68c..968b0225b72 100644 --- a/UFZ/MSBNK-UFZ-WANA026711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA026711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Phenyl-1-naphthylamine CH$NAME: N-phenylnaphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA026713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA026713D9F1PH.txt index daf4f180761..3c6977699fd 100644 --- a/UFZ/MSBNK-UFZ-WANA026713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA026713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Phenyl-1-naphthylamine CH$NAME: N-phenylnaphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0267155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0267155BE0PH.txt index 77b2e5c2699..b0795d93fd3 100644 --- a/UFZ/MSBNK-UFZ-WANA0267155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0267155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Phenyl-1-naphthylamine CH$NAME: N-phenylnaphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0267213166PH.txt b/UFZ/MSBNK-UFZ-WANA0267213166PH.txt index f6b79c4a21f..a76d3cd00a8 100644 --- a/UFZ/MSBNK-UFZ-WANA0267213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0267213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Phenyl-1-naphthylamine CH$NAME: N-phenylnaphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0267237762PH.txt b/UFZ/MSBNK-UFZ-WANA0267237762PH.txt index a1c70665bed..e1c76df17ba 100644 --- a/UFZ/MSBNK-UFZ-WANA0267237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0267237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Phenyl-1-naphthylamine CH$NAME: N-phenylnaphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA026725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA026725AF82PH.txt index b8d891e6ea1..ab74f3a06a2 100644 --- a/UFZ/MSBNK-UFZ-WANA026725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA026725AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Phenyl-1-naphthylamine CH$NAME: N-phenylnaphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA027001AD6CPH.txt index 1c9c5268e75..ab11da12159 100644 --- a/UFZ/MSBNK-UFZ-WANA027001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA027001AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Chlorfenvinphos CH$NAME: Clofenvinfos CH$NAME: [2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate diff --git a/UFZ/MSBNK-UFZ-WANA027003B085PH.txt b/UFZ/MSBNK-UFZ-WANA027003B085PH.txt index 263680e91c4..18317aef403 100644 --- a/UFZ/MSBNK-UFZ-WANA027003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA027003B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Chlorfenvinphos CH$NAME: Clofenvinfos CH$NAME: [2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate diff --git a/UFZ/MSBNK-UFZ-WANA027005070APH.txt b/UFZ/MSBNK-UFZ-WANA027005070APH.txt index 244834e9336..1dc497b54f2 100644 --- a/UFZ/MSBNK-UFZ-WANA027005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA027005070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Chlorfenvinphos CH$NAME: Clofenvinfos CH$NAME: [2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0270213166PH.txt b/UFZ/MSBNK-UFZ-WANA0270213166PH.txt index 4e5cbcfdae1..5c7ac9afcae 100644 --- a/UFZ/MSBNK-UFZ-WANA0270213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0270213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Chlorfenvinphos CH$NAME: Clofenvinfos CH$NAME: [2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0270237762PH.txt b/UFZ/MSBNK-UFZ-WANA0270237762PH.txt index 2eda00f77c5..a15d56a9d91 100644 --- a/UFZ/MSBNK-UFZ-WANA0270237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0270237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Chlorfenvinphos CH$NAME: Clofenvinfos CH$NAME: [2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate diff --git a/UFZ/MSBNK-UFZ-WANA027025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA027025AF82PH.txt index 5337795fddf..b27e9ccea6b 100644 --- a/UFZ/MSBNK-UFZ-WANA027025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA027025AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Chlorfenvinphos CH$NAME: Clofenvinfos CH$NAME: [2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate diff --git a/UFZ/MSBNK-UFZ-WANA027101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA027101AD6CPH.txt index f75dcd0e653..504554ba703 100644 --- a/UFZ/MSBNK-UFZ-WANA027101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA027101AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pirimicarb CH$NAME: [2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027103B085PH.txt b/UFZ/MSBNK-UFZ-WANA027103B085PH.txt index 09d03c4f6f4..827514c76d9 100644 --- a/UFZ/MSBNK-UFZ-WANA027103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA027103B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pirimicarb CH$NAME: [2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027105070APH.txt b/UFZ/MSBNK-UFZ-WANA027105070APH.txt index 43947418131..7d2fd5771ee 100644 --- a/UFZ/MSBNK-UFZ-WANA027105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA027105070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pirimicarb CH$NAME: [2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA027111C9CFPH.txt index f80b4d916b1..fe87d6d39d0 100644 --- a/UFZ/MSBNK-UFZ-WANA027111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA027111C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pirimicarb CH$NAME: [2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA027113D9F1PH.txt index 9046e2d65b5..1e0399f31b8 100644 --- a/UFZ/MSBNK-UFZ-WANA027113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA027113D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pirimicarb CH$NAME: [2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0271155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0271155BE0PH.txt index 69d88b3737e..1981c16519a 100644 --- a/UFZ/MSBNK-UFZ-WANA0271155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0271155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pirimicarb CH$NAME: [2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA027411C9CFPH.txt index aea6685f1a3..79d58388f26 100644 --- a/UFZ/MSBNK-UFZ-WANA027411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA027411C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metolachlor CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA027413D9F1PH.txt index 9ee67b0e735..f5be29361df 100644 --- a/UFZ/MSBNK-UFZ-WANA027413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA027413D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metolachlor CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0274155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0274155BE0PH.txt index e3456933945..9d441c47994 100644 --- a/UFZ/MSBNK-UFZ-WANA0274155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0274155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metolachlor CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0274213166PH.txt b/UFZ/MSBNK-UFZ-WANA0274213166PH.txt index a24d2d6d93e..c6bc3242600 100644 --- a/UFZ/MSBNK-UFZ-WANA0274213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0274213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metolachlor CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0274237762PH.txt b/UFZ/MSBNK-UFZ-WANA0274237762PH.txt index 33f6ed6fd6e..795d982b711 100644 --- a/UFZ/MSBNK-UFZ-WANA0274237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0274237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metolachlor CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA027425AF82PH.txt index 67302ee854b..9452cf8df02 100644 --- a/UFZ/MSBNK-UFZ-WANA027425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA027425AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metolachlor CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA027501AD6CPH.txt index 8b973d0ef2b..b197df1edf8 100644 --- a/UFZ/MSBNK-UFZ-WANA027501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA027501AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Simazine CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027503B085PH.txt b/UFZ/MSBNK-UFZ-WANA027503B085PH.txt index 9d90d05076e..b3fb5a4fce6 100644 --- a/UFZ/MSBNK-UFZ-WANA027503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA027503B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Simazine CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027505070APH.txt b/UFZ/MSBNK-UFZ-WANA027505070APH.txt index 20e6c58640a..cca1401164d 100644 --- a/UFZ/MSBNK-UFZ-WANA027505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA027505070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Simazine CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA027511C9CFPH.txt index 9ad9ebcf6b8..de59d44bcbb 100644 --- a/UFZ/MSBNK-UFZ-WANA027511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA027511C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Simazine CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA027513D9F1PH.txt index dd29ac14686..a4b89864269 100644 --- a/UFZ/MSBNK-UFZ-WANA027513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA027513D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Simazine CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0275155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0275155BE0PH.txt index 2754bddcf55..cf340ee29c4 100644 --- a/UFZ/MSBNK-UFZ-WANA0275155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0275155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Simazine CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0275213166PH.txt b/UFZ/MSBNK-UFZ-WANA0275213166PH.txt index bd85cc39821..06edfcd93a3 100644 --- a/UFZ/MSBNK-UFZ-WANA0275213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0275213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Simazine CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0275237762PH.txt b/UFZ/MSBNK-UFZ-WANA0275237762PH.txt index b8131d40676..1ccb4fe7c7a 100644 --- a/UFZ/MSBNK-UFZ-WANA0275237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0275237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Simazine CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA027525AF82PH.txt index ae99507fe24..ea51c9ab21c 100644 --- a/UFZ/MSBNK-UFZ-WANA027525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA027525AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Simazine CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA027611C9CFPH.txt index 24d422e0fed..d5c8bac1144 100644 --- a/UFZ/MSBNK-UFZ-WANA027611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA027611C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Primidone CH$NAME: 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA027613D9F1PH.txt index 00a6f88c3cd..d4b9b7d3962 100644 --- a/UFZ/MSBNK-UFZ-WANA027613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA027613D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Primidone CH$NAME: 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0276155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0276155BE0PH.txt index de98f3264e8..18f338f1dea 100644 --- a/UFZ/MSBNK-UFZ-WANA0276155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0276155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Primidone CH$NAME: 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0276213166PH.txt b/UFZ/MSBNK-UFZ-WANA0276213166PH.txt index 1ac4058d957..f2fccafef8f 100644 --- a/UFZ/MSBNK-UFZ-WANA0276213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0276213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Primidone CH$NAME: 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0276237762PH.txt b/UFZ/MSBNK-UFZ-WANA0276237762PH.txt index 4c060206149..e3df6691d13 100644 --- a/UFZ/MSBNK-UFZ-WANA0276237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0276237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Primidone CH$NAME: 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA027625AF82PH.txt index b2dacdf6d2c..a97afa923d7 100644 --- a/UFZ/MSBNK-UFZ-WANA027625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA027625AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Primidone CH$NAME: 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA027801AD6CPH.txt index 20e7dfac0ee..96b8e2891aa 100644 --- a/UFZ/MSBNK-UFZ-WANA027801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA027801AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Enrofloxacin CH$NAME: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027803B085PH.txt b/UFZ/MSBNK-UFZ-WANA027803B085PH.txt index ddc3ccc9b59..b608ff4e779 100644 --- a/UFZ/MSBNK-UFZ-WANA027803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA027803B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Enrofloxacin CH$NAME: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027805070APH.txt b/UFZ/MSBNK-UFZ-WANA027805070APH.txt index 23578282520..66fe0ed54a2 100644 --- a/UFZ/MSBNK-UFZ-WANA027805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA027805070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Enrofloxacin CH$NAME: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA027811C9CFPH.txt index c7e1d943969..561de26f955 100644 --- a/UFZ/MSBNK-UFZ-WANA027811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA027811C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Enrofloxacin CH$NAME: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA027813D9F1PH.txt index f723a2f732d..1b125fe28e3 100644 --- a/UFZ/MSBNK-UFZ-WANA027813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA027813D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Enrofloxacin CH$NAME: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0278155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0278155BE0PH.txt index e84c8fb6f46..3ea09d9bdb3 100644 --- a/UFZ/MSBNK-UFZ-WANA0278155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0278155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Enrofloxacin CH$NAME: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA028201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA028201AD6CPH.txt index 97e33a0cd25..7e84a9c5e7e 100644 --- a/UFZ/MSBNK-UFZ-WANA028201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA028201AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Warfarin CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA028203B085PH.txt b/UFZ/MSBNK-UFZ-WANA028203B085PH.txt index 949e875d0b4..272936606ea 100644 --- a/UFZ/MSBNK-UFZ-WANA028203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA028203B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Warfarin CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA028205070APH.txt b/UFZ/MSBNK-UFZ-WANA028205070APH.txt index 6244118516c..a251141108c 100644 --- a/UFZ/MSBNK-UFZ-WANA028205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA028205070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Warfarin CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA028211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA028211C9CFPH.txt index 95c3dcbc167..d6602c1bb65 100644 --- a/UFZ/MSBNK-UFZ-WANA028211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA028211C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Warfarin CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA028213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA028213D9F1PH.txt index 64005f15e9c..278b2c9b018 100644 --- a/UFZ/MSBNK-UFZ-WANA028213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA028213D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Warfarin CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0282155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0282155BE0PH.txt index d90a22de58f..b548efacdad 100644 --- a/UFZ/MSBNK-UFZ-WANA0282155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0282155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Warfarin CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0282213166PH.txt b/UFZ/MSBNK-UFZ-WANA0282213166PH.txt index c6580ae1ef2..91c84374999 100644 --- a/UFZ/MSBNK-UFZ-WANA0282213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0282213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Warfarin CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0282237762PH.txt b/UFZ/MSBNK-UFZ-WANA0282237762PH.txt index c3efe5f7a2d..8d1e325c9af 100644 --- a/UFZ/MSBNK-UFZ-WANA0282237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0282237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Warfarin CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA028225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA028225AF82PH.txt index 80e82e67496..d830068a872 100644 --- a/UFZ/MSBNK-UFZ-WANA028225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA028225AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Warfarin CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA028801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA028801AD6CPH.txt index ca90a28a473..56b0dbd7f97 100644 --- a/UFZ/MSBNK-UFZ-WANA028801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA028801AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Isopropylthioxanthone CH$NAME: 2-propan-2-ylthioxanthen-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA028803B085PH.txt b/UFZ/MSBNK-UFZ-WANA028803B085PH.txt index 9cd5e03de56..8c8cdd176a7 100644 --- a/UFZ/MSBNK-UFZ-WANA028803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA028803B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Isopropylthioxanthone CH$NAME: 2-propan-2-ylthioxanthen-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA028805070APH.txt b/UFZ/MSBNK-UFZ-WANA028805070APH.txt index 21fb413c9d9..a64bf68be5f 100644 --- a/UFZ/MSBNK-UFZ-WANA028805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA028805070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Isopropylthioxanthone CH$NAME: 2-propan-2-ylthioxanthen-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0288213166PH.txt b/UFZ/MSBNK-UFZ-WANA0288213166PH.txt index b7df2e87d11..ff78329d356 100644 --- a/UFZ/MSBNK-UFZ-WANA0288213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0288213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Isopropylthioxanthone CH$NAME: 2-propan-2-ylthioxanthen-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0288237762PH.txt b/UFZ/MSBNK-UFZ-WANA0288237762PH.txt index de0de4abc58..f0a58096f7c 100644 --- a/UFZ/MSBNK-UFZ-WANA0288237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0288237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Isopropylthioxanthone CH$NAME: 2-propan-2-ylthioxanthen-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA028825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA028825AF82PH.txt index 43877741c62..cb57dc4c0c8 100644 --- a/UFZ/MSBNK-UFZ-WANA028825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA028825AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Isopropylthioxanthone CH$NAME: 2-propan-2-ylthioxanthen-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA029001AD6CPH.txt index dd637121799..62babb997f1 100644 --- a/UFZ/MSBNK-UFZ-WANA029001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA029001AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Methylbenzylidene camphor CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029003B085PH.txt b/UFZ/MSBNK-UFZ-WANA029003B085PH.txt index 02217dd4ded..1a2139ecb1d 100644 --- a/UFZ/MSBNK-UFZ-WANA029003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA029003B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Methylbenzylidene camphor CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029005070APH.txt b/UFZ/MSBNK-UFZ-WANA029005070APH.txt index dbce54a2e56..bd061cd2078 100644 --- a/UFZ/MSBNK-UFZ-WANA029005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA029005070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Methylbenzylidene camphor CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA029011C9CFPH.txt index 3d0c8c294db..b297f2c2406 100644 --- a/UFZ/MSBNK-UFZ-WANA029011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA029011C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Methylbenzylidene camphor CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA029013D9F1PH.txt index e2bf7d2244a..327d931396f 100644 --- a/UFZ/MSBNK-UFZ-WANA029013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA029013D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Methylbenzylidene camphor CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0290155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0290155BE0PH.txt index 062fd798ad7..a7bd2d31064 100644 --- a/UFZ/MSBNK-UFZ-WANA0290155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0290155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Methylbenzylidene camphor CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0290213166PH.txt b/UFZ/MSBNK-UFZ-WANA0290213166PH.txt index f454f6e20ff..1033a4e1a08 100644 --- a/UFZ/MSBNK-UFZ-WANA0290213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0290213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Methylbenzylidene camphor CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0290237762PH.txt b/UFZ/MSBNK-UFZ-WANA0290237762PH.txt index 2ca9325341d..2c8365822eb 100644 --- a/UFZ/MSBNK-UFZ-WANA0290237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0290237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Methylbenzylidene camphor CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA029025AF82PH.txt index e30bf155cbe..6cbfea20940 100644 --- a/UFZ/MSBNK-UFZ-WANA029025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA029025AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Methylbenzylidene camphor CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA029101AD6CPH.txt index 364e178d9d2..296c5041593 100644 --- a/UFZ/MSBNK-UFZ-WANA029101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA029101AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 5-Methyl-1H-benzotriazole CH$NAME: 5-methyl-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029103B085PH.txt b/UFZ/MSBNK-UFZ-WANA029103B085PH.txt index 47edd5e0a81..18e94d1d0ab 100644 --- a/UFZ/MSBNK-UFZ-WANA029103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA029103B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 5-Methyl-1H-benzotriazole CH$NAME: 5-methyl-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029105070APH.txt b/UFZ/MSBNK-UFZ-WANA029105070APH.txt index 5a2d794be98..7f42bb00654 100644 --- a/UFZ/MSBNK-UFZ-WANA029105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA029105070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 5-Methyl-1H-benzotriazole CH$NAME: 5-methyl-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA029111C9CFPH.txt index ffd25f92baf..1db550dc476 100644 --- a/UFZ/MSBNK-UFZ-WANA029111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA029111C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 5-Methyl-1H-benzotriazole CH$NAME: 5-methyl-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA029113D9F1PH.txt index 53b9a207198..7146b254f20 100644 --- a/UFZ/MSBNK-UFZ-WANA029113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA029113D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 5-Methyl-1H-benzotriazole CH$NAME: 5-methyl-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0291155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0291155BE0PH.txt index 4a21ad927ec..7815264164e 100644 --- a/UFZ/MSBNK-UFZ-WANA0291155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0291155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 5-Methyl-1H-benzotriazole CH$NAME: 5-methyl-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0291213166PH.txt b/UFZ/MSBNK-UFZ-WANA0291213166PH.txt index 260a65d630e..55876dff057 100644 --- a/UFZ/MSBNK-UFZ-WANA0291213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0291213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 5-Methyl-1H-benzotriazole CH$NAME: 5-methyl-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0291237762PH.txt b/UFZ/MSBNK-UFZ-WANA0291237762PH.txt index 4f2573d2336..0415e2d4fad 100644 --- a/UFZ/MSBNK-UFZ-WANA0291237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0291237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 5-Methyl-1H-benzotriazole CH$NAME: 5-methyl-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA029125AF82PH.txt index 62a7f6a3750..49fa0a413c2 100644 --- a/UFZ/MSBNK-UFZ-WANA029125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA029125AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 5-Methyl-1H-benzotriazole CH$NAME: 5-methyl-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029201AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA029201AD6CPM.txt index 78218c1ba92..ee64717acc4 100644 --- a/UFZ/MSBNK-UFZ-WANA029201AD6CPM.txt +++ b/UFZ/MSBNK-UFZ-WANA029201AD6CPM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzethonium CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029203B085PM.txt b/UFZ/MSBNK-UFZ-WANA029203B085PM.txt index 3407c220e93..8cf440c706e 100644 --- a/UFZ/MSBNK-UFZ-WANA029203B085PM.txt +++ b/UFZ/MSBNK-UFZ-WANA029203B085PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzethonium CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029205070APM.txt b/UFZ/MSBNK-UFZ-WANA029205070APM.txt index 79dc714e510..926115c9eee 100644 --- a/UFZ/MSBNK-UFZ-WANA029205070APM.txt +++ b/UFZ/MSBNK-UFZ-WANA029205070APM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzethonium CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029211C9CFPM.txt b/UFZ/MSBNK-UFZ-WANA029211C9CFPM.txt index d53bcf6ec51..af283024468 100644 --- a/UFZ/MSBNK-UFZ-WANA029211C9CFPM.txt +++ b/UFZ/MSBNK-UFZ-WANA029211C9CFPM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzethonium CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029213D9F1PM.txt b/UFZ/MSBNK-UFZ-WANA029213D9F1PM.txt index 65e3cab723a..c5cbfbf0cc1 100644 --- a/UFZ/MSBNK-UFZ-WANA029213D9F1PM.txt +++ b/UFZ/MSBNK-UFZ-WANA029213D9F1PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzethonium CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0292155BE0PM.txt b/UFZ/MSBNK-UFZ-WANA0292155BE0PM.txt index fb98a275aef..c565078b081 100644 --- a/UFZ/MSBNK-UFZ-WANA0292155BE0PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0292155BE0PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzethonium CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0292213166PM.txt b/UFZ/MSBNK-UFZ-WANA0292213166PM.txt index cce64db4a31..c4cb884b91b 100644 --- a/UFZ/MSBNK-UFZ-WANA0292213166PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0292213166PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzethonium CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0292237762PM.txt b/UFZ/MSBNK-UFZ-WANA0292237762PM.txt index 376640cc469..31057d10f3e 100644 --- a/UFZ/MSBNK-UFZ-WANA0292237762PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0292237762PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzethonium CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029225AF82PM.txt b/UFZ/MSBNK-UFZ-WANA029225AF82PM.txt index abaaa91287d..5f733cac2f8 100644 --- a/UFZ/MSBNK-UFZ-WANA029225AF82PM.txt +++ b/UFZ/MSBNK-UFZ-WANA029225AF82PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzethonium CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029401AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA029401AD6CPM.txt index 08dfd7a29b4..4e93fef6fc7 100644 --- a/UFZ/MSBNK-UFZ-WANA029401AD6CPM.txt +++ b/UFZ/MSBNK-UFZ-WANA029401AD6CPM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzyldimethyldodecylammonium CH$NAME: Benzododecinium CH$NAME: benzyl-dodecyl-dimethylazanium diff --git a/UFZ/MSBNK-UFZ-WANA029403B085PM.txt b/UFZ/MSBNK-UFZ-WANA029403B085PM.txt index bff591468b3..dede103169b 100644 --- a/UFZ/MSBNK-UFZ-WANA029403B085PM.txt +++ b/UFZ/MSBNK-UFZ-WANA029403B085PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzyldimethyldodecylammonium CH$NAME: Benzododecinium CH$NAME: benzyl-dodecyl-dimethylazanium diff --git a/UFZ/MSBNK-UFZ-WANA029405070APM.txt b/UFZ/MSBNK-UFZ-WANA029405070APM.txt index 6a2e9974d13..417b4f279a3 100644 --- a/UFZ/MSBNK-UFZ-WANA029405070APM.txt +++ b/UFZ/MSBNK-UFZ-WANA029405070APM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzyldimethyldodecylammonium CH$NAME: Benzododecinium CH$NAME: benzyl-dodecyl-dimethylazanium diff --git a/UFZ/MSBNK-UFZ-WANA0294213166PM.txt b/UFZ/MSBNK-UFZ-WANA0294213166PM.txt index 1687406b504..bb4b1ca0778 100644 --- a/UFZ/MSBNK-UFZ-WANA0294213166PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0294213166PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzyldimethyldodecylammonium CH$NAME: Benzododecinium CH$NAME: benzyl-dodecyl-dimethylazanium diff --git a/UFZ/MSBNK-UFZ-WANA0294237762PM.txt b/UFZ/MSBNK-UFZ-WANA0294237762PM.txt index ba35d0fe77a..bc03f775ca6 100644 --- a/UFZ/MSBNK-UFZ-WANA0294237762PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0294237762PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzyldimethyldodecylammonium CH$NAME: Benzododecinium CH$NAME: benzyl-dodecyl-dimethylazanium diff --git a/UFZ/MSBNK-UFZ-WANA029425AF82PM.txt b/UFZ/MSBNK-UFZ-WANA029425AF82PM.txt index cba5a586887..7714a88b7a4 100644 --- a/UFZ/MSBNK-UFZ-WANA029425AF82PM.txt +++ b/UFZ/MSBNK-UFZ-WANA029425AF82PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzyldimethyldodecylammonium CH$NAME: Benzododecinium CH$NAME: benzyl-dodecyl-dimethylazanium diff --git a/UFZ/MSBNK-UFZ-WANA029501AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA029501AD6CPM.txt index 0dfa9e600f9..0f9bfb7b777 100644 --- a/UFZ/MSBNK-UFZ-WANA029501AD6CPM.txt +++ b/UFZ/MSBNK-UFZ-WANA029501AD6CPM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzyldimethylhexadecylammonium CH$NAME: Cetalkonium CH$NAME: benzyl-hexadecyl-dimethylazanium diff --git a/UFZ/MSBNK-UFZ-WANA029503B085PM.txt b/UFZ/MSBNK-UFZ-WANA029503B085PM.txt index 8d8ee956ad4..e7d54520ef3 100644 --- a/UFZ/MSBNK-UFZ-WANA029503B085PM.txt +++ b/UFZ/MSBNK-UFZ-WANA029503B085PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzyldimethylhexadecylammonium CH$NAME: Cetalkonium CH$NAME: benzyl-hexadecyl-dimethylazanium diff --git a/UFZ/MSBNK-UFZ-WANA029505070APM.txt b/UFZ/MSBNK-UFZ-WANA029505070APM.txt index aa753da7a26..2a9ed2ea4b0 100644 --- a/UFZ/MSBNK-UFZ-WANA029505070APM.txt +++ b/UFZ/MSBNK-UFZ-WANA029505070APM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzyldimethylhexadecylammonium CH$NAME: Cetalkonium CH$NAME: benzyl-hexadecyl-dimethylazanium diff --git a/UFZ/MSBNK-UFZ-WANA0295213166PM.txt b/UFZ/MSBNK-UFZ-WANA0295213166PM.txt index 76d12f9f3a1..1bddc8a0cd6 100644 --- a/UFZ/MSBNK-UFZ-WANA0295213166PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0295213166PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzyldimethylhexadecylammonium CH$NAME: Cetalkonium CH$NAME: benzyl-hexadecyl-dimethylazanium diff --git a/UFZ/MSBNK-UFZ-WANA0295237762PM.txt b/UFZ/MSBNK-UFZ-WANA0295237762PM.txt index 4008aa28528..044977a4f94 100644 --- a/UFZ/MSBNK-UFZ-WANA0295237762PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0295237762PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzyldimethylhexadecylammonium CH$NAME: Cetalkonium CH$NAME: benzyl-hexadecyl-dimethylazanium diff --git a/UFZ/MSBNK-UFZ-WANA029525AF82PM.txt b/UFZ/MSBNK-UFZ-WANA029525AF82PM.txt index 4c26d45dc38..23481af4107 100644 --- a/UFZ/MSBNK-UFZ-WANA029525AF82PM.txt +++ b/UFZ/MSBNK-UFZ-WANA029525AF82PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzyldimethylhexadecylammonium CH$NAME: Cetalkonium CH$NAME: benzyl-hexadecyl-dimethylazanium diff --git a/UFZ/MSBNK-UFZ-WANA030201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA030201AD6CPH.txt index cf6e6861704..782b30054cf 100644 --- a/UFZ/MSBNK-UFZ-WANA030201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA030201AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cortisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030203B085PH.txt b/UFZ/MSBNK-UFZ-WANA030203B085PH.txt index 98d0aa6c972..f342fb547df 100644 --- a/UFZ/MSBNK-UFZ-WANA030203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA030203B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cortisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030205070APH.txt b/UFZ/MSBNK-UFZ-WANA030205070APH.txt index fb65bc4eae1..2d4e998669a 100644 --- a/UFZ/MSBNK-UFZ-WANA030205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA030205070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cortisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA030211C9CFPH.txt index cd00f9ade4c..dcd4b8b8f6a 100644 --- a/UFZ/MSBNK-UFZ-WANA030211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA030211C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cortisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA030213D9F1PH.txt index d6a6dcc4836..79c74562d9c 100644 --- a/UFZ/MSBNK-UFZ-WANA030213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA030213D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cortisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0302155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0302155BE0PH.txt index 315c83e037c..667648e9ee2 100644 --- a/UFZ/MSBNK-UFZ-WANA0302155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0302155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cortisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0302213166PH.txt b/UFZ/MSBNK-UFZ-WANA0302213166PH.txt index 08b726365f0..11ff8746f7e 100644 --- a/UFZ/MSBNK-UFZ-WANA0302213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0302213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cortisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0302237762PH.txt b/UFZ/MSBNK-UFZ-WANA0302237762PH.txt index 7bc672c4f8a..10f995e9d86 100644 --- a/UFZ/MSBNK-UFZ-WANA0302237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0302237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cortisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA030225AF82PH.txt index edda3661124..f806c1fa8ec 100644 --- a/UFZ/MSBNK-UFZ-WANA030225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA030225AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cortisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030501AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA030501AD6CPM.txt index 16db5ed5a50..da672023f71 100644 --- a/UFZ/MSBNK-UFZ-WANA030501AD6CPM.txt +++ b/UFZ/MSBNK-UFZ-WANA030501AD6CPM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Didecyldimethylammonium CH$NAME: didecyl(dimethyl)azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030503B085PM.txt b/UFZ/MSBNK-UFZ-WANA030503B085PM.txt index e99d68448b2..42a9f3020ea 100644 --- a/UFZ/MSBNK-UFZ-WANA030503B085PM.txt +++ b/UFZ/MSBNK-UFZ-WANA030503B085PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Didecyldimethylammonium CH$NAME: didecyl(dimethyl)azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030505070APM.txt b/UFZ/MSBNK-UFZ-WANA030505070APM.txt index 5482df2643c..c6ce36e9ae7 100644 --- a/UFZ/MSBNK-UFZ-WANA030505070APM.txt +++ b/UFZ/MSBNK-UFZ-WANA030505070APM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Didecyldimethylammonium CH$NAME: didecyl(dimethyl)azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030511C9CFPM.txt b/UFZ/MSBNK-UFZ-WANA030511C9CFPM.txt index e3713992904..0781ef60f26 100644 --- a/UFZ/MSBNK-UFZ-WANA030511C9CFPM.txt +++ b/UFZ/MSBNK-UFZ-WANA030511C9CFPM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Didecyldimethylammonium CH$NAME: didecyl(dimethyl)azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030513D9F1PM.txt b/UFZ/MSBNK-UFZ-WANA030513D9F1PM.txt index dade0da302b..0e62f27d291 100644 --- a/UFZ/MSBNK-UFZ-WANA030513D9F1PM.txt +++ b/UFZ/MSBNK-UFZ-WANA030513D9F1PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Didecyldimethylammonium CH$NAME: didecyl(dimethyl)azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0305155BE0PM.txt b/UFZ/MSBNK-UFZ-WANA0305155BE0PM.txt index 86f8043a3ea..8e930238d23 100644 --- a/UFZ/MSBNK-UFZ-WANA0305155BE0PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0305155BE0PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Didecyldimethylammonium CH$NAME: didecyl(dimethyl)azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0305213166PM.txt b/UFZ/MSBNK-UFZ-WANA0305213166PM.txt index cb4e104a603..a60328a7616 100644 --- a/UFZ/MSBNK-UFZ-WANA0305213166PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0305213166PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Didecyldimethylammonium CH$NAME: didecyl(dimethyl)azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0305237762PM.txt b/UFZ/MSBNK-UFZ-WANA0305237762PM.txt index b74a84fe27a..37cdc39fcb1 100644 --- a/UFZ/MSBNK-UFZ-WANA0305237762PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0305237762PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Didecyldimethylammonium CH$NAME: didecyl(dimethyl)azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030525AF82PM.txt b/UFZ/MSBNK-UFZ-WANA030525AF82PM.txt index b7d0364f720..994876980fb 100644 --- a/UFZ/MSBNK-UFZ-WANA030525AF82PM.txt +++ b/UFZ/MSBNK-UFZ-WANA030525AF82PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Didecyldimethylammonium CH$NAME: didecyl(dimethyl)azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA030801AD6CPH.txt index f48835df895..a72e0e5af6c 100644 --- a/UFZ/MSBNK-UFZ-WANA030801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA030801AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ethyl 4-(dimethylamino)benzoate CH$NAME: Ethyl 4-dimethylaminobenzoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030803B085PH.txt b/UFZ/MSBNK-UFZ-WANA030803B085PH.txt index cb580f1b0cd..856054cfae8 100644 --- a/UFZ/MSBNK-UFZ-WANA030803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA030803B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ethyl 4-(dimethylamino)benzoate CH$NAME: Ethyl 4-dimethylaminobenzoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030805070APH.txt b/UFZ/MSBNK-UFZ-WANA030805070APH.txt index ab7d9e4729c..c55d9beb225 100644 --- a/UFZ/MSBNK-UFZ-WANA030805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA030805070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ethyl 4-(dimethylamino)benzoate CH$NAME: Ethyl 4-dimethylaminobenzoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA030811C9CFPH.txt index 772eca9de61..242ec1427af 100644 --- a/UFZ/MSBNK-UFZ-WANA030811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA030811C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ethyl 4-(dimethylamino)benzoate CH$NAME: Ethyl 4-dimethylaminobenzoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA030813D9F1PH.txt index 66318a156db..f5223f2dde1 100644 --- a/UFZ/MSBNK-UFZ-WANA030813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA030813D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ethyl 4-(dimethylamino)benzoate CH$NAME: Ethyl 4-dimethylaminobenzoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0308155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0308155BE0PH.txt index a35c1d33741..b5691b1267e 100644 --- a/UFZ/MSBNK-UFZ-WANA0308155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0308155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ethyl 4-(dimethylamino)benzoate CH$NAME: Ethyl 4-dimethylaminobenzoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0308213166PH.txt b/UFZ/MSBNK-UFZ-WANA0308213166PH.txt index 90bc4bed204..30694a1e5ed 100644 --- a/UFZ/MSBNK-UFZ-WANA0308213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0308213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ethyl 4-(dimethylamino)benzoate CH$NAME: Ethyl 4-dimethylaminobenzoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0308237762PH.txt b/UFZ/MSBNK-UFZ-WANA0308237762PH.txt index 81042afc776..17443fbfc11 100644 --- a/UFZ/MSBNK-UFZ-WANA0308237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0308237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ethyl 4-(dimethylamino)benzoate CH$NAME: Ethyl 4-dimethylaminobenzoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA030825AF82PH.txt index 666f1ddee94..a8fb36f8e78 100644 --- a/UFZ/MSBNK-UFZ-WANA030825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA030825AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ethyl 4-(dimethylamino)benzoate CH$NAME: Ethyl 4-dimethylaminobenzoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA031001AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA031001AD6CPM.txt index b5e01bf382c..a07c5cff1e4 100644 --- a/UFZ/MSBNK-UFZ-WANA031001AD6CPM.txt +++ b/UFZ/MSBNK-UFZ-WANA031001AD6CPM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Hexadecylpyridinium CH$NAME: Cetylpyridinium CH$NAME: 1-hexadecylpyridin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA031003B085PM.txt b/UFZ/MSBNK-UFZ-WANA031003B085PM.txt index 15b3748c4cd..e4c6598c86d 100644 --- a/UFZ/MSBNK-UFZ-WANA031003B085PM.txt +++ b/UFZ/MSBNK-UFZ-WANA031003B085PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Hexadecylpyridinium CH$NAME: Cetylpyridinium CH$NAME: 1-hexadecylpyridin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA031005070APM.txt b/UFZ/MSBNK-UFZ-WANA031005070APM.txt index 35c66d24089..d3b951f1f2b 100644 --- a/UFZ/MSBNK-UFZ-WANA031005070APM.txt +++ b/UFZ/MSBNK-UFZ-WANA031005070APM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Hexadecylpyridinium CH$NAME: Cetylpyridinium CH$NAME: 1-hexadecylpyridin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA0310213166PM.txt b/UFZ/MSBNK-UFZ-WANA0310213166PM.txt index 3b16771e902..7b04f9bc3f2 100644 --- a/UFZ/MSBNK-UFZ-WANA0310213166PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0310213166PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Hexadecylpyridinium CH$NAME: Cetylpyridinium CH$NAME: 1-hexadecylpyridin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA0310237762PM.txt b/UFZ/MSBNK-UFZ-WANA0310237762PM.txt index 0ee5526fd46..08ea8410cc5 100644 --- a/UFZ/MSBNK-UFZ-WANA0310237762PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0310237762PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Hexadecylpyridinium CH$NAME: Cetylpyridinium CH$NAME: 1-hexadecylpyridin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA031025AF82PM.txt b/UFZ/MSBNK-UFZ-WANA031025AF82PM.txt index b358311ae2d..f665d6de17e 100644 --- a/UFZ/MSBNK-UFZ-WANA031025AF82PM.txt +++ b/UFZ/MSBNK-UFZ-WANA031025AF82PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Hexadecylpyridinium CH$NAME: Cetylpyridinium CH$NAME: 1-hexadecylpyridin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA031201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA031201AD6CPH.txt index da346232873..5f2f07168e1 100644 --- a/UFZ/MSBNK-UFZ-WANA031201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA031201AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lauryl diethanolamide CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA031203B085PH.txt b/UFZ/MSBNK-UFZ-WANA031203B085PH.txt index 6a8c617e3f8..6dc908d8b51 100644 --- a/UFZ/MSBNK-UFZ-WANA031203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA031203B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lauryl diethanolamide CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA031205070APH.txt b/UFZ/MSBNK-UFZ-WANA031205070APH.txt index d41bba9969e..41004cdb79a 100644 --- a/UFZ/MSBNK-UFZ-WANA031205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA031205070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lauryl diethanolamide CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA031211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA031211C9CFPH.txt index 6c32d9e6fb2..b9c4bc4211c 100644 --- a/UFZ/MSBNK-UFZ-WANA031211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA031211C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lauryl diethanolamide CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA031213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA031213D9F1PH.txt index 014a819aa43..a4d6c9f3d54 100644 --- a/UFZ/MSBNK-UFZ-WANA031213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA031213D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lauryl diethanolamide CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0312155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0312155BE0PH.txt index 96e77c9f766..467c6bfa584 100644 --- a/UFZ/MSBNK-UFZ-WANA0312155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0312155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lauryl diethanolamide CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0312213166PH.txt b/UFZ/MSBNK-UFZ-WANA0312213166PH.txt index 66d0f70847b..19b4fe2bd5d 100644 --- a/UFZ/MSBNK-UFZ-WANA0312213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0312213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lauryl diethanolamide CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0312237762PH.txt b/UFZ/MSBNK-UFZ-WANA0312237762PH.txt index 20204bafaa3..3dc2cfa80f1 100644 --- a/UFZ/MSBNK-UFZ-WANA0312237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0312237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lauryl diethanolamide CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA031225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA031225AF82PH.txt index 9afd7b6a9a8..999ff86730e 100644 --- a/UFZ/MSBNK-UFZ-WANA031225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA031225AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lauryl diethanolamide CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA031401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA031401AD6CPH.txt index 43c246cbb65..4d56b631387 100644 --- a/UFZ/MSBNK-UFZ-WANA031401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA031401AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prednisolone CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA031403B085PH.txt b/UFZ/MSBNK-UFZ-WANA031403B085PH.txt index 7c66370428b..db0237a7f9f 100644 --- a/UFZ/MSBNK-UFZ-WANA031403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA031403B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prednisolone CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA031405070APH.txt b/UFZ/MSBNK-UFZ-WANA031405070APH.txt index 0d28812f70f..52dce959deb 100644 --- a/UFZ/MSBNK-UFZ-WANA031405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA031405070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prednisolone CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA031411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA031411C9CFPH.txt index 1dddc061015..6f981c36ca1 100644 --- a/UFZ/MSBNK-UFZ-WANA031411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA031411C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prednisolone CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA031413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA031413D9F1PH.txt index 377c2eab088..ab83250ece2 100644 --- a/UFZ/MSBNK-UFZ-WANA031413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA031413D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prednisolone CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0314155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0314155BE0PH.txt index 91dd964123f..51c4458b6ee 100644 --- a/UFZ/MSBNK-UFZ-WANA0314155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0314155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prednisolone CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0314213166PH.txt b/UFZ/MSBNK-UFZ-WANA0314213166PH.txt index 9db504fd7eb..159c5c3af63 100644 --- a/UFZ/MSBNK-UFZ-WANA0314213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0314213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prednisolone CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0314237762PH.txt b/UFZ/MSBNK-UFZ-WANA0314237762PH.txt index 0db4a84daf3..5b760afa0c0 100644 --- a/UFZ/MSBNK-UFZ-WANA0314237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0314237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prednisolone CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA031425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA031425AF82PH.txt index 4169bcd502d..9830eb085ab 100644 --- a/UFZ/MSBNK-UFZ-WANA031425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA031425AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prednisolone CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA032001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA032001AD6CPH.txt index 719d026be7e..988640bff94 100644 --- a/UFZ/MSBNK-UFZ-WANA032001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA032001AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Thiacloprid CH$NAME: CID 6011129 CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide diff --git a/UFZ/MSBNK-UFZ-WANA032003B085PH.txt b/UFZ/MSBNK-UFZ-WANA032003B085PH.txt index 221683b4427..d46989af4e0 100644 --- a/UFZ/MSBNK-UFZ-WANA032003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA032003B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Thiacloprid CH$NAME: CID 6011129 CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide diff --git a/UFZ/MSBNK-UFZ-WANA032005070APH.txt b/UFZ/MSBNK-UFZ-WANA032005070APH.txt index b96e3d6c5c4..f413389907e 100644 --- a/UFZ/MSBNK-UFZ-WANA032005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA032005070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Thiacloprid CH$NAME: CID 6011129 CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide diff --git a/UFZ/MSBNK-UFZ-WANA032011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA032011C9CFPH.txt index f5003167dc8..df0434e2387 100644 --- a/UFZ/MSBNK-UFZ-WANA032011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA032011C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Thiacloprid CH$NAME: CID 6011129 CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide diff --git a/UFZ/MSBNK-UFZ-WANA032013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA032013D9F1PH.txt index 9fc8e3c1283..59535f50d06 100644 --- a/UFZ/MSBNK-UFZ-WANA032013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA032013D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Thiacloprid CH$NAME: CID 6011129 CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide diff --git a/UFZ/MSBNK-UFZ-WANA0320155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0320155BE0PH.txt index f193e8c8d3c..b10694cea64 100644 --- a/UFZ/MSBNK-UFZ-WANA0320155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0320155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Thiacloprid CH$NAME: CID 6011129 CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide diff --git a/UFZ/MSBNK-UFZ-WANA0320213166PH.txt b/UFZ/MSBNK-UFZ-WANA0320213166PH.txt index 4de9d674d0c..78abc016f28 100644 --- a/UFZ/MSBNK-UFZ-WANA0320213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0320213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Thiacloprid CH$NAME: CID 6011129 CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide diff --git a/UFZ/MSBNK-UFZ-WANA0320237762PH.txt b/UFZ/MSBNK-UFZ-WANA0320237762PH.txt index ee20c0317d1..48980971019 100644 --- a/UFZ/MSBNK-UFZ-WANA0320237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0320237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Thiacloprid CH$NAME: CID 6011129 CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide diff --git a/UFZ/MSBNK-UFZ-WANA032025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA032025AF82PH.txt index 2e121dbd3da..73fcc33a024 100644 --- a/UFZ/MSBNK-UFZ-WANA032025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA032025AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Thiacloprid CH$NAME: CID 6011129 CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide diff --git a/UFZ/MSBNK-UFZ-WANA032101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA032101AD6CPH.txt index e0b63f081ef..67be6f74c99 100644 --- a/UFZ/MSBNK-UFZ-WANA032101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA032101AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tri(butoxyethyl)phosphate CH$NAME: tris(2-butoxyethyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA032103B085PH.txt b/UFZ/MSBNK-UFZ-WANA032103B085PH.txt index 90faefb2321..c0f2d5a1e6a 100644 --- a/UFZ/MSBNK-UFZ-WANA032103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA032103B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tri(butoxyethyl)phosphate CH$NAME: tris(2-butoxyethyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA032105070APH.txt b/UFZ/MSBNK-UFZ-WANA032105070APH.txt index 89d34ea8508..75841c066a9 100644 --- a/UFZ/MSBNK-UFZ-WANA032105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA032105070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tri(butoxyethyl)phosphate CH$NAME: tris(2-butoxyethyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA032111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA032111C9CFPH.txt index 60f9edf255e..024df3dfcb8 100644 --- a/UFZ/MSBNK-UFZ-WANA032111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA032111C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tri(butoxyethyl)phosphate CH$NAME: tris(2-butoxyethyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA032113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA032113D9F1PH.txt index a7b633d0da0..89da3791aed 100644 --- a/UFZ/MSBNK-UFZ-WANA032113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA032113D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tri(butoxyethyl)phosphate CH$NAME: tris(2-butoxyethyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0321155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0321155BE0PH.txt index 1c1e92a1839..fae93d82902 100644 --- a/UFZ/MSBNK-UFZ-WANA0321155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0321155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tri(butoxyethyl)phosphate CH$NAME: tris(2-butoxyethyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0321213166PH.txt b/UFZ/MSBNK-UFZ-WANA0321213166PH.txt index a3f1e48b1f0..c20a99aa907 100644 --- a/UFZ/MSBNK-UFZ-WANA0321213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0321213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tri(butoxyethyl)phosphate CH$NAME: tris(2-butoxyethyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0321237762PH.txt b/UFZ/MSBNK-UFZ-WANA0321237762PH.txt index 1a236a98fb4..b5160567059 100644 --- a/UFZ/MSBNK-UFZ-WANA0321237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0321237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tri(butoxyethyl)phosphate CH$NAME: tris(2-butoxyethyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA032125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA032125AF82PH.txt index e79351c1759..f4baf39d9ed 100644 --- a/UFZ/MSBNK-UFZ-WANA032125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA032125AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tri(butoxyethyl)phosphate CH$NAME: tris(2-butoxyethyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA032301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA032301AD6CPH.txt index b341e0c8d1c..4a3188d5a49 100644 --- a/UFZ/MSBNK-UFZ-WANA032301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA032301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tri-isobutylphosphate CH$NAME: Triisobutyl phosphate CH$NAME: tris(2-methylpropyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA032303B085PH.txt b/UFZ/MSBNK-UFZ-WANA032303B085PH.txt index 0385ef73a27..d1a9a6aa60c 100644 --- a/UFZ/MSBNK-UFZ-WANA032303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA032303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tri-isobutylphosphate CH$NAME: Triisobutyl phosphate CH$NAME: tris(2-methylpropyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA032305070APH.txt b/UFZ/MSBNK-UFZ-WANA032305070APH.txt index 462cb050156..952ae1f9d7a 100644 --- a/UFZ/MSBNK-UFZ-WANA032305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA032305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tri-isobutylphosphate CH$NAME: Triisobutyl phosphate CH$NAME: tris(2-methylpropyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA032311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA032311C9CFPH.txt index c1051281568..58be0288d28 100644 --- a/UFZ/MSBNK-UFZ-WANA032311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA032311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tri-isobutylphosphate CH$NAME: Triisobutyl phosphate CH$NAME: tris(2-methylpropyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA032313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA032313D9F1PH.txt index 2f9a35d7e47..18f267f3d47 100644 --- a/UFZ/MSBNK-UFZ-WANA032313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA032313D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tri-isobutylphosphate CH$NAME: Triisobutyl phosphate CH$NAME: tris(2-methylpropyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0323155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0323155BE0PH.txt index 4978623d078..edd51a3aa3b 100644 --- a/UFZ/MSBNK-UFZ-WANA0323155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0323155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tri-isobutylphosphate CH$NAME: Triisobutyl phosphate CH$NAME: tris(2-methylpropyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0323213166PH.txt b/UFZ/MSBNK-UFZ-WANA0323213166PH.txt index b9721102e6e..b3bcc83eba5 100644 --- a/UFZ/MSBNK-UFZ-WANA0323213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0323213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tri-isobutylphosphate CH$NAME: Triisobutyl phosphate CH$NAME: tris(2-methylpropyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0323237762PH.txt b/UFZ/MSBNK-UFZ-WANA0323237762PH.txt index 927c286bf58..268087d331e 100644 --- a/UFZ/MSBNK-UFZ-WANA0323237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0323237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tri-isobutylphosphate CH$NAME: Triisobutyl phosphate CH$NAME: tris(2-methylpropyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA032325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA032325AF82PH.txt index 711362d3e9b..e46554cd646 100644 --- a/UFZ/MSBNK-UFZ-WANA032325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA032325AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tri-isobutylphosphate CH$NAME: Triisobutyl phosphate CH$NAME: tris(2-methylpropyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA032701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA032701AD6CPH.txt index 50a83689fe3..9d9767d8a10 100644 --- a/UFZ/MSBNK-UFZ-WANA032701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA032701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tris(1-chloro-2-propyl)phosphate CH$NAME: Tris(1-chloro-2-propyl) phosphate CH$NAME: tris(1-chloropropan-2-yl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA032703B085PH.txt b/UFZ/MSBNK-UFZ-WANA032703B085PH.txt index 96348fccea7..4654905cace 100644 --- a/UFZ/MSBNK-UFZ-WANA032703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA032703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tris(1-chloro-2-propyl)phosphate CH$NAME: Tris(1-chloro-2-propyl) phosphate CH$NAME: tris(1-chloropropan-2-yl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA032705070APH.txt b/UFZ/MSBNK-UFZ-WANA032705070APH.txt index 0579b128fd3..e2cb1ff5343 100644 --- a/UFZ/MSBNK-UFZ-WANA032705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA032705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tris(1-chloro-2-propyl)phosphate CH$NAME: Tris(1-chloro-2-propyl) phosphate CH$NAME: tris(1-chloropropan-2-yl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA032711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA032711C9CFPH.txt index 7d7c714f53f..77f0208aa33 100644 --- a/UFZ/MSBNK-UFZ-WANA032711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA032711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tris(1-chloro-2-propyl)phosphate CH$NAME: Tris(1-chloro-2-propyl) phosphate CH$NAME: tris(1-chloropropan-2-yl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA032713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA032713D9F1PH.txt index 10424e15149..1eee44a08a5 100644 --- a/UFZ/MSBNK-UFZ-WANA032713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA032713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tris(1-chloro-2-propyl)phosphate CH$NAME: Tris(1-chloro-2-propyl) phosphate CH$NAME: tris(1-chloropropan-2-yl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0327155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0327155BE0PH.txt index ebc7cd5a940..ab8e0fdb60c 100644 --- a/UFZ/MSBNK-UFZ-WANA0327155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0327155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tris(1-chloro-2-propyl)phosphate CH$NAME: Tris(1-chloro-2-propyl) phosphate CH$NAME: tris(1-chloropropan-2-yl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0327213166PH.txt b/UFZ/MSBNK-UFZ-WANA0327213166PH.txt index c932812317c..4518ac654b3 100644 --- a/UFZ/MSBNK-UFZ-WANA0327213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0327213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tris(1-chloro-2-propyl)phosphate CH$NAME: Tris(1-chloro-2-propyl) phosphate CH$NAME: tris(1-chloropropan-2-yl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0327237762PH.txt b/UFZ/MSBNK-UFZ-WANA0327237762PH.txt index 962e8c042db..43925fe0a47 100644 --- a/UFZ/MSBNK-UFZ-WANA0327237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0327237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tris(1-chloro-2-propyl)phosphate CH$NAME: Tris(1-chloro-2-propyl) phosphate CH$NAME: tris(1-chloropropan-2-yl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA032725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA032725AF82PH.txt index 5a88253cf5f..d6edc362872 100644 --- a/UFZ/MSBNK-UFZ-WANA032725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA032725AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tris(1-chloro-2-propyl)phosphate CH$NAME: Tris(1-chloro-2-propyl) phosphate CH$NAME: tris(1-chloropropan-2-yl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA033411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA033411C9CFPH.txt index 47abf3130a6..dc4e1ae4568 100644 --- a/UFZ/MSBNK-UFZ-WANA033411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA033411C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lauric isopropanolamide CH$NAME: N-(2-hydroxypropyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA033413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA033413D9F1PH.txt index 6e522a8aa37..12c8d488d1f 100644 --- a/UFZ/MSBNK-UFZ-WANA033413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA033413D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lauric isopropanolamide CH$NAME: N-(2-hydroxypropyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0334155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0334155BE0PH.txt index 005f5a36641..f495011b37d 100644 --- a/UFZ/MSBNK-UFZ-WANA0334155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0334155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lauric isopropanolamide CH$NAME: N-(2-hydroxypropyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0334213166PH.txt b/UFZ/MSBNK-UFZ-WANA0334213166PH.txt index 0756b268edf..b7859258036 100644 --- a/UFZ/MSBNK-UFZ-WANA0334213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0334213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lauric isopropanolamide CH$NAME: N-(2-hydroxypropyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0334237762PH.txt b/UFZ/MSBNK-UFZ-WANA0334237762PH.txt index 94819111c37..99fe77fd8b5 100644 --- a/UFZ/MSBNK-UFZ-WANA0334237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0334237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lauric isopropanolamide CH$NAME: N-(2-hydroxypropyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA033425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA033425AF82PH.txt index 04249f30a74..b9e3bfd1360 100644 --- a/UFZ/MSBNK-UFZ-WANA033425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA033425AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lauric isopropanolamide CH$NAME: N-(2-hydroxypropyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA033811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA033811C9CFPH.txt index 593b9c5ae45..f75a8cb1033 100644 --- a/UFZ/MSBNK-UFZ-WANA033811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA033811C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pindolol CH$NAME: 1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA033813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA033813D9F1PH.txt index fc8283eaaad..ba01843bb6b 100644 --- a/UFZ/MSBNK-UFZ-WANA033813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA033813D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pindolol CH$NAME: 1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0338155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0338155BE0PH.txt index 01bfde9d40e..d7091768473 100644 --- a/UFZ/MSBNK-UFZ-WANA0338155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0338155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pindolol CH$NAME: 1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0338213166PH.txt b/UFZ/MSBNK-UFZ-WANA0338213166PH.txt index 4cf2c0c5b92..ce14bd15ae8 100644 --- a/UFZ/MSBNK-UFZ-WANA0338213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0338213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pindolol CH$NAME: 1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0338237762PH.txt b/UFZ/MSBNK-UFZ-WANA0338237762PH.txt index ed80a207a84..f2bc14d92ae 100644 --- a/UFZ/MSBNK-UFZ-WANA0338237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0338237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pindolol CH$NAME: 1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA033825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA033825AF82PH.txt index ac156b8c951..6e8fd8b6150 100644 --- a/UFZ/MSBNK-UFZ-WANA033825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA033825AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pindolol CH$NAME: 1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA034301AD6CPH.txt index b08e7f462fe..f9de6baac98 100644 --- a/UFZ/MSBNK-UFZ-WANA034301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA034301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Chloroxuron CH$NAME: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034303B085PH.txt b/UFZ/MSBNK-UFZ-WANA034303B085PH.txt index b89b748bdbf..c4dcfa8baac 100644 --- a/UFZ/MSBNK-UFZ-WANA034303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA034303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Chloroxuron CH$NAME: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034305070APH.txt b/UFZ/MSBNK-UFZ-WANA034305070APH.txt index f95b0cc6bf0..58020273ffa 100644 --- a/UFZ/MSBNK-UFZ-WANA034305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA034305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Chloroxuron CH$NAME: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0343213166PH.txt b/UFZ/MSBNK-UFZ-WANA0343213166PH.txt index 0f0aa31452b..d017c791de4 100644 --- a/UFZ/MSBNK-UFZ-WANA0343213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0343213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Chloroxuron CH$NAME: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0343237762PH.txt b/UFZ/MSBNK-UFZ-WANA0343237762PH.txt index c52b4f2679e..31fbba9a747 100644 --- a/UFZ/MSBNK-UFZ-WANA0343237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0343237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Chloroxuron CH$NAME: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA034325AF82PH.txt index bd6acd8e3d3..319cbc1662d 100644 --- a/UFZ/MSBNK-UFZ-WANA034325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA034325AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Chloroxuron CH$NAME: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA034801AD6CPH.txt index ea51c5246e1..a69be73f4b3 100644 --- a/UFZ/MSBNK-UFZ-WANA034801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA034801AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lenacil CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034803B085PH.txt b/UFZ/MSBNK-UFZ-WANA034803B085PH.txt index d9d41751e7f..3ca1c2e8b99 100644 --- a/UFZ/MSBNK-UFZ-WANA034803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA034803B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lenacil CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034805070APH.txt b/UFZ/MSBNK-UFZ-WANA034805070APH.txt index 23589f96abc..1e237cbd612 100644 --- a/UFZ/MSBNK-UFZ-WANA034805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA034805070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lenacil CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA034811C9CFPH.txt index e8a50e512f3..12702a4e2c9 100644 --- a/UFZ/MSBNK-UFZ-WANA034811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA034811C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lenacil CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA034813D9F1PH.txt index 50d0d90a77a..94de3cf1560 100644 --- a/UFZ/MSBNK-UFZ-WANA034813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA034813D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lenacil CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0348155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0348155BE0PH.txt index a527273edc8..fd996ae1a85 100644 --- a/UFZ/MSBNK-UFZ-WANA0348155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0348155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lenacil CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0348213166PH.txt b/UFZ/MSBNK-UFZ-WANA0348213166PH.txt index ff7c8c67046..ea928ebd357 100644 --- a/UFZ/MSBNK-UFZ-WANA0348213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0348213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lenacil CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0348237762PH.txt b/UFZ/MSBNK-UFZ-WANA0348237762PH.txt index 6668c60534a..d053d240e88 100644 --- a/UFZ/MSBNK-UFZ-WANA0348237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0348237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lenacil CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA034825AF82PH.txt index 9209536cc99..e5e86403bf5 100644 --- a/UFZ/MSBNK-UFZ-WANA034825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA034825AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lenacil CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA034901AD6CPH.txt index 4513aad5b94..b57099b4059 100644 --- a/UFZ/MSBNK-UFZ-WANA034901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA034901AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ametryn CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034903B085PH.txt b/UFZ/MSBNK-UFZ-WANA034903B085PH.txt index 6fa86e2ff52..777fe87bc6a 100644 --- a/UFZ/MSBNK-UFZ-WANA034903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA034903B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ametryn CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034905070APH.txt b/UFZ/MSBNK-UFZ-WANA034905070APH.txt index 898a977f434..3267054083d 100644 --- a/UFZ/MSBNK-UFZ-WANA034905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA034905070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ametryn CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA034911C9CFPH.txt index dffe7860d14..54f6659a729 100644 --- a/UFZ/MSBNK-UFZ-WANA034911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA034911C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ametryn CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA034913D9F1PH.txt index f719c864cf4..cb9f09a5134 100644 --- a/UFZ/MSBNK-UFZ-WANA034913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA034913D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ametryn CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0349155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0349155BE0PH.txt index fe091cfc6a3..90b93e07f2f 100644 --- a/UFZ/MSBNK-UFZ-WANA0349155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0349155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ametryn CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0349213166PH.txt b/UFZ/MSBNK-UFZ-WANA0349213166PH.txt index 234a509c8ca..16b99aa1d53 100644 --- a/UFZ/MSBNK-UFZ-WANA0349213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0349213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ametryn CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0349237762PH.txt b/UFZ/MSBNK-UFZ-WANA0349237762PH.txt index cee3d395490..42bb951f35c 100644 --- a/UFZ/MSBNK-UFZ-WANA0349237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0349237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ametryn CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA034925AF82PH.txt index 59540061d1d..795fb4b33a4 100644 --- a/UFZ/MSBNK-UFZ-WANA034925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA034925AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ametryn CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA036211C9CFPH.txt index 01211b2c490..b3e7ef063ce 100644 --- a/UFZ/MSBNK-UFZ-WANA036211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA036211C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ambrettolide CH$NAME: (8Z)-1-oxacycloheptadec-8-en-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA036213D9F1PH.txt index dd76b8eef7d..adc5198a127 100644 --- a/UFZ/MSBNK-UFZ-WANA036213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA036213D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ambrettolide CH$NAME: (8Z)-1-oxacycloheptadec-8-en-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0362155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0362155BE0PH.txt index b6327ae2245..7e311887807 100644 --- a/UFZ/MSBNK-UFZ-WANA0362155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0362155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ambrettolide CH$NAME: (8Z)-1-oxacycloheptadec-8-en-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA036301AD6CPH.txt index 49e8047130b..f4add2ef1c9 100644 --- a/UFZ/MSBNK-UFZ-WANA036301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA036301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol CH$NAME: CID 17777 CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA036303B085PH.txt b/UFZ/MSBNK-UFZ-WANA036303B085PH.txt index 5da51c5abed..92f3ecfd7d8 100644 --- a/UFZ/MSBNK-UFZ-WANA036303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA036303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol CH$NAME: CID 17777 CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA036305070APH.txt b/UFZ/MSBNK-UFZ-WANA036305070APH.txt index 5d291c900dc..caf538376e2 100644 --- a/UFZ/MSBNK-UFZ-WANA036305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA036305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol CH$NAME: CID 17777 CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA036311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA036311C9CFPH.txt index 7416efe1177..b7535a9b834 100644 --- a/UFZ/MSBNK-UFZ-WANA036311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA036311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol CH$NAME: CID 17777 CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA036313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA036313D9F1PH.txt index 3bdfbcb8cec..5f606a4a45c 100644 --- a/UFZ/MSBNK-UFZ-WANA036313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA036313D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol CH$NAME: CID 17777 CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA0363155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0363155BE0PH.txt index 5e25a118016..c41fbd0ebc6 100644 --- a/UFZ/MSBNK-UFZ-WANA0363155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0363155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol CH$NAME: CID 17777 CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA0363213166PH.txt b/UFZ/MSBNK-UFZ-WANA0363213166PH.txt index 54192f06959..d95eb7fc96b 100644 --- a/UFZ/MSBNK-UFZ-WANA0363213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0363213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol CH$NAME: CID 17777 CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA0363237762PH.txt b/UFZ/MSBNK-UFZ-WANA0363237762PH.txt index 1d2546cb991..8c768318e4c 100644 --- a/UFZ/MSBNK-UFZ-WANA0363237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0363237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol CH$NAME: CID 17777 CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA036325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA036325AF82PH.txt index 3b004d7f6fd..b9b45c5c01e 100644 --- a/UFZ/MSBNK-UFZ-WANA036325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA036325AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol CH$NAME: CID 17777 CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA036701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA036701AD6CPH.txt index 7a929752998..2b045c3f8ab 100644 --- a/UFZ/MSBNK-UFZ-WANA036701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA036701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diphenylphosphate CH$NAME: Diphenyl phosphate CH$NAME: diphenyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA036703B085PH.txt b/UFZ/MSBNK-UFZ-WANA036703B085PH.txt index 08c8e365fc4..89c59e1e52e 100644 --- a/UFZ/MSBNK-UFZ-WANA036703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA036703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diphenylphosphate CH$NAME: Diphenyl phosphate CH$NAME: diphenyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA036705070APH.txt b/UFZ/MSBNK-UFZ-WANA036705070APH.txt index cd7f6606b69..86a5a27f707 100644 --- a/UFZ/MSBNK-UFZ-WANA036705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA036705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diphenylphosphate CH$NAME: Diphenyl phosphate CH$NAME: diphenyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA036711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA036711C9CFPH.txt index 6219d92a9cc..0aec8fb4488 100644 --- a/UFZ/MSBNK-UFZ-WANA036711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA036711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diphenylphosphate CH$NAME: Diphenyl phosphate CH$NAME: diphenyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA036713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA036713D9F1PH.txt index 83a4ba9e0f5..e43fe1c8610 100644 --- a/UFZ/MSBNK-UFZ-WANA036713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA036713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diphenylphosphate CH$NAME: Diphenyl phosphate CH$NAME: diphenyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0367155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0367155BE0PH.txt index 315d6d11398..3173623bdf5 100644 --- a/UFZ/MSBNK-UFZ-WANA0367155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0367155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diphenylphosphate CH$NAME: Diphenyl phosphate CH$NAME: diphenyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0367213166PH.txt b/UFZ/MSBNK-UFZ-WANA0367213166PH.txt index d6dab313598..d2abe4cc138 100644 --- a/UFZ/MSBNK-UFZ-WANA0367213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0367213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diphenylphosphate CH$NAME: Diphenyl phosphate CH$NAME: diphenyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0367237762PH.txt b/UFZ/MSBNK-UFZ-WANA0367237762PH.txt index c7d4f6fc4bd..5ff96c76402 100644 --- a/UFZ/MSBNK-UFZ-WANA0367237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0367237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diphenylphosphate CH$NAME: Diphenyl phosphate CH$NAME: diphenyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA036725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA036725AF82PH.txt index e1d7ce2124e..797536a7915 100644 --- a/UFZ/MSBNK-UFZ-WANA036725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA036725AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diphenylphosphate CH$NAME: Diphenyl phosphate CH$NAME: diphenyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA036801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA036801AD6CPH.txt index f2652f04740..31510fcaf61 100644 --- a/UFZ/MSBNK-UFZ-WANA036801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA036801AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Ethyl-o-toluenesulfonamide CH$NAME: N-ethyl-2-methylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036803B085PH.txt b/UFZ/MSBNK-UFZ-WANA036803B085PH.txt index 926c871d542..1e0471f7aaf 100644 --- a/UFZ/MSBNK-UFZ-WANA036803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA036803B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Ethyl-o-toluenesulfonamide CH$NAME: N-ethyl-2-methylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036805070APH.txt b/UFZ/MSBNK-UFZ-WANA036805070APH.txt index e53fc6302bd..8983dc876ad 100644 --- a/UFZ/MSBNK-UFZ-WANA036805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA036805070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Ethyl-o-toluenesulfonamide CH$NAME: N-ethyl-2-methylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA036811C9CFPH.txt index f3a2a22aae8..f1762575b24 100644 --- a/UFZ/MSBNK-UFZ-WANA036811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA036811C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Ethyl-o-toluenesulfonamide CH$NAME: N-ethyl-2-methylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA036813D9F1PH.txt index 1aad7e3c807..b81a5ae3592 100644 --- a/UFZ/MSBNK-UFZ-WANA036813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA036813D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Ethyl-o-toluenesulfonamide CH$NAME: N-ethyl-2-methylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0368155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0368155BE0PH.txt index 0d66e494e60..76662100b80 100644 --- a/UFZ/MSBNK-UFZ-WANA0368155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0368155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Ethyl-o-toluenesulfonamide CH$NAME: N-ethyl-2-methylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0368213166PH.txt b/UFZ/MSBNK-UFZ-WANA0368213166PH.txt index 07fb7ba6a5c..fb2550f6287 100644 --- a/UFZ/MSBNK-UFZ-WANA0368213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0368213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Ethyl-o-toluenesulfonamide CH$NAME: N-ethyl-2-methylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0368237762PH.txt b/UFZ/MSBNK-UFZ-WANA0368237762PH.txt index aec690e5c60..f8879f877e2 100644 --- a/UFZ/MSBNK-UFZ-WANA0368237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0368237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Ethyl-o-toluenesulfonamide CH$NAME: N-ethyl-2-methylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA036825AF82PH.txt index 67d469bb191..005f268d653 100644 --- a/UFZ/MSBNK-UFZ-WANA036825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA036825AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Ethyl-o-toluenesulfonamide CH$NAME: N-ethyl-2-methylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA036901AD6CPH.txt index 46b5febe571..24bc84ad34a 100644 --- a/UFZ/MSBNK-UFZ-WANA036901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA036901AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-(Methylthio)benzothiazole CH$NAME: 2-methylsulfanyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036903B085PH.txt b/UFZ/MSBNK-UFZ-WANA036903B085PH.txt index e1a614b15df..6adea4d40e4 100644 --- a/UFZ/MSBNK-UFZ-WANA036903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA036903B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-(Methylthio)benzothiazole CH$NAME: 2-methylsulfanyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036905070APH.txt b/UFZ/MSBNK-UFZ-WANA036905070APH.txt index 434c656f28b..36f5b2470bf 100644 --- a/UFZ/MSBNK-UFZ-WANA036905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA036905070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-(Methylthio)benzothiazole CH$NAME: 2-methylsulfanyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA036911C9CFPH.txt index e4283689a69..11d4f1dbc8a 100644 --- a/UFZ/MSBNK-UFZ-WANA036911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA036911C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-(Methylthio)benzothiazole CH$NAME: 2-methylsulfanyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA036913D9F1PH.txt index 1d6a187a343..40265d3d2a7 100644 --- a/UFZ/MSBNK-UFZ-WANA036913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA036913D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-(Methylthio)benzothiazole CH$NAME: 2-methylsulfanyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0369155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0369155BE0PH.txt index dd3bd6542c7..d60dd7a7207 100644 --- a/UFZ/MSBNK-UFZ-WANA0369155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0369155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-(Methylthio)benzothiazole CH$NAME: 2-methylsulfanyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0369213166PH.txt b/UFZ/MSBNK-UFZ-WANA0369213166PH.txt index 8bba2260645..1c6d8e7e51a 100644 --- a/UFZ/MSBNK-UFZ-WANA0369213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0369213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-(Methylthio)benzothiazole CH$NAME: 2-methylsulfanyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0369237762PH.txt b/UFZ/MSBNK-UFZ-WANA0369237762PH.txt index fe2d1deed22..d5fb1e68570 100644 --- a/UFZ/MSBNK-UFZ-WANA0369237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0369237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-(Methylthio)benzothiazole CH$NAME: 2-methylsulfanyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA036925AF82PH.txt index 03c02c1fa3c..19b58f9d5ad 100644 --- a/UFZ/MSBNK-UFZ-WANA036925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA036925AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-(Methylthio)benzothiazole CH$NAME: 2-methylsulfanyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA037401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA037401AD6CPH.txt index 5fee4fe6f42..f873c8c7bf0 100644 --- a/UFZ/MSBNK-UFZ-WANA037401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA037401AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methylchloroisothiazolinone CH$NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one CH$NAME: 5-chloro-2-methyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA037403B085PH.txt b/UFZ/MSBNK-UFZ-WANA037403B085PH.txt index 1b44418eafd..c7d585a6676 100644 --- a/UFZ/MSBNK-UFZ-WANA037403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA037403B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methylchloroisothiazolinone CH$NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one CH$NAME: 5-chloro-2-methyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA037405070APH.txt b/UFZ/MSBNK-UFZ-WANA037405070APH.txt index 5fc4952819c..32feef7f96a 100644 --- a/UFZ/MSBNK-UFZ-WANA037405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA037405070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methylchloroisothiazolinone CH$NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one CH$NAME: 5-chloro-2-methyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA037801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA037801AD6CPH.txt index 849f0116848..8064051433c 100644 --- a/UFZ/MSBNK-UFZ-WANA037801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA037801AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Aniline Yellow CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H11N3 diff --git a/UFZ/MSBNK-UFZ-WANA037803B085PH.txt b/UFZ/MSBNK-UFZ-WANA037803B085PH.txt index bde1d99b05b..6146e8a632e 100644 --- a/UFZ/MSBNK-UFZ-WANA037803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA037803B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Aniline Yellow CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H11N3 diff --git a/UFZ/MSBNK-UFZ-WANA037805070APH.txt b/UFZ/MSBNK-UFZ-WANA037805070APH.txt index f03fb4ffd22..c9eb02beba9 100644 --- a/UFZ/MSBNK-UFZ-WANA037805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA037805070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Aniline Yellow CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H11N3 diff --git a/UFZ/MSBNK-UFZ-WANA0379213166PH.txt b/UFZ/MSBNK-UFZ-WANA0379213166PH.txt index 08e448734a1..d433090fd0d 100644 --- a/UFZ/MSBNK-UFZ-WANA0379213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0379213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4,4`-Methylene-bis(2-methyl aniline) CH$NAME: 4,4`-Methylenebis(2-methylaniline) CH$NAME: 4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline diff --git a/UFZ/MSBNK-UFZ-WANA0379237762PH.txt b/UFZ/MSBNK-UFZ-WANA0379237762PH.txt index b998df2bd43..e5824ad303f 100644 --- a/UFZ/MSBNK-UFZ-WANA0379237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0379237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4,4`-Methylene-bis(2-methyl aniline) CH$NAME: 4,4`-Methylenebis(2-methylaniline) CH$NAME: 4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline diff --git a/UFZ/MSBNK-UFZ-WANA037925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA037925AF82PH.txt index f8c9d1c8fdc..606f7dee7cf 100644 --- a/UFZ/MSBNK-UFZ-WANA037925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA037925AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4,4`-Methylene-bis(2-methyl aniline) CH$NAME: 4,4`-Methylenebis(2-methylaniline) CH$NAME: 4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline diff --git a/UFZ/MSBNK-UFZ-WANA038001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA038001AD6CPH.txt index 168970361e2..0507c8f3441 100644 --- a/UFZ/MSBNK-UFZ-WANA038001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA038001AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4,4`-Thiodianiline CH$NAME: 4-(4-aminophenyl)sulfanylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA038003B085PH.txt b/UFZ/MSBNK-UFZ-WANA038003B085PH.txt index 70e2fae6a71..34d7db95cc1 100644 --- a/UFZ/MSBNK-UFZ-WANA038003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA038003B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4,4`-Thiodianiline CH$NAME: 4-(4-aminophenyl)sulfanylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA038005070APH.txt b/UFZ/MSBNK-UFZ-WANA038005070APH.txt index a302c663825..137cd91a052 100644 --- a/UFZ/MSBNK-UFZ-WANA038005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA038005070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4,4`-Thiodianiline CH$NAME: 4-(4-aminophenyl)sulfanylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA038011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA038011C9CFPH.txt index adcbad5a448..d6936bdef65 100644 --- a/UFZ/MSBNK-UFZ-WANA038011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA038011C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4,4`-Thiodianiline CH$NAME: 4-(4-aminophenyl)sulfanylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA038013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA038013D9F1PH.txt index dfa5544a322..315efd05bcd 100644 --- a/UFZ/MSBNK-UFZ-WANA038013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA038013D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4,4`-Thiodianiline CH$NAME: 4-(4-aminophenyl)sulfanylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0380155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0380155BE0PH.txt index 62161fd80f8..dbe90d6e14d 100644 --- a/UFZ/MSBNK-UFZ-WANA0380155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0380155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4,4`-Thiodianiline CH$NAME: 4-(4-aminophenyl)sulfanylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0380213166PH.txt b/UFZ/MSBNK-UFZ-WANA0380213166PH.txt index 3dc1a5cfd91..9c94b3c1eac 100644 --- a/UFZ/MSBNK-UFZ-WANA0380213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0380213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4,4`-Thiodianiline CH$NAME: 4-(4-aminophenyl)sulfanylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0380237762PH.txt b/UFZ/MSBNK-UFZ-WANA0380237762PH.txt index a01afb6bab3..640079a602b 100644 --- a/UFZ/MSBNK-UFZ-WANA0380237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0380237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4,4`-Thiodianiline CH$NAME: 4-(4-aminophenyl)sulfanylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA038025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA038025AF82PH.txt index 2b165a721f2..c2ecb006132 100644 --- a/UFZ/MSBNK-UFZ-WANA038025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA038025AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4,4`-Thiodianiline CH$NAME: 4-(4-aminophenyl)sulfanylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA040101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA040101AD6CPH.txt index 05641b0e92e..b50bbb98fed 100644 --- a/UFZ/MSBNK-UFZ-WANA040101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA040101AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Michler`s ketone CH$NAME: bis[4-(dimethylamino)phenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA040103B085PH.txt b/UFZ/MSBNK-UFZ-WANA040103B085PH.txt index a11dbeb5180..74e136399af 100644 --- a/UFZ/MSBNK-UFZ-WANA040103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA040103B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Michler`s ketone CH$NAME: bis[4-(dimethylamino)phenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA040103B085PM.txt b/UFZ/MSBNK-UFZ-WANA040103B085PM.txt index 11ae7f4c843..23092aeb3b0 100644 --- a/UFZ/MSBNK-UFZ-WANA040103B085PM.txt +++ b/UFZ/MSBNK-UFZ-WANA040103B085PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Michler`s ketone CH$NAME: bis[4-(dimethylamino)phenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA040105070APH.txt b/UFZ/MSBNK-UFZ-WANA040105070APH.txt index 580237ed958..f8a01c95fa0 100644 --- a/UFZ/MSBNK-UFZ-WANA040105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA040105070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Michler`s ketone CH$NAME: bis[4-(dimethylamino)phenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA040105070APM.txt b/UFZ/MSBNK-UFZ-WANA040105070APM.txt index af3b1c0b6c0..8262fb8030e 100644 --- a/UFZ/MSBNK-UFZ-WANA040105070APM.txt +++ b/UFZ/MSBNK-UFZ-WANA040105070APM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Michler`s ketone CH$NAME: bis[4-(dimethylamino)phenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA040111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA040111C9CFPH.txt index 65f5d32d47f..aa3fcd87b1e 100644 --- a/UFZ/MSBNK-UFZ-WANA040111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA040111C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Michler`s ketone CH$NAME: bis[4-(dimethylamino)phenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA040113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA040113D9F1PH.txt index 2058936864b..bea337b5e02 100644 --- a/UFZ/MSBNK-UFZ-WANA040113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA040113D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Michler`s ketone CH$NAME: bis[4-(dimethylamino)phenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0401155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0401155BE0PH.txt index 74ab961f346..6cf5b98cf24 100644 --- a/UFZ/MSBNK-UFZ-WANA0401155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0401155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Michler`s ketone CH$NAME: bis[4-(dimethylamino)phenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0401213166PH.txt b/UFZ/MSBNK-UFZ-WANA0401213166PH.txt index 60513531053..e239c0f1fa2 100644 --- a/UFZ/MSBNK-UFZ-WANA0401213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0401213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Michler`s ketone CH$NAME: bis[4-(dimethylamino)phenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0401237762PH.txt b/UFZ/MSBNK-UFZ-WANA0401237762PH.txt index 9f14c6b3d41..fc7b2e1d792 100644 --- a/UFZ/MSBNK-UFZ-WANA0401237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0401237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Michler`s ketone CH$NAME: bis[4-(dimethylamino)phenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA040125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA040125AF82PH.txt index 7fd2a411dd6..bc2a6e462a6 100644 --- a/UFZ/MSBNK-UFZ-WANA040125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA040125AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Michler`s ketone CH$NAME: bis[4-(dimethylamino)phenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA042101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA042101AD6CPH.txt index 1c8d8a0e68d..d9e8be5d10b 100644 --- a/UFZ/MSBNK-UFZ-WANA042101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA042101AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzothiazole CH$NAME: 1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA042103B085PH.txt b/UFZ/MSBNK-UFZ-WANA042103B085PH.txt index 98900de5939..688f8e372b5 100644 --- a/UFZ/MSBNK-UFZ-WANA042103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA042103B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzothiazole CH$NAME: 1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA042105070APH.txt b/UFZ/MSBNK-UFZ-WANA042105070APH.txt index 81d7f49a4cf..0d2ca1f4f74 100644 --- a/UFZ/MSBNK-UFZ-WANA042105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA042105070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzothiazole CH$NAME: 1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA042111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA042111C9CFPH.txt index 1c26debfb42..84091f24d0e 100644 --- a/UFZ/MSBNK-UFZ-WANA042111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA042111C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzothiazole CH$NAME: 1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA042113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA042113D9F1PH.txt index 2df97bc82dc..7489332670f 100644 --- a/UFZ/MSBNK-UFZ-WANA042113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA042113D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzothiazole CH$NAME: 1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0421155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0421155BE0PH.txt index 82466157cff..aa522113d4c 100644 --- a/UFZ/MSBNK-UFZ-WANA0421155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0421155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzothiazole CH$NAME: 1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0421213166PH.txt b/UFZ/MSBNK-UFZ-WANA0421213166PH.txt index a0f38d90cd5..7e0a28bfc65 100644 --- a/UFZ/MSBNK-UFZ-WANA0421213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0421213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzothiazole CH$NAME: 1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0421237762PH.txt b/UFZ/MSBNK-UFZ-WANA0421237762PH.txt index 84fd4fbc2d4..e30651e79dd 100644 --- a/UFZ/MSBNK-UFZ-WANA0421237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0421237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzothiazole CH$NAME: 1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA042125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA042125AF82PH.txt index 9e631bf83e1..a1f4a9589b8 100644 --- a/UFZ/MSBNK-UFZ-WANA042125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA042125AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzothiazole CH$NAME: 1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA042601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA042601AD6CPH.txt index 78f58bc7517..689551e6f00 100644 --- a/UFZ/MSBNK-UFZ-WANA042601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA042601AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2,6-Dichlorobenzamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H5Cl2NO diff --git a/UFZ/MSBNK-UFZ-WANA042603B085PH.txt b/UFZ/MSBNK-UFZ-WANA042603B085PH.txt index 3d0dbf98d66..22ac1be4215 100644 --- a/UFZ/MSBNK-UFZ-WANA042603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA042603B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2,6-Dichlorobenzamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H5Cl2NO diff --git a/UFZ/MSBNK-UFZ-WANA042605070APH.txt b/UFZ/MSBNK-UFZ-WANA042605070APH.txt index f578da3e3f2..4261069d7e3 100644 --- a/UFZ/MSBNK-UFZ-WANA042605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA042605070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2,6-Dichlorobenzamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H5Cl2NO diff --git a/UFZ/MSBNK-UFZ-WANA042611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA042611C9CFPH.txt index 8d84c98cc5e..554428fa5ab 100644 --- a/UFZ/MSBNK-UFZ-WANA042611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA042611C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2,6-Dichlorobenzamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H5Cl2NO diff --git a/UFZ/MSBNK-UFZ-WANA042613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA042613D9F1PH.txt index 68387ca48cb..8cf37c512a6 100644 --- a/UFZ/MSBNK-UFZ-WANA042613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA042613D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2,6-Dichlorobenzamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H5Cl2NO diff --git a/UFZ/MSBNK-UFZ-WANA0426155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0426155BE0PH.txt index 68bffc896ba..b558eb3ccd1 100644 --- a/UFZ/MSBNK-UFZ-WANA0426155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0426155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2,6-Dichlorobenzamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H5Cl2NO diff --git a/UFZ/MSBNK-UFZ-WANA044201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA044201AD6CPH.txt index e6769a07d8e..b9bcf50c48f 100644 --- a/UFZ/MSBNK-UFZ-WANA044201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA044201AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2,6-Xylidine CH$NAME: 2,6-dimethylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA044203B085PH.txt b/UFZ/MSBNK-UFZ-WANA044203B085PH.txt index 4b9d98ae2a7..91e32e8a559 100644 --- a/UFZ/MSBNK-UFZ-WANA044203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA044203B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2,6-Xylidine CH$NAME: 2,6-dimethylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA044205070APH.txt b/UFZ/MSBNK-UFZ-WANA044205070APH.txt index bcc2d848edb..e299fe843ba 100644 --- a/UFZ/MSBNK-UFZ-WANA044205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA044205070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2,6-Xylidine CH$NAME: 2,6-dimethylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA044211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA044211C9CFPH.txt index 90585d35c58..e567c9ada75 100644 --- a/UFZ/MSBNK-UFZ-WANA044211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA044211C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2,6-Xylidine CH$NAME: 2,6-dimethylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA044213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA044213D9F1PH.txt index 7717bf01ed7..ee6a7f806ef 100644 --- a/UFZ/MSBNK-UFZ-WANA044213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA044213D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2,6-Xylidine CH$NAME: 2,6-dimethylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0442155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0442155BE0PH.txt index 97d6e3f0565..b7911175e81 100644 --- a/UFZ/MSBNK-UFZ-WANA0442155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0442155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2,6-Xylidine CH$NAME: 2,6-dimethylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0442213166PH.txt b/UFZ/MSBNK-UFZ-WANA0442213166PH.txt index e0c8d4fcd9d..abb6f29386b 100644 --- a/UFZ/MSBNK-UFZ-WANA0442213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0442213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2,6-Xylidine CH$NAME: 2,6-dimethylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0442237762PH.txt b/UFZ/MSBNK-UFZ-WANA0442237762PH.txt index d9f24ce0f3f..71dcbcb518a 100644 --- a/UFZ/MSBNK-UFZ-WANA0442237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0442237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2,6-Xylidine CH$NAME: 2,6-dimethylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA044225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA044225AF82PH.txt index 880d4834f8d..d0b43ecd6f1 100644 --- a/UFZ/MSBNK-UFZ-WANA044225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA044225AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2,6-Xylidine CH$NAME: 2,6-dimethylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA044711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA044711C9CFPH.txt index bf335c0f93e..3ad9a7d3ba9 100644 --- a/UFZ/MSBNK-UFZ-WANA044711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA044711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Capecitabine CH$NAME: pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA044713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA044713D9F1PH.txt index 3e7f7949a37..c3fbe2d567e 100644 --- a/UFZ/MSBNK-UFZ-WANA044713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA044713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Capecitabine CH$NAME: pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0447155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0447155BE0PH.txt index 7f00b3fffcc..19d2fd5c2e1 100644 --- a/UFZ/MSBNK-UFZ-WANA0447155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0447155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Capecitabine CH$NAME: pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0447213166PH.txt b/UFZ/MSBNK-UFZ-WANA0447213166PH.txt index 5ba3e3a10c8..ff6b55a87db 100644 --- a/UFZ/MSBNK-UFZ-WANA0447213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0447213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Capecitabine CH$NAME: pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0447237762PH.txt b/UFZ/MSBNK-UFZ-WANA0447237762PH.txt index 2ec1faac6e9..d7a143f4fc1 100644 --- a/UFZ/MSBNK-UFZ-WANA0447237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0447237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Capecitabine CH$NAME: pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA044725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA044725AF82PH.txt index 24b791a5d7a..750f45504d9 100644 --- a/UFZ/MSBNK-UFZ-WANA044725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA044725AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Capecitabine CH$NAME: pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0449213166PH.txt b/UFZ/MSBNK-UFZ-WANA0449213166PH.txt index 7547bdab4b4..bcb9497561c 100644 --- a/UFZ/MSBNK-UFZ-WANA0449213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0449213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methotrexate CH$NAME: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0449237762PH.txt b/UFZ/MSBNK-UFZ-WANA0449237762PH.txt index 8648783a3be..c7c5fdec5db 100644 --- a/UFZ/MSBNK-UFZ-WANA0449237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0449237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methotrexate CH$NAME: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA044925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA044925AF82PH.txt index e5559ff747a..23e3aed0924 100644 --- a/UFZ/MSBNK-UFZ-WANA044925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA044925AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methotrexate CH$NAME: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA045001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA045001AD6CPH.txt index 14532a86d83..084acc629fa 100644 --- a/UFZ/MSBNK-UFZ-WANA045001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA045001AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 7-Hydroxymethotrexate CH$NAME: CID 100833 CH$NAME: (2S)-2-[[4-[(2,4-diamino-7-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid diff --git a/UFZ/MSBNK-UFZ-WANA045003B085PH.txt b/UFZ/MSBNK-UFZ-WANA045003B085PH.txt index 7548f9f9baf..2a83ea337a1 100644 --- a/UFZ/MSBNK-UFZ-WANA045003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA045003B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 7-Hydroxymethotrexate CH$NAME: CID 100833 CH$NAME: (2S)-2-[[4-[(2,4-diamino-7-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid diff --git a/UFZ/MSBNK-UFZ-WANA045005070APH.txt b/UFZ/MSBNK-UFZ-WANA045005070APH.txt index 1cd2e4fe46d..4f7858b4c98 100644 --- a/UFZ/MSBNK-UFZ-WANA045005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA045005070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 7-Hydroxymethotrexate CH$NAME: CID 100833 CH$NAME: (2S)-2-[[4-[(2,4-diamino-7-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid diff --git a/UFZ/MSBNK-UFZ-WANA045701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA045701AD6CPH.txt index 14b86136ed0..ea3f802b172 100644 --- a/UFZ/MSBNK-UFZ-WANA045701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA045701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lincomycin CH$NAME: (2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA045703B085PH.txt b/UFZ/MSBNK-UFZ-WANA045703B085PH.txt index 17782bdc76f..bef4d6a71fa 100644 --- a/UFZ/MSBNK-UFZ-WANA045703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA045703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lincomycin CH$NAME: (2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA045705070APH.txt b/UFZ/MSBNK-UFZ-WANA045705070APH.txt index 11cc0eb6c13..3e096c99f9a 100644 --- a/UFZ/MSBNK-UFZ-WANA045705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA045705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lincomycin CH$NAME: (2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA046301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA046301AD6CPH.txt index 0eac6d28f1f..1eb0dc9e6c5 100644 --- a/UFZ/MSBNK-UFZ-WANA046301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA046301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: ISO E Super CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA046303B085PH.txt b/UFZ/MSBNK-UFZ-WANA046303B085PH.txt index 1ac56ecf731..c5caacd90ae 100644 --- a/UFZ/MSBNK-UFZ-WANA046303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA046303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: ISO E Super CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA046305070APH.txt b/UFZ/MSBNK-UFZ-WANA046305070APH.txt index dd91f8ad27f..a1259d9d9ab 100644 --- a/UFZ/MSBNK-UFZ-WANA046305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA046305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: ISO E Super CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA046311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA046311C9CFPH.txt index bf4b42ecdb7..edbe6325862 100644 --- a/UFZ/MSBNK-UFZ-WANA046311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA046311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: ISO E Super CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA046313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA046313D9F1PH.txt index 2958e4e8d0b..5563b68d1e0 100644 --- a/UFZ/MSBNK-UFZ-WANA046313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA046313D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: ISO E Super CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA0463155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0463155BE0PH.txt index b3e7e7cf1c1..41191796ae3 100644 --- a/UFZ/MSBNK-UFZ-WANA0463155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0463155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: ISO E Super CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA0463213166PH.txt b/UFZ/MSBNK-UFZ-WANA0463213166PH.txt index 36c9b09ba97..e5a1f2e9fbe 100644 --- a/UFZ/MSBNK-UFZ-WANA0463213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0463213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: ISO E Super CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA0463237762PH.txt b/UFZ/MSBNK-UFZ-WANA0463237762PH.txt index 2ab04bce047..0a07ee22790 100644 --- a/UFZ/MSBNK-UFZ-WANA0463237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0463237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: ISO E Super CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA046325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA046325AF82PH.txt index 1fe160710c5..d41463a1a11 100644 --- a/UFZ/MSBNK-UFZ-WANA046325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA046325AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: ISO E Super CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA046511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA046511C9CFPH.txt index 046fea1970c..c591321c774 100644 --- a/UFZ/MSBNK-UFZ-WANA046511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA046511C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinoxyfen CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA046513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA046513D9F1PH.txt index 2d1d77adf46..386c6aec2a1 100644 --- a/UFZ/MSBNK-UFZ-WANA046513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA046513D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinoxyfen CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0465155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0465155BE0PH.txt index e78a741c895..0f6c74a0922 100644 --- a/UFZ/MSBNK-UFZ-WANA0465155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0465155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinoxyfen CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0465213166PH.txt b/UFZ/MSBNK-UFZ-WANA0465213166PH.txt index 719b05c050b..dd043587667 100644 --- a/UFZ/MSBNK-UFZ-WANA0465213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0465213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinoxyfen CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0465237762PH.txt b/UFZ/MSBNK-UFZ-WANA0465237762PH.txt index 63a9278341f..a30b179c594 100644 --- a/UFZ/MSBNK-UFZ-WANA0465237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0465237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinoxyfen CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA046525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA046525AF82PH.txt index 6cd78c1a90f..819bd351469 100644 --- a/UFZ/MSBNK-UFZ-WANA046525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA046525AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinoxyfen CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA046601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA046601AD6CPH.txt index 8cbbaefa57e..e59cc2cd5e2 100644 --- a/UFZ/MSBNK-UFZ-WANA046601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA046601AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cetirizine CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA046603B085PH.txt b/UFZ/MSBNK-UFZ-WANA046603B085PH.txt index e527ef10e32..1b0ced36b54 100644 --- a/UFZ/MSBNK-UFZ-WANA046603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA046603B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cetirizine CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA046605070APH.txt b/UFZ/MSBNK-UFZ-WANA046605070APH.txt index 72ca8ea8e9d..fe9ad0da698 100644 --- a/UFZ/MSBNK-UFZ-WANA046605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA046605070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cetirizine CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA046611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA046611C9CFPH.txt index e771187532d..3985d11d84d 100644 --- a/UFZ/MSBNK-UFZ-WANA046611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA046611C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cetirizine CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA046613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA046613D9F1PH.txt index 57aa2ac905a..d7cb0f4aebb 100644 --- a/UFZ/MSBNK-UFZ-WANA046613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA046613D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cetirizine CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0466155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0466155BE0PH.txt index 324ab4cc6f1..036e0ee9baf 100644 --- a/UFZ/MSBNK-UFZ-WANA0466155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0466155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cetirizine CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0466213166PH.txt b/UFZ/MSBNK-UFZ-WANA0466213166PH.txt index b0cf9f5c9ea..e497ddd9316 100644 --- a/UFZ/MSBNK-UFZ-WANA0466213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0466213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cetirizine CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0466237762PH.txt b/UFZ/MSBNK-UFZ-WANA0466237762PH.txt index 413166ae7c9..8190ac37280 100644 --- a/UFZ/MSBNK-UFZ-WANA0466237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0466237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cetirizine CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA046625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA046625AF82PH.txt index 9f54e06d9d3..3cc7fd52c52 100644 --- a/UFZ/MSBNK-UFZ-WANA046625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA046625AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cetirizine CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA046901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA046901AD6CPH.txt index 0aad6133b8c..4e71458022d 100644 --- a/UFZ/MSBNK-UFZ-WANA046901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA046901AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Hydroxycarbamazepine CH$NAME: 3-hydroxybenzo[b][1]benzazepine-11-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA046903B085PH.txt b/UFZ/MSBNK-UFZ-WANA046903B085PH.txt index 930e794c1de..4e0b81ef791 100644 --- a/UFZ/MSBNK-UFZ-WANA046903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA046903B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Hydroxycarbamazepine CH$NAME: 3-hydroxybenzo[b][1]benzazepine-11-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA046905070APH.txt b/UFZ/MSBNK-UFZ-WANA046905070APH.txt index e079a447294..4efd30674b6 100644 --- a/UFZ/MSBNK-UFZ-WANA046905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA046905070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Hydroxycarbamazepine CH$NAME: 3-hydroxybenzo[b][1]benzazepine-11-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0469213166PH.txt b/UFZ/MSBNK-UFZ-WANA0469213166PH.txt index 6f849edf89c..15dd4f58ba0 100644 --- a/UFZ/MSBNK-UFZ-WANA0469213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0469213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Hydroxycarbamazepine CH$NAME: 3-hydroxybenzo[b][1]benzazepine-11-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0469237762PH.txt b/UFZ/MSBNK-UFZ-WANA0469237762PH.txt index 3eb3086c0df..5065cab558c 100644 --- a/UFZ/MSBNK-UFZ-WANA0469237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0469237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Hydroxycarbamazepine CH$NAME: 3-hydroxybenzo[b][1]benzazepine-11-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA046925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA046925AF82PH.txt index a24c1755127..bac34eea314 100644 --- a/UFZ/MSBNK-UFZ-WANA046925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA046925AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Hydroxycarbamazepine CH$NAME: 3-hydroxybenzo[b][1]benzazepine-11-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA047101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA047101AD6CPH.txt index 787023a1a22..06d9aca6222 100644 --- a/UFZ/MSBNK-UFZ-WANA047101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA047101AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 10,11-Dihydro-10-hydroxycarbamazepine CH$NAME: Licarbazepine CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide diff --git a/UFZ/MSBNK-UFZ-WANA047103B085PH.txt b/UFZ/MSBNK-UFZ-WANA047103B085PH.txt index 5aec281590a..962ff2a9edf 100644 --- a/UFZ/MSBNK-UFZ-WANA047103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA047103B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 10,11-Dihydro-10-hydroxycarbamazepine CH$NAME: Licarbazepine CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide diff --git a/UFZ/MSBNK-UFZ-WANA047105070APH.txt b/UFZ/MSBNK-UFZ-WANA047105070APH.txt index 0ee670da61d..659b544ae3f 100644 --- a/UFZ/MSBNK-UFZ-WANA047105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA047105070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 10,11-Dihydro-10-hydroxycarbamazepine CH$NAME: Licarbazepine CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide diff --git a/UFZ/MSBNK-UFZ-WANA047111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA047111C9CFPH.txt index 694b4dce7dc..f7be4c62cd1 100644 --- a/UFZ/MSBNK-UFZ-WANA047111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA047111C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 10,11-Dihydro-10-hydroxycarbamazepine CH$NAME: Licarbazepine CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide diff --git a/UFZ/MSBNK-UFZ-WANA047113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA047113D9F1PH.txt index 2d90f1d9b7c..fcbbfb205ce 100644 --- a/UFZ/MSBNK-UFZ-WANA047113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA047113D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 10,11-Dihydro-10-hydroxycarbamazepine CH$NAME: Licarbazepine CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide diff --git a/UFZ/MSBNK-UFZ-WANA0471155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0471155BE0PH.txt index 38bcb98f958..ec8e013eedd 100644 --- a/UFZ/MSBNK-UFZ-WANA0471155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0471155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 10,11-Dihydro-10-hydroxycarbamazepine CH$NAME: Licarbazepine CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide diff --git a/UFZ/MSBNK-UFZ-WANA0471213166PH.txt b/UFZ/MSBNK-UFZ-WANA0471213166PH.txt index 2be009e359a..58fa3e90a1d 100644 --- a/UFZ/MSBNK-UFZ-WANA0471213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0471213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 10,11-Dihydro-10-hydroxycarbamazepine CH$NAME: Licarbazepine CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide diff --git a/UFZ/MSBNK-UFZ-WANA0471237762PH.txt b/UFZ/MSBNK-UFZ-WANA0471237762PH.txt index 1b1b8b5f1a8..e9a5f1e4e3a 100644 --- a/UFZ/MSBNK-UFZ-WANA0471237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0471237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 10,11-Dihydro-10-hydroxycarbamazepine CH$NAME: Licarbazepine CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide diff --git a/UFZ/MSBNK-UFZ-WANA047125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA047125AF82PH.txt index 45b8a31887c..3dc3dd50465 100644 --- a/UFZ/MSBNK-UFZ-WANA047125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA047125AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 10,11-Dihydro-10-hydroxycarbamazepine CH$NAME: Licarbazepine CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide diff --git a/UFZ/MSBNK-UFZ-WANA048001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA048001AD6CPH.txt index b8b8c2a1cae..52dba8becec 100644 --- a/UFZ/MSBNK-UFZ-WANA048001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA048001AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clomazone CH$NAME: 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048003B085PH.txt b/UFZ/MSBNK-UFZ-WANA048003B085PH.txt index 2be7515ecd9..9d6d2db91b5 100644 --- a/UFZ/MSBNK-UFZ-WANA048003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA048003B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clomazone CH$NAME: 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048005070APH.txt b/UFZ/MSBNK-UFZ-WANA048005070APH.txt index ea00081f6ee..be7b9250189 100644 --- a/UFZ/MSBNK-UFZ-WANA048005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA048005070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clomazone CH$NAME: 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA048301AD6CPH.txt index 8c78d0952e2..766f12a8b29 100644 --- a/UFZ/MSBNK-UFZ-WANA048301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA048301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methiocarb CH$NAME: (3,5-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048303B085PH.txt b/UFZ/MSBNK-UFZ-WANA048303B085PH.txt index 44cbf7ff59a..0bcdf5fa4c8 100644 --- a/UFZ/MSBNK-UFZ-WANA048303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA048303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methiocarb CH$NAME: (3,5-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048305070APH.txt b/UFZ/MSBNK-UFZ-WANA048305070APH.txt index 0f0b5dabd84..07d27f8c3f9 100644 --- a/UFZ/MSBNK-UFZ-WANA048305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA048305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methiocarb CH$NAME: (3,5-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA048311C9CFPH.txt index da466e80c6f..6be4b33e8ec 100644 --- a/UFZ/MSBNK-UFZ-WANA048311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA048311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methiocarb CH$NAME: (3,5-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA048313D9F1PH.txt index 9e0a383bdc3..3013c075273 100644 --- a/UFZ/MSBNK-UFZ-WANA048313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA048313D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methiocarb CH$NAME: (3,5-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0483155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0483155BE0PH.txt index 4af607365bc..719c9e61247 100644 --- a/UFZ/MSBNK-UFZ-WANA0483155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0483155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methiocarb CH$NAME: (3,5-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA048711C9CFPH.txt index 1e8426da140..14d17c9653c 100644 --- a/UFZ/MSBNK-UFZ-WANA048711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA048711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pendimethalin CH$NAME: 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA048713D9F1PH.txt index 74731ea0d33..cc5d9226eed 100644 --- a/UFZ/MSBNK-UFZ-WANA048713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA048713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pendimethalin CH$NAME: 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0487155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0487155BE0PH.txt index 46e56a49e39..3db1e3df678 100644 --- a/UFZ/MSBNK-UFZ-WANA0487155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0487155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pendimethalin CH$NAME: 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0487213166PH.txt b/UFZ/MSBNK-UFZ-WANA0487213166PH.txt index 1a141588365..2c14a9b71b6 100644 --- a/UFZ/MSBNK-UFZ-WANA0487213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0487213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pendimethalin CH$NAME: 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0487237762PH.txt b/UFZ/MSBNK-UFZ-WANA0487237762PH.txt index 911c7659ceb..6bd88233f36 100644 --- a/UFZ/MSBNK-UFZ-WANA0487237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0487237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pendimethalin CH$NAME: 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA048725AF82PH.txt index 0311fa09561..5724babe7f5 100644 --- a/UFZ/MSBNK-UFZ-WANA048725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA048725AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pendimethalin CH$NAME: 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA048801AD6CPH.txt index 2ab926a5116..d6c7a7add90 100644 --- a/UFZ/MSBNK-UFZ-WANA048801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA048801AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Boscalid CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048803B085PH.txt b/UFZ/MSBNK-UFZ-WANA048803B085PH.txt index 310f6b2f58f..633e4d985ac 100644 --- a/UFZ/MSBNK-UFZ-WANA048803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA048803B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Boscalid CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048805070APH.txt b/UFZ/MSBNK-UFZ-WANA048805070APH.txt index bc2622513c1..3591f3fe642 100644 --- a/UFZ/MSBNK-UFZ-WANA048805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA048805070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Boscalid CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA048811C9CFPH.txt index 2580c5f9aa3..3aa75f0d098 100644 --- a/UFZ/MSBNK-UFZ-WANA048811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA048811C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Boscalid CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA048813D9F1PH.txt index bec5df0e7c0..a4e92a15735 100644 --- a/UFZ/MSBNK-UFZ-WANA048813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA048813D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Boscalid CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0488155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0488155BE0PH.txt index 06cd99e5fbd..65a01458e2a 100644 --- a/UFZ/MSBNK-UFZ-WANA0488155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0488155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Boscalid CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA048911C9CFPH.txt index f6d413d6e41..261584319ff 100644 --- a/UFZ/MSBNK-UFZ-WANA048911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA048911C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prothioconazole-desthio CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol diff --git a/UFZ/MSBNK-UFZ-WANA048913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA048913D9F1PH.txt index 26ba661688a..cdbdd0beae3 100644 --- a/UFZ/MSBNK-UFZ-WANA048913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA048913D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prothioconazole-desthio CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol diff --git a/UFZ/MSBNK-UFZ-WANA0489155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0489155BE0PH.txt index 66dfd42c4fb..947f850422a 100644 --- a/UFZ/MSBNK-UFZ-WANA0489155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0489155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prothioconazole-desthio CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol diff --git a/UFZ/MSBNK-UFZ-WANA0489213166PH.txt b/UFZ/MSBNK-UFZ-WANA0489213166PH.txt index cd30482a156..bcde59ee04b 100644 --- a/UFZ/MSBNK-UFZ-WANA0489213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0489213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prothioconazole-desthio CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol diff --git a/UFZ/MSBNK-UFZ-WANA0489237762PH.txt b/UFZ/MSBNK-UFZ-WANA0489237762PH.txt index 06139e6e89a..35ff0a07045 100644 --- a/UFZ/MSBNK-UFZ-WANA0489237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0489237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prothioconazole-desthio CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol diff --git a/UFZ/MSBNK-UFZ-WANA048925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA048925AF82PH.txt index bef4919daf2..99b99ecb587 100644 --- a/UFZ/MSBNK-UFZ-WANA048925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA048925AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prothioconazole-desthio CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol diff --git a/UFZ/MSBNK-UFZ-WANA049411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA049411C9CFPH.txt index 0d31169f47a..c329f1a477c 100644 --- a/UFZ/MSBNK-UFZ-WANA049411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA049411C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Testosterone CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA049413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA049413D9F1PH.txt index ed72df48c0e..16bc9ff99e6 100644 --- a/UFZ/MSBNK-UFZ-WANA049413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA049413D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Testosterone CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0494155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0494155BE0PH.txt index f2be89a77c5..ed22c17e4cb 100644 --- a/UFZ/MSBNK-UFZ-WANA0494155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0494155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Testosterone CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0494213166PH.txt b/UFZ/MSBNK-UFZ-WANA0494213166PH.txt index 67805929b9b..261dfbbfcff 100644 --- a/UFZ/MSBNK-UFZ-WANA0494213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0494213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Testosterone CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0494237762PH.txt b/UFZ/MSBNK-UFZ-WANA0494237762PH.txt index 12cf63035e1..629e705399b 100644 --- a/UFZ/MSBNK-UFZ-WANA0494237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0494237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Testosterone CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA049425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA049425AF82PH.txt index e97259f993c..56071e053c9 100644 --- a/UFZ/MSBNK-UFZ-WANA049425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA049425AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Testosterone CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA049601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA049601AD6CPH.txt index 2503069283b..1f45b6fe38a 100644 --- a/UFZ/MSBNK-UFZ-WANA049601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA049601AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Genistein CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA049603B085PH.txt b/UFZ/MSBNK-UFZ-WANA049603B085PH.txt index b3ca2dd90c2..fd80443913e 100644 --- a/UFZ/MSBNK-UFZ-WANA049603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA049603B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Genistein CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA049605070APH.txt b/UFZ/MSBNK-UFZ-WANA049605070APH.txt index f3e3002d86e..1c27c3999e6 100644 --- a/UFZ/MSBNK-UFZ-WANA049605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA049605070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Genistein CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0496213166PH.txt b/UFZ/MSBNK-UFZ-WANA0496213166PH.txt index 96e90f0af85..e4d5e6125be 100644 --- a/UFZ/MSBNK-UFZ-WANA0496213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0496213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Genistein CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0496237762PH.txt b/UFZ/MSBNK-UFZ-WANA0496237762PH.txt index 79d40df8ab7..688e9e2084c 100644 --- a/UFZ/MSBNK-UFZ-WANA0496237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0496237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Genistein CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA049625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA049625AF82PH.txt index 2994779aea4..200e015b363 100644 --- a/UFZ/MSBNK-UFZ-WANA049625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA049625AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Genistein CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050011C9CFPM.txt b/UFZ/MSBNK-UFZ-WANA050011C9CFPM.txt index 921659e4d0e..ab8dc50868f 100644 --- a/UFZ/MSBNK-UFZ-WANA050011C9CFPM.txt +++ b/UFZ/MSBNK-UFZ-WANA050011C9CFPM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amidosulfobetaine-14 CH$NAME: 3-[Dimethyl[3-(tetradecanoylamino)propyl]aminio]-1-propanesulfonate CH$NAME: dimethyl-(3-sulfopropyl)-[3-(tetradecanoylamino)propyl]azanium diff --git a/UFZ/MSBNK-UFZ-WANA050013D9F1PM.txt b/UFZ/MSBNK-UFZ-WANA050013D9F1PM.txt index 0d106593e9f..3d12c0b3d51 100644 --- a/UFZ/MSBNK-UFZ-WANA050013D9F1PM.txt +++ b/UFZ/MSBNK-UFZ-WANA050013D9F1PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amidosulfobetaine-14 CH$NAME: 3-[Dimethyl[3-(tetradecanoylamino)propyl]aminio]-1-propanesulfonate CH$NAME: dimethyl-(3-sulfopropyl)-[3-(tetradecanoylamino)propyl]azanium diff --git a/UFZ/MSBNK-UFZ-WANA0500155BE0PM.txt b/UFZ/MSBNK-UFZ-WANA0500155BE0PM.txt index 6b21e1c91f0..686a833401c 100644 --- a/UFZ/MSBNK-UFZ-WANA0500155BE0PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0500155BE0PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amidosulfobetaine-14 CH$NAME: 3-[Dimethyl[3-(tetradecanoylamino)propyl]aminio]-1-propanesulfonate CH$NAME: dimethyl-(3-sulfopropyl)-[3-(tetradecanoylamino)propyl]azanium diff --git a/UFZ/MSBNK-UFZ-WANA0500213166PM.txt b/UFZ/MSBNK-UFZ-WANA0500213166PM.txt index 28d89d8f8b6..6c6a2409822 100644 --- a/UFZ/MSBNK-UFZ-WANA0500213166PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0500213166PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amidosulfobetaine-14 CH$NAME: 3-[Dimethyl[3-(tetradecanoylamino)propyl]aminio]-1-propanesulfonate CH$NAME: dimethyl-(3-sulfopropyl)-[3-(tetradecanoylamino)propyl]azanium diff --git a/UFZ/MSBNK-UFZ-WANA0500237762PM.txt b/UFZ/MSBNK-UFZ-WANA0500237762PM.txt index d37b46b3cbe..9198b45a53b 100644 --- a/UFZ/MSBNK-UFZ-WANA0500237762PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0500237762PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amidosulfobetaine-14 CH$NAME: 3-[Dimethyl[3-(tetradecanoylamino)propyl]aminio]-1-propanesulfonate CH$NAME: dimethyl-(3-sulfopropyl)-[3-(tetradecanoylamino)propyl]azanium diff --git a/UFZ/MSBNK-UFZ-WANA050025AF82PM.txt b/UFZ/MSBNK-UFZ-WANA050025AF82PM.txt index fda265568f1..c03ba43c3d8 100644 --- a/UFZ/MSBNK-UFZ-WANA050025AF82PM.txt +++ b/UFZ/MSBNK-UFZ-WANA050025AF82PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amidosulfobetaine-14 CH$NAME: 3-[Dimethyl[3-(tetradecanoylamino)propyl]aminio]-1-propanesulfonate CH$NAME: dimethyl-(3-sulfopropyl)-[3-(tetradecanoylamino)propyl]azanium diff --git a/UFZ/MSBNK-UFZ-WANA050111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA050111C9CFPH.txt index 3dfb2fed264..a72da8d6d02 100644 --- a/UFZ/MSBNK-UFZ-WANA050111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA050111C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Canrenone CH$NAME: (9S,14S)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5`-oxolane]-2`,3-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA050113D9F1PH.txt index 14bbe1b9079..7259e1b323e 100644 --- a/UFZ/MSBNK-UFZ-WANA050113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA050113D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Canrenone CH$NAME: (9S,14S)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5`-oxolane]-2`,3-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0501155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0501155BE0PH.txt index 70e01c13543..1cc71d65faf 100644 --- a/UFZ/MSBNK-UFZ-WANA0501155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0501155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Canrenone CH$NAME: (9S,14S)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5`-oxolane]-2`,3-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0501213166PH.txt b/UFZ/MSBNK-UFZ-WANA0501213166PH.txt index 33462eb2c58..c0b738b5245 100644 --- a/UFZ/MSBNK-UFZ-WANA0501213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0501213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Canrenone CH$NAME: (9S,14S)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5`-oxolane]-2`,3-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0501237762PH.txt b/UFZ/MSBNK-UFZ-WANA0501237762PH.txt index 2affc5a36a5..00fcb4e66f7 100644 --- a/UFZ/MSBNK-UFZ-WANA0501237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0501237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Canrenone CH$NAME: (9S,14S)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5`-oxolane]-2`,3-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA050125AF82PH.txt index b903e27134a..ac6cae5b88f 100644 --- a/UFZ/MSBNK-UFZ-WANA050125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA050125AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Canrenone CH$NAME: (9S,14S)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5`-oxolane]-2`,3-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA050201AD6CPH.txt index bce454b0e63..48bc4f7fdad 100644 --- a/UFZ/MSBNK-UFZ-WANA050201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA050201AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Androstene-3,17-dione CH$NAME: Androstenedione CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA050203B085PH.txt b/UFZ/MSBNK-UFZ-WANA050203B085PH.txt index c3443d9564c..4f05d03b048 100644 --- a/UFZ/MSBNK-UFZ-WANA050203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA050203B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Androstene-3,17-dione CH$NAME: Androstenedione CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA050205070APH.txt b/UFZ/MSBNK-UFZ-WANA050205070APH.txt index 0ed66ed0a3c..3f7b7b4f63d 100644 --- a/UFZ/MSBNK-UFZ-WANA050205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA050205070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Androstene-3,17-dione CH$NAME: Androstenedione CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA050211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA050211C9CFPH.txt index fc35a4acd23..4f18a2b8046 100644 --- a/UFZ/MSBNK-UFZ-WANA050211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA050211C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Androstene-3,17-dione CH$NAME: Androstenedione CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA050213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA050213D9F1PH.txt index 36278604868..dcdd3972b21 100644 --- a/UFZ/MSBNK-UFZ-WANA050213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA050213D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Androstene-3,17-dione CH$NAME: Androstenedione CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA0502155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0502155BE0PH.txt index 83f7138cd42..1c1b633b0ab 100644 --- a/UFZ/MSBNK-UFZ-WANA0502155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0502155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Androstene-3,17-dione CH$NAME: Androstenedione CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA0502213166PH.txt b/UFZ/MSBNK-UFZ-WANA0502213166PH.txt index 9c12fe81334..c78f830980b 100644 --- a/UFZ/MSBNK-UFZ-WANA0502213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0502213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Androstene-3,17-dione CH$NAME: Androstenedione CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA0502237762PH.txt b/UFZ/MSBNK-UFZ-WANA0502237762PH.txt index 9a1985a28b8..68e27547a64 100644 --- a/UFZ/MSBNK-UFZ-WANA0502237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0502237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Androstene-3,17-dione CH$NAME: Androstenedione CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA050225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA050225AF82PH.txt index 7f305b6cb22..13d67f93da6 100644 --- a/UFZ/MSBNK-UFZ-WANA050225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA050225AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Androstene-3,17-dione CH$NAME: Androstenedione CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA050711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA050711C9CFPH.txt index 9c89626e908..c588a607deb 100644 --- a/UFZ/MSBNK-UFZ-WANA050711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA050711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Gabapentin CH$NAME: 2-[1-(aminomethyl)cyclohexyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA050713D9F1PH.txt index 2a29d418039..d4e68debae9 100644 --- a/UFZ/MSBNK-UFZ-WANA050713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA050713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Gabapentin CH$NAME: 2-[1-(aminomethyl)cyclohexyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0507155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0507155BE0PH.txt index fdd02500ca6..deadecf6e0c 100644 --- a/UFZ/MSBNK-UFZ-WANA0507155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0507155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Gabapentin CH$NAME: 2-[1-(aminomethyl)cyclohexyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0507213166PH.txt b/UFZ/MSBNK-UFZ-WANA0507213166PH.txt index 4752c1168a9..d7b93ebe5c9 100644 --- a/UFZ/MSBNK-UFZ-WANA0507213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0507213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Gabapentin CH$NAME: 2-[1-(aminomethyl)cyclohexyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0507237762PH.txt b/UFZ/MSBNK-UFZ-WANA0507237762PH.txt index 607692d53d8..2c2c845d7b8 100644 --- a/UFZ/MSBNK-UFZ-WANA0507237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0507237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Gabapentin CH$NAME: 2-[1-(aminomethyl)cyclohexyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA050725AF82PH.txt index 2d36e71b314..04342e3c885 100644 --- a/UFZ/MSBNK-UFZ-WANA050725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA050725AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Gabapentin CH$NAME: 2-[1-(aminomethyl)cyclohexyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA050811C9CFPH.txt index 61b9dfcba9c..1605383e8b9 100644 --- a/UFZ/MSBNK-UFZ-WANA050811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA050811C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Picolinafen CH$NAME: N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA050813D9F1PH.txt index 212f1b9bdb8..81f0908b200 100644 --- a/UFZ/MSBNK-UFZ-WANA050813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA050813D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Picolinafen CH$NAME: N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0508155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0508155BE0PH.txt index 27ffb81a83f..36cf0981ab5 100644 --- a/UFZ/MSBNK-UFZ-WANA0508155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0508155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Picolinafen CH$NAME: N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0508213166PH.txt b/UFZ/MSBNK-UFZ-WANA0508213166PH.txt index 73e960aac18..c2fe4bcf51b 100644 --- a/UFZ/MSBNK-UFZ-WANA0508213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0508213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Picolinafen CH$NAME: N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0508237762PH.txt b/UFZ/MSBNK-UFZ-WANA0508237762PH.txt index 745ea38ec6b..ba8781d3e85 100644 --- a/UFZ/MSBNK-UFZ-WANA0508237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0508237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Picolinafen CH$NAME: N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA050825AF82PH.txt index f40347c6725..23177a1714e 100644 --- a/UFZ/MSBNK-UFZ-WANA050825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA050825AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Picolinafen CH$NAME: N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA050901AD6CPH.txt index fe06961a27e..6bfcf6489b1 100644 --- a/UFZ/MSBNK-UFZ-WANA050901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA050901AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Finasteride CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050903B085PH.txt b/UFZ/MSBNK-UFZ-WANA050903B085PH.txt index c336737b104..75caa6de35f 100644 --- a/UFZ/MSBNK-UFZ-WANA050903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA050903B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Finasteride CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050905070APH.txt b/UFZ/MSBNK-UFZ-WANA050905070APH.txt index ab83183afb1..978e64fa688 100644 --- a/UFZ/MSBNK-UFZ-WANA050905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA050905070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Finasteride CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA050911C9CFPH.txt index d97cc3478e6..955fcf11fd8 100644 --- a/UFZ/MSBNK-UFZ-WANA050911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA050911C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Finasteride CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA050913D9F1PH.txt index 155ae3a4aed..f5d0238ffc3 100644 --- a/UFZ/MSBNK-UFZ-WANA050913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA050913D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Finasteride CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0509155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0509155BE0PH.txt index b69185f698c..dc7b7fa8843 100644 --- a/UFZ/MSBNK-UFZ-WANA0509155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0509155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Finasteride CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0509213166PH.txt b/UFZ/MSBNK-UFZ-WANA0509213166PH.txt index f04308a5d52..344efe9fb6f 100644 --- a/UFZ/MSBNK-UFZ-WANA0509213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0509213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Finasteride CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0509237762PH.txt b/UFZ/MSBNK-UFZ-WANA0509237762PH.txt index 0e4b97ae5f1..99680d332e9 100644 --- a/UFZ/MSBNK-UFZ-WANA0509237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0509237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Finasteride CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA050925AF82PH.txt index cb38d9a3db3..08c7930146e 100644 --- a/UFZ/MSBNK-UFZ-WANA050925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA050925AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Finasteride CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA051001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA051001AD6CPH.txt index 0ce40f0430e..67a370c750d 100644 --- a/UFZ/MSBNK-UFZ-WANA051001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA051001AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diphenhydramine CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA051003B085PH.txt b/UFZ/MSBNK-UFZ-WANA051003B085PH.txt index 9cf0ce53b64..1db81e6269d 100644 --- a/UFZ/MSBNK-UFZ-WANA051003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA051003B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diphenhydramine CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA051005070APH.txt b/UFZ/MSBNK-UFZ-WANA051005070APH.txt index 6c7c8759a94..80b853877fa 100644 --- a/UFZ/MSBNK-UFZ-WANA051005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA051005070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diphenhydramine CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA051011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA051011C9CFPH.txt index c5f518d0147..d7904a52e0c 100644 --- a/UFZ/MSBNK-UFZ-WANA051011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA051011C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diphenhydramine CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA051013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA051013D9F1PH.txt index f00946a85e5..65c61586cc4 100644 --- a/UFZ/MSBNK-UFZ-WANA051013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA051013D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diphenhydramine CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0510155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0510155BE0PH.txt index e53bdd86f33..e763b00e946 100644 --- a/UFZ/MSBNK-UFZ-WANA0510155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0510155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diphenhydramine CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0510213166PH.txt b/UFZ/MSBNK-UFZ-WANA0510213166PH.txt index 0316fbd65d9..a3ad6863e32 100644 --- a/UFZ/MSBNK-UFZ-WANA0510213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0510213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diphenhydramine CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0510237762PH.txt b/UFZ/MSBNK-UFZ-WANA0510237762PH.txt index 9f76783f892..73754ff65d5 100644 --- a/UFZ/MSBNK-UFZ-WANA0510237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0510237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diphenhydramine CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA051025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA051025AF82PH.txt index 70f16814fcb..2a9c9f13128 100644 --- a/UFZ/MSBNK-UFZ-WANA051025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA051025AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diphenhydramine CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA051101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA051101AD6CPH.txt index 4ecffcdd2a0..f799b33a711 100644 --- a/UFZ/MSBNK-UFZ-WANA051101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA051101AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acetyl-sulfamethoxazole CH$NAME: Acetylsulfamethoxazole CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide diff --git a/UFZ/MSBNK-UFZ-WANA051103B085PH.txt b/UFZ/MSBNK-UFZ-WANA051103B085PH.txt index db2ae54bef1..6da22b42b5e 100644 --- a/UFZ/MSBNK-UFZ-WANA051103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA051103B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acetyl-sulfamethoxazole CH$NAME: Acetylsulfamethoxazole CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide diff --git a/UFZ/MSBNK-UFZ-WANA051105070APH.txt b/UFZ/MSBNK-UFZ-WANA051105070APH.txt index ee257316c93..57652760bc4 100644 --- a/UFZ/MSBNK-UFZ-WANA051105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA051105070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acetyl-sulfamethoxazole CH$NAME: Acetylsulfamethoxazole CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide diff --git a/UFZ/MSBNK-UFZ-WANA051111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA051111C9CFPH.txt index 340b5580c5b..c8a108ed413 100644 --- a/UFZ/MSBNK-UFZ-WANA051111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA051111C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acetyl-sulfamethoxazole CH$NAME: Acetylsulfamethoxazole CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide diff --git a/UFZ/MSBNK-UFZ-WANA051113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA051113D9F1PH.txt index 316bcb343fa..9583da95059 100644 --- a/UFZ/MSBNK-UFZ-WANA051113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA051113D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acetyl-sulfamethoxazole CH$NAME: Acetylsulfamethoxazole CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide diff --git a/UFZ/MSBNK-UFZ-WANA0511155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0511155BE0PH.txt index a7291331c69..7f368f13f14 100644 --- a/UFZ/MSBNK-UFZ-WANA0511155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0511155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acetyl-sulfamethoxazole CH$NAME: Acetylsulfamethoxazole CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide diff --git a/UFZ/MSBNK-UFZ-WANA0511213166PH.txt b/UFZ/MSBNK-UFZ-WANA0511213166PH.txt index bd7b24f9dee..015c20f9b11 100644 --- a/UFZ/MSBNK-UFZ-WANA0511213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0511213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acetyl-sulfamethoxazole CH$NAME: Acetylsulfamethoxazole CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide diff --git a/UFZ/MSBNK-UFZ-WANA0511237762PH.txt b/UFZ/MSBNK-UFZ-WANA0511237762PH.txt index 4a131ae0e26..310f7783822 100644 --- a/UFZ/MSBNK-UFZ-WANA0511237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0511237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acetyl-sulfamethoxazole CH$NAME: Acetylsulfamethoxazole CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide diff --git a/UFZ/MSBNK-UFZ-WANA051125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA051125AF82PH.txt index cbced385678..b578aa754ee 100644 --- a/UFZ/MSBNK-UFZ-WANA051125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA051125AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acetyl-sulfamethoxazole CH$NAME: Acetylsulfamethoxazole CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide diff --git a/UFZ/MSBNK-UFZ-WANA051201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA051201AD6CPH.txt index e19890cbdd4..c75078423da 100644 --- a/UFZ/MSBNK-UFZ-WANA051201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA051201AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Citalopram CH$NAME: 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA051203B085PH.txt b/UFZ/MSBNK-UFZ-WANA051203B085PH.txt index e6b8b1e1a36..39f34a4f3ba 100644 --- a/UFZ/MSBNK-UFZ-WANA051203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA051203B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Citalopram CH$NAME: 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA051205070APH.txt b/UFZ/MSBNK-UFZ-WANA051205070APH.txt index f7d2d758447..bc1c8e4239a 100644 --- a/UFZ/MSBNK-UFZ-WANA051205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA051205070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Citalopram CH$NAME: 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA052601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA052601AD6CPH.txt index 4e7f0145b36..78485e30c26 100644 --- a/UFZ/MSBNK-UFZ-WANA052601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA052601AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amiodarone CH$NAME: (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA052603B085PH.txt b/UFZ/MSBNK-UFZ-WANA052603B085PH.txt index 272cc440d0a..c9d90472f13 100644 --- a/UFZ/MSBNK-UFZ-WANA052603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA052603B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amiodarone CH$NAME: (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA052605070APH.txt b/UFZ/MSBNK-UFZ-WANA052605070APH.txt index 0be96426e1b..10b7d502f35 100644 --- a/UFZ/MSBNK-UFZ-WANA052605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA052605070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amiodarone CH$NAME: (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA052611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA052611C9CFPH.txt index 79fc23b5c0e..4c7999ad4a1 100644 --- a/UFZ/MSBNK-UFZ-WANA052611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA052611C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amiodarone CH$NAME: (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA052613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA052613D9F1PH.txt index 330defd5b99..f981923a8c7 100644 --- a/UFZ/MSBNK-UFZ-WANA052613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA052613D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amiodarone CH$NAME: (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0526155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0526155BE0PH.txt index 8f8f2b758c0..4986df2f5b3 100644 --- a/UFZ/MSBNK-UFZ-WANA0526155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0526155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amiodarone CH$NAME: (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0526213166PH.txt b/UFZ/MSBNK-UFZ-WANA0526213166PH.txt index 4b6b127b426..c64c8c62d57 100644 --- a/UFZ/MSBNK-UFZ-WANA0526213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0526213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amiodarone CH$NAME: (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0526237762PH.txt b/UFZ/MSBNK-UFZ-WANA0526237762PH.txt index f9b5f473904..797c0d06bfb 100644 --- a/UFZ/MSBNK-UFZ-WANA0526237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0526237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amiodarone CH$NAME: (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0527213166PH.txt b/UFZ/MSBNK-UFZ-WANA0527213166PH.txt index 8f0150a63cb..0b50fb4bf8e 100644 --- a/UFZ/MSBNK-UFZ-WANA0527213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0527213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amitriptyline CH$NAME: N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0527237762PH.txt b/UFZ/MSBNK-UFZ-WANA0527237762PH.txt index ea0a4d27db7..0ec56501e12 100644 --- a/UFZ/MSBNK-UFZ-WANA0527237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0527237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amitriptyline CH$NAME: N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA052725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA052725AF82PH.txt index 1216a55e609..f9e171dca35 100644 --- a/UFZ/MSBNK-UFZ-WANA052725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA052725AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amitriptyline CH$NAME: N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA053603B085PM.txt b/UFZ/MSBNK-UFZ-WANA053603B085PM.txt index 7e00d595eeb..c670b9f4c1e 100644 --- a/UFZ/MSBNK-UFZ-WANA053603B085PM.txt +++ b/UFZ/MSBNK-UFZ-WANA053603B085PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bisoprolol CH$NAME: 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA053605070APM.txt b/UFZ/MSBNK-UFZ-WANA053605070APM.txt index fcb36eadc87..baede61897f 100644 --- a/UFZ/MSBNK-UFZ-WANA053605070APM.txt +++ b/UFZ/MSBNK-UFZ-WANA053605070APM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bisoprolol CH$NAME: 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0536213166PH.txt b/UFZ/MSBNK-UFZ-WANA0536213166PH.txt index 1ea5f1f319b..172f4eb2289 100644 --- a/UFZ/MSBNK-UFZ-WANA0536213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0536213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bisoprolol CH$NAME: 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0536237762PH.txt b/UFZ/MSBNK-UFZ-WANA0536237762PH.txt index b4052b55814..623854fb4e2 100644 --- a/UFZ/MSBNK-UFZ-WANA0536237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0536237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bisoprolol CH$NAME: 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA053625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA053625AF82PH.txt index 1cd5f7245f2..0812b3d88f6 100644 --- a/UFZ/MSBNK-UFZ-WANA053625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA053625AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bisoprolol CH$NAME: 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA055701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA055701AD6CPH.txt index facab739a7b..f4465c55ed6 100644 --- a/UFZ/MSBNK-UFZ-WANA055701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA055701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Duloxetine CH$NAME: N-Methyl-gamma-(1-naphthalenyloxy)-2-thiophenepropanamine CH$NAME: N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine diff --git a/UFZ/MSBNK-UFZ-WANA055703B085PH.txt b/UFZ/MSBNK-UFZ-WANA055703B085PH.txt index 71732ffa286..96299e1214a 100644 --- a/UFZ/MSBNK-UFZ-WANA055703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA055703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Duloxetine CH$NAME: N-Methyl-gamma-(1-naphthalenyloxy)-2-thiophenepropanamine CH$NAME: N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine diff --git a/UFZ/MSBNK-UFZ-WANA055705070APH.txt b/UFZ/MSBNK-UFZ-WANA055705070APH.txt index 8405392bbe9..436fb460a5c 100644 --- a/UFZ/MSBNK-UFZ-WANA055705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA055705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Duloxetine CH$NAME: N-Methyl-gamma-(1-naphthalenyloxy)-2-thiophenepropanamine CH$NAME: N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine diff --git a/UFZ/MSBNK-UFZ-WANA055801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA055801AD6CPH.txt index 79dcb3825a5..ace08032526 100644 --- a/UFZ/MSBNK-UFZ-WANA055801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA055801AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: EDDP CH$NAME: 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine CH$NAME: (2Z)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine diff --git a/UFZ/MSBNK-UFZ-WANA055803B085PH.txt b/UFZ/MSBNK-UFZ-WANA055803B085PH.txt index 0026413b882..9f7e7504753 100644 --- a/UFZ/MSBNK-UFZ-WANA055803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA055803B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: EDDP CH$NAME: 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine CH$NAME: (2Z)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine diff --git a/UFZ/MSBNK-UFZ-WANA055805070APH.txt b/UFZ/MSBNK-UFZ-WANA055805070APH.txt index 5570b866085..0b225af728e 100644 --- a/UFZ/MSBNK-UFZ-WANA055805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA055805070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: EDDP CH$NAME: 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine CH$NAME: (2Z)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine diff --git a/UFZ/MSBNK-UFZ-WANA0558213166PH.txt b/UFZ/MSBNK-UFZ-WANA0558213166PH.txt index 53c02bd218a..06a98d84705 100644 --- a/UFZ/MSBNK-UFZ-WANA0558213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0558213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: EDDP CH$NAME: 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine CH$NAME: (2Z)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine diff --git a/UFZ/MSBNK-UFZ-WANA0558237762PH.txt b/UFZ/MSBNK-UFZ-WANA0558237762PH.txt index f6ab942fe82..2c592846ef9 100644 --- a/UFZ/MSBNK-UFZ-WANA0558237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0558237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: EDDP CH$NAME: 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine CH$NAME: (2Z)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine diff --git a/UFZ/MSBNK-UFZ-WANA055825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA055825AF82PH.txt index 9fe161ae719..316bdec3528 100644 --- a/UFZ/MSBNK-UFZ-WANA055825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA055825AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: EDDP CH$NAME: 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine CH$NAME: (2Z)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine diff --git a/UFZ/MSBNK-UFZ-WANA056701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA056701AD6CPH.txt index 56853cf64d1..63d0ecedec3 100644 --- a/UFZ/MSBNK-UFZ-WANA056701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA056701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluconazole CH$NAME: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA056703B085PH.txt b/UFZ/MSBNK-UFZ-WANA056703B085PH.txt index 3c23a400ec5..36b42bbbac8 100644 --- a/UFZ/MSBNK-UFZ-WANA056703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA056703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluconazole CH$NAME: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA056705070APH.txt b/UFZ/MSBNK-UFZ-WANA056705070APH.txt index f06711c32f9..733488b2309 100644 --- a/UFZ/MSBNK-UFZ-WANA056705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA056705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluconazole CH$NAME: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0567213166PH.txt b/UFZ/MSBNK-UFZ-WANA0567213166PH.txt index 78f80b00911..53325da77e4 100644 --- a/UFZ/MSBNK-UFZ-WANA0567213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0567213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluconazole CH$NAME: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0567237762PH.txt b/UFZ/MSBNK-UFZ-WANA0567237762PH.txt index d7f3a941d89..d465aeee510 100644 --- a/UFZ/MSBNK-UFZ-WANA0567237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0567237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluconazole CH$NAME: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA056725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA056725AF82PH.txt index 9b5d46737a9..d9143a2fe5c 100644 --- a/UFZ/MSBNK-UFZ-WANA056725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA056725AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluconazole CH$NAME: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA058001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA058001AD6CPH.txt index 4cd34e7da69..cceffae8c80 100644 --- a/UFZ/MSBNK-UFZ-WANA058001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA058001AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Loperamide CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA058003B085PH.txt b/UFZ/MSBNK-UFZ-WANA058003B085PH.txt index 5a9d61596dd..22c8fa4ceea 100644 --- a/UFZ/MSBNK-UFZ-WANA058003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA058003B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Loperamide CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA058005070APH.txt b/UFZ/MSBNK-UFZ-WANA058005070APH.txt index 5e8e45fade3..5ba224325a1 100644 --- a/UFZ/MSBNK-UFZ-WANA058005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA058005070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Loperamide CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA058011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA058011C9CFPH.txt index a67994d8f39..17928d051be 100644 --- a/UFZ/MSBNK-UFZ-WANA058011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA058011C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Loperamide CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA058013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA058013D9F1PH.txt index 8f1548217ce..ee14df41990 100644 --- a/UFZ/MSBNK-UFZ-WANA058013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA058013D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Loperamide CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0580155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0580155BE0PH.txt index 429e52d1e53..48d44a50de5 100644 --- a/UFZ/MSBNK-UFZ-WANA0580155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0580155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Loperamide CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0580213166PH.txt b/UFZ/MSBNK-UFZ-WANA0580213166PH.txt index 4c53380793b..427cf2b9402 100644 --- a/UFZ/MSBNK-UFZ-WANA0580213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0580213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Loperamide CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0580237762PH.txt b/UFZ/MSBNK-UFZ-WANA0580237762PH.txt index 6256bf9ed31..485733f7f2a 100644 --- a/UFZ/MSBNK-UFZ-WANA0580237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0580237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Loperamide CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA058025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA058025AF82PH.txt index d75ef1181db..5d60db62fce 100644 --- a/UFZ/MSBNK-UFZ-WANA058025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA058025AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Loperamide CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA058101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA058101AD6CPH.txt index 81404005eb0..5f3a00730cd 100644 --- a/UFZ/MSBNK-UFZ-WANA058101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA058101AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lorazepam CH$NAME: 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA058103B085PH.txt b/UFZ/MSBNK-UFZ-WANA058103B085PH.txt index b7c1f391fc3..254c60e0f52 100644 --- a/UFZ/MSBNK-UFZ-WANA058103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA058103B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lorazepam CH$NAME: 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA058105070APH.txt b/UFZ/MSBNK-UFZ-WANA058105070APH.txt index 8c967a02501..be658806880 100644 --- a/UFZ/MSBNK-UFZ-WANA058105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA058105070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lorazepam CH$NAME: 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA058111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA058111C9CFPH.txt index 5875b2222b2..0fa81749380 100644 --- a/UFZ/MSBNK-UFZ-WANA058111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA058111C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lorazepam CH$NAME: 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA058113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA058113D9F1PH.txt index bff8f6f8a3a..93bd9630233 100644 --- a/UFZ/MSBNK-UFZ-WANA058113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA058113D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lorazepam CH$NAME: 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0581155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0581155BE0PH.txt index d980013f21f..94d4e4f267d 100644 --- a/UFZ/MSBNK-UFZ-WANA0581155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0581155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Lorazepam CH$NAME: 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0592213166PH.txt b/UFZ/MSBNK-UFZ-WANA0592213166PH.txt index b80104ce99d..5e65dd980a7 100644 --- a/UFZ/MSBNK-UFZ-WANA0592213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0592213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Miconazole CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0592237762PH.txt b/UFZ/MSBNK-UFZ-WANA0592237762PH.txt index e6849b3ca19..df13c1d8d08 100644 --- a/UFZ/MSBNK-UFZ-WANA0592237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0592237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Miconazole CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA059225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA059225AF82PH.txt index f24ae0025c0..e82e33a8c4a 100644 --- a/UFZ/MSBNK-UFZ-WANA059225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA059225AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Miconazole CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA060301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA060301AD6CPH.txt index da051796be7..faac2cc99cb 100644 --- a/UFZ/MSBNK-UFZ-WANA060301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA060301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Norfloxacin CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA060303B085PH.txt b/UFZ/MSBNK-UFZ-WANA060303B085PH.txt index 3f425bec63f..5317507218f 100644 --- a/UFZ/MSBNK-UFZ-WANA060303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA060303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Norfloxacin CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA060305070APH.txt b/UFZ/MSBNK-UFZ-WANA060305070APH.txt index adcca897ebe..e28be0bc28d 100644 --- a/UFZ/MSBNK-UFZ-WANA060305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA060305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Norfloxacin CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA060311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA060311C9CFPH.txt index 33aca0ffe01..12b55e4c20e 100644 --- a/UFZ/MSBNK-UFZ-WANA060311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA060311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Norfloxacin CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA060313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA060313D9F1PH.txt index 5b7416c500b..816b80f8e11 100644 --- a/UFZ/MSBNK-UFZ-WANA060313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA060313D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Norfloxacin CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0603155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0603155BE0PH.txt index 4413ac1601d..b725c1573a0 100644 --- a/UFZ/MSBNK-UFZ-WANA0603155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0603155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Norfloxacin CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0603213166PH.txt b/UFZ/MSBNK-UFZ-WANA0603213166PH.txt index d7dbf72186f..2eb2220ef46 100644 --- a/UFZ/MSBNK-UFZ-WANA0603213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0603213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Norfloxacin CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0603237762PH.txt b/UFZ/MSBNK-UFZ-WANA0603237762PH.txt index 6adbf31ba00..bf5c84e5358 100644 --- a/UFZ/MSBNK-UFZ-WANA0603237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0603237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Norfloxacin CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA060325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA060325AF82PH.txt index e2b27c557ff..c2f38921ada 100644 --- a/UFZ/MSBNK-UFZ-WANA060325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA060325AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Norfloxacin CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0608213166PH.txt b/UFZ/MSBNK-UFZ-WANA0608213166PH.txt index e767e8ad617..01218775771 100644 --- a/UFZ/MSBNK-UFZ-WANA0608213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0608213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Oxazepam CH$NAME: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0608237762PH.txt b/UFZ/MSBNK-UFZ-WANA0608237762PH.txt index d721b4b65e2..0b9dcad3390 100644 --- a/UFZ/MSBNK-UFZ-WANA0608237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0608237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Oxazepam CH$NAME: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA060825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA060825AF82PH.txt index c737c71e985..2ae5bd5a49f 100644 --- a/UFZ/MSBNK-UFZ-WANA060825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA060825AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Oxazepam CH$NAME: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA061301AD6CPH.txt index 4f12b64f457..5aaa1649b66 100644 --- a/UFZ/MSBNK-UFZ-WANA061301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA061301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Promethazin CH$NAME: Promethazine CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA061303B085PH.txt b/UFZ/MSBNK-UFZ-WANA061303B085PH.txt index 44715107706..2bb68265355 100644 --- a/UFZ/MSBNK-UFZ-WANA061303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA061303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Promethazin CH$NAME: Promethazine CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA061305070APH.txt b/UFZ/MSBNK-UFZ-WANA061305070APH.txt index 1a827123b82..fe8b744d2ae 100644 --- a/UFZ/MSBNK-UFZ-WANA061305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA061305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Promethazin CH$NAME: Promethazine CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA061311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA061311C9CFPH.txt index aed5635bb05..aaf5b86131f 100644 --- a/UFZ/MSBNK-UFZ-WANA061311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA061311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Promethazin CH$NAME: Promethazine CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA061313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA061313D9F1PH.txt index 6fb47066641..bb8f4fbb771 100644 --- a/UFZ/MSBNK-UFZ-WANA061313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA061313D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Promethazin CH$NAME: Promethazine CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA0613155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0613155BE0PH.txt index 9d70c42de30..79982051b6a 100644 --- a/UFZ/MSBNK-UFZ-WANA0613155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0613155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Promethazin CH$NAME: Promethazine CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA0613213166PH.txt b/UFZ/MSBNK-UFZ-WANA0613213166PH.txt index 800ccc0d687..d3c67cc4844 100644 --- a/UFZ/MSBNK-UFZ-WANA0613213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0613213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Promethazin CH$NAME: Promethazine CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA0613237762PH.txt b/UFZ/MSBNK-UFZ-WANA0613237762PH.txt index b4486aa6065..b83feb86c7c 100644 --- a/UFZ/MSBNK-UFZ-WANA0613237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0613237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Promethazin CH$NAME: Promethazine CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA061325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA061325AF82PH.txt index 75d0d6546ab..11ccf8cd208 100644 --- a/UFZ/MSBNK-UFZ-WANA061325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA061325AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Promethazin CH$NAME: Promethazine CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA061501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA061501AD6CPH.txt index 73ad677dc05..0cb3c752eb5 100644 --- a/UFZ/MSBNK-UFZ-WANA061501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA061501AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Risperidone CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061503B085PH.txt b/UFZ/MSBNK-UFZ-WANA061503B085PH.txt index 6617382bf75..afc84e518bd 100644 --- a/UFZ/MSBNK-UFZ-WANA061503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA061503B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Risperidone CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061505070APH.txt b/UFZ/MSBNK-UFZ-WANA061505070APH.txt index 61386893298..f6fa1f9e50b 100644 --- a/UFZ/MSBNK-UFZ-WANA061505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA061505070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Risperidone CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA061511C9CFPH.txt index e68677254dd..6ad8ec56b99 100644 --- a/UFZ/MSBNK-UFZ-WANA061511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA061511C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Risperidone CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA061513D9F1PH.txt index 87f678cd26c..0388070e726 100644 --- a/UFZ/MSBNK-UFZ-WANA061513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA061513D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Risperidone CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0615155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0615155BE0PH.txt index 4a03b95c472..a640a118df2 100644 --- a/UFZ/MSBNK-UFZ-WANA0615155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0615155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Risperidone CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0615213166PH.txt b/UFZ/MSBNK-UFZ-WANA0615213166PH.txt index c1d02fbf202..90767e5ce31 100644 --- a/UFZ/MSBNK-UFZ-WANA0615213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0615213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Risperidone CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0615237762PH.txt b/UFZ/MSBNK-UFZ-WANA0615237762PH.txt index bd2f89220a9..c66a276c976 100644 --- a/UFZ/MSBNK-UFZ-WANA0615237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0615237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Risperidone CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA061525AF82PH.txt index aade59c4e07..475ce8adde6 100644 --- a/UFZ/MSBNK-UFZ-WANA061525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA061525AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Risperidone CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA061811C9CFPH.txt index 8dfc707a268..292e68158fc 100644 --- a/UFZ/MSBNK-UFZ-WANA061811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA061811C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Telmisartan CH$NAME: 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA061813D9F1PH.txt index 3588fe69ff1..2831b7b4296 100644 --- a/UFZ/MSBNK-UFZ-WANA061813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA061813D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Telmisartan CH$NAME: 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0618155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0618155BE0PH.txt index 8e6e1e17a45..4a0fd811fc4 100644 --- a/UFZ/MSBNK-UFZ-WANA0618155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0618155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Telmisartan CH$NAME: 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0618213166PH.txt b/UFZ/MSBNK-UFZ-WANA0618213166PH.txt index de41e3a7eff..a8a90c39c48 100644 --- a/UFZ/MSBNK-UFZ-WANA0618213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0618213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Telmisartan CH$NAME: 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0618237762PH.txt b/UFZ/MSBNK-UFZ-WANA0618237762PH.txt index 5b6823786de..05a7387d85f 100644 --- a/UFZ/MSBNK-UFZ-WANA0618237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0618237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Telmisartan CH$NAME: 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA061825AF82PH.txt index d91c55ae0c2..85f0b8d08ef 100644 --- a/UFZ/MSBNK-UFZ-WANA061825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA061825AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Telmisartan CH$NAME: 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA061901AD6CPH.txt index ad7a6401450..624e64f342e 100644 --- a/UFZ/MSBNK-UFZ-WANA061901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA061901AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Temazepam CH$NAME: 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061903B085PH.txt b/UFZ/MSBNK-UFZ-WANA061903B085PH.txt index 4c4fda38db2..011a568ad22 100644 --- a/UFZ/MSBNK-UFZ-WANA061903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA061903B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Temazepam CH$NAME: 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061905070APH.txt b/UFZ/MSBNK-UFZ-WANA061905070APH.txt index 9deb4c2373b..11aaa0da0a4 100644 --- a/UFZ/MSBNK-UFZ-WANA061905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA061905070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Temazepam CH$NAME: 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA061911C9CFPH.txt index 92da3384189..dfbff5c06c9 100644 --- a/UFZ/MSBNK-UFZ-WANA061911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA061911C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Temazepam CH$NAME: 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA061913D9F1PH.txt index 23a69a71bc9..6fa68940b64 100644 --- a/UFZ/MSBNK-UFZ-WANA061913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA061913D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Temazepam CH$NAME: 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0619155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0619155BE0PH.txt index 315523ebf1c..9f3dcb04aaa 100644 --- a/UFZ/MSBNK-UFZ-WANA0619155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0619155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Temazepam CH$NAME: 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA064901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA064901AD6CPH.txt index 56df04168da..598b0b3a522 100644 --- a/UFZ/MSBNK-UFZ-WANA064901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA064901AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: o-Toluidine CH$NAME: 2-methylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA064903B085PH.txt b/UFZ/MSBNK-UFZ-WANA064903B085PH.txt index b83166680d9..478c6f0870f 100644 --- a/UFZ/MSBNK-UFZ-WANA064903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA064903B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: o-Toluidine CH$NAME: 2-methylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA064905070APH.txt b/UFZ/MSBNK-UFZ-WANA064905070APH.txt index f506c1dc5c7..f9339979c4e 100644 --- a/UFZ/MSBNK-UFZ-WANA064905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA064905070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: o-Toluidine CH$NAME: 2-methylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA064911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA064911C9CFPH.txt index 0c0e27f8586..a4b523a78ea 100644 --- a/UFZ/MSBNK-UFZ-WANA064911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA064911C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: o-Toluidine CH$NAME: 2-methylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA064913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA064913D9F1PH.txt index 1700bf169bb..f6d8b1f9288 100644 --- a/UFZ/MSBNK-UFZ-WANA064913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA064913D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: o-Toluidine CH$NAME: 2-methylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0649155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0649155BE0PH.txt index 02d28d59114..811e4320ad5 100644 --- a/UFZ/MSBNK-UFZ-WANA0649155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0649155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: o-Toluidine CH$NAME: 2-methylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0649213166PH.txt b/UFZ/MSBNK-UFZ-WANA0649213166PH.txt index 120e321909e..dfd3cadbfb0 100644 --- a/UFZ/MSBNK-UFZ-WANA0649213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0649213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: o-Toluidine CH$NAME: 2-methylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0649237762PH.txt b/UFZ/MSBNK-UFZ-WANA0649237762PH.txt index 557826ec983..b9e2acfa8d4 100644 --- a/UFZ/MSBNK-UFZ-WANA0649237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0649237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: o-Toluidine CH$NAME: 2-methylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA064925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA064925AF82PH.txt index 84753729e2b..87ad2884bd7 100644 --- a/UFZ/MSBNK-UFZ-WANA064925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA064925AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: o-Toluidine CH$NAME: 2-methylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA079601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA079601AD6CPH.txt index f976b50997b..e000e568152 100644 --- a/UFZ/MSBNK-UFZ-WANA079601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA079601AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dicyclohexylphthalate CH$NAME: Dicyclohexyl phthalate CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA079603B085PH.txt b/UFZ/MSBNK-UFZ-WANA079603B085PH.txt index f50e0490eed..44abcc29951 100644 --- a/UFZ/MSBNK-UFZ-WANA079603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA079603B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dicyclohexylphthalate CH$NAME: Dicyclohexyl phthalate CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA079605070APH.txt b/UFZ/MSBNK-UFZ-WANA079605070APH.txt index ebda77a6b9e..d6f180fb774 100644 --- a/UFZ/MSBNK-UFZ-WANA079605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA079605070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dicyclohexylphthalate CH$NAME: Dicyclohexyl phthalate CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA079611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA079611C9CFPH.txt index 1f904746251..e83255811c5 100644 --- a/UFZ/MSBNK-UFZ-WANA079611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA079611C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dicyclohexylphthalate CH$NAME: Dicyclohexyl phthalate CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA079613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA079613D9F1PH.txt index 9af4f888e40..6a8ca359701 100644 --- a/UFZ/MSBNK-UFZ-WANA079613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA079613D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dicyclohexylphthalate CH$NAME: Dicyclohexyl phthalate CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA0796155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0796155BE0PH.txt index 9fac54102af..8d38ad160fd 100644 --- a/UFZ/MSBNK-UFZ-WANA0796155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0796155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dicyclohexylphthalate CH$NAME: Dicyclohexyl phthalate CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA0796213166PH.txt b/UFZ/MSBNK-UFZ-WANA0796213166PH.txt index 05f241df900..072f2dd5e73 100644 --- a/UFZ/MSBNK-UFZ-WANA0796213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0796213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dicyclohexylphthalate CH$NAME: Dicyclohexyl phthalate CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA0796237762PH.txt b/UFZ/MSBNK-UFZ-WANA0796237762PH.txt index 78995199160..8812ccb1d9c 100644 --- a/UFZ/MSBNK-UFZ-WANA0796237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0796237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dicyclohexylphthalate CH$NAME: Dicyclohexyl phthalate CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA079625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA079625AF82PH.txt index e58f5acf3f7..ffccd6fa03f 100644 --- a/UFZ/MSBNK-UFZ-WANA079625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA079625AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dicyclohexylphthalate CH$NAME: Dicyclohexyl phthalate CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA081301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA081301AD6CPH.txt index 86c5997ff12..44d9a2c6145 100644 --- a/UFZ/MSBNK-UFZ-WANA081301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA081301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Triethylphosphate CH$NAME: triethyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA081303B085PH.txt b/UFZ/MSBNK-UFZ-WANA081303B085PH.txt index 5bf35e766fe..e2e6874708e 100644 --- a/UFZ/MSBNK-UFZ-WANA081303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA081303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Triethylphosphate CH$NAME: triethyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA081305070APH.txt b/UFZ/MSBNK-UFZ-WANA081305070APH.txt index 988958327c1..e42a7772c5d 100644 --- a/UFZ/MSBNK-UFZ-WANA081305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA081305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Triethylphosphate CH$NAME: triethyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA081311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA081311C9CFPH.txt index a1230565cbf..3f7e0c7fe24 100644 --- a/UFZ/MSBNK-UFZ-WANA081311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA081311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Triethylphosphate CH$NAME: triethyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA081313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA081313D9F1PH.txt index dd32c74e1df..f45e00e8159 100644 --- a/UFZ/MSBNK-UFZ-WANA081313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA081313D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Triethylphosphate CH$NAME: triethyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0813155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0813155BE0PH.txt index 9b1a04d652e..e813d10cb5a 100644 --- a/UFZ/MSBNK-UFZ-WANA0813155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0813155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Triethylphosphate CH$NAME: triethyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA081401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA081401AD6CPH.txt index 944b9087f4d..4f203e3fca5 100644 --- a/UFZ/MSBNK-UFZ-WANA081401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA081401AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tris(2-ethylhexl)phosphate CH$NAME: tris(2-ethylhexyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA081403B085PH.txt b/UFZ/MSBNK-UFZ-WANA081403B085PH.txt index fca3f6d0b3e..d0c57df647f 100644 --- a/UFZ/MSBNK-UFZ-WANA081403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA081403B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tris(2-ethylhexl)phosphate CH$NAME: tris(2-ethylhexyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA081405070APH.txt b/UFZ/MSBNK-UFZ-WANA081405070APH.txt index f457b9a59fa..51ab28a2e28 100644 --- a/UFZ/MSBNK-UFZ-WANA081405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA081405070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tris(2-ethylhexl)phosphate CH$NAME: tris(2-ethylhexyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA081411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA081411C9CFPH.txt index 5c705971535..f825ff6e0d6 100644 --- a/UFZ/MSBNK-UFZ-WANA081411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA081411C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tris(2-ethylhexl)phosphate CH$NAME: tris(2-ethylhexyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA081413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA081413D9F1PH.txt index ef713b9d579..3b6ba275389 100644 --- a/UFZ/MSBNK-UFZ-WANA081413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA081413D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tris(2-ethylhexl)phosphate CH$NAME: tris(2-ethylhexyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0814155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0814155BE0PH.txt index 6353ac89d36..5d7383545b1 100644 --- a/UFZ/MSBNK-UFZ-WANA0814155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0814155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tris(2-ethylhexl)phosphate CH$NAME: tris(2-ethylhexyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA081501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA081501AD6CPH.txt index f9b9cc6cf2c..60f9bba130e 100644 --- a/UFZ/MSBNK-UFZ-WANA081501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA081501AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tricresylphosphate CH$NAME: Tricresyl phosphate CH$NAME: tris(4-methylphenyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA081503B085PH.txt b/UFZ/MSBNK-UFZ-WANA081503B085PH.txt index a162b0b7508..84b9204c136 100644 --- a/UFZ/MSBNK-UFZ-WANA081503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA081503B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tricresylphosphate CH$NAME: Tricresyl phosphate CH$NAME: tris(4-methylphenyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA081505070APH.txt b/UFZ/MSBNK-UFZ-WANA081505070APH.txt index 21c5a52901c..f5b17d076a9 100644 --- a/UFZ/MSBNK-UFZ-WANA081505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA081505070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tricresylphosphate CH$NAME: Tricresyl phosphate CH$NAME: tris(4-methylphenyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA081511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA081511C9CFPH.txt index fa24ab74915..4629d5857b4 100644 --- a/UFZ/MSBNK-UFZ-WANA081511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA081511C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tricresylphosphate CH$NAME: Tricresyl phosphate CH$NAME: tris(4-methylphenyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA081513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA081513D9F1PH.txt index 2e6aad5be08..0899699ea54 100644 --- a/UFZ/MSBNK-UFZ-WANA081513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA081513D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tricresylphosphate CH$NAME: Tricresyl phosphate CH$NAME: tris(4-methylphenyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0815155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0815155BE0PH.txt index 8045654774c..99ab09eff3f 100644 --- a/UFZ/MSBNK-UFZ-WANA0815155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0815155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tricresylphosphate CH$NAME: Tricresyl phosphate CH$NAME: tris(4-methylphenyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA086601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA086601AD6CPH.txt index 54fd6ecd73d..7545601b49e 100644 --- a/UFZ/MSBNK-UFZ-WANA086601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA086601AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenthion CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA086603B085PH.txt b/UFZ/MSBNK-UFZ-WANA086603B085PH.txt index db1dee54c7f..271575b6957 100644 --- a/UFZ/MSBNK-UFZ-WANA086603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA086603B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenthion CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA086605070APH.txt b/UFZ/MSBNK-UFZ-WANA086605070APH.txt index 5aa4ec2c3cc..0d9999370df 100644 --- a/UFZ/MSBNK-UFZ-WANA086605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA086605070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenthion CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA086611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA086611C9CFPH.txt index 74b55c0526c..bebc287a8fb 100644 --- a/UFZ/MSBNK-UFZ-WANA086611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA086611C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenthion CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA086613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA086613D9F1PH.txt index 30764167bd4..c9f93cd246c 100644 --- a/UFZ/MSBNK-UFZ-WANA086613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA086613D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenthion CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0866155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0866155BE0PH.txt index fc230cb682e..4b6274582c4 100644 --- a/UFZ/MSBNK-UFZ-WANA0866155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0866155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenthion CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0866213166PH.txt b/UFZ/MSBNK-UFZ-WANA0866213166PH.txt index 38684898c05..43174a11f88 100644 --- a/UFZ/MSBNK-UFZ-WANA0866213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0866213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenthion CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0866237762PH.txt b/UFZ/MSBNK-UFZ-WANA0866237762PH.txt index b1ea14013e0..ad1e4f2555a 100644 --- a/UFZ/MSBNK-UFZ-WANA0866237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0866237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenthion CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA086625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA086625AF82PH.txt index cceaaa4502e..3e036ea00fc 100644 --- a/UFZ/MSBNK-UFZ-WANA086625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA086625AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenthion CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA088401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA088401AD6CPH.txt index 395522a51fe..d2bed72811b 100644 --- a/UFZ/MSBNK-UFZ-WANA088401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA088401AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Di-n-butyl phosphate CH$NAME: Dibutyl phosphate CH$NAME: dibutyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA088403B085PH.txt b/UFZ/MSBNK-UFZ-WANA088403B085PH.txt index 191ce374bb0..0841a2d3bd9 100644 --- a/UFZ/MSBNK-UFZ-WANA088403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA088403B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Di-n-butyl phosphate CH$NAME: Dibutyl phosphate CH$NAME: dibutyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA088405070APH.txt b/UFZ/MSBNK-UFZ-WANA088405070APH.txt index e46cce1edcd..07ed346308e 100644 --- a/UFZ/MSBNK-UFZ-WANA088405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA088405070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Di-n-butyl phosphate CH$NAME: Dibutyl phosphate CH$NAME: dibutyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA088411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA088411C9CFPH.txt index f919f2ce93c..bae4c59e3fc 100644 --- a/UFZ/MSBNK-UFZ-WANA088411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA088411C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Di-n-butyl phosphate CH$NAME: Dibutyl phosphate CH$NAME: dibutyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA088413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA088413D9F1PH.txt index f468b18a412..c90609ff212 100644 --- a/UFZ/MSBNK-UFZ-WANA088413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA088413D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Di-n-butyl phosphate CH$NAME: Dibutyl phosphate CH$NAME: dibutyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0884155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0884155BE0PH.txt index 0f3eab00f25..fba5f9cb326 100644 --- a/UFZ/MSBNK-UFZ-WANA0884155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0884155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Di-n-butyl phosphate CH$NAME: Dibutyl phosphate CH$NAME: dibutyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0884213166PH.txt b/UFZ/MSBNK-UFZ-WANA0884213166PH.txt index 545a62d09ff..bdef7b9ac6c 100644 --- a/UFZ/MSBNK-UFZ-WANA0884213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0884213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Di-n-butyl phosphate CH$NAME: Dibutyl phosphate CH$NAME: dibutyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0884237762PH.txt b/UFZ/MSBNK-UFZ-WANA0884237762PH.txt index d40f5619584..26aa65ec8a6 100644 --- a/UFZ/MSBNK-UFZ-WANA0884237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0884237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Di-n-butyl phosphate CH$NAME: Dibutyl phosphate CH$NAME: dibutyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA088425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA088425AF82PH.txt index 35ddc44bb7b..3ceb7443421 100644 --- a/UFZ/MSBNK-UFZ-WANA088425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA088425AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Di-n-butyl phosphate CH$NAME: Dibutyl phosphate CH$NAME: dibutyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA091201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA091201AD6CPH.txt index 62640c76431..ae7c76dbc8b 100644 --- a/UFZ/MSBNK-UFZ-WANA091201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA091201AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prosulfuron CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA091203B085PH.txt b/UFZ/MSBNK-UFZ-WANA091203B085PH.txt index e7566bc231d..9dc6365a1cd 100644 --- a/UFZ/MSBNK-UFZ-WANA091203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA091203B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prosulfuron CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA091205070APH.txt b/UFZ/MSBNK-UFZ-WANA091205070APH.txt index 13d86159ff5..35a1343943d 100644 --- a/UFZ/MSBNK-UFZ-WANA091205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA091205070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prosulfuron CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0912213166PH.txt b/UFZ/MSBNK-UFZ-WANA0912213166PH.txt index 768982d642f..db6920e68e4 100644 --- a/UFZ/MSBNK-UFZ-WANA0912213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0912213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prosulfuron CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0912237762PH.txt b/UFZ/MSBNK-UFZ-WANA0912237762PH.txt index 39b39688263..3eb9fc6b692 100644 --- a/UFZ/MSBNK-UFZ-WANA0912237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0912237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prosulfuron CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA091225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA091225AF82PH.txt index 29500086c06..07c55fa3d79 100644 --- a/UFZ/MSBNK-UFZ-WANA091225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA091225AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prosulfuron CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA091701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA091701AD6CPH.txt index cc20104b09b..23383094ac5 100644 --- a/UFZ/MSBNK-UFZ-WANA091701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA091701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acetochlor CH$NAME: 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA091703B085PH.txt b/UFZ/MSBNK-UFZ-WANA091703B085PH.txt index 84c6827b250..967fc8c7cbb 100644 --- a/UFZ/MSBNK-UFZ-WANA091703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA091703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acetochlor CH$NAME: 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA091705070APH.txt b/UFZ/MSBNK-UFZ-WANA091705070APH.txt index dc41bd2cc0a..093d927b7a4 100644 --- a/UFZ/MSBNK-UFZ-WANA091705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA091705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acetochlor CH$NAME: 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA096601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA096601AD6CPH.txt index fee05b35741..f01fcd43853 100644 --- a/UFZ/MSBNK-UFZ-WANA096601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA096601AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Thiophanate-methyl CH$NAME: CID 3085 CH$NAME: N`-methoxycarbonyl-N-[2-[(N-methoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid diff --git a/UFZ/MSBNK-UFZ-WANA096603B085PH.txt b/UFZ/MSBNK-UFZ-WANA096603B085PH.txt index bec1ee6cae9..a5291a23f42 100644 --- a/UFZ/MSBNK-UFZ-WANA096603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA096603B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Thiophanate-methyl CH$NAME: CID 3085 CH$NAME: N`-methoxycarbonyl-N-[2-[(N-methoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid diff --git a/UFZ/MSBNK-UFZ-WANA096605070APH.txt b/UFZ/MSBNK-UFZ-WANA096605070APH.txt index 47d34b5098f..f8e9d51a367 100644 --- a/UFZ/MSBNK-UFZ-WANA096605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA096605070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Thiophanate-methyl CH$NAME: CID 3085 CH$NAME: N`-methoxycarbonyl-N-[2-[(N-methoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid diff --git a/UFZ/MSBNK-UFZ-WANA0966213166PH.txt b/UFZ/MSBNK-UFZ-WANA0966213166PH.txt index e620216927e..e9b9a7a8a6f 100644 --- a/UFZ/MSBNK-UFZ-WANA0966213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0966213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Thiophanate-methyl CH$NAME: CID 3085 CH$NAME: N`-methoxycarbonyl-N-[2-[(N-methoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid diff --git a/UFZ/MSBNK-UFZ-WANA0966237762PH.txt b/UFZ/MSBNK-UFZ-WANA0966237762PH.txt index 3a8ae92bc35..77f4922931a 100644 --- a/UFZ/MSBNK-UFZ-WANA0966237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0966237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Thiophanate-methyl CH$NAME: CID 3085 CH$NAME: N`-methoxycarbonyl-N-[2-[(N-methoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid diff --git a/UFZ/MSBNK-UFZ-WANA096625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA096625AF82PH.txt index ae7f43563d8..26c6572ba97 100644 --- a/UFZ/MSBNK-UFZ-WANA096625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA096625AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Thiophanate-methyl CH$NAME: CID 3085 CH$NAME: N`-methoxycarbonyl-N-[2-[(N-methoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid diff --git a/UFZ/MSBNK-UFZ-WANA098601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA098601AD6CPH.txt index 1149bd7fb5f..feb8cfb40ff 100644 --- a/UFZ/MSBNK-UFZ-WANA098601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA098601AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate CH$NAME: 2-(Thiocyanomethylthio)benzothiazole CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate diff --git a/UFZ/MSBNK-UFZ-WANA098603B085PH.txt b/UFZ/MSBNK-UFZ-WANA098603B085PH.txt index bdf41f2b5cb..e975f642f23 100644 --- a/UFZ/MSBNK-UFZ-WANA098603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA098603B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate CH$NAME: 2-(Thiocyanomethylthio)benzothiazole CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate diff --git a/UFZ/MSBNK-UFZ-WANA098605070APH.txt b/UFZ/MSBNK-UFZ-WANA098605070APH.txt index 1cfabf8c99c..f533addf2ad 100644 --- a/UFZ/MSBNK-UFZ-WANA098605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA098605070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate CH$NAME: 2-(Thiocyanomethylthio)benzothiazole CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate diff --git a/UFZ/MSBNK-UFZ-WANA098611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA098611C9CFPH.txt index 8c9e2d8b145..edac1aeeef9 100644 --- a/UFZ/MSBNK-UFZ-WANA098611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA098611C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate CH$NAME: 2-(Thiocyanomethylthio)benzothiazole CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate diff --git a/UFZ/MSBNK-UFZ-WANA098613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA098613D9F1PH.txt index 69ac66b8329..d36e5bac66f 100644 --- a/UFZ/MSBNK-UFZ-WANA098613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA098613D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate CH$NAME: 2-(Thiocyanomethylthio)benzothiazole CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate diff --git a/UFZ/MSBNK-UFZ-WANA0986155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0986155BE0PH.txt index 54afc09640c..702afd944da 100644 --- a/UFZ/MSBNK-UFZ-WANA0986155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0986155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate CH$NAME: 2-(Thiocyanomethylthio)benzothiazole CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate diff --git a/UFZ/MSBNK-UFZ-WANA0986213166PH.txt b/UFZ/MSBNK-UFZ-WANA0986213166PH.txt index 1e2dd499776..6e3d4338f4a 100644 --- a/UFZ/MSBNK-UFZ-WANA0986213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0986213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate CH$NAME: 2-(Thiocyanomethylthio)benzothiazole CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate diff --git a/UFZ/MSBNK-UFZ-WANA0986237762PH.txt b/UFZ/MSBNK-UFZ-WANA0986237762PH.txt index 4933ec32877..870fef7db3f 100644 --- a/UFZ/MSBNK-UFZ-WANA0986237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0986237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate CH$NAME: 2-(Thiocyanomethylthio)benzothiazole CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate diff --git a/UFZ/MSBNK-UFZ-WANA098625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA098625AF82PH.txt index 0db8b6bf7b5..3bb51f5c2da 100644 --- a/UFZ/MSBNK-UFZ-WANA098625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA098625AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate CH$NAME: 2-(Thiocyanomethylthio)benzothiazole CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate diff --git a/UFZ/MSBNK-UFZ-WANA098711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA098711C9CFPH.txt index 461409dea04..4da33ba9346 100644 --- a/UFZ/MSBNK-UFZ-WANA098711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA098711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: DCOIT CH$NAME: Kathon 930 CH$NAME: 4,5-dichloro-2-octyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA098713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA098713D9F1PH.txt index ba1d232ccbf..786cc4cb99b 100644 --- a/UFZ/MSBNK-UFZ-WANA098713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA098713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: DCOIT CH$NAME: Kathon 930 CH$NAME: 4,5-dichloro-2-octyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA0987155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0987155BE0PH.txt index 33aee47b16f..16266c0f19e 100644 --- a/UFZ/MSBNK-UFZ-WANA0987155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0987155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: DCOIT CH$NAME: Kathon 930 CH$NAME: 4,5-dichloro-2-octyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA0987213166PH.txt b/UFZ/MSBNK-UFZ-WANA0987213166PH.txt index 4df5f2607af..c6618a9095e 100644 --- a/UFZ/MSBNK-UFZ-WANA0987213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0987213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: DCOIT CH$NAME: Kathon 930 CH$NAME: 4,5-dichloro-2-octyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA0987237762PH.txt b/UFZ/MSBNK-UFZ-WANA0987237762PH.txt index 3510cee80ce..29c8134bd31 100644 --- a/UFZ/MSBNK-UFZ-WANA0987237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0987237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: DCOIT CH$NAME: Kathon 930 CH$NAME: 4,5-dichloro-2-octyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA098725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA098725AF82PH.txt index 440a121d005..32eab61ef22 100644 --- a/UFZ/MSBNK-UFZ-WANA098725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA098725AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: DCOIT CH$NAME: Kathon 930 CH$NAME: 4,5-dichloro-2-octyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA126801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA126801AD6CPH.txt index ed4fef50d6b..246415817d5 100644 --- a/UFZ/MSBNK-UFZ-WANA126801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA126801AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Isophorone CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA126803B085PH.txt b/UFZ/MSBNK-UFZ-WANA126803B085PH.txt index cc75ffe235f..d889c7127e9 100644 --- a/UFZ/MSBNK-UFZ-WANA126803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA126803B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Isophorone CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA126805070APH.txt b/UFZ/MSBNK-UFZ-WANA126805070APH.txt index c796d8c53ee..6fa3f08c9b7 100644 --- a/UFZ/MSBNK-UFZ-WANA126805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA126805070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Isophorone CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA126811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA126811C9CFPH.txt index 5fd002a5a78..4238d80eb18 100644 --- a/UFZ/MSBNK-UFZ-WANA126811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA126811C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Isophorone CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA126813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA126813D9F1PH.txt index e181f5bbfd5..5e9d6a05a6b 100644 --- a/UFZ/MSBNK-UFZ-WANA126813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA126813D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Isophorone CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA1268155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA1268155BE0PH.txt index dded5506f18..dadf52101a2 100644 --- a/UFZ/MSBNK-UFZ-WANA1268155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1268155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Isophorone CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA1268213166PH.txt b/UFZ/MSBNK-UFZ-WANA1268213166PH.txt index 4a74ba4c292..691baa2b1cb 100644 --- a/UFZ/MSBNK-UFZ-WANA1268213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1268213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Isophorone CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA1268237762PH.txt b/UFZ/MSBNK-UFZ-WANA1268237762PH.txt index ca2005d39ea..c04797bf116 100644 --- a/UFZ/MSBNK-UFZ-WANA1268237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1268237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Isophorone CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA126825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA126825AF82PH.txt index 1b9456f07da..89c540ff0ef 100644 --- a/UFZ/MSBNK-UFZ-WANA126825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA126825AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Isophorone CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA129001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA129001AD6CPH.txt index c0d4b9e70d9..2a7715626ae 100644 --- a/UFZ/MSBNK-UFZ-WANA129001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA129001AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Aniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H7N diff --git a/UFZ/MSBNK-UFZ-WANA129003B085PH.txt b/UFZ/MSBNK-UFZ-WANA129003B085PH.txt index ece8b2f2543..e869f49f699 100644 --- a/UFZ/MSBNK-UFZ-WANA129003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA129003B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Aniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H7N diff --git a/UFZ/MSBNK-UFZ-WANA129005070APH.txt b/UFZ/MSBNK-UFZ-WANA129005070APH.txt index 467cd0aa8b5..59893d59bd6 100644 --- a/UFZ/MSBNK-UFZ-WANA129005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA129005070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Aniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H7N diff --git a/UFZ/MSBNK-UFZ-WANA129011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA129011C9CFPH.txt index 74b759e7ee3..f6933058aa6 100644 --- a/UFZ/MSBNK-UFZ-WANA129011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA129011C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Aniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H7N diff --git a/UFZ/MSBNK-UFZ-WANA129013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA129013D9F1PH.txt index f81181f051c..0122f45bd58 100644 --- a/UFZ/MSBNK-UFZ-WANA129013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA129013D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Aniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H7N diff --git a/UFZ/MSBNK-UFZ-WANA1290155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA1290155BE0PH.txt index 6051a7813f5..41b05856279 100644 --- a/UFZ/MSBNK-UFZ-WANA1290155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1290155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Aniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H7N diff --git a/UFZ/MSBNK-UFZ-WANA1290213166PH.txt b/UFZ/MSBNK-UFZ-WANA1290213166PH.txt index 210ef84d2d1..3a3acb5268d 100644 --- a/UFZ/MSBNK-UFZ-WANA1290213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1290213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Aniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H7N diff --git a/UFZ/MSBNK-UFZ-WANA1290237762PH.txt b/UFZ/MSBNK-UFZ-WANA1290237762PH.txt index 3deb6469d6c..e07a7e0db95 100644 --- a/UFZ/MSBNK-UFZ-WANA1290237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1290237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Aniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H7N diff --git a/UFZ/MSBNK-UFZ-WANA129025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA129025AF82PH.txt index 46a61679c60..6cb89a03ff2 100644 --- a/UFZ/MSBNK-UFZ-WANA129025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA129025AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Aniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H7N diff --git a/UFZ/MSBNK-UFZ-WANA131701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA131701AD6CPH.txt index 9cffc4877ce..1c74ffaa4e9 100644 --- a/UFZ/MSBNK-UFZ-WANA131701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA131701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzidine CH$NAME: 4-(4-aminophenyl)aniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA131703B085PH.txt b/UFZ/MSBNK-UFZ-WANA131703B085PH.txt index 7b814e6cb2d..bae0d81ec05 100644 --- a/UFZ/MSBNK-UFZ-WANA131703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA131703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzidine CH$NAME: 4-(4-aminophenyl)aniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA131705070APH.txt b/UFZ/MSBNK-UFZ-WANA131705070APH.txt index 7ee091e575c..a570ad8a1d1 100644 --- a/UFZ/MSBNK-UFZ-WANA131705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA131705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzidine CH$NAME: 4-(4-aminophenyl)aniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA131711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA131711C9CFPH.txt index 44035816b9f..dbb6e9b5724 100644 --- a/UFZ/MSBNK-UFZ-WANA131711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA131711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzidine CH$NAME: 4-(4-aminophenyl)aniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA131713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA131713D9F1PH.txt index 22008222476..8f48fae0f09 100644 --- a/UFZ/MSBNK-UFZ-WANA131713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA131713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzidine CH$NAME: 4-(4-aminophenyl)aniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA1317155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA1317155BE0PH.txt index 6dd0bda4a88..b0befeb5fdb 100644 --- a/UFZ/MSBNK-UFZ-WANA1317155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1317155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzidine CH$NAME: 4-(4-aminophenyl)aniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA1317213166PH.txt b/UFZ/MSBNK-UFZ-WANA1317213166PH.txt index 81fc5105fa3..63e48c2b644 100644 --- a/UFZ/MSBNK-UFZ-WANA1317213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1317213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzidine CH$NAME: 4-(4-aminophenyl)aniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA1317237762PH.txt b/UFZ/MSBNK-UFZ-WANA1317237762PH.txt index 268ad4d9604..c9ddfb63f41 100644 --- a/UFZ/MSBNK-UFZ-WANA1317237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1317237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzidine CH$NAME: 4-(4-aminophenyl)aniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA131725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA131725AF82PH.txt index 21a84db0f52..82da158e579 100644 --- a/UFZ/MSBNK-UFZ-WANA131725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA131725AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzidine CH$NAME: 4-(4-aminophenyl)aniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA132101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA132101AD6CPH.txt index 4bd48df7c13..5229cd8c7ed 100644 --- a/UFZ/MSBNK-UFZ-WANA132101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA132101AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 1-Naphthylamine CH$NAME: naphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA132103B085PH.txt b/UFZ/MSBNK-UFZ-WANA132103B085PH.txt index 05e91d973ac..ea1a3ebdce6 100644 --- a/UFZ/MSBNK-UFZ-WANA132103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA132103B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 1-Naphthylamine CH$NAME: naphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA132105070APH.txt b/UFZ/MSBNK-UFZ-WANA132105070APH.txt index 23f7cf08d49..8898925d283 100644 --- a/UFZ/MSBNK-UFZ-WANA132105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA132105070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 1-Naphthylamine CH$NAME: naphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA132111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA132111C9CFPH.txt index ccd94d40b78..c0e933c5d54 100644 --- a/UFZ/MSBNK-UFZ-WANA132111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA132111C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 1-Naphthylamine CH$NAME: naphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA132113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA132113D9F1PH.txt index 99730faec8c..a39b87831e2 100644 --- a/UFZ/MSBNK-UFZ-WANA132113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA132113D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 1-Naphthylamine CH$NAME: naphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA1321155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA1321155BE0PH.txt index 86198ca8fa4..990f2a4a600 100644 --- a/UFZ/MSBNK-UFZ-WANA1321155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1321155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 1-Naphthylamine CH$NAME: naphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA1321213166PH.txt b/UFZ/MSBNK-UFZ-WANA1321213166PH.txt index 045e4f5391a..87b24de4d06 100644 --- a/UFZ/MSBNK-UFZ-WANA1321213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1321213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 1-Naphthylamine CH$NAME: naphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA1321237762PH.txt b/UFZ/MSBNK-UFZ-WANA1321237762PH.txt index 47b49275bb4..439e68a3f4f 100644 --- a/UFZ/MSBNK-UFZ-WANA1321237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1321237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 1-Naphthylamine CH$NAME: naphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA132125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA132125AF82PH.txt index 6351c9efdd8..2d4a1946bcc 100644 --- a/UFZ/MSBNK-UFZ-WANA132125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA132125AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 1-Naphthylamine CH$NAME: naphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA139101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA139101AD6CPH.txt index 115cc984151..a149ca644f0 100644 --- a/UFZ/MSBNK-UFZ-WANA139101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA139101AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx) CH$NAME: Meiqx CH$NAME: 3,8-dimethylimidazo[4,5-f]quinoxalin-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA139103B085PH.txt b/UFZ/MSBNK-UFZ-WANA139103B085PH.txt index 51e8b338de9..74650cdb675 100644 --- a/UFZ/MSBNK-UFZ-WANA139103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA139103B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx) CH$NAME: Meiqx CH$NAME: 3,8-dimethylimidazo[4,5-f]quinoxalin-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA139105070APH.txt b/UFZ/MSBNK-UFZ-WANA139105070APH.txt index ccacc30797a..42d5c1e287b 100644 --- a/UFZ/MSBNK-UFZ-WANA139105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA139105070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx) CH$NAME: Meiqx CH$NAME: 3,8-dimethylimidazo[4,5-f]quinoxalin-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA1391213166PH.txt b/UFZ/MSBNK-UFZ-WANA1391213166PH.txt index 251a5466d23..5bac7191e29 100644 --- a/UFZ/MSBNK-UFZ-WANA1391213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1391213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx) CH$NAME: Meiqx CH$NAME: 3,8-dimethylimidazo[4,5-f]quinoxalin-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA1391237762PH.txt b/UFZ/MSBNK-UFZ-WANA1391237762PH.txt index ee095e6ce57..689efd5966f 100644 --- a/UFZ/MSBNK-UFZ-WANA1391237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1391237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx) CH$NAME: Meiqx CH$NAME: 3,8-dimethylimidazo[4,5-f]quinoxalin-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA139125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA139125AF82PH.txt index 7e2f9e0f420..cab952dfe7d 100644 --- a/UFZ/MSBNK-UFZ-WANA139125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA139125AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx) CH$NAME: Meiqx CH$NAME: 3,8-dimethylimidazo[4,5-f]quinoxalin-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA139301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA139301AD6CPH.txt index d48de07ece5..c59b04798e6 100644 --- a/UFZ/MSBNK-UFZ-WANA139301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA139301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP) CH$NAME: 2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine CH$NAME: 1-methyl-6-phenylimidazo[4,5-b]pyridin-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA139303B085PH.txt b/UFZ/MSBNK-UFZ-WANA139303B085PH.txt index acfb0c1d6cf..4665915ca7e 100644 --- a/UFZ/MSBNK-UFZ-WANA139303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA139303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP) CH$NAME: 2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine CH$NAME: 1-methyl-6-phenylimidazo[4,5-b]pyridin-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA139305070APH.txt b/UFZ/MSBNK-UFZ-WANA139305070APH.txt index 9a648444dc0..0eb1f6c05ee 100644 --- a/UFZ/MSBNK-UFZ-WANA139305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA139305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP) CH$NAME: 2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine CH$NAME: 1-methyl-6-phenylimidazo[4,5-b]pyridin-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA212401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA212401AD6CPH.txt index 76b84549caa..dac9353fde5 100644 --- a/UFZ/MSBNK-UFZ-WANA212401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA212401AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metobromuron CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212403B085PH.txt b/UFZ/MSBNK-UFZ-WANA212403B085PH.txt index 4bbcea73884..6f8d61c3958 100644 --- a/UFZ/MSBNK-UFZ-WANA212403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA212403B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metobromuron CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212405070APH.txt b/UFZ/MSBNK-UFZ-WANA212405070APH.txt index 59a5d18df3a..dc584385ff9 100644 --- a/UFZ/MSBNK-UFZ-WANA212405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA212405070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metobromuron CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA212411C9CFPH.txt index 9a091149c9b..9d85bb3b863 100644 --- a/UFZ/MSBNK-UFZ-WANA212411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA212411C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metobromuron CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA212413D9F1PH.txt index 9563892f07f..e931fcad3b3 100644 --- a/UFZ/MSBNK-UFZ-WANA212413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA212413D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metobromuron CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2124155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2124155BE0PH.txt index b723cef7fcf..732783f3641 100644 --- a/UFZ/MSBNK-UFZ-WANA2124155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2124155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metobromuron CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2124213166PH.txt b/UFZ/MSBNK-UFZ-WANA2124213166PH.txt index 210abff5642..0835d3eb968 100644 --- a/UFZ/MSBNK-UFZ-WANA2124213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2124213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metobromuron CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2124237762PH.txt b/UFZ/MSBNK-UFZ-WANA2124237762PH.txt index 15d201affe1..bd4a7e2eb1a 100644 --- a/UFZ/MSBNK-UFZ-WANA2124237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2124237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metobromuron CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA212425AF82PH.txt index 002f411b77a..15ebfe3e528 100644 --- a/UFZ/MSBNK-UFZ-WANA212425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA212425AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metobromuron CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA212601AD6CPH.txt index d321bc81c5c..e41286da37f 100644 --- a/UFZ/MSBNK-UFZ-WANA212601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA212601AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenofibrate CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212603B085PH.txt b/UFZ/MSBNK-UFZ-WANA212603B085PH.txt index 2f066a3f7b6..bf59998e1bd 100644 --- a/UFZ/MSBNK-UFZ-WANA212603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA212603B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenofibrate CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212605070APH.txt b/UFZ/MSBNK-UFZ-WANA212605070APH.txt index 578f2958181..2dc3a8dc1ad 100644 --- a/UFZ/MSBNK-UFZ-WANA212605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA212605070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenofibrate CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA212611C9CFPH.txt index 5b1085f84cb..369b9bf3102 100644 --- a/UFZ/MSBNK-UFZ-WANA212611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA212611C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenofibrate CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA212613D9F1PH.txt index a8e526e31ae..61df5bdd6b5 100644 --- a/UFZ/MSBNK-UFZ-WANA212613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA212613D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenofibrate CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2126155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2126155BE0PH.txt index 7456701d6c5..67e15982728 100644 --- a/UFZ/MSBNK-UFZ-WANA2126155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2126155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenofibrate CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2126213166PH.txt b/UFZ/MSBNK-UFZ-WANA2126213166PH.txt index 39b80f9c11f..0355292e450 100644 --- a/UFZ/MSBNK-UFZ-WANA2126213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2126213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenofibrate CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2126237762PH.txt b/UFZ/MSBNK-UFZ-WANA2126237762PH.txt index 3f887f5ec25..8b303a8c955 100644 --- a/UFZ/MSBNK-UFZ-WANA2126237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2126237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenofibrate CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA212625AF82PH.txt index 87b98cbdbd2..d694da18d4d 100644 --- a/UFZ/MSBNK-UFZ-WANA212625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA212625AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenofibrate CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA212701AD6CPH.txt index 3b322469890..d75692a524f 100644 --- a/UFZ/MSBNK-UFZ-WANA212701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA212701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metconazole CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212703B085PH.txt b/UFZ/MSBNK-UFZ-WANA212703B085PH.txt index a66a972c5c5..304b4754d2e 100644 --- a/UFZ/MSBNK-UFZ-WANA212703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA212703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metconazole CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212705070APH.txt b/UFZ/MSBNK-UFZ-WANA212705070APH.txt index 5466601a3d1..6460cb3d1d9 100644 --- a/UFZ/MSBNK-UFZ-WANA212705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA212705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metconazole CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA212711C9CFPH.txt index 1a7209af585..331b2d45128 100644 --- a/UFZ/MSBNK-UFZ-WANA212711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA212711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metconazole CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA212713D9F1PH.txt index 282827f1c4c..fb5bd86436c 100644 --- a/UFZ/MSBNK-UFZ-WANA212713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA212713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metconazole CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2127155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2127155BE0PH.txt index c7e24758816..73555045bb0 100644 --- a/UFZ/MSBNK-UFZ-WANA2127155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2127155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metconazole CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA214801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA214801AD6CPH.txt index 9c8809ec3c1..908729059de 100644 --- a/UFZ/MSBNK-UFZ-WANA214801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA214801AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Celecoxib CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA214803B085PH.txt b/UFZ/MSBNK-UFZ-WANA214803B085PH.txt index ab4a20ca126..4acca5a8f79 100644 --- a/UFZ/MSBNK-UFZ-WANA214803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA214803B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Celecoxib CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA214805070APH.txt b/UFZ/MSBNK-UFZ-WANA214805070APH.txt index c4a2aab4022..96432b9217d 100644 --- a/UFZ/MSBNK-UFZ-WANA214805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA214805070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Celecoxib CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA214811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA214811C9CFPH.txt index e89014f2035..043d3c43675 100644 --- a/UFZ/MSBNK-UFZ-WANA214811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA214811C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Celecoxib CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA214813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA214813D9F1PH.txt index f8f90dc6f74..434f1b35419 100644 --- a/UFZ/MSBNK-UFZ-WANA214813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA214813D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Celecoxib CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2148155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2148155BE0PH.txt index eb4ecacdf90..25b3f4de082 100644 --- a/UFZ/MSBNK-UFZ-WANA2148155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2148155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Celecoxib CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2148213166PH.txt b/UFZ/MSBNK-UFZ-WANA2148213166PH.txt index beb43d6b130..d4f8f53d662 100644 --- a/UFZ/MSBNK-UFZ-WANA2148213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2148213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Celecoxib CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2148237762PH.txt b/UFZ/MSBNK-UFZ-WANA2148237762PH.txt index 9f4d6093277..08372124328 100644 --- a/UFZ/MSBNK-UFZ-WANA2148237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2148237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Celecoxib CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA214825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA214825AF82PH.txt index 6b1035ec589..53cd1c9fddd 100644 --- a/UFZ/MSBNK-UFZ-WANA214825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA214825AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Celecoxib CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA214901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA214901AD6CPH.txt index e4c8f2af8d8..3bc1360de03 100644 --- a/UFZ/MSBNK-UFZ-WANA214901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA214901AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Domperidone CH$NAME: 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA214903B085PH.txt b/UFZ/MSBNK-UFZ-WANA214903B085PH.txt index 83378a0c5cf..a069eed5f80 100644 --- a/UFZ/MSBNK-UFZ-WANA214903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA214903B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Domperidone CH$NAME: 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA214905070APH.txt b/UFZ/MSBNK-UFZ-WANA214905070APH.txt index d9a2a56801d..4096953e270 100644 --- a/UFZ/MSBNK-UFZ-WANA214905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA214905070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Domperidone CH$NAME: 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2149213166PH.txt b/UFZ/MSBNK-UFZ-WANA2149213166PH.txt index ebfe5b14597..a124b9abf99 100644 --- a/UFZ/MSBNK-UFZ-WANA2149213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2149213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Domperidone CH$NAME: 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2149237762PH.txt b/UFZ/MSBNK-UFZ-WANA2149237762PH.txt index 002cba27179..a083eb1c0c7 100644 --- a/UFZ/MSBNK-UFZ-WANA2149237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2149237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Domperidone CH$NAME: 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA214925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA214925AF82PH.txt index 9143e0317b9..9942bc76d56 100644 --- a/UFZ/MSBNK-UFZ-WANA214925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA214925AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Domperidone CH$NAME: 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA215001AD6CPH.txt index 273475316a4..ef8e5ea1401 100644 --- a/UFZ/MSBNK-UFZ-WANA215001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA215001AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Efavirenz CH$NAME: 6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one CH$NAME: 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one diff --git a/UFZ/MSBNK-UFZ-WANA215003B085PH.txt b/UFZ/MSBNK-UFZ-WANA215003B085PH.txt index 5917cf752d5..4bb8585521a 100644 --- a/UFZ/MSBNK-UFZ-WANA215003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA215003B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Efavirenz CH$NAME: 6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one CH$NAME: 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one diff --git a/UFZ/MSBNK-UFZ-WANA215005070APH.txt b/UFZ/MSBNK-UFZ-WANA215005070APH.txt index 74b4c1a63b3..a986b923cb0 100644 --- a/UFZ/MSBNK-UFZ-WANA215005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA215005070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Efavirenz CH$NAME: 6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one CH$NAME: 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one diff --git a/UFZ/MSBNK-UFZ-WANA2150213166PH.txt b/UFZ/MSBNK-UFZ-WANA2150213166PH.txt index 02cc402bce6..46715f6f28e 100644 --- a/UFZ/MSBNK-UFZ-WANA2150213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2150213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Efavirenz CH$NAME: 6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one CH$NAME: 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one diff --git a/UFZ/MSBNK-UFZ-WANA2150237762PH.txt b/UFZ/MSBNK-UFZ-WANA2150237762PH.txt index 7b21537e87d..e7c28aea2d9 100644 --- a/UFZ/MSBNK-UFZ-WANA2150237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2150237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Efavirenz CH$NAME: 6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one CH$NAME: 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one diff --git a/UFZ/MSBNK-UFZ-WANA215025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA215025AF82PH.txt index 5bfad170e22..90218148c82 100644 --- a/UFZ/MSBNK-UFZ-WANA215025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA215025AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Efavirenz CH$NAME: 6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one CH$NAME: 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one diff --git a/UFZ/MSBNK-UFZ-WANA215101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA215101AD6CPH.txt index 4222beb149f..ad93a00286f 100644 --- a/UFZ/MSBNK-UFZ-WANA215101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA215101AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluvoxamine CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215103B085PH.txt b/UFZ/MSBNK-UFZ-WANA215103B085PH.txt index be0e14c927e..23cae78dc44 100644 --- a/UFZ/MSBNK-UFZ-WANA215103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA215103B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluvoxamine CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215105070APH.txt b/UFZ/MSBNK-UFZ-WANA215105070APH.txt index 156d7b153de..68c46d1fab3 100644 --- a/UFZ/MSBNK-UFZ-WANA215105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA215105070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluvoxamine CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA215111C9CFPH.txt index 696fad1a1ce..f5b35169ff5 100644 --- a/UFZ/MSBNK-UFZ-WANA215111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA215111C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluvoxamine CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA215113D9F1PH.txt index 785692e9fd9..50e8c5122c4 100644 --- a/UFZ/MSBNK-UFZ-WANA215113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA215113D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluvoxamine CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2151155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2151155BE0PH.txt index 405716d59fb..df4cd492298 100644 --- a/UFZ/MSBNK-UFZ-WANA2151155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2151155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluvoxamine CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2151213166PH.txt b/UFZ/MSBNK-UFZ-WANA2151213166PH.txt index a0964dc9748..71c748508ab 100644 --- a/UFZ/MSBNK-UFZ-WANA2151213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2151213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluvoxamine CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2151237762PH.txt b/UFZ/MSBNK-UFZ-WANA2151237762PH.txt index 303e7feb26e..36d6a3bb748 100644 --- a/UFZ/MSBNK-UFZ-WANA2151237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2151237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluvoxamine CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA215125AF82PH.txt index f304840dc24..982c027799a 100644 --- a/UFZ/MSBNK-UFZ-WANA215125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA215125AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluvoxamine CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA215201AD6CPH.txt index e69f23bd300..f3f97144606 100644 --- a/UFZ/MSBNK-UFZ-WANA215201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA215201AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Hydroxychloroquine CH$NAME: 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215203B085PH.txt b/UFZ/MSBNK-UFZ-WANA215203B085PH.txt index b9514732002..5c74e0be7c5 100644 --- a/UFZ/MSBNK-UFZ-WANA215203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA215203B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Hydroxychloroquine CH$NAME: 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215205070APH.txt b/UFZ/MSBNK-UFZ-WANA215205070APH.txt index 08ced64ed58..2a130f6274d 100644 --- a/UFZ/MSBNK-UFZ-WANA215205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA215205070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Hydroxychloroquine CH$NAME: 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA215401AD6CPH.txt index 2e3f467d60d..276f02b2ea1 100644 --- a/UFZ/MSBNK-UFZ-WANA215401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA215401AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: L-Thyroxine CH$NAME: Levothyroxine CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid diff --git a/UFZ/MSBNK-UFZ-WANA215403B085PH.txt b/UFZ/MSBNK-UFZ-WANA215403B085PH.txt index aa898c42f99..dd5e019cc62 100644 --- a/UFZ/MSBNK-UFZ-WANA215403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA215403B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: L-Thyroxine CH$NAME: Levothyroxine CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid diff --git a/UFZ/MSBNK-UFZ-WANA215405070APH.txt b/UFZ/MSBNK-UFZ-WANA215405070APH.txt index a87705cc0b0..09d0c6cbe46 100644 --- a/UFZ/MSBNK-UFZ-WANA215405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA215405070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: L-Thyroxine CH$NAME: Levothyroxine CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid diff --git a/UFZ/MSBNK-UFZ-WANA215411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA215411C9CFPH.txt index 8dfcdc83058..3a36e23d9c0 100644 --- a/UFZ/MSBNK-UFZ-WANA215411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA215411C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: L-Thyroxine CH$NAME: Levothyroxine CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid diff --git a/UFZ/MSBNK-UFZ-WANA215413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA215413D9F1PH.txt index 7447756aa7a..24c7cbef5f5 100644 --- a/UFZ/MSBNK-UFZ-WANA215413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA215413D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: L-Thyroxine CH$NAME: Levothyroxine CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid diff --git a/UFZ/MSBNK-UFZ-WANA2154155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2154155BE0PH.txt index 3ac388e8112..c6832b5e01f 100644 --- a/UFZ/MSBNK-UFZ-WANA2154155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2154155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: L-Thyroxine CH$NAME: Levothyroxine CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid diff --git a/UFZ/MSBNK-UFZ-WANA2154213166PH.txt b/UFZ/MSBNK-UFZ-WANA2154213166PH.txt index 3be87474bb8..07963e070a8 100644 --- a/UFZ/MSBNK-UFZ-WANA2154213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2154213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: L-Thyroxine CH$NAME: Levothyroxine CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid diff --git a/UFZ/MSBNK-UFZ-WANA2154237762PH.txt b/UFZ/MSBNK-UFZ-WANA2154237762PH.txt index ec4c88bd36a..cf410dc9b86 100644 --- a/UFZ/MSBNK-UFZ-WANA2154237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2154237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: L-Thyroxine CH$NAME: Levothyroxine CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid diff --git a/UFZ/MSBNK-UFZ-WANA2155213166PH.txt b/UFZ/MSBNK-UFZ-WANA2155213166PH.txt index 08950b2044f..378aa8e8276 100644 --- a/UFZ/MSBNK-UFZ-WANA2155213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2155213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Losartan CH$NAME: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2155237762PH.txt b/UFZ/MSBNK-UFZ-WANA2155237762PH.txt index 3d5be505f7e..09c750db7ce 100644 --- a/UFZ/MSBNK-UFZ-WANA2155237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2155237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Losartan CH$NAME: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA215525AF82PH.txt index fad5c2e1693..c167779b9f7 100644 --- a/UFZ/MSBNK-UFZ-WANA215525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA215525AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Losartan CH$NAME: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215703B085PH.txt b/UFZ/MSBNK-UFZ-WANA215703B085PH.txt index 5e03cdd919e..4f733249fca 100644 --- a/UFZ/MSBNK-UFZ-WANA215703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA215703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Montelukast CH$NAME: cis-Montelukast CH$NAME: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA215711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA215711C9CFPH.txt index de94c854ed7..9d878b9a323 100644 --- a/UFZ/MSBNK-UFZ-WANA215711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA215711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Montelukast CH$NAME: cis-Montelukast CH$NAME: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA215713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA215713D9F1PH.txt index 509a0096431..acea4f787c1 100644 --- a/UFZ/MSBNK-UFZ-WANA215713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA215713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Montelukast CH$NAME: cis-Montelukast CH$NAME: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA2157155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2157155BE0PH.txt index 42e4c91270d..ac14bcd59d7 100644 --- a/UFZ/MSBNK-UFZ-WANA2157155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2157155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Montelukast CH$NAME: cis-Montelukast CH$NAME: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA2157213166PH.txt b/UFZ/MSBNK-UFZ-WANA2157213166PH.txt index 555f97f96ce..021767d39be 100644 --- a/UFZ/MSBNK-UFZ-WANA2157213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2157213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Montelukast CH$NAME: cis-Montelukast CH$NAME: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA2157237762PH.txt b/UFZ/MSBNK-UFZ-WANA2157237762PH.txt index 11725e405e5..8b70c55b232 100644 --- a/UFZ/MSBNK-UFZ-WANA2157237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2157237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Montelukast CH$NAME: cis-Montelukast CH$NAME: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA215911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA215911C9CFPH.txt index 5e274c7631c..530baa8bd48 100644 --- a/UFZ/MSBNK-UFZ-WANA215911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA215911C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ondansetron CH$NAME: 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA215913D9F1PH.txt index ecebfc93279..7d9260c8624 100644 --- a/UFZ/MSBNK-UFZ-WANA215913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA215913D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ondansetron CH$NAME: 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2159155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2159155BE0PH.txt index 14d1b38b5e7..b56b6e57e5b 100644 --- a/UFZ/MSBNK-UFZ-WANA2159155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2159155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ondansetron CH$NAME: 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2159213166PH.txt b/UFZ/MSBNK-UFZ-WANA2159213166PH.txt index 59cca4c132b..2354803e745 100644 --- a/UFZ/MSBNK-UFZ-WANA2159213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2159213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ondansetron CH$NAME: 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2159237762PH.txt b/UFZ/MSBNK-UFZ-WANA2159237762PH.txt index 12f110e5785..472c9164f8a 100644 --- a/UFZ/MSBNK-UFZ-WANA2159237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2159237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ondansetron CH$NAME: 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA215925AF82PH.txt index 981b7dc8dc3..bef0a26e738 100644 --- a/UFZ/MSBNK-UFZ-WANA215925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA215925AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ondansetron CH$NAME: 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA216001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA216001AD6CPH.txt index 7089e83e8ff..5012ca02562 100644 --- a/UFZ/MSBNK-UFZ-WANA216001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA216001AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pioglitazone CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA216003B085PH.txt b/UFZ/MSBNK-UFZ-WANA216003B085PH.txt index 18720e51753..d3b8d818344 100644 --- a/UFZ/MSBNK-UFZ-WANA216003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA216003B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pioglitazone CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA216005070APH.txt b/UFZ/MSBNK-UFZ-WANA216005070APH.txt index a416d2ba49f..1111763d004 100644 --- a/UFZ/MSBNK-UFZ-WANA216005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA216005070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pioglitazone CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA216011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA216011C9CFPH.txt index b89d9240198..efdf27246fa 100644 --- a/UFZ/MSBNK-UFZ-WANA216011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA216011C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pioglitazone CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA216013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA216013D9F1PH.txt index 8ddf32271a4..7ee2d73b87a 100644 --- a/UFZ/MSBNK-UFZ-WANA216013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA216013D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pioglitazone CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2160155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2160155BE0PH.txt index c97905f0f08..b41bbdcee25 100644 --- a/UFZ/MSBNK-UFZ-WANA2160155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2160155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pioglitazone CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2160213166PH.txt b/UFZ/MSBNK-UFZ-WANA2160213166PH.txt index 01beefac70d..59b608a951f 100644 --- a/UFZ/MSBNK-UFZ-WANA2160213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2160213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pioglitazone CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2160237762PH.txt b/UFZ/MSBNK-UFZ-WANA2160237762PH.txt index a659523d1d0..68775eb65c1 100644 --- a/UFZ/MSBNK-UFZ-WANA2160237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2160237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pioglitazone CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA216025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA216025AF82PH.txt index c6d49083910..0c6d8ac1f93 100644 --- a/UFZ/MSBNK-UFZ-WANA216025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA216025AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pioglitazone CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2166213166PH.txt b/UFZ/MSBNK-UFZ-WANA2166213166PH.txt index 6c6d24becfe..112ad30820c 100644 --- a/UFZ/MSBNK-UFZ-WANA2166213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2166213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ziprasidone CH$NAME: 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2166237762PH.txt b/UFZ/MSBNK-UFZ-WANA2166237762PH.txt index 4ad25e58929..4f5ecdc4134 100644 --- a/UFZ/MSBNK-UFZ-WANA2166237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2166237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ziprasidone CH$NAME: 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA216625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA216625AF82PH.txt index f07177244cc..cc83bc53650 100644 --- a/UFZ/MSBNK-UFZ-WANA216625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA216625AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ziprasidone CH$NAME: 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA216701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA216701AD6CPH.txt index 7cb2f64cfa5..1beb60292b9 100644 --- a/UFZ/MSBNK-UFZ-WANA216701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA216701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amoxicillin CH$NAME: (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA216703B085PH.txt b/UFZ/MSBNK-UFZ-WANA216703B085PH.txt index df583f686cd..95f48d3c26b 100644 --- a/UFZ/MSBNK-UFZ-WANA216703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA216703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amoxicillin CH$NAME: (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA216705070APH.txt b/UFZ/MSBNK-UFZ-WANA216705070APH.txt index 0d3af3a75c0..15d0f3e9fcb 100644 --- a/UFZ/MSBNK-UFZ-WANA216705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA216705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amoxicillin CH$NAME: (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2167213166PH.txt b/UFZ/MSBNK-UFZ-WANA2167213166PH.txt index 8a802c3dcbd..500197761fa 100644 --- a/UFZ/MSBNK-UFZ-WANA2167213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2167213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amoxicillin CH$NAME: (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2167237762PH.txt b/UFZ/MSBNK-UFZ-WANA2167237762PH.txt index 04971d49d49..a205a45def3 100644 --- a/UFZ/MSBNK-UFZ-WANA2167237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2167237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amoxicillin CH$NAME: (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA216725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA216725AF82PH.txt index 2e0d7aefc3d..9b3e0c4926c 100644 --- a/UFZ/MSBNK-UFZ-WANA216725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA216725AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amoxicillin CH$NAME: (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA219301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA219301AD6CPH.txt index 91550833cbc..7c914568a08 100644 --- a/UFZ/MSBNK-UFZ-WANA219301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA219301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Aldosterone CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA219303B085PH.txt b/UFZ/MSBNK-UFZ-WANA219303B085PH.txt index 5df259f3980..6f68fefca33 100644 --- a/UFZ/MSBNK-UFZ-WANA219303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA219303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Aldosterone CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA219305070APH.txt b/UFZ/MSBNK-UFZ-WANA219305070APH.txt index 8cf5407d249..a91bc2cbbda 100644 --- a/UFZ/MSBNK-UFZ-WANA219305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA219305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Aldosterone CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA219311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA219311C9CFPH.txt index 638c9388549..6b3ed332464 100644 --- a/UFZ/MSBNK-UFZ-WANA219311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA219311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Aldosterone CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA219313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA219313D9F1PH.txt index 68e55ddd056..3c46f4b010d 100644 --- a/UFZ/MSBNK-UFZ-WANA219313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA219313D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Aldosterone CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2193155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2193155BE0PH.txt index dc6d56e8a0c..b721039fbcb 100644 --- a/UFZ/MSBNK-UFZ-WANA2193155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2193155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Aldosterone CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2193213166PH.txt b/UFZ/MSBNK-UFZ-WANA2193213166PH.txt index 6ab877533c8..13c47d5c852 100644 --- a/UFZ/MSBNK-UFZ-WANA2193213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2193213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Aldosterone CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2193237762PH.txt b/UFZ/MSBNK-UFZ-WANA2193237762PH.txt index b4c62c51ecf..6ee83658219 100644 --- a/UFZ/MSBNK-UFZ-WANA2193237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2193237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Aldosterone CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA219325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA219325AF82PH.txt index 556b9e2a982..98bfde022ca 100644 --- a/UFZ/MSBNK-UFZ-WANA219325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA219325AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Aldosterone CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA219511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA219511C9CFPH.txt index 0b31f21d2db..7279f4b3f06 100644 --- a/UFZ/MSBNK-UFZ-WANA219511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA219511C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Paramethasone CH$NAME: (6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA219513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA219513D9F1PH.txt index 7b298d3e8d2..9a694f22340 100644 --- a/UFZ/MSBNK-UFZ-WANA219513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA219513D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Paramethasone CH$NAME: (6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2195155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2195155BE0PH.txt index 439ab6e6ac6..c0561e74bb0 100644 --- a/UFZ/MSBNK-UFZ-WANA2195155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2195155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Paramethasone CH$NAME: (6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA220401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA220401AD6CPH.txt index a229d86cd03..7187e2a93d7 100644 --- a/UFZ/MSBNK-UFZ-WANA220401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA220401AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Terbinafine CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA220403B085PH.txt b/UFZ/MSBNK-UFZ-WANA220403B085PH.txt index fca2cccd9cb..f06654b1a31 100644 --- a/UFZ/MSBNK-UFZ-WANA220403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA220403B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Terbinafine CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA220405070APH.txt b/UFZ/MSBNK-UFZ-WANA220405070APH.txt index e9470baf722..702ab604605 100644 --- a/UFZ/MSBNK-UFZ-WANA220405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA220405070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Terbinafine CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA220411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA220411C9CFPH.txt index 97627dd5b61..3534218809f 100644 --- a/UFZ/MSBNK-UFZ-WANA220411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA220411C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Terbinafine CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA220413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA220413D9F1PH.txt index bc4720e85c6..0c71e563395 100644 --- a/UFZ/MSBNK-UFZ-WANA220413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA220413D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Terbinafine CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2204155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2204155BE0PH.txt index 9af013dd9f3..87654fb8e57 100644 --- a/UFZ/MSBNK-UFZ-WANA2204155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2204155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Terbinafine CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2204213166PH.txt b/UFZ/MSBNK-UFZ-WANA2204213166PH.txt index 611b9b5c4fd..424e87482d3 100644 --- a/UFZ/MSBNK-UFZ-WANA2204213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2204213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Terbinafine CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2204237762PH.txt b/UFZ/MSBNK-UFZ-WANA2204237762PH.txt index 7dc881b5a44..ee5189a2e2b 100644 --- a/UFZ/MSBNK-UFZ-WANA2204237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2204237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Terbinafine CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA220425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA220425AF82PH.txt index 9b88f6b3a7d..ac6fd04af14 100644 --- a/UFZ/MSBNK-UFZ-WANA220425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA220425AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Terbinafine CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA220501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA220501AD6CPH.txt index 7f3108ed4ba..8f7c9637987 100644 --- a/UFZ/MSBNK-UFZ-WANA220501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA220501AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clopidogrel CH$NAME: Methyl 2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl)acetate CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate diff --git a/UFZ/MSBNK-UFZ-WANA220503B085PH.txt b/UFZ/MSBNK-UFZ-WANA220503B085PH.txt index 22b2ac5de45..f3270f7108f 100644 --- a/UFZ/MSBNK-UFZ-WANA220503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA220503B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clopidogrel CH$NAME: Methyl 2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl)acetate CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate diff --git a/UFZ/MSBNK-UFZ-WANA220505070APH.txt b/UFZ/MSBNK-UFZ-WANA220505070APH.txt index e6bba18928a..ee84ffc04ab 100644 --- a/UFZ/MSBNK-UFZ-WANA220505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA220505070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clopidogrel CH$NAME: Methyl 2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl)acetate CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate diff --git a/UFZ/MSBNK-UFZ-WANA220511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA220511C9CFPH.txt index d59212436c6..c79c08f81a0 100644 --- a/UFZ/MSBNK-UFZ-WANA220511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA220511C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clopidogrel CH$NAME: Methyl 2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl)acetate CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate diff --git a/UFZ/MSBNK-UFZ-WANA220513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA220513D9F1PH.txt index 66001713028..5f766fc2908 100644 --- a/UFZ/MSBNK-UFZ-WANA220513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA220513D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clopidogrel CH$NAME: Methyl 2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl)acetate CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate diff --git a/UFZ/MSBNK-UFZ-WANA2205155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2205155BE0PH.txt index 85cfd33dd8a..1672464cf9d 100644 --- a/UFZ/MSBNK-UFZ-WANA2205155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2205155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clopidogrel CH$NAME: Methyl 2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl)acetate CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate diff --git a/UFZ/MSBNK-UFZ-WANA2205213166PH.txt b/UFZ/MSBNK-UFZ-WANA2205213166PH.txt index bc87f73a851..e21dce9459c 100644 --- a/UFZ/MSBNK-UFZ-WANA2205213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2205213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clopidogrel CH$NAME: Plavix CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate diff --git a/UFZ/MSBNK-UFZ-WANA2205237762PH.txt b/UFZ/MSBNK-UFZ-WANA2205237762PH.txt index c7552a7c0fe..3ec15ce0ae9 100644 --- a/UFZ/MSBNK-UFZ-WANA2205237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2205237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clopidogrel CH$NAME: Plavix CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate diff --git a/UFZ/MSBNK-UFZ-WANA220525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA220525AF82PH.txt index b54ebceb95b..e45c6655303 100644 --- a/UFZ/MSBNK-UFZ-WANA220525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA220525AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clopidogrel CH$NAME: Plavix CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate diff --git a/UFZ/MSBNK-UFZ-WANA220601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA220601AD6CPH.txt index c4a7c5d76ef..c7357ae6a1e 100644 --- a/UFZ/MSBNK-UFZ-WANA220601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA220601AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clozapine CH$NAME: 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA220603B085PH.txt b/UFZ/MSBNK-UFZ-WANA220603B085PH.txt index d98e71139ef..76ab063f0ef 100644 --- a/UFZ/MSBNK-UFZ-WANA220603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA220603B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clozapine CH$NAME: 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA220605070APH.txt b/UFZ/MSBNK-UFZ-WANA220605070APH.txt index 0345c3d8aa6..08ce9ac2f53 100644 --- a/UFZ/MSBNK-UFZ-WANA220605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA220605070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clozapine CH$NAME: 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA220611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA220611C9CFPH.txt index b121114ca2a..b8d9da43a77 100644 --- a/UFZ/MSBNK-UFZ-WANA220611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA220611C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clozapine CH$NAME: 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA220613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA220613D9F1PH.txt index dfad7fe2b84..793d5711368 100644 --- a/UFZ/MSBNK-UFZ-WANA220613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA220613D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clozapine CH$NAME: 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2206155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2206155BE0PH.txt index 14407aa4f68..d1dda5fdc41 100644 --- a/UFZ/MSBNK-UFZ-WANA2206155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2206155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clozapine CH$NAME: 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2207213166PH.txt b/UFZ/MSBNK-UFZ-WANA2207213166PH.txt index f2913b0174a..d2c657508e9 100644 --- a/UFZ/MSBNK-UFZ-WANA2207213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2207213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Indometacin CH$NAME: Indomethacin CH$NAME: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA2207237762PH.txt b/UFZ/MSBNK-UFZ-WANA2207237762PH.txt index 748a9359aa6..f1a0b98c04a 100644 --- a/UFZ/MSBNK-UFZ-WANA2207237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2207237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Indometacin CH$NAME: Indomethacin CH$NAME: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA220725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA220725AF82PH.txt index 172dff4ef1a..1aa73d02209 100644 --- a/UFZ/MSBNK-UFZ-WANA220725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA220725AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Indometacin CH$NAME: Indomethacin CH$NAME: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA220801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA220801AD6CPH.txt index 34a4d38174f..6b0b67b6d61 100644 --- a/UFZ/MSBNK-UFZ-WANA220801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA220801AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benalaxyl CH$NAME: (+)-Benalaxyl CH$NAME: methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate diff --git a/UFZ/MSBNK-UFZ-WANA220803B085PH.txt b/UFZ/MSBNK-UFZ-WANA220803B085PH.txt index cacaa75ca07..f1e59f3d4ff 100644 --- a/UFZ/MSBNK-UFZ-WANA220803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA220803B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benalaxyl CH$NAME: (+)-Benalaxyl CH$NAME: methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate diff --git a/UFZ/MSBNK-UFZ-WANA220805070APH.txt b/UFZ/MSBNK-UFZ-WANA220805070APH.txt index ebbea6cc2d3..a0eb5fc5e3b 100644 --- a/UFZ/MSBNK-UFZ-WANA220805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA220805070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benalaxyl CH$NAME: (+)-Benalaxyl CH$NAME: methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate diff --git a/UFZ/MSBNK-UFZ-WANA2208213166PH.txt b/UFZ/MSBNK-UFZ-WANA2208213166PH.txt index aafe9da78d3..bbfb9351890 100644 --- a/UFZ/MSBNK-UFZ-WANA2208213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2208213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benalaxyl CH$NAME: (+)-Benalaxyl CH$NAME: methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate diff --git a/UFZ/MSBNK-UFZ-WANA2208237762PH.txt b/UFZ/MSBNK-UFZ-WANA2208237762PH.txt index 79ccf9adf44..c66ce505a86 100644 --- a/UFZ/MSBNK-UFZ-WANA2208237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2208237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benalaxyl CH$NAME: (+)-Benalaxyl CH$NAME: methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate diff --git a/UFZ/MSBNK-UFZ-WANA220825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA220825AF82PH.txt index 5715e6a4966..0983d1356ad 100644 --- a/UFZ/MSBNK-UFZ-WANA220825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA220825AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benalaxyl CH$NAME: (+)-Benalaxyl CH$NAME: methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate diff --git a/UFZ/MSBNK-UFZ-WANA221001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA221001AD6CPH.txt index 394712f3d06..1b69c6e5a97 100644 --- a/UFZ/MSBNK-UFZ-WANA221001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA221001AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tamoxifen CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221003B085PH.txt b/UFZ/MSBNK-UFZ-WANA221003B085PH.txt index 43baf910e9a..41929d30a95 100644 --- a/UFZ/MSBNK-UFZ-WANA221003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221003B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tamoxifen CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221005070APH.txt b/UFZ/MSBNK-UFZ-WANA221005070APH.txt index 4072e86fb34..c7cfc43c0dc 100644 --- a/UFZ/MSBNK-UFZ-WANA221005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA221005070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tamoxifen CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA221011C9CFPH.txt index c861dc42ea1..77888f030b5 100644 --- a/UFZ/MSBNK-UFZ-WANA221011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA221011C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tamoxifen CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA221013D9F1PH.txt index 170f7d6f52b..670c32f81cb 100644 --- a/UFZ/MSBNK-UFZ-WANA221013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221013D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tamoxifen CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2210155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2210155BE0PH.txt index a989e355229..c3688ade3f5 100644 --- a/UFZ/MSBNK-UFZ-WANA2210155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2210155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tamoxifen CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2210213166PH.txt b/UFZ/MSBNK-UFZ-WANA2210213166PH.txt index d92bdcc979d..6e29ae4ed2e 100644 --- a/UFZ/MSBNK-UFZ-WANA2210213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2210213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tamoxifen CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2210237762PH.txt b/UFZ/MSBNK-UFZ-WANA2210237762PH.txt index 0e2fe340edd..41699bf6944 100644 --- a/UFZ/MSBNK-UFZ-WANA2210237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2210237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tamoxifen CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA221025AF82PH.txt index 87a7093bea7..1cd5dc9020a 100644 --- a/UFZ/MSBNK-UFZ-WANA221025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221025AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tamoxifen CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA221111C9CFPH.txt index b1f70f1b7ac..886751e4fab 100644 --- a/UFZ/MSBNK-UFZ-WANA221111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA221111C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Hydroxytamoxifen CH$NAME: 4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA221113D9F1PH.txt index 18760834f9c..4d12fdefaa5 100644 --- a/UFZ/MSBNK-UFZ-WANA221113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221113D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Hydroxytamoxifen CH$NAME: 4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2211155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2211155BE0PH.txt index ce5cf8cca93..5ac5c7648bb 100644 --- a/UFZ/MSBNK-UFZ-WANA2211155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2211155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Hydroxytamoxifen CH$NAME: 4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA221301AD6CPH.txt index 952c92ab485..9f13bc37e8b 100644 --- a/UFZ/MSBNK-UFZ-WANA221301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA221301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Norgestrel CH$NAME: (8R,9S,10R,13S,14S)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221303B085PH.txt b/UFZ/MSBNK-UFZ-WANA221303B085PH.txt index bf3aa465d6f..4ac6dae579e 100644 --- a/UFZ/MSBNK-UFZ-WANA221303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Norgestrel CH$NAME: (8R,9S,10R,13S,14S)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221305070APH.txt b/UFZ/MSBNK-UFZ-WANA221305070APH.txt index b28493ce422..176988cb9ea 100644 --- a/UFZ/MSBNK-UFZ-WANA221305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA221305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Norgestrel CH$NAME: (8R,9S,10R,13S,14S)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA221311C9CFPH.txt index dd91064a51a..63ae8e73c6b 100644 --- a/UFZ/MSBNK-UFZ-WANA221311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA221311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Norgestrel CH$NAME: (8R,9S,10R,13S,14S)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA221313D9F1PH.txt index 1ac3524f665..dc18da930c0 100644 --- a/UFZ/MSBNK-UFZ-WANA221313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221313D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Norgestrel CH$NAME: (8R,9S,10R,13S,14S)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2213155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2213155BE0PH.txt index 39a2162e3e1..2e13cd4b633 100644 --- a/UFZ/MSBNK-UFZ-WANA2213155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2213155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Norgestrel CH$NAME: (8R,9S,10R,13S,14S)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA221411C9CFPH.txt index 73cf592d380..4285ba5bfc4 100644 --- a/UFZ/MSBNK-UFZ-WANA221411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA221411C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pentoxifylline CH$NAME: 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA221413D9F1PH.txt index 6418b9075d1..b143b2c73ad 100644 --- a/UFZ/MSBNK-UFZ-WANA221413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221413D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pentoxifylline CH$NAME: 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2214155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2214155BE0PH.txt index dd032f6c5ca..d6a007d9a9f 100644 --- a/UFZ/MSBNK-UFZ-WANA2214155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2214155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pentoxifylline CH$NAME: 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221511C9CFPM.txt b/UFZ/MSBNK-UFZ-WANA221511C9CFPM.txt index 4caa47f3a88..64d622913ea 100644 --- a/UFZ/MSBNK-UFZ-WANA221511C9CFPM.txt +++ b/UFZ/MSBNK-UFZ-WANA221511C9CFPM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Anastrozole CH$NAME: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221513D9F1PM.txt b/UFZ/MSBNK-UFZ-WANA221513D9F1PM.txt index 638c3785027..026cc79d54b 100644 --- a/UFZ/MSBNK-UFZ-WANA221513D9F1PM.txt +++ b/UFZ/MSBNK-UFZ-WANA221513D9F1PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Anastrozole CH$NAME: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2215155BE0PM.txt b/UFZ/MSBNK-UFZ-WANA2215155BE0PM.txt index 0b0953d9475..d691d243f0d 100644 --- a/UFZ/MSBNK-UFZ-WANA2215155BE0PM.txt +++ b/UFZ/MSBNK-UFZ-WANA2215155BE0PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Anastrozole CH$NAME: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2215213166PH.txt b/UFZ/MSBNK-UFZ-WANA2215213166PH.txt index ebfd290adf4..4a93519cbdf 100644 --- a/UFZ/MSBNK-UFZ-WANA2215213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2215213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Anastrozole CH$NAME: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2215237762PH.txt b/UFZ/MSBNK-UFZ-WANA2215237762PH.txt index 05f767961de..f35519b9479 100644 --- a/UFZ/MSBNK-UFZ-WANA2215237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2215237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Anastrozole CH$NAME: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA221525AF82PH.txt index 5a05c39ef3a..da6bf362d32 100644 --- a/UFZ/MSBNK-UFZ-WANA221525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221525AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Anastrozole CH$NAME: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221603B085PH.txt b/UFZ/MSBNK-UFZ-WANA221603B085PH.txt index be60ec8aa3f..2d3264b397f 100644 --- a/UFZ/MSBNK-UFZ-WANA221603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221603B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Exemestane CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221605070APH.txt b/UFZ/MSBNK-UFZ-WANA221605070APH.txt index bb8c7215d51..86836165d8d 100644 --- a/UFZ/MSBNK-UFZ-WANA221605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA221605070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Exemestane CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA221611C9CFPH.txt index eb3d4346fe8..aeac2a900d6 100644 --- a/UFZ/MSBNK-UFZ-WANA221611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA221611C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Exemestane CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA221613D9F1PH.txt index 2692940acd9..ab0eadb822c 100644 --- a/UFZ/MSBNK-UFZ-WANA221613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221613D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Exemestane CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2216155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2216155BE0PH.txt index 2c9b9e3cc69..bc81563dc0e 100644 --- a/UFZ/MSBNK-UFZ-WANA2216155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2216155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Exemestane CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2216213166PH.txt b/UFZ/MSBNK-UFZ-WANA2216213166PH.txt index 06aa4823e1d..eb93421451d 100644 --- a/UFZ/MSBNK-UFZ-WANA2216213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2216213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Exemestane CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2216237762PH.txt b/UFZ/MSBNK-UFZ-WANA2216237762PH.txt index 7f6687cc26b..2139ac20db7 100644 --- a/UFZ/MSBNK-UFZ-WANA2216237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2216237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Exemestane CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA221625AF82PH.txt index e25d70eb47a..b32ada2f841 100644 --- a/UFZ/MSBNK-UFZ-WANA221625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221625AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Exemestane CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA221801AD6CPH.txt index e3a40cb8370..497fe531d0a 100644 --- a/UFZ/MSBNK-UFZ-WANA221801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA221801AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Medroxyprogesterone CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221803B085PH.txt b/UFZ/MSBNK-UFZ-WANA221803B085PH.txt index 254929f65ee..b94c31d1b44 100644 --- a/UFZ/MSBNK-UFZ-WANA221803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221803B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Medroxyprogesterone CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221805070APH.txt b/UFZ/MSBNK-UFZ-WANA221805070APH.txt index 856c7597aa6..969ee83b34f 100644 --- a/UFZ/MSBNK-UFZ-WANA221805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA221805070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Medroxyprogesterone CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA221811C9CFPH.txt index a1b0ae56e1d..8207e90eed4 100644 --- a/UFZ/MSBNK-UFZ-WANA221811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA221811C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Medroxyprogesterone CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA221813D9F1PH.txt index 4d8452580e9..632ec6053b7 100644 --- a/UFZ/MSBNK-UFZ-WANA221813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221813D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Medroxyprogesterone CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2218155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2218155BE0PH.txt index 9e0297dca44..ae92737ec82 100644 --- a/UFZ/MSBNK-UFZ-WANA2218155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2218155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Medroxyprogesterone CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2218213166PH.txt b/UFZ/MSBNK-UFZ-WANA2218213166PH.txt index c91bf59fc17..e9c20833ca3 100644 --- a/UFZ/MSBNK-UFZ-WANA2218213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2218213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Medroxyprogesterone CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2218237762PH.txt b/UFZ/MSBNK-UFZ-WANA2218237762PH.txt index 432290d6303..66879b6419d 100644 --- a/UFZ/MSBNK-UFZ-WANA2218237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2218237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Medroxyprogesterone CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA221825AF82PH.txt index 7b2b3f9b83c..a5427274bfa 100644 --- a/UFZ/MSBNK-UFZ-WANA221825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221825AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Medroxyprogesterone CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA221911C9CFPH.txt index b1d9c06c9fa..cd69787a3a9 100644 --- a/UFZ/MSBNK-UFZ-WANA221911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA221911C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Gestoden CH$NAME: Gestodene CH$NAME: (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA221913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA221913D9F1PH.txt index 9d5c926faf0..86015b885be 100644 --- a/UFZ/MSBNK-UFZ-WANA221913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221913D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Gestoden CH$NAME: Gestodene CH$NAME: (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA2219155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2219155BE0PH.txt index 85c2745f250..adab3151d93 100644 --- a/UFZ/MSBNK-UFZ-WANA2219155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2219155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Gestoden CH$NAME: Gestodene CH$NAME: (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA2219213166PH.txt b/UFZ/MSBNK-UFZ-WANA2219213166PH.txt index 55b97cd0ffd..9cdeee01ce3 100644 --- a/UFZ/MSBNK-UFZ-WANA2219213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2219213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Gestoden CH$NAME: Gestodene CH$NAME: (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA2219237762PH.txt b/UFZ/MSBNK-UFZ-WANA2219237762PH.txt index d3720221fce..a98fa0e1138 100644 --- a/UFZ/MSBNK-UFZ-WANA2219237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2219237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Gestoden CH$NAME: Gestodene CH$NAME: (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA221925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA221925AF82PH.txt index 578b9c4cc4e..6e57ebbb353 100644 --- a/UFZ/MSBNK-UFZ-WANA221925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221925AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Gestoden CH$NAME: Gestodene CH$NAME: (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA222211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA222211C9CFPH.txt index 7bab48a66de..c692a6abe26 100644 --- a/UFZ/MSBNK-UFZ-WANA222211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA222211C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bethamethasone CH$NAME: Betamethasone CH$NAME: (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA222213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA222213D9F1PH.txt index 512cd991093..54506f9cdab 100644 --- a/UFZ/MSBNK-UFZ-WANA222213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA222213D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bethamethasone CH$NAME: Betamethasone CH$NAME: (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA2222155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2222155BE0PH.txt index 3488a8ad032..a0c0753b264 100644 --- a/UFZ/MSBNK-UFZ-WANA2222155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2222155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bethamethasone CH$NAME: Betamethasone CH$NAME: (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA222301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA222301AD6CPH.txt index 4a14dbaf365..29adc7da566 100644 --- a/UFZ/MSBNK-UFZ-WANA222301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA222301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prednisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA222303B085PH.txt b/UFZ/MSBNK-UFZ-WANA222303B085PH.txt index ab7c65ccb2a..c76c80b93d3 100644 --- a/UFZ/MSBNK-UFZ-WANA222303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA222303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prednisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA222305070APH.txt b/UFZ/MSBNK-UFZ-WANA222305070APH.txt index 1984452c893..98a0a6a5fda 100644 --- a/UFZ/MSBNK-UFZ-WANA222305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA222305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prednisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA222311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA222311C9CFPH.txt index 64b2342fc49..63afb596683 100644 --- a/UFZ/MSBNK-UFZ-WANA222311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA222311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prednisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA222313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA222313D9F1PH.txt index 9aa78dee26f..afa28b17a50 100644 --- a/UFZ/MSBNK-UFZ-WANA222313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA222313D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prednisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2223155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2223155BE0PH.txt index 49d4306d4f9..72dc441c1b9 100644 --- a/UFZ/MSBNK-UFZ-WANA2223155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2223155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prednisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA222401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA222401AD6CPH.txt index 60a9c86a731..0e9a256c9a3 100644 --- a/UFZ/MSBNK-UFZ-WANA222401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA222401AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Budesonide CH$NAME: Dexbudesonide CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one diff --git a/UFZ/MSBNK-UFZ-WANA222403B085PH.txt b/UFZ/MSBNK-UFZ-WANA222403B085PH.txt index 5a0579091de..45101cfd80a 100644 --- a/UFZ/MSBNK-UFZ-WANA222403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA222403B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Budesonide CH$NAME: Dexbudesonide CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one diff --git a/UFZ/MSBNK-UFZ-WANA222405070APH.txt b/UFZ/MSBNK-UFZ-WANA222405070APH.txt index 16893189970..faf45f5d015 100644 --- a/UFZ/MSBNK-UFZ-WANA222405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA222405070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Budesonide CH$NAME: Dexbudesonide CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one diff --git a/UFZ/MSBNK-UFZ-WANA222411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA222411C9CFPH.txt index 56a8bfc4490..1e4a9812aad 100644 --- a/UFZ/MSBNK-UFZ-WANA222411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA222411C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Budesonide CH$NAME: Dexbudesonide CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one diff --git a/UFZ/MSBNK-UFZ-WANA222413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA222413D9F1PH.txt index b142b73b3c2..83872bbc318 100644 --- a/UFZ/MSBNK-UFZ-WANA222413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA222413D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Budesonide CH$NAME: Dexbudesonide CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one diff --git a/UFZ/MSBNK-UFZ-WANA2224155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2224155BE0PH.txt index 9a80b3c1f77..a2fa033cc41 100644 --- a/UFZ/MSBNK-UFZ-WANA2224155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2224155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Budesonide CH$NAME: Dexbudesonide CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one diff --git a/UFZ/MSBNK-UFZ-WANA2224213166PH.txt b/UFZ/MSBNK-UFZ-WANA2224213166PH.txt index ec799e48a06..5deca0376bc 100644 --- a/UFZ/MSBNK-UFZ-WANA2224213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2224213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Budesonide CH$NAME: Dexbudesonide CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one diff --git a/UFZ/MSBNK-UFZ-WANA2224237762PH.txt b/UFZ/MSBNK-UFZ-WANA2224237762PH.txt index 89eb3513a7d..9bb94070125 100644 --- a/UFZ/MSBNK-UFZ-WANA2224237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2224237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Budesonide CH$NAME: Dexbudesonide CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one diff --git a/UFZ/MSBNK-UFZ-WANA222425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA222425AF82PH.txt index ceb25c24949..13a9197a628 100644 --- a/UFZ/MSBNK-UFZ-WANA222425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA222425AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Budesonide CH$NAME: Dexbudesonide CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one diff --git a/UFZ/MSBNK-UFZ-WANA222601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA222601AD6CPH.txt index ef3b914e002..0149c00e24b 100644 --- a/UFZ/MSBNK-UFZ-WANA222601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA222601AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 6alpha Methylprednisolone CH$NAME: Methylprednisolone CH$NAME: (6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA222603B085PH.txt b/UFZ/MSBNK-UFZ-WANA222603B085PH.txt index 6fdf27e891e..cd7908075ce 100644 --- a/UFZ/MSBNK-UFZ-WANA222603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA222603B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 6alpha Methylprednisolone CH$NAME: Methylprednisolone CH$NAME: (6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA222605070APH.txt b/UFZ/MSBNK-UFZ-WANA222605070APH.txt index d0fd58f20a6..87f8444fa50 100644 --- a/UFZ/MSBNK-UFZ-WANA222605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA222605070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 6alpha Methylprednisolone CH$NAME: Methylprednisolone CH$NAME: (6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA222701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA222701AD6CPH.txt index 58cd2a1f34f..89b6b0d3bdc 100644 --- a/UFZ/MSBNK-UFZ-WANA222701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA222701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Flumequine CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA222703B085PH.txt b/UFZ/MSBNK-UFZ-WANA222703B085PH.txt index 2e4c5267cab..26bc2f02768 100644 --- a/UFZ/MSBNK-UFZ-WANA222703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA222703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Flumequine CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA222705070APH.txt b/UFZ/MSBNK-UFZ-WANA222705070APH.txt index 2983120a199..35714077bf7 100644 --- a/UFZ/MSBNK-UFZ-WANA222705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA222705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Flumequine CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA222711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA222711C9CFPH.txt index 885b3de4ef7..b96dc8cb0e5 100644 --- a/UFZ/MSBNK-UFZ-WANA222711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA222711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Flumequine CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA222713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA222713D9F1PH.txt index 49b27992622..f438ce189fd 100644 --- a/UFZ/MSBNK-UFZ-WANA222713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA222713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Flumequine CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2227155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2227155BE0PH.txt index d9f66ec1f0e..4205ba1846a 100644 --- a/UFZ/MSBNK-UFZ-WANA2227155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2227155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Flumequine CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2227213166PH.txt b/UFZ/MSBNK-UFZ-WANA2227213166PH.txt index 9d76317e3ed..cd3a2e422c6 100644 --- a/UFZ/MSBNK-UFZ-WANA2227213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2227213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Flumequine CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2227237762PH.txt b/UFZ/MSBNK-UFZ-WANA2227237762PH.txt index 450a6ea9949..05b8a5cc1e5 100644 --- a/UFZ/MSBNK-UFZ-WANA2227237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2227237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Flumequine CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA222725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA222725AF82PH.txt index e4af6d59920..311acc29a61 100644 --- a/UFZ/MSBNK-UFZ-WANA222725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA222725AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Flumequine CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA223001AD6CPH.txt index 9ed12d01edc..399ff94f25f 100644 --- a/UFZ/MSBNK-UFZ-WANA223001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA223001AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Flumethasone CH$NAME: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223003B085PH.txt b/UFZ/MSBNK-UFZ-WANA223003B085PH.txt index 771404982a9..df182e5b2ea 100644 --- a/UFZ/MSBNK-UFZ-WANA223003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA223003B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Flumethasone CH$NAME: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223005070APH.txt b/UFZ/MSBNK-UFZ-WANA223005070APH.txt index 9afcba86fd2..e18c366dcbc 100644 --- a/UFZ/MSBNK-UFZ-WANA223005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA223005070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Flumethasone CH$NAME: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA223011C9CFPH.txt index a6b39b4695a..ce3372628ab 100644 --- a/UFZ/MSBNK-UFZ-WANA223011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA223011C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Flumethasone CH$NAME: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA223013D9F1PH.txt index d134720c505..7cac5654423 100644 --- a/UFZ/MSBNK-UFZ-WANA223013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA223013D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Flumethasone CH$NAME: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2230155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2230155BE0PH.txt index 2d84df92e57..4738e43b119 100644 --- a/UFZ/MSBNK-UFZ-WANA2230155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2230155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Flumethasone CH$NAME: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA223301AD6CPH.txt index 7966ac29f2d..26748f49abc 100644 --- a/UFZ/MSBNK-UFZ-WANA223301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA223301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Enalapril CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223303B085PH.txt b/UFZ/MSBNK-UFZ-WANA223303B085PH.txt index a44f264d898..036e4e41ccd 100644 --- a/UFZ/MSBNK-UFZ-WANA223303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA223303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Enalapril CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223305070APH.txt b/UFZ/MSBNK-UFZ-WANA223305070APH.txt index ac7dd0a43f4..8a52bd34ea5 100644 --- a/UFZ/MSBNK-UFZ-WANA223305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA223305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Enalapril CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA223311C9CFPH.txt index fdbed8237cb..55f93f335c7 100644 --- a/UFZ/MSBNK-UFZ-WANA223311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA223311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Enalapril CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA223313D9F1PH.txt index 4a44662311a..6f08bb4fe4a 100644 --- a/UFZ/MSBNK-UFZ-WANA223313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA223313D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Enalapril CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2233155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2233155BE0PH.txt index ae37edb9f9c..336b36c84c6 100644 --- a/UFZ/MSBNK-UFZ-WANA2233155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2233155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Enalapril CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2233213166PH.txt b/UFZ/MSBNK-UFZ-WANA2233213166PH.txt index 2519b4b9ea3..3ff2a2ea03e 100644 --- a/UFZ/MSBNK-UFZ-WANA2233213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2233213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Enalapril CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2233237762PH.txt b/UFZ/MSBNK-UFZ-WANA2233237762PH.txt index 0c1828884cb..081bc68306d 100644 --- a/UFZ/MSBNK-UFZ-WANA2233237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2233237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Enalapril CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA223325AF82PH.txt index 7c9c99c2789..d97588aba69 100644 --- a/UFZ/MSBNK-UFZ-WANA223325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA223325AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Enalapril CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA223601AD6CPH.txt index bb0f4f1441f..41a4501acbc 100644 --- a/UFZ/MSBNK-UFZ-WANA223601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA223601AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cyproterone CH$NAME: (1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223603B085PH.txt b/UFZ/MSBNK-UFZ-WANA223603B085PH.txt index c598739e5f7..3c54bb1b328 100644 --- a/UFZ/MSBNK-UFZ-WANA223603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA223603B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cyproterone CH$NAME: (1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223605070APH.txt b/UFZ/MSBNK-UFZ-WANA223605070APH.txt index 8df014a366c..0e6b7c0442e 100644 --- a/UFZ/MSBNK-UFZ-WANA223605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA223605070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cyproterone CH$NAME: (1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA223611C9CFPH.txt index 4496848dbad..968ba72c4ac 100644 --- a/UFZ/MSBNK-UFZ-WANA223611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA223611C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cyproterone CH$NAME: (1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA223613D9F1PH.txt index 42a4ba66137..c51c009d60a 100644 --- a/UFZ/MSBNK-UFZ-WANA223613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA223613D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cyproterone CH$NAME: (1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2236155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2236155BE0PH.txt index 754572fbddc..621c6257356 100644 --- a/UFZ/MSBNK-UFZ-WANA2236155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2236155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Cyproterone CH$NAME: (1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA223701AD6CPH.txt index 4941f4869b8..d4c4f494356 100644 --- a/UFZ/MSBNK-UFZ-WANA223701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA223701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluorometholone CH$NAME: (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223703B085PH.txt b/UFZ/MSBNK-UFZ-WANA223703B085PH.txt index a8d77d23b59..8c65b53c751 100644 --- a/UFZ/MSBNK-UFZ-WANA223703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA223703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluorometholone CH$NAME: (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223705070APH.txt b/UFZ/MSBNK-UFZ-WANA223705070APH.txt index a346d98e508..bb2ceef5da5 100644 --- a/UFZ/MSBNK-UFZ-WANA223705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA223705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluorometholone CH$NAME: (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2237213166PH.txt b/UFZ/MSBNK-UFZ-WANA2237213166PH.txt index e2002ac9611..d6bbfeeedaf 100644 --- a/UFZ/MSBNK-UFZ-WANA2237213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2237213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluorometholone CH$NAME: (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2237237762PH.txt b/UFZ/MSBNK-UFZ-WANA2237237762PH.txt index 4487fdcd513..547fe45a310 100644 --- a/UFZ/MSBNK-UFZ-WANA2237237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2237237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluorometholone CH$NAME: (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA223725AF82PH.txt index 81dc56b58ae..9f8e834b8c2 100644 --- a/UFZ/MSBNK-UFZ-WANA223725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA223725AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluorometholone CH$NAME: (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA223811C9CFPH.txt index dad91544fbd..0d841d101d2 100644 --- a/UFZ/MSBNK-UFZ-WANA223811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA223811C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Flunisolide CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA223813D9F1PH.txt index f00ed1f8281..266fe97d1de 100644 --- a/UFZ/MSBNK-UFZ-WANA223813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA223813D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Flunisolide CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2238155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2238155BE0PH.txt index f56e63d5975..1a77037c8c8 100644 --- a/UFZ/MSBNK-UFZ-WANA2238155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2238155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Flunisolide CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA223901AD6CPH.txt index 06fd11e52ff..ed350824af1 100644 --- a/UFZ/MSBNK-UFZ-WANA223901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA223901AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acetamiprid CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223903B085PH.txt b/UFZ/MSBNK-UFZ-WANA223903B085PH.txt index 5550be8bf28..a72c2f97e20 100644 --- a/UFZ/MSBNK-UFZ-WANA223903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA223903B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acetamiprid CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223905070APH.txt b/UFZ/MSBNK-UFZ-WANA223905070APH.txt index 2e6db49db71..7e8bc96a811 100644 --- a/UFZ/MSBNK-UFZ-WANA223905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA223905070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acetamiprid CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA223911C9CFPH.txt index 530dbea3338..1523187fe41 100644 --- a/UFZ/MSBNK-UFZ-WANA223911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA223911C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acetamiprid CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA223913D9F1PH.txt index dfe96ae961a..91a94dfefdd 100644 --- a/UFZ/MSBNK-UFZ-WANA223913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA223913D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acetamiprid CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2239155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2239155BE0PH.txt index 2cb43f31bc8..c490fda587a 100644 --- a/UFZ/MSBNK-UFZ-WANA2239155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2239155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acetamiprid CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2239213166PH.txt b/UFZ/MSBNK-UFZ-WANA2239213166PH.txt index 8fef914e600..cf936c3c7e4 100644 --- a/UFZ/MSBNK-UFZ-WANA2239213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2239213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acetamiprid CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2239237762PH.txt b/UFZ/MSBNK-UFZ-WANA2239237762PH.txt index ebdf7b29d54..d57d0b95262 100644 --- a/UFZ/MSBNK-UFZ-WANA2239237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2239237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acetamiprid CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA223925AF82PH.txt index edab1ae2faa..ac1fff3d7e0 100644 --- a/UFZ/MSBNK-UFZ-WANA223925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA223925AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acetamiprid CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA224101AD6CPH.txt index 4abe0cb0a39..f3bce6a5316 100644 --- a/UFZ/MSBNK-UFZ-WANA224101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA224101AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Mebendazole CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224103B085PH.txt b/UFZ/MSBNK-UFZ-WANA224103B085PH.txt index af7c2c556f8..ea81a5c0715 100644 --- a/UFZ/MSBNK-UFZ-WANA224103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA224103B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Mebendazole CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224105070APH.txt b/UFZ/MSBNK-UFZ-WANA224105070APH.txt index d4e42440f26..88e58f5b51e 100644 --- a/UFZ/MSBNK-UFZ-WANA224105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA224105070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Mebendazole CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA224111C9CFPH.txt index a679640cb87..050bb422c4a 100644 --- a/UFZ/MSBNK-UFZ-WANA224111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA224111C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Mebendazole CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA224113D9F1PH.txt index b419b686f68..5c5b979187e 100644 --- a/UFZ/MSBNK-UFZ-WANA224113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA224113D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Mebendazole CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2241155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2241155BE0PH.txt index 4c014fe3ec3..84a48562e54 100644 --- a/UFZ/MSBNK-UFZ-WANA2241155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2241155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Mebendazole CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2241213166PH.txt b/UFZ/MSBNK-UFZ-WANA2241213166PH.txt index 18b62135f4a..c3295ae2a1f 100644 --- a/UFZ/MSBNK-UFZ-WANA2241213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2241213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Mebendazole CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2241237762PH.txt b/UFZ/MSBNK-UFZ-WANA2241237762PH.txt index f23d427de40..67393c6dced 100644 --- a/UFZ/MSBNK-UFZ-WANA2241237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2241237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Mebendazole CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA224125AF82PH.txt index 7db8c1f4f04..61f05fe7446 100644 --- a/UFZ/MSBNK-UFZ-WANA224125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA224125AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Mebendazole CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA224311C9CFPH.txt index 0a3af73582d..c5899c58f7b 100644 --- a/UFZ/MSBNK-UFZ-WANA224311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA224311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Trenbolone CH$NAME: Trenbolone:17-Hydroxyestra-4,9,11-trien-3-one CH$NAME: (13S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA224313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA224313D9F1PH.txt index 40775df589d..55d445747c6 100644 --- a/UFZ/MSBNK-UFZ-WANA224313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA224313D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Trenbolone CH$NAME: Trenbolone:17-Hydroxyestra-4,9,11-trien-3-one CH$NAME: (13S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA2243155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2243155BE0PH.txt index f084a99c455..0db50683f39 100644 --- a/UFZ/MSBNK-UFZ-WANA2243155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2243155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Trenbolone CH$NAME: Trenbolone:17-Hydroxyestra-4,9,11-trien-3-one CH$NAME: (13S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA2243213166PH.txt b/UFZ/MSBNK-UFZ-WANA2243213166PH.txt index e1652b7d2ae..e474e831645 100644 --- a/UFZ/MSBNK-UFZ-WANA2243213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2243213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Trenbolone CH$NAME: Trenbolone:17-Hydroxyestra-4,9,11-trien-3-one CH$NAME: (13S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA2243237762PH.txt b/UFZ/MSBNK-UFZ-WANA2243237762PH.txt index 500f1119de0..144d68c49ba 100644 --- a/UFZ/MSBNK-UFZ-WANA2243237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2243237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Trenbolone CH$NAME: Trenbolone:17-Hydroxyestra-4,9,11-trien-3-one CH$NAME: (13S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA224325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA224325AF82PH.txt index 0a153b7e0cc..3a032893d32 100644 --- a/UFZ/MSBNK-UFZ-WANA224325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA224325AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Trenbolone CH$NAME: Trenbolone:17-Hydroxyestra-4,9,11-trien-3-one CH$NAME: (13S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA224501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA224501AD6CPH.txt index 007ee1082af..24fdfde8af1 100644 --- a/UFZ/MSBNK-UFZ-WANA224501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA224501AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Albendazole CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224503B085PH.txt b/UFZ/MSBNK-UFZ-WANA224503B085PH.txt index 7f92c9a7211..875b68738c1 100644 --- a/UFZ/MSBNK-UFZ-WANA224503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA224503B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Albendazole CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224505070APH.txt b/UFZ/MSBNK-UFZ-WANA224505070APH.txt index 3a0a01e2f66..f741c78a7ef 100644 --- a/UFZ/MSBNK-UFZ-WANA224505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA224505070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Albendazole CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA224511C9CFPH.txt index 706e408b3e2..7c741f31c62 100644 --- a/UFZ/MSBNK-UFZ-WANA224511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA224511C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Albendazole CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA224513D9F1PH.txt index 5971e87fa62..bfaf4e1a446 100644 --- a/UFZ/MSBNK-UFZ-WANA224513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA224513D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Albendazole CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2245155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2245155BE0PH.txt index d02f12d4dc8..26ff1bc7f24 100644 --- a/UFZ/MSBNK-UFZ-WANA2245155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2245155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Albendazole CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2245213166PH.txt b/UFZ/MSBNK-UFZ-WANA2245213166PH.txt index 49e5b4a14bd..cf955d999c4 100644 --- a/UFZ/MSBNK-UFZ-WANA2245213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2245213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Albendazole CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2245237762PH.txt b/UFZ/MSBNK-UFZ-WANA2245237762PH.txt index ef6ccbb6753..7ac42b83f24 100644 --- a/UFZ/MSBNK-UFZ-WANA2245237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2245237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Albendazole CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA224525AF82PH.txt index 88dc2f71df7..83c971f578f 100644 --- a/UFZ/MSBNK-UFZ-WANA224525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA224525AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Albendazole CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA224811C9CFPH.txt index 58725569eda..93796e4e200 100644 --- a/UFZ/MSBNK-UFZ-WANA224811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA224811C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tetraglyme CH$NAME: 1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA224813D9F1PH.txt index caf49a3a1df..3e7ab6e5943 100644 --- a/UFZ/MSBNK-UFZ-WANA224813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA224813D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tetraglyme CH$NAME: 1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2248155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2248155BE0PH.txt index 931c043c886..bf46cb7c5fd 100644 --- a/UFZ/MSBNK-UFZ-WANA2248155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2248155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tetraglyme CH$NAME: 1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA225011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA225011C9CFPH.txt index c344e4cfc22..961496022c9 100644 --- a/UFZ/MSBNK-UFZ-WANA225011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA225011C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Triamcinolone acetonide CH$NAME: (1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA225013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA225013D9F1PH.txt index 959ae4b7a24..d8a7d2e8db9 100644 --- a/UFZ/MSBNK-UFZ-WANA225013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA225013D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Triamcinolone acetonide CH$NAME: (1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA226001AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA226001AD6CPM.txt index 31c56f90289..9f326d10673 100644 --- a/UFZ/MSBNK-UFZ-WANA226001AD6CPM.txt +++ b/UFZ/MSBNK-UFZ-WANA226001AD6CPM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Denatonium CH$NAME: benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA226003B085PM.txt b/UFZ/MSBNK-UFZ-WANA226003B085PM.txt index b318ad1c932..10e0fd12812 100644 --- a/UFZ/MSBNK-UFZ-WANA226003B085PM.txt +++ b/UFZ/MSBNK-UFZ-WANA226003B085PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Denatonium CH$NAME: benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA226005070APM.txt b/UFZ/MSBNK-UFZ-WANA226005070APM.txt index 5627adfa4fb..2ff45ad4723 100644 --- a/UFZ/MSBNK-UFZ-WANA226005070APM.txt +++ b/UFZ/MSBNK-UFZ-WANA226005070APM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Denatonium CH$NAME: benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA226301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA226301AD6CPH.txt index 7f65dab86be..582548dafdd 100644 --- a/UFZ/MSBNK-UFZ-WANA226301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA226301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Carbaryl CH$NAME: naphthalen-1-yl N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA226303B085PH.txt b/UFZ/MSBNK-UFZ-WANA226303B085PH.txt index e85bd6e1e0b..5c86a73ce18 100644 --- a/UFZ/MSBNK-UFZ-WANA226303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA226303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Carbaryl CH$NAME: naphthalen-1-yl N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA226305070APH.txt b/UFZ/MSBNK-UFZ-WANA226305070APH.txt index f1e5ede13ad..bca37717616 100644 --- a/UFZ/MSBNK-UFZ-WANA226305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA226305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Carbaryl CH$NAME: naphthalen-1-yl N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2263213166PH.txt b/UFZ/MSBNK-UFZ-WANA2263213166PH.txt index 16a4cbb5ccf..d684a812535 100644 --- a/UFZ/MSBNK-UFZ-WANA2263213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2263213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Carbaryl CH$NAME: naphthalen-1-yl N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2263237762PH.txt b/UFZ/MSBNK-UFZ-WANA2263237762PH.txt index 917adc866a1..ff9ec516852 100644 --- a/UFZ/MSBNK-UFZ-WANA2263237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2263237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Carbaryl CH$NAME: naphthalen-1-yl N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA226325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA226325AF82PH.txt index 30bfd9d228a..2b20059a8f2 100644 --- a/UFZ/MSBNK-UFZ-WANA226325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA226325AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Carbaryl CH$NAME: naphthalen-1-yl N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA226501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA226501AD6CPH.txt index 71191bf7089..43e4e4dc3ba 100644 --- a/UFZ/MSBNK-UFZ-WANA226501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA226501AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clonidine CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA226503B085PH.txt b/UFZ/MSBNK-UFZ-WANA226503B085PH.txt index e983f02d2a6..41f33e4ad0e 100644 --- a/UFZ/MSBNK-UFZ-WANA226503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA226503B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clonidine CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA226505070APH.txt b/UFZ/MSBNK-UFZ-WANA226505070APH.txt index c7d199ade8f..8b39bc532d0 100644 --- a/UFZ/MSBNK-UFZ-WANA226505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA226505070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clonidine CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA226511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA226511C9CFPH.txt index 973aa2e6edc..16453ed6996 100644 --- a/UFZ/MSBNK-UFZ-WANA226511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA226511C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clonidine CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA226513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA226513D9F1PH.txt index 3af84117eca..2e95504fd57 100644 --- a/UFZ/MSBNK-UFZ-WANA226513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA226513D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clonidine CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2265155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2265155BE0PH.txt index d61733ccb04..b651d990bee 100644 --- a/UFZ/MSBNK-UFZ-WANA2265155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2265155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clonidine CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2265213166PH.txt b/UFZ/MSBNK-UFZ-WANA2265213166PH.txt index 594b4f07753..119b5f8394b 100644 --- a/UFZ/MSBNK-UFZ-WANA2265213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2265213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clonidine CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2265237762PH.txt b/UFZ/MSBNK-UFZ-WANA2265237762PH.txt index 8ee0b142b64..b29f30cff75 100644 --- a/UFZ/MSBNK-UFZ-WANA2265237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2265237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clonidine CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA226525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA226525AF82PH.txt index 6cc4759bdb0..07f56a1da5b 100644 --- a/UFZ/MSBNK-UFZ-WANA226525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA226525AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clonidine CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA227101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA227101AD6CPH.txt index 6534ee972d6..b0ad74a8d04 100644 --- a/UFZ/MSBNK-UFZ-WANA227101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA227101AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dydrogesterone CH$NAME: (8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA227103B085PH.txt b/UFZ/MSBNK-UFZ-WANA227103B085PH.txt index 0da154b9a8f..fa59eb7f468 100644 --- a/UFZ/MSBNK-UFZ-WANA227103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA227103B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dydrogesterone CH$NAME: (8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA227105070APH.txt b/UFZ/MSBNK-UFZ-WANA227105070APH.txt index 82b172d9f06..a1249db2c82 100644 --- a/UFZ/MSBNK-UFZ-WANA227105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA227105070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dydrogesterone CH$NAME: (8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2271213166PH.txt b/UFZ/MSBNK-UFZ-WANA2271213166PH.txt index 9635dcc382f..011eaaedec2 100644 --- a/UFZ/MSBNK-UFZ-WANA2271213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2271213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dydrogesterone CH$NAME: (8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2271237762PH.txt b/UFZ/MSBNK-UFZ-WANA2271237762PH.txt index 3789476ff18..e5cea3f6b89 100644 --- a/UFZ/MSBNK-UFZ-WANA2271237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2271237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dydrogesterone CH$NAME: (8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA227125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA227125AF82PH.txt index 1d7f91be61f..4a55cfc4b59 100644 --- a/UFZ/MSBNK-UFZ-WANA227125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA227125AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dydrogesterone CH$NAME: (8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA227611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA227611C9CFPH.txt index 95ecbbb3223..2ab72ceabe3 100644 --- a/UFZ/MSBNK-UFZ-WANA227611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA227611C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tetracain CH$NAME: Tetracaine CH$NAME: 2-(dimethylamino)ethyl 4-(butylamino)benzoate diff --git a/UFZ/MSBNK-UFZ-WANA227613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA227613D9F1PH.txt index b2eabcec79f..266db230390 100644 --- a/UFZ/MSBNK-UFZ-WANA227613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA227613D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tetracain CH$NAME: Tetracaine CH$NAME: 2-(dimethylamino)ethyl 4-(butylamino)benzoate diff --git a/UFZ/MSBNK-UFZ-WANA2276155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2276155BE0PH.txt index 0d1720b07f3..b0838fc284b 100644 --- a/UFZ/MSBNK-UFZ-WANA2276155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2276155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tetracain CH$NAME: Tetracaine CH$NAME: 2-(dimethylamino)ethyl 4-(butylamino)benzoate diff --git a/UFZ/MSBNK-UFZ-WANA2276213166PH.txt b/UFZ/MSBNK-UFZ-WANA2276213166PH.txt index 340e51d0551..7a184dfe8f2 100644 --- a/UFZ/MSBNK-UFZ-WANA2276213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2276213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tetracain CH$NAME: Tetracaine CH$NAME: 2-(dimethylamino)ethyl 4-(butylamino)benzoate diff --git a/UFZ/MSBNK-UFZ-WANA2276237762PH.txt b/UFZ/MSBNK-UFZ-WANA2276237762PH.txt index c89c5fa182f..b43f8f47347 100644 --- a/UFZ/MSBNK-UFZ-WANA2276237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2276237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tetracain CH$NAME: Tetracaine CH$NAME: 2-(dimethylamino)ethyl 4-(butylamino)benzoate diff --git a/UFZ/MSBNK-UFZ-WANA227625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA227625AF82PH.txt index 9bc2fe55e97..06fc7a0a7e2 100644 --- a/UFZ/MSBNK-UFZ-WANA227625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA227625AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tetracain CH$NAME: Tetracaine CH$NAME: 2-(dimethylamino)ethyl 4-(butylamino)benzoate diff --git a/UFZ/MSBNK-UFZ-WANA228411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA228411C9CFPH.txt index 6d25f7363ef..5d440513fef 100644 --- a/UFZ/MSBNK-UFZ-WANA228411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA228411C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Oxindole CH$NAME: Oxindole CH$NAME: 1,3-dihydroindol-2-one diff --git a/UFZ/MSBNK-UFZ-WANA228413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA228413D9F1PH.txt index a2911d9e114..13fe463e7f4 100644 --- a/UFZ/MSBNK-UFZ-WANA228413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA228413D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Oxindole CH$NAME: Oxindole CH$NAME: 1,3-dihydroindol-2-one diff --git a/UFZ/MSBNK-UFZ-WANA2284155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2284155BE0PH.txt index 980b92bb3ef..886e2b2e3f5 100644 --- a/UFZ/MSBNK-UFZ-WANA2284155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2284155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Oxindole CH$NAME: Oxindole CH$NAME: 1,3-dihydroindol-2-one diff --git a/UFZ/MSBNK-UFZ-WANA2284213166PH.txt b/UFZ/MSBNK-UFZ-WANA2284213166PH.txt index fad5ad328d9..652be18fd91 100644 --- a/UFZ/MSBNK-UFZ-WANA2284213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2284213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Oxindole CH$NAME: Oxindole CH$NAME: 1,3-dihydroindol-2-one diff --git a/UFZ/MSBNK-UFZ-WANA2284237762PH.txt b/UFZ/MSBNK-UFZ-WANA2284237762PH.txt index eb8708c8ebd..30a7875cb2f 100644 --- a/UFZ/MSBNK-UFZ-WANA2284237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2284237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Oxindole CH$NAME: Oxindole CH$NAME: 1,3-dihydroindol-2-one diff --git a/UFZ/MSBNK-UFZ-WANA228425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA228425AF82PH.txt index f0dcf511386..e0e1ed71fb4 100644 --- a/UFZ/MSBNK-UFZ-WANA228425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA228425AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Oxindole CH$NAME: Oxindole CH$NAME: 1,3-dihydroindol-2-one diff --git a/UFZ/MSBNK-UFZ-WANA2288213166PH.txt b/UFZ/MSBNK-UFZ-WANA2288213166PH.txt index 9ae527fe5ea..352043dfbb2 100644 --- a/UFZ/MSBNK-UFZ-WANA2288213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2288213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Hydrocortisonacetate CH$NAME: Hydrocortisone acetate CH$NAME: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate diff --git a/UFZ/MSBNK-UFZ-WANA2288237762PH.txt b/UFZ/MSBNK-UFZ-WANA2288237762PH.txt index 0eb66ec884e..7e5433a61d6 100644 --- a/UFZ/MSBNK-UFZ-WANA2288237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2288237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Hydrocortisonacetate CH$NAME: Hydrocortisone acetate CH$NAME: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate diff --git a/UFZ/MSBNK-UFZ-WANA228825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA228825AF82PH.txt index d034a28bb08..994d4635e2d 100644 --- a/UFZ/MSBNK-UFZ-WANA228825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA228825AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Hydrocortisonacetate CH$NAME: Hydrocortisone acetate CH$NAME: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate diff --git a/UFZ/MSBNK-UFZ-WANA232701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA232701AD6CPH.txt index 9836cc5ce71..13d4bb9c86f 100644 --- a/UFZ/MSBNK-UFZ-WANA232701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA232701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 5-Chlorobenzotriazole CH$NAME: 5-chloro-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA232703B085PH.txt b/UFZ/MSBNK-UFZ-WANA232703B085PH.txt index 6c6a87ca923..6efd678df66 100644 --- a/UFZ/MSBNK-UFZ-WANA232703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA232703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 5-Chlorobenzotriazole CH$NAME: 5-chloro-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA232705070APH.txt b/UFZ/MSBNK-UFZ-WANA232705070APH.txt index f51859f4f6e..bf3377a7c85 100644 --- a/UFZ/MSBNK-UFZ-WANA232705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA232705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 5-Chlorobenzotriazole CH$NAME: 5-chloro-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA232711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA232711C9CFPH.txt index b659d709a49..a15eadec306 100644 --- a/UFZ/MSBNK-UFZ-WANA232711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA232711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 5-Chlorobenzotriazole CH$NAME: 5-chloro-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA232713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA232713D9F1PH.txt index 3241675225e..b7405d80e75 100644 --- a/UFZ/MSBNK-UFZ-WANA232713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA232713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 5-Chlorobenzotriazole CH$NAME: 5-chloro-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2327155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2327155BE0PH.txt index 352b11371ea..c3513469248 100644 --- a/UFZ/MSBNK-UFZ-WANA2327155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2327155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 5-Chlorobenzotriazole CH$NAME: 5-chloro-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2327213166PH.txt b/UFZ/MSBNK-UFZ-WANA2327213166PH.txt index 010b1fe9e70..90411ab35b9 100644 --- a/UFZ/MSBNK-UFZ-WANA2327213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2327213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 5-Chlorobenzotriazole CH$NAME: 5-chloro-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2327237762PH.txt b/UFZ/MSBNK-UFZ-WANA2327237762PH.txt index 6bfe0323f16..d2139a6cfc5 100644 --- a/UFZ/MSBNK-UFZ-WANA2327237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2327237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 5-Chlorobenzotriazole CH$NAME: 5-chloro-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA232725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA232725AF82PH.txt index e57c2831466..675cea20cbc 100644 --- a/UFZ/MSBNK-UFZ-WANA232725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA232725AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 5-Chlorobenzotriazole CH$NAME: 5-chloro-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA234711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA234711C9CFPH.txt index e072e4aad1e..5f14643d45d 100644 --- a/UFZ/MSBNK-UFZ-WANA234711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA234711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinoline N-oxide CH$NAME: Quinoline 1-oxide CH$NAME: 1-oxidoquinolin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA234713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA234713D9F1PH.txt index 6072ecda500..a9216abd776 100644 --- a/UFZ/MSBNK-UFZ-WANA234713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA234713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinoline N-oxide CH$NAME: Quinoline 1-oxide CH$NAME: 1-oxidoquinolin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA2347155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2347155BE0PH.txt index e34dd7c9ed5..67609755dfd 100644 --- a/UFZ/MSBNK-UFZ-WANA2347155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2347155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinoline N-oxide CH$NAME: Quinoline 1-oxide CH$NAME: 1-oxidoquinolin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA2347213166PH.txt b/UFZ/MSBNK-UFZ-WANA2347213166PH.txt index 4c98d832f87..6fee3f71954 100644 --- a/UFZ/MSBNK-UFZ-WANA2347213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2347213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinoline N-oxide CH$NAME: Quinoline 1-oxide CH$NAME: 1-oxidoquinolin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA2347237762PH.txt b/UFZ/MSBNK-UFZ-WANA2347237762PH.txt index daf033f7fef..6b9fa52495a 100644 --- a/UFZ/MSBNK-UFZ-WANA2347237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2347237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinoline N-oxide CH$NAME: Quinoline 1-oxide CH$NAME: 1-oxidoquinolin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA234725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA234725AF82PH.txt index 59fd70c42c2..e35621ac981 100644 --- a/UFZ/MSBNK-UFZ-WANA234725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA234725AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinoline N-oxide CH$NAME: Quinoline 1-oxide CH$NAME: 1-oxidoquinolin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA234801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA234801AD6CPH.txt index dd874bc9719..07f6e9006c3 100644 --- a/UFZ/MSBNK-UFZ-WANA234801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA234801AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ifosfamide CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA234803B085PH.txt b/UFZ/MSBNK-UFZ-WANA234803B085PH.txt index ed0b9e76d6e..67e580e1999 100644 --- a/UFZ/MSBNK-UFZ-WANA234803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA234803B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ifosfamide CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA234805070APH.txt b/UFZ/MSBNK-UFZ-WANA234805070APH.txt index a60679d59aa..c5c8e7909f2 100644 --- a/UFZ/MSBNK-UFZ-WANA234805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA234805070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ifosfamide CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA234811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA234811C9CFPH.txt index 8ab63d5f3c8..17c8cf69259 100644 --- a/UFZ/MSBNK-UFZ-WANA234811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA234811C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ifosfamide CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA234813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA234813D9F1PH.txt index 2928d18c77b..d92fd5f3c70 100644 --- a/UFZ/MSBNK-UFZ-WANA234813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA234813D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ifosfamide CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2348155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2348155BE0PH.txt index 65592bfc2d6..d12fd0c7c0f 100644 --- a/UFZ/MSBNK-UFZ-WANA2348155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2348155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ifosfamide CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2348213166PH.txt b/UFZ/MSBNK-UFZ-WANA2348213166PH.txt index d811ce73cf2..b59d53d0ca6 100644 --- a/UFZ/MSBNK-UFZ-WANA2348213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2348213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ifosfamide CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2348237762PH.txt b/UFZ/MSBNK-UFZ-WANA2348237762PH.txt index abd447f2660..da22bfa7acb 100644 --- a/UFZ/MSBNK-UFZ-WANA2348237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2348237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ifosfamide CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA234825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA234825AF82PH.txt index 8081322868d..ce5d7beb499 100644 --- a/UFZ/MSBNK-UFZ-WANA234825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA234825AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ifosfamide CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA235201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA235201AD6CPH.txt index 879c8783f9b..f9d22c36498 100644 --- a/UFZ/MSBNK-UFZ-WANA235201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA235201AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Sulfathiazole CH$NAME: 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA235203B085PH.txt b/UFZ/MSBNK-UFZ-WANA235203B085PH.txt index f3ff7ed368a..79275102b6c 100644 --- a/UFZ/MSBNK-UFZ-WANA235203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA235203B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Sulfathiazole CH$NAME: 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA235205070APH.txt b/UFZ/MSBNK-UFZ-WANA235205070APH.txt index 3a21e2fa1e4..a92850f51c3 100644 --- a/UFZ/MSBNK-UFZ-WANA235205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA235205070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Sulfathiazole CH$NAME: 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA235211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA235211C9CFPH.txt index 149bdc73dcd..6f102c6798b 100644 --- a/UFZ/MSBNK-UFZ-WANA235211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA235211C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Sulfathiazole CH$NAME: 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA235213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA235213D9F1PH.txt index ccc4e30bd88..03d3b423fd6 100644 --- a/UFZ/MSBNK-UFZ-WANA235213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA235213D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Sulfathiazole CH$NAME: 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2352155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2352155BE0PH.txt index bea73382dc9..44be9d3dd77 100644 --- a/UFZ/MSBNK-UFZ-WANA2352155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2352155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Sulfathiazole CH$NAME: 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA237701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA237701AD6CPH.txt index 08c8013bedd..d86d9303d11 100644 --- a/UFZ/MSBNK-UFZ-WANA237701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA237701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bupirimate CH$NAME: [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA237703B085PH.txt b/UFZ/MSBNK-UFZ-WANA237703B085PH.txt index 614a49c2b95..02e47a601e0 100644 --- a/UFZ/MSBNK-UFZ-WANA237703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA237703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bupirimate CH$NAME: [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA237705070APH.txt b/UFZ/MSBNK-UFZ-WANA237705070APH.txt index 1f9ef51952e..0e8a53deb45 100644 --- a/UFZ/MSBNK-UFZ-WANA237705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA237705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bupirimate CH$NAME: [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA237711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA237711C9CFPH.txt index ce7b241f6e7..fe1b5ac6c25 100644 --- a/UFZ/MSBNK-UFZ-WANA237711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA237711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bupirimate CH$NAME: [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA237713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA237713D9F1PH.txt index 1f7b9561e55..7c8a7010aab 100644 --- a/UFZ/MSBNK-UFZ-WANA237713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA237713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bupirimate CH$NAME: [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2377155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2377155BE0PH.txt index 461b3fc8387..0d59e42a6a2 100644 --- a/UFZ/MSBNK-UFZ-WANA2377155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2377155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bupirimate CH$NAME: [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2378213166PH.txt b/UFZ/MSBNK-UFZ-WANA2378213166PH.txt index 7b85036502f..7db96fc96ab 100644 --- a/UFZ/MSBNK-UFZ-WANA2378213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2378213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clothianidin CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2378237762PH.txt b/UFZ/MSBNK-UFZ-WANA2378237762PH.txt index 45cf8b3baaf..9cd16804cbd 100644 --- a/UFZ/MSBNK-UFZ-WANA2378237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2378237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clothianidin CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA237825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA237825AF82PH.txt index 740919f89ba..53d02a2a471 100644 --- a/UFZ/MSBNK-UFZ-WANA237825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA237825AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Clothianidin CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA238011C9CFPH.txt index e789b0203f6..2407e1358f8 100644 --- a/UFZ/MSBNK-UFZ-WANA238011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA238011C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Difenoconazole CH$NAME: 1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA238013D9F1PH.txt index 6e9d0be69a6..bc19e46a8e4 100644 --- a/UFZ/MSBNK-UFZ-WANA238013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238013D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Difenoconazole CH$NAME: 1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2380155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2380155BE0PH.txt index dd077cd1aba..9ccffacd08f 100644 --- a/UFZ/MSBNK-UFZ-WANA2380155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2380155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Difenoconazole CH$NAME: 1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA238201AD6CPH.txt index 28582608d75..8b51ff9dd77 100644 --- a/UFZ/MSBNK-UFZ-WANA238201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA238201AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dodemorph CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238203B085PH.txt b/UFZ/MSBNK-UFZ-WANA238203B085PH.txt index 2e0290b8e5a..ac181d91dfb 100644 --- a/UFZ/MSBNK-UFZ-WANA238203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238203B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dodemorph CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238205070APH.txt b/UFZ/MSBNK-UFZ-WANA238205070APH.txt index ca68af861f2..3efb85767f4 100644 --- a/UFZ/MSBNK-UFZ-WANA238205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA238205070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dodemorph CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA238211C9CFPH.txt index df9ed0f44cf..80446adee2e 100644 --- a/UFZ/MSBNK-UFZ-WANA238211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA238211C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dodemorph CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA238213D9F1PH.txt index 5affc25ebc5..4edcec6c531 100644 --- a/UFZ/MSBNK-UFZ-WANA238213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238213D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dodemorph CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2382155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2382155BE0PH.txt index 44e44f82f7f..34985bb2b22 100644 --- a/UFZ/MSBNK-UFZ-WANA2382155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2382155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dodemorph CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2382213166PH.txt b/UFZ/MSBNK-UFZ-WANA2382213166PH.txt index 0b9f2d31271..28eedd6714c 100644 --- a/UFZ/MSBNK-UFZ-WANA2382213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2382213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dodemorph CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2382237762PH.txt b/UFZ/MSBNK-UFZ-WANA2382237762PH.txt index a66e60f697b..d93af29d9ce 100644 --- a/UFZ/MSBNK-UFZ-WANA2382237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2382237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dodemorph CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA238225AF82PH.txt index d90152e02f9..445fff82c46 100644 --- a/UFZ/MSBNK-UFZ-WANA238225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238225AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dodemorph CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2383213166PH.txt b/UFZ/MSBNK-UFZ-WANA2383213166PH.txt index 1260b9de180..06182b76d72 100644 --- a/UFZ/MSBNK-UFZ-WANA2383213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2383213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenoxycarb CH$NAME: ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA238325AF82PH.txt index bb2cde81f59..4ca1db4cd39 100644 --- a/UFZ/MSBNK-UFZ-WANA238325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238325AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenoxycarb CH$NAME: ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA238401AD6CPH.txt index 19812a50834..741cb4326e0 100644 --- a/UFZ/MSBNK-UFZ-WANA238401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA238401AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenpropidin CH$NAME: 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238403B085PH.txt b/UFZ/MSBNK-UFZ-WANA238403B085PH.txt index d388f3e7e21..f3de9e7af6d 100644 --- a/UFZ/MSBNK-UFZ-WANA238403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238403B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenpropidin CH$NAME: 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238405070APH.txt b/UFZ/MSBNK-UFZ-WANA238405070APH.txt index c1438cc9c40..89810c9fc0b 100644 --- a/UFZ/MSBNK-UFZ-WANA238405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA238405070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fenpropidin CH$NAME: 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA238501AD6CPH.txt index 1ee7d329baf..3c7c86b1bca 100644 --- a/UFZ/MSBNK-UFZ-WANA238501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA238501AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluoxastrobin CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238503B085PH.txt b/UFZ/MSBNK-UFZ-WANA238503B085PH.txt index a2319fb356e..120d22430db 100644 --- a/UFZ/MSBNK-UFZ-WANA238503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238503B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluoxastrobin CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238505070APH.txt b/UFZ/MSBNK-UFZ-WANA238505070APH.txt index 0d8bbcb2111..952f49e2123 100644 --- a/UFZ/MSBNK-UFZ-WANA238505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA238505070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluoxastrobin CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA238511C9CFPH.txt index edd3fde4c8f..de524fd7440 100644 --- a/UFZ/MSBNK-UFZ-WANA238511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA238511C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluoxastrobin CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA238513D9F1PH.txt index 3be85b1d2d3..f0bc2710793 100644 --- a/UFZ/MSBNK-UFZ-WANA238513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238513D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluoxastrobin CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2385155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2385155BE0PH.txt index 16e2d558f96..71ec5a7ae6c 100644 --- a/UFZ/MSBNK-UFZ-WANA2385155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2385155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluoxastrobin CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2385213166PH.txt b/UFZ/MSBNK-UFZ-WANA2385213166PH.txt index 6238a4ccd92..f4d3a5c4bf6 100644 --- a/UFZ/MSBNK-UFZ-WANA2385213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2385213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluoxastrobin CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2385237762PH.txt b/UFZ/MSBNK-UFZ-WANA2385237762PH.txt index cfec9f6585a..5aef411a0d7 100644 --- a/UFZ/MSBNK-UFZ-WANA2385237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2385237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluoxastrobin CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA238525AF82PH.txt index f13118b8504..982c389f22c 100644 --- a/UFZ/MSBNK-UFZ-WANA238525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238525AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluoxastrobin CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA238601AD6CPH.txt index f6b441bbd1f..1e8a20ea2b6 100644 --- a/UFZ/MSBNK-UFZ-WANA238601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA238601AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imidacloprid-urea CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238603B085PH.txt b/UFZ/MSBNK-UFZ-WANA238603B085PH.txt index ba279e120f5..720ed8d2d0b 100644 --- a/UFZ/MSBNK-UFZ-WANA238603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238603B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imidacloprid-urea CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238605070APH.txt b/UFZ/MSBNK-UFZ-WANA238605070APH.txt index f9208447da9..b0ef2e1f022 100644 --- a/UFZ/MSBNK-UFZ-WANA238605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA238605070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imidacloprid-urea CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA238611C9CFPH.txt index 05d79cef15e..22b09868714 100644 --- a/UFZ/MSBNK-UFZ-WANA238611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA238611C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imidacloprid-urea CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA238613D9F1PH.txt index c7f3313e41e..b9ff5b472ff 100644 --- a/UFZ/MSBNK-UFZ-WANA238613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238613D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imidacloprid-urea CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2386155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2386155BE0PH.txt index 781c86f2fc9..3517102b993 100644 --- a/UFZ/MSBNK-UFZ-WANA2386155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2386155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imidacloprid-urea CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA238701AD6CPH.txt index 0e9e03e50d9..872a392cea6 100644 --- a/UFZ/MSBNK-UFZ-WANA238701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA238701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imidacloprid-guanidine CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA238703B085PH.txt b/UFZ/MSBNK-UFZ-WANA238703B085PH.txt index 8a141c1cebc..94e673e9d3a 100644 --- a/UFZ/MSBNK-UFZ-WANA238703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imidacloprid-guanidine CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA238705070APH.txt b/UFZ/MSBNK-UFZ-WANA238705070APH.txt index 543b472b258..083ae2260c6 100644 --- a/UFZ/MSBNK-UFZ-WANA238705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA238705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imidacloprid-guanidine CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA238711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA238711C9CFPH.txt index 437e019619f..3387a15d546 100644 --- a/UFZ/MSBNK-UFZ-WANA238711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA238711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imidacloprid-guanidine CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA238713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA238713D9F1PH.txt index d9f1e75eb02..5502e31dd9e 100644 --- a/UFZ/MSBNK-UFZ-WANA238713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imidacloprid-guanidine CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA2387155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2387155BE0PH.txt index a28c3115cb4..54e2e8f4ee4 100644 --- a/UFZ/MSBNK-UFZ-WANA2387155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2387155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imidacloprid-guanidine CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA2387213166PH.txt b/UFZ/MSBNK-UFZ-WANA2387213166PH.txt index 4ccde95be89..c1d04788429 100644 --- a/UFZ/MSBNK-UFZ-WANA2387213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2387213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imidacloprid-guanidine CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA2387237762PH.txt b/UFZ/MSBNK-UFZ-WANA2387237762PH.txt index bc6d4197aa1..8ef238c59d5 100644 --- a/UFZ/MSBNK-UFZ-WANA2387237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2387237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imidacloprid-guanidine CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA238725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA238725AF82PH.txt index 0c23d65b157..083f167e820 100644 --- a/UFZ/MSBNK-UFZ-WANA238725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238725AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imidacloprid-guanidine CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA238901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA238901AD6CPH.txt index cb6251e4df4..28a972c2752 100644 --- a/UFZ/MSBNK-UFZ-WANA238901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA238901AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Oxadiazone CH$NAME: Oxadiazon CH$NAME: 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one diff --git a/UFZ/MSBNK-UFZ-WANA238903B085PH.txt b/UFZ/MSBNK-UFZ-WANA238903B085PH.txt index f8f77216c3b..9a3fd37576a 100644 --- a/UFZ/MSBNK-UFZ-WANA238903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238903B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Oxadiazone CH$NAME: Oxadiazon CH$NAME: 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one diff --git a/UFZ/MSBNK-UFZ-WANA238905070APH.txt b/UFZ/MSBNK-UFZ-WANA238905070APH.txt index 12f7c892e87..2bb6a23f314 100644 --- a/UFZ/MSBNK-UFZ-WANA238905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA238905070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Oxadiazone CH$NAME: Oxadiazon CH$NAME: 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one diff --git a/UFZ/MSBNK-UFZ-WANA239001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA239001AD6CPH.txt index 92bdcdc42f3..88521d4500f 100644 --- a/UFZ/MSBNK-UFZ-WANA239001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA239001AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propyzamide CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239003B085PH.txt b/UFZ/MSBNK-UFZ-WANA239003B085PH.txt index c99ab382c5e..94885e54957 100644 --- a/UFZ/MSBNK-UFZ-WANA239003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA239003B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propyzamide CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239005070APH.txt b/UFZ/MSBNK-UFZ-WANA239005070APH.txt index f899ccaf298..af4cde16ad0 100644 --- a/UFZ/MSBNK-UFZ-WANA239005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA239005070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propyzamide CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA239011C9CFPH.txt index bdbd7980a90..3da89502978 100644 --- a/UFZ/MSBNK-UFZ-WANA239011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA239011C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propyzamide CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA239013D9F1PH.txt index a5750f918df..5e4d3e10a6a 100644 --- a/UFZ/MSBNK-UFZ-WANA239013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA239013D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propyzamide CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2390155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2390155BE0PH.txt index 613eaa326d1..6576547295a 100644 --- a/UFZ/MSBNK-UFZ-WANA2390155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2390155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propyzamide CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2390213166PH.txt b/UFZ/MSBNK-UFZ-WANA2390213166PH.txt index 9953f10a438..c4f6b1b3e5c 100644 --- a/UFZ/MSBNK-UFZ-WANA2390213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2390213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propyzamide CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2390237762PH.txt b/UFZ/MSBNK-UFZ-WANA2390237762PH.txt index 85273f4c9d9..52a6371d101 100644 --- a/UFZ/MSBNK-UFZ-WANA2390237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2390237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propyzamide CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA239025AF82PH.txt index 8b8f100e1e7..22292caab56 100644 --- a/UFZ/MSBNK-UFZ-WANA239025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA239025AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Propyzamide CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA239201AD6CPH.txt index 07a8a98f073..60a03958799 100644 --- a/UFZ/MSBNK-UFZ-WANA239201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA239201AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinmerac CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239203B085PH.txt b/UFZ/MSBNK-UFZ-WANA239203B085PH.txt index 34bdc1392aa..d01a1858b26 100644 --- a/UFZ/MSBNK-UFZ-WANA239203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA239203B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinmerac CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239205070APH.txt b/UFZ/MSBNK-UFZ-WANA239205070APH.txt index 0d806a886f1..90d75e0db68 100644 --- a/UFZ/MSBNK-UFZ-WANA239205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA239205070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinmerac CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA239211C9CFPH.txt index 1337d3ebb9a..fcc54ed6dba 100644 --- a/UFZ/MSBNK-UFZ-WANA239211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA239211C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinmerac CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA239213D9F1PH.txt index e7b033be338..cb5e07bf01e 100644 --- a/UFZ/MSBNK-UFZ-WANA239213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA239213D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinmerac CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2392155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2392155BE0PH.txt index 4bc5a9acf93..7acc4de4b89 100644 --- a/UFZ/MSBNK-UFZ-WANA2392155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2392155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinmerac CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2392213166PH.txt b/UFZ/MSBNK-UFZ-WANA2392213166PH.txt index e3be4f12948..b420e3505db 100644 --- a/UFZ/MSBNK-UFZ-WANA2392213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2392213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinmerac CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2392237762PH.txt b/UFZ/MSBNK-UFZ-WANA2392237762PH.txt index 2756fea29bb..d4d7daa0d63 100644 --- a/UFZ/MSBNK-UFZ-WANA2392237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2392237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinmerac CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA239225AF82PH.txt index 5240abfdee0..57aaa87e02d 100644 --- a/UFZ/MSBNK-UFZ-WANA239225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA239225AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinmerac CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA239901AD6CPH.txt index 7db04ff349d..263c6ad1779 100644 --- a/UFZ/MSBNK-UFZ-WANA239901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA239901AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Orlistat CH$NAME: [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239903B085PH.txt b/UFZ/MSBNK-UFZ-WANA239903B085PH.txt index aa2a60019af..c2c0f9f783a 100644 --- a/UFZ/MSBNK-UFZ-WANA239903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA239903B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Orlistat CH$NAME: [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239905070APH.txt b/UFZ/MSBNK-UFZ-WANA239905070APH.txt index 80ef119c1cd..b4df06ca12e 100644 --- a/UFZ/MSBNK-UFZ-WANA239905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA239905070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Orlistat CH$NAME: [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA239911C9CFPH.txt index 64ff6181730..77cbbe9e7f2 100644 --- a/UFZ/MSBNK-UFZ-WANA239911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA239911C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Orlistat CH$NAME: [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA239913D9F1PH.txt index d5bdc767f62..cb14fe99231 100644 --- a/UFZ/MSBNK-UFZ-WANA239913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA239913D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Orlistat CH$NAME: [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA240001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA240001AD6CPH.txt index df5cb87353d..70ad76376a5 100644 --- a/UFZ/MSBNK-UFZ-WANA240001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA240001AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Sulfadimethoxine CH$NAME: 4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA240003B085PH.txt b/UFZ/MSBNK-UFZ-WANA240003B085PH.txt index 1e64493247c..74c77691a17 100644 --- a/UFZ/MSBNK-UFZ-WANA240003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA240003B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Sulfadimethoxine CH$NAME: 4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA240005070APH.txt b/UFZ/MSBNK-UFZ-WANA240005070APH.txt index 9b456ef57c7..bb4999e8401 100644 --- a/UFZ/MSBNK-UFZ-WANA240005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA240005070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Sulfadimethoxine CH$NAME: 4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA240401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA240401AD6CPH.txt index 3d3d98b597f..b7decbfd19d 100644 --- a/UFZ/MSBNK-UFZ-WANA240401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA240401AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzocain CH$NAME: Benzocaine CH$NAME: ethyl 4-aminobenzoate diff --git a/UFZ/MSBNK-UFZ-WANA240403B085PH.txt b/UFZ/MSBNK-UFZ-WANA240403B085PH.txt index 38fd1fb720f..b86227a4c54 100644 --- a/UFZ/MSBNK-UFZ-WANA240403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA240403B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzocain CH$NAME: Benzocaine CH$NAME: ethyl 4-aminobenzoate diff --git a/UFZ/MSBNK-UFZ-WANA240405070APH.txt b/UFZ/MSBNK-UFZ-WANA240405070APH.txt index 0788d328d26..affbfed8291 100644 --- a/UFZ/MSBNK-UFZ-WANA240405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA240405070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzocain CH$NAME: Benzocaine CH$NAME: ethyl 4-aminobenzoate diff --git a/UFZ/MSBNK-UFZ-WANA240411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA240411C9CFPH.txt index 2d44dbf02d1..14968058c80 100644 --- a/UFZ/MSBNK-UFZ-WANA240411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA240411C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzocain CH$NAME: Benzocaine CH$NAME: ethyl 4-aminobenzoate diff --git a/UFZ/MSBNK-UFZ-WANA240413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA240413D9F1PH.txt index 89ba84816c1..35de2502d1d 100644 --- a/UFZ/MSBNK-UFZ-WANA240413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA240413D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzocain CH$NAME: Benzocaine CH$NAME: ethyl 4-aminobenzoate diff --git a/UFZ/MSBNK-UFZ-WANA2404155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2404155BE0PH.txt index c534e7a0892..b9880f96652 100644 --- a/UFZ/MSBNK-UFZ-WANA2404155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2404155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzocain CH$NAME: Benzocaine CH$NAME: ethyl 4-aminobenzoate diff --git a/UFZ/MSBNK-UFZ-WANA2404213166PH.txt b/UFZ/MSBNK-UFZ-WANA2404213166PH.txt index 220b12c914a..62a68388840 100644 --- a/UFZ/MSBNK-UFZ-WANA2404213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2404213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzocain CH$NAME: Benzocaine CH$NAME: ethyl 4-aminobenzoate diff --git a/UFZ/MSBNK-UFZ-WANA2404237762PH.txt b/UFZ/MSBNK-UFZ-WANA2404237762PH.txt index 715cbb28030..242911a2a45 100644 --- a/UFZ/MSBNK-UFZ-WANA2404237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2404237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzocain CH$NAME: Benzocaine CH$NAME: ethyl 4-aminobenzoate diff --git a/UFZ/MSBNK-UFZ-WANA240425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA240425AF82PH.txt index 95b1202a61d..99f461be1a4 100644 --- a/UFZ/MSBNK-UFZ-WANA240425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA240425AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzocain CH$NAME: Benzocaine CH$NAME: ethyl 4-aminobenzoate diff --git a/UFZ/MSBNK-UFZ-WANA240511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA240511C9CFPH.txt index 9089026e8bb..b72402e4e58 100644 --- a/UFZ/MSBNK-UFZ-WANA240511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA240511C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metoprolol acid CH$NAME: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA240513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA240513D9F1PH.txt index 4bcfaddae06..481edb91288 100644 --- a/UFZ/MSBNK-UFZ-WANA240513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA240513D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metoprolol acid CH$NAME: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2405155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2405155BE0PH.txt index b69fd494410..549edea6009 100644 --- a/UFZ/MSBNK-UFZ-WANA2405155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2405155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metoprolol acid CH$NAME: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2405213166PH.txt b/UFZ/MSBNK-UFZ-WANA2405213166PH.txt index 9f4baa8b1c0..57ce83ff7e5 100644 --- a/UFZ/MSBNK-UFZ-WANA2405213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2405213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metoprolol acid CH$NAME: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2405237762PH.txt b/UFZ/MSBNK-UFZ-WANA2405237762PH.txt index dd478b248a3..7e5b8a62a93 100644 --- a/UFZ/MSBNK-UFZ-WANA2405237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2405237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metoprolol acid CH$NAME: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA240525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA240525AF82PH.txt index db1b16cc1a8..df03a82cde8 100644 --- a/UFZ/MSBNK-UFZ-WANA240525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA240525AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metoprolol acid CH$NAME: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA240601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA240601AD6CPH.txt index 6c9d2a346ca..335e788e034 100644 --- a/UFZ/MSBNK-UFZ-WANA240601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA240601AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bifonazol CH$NAME: Bifonazole CH$NAME: 1-[phenyl-(4-phenylphenyl)methyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA240603B085PH.txt b/UFZ/MSBNK-UFZ-WANA240603B085PH.txt index 61270104ac3..acd9cb92aa2 100644 --- a/UFZ/MSBNK-UFZ-WANA240603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA240603B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bifonazol CH$NAME: Bifonazole CH$NAME: 1-[phenyl-(4-phenylphenyl)methyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA240605070APH.txt b/UFZ/MSBNK-UFZ-WANA240605070APH.txt index 32087398f80..b5c8b3f3976 100644 --- a/UFZ/MSBNK-UFZ-WANA240605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA240605070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bifonazol CH$NAME: Bifonazole CH$NAME: 1-[phenyl-(4-phenylphenyl)methyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA240611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA240611C9CFPH.txt index e517c08ed21..891af1536d4 100644 --- a/UFZ/MSBNK-UFZ-WANA240611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA240611C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bifonazol CH$NAME: Bifonazole CH$NAME: 1-[phenyl-(4-phenylphenyl)methyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA240613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA240613D9F1PH.txt index c3321d5bd59..1cfbbb9163a 100644 --- a/UFZ/MSBNK-UFZ-WANA240613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA240613D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bifonazol CH$NAME: Bifonazole CH$NAME: 1-[phenyl-(4-phenylphenyl)methyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA2406155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2406155BE0PH.txt index 46f5436a955..ffd293a06ab 100644 --- a/UFZ/MSBNK-UFZ-WANA2406155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2406155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Bifonazol CH$NAME: Bifonazole CH$NAME: 1-[phenyl-(4-phenylphenyl)methyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA240801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA240801AD6CPH.txt index fd8f44fdb35..e3892406d28 100644 --- a/UFZ/MSBNK-UFZ-WANA240801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA240801AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ebastin CH$NAME: Ebastine CH$NAME: 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one diff --git a/UFZ/MSBNK-UFZ-WANA240803B085PH.txt b/UFZ/MSBNK-UFZ-WANA240803B085PH.txt index 81c99eee944..a27e80ff4f6 100644 --- a/UFZ/MSBNK-UFZ-WANA240803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA240803B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ebastin CH$NAME: Ebastine CH$NAME: 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one diff --git a/UFZ/MSBNK-UFZ-WANA240805070APH.txt b/UFZ/MSBNK-UFZ-WANA240805070APH.txt index fa6afcb5a3f..c22f2c483b7 100644 --- a/UFZ/MSBNK-UFZ-WANA240805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA240805070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ebastin CH$NAME: Ebastine CH$NAME: 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one diff --git a/UFZ/MSBNK-UFZ-WANA2408213166PH.txt b/UFZ/MSBNK-UFZ-WANA2408213166PH.txt index 28aafcf8afa..a04f78ebe58 100644 --- a/UFZ/MSBNK-UFZ-WANA2408213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2408213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ebastin CH$NAME: Ebastine CH$NAME: 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one diff --git a/UFZ/MSBNK-UFZ-WANA2408237762PH.txt b/UFZ/MSBNK-UFZ-WANA2408237762PH.txt index 4dbf35b17a1..88f35855a33 100644 --- a/UFZ/MSBNK-UFZ-WANA2408237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2408237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ebastin CH$NAME: Ebastine CH$NAME: 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one diff --git a/UFZ/MSBNK-UFZ-WANA240825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA240825AF82PH.txt index 223a2b641f0..4078ea7c3a6 100644 --- a/UFZ/MSBNK-UFZ-WANA240825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA240825AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ebastin CH$NAME: Ebastine CH$NAME: 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one diff --git a/UFZ/MSBNK-UFZ-WANA241201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA241201AD6CPH.txt index ce7f3936d5c..33136752ea0 100644 --- a/UFZ/MSBNK-UFZ-WANA241201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA241201AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Oxybutynin CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA241203B085PH.txt b/UFZ/MSBNK-UFZ-WANA241203B085PH.txt index dca9dc3c970..5cfa70be90b 100644 --- a/UFZ/MSBNK-UFZ-WANA241203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA241203B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Oxybutynin CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA241205070APH.txt b/UFZ/MSBNK-UFZ-WANA241205070APH.txt index dc46e424ed7..3e1e34bbda4 100644 --- a/UFZ/MSBNK-UFZ-WANA241205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA241205070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Oxybutynin CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA241211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA241211C9CFPH.txt index f49b98fa6f4..376f6f389ee 100644 --- a/UFZ/MSBNK-UFZ-WANA241211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA241211C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Oxybutynin CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA241213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA241213D9F1PH.txt index 8e3ec31d000..097d959e6df 100644 --- a/UFZ/MSBNK-UFZ-WANA241213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA241213D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Oxybutynin CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2412155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2412155BE0PH.txt index 1796f0e17bd..190239ee4e6 100644 --- a/UFZ/MSBNK-UFZ-WANA2412155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2412155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Oxybutynin CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2412213166PH.txt b/UFZ/MSBNK-UFZ-WANA2412213166PH.txt index d04677100a6..10b4aea193b 100644 --- a/UFZ/MSBNK-UFZ-WANA2412213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2412213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Oxybutynin CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2412237762PH.txt b/UFZ/MSBNK-UFZ-WANA2412237762PH.txt index 20e20a341c7..9d66f25db84 100644 --- a/UFZ/MSBNK-UFZ-WANA2412237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2412237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Oxybutynin CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA241225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA241225AF82PH.txt index 92a996f812d..7d02791d81c 100644 --- a/UFZ/MSBNK-UFZ-WANA241225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA241225AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Oxybutynin CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2413213166PH.txt b/UFZ/MSBNK-UFZ-WANA2413213166PH.txt index d2d1f431b66..923e75af2a1 100644 --- a/UFZ/MSBNK-UFZ-WANA2413213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2413213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Nitrendipin CH$NAME: Nitrendipine CH$NAME: 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA2413237762PH.txt b/UFZ/MSBNK-UFZ-WANA2413237762PH.txt index e48de199268..e4113185f6d 100644 --- a/UFZ/MSBNK-UFZ-WANA2413237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2413237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Nitrendipin CH$NAME: Nitrendipine CH$NAME: 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA241325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA241325AF82PH.txt index 9e96e359b97..54fea11ee7f 100644 --- a/UFZ/MSBNK-UFZ-WANA241325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA241325AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Nitrendipin CH$NAME: Nitrendipine CH$NAME: 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA242801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA242801AD6CPH.txt index ee61004801c..2da0565b397 100644 --- a/UFZ/MSBNK-UFZ-WANA242801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA242801AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Medroxyprogesteroneacetate CH$NAME: Medroxyprogesterone acetate CH$NAME: [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate diff --git a/UFZ/MSBNK-UFZ-WANA242803B085PH.txt b/UFZ/MSBNK-UFZ-WANA242803B085PH.txt index 543774bdddc..b64d8dfb037 100644 --- a/UFZ/MSBNK-UFZ-WANA242803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA242803B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Medroxyprogesteroneacetate CH$NAME: Medroxyprogesterone acetate CH$NAME: [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate diff --git a/UFZ/MSBNK-UFZ-WANA242805070APH.txt b/UFZ/MSBNK-UFZ-WANA242805070APH.txt index 39ee4913942..be20cf25261 100644 --- a/UFZ/MSBNK-UFZ-WANA242805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA242805070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Medroxyprogesteroneacetate CH$NAME: Medroxyprogesterone acetate CH$NAME: [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate diff --git a/UFZ/MSBNK-UFZ-WANA242913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA242913D9F1PH.txt index e8da8bfff99..c4266b3c473 100644 --- a/UFZ/MSBNK-UFZ-WANA242913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA242913D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Megestrol-17-acetate CH$NAME: Megestrol acetate CH$NAME: [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate diff --git a/UFZ/MSBNK-UFZ-WANA2429155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2429155BE0PH.txt index d34cd16469a..5fe7ae5634b 100644 --- a/UFZ/MSBNK-UFZ-WANA2429155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2429155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Megestrol-17-acetate CH$NAME: Megestrol acetate CH$NAME: [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate diff --git a/UFZ/MSBNK-UFZ-WANA243101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA243101AD6CPH.txt index 01582f21298..cb2685f0e8b 100644 --- a/UFZ/MSBNK-UFZ-WANA243101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA243101AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 7-Amino-4-methylcoumarin CH$NAME: 7-amino-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243103B085PH.txt b/UFZ/MSBNK-UFZ-WANA243103B085PH.txt index 483e3047687..8755a0dee51 100644 --- a/UFZ/MSBNK-UFZ-WANA243103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA243103B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 7-Amino-4-methylcoumarin CH$NAME: 7-amino-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243105070APH.txt b/UFZ/MSBNK-UFZ-WANA243105070APH.txt index 3134fbcfa2a..3acdf525939 100644 --- a/UFZ/MSBNK-UFZ-WANA243105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA243105070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 7-Amino-4-methylcoumarin CH$NAME: 7-amino-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA243111C9CFPH.txt index ecd99744396..27f5fe1e39c 100644 --- a/UFZ/MSBNK-UFZ-WANA243111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA243111C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 7-Amino-4-methylcoumarin CH$NAME: 7-amino-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA243113D9F1PH.txt index 5b0025bd1fa..e00f6f4e493 100644 --- a/UFZ/MSBNK-UFZ-WANA243113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA243113D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 7-Amino-4-methylcoumarin CH$NAME: 7-amino-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2431155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2431155BE0PH.txt index 19a4c8659e9..c63221068f9 100644 --- a/UFZ/MSBNK-UFZ-WANA2431155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2431155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 7-Amino-4-methylcoumarin CH$NAME: 7-amino-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2431213166PH.txt b/UFZ/MSBNK-UFZ-WANA2431213166PH.txt index 08abb907d01..55a17a7ae4f 100644 --- a/UFZ/MSBNK-UFZ-WANA2431213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2431213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 7-Amino-4-methylcoumarin CH$NAME: 7-amino-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2431237762PH.txt b/UFZ/MSBNK-UFZ-WANA2431237762PH.txt index 32556d9d5ef..4482bae8d6b 100644 --- a/UFZ/MSBNK-UFZ-WANA2431237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2431237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 7-Amino-4-methylcoumarin CH$NAME: 7-amino-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA243125AF82PH.txt index 6d6d9394c41..c1c60eb21cc 100644 --- a/UFZ/MSBNK-UFZ-WANA243125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA243125AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 7-Amino-4-methylcoumarin CH$NAME: 7-amino-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA243201AD6CPH.txt index c266001c2a1..8c7fb08bbc7 100644 --- a/UFZ/MSBNK-UFZ-WANA243201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA243201AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2(4-morpholinyl)benzothiazole CH$NAME: 2-(4-Morpholinyl)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-yl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA243203B085PH.txt b/UFZ/MSBNK-UFZ-WANA243203B085PH.txt index 9a938f7ac11..b56e4bb8405 100644 --- a/UFZ/MSBNK-UFZ-WANA243203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA243203B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2(4-morpholinyl)benzothiazole CH$NAME: 2-(4-Morpholinyl)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-yl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA243205070APH.txt b/UFZ/MSBNK-UFZ-WANA243205070APH.txt index bf275b1d778..0b162d42fcd 100644 --- a/UFZ/MSBNK-UFZ-WANA243205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA243205070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2(4-morpholinyl)benzothiazole CH$NAME: 2-(4-Morpholinyl)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-yl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA243211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA243211C9CFPH.txt index 48cd86214c6..7ccbf0d8dfa 100644 --- a/UFZ/MSBNK-UFZ-WANA243211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA243211C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2(4-morpholinyl)benzothiazole CH$NAME: 2-(4-Morpholinyl)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-yl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA243213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA243213D9F1PH.txt index 94ef3020b28..ddf3753b051 100644 --- a/UFZ/MSBNK-UFZ-WANA243213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA243213D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2(4-morpholinyl)benzothiazole CH$NAME: 2-(4-Morpholinyl)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-yl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA2432155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2432155BE0PH.txt index ce8fa9e109a..5f4e8c33648 100644 --- a/UFZ/MSBNK-UFZ-WANA2432155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2432155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2(4-morpholinyl)benzothiazole CH$NAME: 2-(4-Morpholinyl)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-yl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA243301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA243301AD6CPH.txt index ffab67f9df7..dcad00057f3 100644 --- a/UFZ/MSBNK-UFZ-WANA243301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA243301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Morpholinothiobenzothiazole CH$NAME: 2-(Morpholinothio)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA243303B085PH.txt b/UFZ/MSBNK-UFZ-WANA243303B085PH.txt index 7734dfd4d18..8a01a901d01 100644 --- a/UFZ/MSBNK-UFZ-WANA243303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA243303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Morpholinothiobenzothiazole CH$NAME: 2-(Morpholinothio)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA243305070APH.txt b/UFZ/MSBNK-UFZ-WANA243305070APH.txt index 8d6a9774ef1..bf8eac508ca 100644 --- a/UFZ/MSBNK-UFZ-WANA243305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA243305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Morpholinothiobenzothiazole CH$NAME: 2-(Morpholinothio)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA243311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA243311C9CFPH.txt index 57fd3eff09a..ca8c3236edf 100644 --- a/UFZ/MSBNK-UFZ-WANA243311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA243311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Morpholinothiobenzothiazole CH$NAME: 2-(Morpholinothio)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA243313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA243313D9F1PH.txt index d68d912a222..7000b5a0eea 100644 --- a/UFZ/MSBNK-UFZ-WANA243313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA243313D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Morpholinothiobenzothiazole CH$NAME: 2-(Morpholinothio)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA2433155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2433155BE0PH.txt index 321a01794d2..5e7118162e4 100644 --- a/UFZ/MSBNK-UFZ-WANA2433155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2433155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Morpholinothiobenzothiazole CH$NAME: 2-(Morpholinothio)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA2433213166PH.txt b/UFZ/MSBNK-UFZ-WANA2433213166PH.txt index 48f0ce50442..820befa9ca2 100644 --- a/UFZ/MSBNK-UFZ-WANA2433213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2433213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Morpholinothiobenzothiazole CH$NAME: 2-(Morpholinothio)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA2433237762PH.txt b/UFZ/MSBNK-UFZ-WANA2433237762PH.txt index 1a03ec04093..4fbf64ee8bc 100644 --- a/UFZ/MSBNK-UFZ-WANA2433237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2433237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Morpholinothiobenzothiazole CH$NAME: 2-(Morpholinothio)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA243325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA243325AF82PH.txt index 935c7788cf4..3e0f5cd9585 100644 --- a/UFZ/MSBNK-UFZ-WANA243325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA243325AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Morpholinothiobenzothiazole CH$NAME: 2-(Morpholinothio)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA243411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA243411C9CFPH.txt index e3e3df23296..92abdb5a4b2 100644 --- a/UFZ/MSBNK-UFZ-WANA243411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA243411C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 7-Diethylamino-4-methylcoumarin CH$NAME: 7-(diethylamino)-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA243413D9F1PH.txt index 1a947e631b5..d4b24ab7e48 100644 --- a/UFZ/MSBNK-UFZ-WANA243413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA243413D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 7-Diethylamino-4-methylcoumarin CH$NAME: 7-(diethylamino)-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2434155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2434155BE0PH.txt index 73cfe31fce5..4cedf0ea5ab 100644 --- a/UFZ/MSBNK-UFZ-WANA2434155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2434155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 7-Diethylamino-4-methylcoumarin CH$NAME: 7-(diethylamino)-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2434213166PH.txt b/UFZ/MSBNK-UFZ-WANA2434213166PH.txt index 1a7c42a7144..a7421e76750 100644 --- a/UFZ/MSBNK-UFZ-WANA2434213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2434213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 7-Diethylamino-4-methylcoumarin CH$NAME: 7-(diethylamino)-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2434237762PH.txt b/UFZ/MSBNK-UFZ-WANA2434237762PH.txt index eb999e34616..56785b2dec3 100644 --- a/UFZ/MSBNK-UFZ-WANA2434237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2434237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 7-Diethylamino-4-methylcoumarin CH$NAME: 7-(diethylamino)-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA243425AF82PH.txt index f4f9279d3e7..47894285380 100644 --- a/UFZ/MSBNK-UFZ-WANA243425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA243425AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 7-Diethylamino-4-methylcoumarin CH$NAME: 7-(diethylamino)-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA243801AD6CPH.txt index ddd4dd79315..cb8167757da 100644 --- a/UFZ/MSBNK-UFZ-WANA243801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA243801AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Cyclohexyl-2-benzothiazole-amine CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243803B085PH.txt b/UFZ/MSBNK-UFZ-WANA243803B085PH.txt index 5068f523a7f..a96c1889dbc 100644 --- a/UFZ/MSBNK-UFZ-WANA243803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA243803B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Cyclohexyl-2-benzothiazole-amine CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243805070APH.txt b/UFZ/MSBNK-UFZ-WANA243805070APH.txt index f81cbd48b6a..3903de81c95 100644 --- a/UFZ/MSBNK-UFZ-WANA243805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA243805070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Cyclohexyl-2-benzothiazole-amine CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA243811C9CFPH.txt index 94ab5fbf27d..7b1ecd221bd 100644 --- a/UFZ/MSBNK-UFZ-WANA243811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA243811C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Cyclohexyl-2-benzothiazole-amine CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA243813D9F1PH.txt index 9a364e7f4d3..66409ed9331 100644 --- a/UFZ/MSBNK-UFZ-WANA243813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA243813D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Cyclohexyl-2-benzothiazole-amine CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2438155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2438155BE0PH.txt index 2fa1bfe689f..64bac9b7136 100644 --- a/UFZ/MSBNK-UFZ-WANA2438155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2438155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Cyclohexyl-2-benzothiazole-amine CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2438213166PH.txt b/UFZ/MSBNK-UFZ-WANA2438213166PH.txt index cdd65ba4b02..179cf78eb01 100644 --- a/UFZ/MSBNK-UFZ-WANA2438213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2438213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Cyclohexyl-2-benzothiazole-amine CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2438237762PH.txt b/UFZ/MSBNK-UFZ-WANA2438237762PH.txt index 54e4a1d5048..94aaae03bed 100644 --- a/UFZ/MSBNK-UFZ-WANA2438237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2438237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Cyclohexyl-2-benzothiazole-amine CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA243825AF82PH.txt index 79de34f2f8c..dd749221002 100644 --- a/UFZ/MSBNK-UFZ-WANA243825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA243825AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Cyclohexyl-2-benzothiazole-amine CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA245601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA245601AD6CPH.txt index 893ea44ccf4..444e87cadc4 100644 --- a/UFZ/MSBNK-UFZ-WANA245601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA245601AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Velvione CH$NAME: cyclohexadec-5-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA245603B085PH.txt b/UFZ/MSBNK-UFZ-WANA245603B085PH.txt index 6bcd824a863..54f73f12780 100644 --- a/UFZ/MSBNK-UFZ-WANA245603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA245603B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Velvione CH$NAME: cyclohexadec-5-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA245605070APH.txt b/UFZ/MSBNK-UFZ-WANA245605070APH.txt index 0c081bfc158..30774b9bdd6 100644 --- a/UFZ/MSBNK-UFZ-WANA245605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA245605070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Velvione CH$NAME: cyclohexadec-5-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA245611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA245611C9CFPH.txt index b5516a41df8..f0bd994b896 100644 --- a/UFZ/MSBNK-UFZ-WANA245611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA245611C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Velvione CH$NAME: cyclohexadec-5-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA245613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA245613D9F1PH.txt index 43c862016e8..f02944687ae 100644 --- a/UFZ/MSBNK-UFZ-WANA245613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA245613D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Velvione CH$NAME: cyclohexadec-5-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2456155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2456155BE0PH.txt index 66514116d1a..64ff817247d 100644 --- a/UFZ/MSBNK-UFZ-WANA2456155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2456155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Velvione CH$NAME: cyclohexadec-5-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2456213166PH.txt b/UFZ/MSBNK-UFZ-WANA2456213166PH.txt index ef1eb84425a..10df3cac40b 100644 --- a/UFZ/MSBNK-UFZ-WANA2456213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2456213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Velvione CH$NAME: cyclohexadec-5-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2456237762PH.txt b/UFZ/MSBNK-UFZ-WANA2456237762PH.txt index 3a630cfa59e..3254797ac7e 100644 --- a/UFZ/MSBNK-UFZ-WANA2456237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2456237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Velvione CH$NAME: cyclohexadec-5-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA245625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA245625AF82PH.txt index 2e851e7648a..7d1072b7a6b 100644 --- a/UFZ/MSBNK-UFZ-WANA245625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA245625AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Velvione CH$NAME: cyclohexadec-5-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA246011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA246011C9CFPH.txt index d3477a3213d..921a7551468 100644 --- a/UFZ/MSBNK-UFZ-WANA246011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA246011C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Allethrin CH$NAME: (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA246013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA246013D9F1PH.txt index f6ced596939..9e5c538f97e 100644 --- a/UFZ/MSBNK-UFZ-WANA246013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA246013D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Allethrin CH$NAME: (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2460155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2460155BE0PH.txt index 7262f5c90d3..b30178eca81 100644 --- a/UFZ/MSBNK-UFZ-WANA2460155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2460155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Allethrin CH$NAME: (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA248201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA248201AD6CPH.txt index c5b90ff089f..d7956ced571 100644 --- a/UFZ/MSBNK-UFZ-WANA248201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA248201AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Nitroquinoline-1-oxide CH$NAME: 4-Nitroquinoline N-oxide CH$NAME: 4-nitro-1-oxidoquinolin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA248203B085PH.txt b/UFZ/MSBNK-UFZ-WANA248203B085PH.txt index 712107b5835..daf149e9fb2 100644 --- a/UFZ/MSBNK-UFZ-WANA248203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA248203B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Nitroquinoline-1-oxide CH$NAME: 4-Nitroquinoline N-oxide CH$NAME: 4-nitro-1-oxidoquinolin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA248205070APH.txt b/UFZ/MSBNK-UFZ-WANA248205070APH.txt index cbdef57262e..ebf81d2111c 100644 --- a/UFZ/MSBNK-UFZ-WANA248205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA248205070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Nitroquinoline-1-oxide CH$NAME: 4-Nitroquinoline N-oxide CH$NAME: 4-nitro-1-oxidoquinolin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA2482213166PH.txt b/UFZ/MSBNK-UFZ-WANA2482213166PH.txt index 60712f83b99..6ef86703135 100644 --- a/UFZ/MSBNK-UFZ-WANA2482213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2482213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Nitroquinoline-1-oxide CH$NAME: 4-Nitroquinoline N-oxide CH$NAME: 4-nitro-1-oxidoquinolin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA2482237762PH.txt b/UFZ/MSBNK-UFZ-WANA2482237762PH.txt index 297f34bee60..e09572ae4fe 100644 --- a/UFZ/MSBNK-UFZ-WANA2482237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2482237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Nitroquinoline-1-oxide CH$NAME: 4-Nitroquinoline N-oxide CH$NAME: 4-nitro-1-oxidoquinolin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA248225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA248225AF82PH.txt index d3727175bd7..de8411d7a67 100644 --- a/UFZ/MSBNK-UFZ-WANA248225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA248225AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Nitroquinoline-1-oxide CH$NAME: 4-Nitroquinoline N-oxide CH$NAME: 4-nitro-1-oxidoquinolin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA248301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA248301AD6CPH.txt index 7af2e802014..43d2b9b4140 100644 --- a/UFZ/MSBNK-UFZ-WANA248301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA248301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acridone CH$NAME: 10H-acridin-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA248303B085PH.txt b/UFZ/MSBNK-UFZ-WANA248303B085PH.txt index abd74833455..500173276ce 100644 --- a/UFZ/MSBNK-UFZ-WANA248303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA248303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acridone CH$NAME: 10H-acridin-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA248305070APH.txt b/UFZ/MSBNK-UFZ-WANA248305070APH.txt index e9fe12f6152..2c01374f008 100644 --- a/UFZ/MSBNK-UFZ-WANA248305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA248305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acridone CH$NAME: 10H-acridin-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA248311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA248311C9CFPH.txt index 9879bafcbfe..0d38d83b546 100644 --- a/UFZ/MSBNK-UFZ-WANA248311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA248311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acridone CH$NAME: 10H-acridin-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA248313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA248313D9F1PH.txt index 6347c439f9a..5b0deac7722 100644 --- a/UFZ/MSBNK-UFZ-WANA248313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA248313D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acridone CH$NAME: 10H-acridin-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2483155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2483155BE0PH.txt index fd970539fa1..b514ffe87fd 100644 --- a/UFZ/MSBNK-UFZ-WANA2483155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2483155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acridone CH$NAME: 10H-acridin-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2483213166PH.txt b/UFZ/MSBNK-UFZ-WANA2483213166PH.txt index 48a27ec3b07..803a7740704 100644 --- a/UFZ/MSBNK-UFZ-WANA2483213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2483213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acridone CH$NAME: 10H-acridin-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2483237762PH.txt b/UFZ/MSBNK-UFZ-WANA2483237762PH.txt index 8706d510782..62ad6d89f6f 100644 --- a/UFZ/MSBNK-UFZ-WANA2483237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2483237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acridone CH$NAME: 10H-acridin-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA248325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA248325AF82PH.txt index 5be2f5f9038..383ec8cb7a2 100644 --- a/UFZ/MSBNK-UFZ-WANA248325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA248325AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Acridone CH$NAME: 10H-acridin-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA250201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA250201AD6CPH.txt index bfe6fcc2253..990c6bbce6d 100644 --- a/UFZ/MSBNK-UFZ-WANA250201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA250201AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Amino-3-methyl-imidazo[4,5-f]quinoline (IQ) CH$NAME: 2-Amino-3-methylimidazo(4,5-f)quinoline CH$NAME: 3-methylimidazo[4,5-f]quinolin-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA250203B085PH.txt b/UFZ/MSBNK-UFZ-WANA250203B085PH.txt index f2340f17c66..8dc5bc1806b 100644 --- a/UFZ/MSBNK-UFZ-WANA250203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA250203B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Amino-3-methyl-imidazo[4,5-f]quinoline (IQ) CH$NAME: 2-Amino-3-methylimidazo(4,5-f)quinoline CH$NAME: 3-methylimidazo[4,5-f]quinolin-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA250205070APH.txt b/UFZ/MSBNK-UFZ-WANA250205070APH.txt index f3d6049f5f2..074778eece5 100644 --- a/UFZ/MSBNK-UFZ-WANA250205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA250205070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Amino-3-methyl-imidazo[4,5-f]quinoline (IQ) CH$NAME: 2-Amino-3-methylimidazo(4,5-f)quinoline CH$NAME: 3-methylimidazo[4,5-f]quinolin-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA2621237762PM.txt b/UFZ/MSBNK-UFZ-WANA2621237762PM.txt index dfddec584b7..b6063fb71f5 100644 --- a/UFZ/MSBNK-UFZ-WANA2621237762PM.txt +++ b/UFZ/MSBNK-UFZ-WANA2621237762PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Aminopyridine CH$NAME: pyridin-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA262125AF82PM.txt b/UFZ/MSBNK-UFZ-WANA262125AF82PM.txt index e502063658c..1781732c880 100644 --- a/UFZ/MSBNK-UFZ-WANA262125AF82PM.txt +++ b/UFZ/MSBNK-UFZ-WANA262125AF82PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Aminopyridine CH$NAME: pyridin-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA262501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA262501AD6CPH.txt index c182ceb1b0e..4eb670734e9 100644 --- a/UFZ/MSBNK-UFZ-WANA262501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA262501AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Nitroaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6N2O2 diff --git a/UFZ/MSBNK-UFZ-WANA262503B085PH.txt b/UFZ/MSBNK-UFZ-WANA262503B085PH.txt index 58ab1218d2e..a67160db21a 100644 --- a/UFZ/MSBNK-UFZ-WANA262503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA262503B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Nitroaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6N2O2 diff --git a/UFZ/MSBNK-UFZ-WANA262505070APH.txt b/UFZ/MSBNK-UFZ-WANA262505070APH.txt index fdd9d636265..51a00d75f90 100644 --- a/UFZ/MSBNK-UFZ-WANA262505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA262505070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Nitroaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6N2O2 diff --git a/UFZ/MSBNK-UFZ-WANA262511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA262511C9CFPH.txt index 067b8fd1322..c37c3ed8799 100644 --- a/UFZ/MSBNK-UFZ-WANA262511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA262511C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Nitroaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6N2O2 diff --git a/UFZ/MSBNK-UFZ-WANA262513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA262513D9F1PH.txt index 8d2955af9e8..bb90554372b 100644 --- a/UFZ/MSBNK-UFZ-WANA262513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA262513D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Nitroaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6N2O2 diff --git a/UFZ/MSBNK-UFZ-WANA2625155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2625155BE0PH.txt index 6202790aa15..ed5664c80fc 100644 --- a/UFZ/MSBNK-UFZ-WANA2625155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2625155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Nitroaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6N2O2 diff --git a/UFZ/MSBNK-UFZ-WANA2625213166PH.txt b/UFZ/MSBNK-UFZ-WANA2625213166PH.txt index bd3b171e514..da94d7b56aa 100644 --- a/UFZ/MSBNK-UFZ-WANA2625213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2625213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Nitroaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6N2O2 diff --git a/UFZ/MSBNK-UFZ-WANA2625237762PH.txt b/UFZ/MSBNK-UFZ-WANA2625237762PH.txt index 94018cd7819..761143f52e4 100644 --- a/UFZ/MSBNK-UFZ-WANA2625237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2625237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Nitroaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6N2O2 diff --git a/UFZ/MSBNK-UFZ-WANA262525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA262525AF82PH.txt index 53dbf2195e8..4c9b1c1ecbc 100644 --- a/UFZ/MSBNK-UFZ-WANA262525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA262525AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Nitroaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6N2O2 diff --git a/UFZ/MSBNK-UFZ-WANA263101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA263101AD6CPH.txt index 0d67fe86615..220887d3fa1 100644 --- a/UFZ/MSBNK-UFZ-WANA263101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA263101AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Aminobiphenyl CH$NAME: 2-phenylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA263103B085PH.txt b/UFZ/MSBNK-UFZ-WANA263103B085PH.txt index 1d45489c379..52e29304429 100644 --- a/UFZ/MSBNK-UFZ-WANA263103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA263103B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Aminobiphenyl CH$NAME: 2-phenylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA263105070APH.txt b/UFZ/MSBNK-UFZ-WANA263105070APH.txt index 384f8e8d619..15f2efb7051 100644 --- a/UFZ/MSBNK-UFZ-WANA263105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA263105070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Aminobiphenyl CH$NAME: 2-phenylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA263111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA263111C9CFPH.txt index 3d7af64e45c..388116704c8 100644 --- a/UFZ/MSBNK-UFZ-WANA263111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA263111C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Aminobiphenyl CH$NAME: 2-phenylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA263113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA263113D9F1PH.txt index 012599a6f95..a3890a41f6e 100644 --- a/UFZ/MSBNK-UFZ-WANA263113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA263113D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Aminobiphenyl CH$NAME: 2-phenylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2631155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2631155BE0PH.txt index 8fb556dea6d..66e28115e5c 100644 --- a/UFZ/MSBNK-UFZ-WANA2631155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2631155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Aminobiphenyl CH$NAME: 2-phenylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2631213166PH.txt b/UFZ/MSBNK-UFZ-WANA2631213166PH.txt index 0e248eba9b4..2f22efaac12 100644 --- a/UFZ/MSBNK-UFZ-WANA2631213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2631213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Aminobiphenyl CH$NAME: 2-phenylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2631237762PH.txt b/UFZ/MSBNK-UFZ-WANA2631237762PH.txt index b61efca7d8f..65bd86f9484 100644 --- a/UFZ/MSBNK-UFZ-WANA2631237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2631237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Aminobiphenyl CH$NAME: 2-phenylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA263125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA263125AF82PH.txt index 0f5bdc9619c..a4058619d5a 100644 --- a/UFZ/MSBNK-UFZ-WANA263125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA263125AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Aminobiphenyl CH$NAME: 2-phenylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA263201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA263201AD6CPH.txt index 4a516e07f96..20c17ccdd28 100644 --- a/UFZ/MSBNK-UFZ-WANA263201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA263201AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Bromoaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6BrN diff --git a/UFZ/MSBNK-UFZ-WANA263203B085PH.txt b/UFZ/MSBNK-UFZ-WANA263203B085PH.txt index bf6b8dc8295..22fcd7c292a 100644 --- a/UFZ/MSBNK-UFZ-WANA263203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA263203B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Bromoaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6BrN diff --git a/UFZ/MSBNK-UFZ-WANA263205070APH.txt b/UFZ/MSBNK-UFZ-WANA263205070APH.txt index 5445da55330..b5761e005b5 100644 --- a/UFZ/MSBNK-UFZ-WANA263205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA263205070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Bromoaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6BrN diff --git a/UFZ/MSBNK-UFZ-WANA263211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA263211C9CFPH.txt index 9ecd9c66cfb..302a62dfbde 100644 --- a/UFZ/MSBNK-UFZ-WANA263211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA263211C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Bromoaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6BrN diff --git a/UFZ/MSBNK-UFZ-WANA263213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA263213D9F1PH.txt index c8a5cf2c622..56d806101b7 100644 --- a/UFZ/MSBNK-UFZ-WANA263213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA263213D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Bromoaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6BrN diff --git a/UFZ/MSBNK-UFZ-WANA2632155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2632155BE0PH.txt index 8893cf050b2..ebf36b5e4a3 100644 --- a/UFZ/MSBNK-UFZ-WANA2632155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2632155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Bromoaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6BrN diff --git a/UFZ/MSBNK-UFZ-WANA2632213166PH.txt b/UFZ/MSBNK-UFZ-WANA2632213166PH.txt index 35d0821f3e1..f443520181d 100644 --- a/UFZ/MSBNK-UFZ-WANA2632213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2632213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Bromoaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6BrN diff --git a/UFZ/MSBNK-UFZ-WANA2632237762PH.txt b/UFZ/MSBNK-UFZ-WANA2632237762PH.txt index 332bf5f9ffb..676fe933d80 100644 --- a/UFZ/MSBNK-UFZ-WANA2632237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2632237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Bromoaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6BrN diff --git a/UFZ/MSBNK-UFZ-WANA263225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA263225AF82PH.txt index f96b50f8566..4b701fce814 100644 --- a/UFZ/MSBNK-UFZ-WANA263225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA263225AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Bromoaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6BrN diff --git a/UFZ/MSBNK-UFZ-WANA264801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA264801AD6CPH.txt index 927195ffcde..17161849ab6 100644 --- a/UFZ/MSBNK-UFZ-WANA264801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA264801AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 3-Aminoacetophenon CH$NAME: 1-(3-aminophenyl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA264803B085PH.txt b/UFZ/MSBNK-UFZ-WANA264803B085PH.txt index 36714cfa986..a7afcdd79d0 100644 --- a/UFZ/MSBNK-UFZ-WANA264803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA264803B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 3-Aminoacetophenon CH$NAME: 1-(3-aminophenyl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA264805070APH.txt b/UFZ/MSBNK-UFZ-WANA264805070APH.txt index ff94c3a494b..1d0d058ca85 100644 --- a/UFZ/MSBNK-UFZ-WANA264805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA264805070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 3-Aminoacetophenon CH$NAME: 1-(3-aminophenyl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA264811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA264811C9CFPH.txt index 92effa5a14e..c898585a822 100644 --- a/UFZ/MSBNK-UFZ-WANA264811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA264811C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 3-Aminoacetophenon CH$NAME: 1-(3-aminophenyl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA264813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA264813D9F1PH.txt index c61cd34ad8c..538044e43d3 100644 --- a/UFZ/MSBNK-UFZ-WANA264813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA264813D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 3-Aminoacetophenon CH$NAME: 1-(3-aminophenyl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2648155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2648155BE0PH.txt index efed464eaaa..9b26ed9e7d4 100644 --- a/UFZ/MSBNK-UFZ-WANA2648155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2648155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 3-Aminoacetophenon CH$NAME: 1-(3-aminophenyl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA265711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA265711C9CFPH.txt index 500682bed59..249949223e0 100644 --- a/UFZ/MSBNK-UFZ-WANA265711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA265711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Azobenzene CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H10N2 diff --git a/UFZ/MSBNK-UFZ-WANA265713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA265713D9F1PH.txt index ae7dd41128b..393ef94d4d4 100644 --- a/UFZ/MSBNK-UFZ-WANA265713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA265713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Azobenzene CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H10N2 diff --git a/UFZ/MSBNK-UFZ-WANA2657155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2657155BE0PH.txt index a179045bd2e..6a82bc0d12a 100644 --- a/UFZ/MSBNK-UFZ-WANA2657155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2657155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Azobenzene CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H10N2 diff --git a/UFZ/MSBNK-UFZ-WANA272811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA272811C9CFPH.txt index 2f7cafbba9d..04ea5849405 100644 --- a/UFZ/MSBNK-UFZ-WANA272811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA272811C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Climbazole CH$NAME: 1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA272813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA272813D9F1PH.txt index 3fab727a78b..6f13696ba3e 100644 --- a/UFZ/MSBNK-UFZ-WANA272813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA272813D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Climbazole CH$NAME: 1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2728155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2728155BE0PH.txt index 43118e19111..30c4ad00981 100644 --- a/UFZ/MSBNK-UFZ-WANA2728155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2728155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Climbazole CH$NAME: 1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA272911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA272911C9CFPH.txt index d3f87b4c130..f290d44b414 100644 --- a/UFZ/MSBNK-UFZ-WANA272911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA272911C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Labetalol CH$NAME: 2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA272913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA272913D9F1PH.txt index 241df474749..6bf78bcf8f6 100644 --- a/UFZ/MSBNK-UFZ-WANA272913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA272913D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Labetalol CH$NAME: 2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2729155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2729155BE0PH.txt index 64dd1e1df05..e86d73dac99 100644 --- a/UFZ/MSBNK-UFZ-WANA2729155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2729155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Labetalol CH$NAME: 2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA273001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA273001AD6CPH.txt index 3adc90b10e8..eef3902db3a 100644 --- a/UFZ/MSBNK-UFZ-WANA273001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA273001AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Torasemide CH$NAME: Torsemide CH$NAME: 1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea diff --git a/UFZ/MSBNK-UFZ-WANA273003B085PH.txt b/UFZ/MSBNK-UFZ-WANA273003B085PH.txt index 34d8ea0b0c8..347e7fd57c7 100644 --- a/UFZ/MSBNK-UFZ-WANA273003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA273003B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Torasemide CH$NAME: Torsemide CH$NAME: 1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea diff --git a/UFZ/MSBNK-UFZ-WANA273005070APH.txt b/UFZ/MSBNK-UFZ-WANA273005070APH.txt index 94302c1f2af..b73dfd8171a 100644 --- a/UFZ/MSBNK-UFZ-WANA273005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA273005070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Torasemide CH$NAME: Torsemide CH$NAME: 1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea diff --git a/UFZ/MSBNK-UFZ-WANA273011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA273011C9CFPH.txt index 6aae1d4f0c3..3c0236b8206 100644 --- a/UFZ/MSBNK-UFZ-WANA273011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA273011C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Torasemide CH$NAME: Torsemide CH$NAME: 1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea diff --git a/UFZ/MSBNK-UFZ-WANA273013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA273013D9F1PH.txt index b69bae35325..0b01be6c0c6 100644 --- a/UFZ/MSBNK-UFZ-WANA273013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA273013D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Torasemide CH$NAME: Torsemide CH$NAME: 1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea diff --git a/UFZ/MSBNK-UFZ-WANA2730155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2730155BE0PH.txt index edecae800e3..6e99f256fac 100644 --- a/UFZ/MSBNK-UFZ-WANA2730155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2730155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Torasemide CH$NAME: Torsemide CH$NAME: 1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea diff --git a/UFZ/MSBNK-UFZ-WANA273301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA273301AD6CPH.txt index d17b08c5dc4..9b5d4d5e7ce 100644 --- a/UFZ/MSBNK-UFZ-WANA273301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA273301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Trifloxystrobin CGA 321113 CH$NAME: Trifloxystrobin acid CH$NAME: (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA273303B085PH.txt b/UFZ/MSBNK-UFZ-WANA273303B085PH.txt index c9e7159ce9a..6ac17cba502 100644 --- a/UFZ/MSBNK-UFZ-WANA273303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA273303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Trifloxystrobin CGA 321113 CH$NAME: Trifloxystrobin acid CH$NAME: (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA273305070APH.txt b/UFZ/MSBNK-UFZ-WANA273305070APH.txt index 50a02993a14..7b0258977ba 100644 --- a/UFZ/MSBNK-UFZ-WANA273305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA273305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Trifloxystrobin CGA 321113 CH$NAME: Trifloxystrobin acid CH$NAME: (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA273311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA273311C9CFPH.txt index a7e4f534884..233eb5275b8 100644 --- a/UFZ/MSBNK-UFZ-WANA273311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA273311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Trifloxystrobin CGA 321113 CH$NAME: Trifloxystrobin acid CH$NAME: (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA273313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA273313D9F1PH.txt index 130c4700bb5..d0141ed5f7e 100644 --- a/UFZ/MSBNK-UFZ-WANA273313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA273313D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Trifloxystrobin CGA 321113 CH$NAME: Trifloxystrobin acid CH$NAME: (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA2733155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2733155BE0PH.txt index a51c7e9a0c5..821262805b9 100644 --- a/UFZ/MSBNK-UFZ-WANA2733155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2733155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Trifloxystrobin CGA 321113 CH$NAME: Trifloxystrobin acid CH$NAME: (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA273401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA273401AD6CPH.txt index d049211b611..03aa4e078cc 100644 --- a/UFZ/MSBNK-UFZ-WANA273401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA273401AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Candesartan CH$NAME: 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA273403B085PH.txt b/UFZ/MSBNK-UFZ-WANA273403B085PH.txt index f57fb7e3d9b..c08db6490d1 100644 --- a/UFZ/MSBNK-UFZ-WANA273403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA273403B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Candesartan CH$NAME: 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA273405070APH.txt b/UFZ/MSBNK-UFZ-WANA273405070APH.txt index ba826b1deee..28a186f5776 100644 --- a/UFZ/MSBNK-UFZ-WANA273405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA273405070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Candesartan CH$NAME: 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2734213166PH.txt b/UFZ/MSBNK-UFZ-WANA2734213166PH.txt index 4c9681a30ba..629272ab7a1 100644 --- a/UFZ/MSBNK-UFZ-WANA2734213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2734213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Candesartan CH$NAME: 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2734237762PH.txt b/UFZ/MSBNK-UFZ-WANA2734237762PH.txt index 5080cf6ad33..d264d6a7587 100644 --- a/UFZ/MSBNK-UFZ-WANA2734237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2734237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Candesartan CH$NAME: 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA273425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA273425AF82PH.txt index efde712be4e..2387523ebce 100644 --- a/UFZ/MSBNK-UFZ-WANA273425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA273425AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Candesartan CH$NAME: 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA278511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA278511C9CFPH.txt index 5dd1b67e75e..ec5fadb6de8 100644 --- a/UFZ/MSBNK-UFZ-WANA278511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA278511C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Methylmorpholine-N-oxide CH$NAME: 4-Methylmorpholine N-oxide CH$NAME: 4-methyl-4-oxidomorpholin-4-ium diff --git a/UFZ/MSBNK-UFZ-WANA278513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA278513D9F1PH.txt index 371ecf3ac14..1219dadb8ea 100644 --- a/UFZ/MSBNK-UFZ-WANA278513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA278513D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Methylmorpholine-N-oxide CH$NAME: 4-Methylmorpholine N-oxide CH$NAME: 4-methyl-4-oxidomorpholin-4-ium diff --git a/UFZ/MSBNK-UFZ-WANA2785155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2785155BE0PH.txt index 11113861d4c..485f2a2637b 100644 --- a/UFZ/MSBNK-UFZ-WANA2785155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2785155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Methylmorpholine-N-oxide CH$NAME: 4-Methylmorpholine N-oxide CH$NAME: 4-methyl-4-oxidomorpholin-4-ium diff --git a/UFZ/MSBNK-UFZ-WANA2785213166PH.txt b/UFZ/MSBNK-UFZ-WANA2785213166PH.txt index d3449c9f3b9..98b206ecfd0 100644 --- a/UFZ/MSBNK-UFZ-WANA2785213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2785213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Methylmorpholine-N-oxide CH$NAME: 4-Methylmorpholine N-oxide CH$NAME: 4-methyl-4-oxidomorpholin-4-ium diff --git a/UFZ/MSBNK-UFZ-WANA2785237762PH.txt b/UFZ/MSBNK-UFZ-WANA2785237762PH.txt index 7a8352a6c88..94b78c462c4 100644 --- a/UFZ/MSBNK-UFZ-WANA2785237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2785237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Methylmorpholine-N-oxide CH$NAME: 4-Methylmorpholine N-oxide CH$NAME: 4-methyl-4-oxidomorpholin-4-ium diff --git a/UFZ/MSBNK-UFZ-WANA278525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA278525AF82PH.txt index e84c16eb5c8..c931be81511 100644 --- a/UFZ/MSBNK-UFZ-WANA278525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA278525AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Methylmorpholine-N-oxide CH$NAME: 4-Methylmorpholine N-oxide CH$NAME: 4-methyl-4-oxidomorpholin-4-ium diff --git a/UFZ/MSBNK-UFZ-WANA280901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA280901AD6CPH.txt index 50c8c363c9c..f55dedf0512 100644 --- a/UFZ/MSBNK-UFZ-WANA280901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA280901AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 11-Ketotestosterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA280903B085PH.txt b/UFZ/MSBNK-UFZ-WANA280903B085PH.txt index 8971ae00544..34675035455 100644 --- a/UFZ/MSBNK-UFZ-WANA280903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA280903B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 11-Ketotestosterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA280905070APH.txt b/UFZ/MSBNK-UFZ-WANA280905070APH.txt index 4a9592ffc01..a7b436f14ca 100644 --- a/UFZ/MSBNK-UFZ-WANA280905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA280905070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 11-Ketotestosterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA280911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA280911C9CFPH.txt index bddba7496e1..e775586b5fe 100644 --- a/UFZ/MSBNK-UFZ-WANA280911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA280911C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 11-Ketotestosterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA280913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA280913D9F1PH.txt index e48f62e4aa0..78eda579f3c 100644 --- a/UFZ/MSBNK-UFZ-WANA280913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA280913D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 11-Ketotestosterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2809155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2809155BE0PH.txt index 8b0690fa196..c5c95c4cbad 100644 --- a/UFZ/MSBNK-UFZ-WANA2809155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2809155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 11-Ketotestosterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2809213166PH.txt b/UFZ/MSBNK-UFZ-WANA2809213166PH.txt index 0bbaba49bb5..fb85699de11 100644 --- a/UFZ/MSBNK-UFZ-WANA2809213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2809213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 11-Ketotestosterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2809237762PH.txt b/UFZ/MSBNK-UFZ-WANA2809237762PH.txt index 231654ccce7..3253ac3dc44 100644 --- a/UFZ/MSBNK-UFZ-WANA2809237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2809237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 11-Ketotestosterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA280925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA280925AF82PH.txt index df814a596e9..9ac59ded2f8 100644 --- a/UFZ/MSBNK-UFZ-WANA280925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA280925AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 11-Ketotestosterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA281011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA281011C9CFPH.txt index 60e3173e28d..34dcb84edc4 100644 --- a/UFZ/MSBNK-UFZ-WANA281011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA281011C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 17alpha-Hydroxyprogesterone CH$NAME: 17Alpha-hydroxy progesterone CH$NAME: 17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA281013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA281013D9F1PH.txt index 533bb5ad044..b0159a1abc5 100644 --- a/UFZ/MSBNK-UFZ-WANA281013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA281013D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 17alpha-Hydroxyprogesterone CH$NAME: 17Alpha-hydroxy progesterone CH$NAME: 17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA2810155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2810155BE0PH.txt index 90981e6c187..7b838cc668c 100644 --- a/UFZ/MSBNK-UFZ-WANA2810155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2810155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 17alpha-Hydroxyprogesterone CH$NAME: 17Alpha-hydroxy progesterone CH$NAME: 17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA281201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA281201AD6CPH.txt index b4fb408d4f3..b4cc9ee17ed 100644 --- a/UFZ/MSBNK-UFZ-WANA281201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA281201AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Androsten-11beta-ol-3,17-dione CH$NAME: 11beta-Hydroxyandrostenedione CH$NAME: (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA281203B085PH.txt b/UFZ/MSBNK-UFZ-WANA281203B085PH.txt index 922d69514fc..64f641fce13 100644 --- a/UFZ/MSBNK-UFZ-WANA281203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA281203B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Androsten-11beta-ol-3,17-dione CH$NAME: 11beta-Hydroxyandrostenedione CH$NAME: (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA281205070APH.txt b/UFZ/MSBNK-UFZ-WANA281205070APH.txt index cb18d057827..5bf0f2ea992 100644 --- a/UFZ/MSBNK-UFZ-WANA281205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA281205070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Androsten-11beta-ol-3,17-dione CH$NAME: 11beta-Hydroxyandrostenedione CH$NAME: (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA2812213166PH.txt b/UFZ/MSBNK-UFZ-WANA2812213166PH.txt index f5d7538c922..7d0fc67a043 100644 --- a/UFZ/MSBNK-UFZ-WANA2812213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2812213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Androsten-11beta-ol-3,17-dione CH$NAME: 11beta-Hydroxyandrostenedione CH$NAME: (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA2812237762PH.txt b/UFZ/MSBNK-UFZ-WANA2812237762PH.txt index 8409ae80718..7cfda2b595c 100644 --- a/UFZ/MSBNK-UFZ-WANA2812237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2812237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Androsten-11beta-ol-3,17-dione CH$NAME: 11beta-Hydroxyandrostenedione CH$NAME: (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA281225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA281225AF82PH.txt index 3f822cff244..a4123b3c4f6 100644 --- a/UFZ/MSBNK-UFZ-WANA281225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA281225AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Androsten-11beta-ol-3,17-dione CH$NAME: 11beta-Hydroxyandrostenedione CH$NAME: (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA281311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA281311C9CFPH.txt index 7a6d46a355a..3da0cc175cb 100644 --- a/UFZ/MSBNK-UFZ-WANA281311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA281311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desonide CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA281313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA281313D9F1PH.txt index 9cad7522ad0..2785829e9ba 100644 --- a/UFZ/MSBNK-UFZ-WANA281313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA281313D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desonide CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2813155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2813155BE0PH.txt index f62f1257a41..17069fa7977 100644 --- a/UFZ/MSBNK-UFZ-WANA2813155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2813155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desonide CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2813213166PH.txt b/UFZ/MSBNK-UFZ-WANA2813213166PH.txt index 2d6e34e4645..b8ce21b95cd 100644 --- a/UFZ/MSBNK-UFZ-WANA2813213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2813213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desonide CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2813237762PH.txt b/UFZ/MSBNK-UFZ-WANA2813237762PH.txt index 7cd59d263de..177bc7c9f30 100644 --- a/UFZ/MSBNK-UFZ-WANA2813237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2813237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desonide CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA281325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA281325AF82PH.txt index 1d50e46414e..dc262e9ca92 100644 --- a/UFZ/MSBNK-UFZ-WANA281325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA281325AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Desonide CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA293801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA293801AD6CPH.txt index 1bd061607c1..c5fef6d673e 100644 --- a/UFZ/MSBNK-UFZ-WANA293801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA293801AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Daminozide CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA293803B085PH.txt b/UFZ/MSBNK-UFZ-WANA293803B085PH.txt index dee15c79e64..9273299bc9c 100644 --- a/UFZ/MSBNK-UFZ-WANA293803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA293803B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Daminozide CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA293805070APH.txt b/UFZ/MSBNK-UFZ-WANA293805070APH.txt index c532f0eb4b2..3d6b118cb31 100644 --- a/UFZ/MSBNK-UFZ-WANA293805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA293805070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Daminozide CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA293811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA293811C9CFPH.txt index 093d8e0190f..501bcce3aae 100644 --- a/UFZ/MSBNK-UFZ-WANA293811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA293811C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Daminozide CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA293813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA293813D9F1PH.txt index bac34313537..f0172e71d7f 100644 --- a/UFZ/MSBNK-UFZ-WANA293813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA293813D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Daminozide CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2938155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2938155BE0PH.txt index 564c327c543..280390d2d14 100644 --- a/UFZ/MSBNK-UFZ-WANA2938155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2938155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Daminozide CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2938213166PH.txt b/UFZ/MSBNK-UFZ-WANA2938213166PH.txt index d7507891122..8b99746ab1c 100644 --- a/UFZ/MSBNK-UFZ-WANA2938213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2938213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Daminozide CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2938237762PH.txt b/UFZ/MSBNK-UFZ-WANA2938237762PH.txt index bd09474e216..72bbfcd72fc 100644 --- a/UFZ/MSBNK-UFZ-WANA2938237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2938237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Daminozide CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA293825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA293825AF82PH.txt index 693170e7a3e..81d641fa4f6 100644 --- a/UFZ/MSBNK-UFZ-WANA293825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA293825AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Daminozide CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA305201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA305201AD6CPH.txt index 09144bc0652..7324e58761c 100644 --- a/UFZ/MSBNK-UFZ-WANA305201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA305201AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imazapyr CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA305203B085PH.txt b/UFZ/MSBNK-UFZ-WANA305203B085PH.txt index b59a9994441..41a54a723ef 100644 --- a/UFZ/MSBNK-UFZ-WANA305203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA305203B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imazapyr CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA305205070APH.txt b/UFZ/MSBNK-UFZ-WANA305205070APH.txt index 0c347da7851..0c8282e92f2 100644 --- a/UFZ/MSBNK-UFZ-WANA305205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA305205070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imazapyr CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA305211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA305211C9CFPH.txt index 7bac75cee98..c5c2fe1236c 100644 --- a/UFZ/MSBNK-UFZ-WANA305211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA305211C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imazapyr CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA305213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA305213D9F1PH.txt index 810ef4bc2a6..89d8240ed30 100644 --- a/UFZ/MSBNK-UFZ-WANA305213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA305213D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imazapyr CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3052155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3052155BE0PH.txt index 69ba24c60c3..0f87d99f38b 100644 --- a/UFZ/MSBNK-UFZ-WANA3052155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3052155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imazapyr CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3052213166PH.txt b/UFZ/MSBNK-UFZ-WANA3052213166PH.txt index 0c8cb69d329..c87ec270532 100644 --- a/UFZ/MSBNK-UFZ-WANA3052213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3052213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imazapyr CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3052237762PH.txt b/UFZ/MSBNK-UFZ-WANA3052237762PH.txt index 0c243f9ba13..937839b08f9 100644 --- a/UFZ/MSBNK-UFZ-WANA3052237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3052237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imazapyr CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA305225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA305225AF82PH.txt index 26031a67632..54890f404d6 100644 --- a/UFZ/MSBNK-UFZ-WANA305225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA305225AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Imazapyr CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3076213166PM.txt b/UFZ/MSBNK-UFZ-WANA3076213166PM.txt index 1b8af42f920..1f7c9fb45ff 100644 --- a/UFZ/MSBNK-UFZ-WANA3076213166PM.txt +++ b/UFZ/MSBNK-UFZ-WANA3076213166PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: (Methoxymethyl)triphenylphosphonium CH$NAME: methoxymethyl(triphenyl)phosphanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3076237762PM.txt b/UFZ/MSBNK-UFZ-WANA3076237762PM.txt index 08400834c2c..30170d5f5a1 100644 --- a/UFZ/MSBNK-UFZ-WANA3076237762PM.txt +++ b/UFZ/MSBNK-UFZ-WANA3076237762PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: (Methoxymethyl)triphenylphosphonium CH$NAME: methoxymethyl(triphenyl)phosphanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA307625AF82PM.txt b/UFZ/MSBNK-UFZ-WANA307625AF82PM.txt index b1cad6195fa..079ca62e62a 100644 --- a/UFZ/MSBNK-UFZ-WANA307625AF82PM.txt +++ b/UFZ/MSBNK-UFZ-WANA307625AF82PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: (Methoxymethyl)triphenylphosphonium CH$NAME: methoxymethyl(triphenyl)phosphanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA307701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA307701AD6CPH.txt index d30073931b0..53803b27710 100644 --- a/UFZ/MSBNK-UFZ-WANA307701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA307701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 1,3-Dimethyl-2-imidazolidinone CH$NAME: 1,3-dimethylimidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA307703B085PH.txt b/UFZ/MSBNK-UFZ-WANA307703B085PH.txt index 71d402a6a3f..4c86a7d8dbe 100644 --- a/UFZ/MSBNK-UFZ-WANA307703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA307703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 1,3-Dimethyl-2-imidazolidinone CH$NAME: 1,3-dimethylimidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA307705070APH.txt b/UFZ/MSBNK-UFZ-WANA307705070APH.txt index cd50eefd3d0..363a2fd0360 100644 --- a/UFZ/MSBNK-UFZ-WANA307705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA307705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 1,3-Dimethyl-2-imidazolidinone CH$NAME: 1,3-dimethylimidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA307711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA307711C9CFPH.txt index 7d9b1cfdec2..54e5f432374 100644 --- a/UFZ/MSBNK-UFZ-WANA307711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA307711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 1,3-Dimethyl-2-imidazolidinone CH$NAME: 1,3-dimethylimidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA307713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA307713D9F1PH.txt index 4370609b5b0..dd212b04871 100644 --- a/UFZ/MSBNK-UFZ-WANA307713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA307713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 1,3-Dimethyl-2-imidazolidinone CH$NAME: 1,3-dimethylimidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3077155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3077155BE0PH.txt index b1f9afddb4c..93f094a4fca 100644 --- a/UFZ/MSBNK-UFZ-WANA3077155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3077155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 1,3-Dimethyl-2-imidazolidinone CH$NAME: 1,3-dimethylimidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3077213166PH.txt b/UFZ/MSBNK-UFZ-WANA3077213166PH.txt index d21886121a9..a239e612998 100644 --- a/UFZ/MSBNK-UFZ-WANA3077213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3077213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 1,3-Dimethyl-2-imidazolidinone CH$NAME: 1,3-dimethylimidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3077237762PH.txt b/UFZ/MSBNK-UFZ-WANA3077237762PH.txt index 917cea57801..938525e879a 100644 --- a/UFZ/MSBNK-UFZ-WANA3077237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3077237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 1,3-Dimethyl-2-imidazolidinone CH$NAME: 1,3-dimethylimidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA307725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA307725AF82PH.txt index a47170cd570..60b8717e421 100644 --- a/UFZ/MSBNK-UFZ-WANA307725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA307725AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 1,3-Dimethyl-2-imidazolidinone CH$NAME: 1,3-dimethylimidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA308301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA308301AD6CPH.txt index a55bc0730a3..93b6388b2ff 100644 --- a/UFZ/MSBNK-UFZ-WANA308301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA308301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Hydroxyquinoline CH$NAME: 1H-quinolin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA308303B085PH.txt b/UFZ/MSBNK-UFZ-WANA308303B085PH.txt index 3ae77a97cfa..662ec37bf7f 100644 --- a/UFZ/MSBNK-UFZ-WANA308303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA308303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Hydroxyquinoline CH$NAME: 1H-quinolin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA308305070APH.txt b/UFZ/MSBNK-UFZ-WANA308305070APH.txt index a8c7ea2507b..ce1d25a8b8d 100644 --- a/UFZ/MSBNK-UFZ-WANA308305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA308305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Hydroxyquinoline CH$NAME: 1H-quinolin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA308311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA308311C9CFPH.txt index de6f687473c..52d6d45a559 100644 --- a/UFZ/MSBNK-UFZ-WANA308311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA308311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Hydroxyquinoline CH$NAME: 1H-quinolin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA308313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA308313D9F1PH.txt index bda53368d30..410a43497fc 100644 --- a/UFZ/MSBNK-UFZ-WANA308313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA308313D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Hydroxyquinoline CH$NAME: 1H-quinolin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3083155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3083155BE0PH.txt index a270ddc890f..118cf6a79c6 100644 --- a/UFZ/MSBNK-UFZ-WANA3083155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3083155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Hydroxyquinoline CH$NAME: 1H-quinolin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3083213166PH.txt b/UFZ/MSBNK-UFZ-WANA3083213166PH.txt index 8517949a69f..41f4671c02a 100644 --- a/UFZ/MSBNK-UFZ-WANA3083213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3083213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Hydroxyquinoline CH$NAME: 1H-quinolin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3083237762PH.txt b/UFZ/MSBNK-UFZ-WANA3083237762PH.txt index 2fe948d6856..af47f2ce151 100644 --- a/UFZ/MSBNK-UFZ-WANA3083237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3083237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Hydroxyquinoline CH$NAME: 1H-quinolin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA308325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA308325AF82PH.txt index 9e802a31331..eda160275e1 100644 --- a/UFZ/MSBNK-UFZ-WANA308325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA308325AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Hydroxyquinoline CH$NAME: 1H-quinolin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA308611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA308611C9CFPH.txt index 98c6ce2b744..48d7fcd27a6 100644 --- a/UFZ/MSBNK-UFZ-WANA308611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA308611C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ciclopirox CH$NAME: 6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA308613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA308613D9F1PH.txt index cfc561e04ce..3a9a20ed519 100644 --- a/UFZ/MSBNK-UFZ-WANA308613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA308613D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ciclopirox CH$NAME: 6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3086155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3086155BE0PH.txt index d9364a7edaa..c73005044b4 100644 --- a/UFZ/MSBNK-UFZ-WANA3086155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3086155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Ciclopirox CH$NAME: 6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA308701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA308701AD6CPH.txt index 559835b3bc2..7be3aaf0511 100644 --- a/UFZ/MSBNK-UFZ-WANA308701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA308701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 7-(Ethylamino)-4-methylcoumarin CH$NAME: 2H-1-Benzopyran-2-one, 7-(ethylamino)-4-methyl- CH$NAME: 7-(ethylamino)-4-methylchromen-2-one diff --git a/UFZ/MSBNK-UFZ-WANA308703B085PH.txt b/UFZ/MSBNK-UFZ-WANA308703B085PH.txt index 4a0bf71a682..d57de26a888 100644 --- a/UFZ/MSBNK-UFZ-WANA308703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA308703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 7-(Ethylamino)-4-methylcoumarin CH$NAME: 2H-1-Benzopyran-2-one, 7-(ethylamino)-4-methyl- CH$NAME: 7-(ethylamino)-4-methylchromen-2-one diff --git a/UFZ/MSBNK-UFZ-WANA308705070APH.txt b/UFZ/MSBNK-UFZ-WANA308705070APH.txt index 36aaeb00244..7326d1bc12e 100644 --- a/UFZ/MSBNK-UFZ-WANA308705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA308705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 7-(Ethylamino)-4-methylcoumarin CH$NAME: 2H-1-Benzopyran-2-one, 7-(ethylamino)-4-methyl- CH$NAME: 7-(ethylamino)-4-methylchromen-2-one diff --git a/UFZ/MSBNK-UFZ-WANA308711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA308711C9CFPH.txt index ca47cdc10e3..acce69ba315 100644 --- a/UFZ/MSBNK-UFZ-WANA308711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA308711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 7-(Ethylamino)-4-methylcoumarin CH$NAME: 2H-1-Benzopyran-2-one, 7-(ethylamino)-4-methyl- CH$NAME: 7-(ethylamino)-4-methylchromen-2-one diff --git a/UFZ/MSBNK-UFZ-WANA308713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA308713D9F1PH.txt index e46079a480e..cec9c959d1e 100644 --- a/UFZ/MSBNK-UFZ-WANA308713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA308713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 7-(Ethylamino)-4-methylcoumarin CH$NAME: 2H-1-Benzopyran-2-one, 7-(ethylamino)-4-methyl- CH$NAME: 7-(ethylamino)-4-methylchromen-2-one diff --git a/UFZ/MSBNK-UFZ-WANA3087155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3087155BE0PH.txt index a09d8c4f8ee..4001465c1c2 100644 --- a/UFZ/MSBNK-UFZ-WANA3087155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3087155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 7-(Ethylamino)-4-methylcoumarin CH$NAME: 2H-1-Benzopyran-2-one, 7-(ethylamino)-4-methyl- CH$NAME: 7-(ethylamino)-4-methylchromen-2-one diff --git a/UFZ/MSBNK-UFZ-WANA308811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA308811C9CFPH.txt index 8e4004b5b9f..164c8714526 100644 --- a/UFZ/MSBNK-UFZ-WANA308811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA308811C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amidosulfuron CH$NAME: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA308813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA308813D9F1PH.txt index 18ce142246a..21affea39eb 100644 --- a/UFZ/MSBNK-UFZ-WANA308813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA308813D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amidosulfuron CH$NAME: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3088155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3088155BE0PH.txt index 9fe210e15be..de49b49aaea 100644 --- a/UFZ/MSBNK-UFZ-WANA3088155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3088155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amidosulfuron CH$NAME: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3088213166PH.txt b/UFZ/MSBNK-UFZ-WANA3088213166PH.txt index 0b3369b6c39..cab850f8e85 100644 --- a/UFZ/MSBNK-UFZ-WANA3088213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3088213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amidosulfuron CH$NAME: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3088237762PH.txt b/UFZ/MSBNK-UFZ-WANA3088237762PH.txt index 930c8ad8466..1e2653646b0 100644 --- a/UFZ/MSBNK-UFZ-WANA3088237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3088237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amidosulfuron CH$NAME: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA308825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA308825AF82PH.txt index 49864f70889..cf456b50c7f 100644 --- a/UFZ/MSBNK-UFZ-WANA308825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA308825AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Amidosulfuron CH$NAME: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA309601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA309601AD6CPH.txt index 739cb773e02..12a7cb806e0 100644 --- a/UFZ/MSBNK-UFZ-WANA309601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA309601AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Harmine CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA309603B085PH.txt b/UFZ/MSBNK-UFZ-WANA309603B085PH.txt index 3001b1f0bce..12b5742e172 100644 --- a/UFZ/MSBNK-UFZ-WANA309603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA309603B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Harmine CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA309605070APH.txt b/UFZ/MSBNK-UFZ-WANA309605070APH.txt index eba11cf1f07..b2b18ac80da 100644 --- a/UFZ/MSBNK-UFZ-WANA309605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA309605070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Harmine CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA309611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA309611C9CFPH.txt index 3fbf20f8b7c..df4ffca7868 100644 --- a/UFZ/MSBNK-UFZ-WANA309611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA309611C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Harmine CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA309613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA309613D9F1PH.txt index 4a22ddc30bf..e6ac356a773 100644 --- a/UFZ/MSBNK-UFZ-WANA309613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA309613D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Harmine CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3096155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3096155BE0PH.txt index 3acb0f17f71..0ee401701ed 100644 --- a/UFZ/MSBNK-UFZ-WANA3096155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3096155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Harmine CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3096213166PH.txt b/UFZ/MSBNK-UFZ-WANA3096213166PH.txt index 7770943d064..13061d39dad 100644 --- a/UFZ/MSBNK-UFZ-WANA3096213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3096213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Harmine CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3096237762PH.txt b/UFZ/MSBNK-UFZ-WANA3096237762PH.txt index 765843f73b2..f92518b2f34 100644 --- a/UFZ/MSBNK-UFZ-WANA3096237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3096237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Harmine CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA309625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA309625AF82PH.txt index fb5680eb931..a87c3f3aa4d 100644 --- a/UFZ/MSBNK-UFZ-WANA309625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA309625AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Harmine CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA309701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA309701AD6CPH.txt index 58423ba2939..b05cca5e73c 100644 --- a/UFZ/MSBNK-UFZ-WANA309701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA309701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dimoxystrobin CH$NAME: (2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA309703B085PH.txt b/UFZ/MSBNK-UFZ-WANA309703B085PH.txt index 483db533e22..d2b9195b0eb 100644 --- a/UFZ/MSBNK-UFZ-WANA309703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA309703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dimoxystrobin CH$NAME: (2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA309705070APH.txt b/UFZ/MSBNK-UFZ-WANA309705070APH.txt index 6f702c5f25b..42385b4f60f 100644 --- a/UFZ/MSBNK-UFZ-WANA309705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA309705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dimoxystrobin CH$NAME: (2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3097213166PH.txt b/UFZ/MSBNK-UFZ-WANA3097213166PH.txt index beca3831347..32f8fe42564 100644 --- a/UFZ/MSBNK-UFZ-WANA3097213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3097213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dimoxystrobin CH$NAME: (2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3097237762PH.txt b/UFZ/MSBNK-UFZ-WANA3097237762PH.txt index a6388c55197..24b15c75431 100644 --- a/UFZ/MSBNK-UFZ-WANA3097237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3097237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dimoxystrobin CH$NAME: (2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA309725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA309725AF82PH.txt index 6a8c19e0b03..7d536318e43 100644 --- a/UFZ/MSBNK-UFZ-WANA309725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA309725AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dimoxystrobin CH$NAME: (2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3099213166PH.txt b/UFZ/MSBNK-UFZ-WANA3099213166PH.txt index a3ab0d8cc8a..b4e57b2ff76 100644 --- a/UFZ/MSBNK-UFZ-WANA3099213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3099213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diphenylphosphine oxide CH$NAME: Diphenylphosphinyl radical CH$NAME: phenylphosphonoylbenzene diff --git a/UFZ/MSBNK-UFZ-WANA3099237762PH.txt b/UFZ/MSBNK-UFZ-WANA3099237762PH.txt index d086b488b33..58c75d78df7 100644 --- a/UFZ/MSBNK-UFZ-WANA3099237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3099237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diphenylphosphine oxide CH$NAME: Diphenylphosphinyl radical CH$NAME: phenylphosphonoylbenzene diff --git a/UFZ/MSBNK-UFZ-WANA309925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA309925AF82PH.txt index f0b4fe894ad..140aa337398 100644 --- a/UFZ/MSBNK-UFZ-WANA309925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA309925AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Diphenylphosphine oxide CH$NAME: Diphenylphosphinyl radical CH$NAME: phenylphosphonoylbenzene diff --git a/UFZ/MSBNK-UFZ-WANA310501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA310501AD6CPH.txt index 0da23ddb8f6..10867a762f0 100644 --- a/UFZ/MSBNK-UFZ-WANA310501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA310501AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Isoxaben CH$NAME: 2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA310503B085PH.txt b/UFZ/MSBNK-UFZ-WANA310503B085PH.txt index 4bf036f83b4..09601cbc3c9 100644 --- a/UFZ/MSBNK-UFZ-WANA310503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA310503B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Isoxaben CH$NAME: 2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA310505070APH.txt b/UFZ/MSBNK-UFZ-WANA310505070APH.txt index 654ea92ed4c..1fbaa9f1528 100644 --- a/UFZ/MSBNK-UFZ-WANA310505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA310505070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Isoxaben CH$NAME: 2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3105213166PH.txt b/UFZ/MSBNK-UFZ-WANA3105213166PH.txt index a8153fded6e..52dce32b8dc 100644 --- a/UFZ/MSBNK-UFZ-WANA3105213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3105213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Isoxaben CH$NAME: 2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3105237762PH.txt b/UFZ/MSBNK-UFZ-WANA3105237762PH.txt index 3dac2e5962e..4d0c612f98b 100644 --- a/UFZ/MSBNK-UFZ-WANA3105237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3105237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Isoxaben CH$NAME: 2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA310525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA310525AF82PH.txt index 310a2b7ae24..46f4fcf0ca9 100644 --- a/UFZ/MSBNK-UFZ-WANA310525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA310525AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Isoxaben CH$NAME: 2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA310601AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA310601AD6CPM.txt index 35db9a30d92..8d237dd2b1c 100644 --- a/UFZ/MSBNK-UFZ-WANA310601AD6CPM.txt +++ b/UFZ/MSBNK-UFZ-WANA310601AD6CPM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methyltriphenylphosphonium CH$NAME: Triphenylmethylphosphonium CH$NAME: methyl(triphenyl)phosphanium diff --git a/UFZ/MSBNK-UFZ-WANA310603B085PM.txt b/UFZ/MSBNK-UFZ-WANA310603B085PM.txt index 675d5e6ef2f..835e59e0ce4 100644 --- a/UFZ/MSBNK-UFZ-WANA310603B085PM.txt +++ b/UFZ/MSBNK-UFZ-WANA310603B085PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methyltriphenylphosphonium CH$NAME: Triphenylmethylphosphonium CH$NAME: methyl(triphenyl)phosphanium diff --git a/UFZ/MSBNK-UFZ-WANA310605070APM.txt b/UFZ/MSBNK-UFZ-WANA310605070APM.txt index 43f53e79720..431521e6c85 100644 --- a/UFZ/MSBNK-UFZ-WANA310605070APM.txt +++ b/UFZ/MSBNK-UFZ-WANA310605070APM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methyltriphenylphosphonium CH$NAME: Triphenylmethylphosphonium CH$NAME: methyl(triphenyl)phosphanium diff --git a/UFZ/MSBNK-UFZ-WANA310611C9CFPM.txt b/UFZ/MSBNK-UFZ-WANA310611C9CFPM.txt index e9f6d91d6fd..9d68cbf7b7a 100644 --- a/UFZ/MSBNK-UFZ-WANA310611C9CFPM.txt +++ b/UFZ/MSBNK-UFZ-WANA310611C9CFPM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methyltriphenylphosphonium CH$NAME: Triphenylmethylphosphonium CH$NAME: methyl(triphenyl)phosphanium diff --git a/UFZ/MSBNK-UFZ-WANA310613D9F1PM.txt b/UFZ/MSBNK-UFZ-WANA310613D9F1PM.txt index 0d61cedc278..91509936c69 100644 --- a/UFZ/MSBNK-UFZ-WANA310613D9F1PM.txt +++ b/UFZ/MSBNK-UFZ-WANA310613D9F1PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methyltriphenylphosphonium CH$NAME: Triphenylmethylphosphonium CH$NAME: methyl(triphenyl)phosphanium diff --git a/UFZ/MSBNK-UFZ-WANA3106155BE0PM.txt b/UFZ/MSBNK-UFZ-WANA3106155BE0PM.txt index 06a06ca45ce..6868be2c273 100644 --- a/UFZ/MSBNK-UFZ-WANA3106155BE0PM.txt +++ b/UFZ/MSBNK-UFZ-WANA3106155BE0PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methyltriphenylphosphonium CH$NAME: Triphenylmethylphosphonium CH$NAME: methyl(triphenyl)phosphanium diff --git a/UFZ/MSBNK-UFZ-WANA3106213166PM.txt b/UFZ/MSBNK-UFZ-WANA3106213166PM.txt index b159ecd1281..e479dd075fb 100644 --- a/UFZ/MSBNK-UFZ-WANA3106213166PM.txt +++ b/UFZ/MSBNK-UFZ-WANA3106213166PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methyltriphenylphosphonium CH$NAME: Triphenylmethylphosphonium CH$NAME: methyl(triphenyl)phosphanium diff --git a/UFZ/MSBNK-UFZ-WANA3106237762PM.txt b/UFZ/MSBNK-UFZ-WANA3106237762PM.txt index 4b62bcf582c..c8bf533084c 100644 --- a/UFZ/MSBNK-UFZ-WANA3106237762PM.txt +++ b/UFZ/MSBNK-UFZ-WANA3106237762PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methyltriphenylphosphonium CH$NAME: Triphenylmethylphosphonium CH$NAME: methyl(triphenyl)phosphanium diff --git a/UFZ/MSBNK-UFZ-WANA310625AF82PM.txt b/UFZ/MSBNK-UFZ-WANA310625AF82PM.txt index 83a29eaf3b0..11193aca36c 100644 --- a/UFZ/MSBNK-UFZ-WANA310625AF82PM.txt +++ b/UFZ/MSBNK-UFZ-WANA310625AF82PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methyltriphenylphosphonium CH$NAME: Triphenylmethylphosphonium CH$NAME: methyl(triphenyl)phosphanium diff --git a/UFZ/MSBNK-UFZ-WANA312701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA312701AD6CPH.txt index 2f2b19fe72f..911af9182e4 100644 --- a/UFZ/MSBNK-UFZ-WANA312701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA312701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pyridaben CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA312703B085PH.txt b/UFZ/MSBNK-UFZ-WANA312703B085PH.txt index 0c11b01d118..fdd1ea53d3f 100644 --- a/UFZ/MSBNK-UFZ-WANA312703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA312703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pyridaben CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA312705070APH.txt b/UFZ/MSBNK-UFZ-WANA312705070APH.txt index 2c2e544930d..8fa0f817735 100644 --- a/UFZ/MSBNK-UFZ-WANA312705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA312705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pyridaben CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA312711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA312711C9CFPH.txt index 4b28ef28308..e43235d7086 100644 --- a/UFZ/MSBNK-UFZ-WANA312711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA312711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pyridaben CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA312713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA312713D9F1PH.txt index 1538fae4943..c31ec1418cc 100644 --- a/UFZ/MSBNK-UFZ-WANA312713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA312713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pyridaben CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3127155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3127155BE0PH.txt index 82172b75b8b..38ec095baa0 100644 --- a/UFZ/MSBNK-UFZ-WANA3127155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3127155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pyridaben CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3127213166PH.txt b/UFZ/MSBNK-UFZ-WANA3127213166PH.txt index be1c7c59ec3..85c1ae762e5 100644 --- a/UFZ/MSBNK-UFZ-WANA3127213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3127213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pyridaben CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3127237762PH.txt b/UFZ/MSBNK-UFZ-WANA3127237762PH.txt index 467e05f7e3c..1649379db7e 100644 --- a/UFZ/MSBNK-UFZ-WANA3127237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3127237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pyridaben CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA312725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA312725AF82PH.txt index b36f58874ed..126dd3f8b64 100644 --- a/UFZ/MSBNK-UFZ-WANA312725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA312725AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pyridaben CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA313011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA313011C9CFPH.txt index 84d16e38627..3da026b1ce2 100644 --- a/UFZ/MSBNK-UFZ-WANA313011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA313011C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pyriproxyfen CH$NAME: 2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA313013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA313013D9F1PH.txt index 37098fb4726..f438f47ef26 100644 --- a/UFZ/MSBNK-UFZ-WANA313013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA313013D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pyriproxyfen CH$NAME: 2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3130155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3130155BE0PH.txt index 5a5d530f7b2..2429f02dfc8 100644 --- a/UFZ/MSBNK-UFZ-WANA3130155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3130155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pyriproxyfen CH$NAME: 2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3130213166PH.txt b/UFZ/MSBNK-UFZ-WANA3130213166PH.txt index 1f2a2f6b8a9..de1a9cbed3e 100644 --- a/UFZ/MSBNK-UFZ-WANA3130213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3130213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pyriproxyfen CH$NAME: 2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3130237762PH.txt b/UFZ/MSBNK-UFZ-WANA3130237762PH.txt index 1b76b422b7c..79d4f814851 100644 --- a/UFZ/MSBNK-UFZ-WANA3130237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3130237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pyriproxyfen CH$NAME: 2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA313025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA313025AF82PH.txt index 256268f4d6a..42a25910f96 100644 --- a/UFZ/MSBNK-UFZ-WANA313025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA313025AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Pyriproxyfen CH$NAME: 2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA315301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA315301AD6CPH.txt index 9c770044cbe..4d5348eb47f 100644 --- a/UFZ/MSBNK-UFZ-WANA315301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA315301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tepraloxydim CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)- CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one diff --git a/UFZ/MSBNK-UFZ-WANA315303B085PH.txt b/UFZ/MSBNK-UFZ-WANA315303B085PH.txt index 752bfb95918..b39991a355d 100644 --- a/UFZ/MSBNK-UFZ-WANA315303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA315303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tepraloxydim CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)- CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one diff --git a/UFZ/MSBNK-UFZ-WANA315305070APH.txt b/UFZ/MSBNK-UFZ-WANA315305070APH.txt index f5667d35406..6a7cce2d1be 100644 --- a/UFZ/MSBNK-UFZ-WANA315305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA315305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tepraloxydim CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)- CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one diff --git a/UFZ/MSBNK-UFZ-WANA320201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA320201AD6CPH.txt index 4171cd6228f..cf3671949e9 100644 --- a/UFZ/MSBNK-UFZ-WANA320201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA320201AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Azoxystrobin acid CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA320203B085PH.txt b/UFZ/MSBNK-UFZ-WANA320203B085PH.txt index 2c53f9b362f..5f1ba9f5e91 100644 --- a/UFZ/MSBNK-UFZ-WANA320203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA320203B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Azoxystrobin acid CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA320205070APH.txt b/UFZ/MSBNK-UFZ-WANA320205070APH.txt index 7baa2a5638a..fd101870338 100644 --- a/UFZ/MSBNK-UFZ-WANA320205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA320205070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Azoxystrobin acid CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA320211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA320211C9CFPH.txt index 6947bbcab73..f2057e4052c 100644 --- a/UFZ/MSBNK-UFZ-WANA320211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA320211C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Azoxystrobin acid CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA320213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA320213D9F1PH.txt index a0ea3085ee8..304370dd3bb 100644 --- a/UFZ/MSBNK-UFZ-WANA320213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA320213D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Azoxystrobin acid CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3202155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3202155BE0PH.txt index 263a923569e..8be0cf2118a 100644 --- a/UFZ/MSBNK-UFZ-WANA3202155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3202155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Azoxystrobin acid CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3202213166PH.txt b/UFZ/MSBNK-UFZ-WANA3202213166PH.txt index bc31165254f..022a14c1136 100644 --- a/UFZ/MSBNK-UFZ-WANA3202213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3202213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Azoxystrobin acid CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3202237762PH.txt b/UFZ/MSBNK-UFZ-WANA3202237762PH.txt index 19b6d84e22c..591b8dba0a4 100644 --- a/UFZ/MSBNK-UFZ-WANA3202237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3202237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Azoxystrobin acid CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA320225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA320225AF82PH.txt index ca41b53f2ee..8cc4c41e2c0 100644 --- a/UFZ/MSBNK-UFZ-WANA320225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA320225AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Azoxystrobin acid CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA346901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA346901AD6CPH.txt index 395410d7af6..f08b662c6c6 100644 --- a/UFZ/MSBNK-UFZ-WANA346901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA346901AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinmerac BH518-2 CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA346903B085PH.txt b/UFZ/MSBNK-UFZ-WANA346903B085PH.txt index 3d9107c881f..4832858e877 100644 --- a/UFZ/MSBNK-UFZ-WANA346903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA346903B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinmerac BH518-2 CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA346905070APH.txt b/UFZ/MSBNK-UFZ-WANA346905070APH.txt index d9a8381bbc5..e42e5d9df38 100644 --- a/UFZ/MSBNK-UFZ-WANA346905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA346905070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinmerac BH518-2 CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA346911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA346911C9CFPH.txt index b76c692ab44..d235190b4bd 100644 --- a/UFZ/MSBNK-UFZ-WANA346911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA346911C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinmerac BH518-2 CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA346913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA346913D9F1PH.txt index 5071f5bffed..65154ed410b 100644 --- a/UFZ/MSBNK-UFZ-WANA346913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA346913D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinmerac BH518-2 CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3469155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3469155BE0PH.txt index fa21acf7a4f..47f8d1a1586 100644 --- a/UFZ/MSBNK-UFZ-WANA3469155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3469155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinmerac BH518-2 CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3469213166PH.txt b/UFZ/MSBNK-UFZ-WANA3469213166PH.txt index e135f444522..11bad500dc5 100644 --- a/UFZ/MSBNK-UFZ-WANA3469213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3469213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinmerac BH518-2 CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3469237762PH.txt b/UFZ/MSBNK-UFZ-WANA3469237762PH.txt index 604ac77891b..9e01e4d07f1 100644 --- a/UFZ/MSBNK-UFZ-WANA3469237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3469237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinmerac BH518-2 CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA346925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA346925AF82PH.txt index 9552222c59e..1459f693f57 100644 --- a/UFZ/MSBNK-UFZ-WANA346925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA346925AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinmerac BH518-2 CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA350301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA350301AD6CPH.txt index 558520fc9ae..1fd583f7bcd 100644 --- a/UFZ/MSBNK-UFZ-WANA350301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA350301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methyldesphenylchloridazon CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one diff --git a/UFZ/MSBNK-UFZ-WANA350303B085PH.txt b/UFZ/MSBNK-UFZ-WANA350303B085PH.txt index 8095722b8b1..49eeb307edd 100644 --- a/UFZ/MSBNK-UFZ-WANA350303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA350303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methyldesphenylchloridazon CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one diff --git a/UFZ/MSBNK-UFZ-WANA350305070APH.txt b/UFZ/MSBNK-UFZ-WANA350305070APH.txt index 9dc68c47bd9..64d879bd5a5 100644 --- a/UFZ/MSBNK-UFZ-WANA350305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA350305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methyldesphenylchloridazon CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one diff --git a/UFZ/MSBNK-UFZ-WANA350311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA350311C9CFPH.txt index 696f381eeda..b74936e5a54 100644 --- a/UFZ/MSBNK-UFZ-WANA350311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA350311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methyldesphenylchloridazon CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one diff --git a/UFZ/MSBNK-UFZ-WANA350313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA350313D9F1PH.txt index fcf381eab24..d2ba00f81fb 100644 --- a/UFZ/MSBNK-UFZ-WANA350313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA350313D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methyldesphenylchloridazon CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one diff --git a/UFZ/MSBNK-UFZ-WANA3503155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3503155BE0PH.txt index ae6735dc64a..cfc11a053d8 100644 --- a/UFZ/MSBNK-UFZ-WANA3503155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3503155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methyldesphenylchloridazon CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one diff --git a/UFZ/MSBNK-UFZ-WANA3503213166PH.txt b/UFZ/MSBNK-UFZ-WANA3503213166PH.txt index 23c6dbae4b1..34560955132 100644 --- a/UFZ/MSBNK-UFZ-WANA3503213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3503213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methyldesphenylchloridazon CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one diff --git a/UFZ/MSBNK-UFZ-WANA3503237762PH.txt b/UFZ/MSBNK-UFZ-WANA3503237762PH.txt index cdc3b827bfc..8df78232f73 100644 --- a/UFZ/MSBNK-UFZ-WANA3503237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3503237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methyldesphenylchloridazon CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one diff --git a/UFZ/MSBNK-UFZ-WANA350325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA350325AF82PH.txt index 2c32853204f..a154ba9de7d 100644 --- a/UFZ/MSBNK-UFZ-WANA350325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA350325AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Methyldesphenylchloridazon CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one diff --git a/UFZ/MSBNK-UFZ-WANA372501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA372501AD6CPH.txt index 8fe42a20a4d..c9b191729b1 100644 --- a/UFZ/MSBNK-UFZ-WANA372501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA372501AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prochloraz BTS44596 CH$NAME: N-(Propyl(2-(2,4,6-trichlorophenoxy)ethyl)carbamoyl)formamide CH$NAME: N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide diff --git a/UFZ/MSBNK-UFZ-WANA372503B085PH.txt b/UFZ/MSBNK-UFZ-WANA372503B085PH.txt index 4e6edd97c1d..e702034d6f2 100644 --- a/UFZ/MSBNK-UFZ-WANA372503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA372503B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prochloraz BTS44596 CH$NAME: N-(Propyl(2-(2,4,6-trichlorophenoxy)ethyl)carbamoyl)formamide CH$NAME: N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide diff --git a/UFZ/MSBNK-UFZ-WANA372505070APH.txt b/UFZ/MSBNK-UFZ-WANA372505070APH.txt index 73a513e73ff..ada27006070 100644 --- a/UFZ/MSBNK-UFZ-WANA372505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA372505070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prochloraz BTS44596 CH$NAME: N-(Propyl(2-(2,4,6-trichlorophenoxy)ethyl)carbamoyl)formamide CH$NAME: N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide diff --git a/UFZ/MSBNK-UFZ-WANA372511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA372511C9CFPH.txt index 726538208c0..fa3a86191b9 100644 --- a/UFZ/MSBNK-UFZ-WANA372511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA372511C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prochloraz BTS44596 CH$NAME: N-(Propyl(2-(2,4,6-trichlorophenoxy)ethyl)carbamoyl)formamide CH$NAME: N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide diff --git a/UFZ/MSBNK-UFZ-WANA372513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA372513D9F1PH.txt index 2b79bbfffc8..9703f8085a9 100644 --- a/UFZ/MSBNK-UFZ-WANA372513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA372513D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prochloraz BTS44596 CH$NAME: N-(Propyl(2-(2,4,6-trichlorophenoxy)ethyl)carbamoyl)formamide CH$NAME: N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide diff --git a/UFZ/MSBNK-UFZ-WANA3725155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3725155BE0PH.txt index 3e6254e1368..3c0df9f5fef 100644 --- a/UFZ/MSBNK-UFZ-WANA3725155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3725155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prochloraz BTS44596 CH$NAME: N-(Propyl(2-(2,4,6-trichlorophenoxy)ethyl)carbamoyl)formamide CH$NAME: N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide diff --git a/UFZ/MSBNK-UFZ-WANA393511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA393511C9CFPH.txt index fc8f83468ae..ee1af4baee2 100644 --- a/UFZ/MSBNK-UFZ-WANA393511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA393511C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Hydroxydesethylterbuthylazine CH$NAME: CID 6455361 CH$NAME: 2-amino-6-(tert-butylamino)-1H-1,3,5-triazin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA393513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA393513D9F1PH.txt index aa3cabc6081..40c37fa6cfd 100644 --- a/UFZ/MSBNK-UFZ-WANA393513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA393513D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Hydroxydesethylterbuthylazine CH$NAME: CID 6455361 CH$NAME: 2-amino-6-(tert-butylamino)-1H-1,3,5-triazin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA3935155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3935155BE0PH.txt index 4cc48625f09..f48d28fb955 100644 --- a/UFZ/MSBNK-UFZ-WANA3935155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3935155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-Hydroxydesethylterbuthylazine CH$NAME: CID 6455361 CH$NAME: 2-amino-6-(tert-butylamino)-1H-1,3,5-triazin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA401201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA401201AD6CPH.txt index e67c1ebd2a8..8a585c6fa24 100644 --- a/UFZ/MSBNK-UFZ-WANA401201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA401201AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tylosin CH$NAME: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA401203B085PH.txt b/UFZ/MSBNK-UFZ-WANA401203B085PH.txt index dfb50567b9d..8e049f4a5cc 100644 --- a/UFZ/MSBNK-UFZ-WANA401203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA401203B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tylosin CH$NAME: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA401205070APH.txt b/UFZ/MSBNK-UFZ-WANA401205070APH.txt index d3792d98e07..efa84414118 100644 --- a/UFZ/MSBNK-UFZ-WANA401205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA401205070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tylosin CH$NAME: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA401211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA401211C9CFPH.txt index 2bf11c32ea6..0c69e89b867 100644 --- a/UFZ/MSBNK-UFZ-WANA401211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA401211C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tylosin CH$NAME: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA401213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA401213D9F1PH.txt index 3af5e284062..7ffc5693d80 100644 --- a/UFZ/MSBNK-UFZ-WANA401213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA401213D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tylosin CH$NAME: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA405401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA405401AD6CPH.txt index b668ca49423..3e8e8ad536e 100644 --- a/UFZ/MSBNK-UFZ-WANA405401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA405401AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-(Piperazin-1-yl)ethanamine CH$NAME: N-(2-Aminoethyl)piperazine CH$NAME: 2-piperazin-1-ylethanamine diff --git a/UFZ/MSBNK-UFZ-WANA405403B085PH.txt b/UFZ/MSBNK-UFZ-WANA405403B085PH.txt index 75e92ca6b6b..d6296e53cf6 100644 --- a/UFZ/MSBNK-UFZ-WANA405403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA405403B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-(Piperazin-1-yl)ethanamine CH$NAME: N-(2-Aminoethyl)piperazine CH$NAME: 2-piperazin-1-ylethanamine diff --git a/UFZ/MSBNK-UFZ-WANA405405070APH.txt b/UFZ/MSBNK-UFZ-WANA405405070APH.txt index eeec780090d..7d429c31f66 100644 --- a/UFZ/MSBNK-UFZ-WANA405405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA405405070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-(Piperazin-1-yl)ethanamine CH$NAME: N-(2-Aminoethyl)piperazine CH$NAME: 2-piperazin-1-ylethanamine diff --git a/UFZ/MSBNK-UFZ-WANA405411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA405411C9CFPH.txt index bd00958ba0c..5cf4e5f6ba4 100644 --- a/UFZ/MSBNK-UFZ-WANA405411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA405411C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-(Piperazin-1-yl)ethanamine CH$NAME: N-(2-Aminoethyl)piperazine CH$NAME: 2-piperazin-1-ylethanamine diff --git a/UFZ/MSBNK-UFZ-WANA405413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA405413D9F1PH.txt index ed990f46ce7..07dc6697bec 100644 --- a/UFZ/MSBNK-UFZ-WANA405413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA405413D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-(Piperazin-1-yl)ethanamine CH$NAME: N-(2-Aminoethyl)piperazine CH$NAME: 2-piperazin-1-ylethanamine diff --git a/UFZ/MSBNK-UFZ-WANA4054155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4054155BE0PH.txt index bbd99e3ca9c..05230f51f63 100644 --- a/UFZ/MSBNK-UFZ-WANA4054155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4054155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-(Piperazin-1-yl)ethanamine CH$NAME: N-(2-Aminoethyl)piperazine CH$NAME: 2-piperazin-1-ylethanamine diff --git a/UFZ/MSBNK-UFZ-WANA4054213166PH.txt b/UFZ/MSBNK-UFZ-WANA4054213166PH.txt index b629091c0e0..7b03b516cea 100644 --- a/UFZ/MSBNK-UFZ-WANA4054213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4054213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-(Piperazin-1-yl)ethanamine CH$NAME: N-(2-Aminoethyl)piperazine CH$NAME: 2-piperazin-1-ylethanamine diff --git a/UFZ/MSBNK-UFZ-WANA4054237762PH.txt b/UFZ/MSBNK-UFZ-WANA4054237762PH.txt index bf0e7cfb151..e671418b7d6 100644 --- a/UFZ/MSBNK-UFZ-WANA4054237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4054237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-(Piperazin-1-yl)ethanamine CH$NAME: N-(2-Aminoethyl)piperazine CH$NAME: 2-piperazin-1-ylethanamine diff --git a/UFZ/MSBNK-UFZ-WANA405425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA405425AF82PH.txt index cd80435f7fa..e3d0c4ee473 100644 --- a/UFZ/MSBNK-UFZ-WANA405425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA405425AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 2-(Piperazin-1-yl)ethanamine CH$NAME: N-(2-Aminoethyl)piperazine CH$NAME: 2-piperazin-1-ylethanamine diff --git a/UFZ/MSBNK-UFZ-WANA405501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA405501AD6CPH.txt index 4ebea8f3bf0..56deb8b3ebd 100644 --- a/UFZ/MSBNK-UFZ-WANA405501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA405501AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA405503B085PH.txt b/UFZ/MSBNK-UFZ-WANA405503B085PH.txt index ef95eb9c800..9712a2a6413 100644 --- a/UFZ/MSBNK-UFZ-WANA405503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA405503B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA405505070APH.txt b/UFZ/MSBNK-UFZ-WANA405505070APH.txt index da468b5de25..877207033f3 100644 --- a/UFZ/MSBNK-UFZ-WANA405505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA405505070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA405511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA405511C9CFPH.txt index b30519faab5..d567648bc48 100644 --- a/UFZ/MSBNK-UFZ-WANA405511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA405511C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA405513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA405513D9F1PH.txt index 805dd6595e2..0b75aa293b6 100644 --- a/UFZ/MSBNK-UFZ-WANA405513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA405513D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4055155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4055155BE0PH.txt index cc40034bce2..d0ae176f612 100644 --- a/UFZ/MSBNK-UFZ-WANA4055155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4055155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4055213166PH.txt b/UFZ/MSBNK-UFZ-WANA4055213166PH.txt index 5802e28897b..3c1da11e0f9 100644 --- a/UFZ/MSBNK-UFZ-WANA4055213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4055213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4055237762PH.txt b/UFZ/MSBNK-UFZ-WANA4055237762PH.txt index 8065d9634c1..75ad2751e64 100644 --- a/UFZ/MSBNK-UFZ-WANA4055237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4055237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA405525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA405525AF82PH.txt index 750d6d3b942..7878a9ad055 100644 --- a/UFZ/MSBNK-UFZ-WANA405525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA405525AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA406611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA406611C9CFPH.txt index b469cde4ad5..2558982b038 100644 --- a/UFZ/MSBNK-UFZ-WANA406611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA406611C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tripropyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H21O4P diff --git a/UFZ/MSBNK-UFZ-WANA406613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA406613D9F1PH.txt index 9957f26b46b..8ad4d7db7a2 100644 --- a/UFZ/MSBNK-UFZ-WANA406613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA406613D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tripropyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H21O4P diff --git a/UFZ/MSBNK-UFZ-WANA4066155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4066155BE0PH.txt index a423431fd7c..a6463ca3aa5 100644 --- a/UFZ/MSBNK-UFZ-WANA4066155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4066155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Tripropyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H21O4P diff --git a/UFZ/MSBNK-UFZ-WANA408301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA408301AD6CPH.txt index a03c05ca9f3..b4024aa1410 100644 --- a/UFZ/MSBNK-UFZ-WANA408301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA408301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prochloraz BTS40348 CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine diff --git a/UFZ/MSBNK-UFZ-WANA408303B085PH.txt b/UFZ/MSBNK-UFZ-WANA408303B085PH.txt index 31f8a0a77df..3fc0842225c 100644 --- a/UFZ/MSBNK-UFZ-WANA408303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA408303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prochloraz BTS40348 CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine diff --git a/UFZ/MSBNK-UFZ-WANA408305070APH.txt b/UFZ/MSBNK-UFZ-WANA408305070APH.txt index 1e104ccf3a6..38fb9080c6a 100644 --- a/UFZ/MSBNK-UFZ-WANA408305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA408305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prochloraz BTS40348 CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine diff --git a/UFZ/MSBNK-UFZ-WANA408311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA408311C9CFPH.txt index 53977be6656..589c6701c31 100644 --- a/UFZ/MSBNK-UFZ-WANA408311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA408311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prochloraz BTS40348 CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine diff --git a/UFZ/MSBNK-UFZ-WANA408313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA408313D9F1PH.txt index 5ff562dd271..150d7e568cd 100644 --- a/UFZ/MSBNK-UFZ-WANA408313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA408313D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prochloraz BTS40348 CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine diff --git a/UFZ/MSBNK-UFZ-WANA4083155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4083155BE0PH.txt index 452f54ed9b5..c6463aee386 100644 --- a/UFZ/MSBNK-UFZ-WANA4083155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4083155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prochloraz BTS40348 CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine diff --git a/UFZ/MSBNK-UFZ-WANA4083213166PH.txt b/UFZ/MSBNK-UFZ-WANA4083213166PH.txt index 4fe486b9e9d..e50b7fb42cb 100644 --- a/UFZ/MSBNK-UFZ-WANA4083213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4083213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prochloraz BTS40348 CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine diff --git a/UFZ/MSBNK-UFZ-WANA4083237762PH.txt b/UFZ/MSBNK-UFZ-WANA4083237762PH.txt index e182661c061..7bf32ef110d 100644 --- a/UFZ/MSBNK-UFZ-WANA4083237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4083237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prochloraz BTS40348 CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine diff --git a/UFZ/MSBNK-UFZ-WANA408325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA408325AF82PH.txt index d46d9ea664f..c55d3325b8b 100644 --- a/UFZ/MSBNK-UFZ-WANA408325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA408325AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Prochloraz BTS40348 CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine diff --git a/UFZ/MSBNK-UFZ-WANA408701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA408701AD6CPH.txt index 284495dc718..d06b57b81c9 100644 --- a/UFZ/MSBNK-UFZ-WANA408701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA408701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metazachlor BH 479-9 CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA408703B085PH.txt b/UFZ/MSBNK-UFZ-WANA408703B085PH.txt index ae61e7c1ebb..6ec88ec8b2c 100644 --- a/UFZ/MSBNK-UFZ-WANA408703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA408703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metazachlor BH 479-9 CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA408705070APH.txt b/UFZ/MSBNK-UFZ-WANA408705070APH.txt index b4e8c43ee9a..62e016e6a3c 100644 --- a/UFZ/MSBNK-UFZ-WANA408705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA408705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metazachlor BH 479-9 CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA408711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA408711C9CFPH.txt index 293e45b4196..73fc6afa363 100644 --- a/UFZ/MSBNK-UFZ-WANA408711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA408711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metazachlor BH 479-9 CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA408713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA408713D9F1PH.txt index a0b55f7ca48..54dbf0f9847 100644 --- a/UFZ/MSBNK-UFZ-WANA408713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA408713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metazachlor BH 479-9 CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4087155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4087155BE0PH.txt index b66ac5c1ecf..2c9ff4c1e08 100644 --- a/UFZ/MSBNK-UFZ-WANA4087155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4087155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metazachlor BH 479-9 CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4087213166PH.txt b/UFZ/MSBNK-UFZ-WANA4087213166PH.txt index 796de980e5d..bd546d52750 100644 --- a/UFZ/MSBNK-UFZ-WANA4087213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4087213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metazachlor BH 479-9 CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4087237762PH.txt b/UFZ/MSBNK-UFZ-WANA4087237762PH.txt index 6a158107d37..666cfa848b7 100644 --- a/UFZ/MSBNK-UFZ-WANA4087237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4087237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metazachlor BH 479-9 CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA408725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA408725AF82PH.txt index a612fe5243a..8db26de6956 100644 --- a/UFZ/MSBNK-UFZ-WANA408725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA408725AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metazachlor BH 479-9 CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA408801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA408801AD6CPH.txt index 5b533cff123..24d7ae78ea4 100644 --- a/UFZ/MSBNK-UFZ-WANA408801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA408801AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metazachlor BH 479-11 CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA408803B085PH.txt b/UFZ/MSBNK-UFZ-WANA408803B085PH.txt index 59ec24bf404..97b4b960a80 100644 --- a/UFZ/MSBNK-UFZ-WANA408803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA408803B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metazachlor BH 479-11 CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA408805070APH.txt b/UFZ/MSBNK-UFZ-WANA408805070APH.txt index f8c302b1b15..34a395b88d8 100644 --- a/UFZ/MSBNK-UFZ-WANA408805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA408805070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metazachlor BH 479-11 CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA408811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA408811C9CFPH.txt index ba785b6ec9a..afad5db785a 100644 --- a/UFZ/MSBNK-UFZ-WANA408811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA408811C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metazachlor BH 479-11 CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA408813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA408813D9F1PH.txt index 89dd4805e16..ed5a94ef4f3 100644 --- a/UFZ/MSBNK-UFZ-WANA408813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA408813D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metazachlor BH 479-11 CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4088155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4088155BE0PH.txt index 64bbd862b48..e67cbe012be 100644 --- a/UFZ/MSBNK-UFZ-WANA4088155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4088155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metazachlor BH 479-11 CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4088213166PH.txt b/UFZ/MSBNK-UFZ-WANA4088213166PH.txt index e850d059715..9ad2085a27d 100644 --- a/UFZ/MSBNK-UFZ-WANA4088213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4088213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metazachlor BH 479-11 CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4088237762PH.txt b/UFZ/MSBNK-UFZ-WANA4088237762PH.txt index 2c52e081e63..bee85ff0267 100644 --- a/UFZ/MSBNK-UFZ-WANA4088237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4088237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metazachlor BH 479-11 CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA408825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA408825AF82PH.txt index ecda4400a5f..61dd391a486 100644 --- a/UFZ/MSBNK-UFZ-WANA408825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA408825AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Metazachlor BH 479-11 CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA409501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA409501AD6CPH.txt index 8f7929206d3..4a4b4ce9f0b 100644 --- a/UFZ/MSBNK-UFZ-WANA409501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA409501AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluocinolone acetonide CH$NAME: (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA409503B085PH.txt b/UFZ/MSBNK-UFZ-WANA409503B085PH.txt index 2d2819eee8d..657f450ce47 100644 --- a/UFZ/MSBNK-UFZ-WANA409503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA409503B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluocinolone acetonide CH$NAME: (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA409505070APH.txt b/UFZ/MSBNK-UFZ-WANA409505070APH.txt index 9cd5e7beea7..4f98e7746a0 100644 --- a/UFZ/MSBNK-UFZ-WANA409505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA409505070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Fluocinolone acetonide CH$NAME: (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA409611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA409611C9CFPH.txt index c95a04edf32..4697f41b5a6 100644 --- a/UFZ/MSBNK-UFZ-WANA409611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA409611C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dexamethasone-21-acetate CH$NAME: Dexamethasone acetate CH$NAME: [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate diff --git a/UFZ/MSBNK-UFZ-WANA409613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA409613D9F1PH.txt index 029f42178ea..78bfb146946 100644 --- a/UFZ/MSBNK-UFZ-WANA409613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA409613D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Dexamethasone-21-acetate CH$NAME: Dexamethasone acetate CH$NAME: [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate diff --git a/UFZ/MSBNK-UFZ-WANA409901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA409901AD6CPH.txt index 5a5fe2cd44a..e9f55ba273a 100644 --- a/UFZ/MSBNK-UFZ-WANA409901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA409901AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 6-beta-Hydroxycortisol CH$NAME: 6beta-Hydroxycortisol CH$NAME: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA409903B085PH.txt b/UFZ/MSBNK-UFZ-WANA409903B085PH.txt index c1004755d07..4511e5a95a2 100644 --- a/UFZ/MSBNK-UFZ-WANA409903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA409903B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 6-beta-Hydroxycortisol CH$NAME: 6beta-Hydroxycortisol CH$NAME: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA409905070APH.txt b/UFZ/MSBNK-UFZ-WANA409905070APH.txt index c687743fbcd..0e14c0b5ac7 100644 --- a/UFZ/MSBNK-UFZ-WANA409905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA409905070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 6-beta-Hydroxycortisol CH$NAME: 6beta-Hydroxycortisol CH$NAME: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA409911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA409911C9CFPH.txt index ce4df3eac9c..1c30bfdb4d2 100644 --- a/UFZ/MSBNK-UFZ-WANA409911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA409911C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 6-beta-Hydroxycortisol CH$NAME: 6beta-Hydroxycortisol CH$NAME: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA409913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA409913D9F1PH.txt index 807a13dc4b1..3d545d35709 100644 --- a/UFZ/MSBNK-UFZ-WANA409913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA409913D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 6-beta-Hydroxycortisol CH$NAME: 6beta-Hydroxycortisol CH$NAME: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA4099213166PH.txt b/UFZ/MSBNK-UFZ-WANA4099213166PH.txt index 7d0326f4b69..38b5219559b 100644 --- a/UFZ/MSBNK-UFZ-WANA4099213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4099213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 6-beta-Hydroxycortisol CH$NAME: 6beta-Hydroxycortisol CH$NAME: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA4099237762PH.txt b/UFZ/MSBNK-UFZ-WANA4099237762PH.txt index 3ddce7e2afa..812518a2886 100644 --- a/UFZ/MSBNK-UFZ-WANA4099237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4099237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 6-beta-Hydroxycortisol CH$NAME: 6beta-Hydroxycortisol CH$NAME: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA409925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA409925AF82PH.txt index b21bba61fca..eee46cd6138 100644 --- a/UFZ/MSBNK-UFZ-WANA409925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA409925AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 6-beta-Hydroxycortisol CH$NAME: 6beta-Hydroxycortisol CH$NAME: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA410101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA410101AD6CPH.txt index f5a42055747..5f9b23a1766 100644 --- a/UFZ/MSBNK-UFZ-WANA410101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA410101AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Methyldodecylamine CH$NAME: N-methyldodecan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA410103B085PH.txt b/UFZ/MSBNK-UFZ-WANA410103B085PH.txt index c70690fdb4e..4b617e2a22d 100644 --- a/UFZ/MSBNK-UFZ-WANA410103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA410103B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Methyldodecylamine CH$NAME: N-methyldodecan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA410105070APH.txt b/UFZ/MSBNK-UFZ-WANA410105070APH.txt index 3facfbc28dd..8a497493fdf 100644 --- a/UFZ/MSBNK-UFZ-WANA410105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA410105070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Methyldodecylamine CH$NAME: N-methyldodecan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4101213166PH.txt b/UFZ/MSBNK-UFZ-WANA4101213166PH.txt index b457cd9ffc9..4c3b948616c 100644 --- a/UFZ/MSBNK-UFZ-WANA4101213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4101213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Methyldodecylamine CH$NAME: N-methyldodecan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4101237762PH.txt b/UFZ/MSBNK-UFZ-WANA4101237762PH.txt index 81dff040265..665e1eee452 100644 --- a/UFZ/MSBNK-UFZ-WANA4101237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4101237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Methyldodecylamine CH$NAME: N-methyldodecan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA410125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA410125AF82PH.txt index 10a4d321f04..5906c9655c4 100644 --- a/UFZ/MSBNK-UFZ-WANA410125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA410125AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N-Methyldodecylamine CH$NAME: N-methyldodecan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA410601AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA410601AD6CPM.txt index 1197024cdd5..b1f44477dbd 100644 --- a/UFZ/MSBNK-UFZ-WANA410601AD6CPM.txt +++ b/UFZ/MSBNK-UFZ-WANA410601AD6CPM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzyldimethyltetradecylammonium CH$NAME: benzyl-dimethyl-tetradecylazanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA410603B085PM.txt b/UFZ/MSBNK-UFZ-WANA410603B085PM.txt index 7f219deb2aa..bdd814c756f 100644 --- a/UFZ/MSBNK-UFZ-WANA410603B085PM.txt +++ b/UFZ/MSBNK-UFZ-WANA410603B085PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzyldimethyltetradecylammonium CH$NAME: benzyl-dimethyl-tetradecylazanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA410605070APM.txt b/UFZ/MSBNK-UFZ-WANA410605070APM.txt index e7dd8f98433..aa9a8947238 100644 --- a/UFZ/MSBNK-UFZ-WANA410605070APM.txt +++ b/UFZ/MSBNK-UFZ-WANA410605070APM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzyldimethyltetradecylammonium CH$NAME: benzyl-dimethyl-tetradecylazanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4106213166PM.txt b/UFZ/MSBNK-UFZ-WANA4106213166PM.txt index 3642ad9b020..de09559625f 100644 --- a/UFZ/MSBNK-UFZ-WANA4106213166PM.txt +++ b/UFZ/MSBNK-UFZ-WANA4106213166PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzyldimethyltetradecylammonium CH$NAME: benzyl-dimethyl-tetradecylazanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4106237762PM.txt b/UFZ/MSBNK-UFZ-WANA4106237762PM.txt index f3f5c22b3a6..2c97fa0d2e4 100644 --- a/UFZ/MSBNK-UFZ-WANA4106237762PM.txt +++ b/UFZ/MSBNK-UFZ-WANA4106237762PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzyldimethyltetradecylammonium CH$NAME: benzyl-dimethyl-tetradecylazanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA410625AF82PM.txt b/UFZ/MSBNK-UFZ-WANA410625AF82PM.txt index f2bc75c03e4..a45b1aa6da2 100644 --- a/UFZ/MSBNK-UFZ-WANA410625AF82PM.txt +++ b/UFZ/MSBNK-UFZ-WANA410625AF82PM.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Benzyldimethyltetradecylammonium CH$NAME: benzyl-dimethyl-tetradecylazanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA410701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA410701AD6CPH.txt index beec4046eb6..6f8e9e81116 100644 --- a/UFZ/MSBNK-UFZ-WANA410701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA410701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N,N-Dimethyltetradecylamine-N-oxide CH$NAME: 1-Tetradecanamine, N,N-dimethyl-, N-oxide CH$NAME: N,N-dimethyltetradecan-1-amine oxide diff --git a/UFZ/MSBNK-UFZ-WANA410703B085PH.txt b/UFZ/MSBNK-UFZ-WANA410703B085PH.txt index 1b530296e05..162ee58b7cf 100644 --- a/UFZ/MSBNK-UFZ-WANA410703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA410703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N,N-Dimethyltetradecylamine-N-oxide CH$NAME: 1-Tetradecanamine, N,N-dimethyl-, N-oxide CH$NAME: N,N-dimethyltetradecan-1-amine oxide diff --git a/UFZ/MSBNK-UFZ-WANA410705070APH.txt b/UFZ/MSBNK-UFZ-WANA410705070APH.txt index c57bf39f655..ba2a1d3d509 100644 --- a/UFZ/MSBNK-UFZ-WANA410705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA410705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N,N-Dimethyltetradecylamine-N-oxide CH$NAME: 1-Tetradecanamine, N,N-dimethyl-, N-oxide CH$NAME: N,N-dimethyltetradecan-1-amine oxide diff --git a/UFZ/MSBNK-UFZ-WANA410711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA410711C9CFPH.txt index 9dcfc6318e4..a413998cafa 100644 --- a/UFZ/MSBNK-UFZ-WANA410711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA410711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N,N-Dimethyltetradecylamine-N-oxide CH$NAME: 1-Tetradecanamine, N,N-dimethyl-, N-oxide CH$NAME: N,N-dimethyltetradecan-1-amine oxide diff --git a/UFZ/MSBNK-UFZ-WANA410713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA410713D9F1PH.txt index b722a89b126..50d238d5f2f 100644 --- a/UFZ/MSBNK-UFZ-WANA410713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA410713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N,N-Dimethyltetradecylamine-N-oxide CH$NAME: 1-Tetradecanamine, N,N-dimethyl-, N-oxide CH$NAME: N,N-dimethyltetradecan-1-amine oxide diff --git a/UFZ/MSBNK-UFZ-WANA4107155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4107155BE0PH.txt index a6d98a20a3f..e32991abe14 100644 --- a/UFZ/MSBNK-UFZ-WANA4107155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4107155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: N,N-Dimethyltetradecylamine-N-oxide CH$NAME: 1-Tetradecanamine, N,N-dimethyl-, N-oxide CH$NAME: N,N-dimethyltetradecan-1-amine oxide diff --git a/UFZ/MSBNK-UFZ-WANA411211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA411211C9CFPH.txt index 3ad904eedc3..93e6a6c3d8a 100644 --- a/UFZ/MSBNK-UFZ-WANA411211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA411211C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-tert-Butylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H15NO2S diff --git a/UFZ/MSBNK-UFZ-WANA411213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA411213D9F1PH.txt index 5455fc82940..eefd393280d 100644 --- a/UFZ/MSBNK-UFZ-WANA411213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411213D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-tert-Butylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H15NO2S diff --git a/UFZ/MSBNK-UFZ-WANA4112155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4112155BE0PH.txt index 2334fe5fcfd..7c4d2e37861 100644 --- a/UFZ/MSBNK-UFZ-WANA4112155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4112155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-tert-Butylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H15NO2S diff --git a/UFZ/MSBNK-UFZ-WANA4112213166PH.txt b/UFZ/MSBNK-UFZ-WANA4112213166PH.txt index 8a76fe38fdc..e2b2629b8fb 100644 --- a/UFZ/MSBNK-UFZ-WANA4112213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4112213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-tert-Butylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H15NO2S diff --git a/UFZ/MSBNK-UFZ-WANA4112237762PH.txt b/UFZ/MSBNK-UFZ-WANA4112237762PH.txt index 7add9a87572..b634b58faf1 100644 --- a/UFZ/MSBNK-UFZ-WANA4112237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4112237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-tert-Butylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H15NO2S diff --git a/UFZ/MSBNK-UFZ-WANA411225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA411225AF82PH.txt index 2274b380e48..8468a84ce90 100644 --- a/UFZ/MSBNK-UFZ-WANA411225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411225AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-tert-Butylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H15NO2S diff --git a/UFZ/MSBNK-UFZ-WANA411301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA411301AD6CPH.txt index 5e4c10fe31c..bf82dc16949 100644 --- a/UFZ/MSBNK-UFZ-WANA411301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA411301AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Piperine CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411303B085PH.txt b/UFZ/MSBNK-UFZ-WANA411303B085PH.txt index 11a44a3e181..b7e5f4a0325 100644 --- a/UFZ/MSBNK-UFZ-WANA411303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411303B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Piperine CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411305070APH.txt b/UFZ/MSBNK-UFZ-WANA411305070APH.txt index 4c444e4f8f5..190c17cc280 100644 --- a/UFZ/MSBNK-UFZ-WANA411305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA411305070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Piperine CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA411311C9CFPH.txt index c97031325b4..d7ced743ae9 100644 --- a/UFZ/MSBNK-UFZ-WANA411311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA411311C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Piperine CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA411313D9F1PH.txt index c055019dd7b..3f22aa5f90c 100644 --- a/UFZ/MSBNK-UFZ-WANA411313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411313D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Piperine CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4113155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4113155BE0PH.txt index 83ece0a1c26..940b5768c98 100644 --- a/UFZ/MSBNK-UFZ-WANA4113155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4113155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Piperine CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4113213166PH.txt b/UFZ/MSBNK-UFZ-WANA4113213166PH.txt index 5011c22ae20..283757ad127 100644 --- a/UFZ/MSBNK-UFZ-WANA4113213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4113213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Piperine CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4113237762PH.txt b/UFZ/MSBNK-UFZ-WANA4113237762PH.txt index 94109da4d13..4f0da884118 100644 --- a/UFZ/MSBNK-UFZ-WANA4113237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4113237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Piperine CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA411325AF82PH.txt index f1887d3c025..a852183289d 100644 --- a/UFZ/MSBNK-UFZ-WANA411325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411325AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Piperine CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA411401AD6CPH.txt index b439d7c6a69..52d44585769 100644 --- a/UFZ/MSBNK-UFZ-WANA411401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA411401AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Hydroxycoumarin CH$NAME: 4-hydroxychromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411403B085PH.txt b/UFZ/MSBNK-UFZ-WANA411403B085PH.txt index ba1fa14897e..600afbeb399 100644 --- a/UFZ/MSBNK-UFZ-WANA411403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411403B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Hydroxycoumarin CH$NAME: 4-hydroxychromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411405070APH.txt b/UFZ/MSBNK-UFZ-WANA411405070APH.txt index 852f5b53c0d..7631bb9b93c 100644 --- a/UFZ/MSBNK-UFZ-WANA411405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA411405070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Hydroxycoumarin CH$NAME: 4-hydroxychromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA411411C9CFPH.txt index 75bafcefb9b..2e74e943b4a 100644 --- a/UFZ/MSBNK-UFZ-WANA411411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA411411C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Hydroxycoumarin CH$NAME: 4-hydroxychromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA411413D9F1PH.txt index a7b86aefc21..e628f5181a1 100644 --- a/UFZ/MSBNK-UFZ-WANA411413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411413D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Hydroxycoumarin CH$NAME: 4-hydroxychromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4114155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4114155BE0PH.txt index 995a90bf460..5d3216f9625 100644 --- a/UFZ/MSBNK-UFZ-WANA4114155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4114155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Hydroxycoumarin CH$NAME: 4-hydroxychromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4114213166PH.txt b/UFZ/MSBNK-UFZ-WANA4114213166PH.txt index a290b8450b5..105f2282aca 100644 --- a/UFZ/MSBNK-UFZ-WANA4114213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4114213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Hydroxycoumarin CH$NAME: 4-hydroxychromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4114237762PH.txt b/UFZ/MSBNK-UFZ-WANA4114237762PH.txt index 4345bb16bd2..7fc0ff0d672 100644 --- a/UFZ/MSBNK-UFZ-WANA4114237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4114237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Hydroxycoumarin CH$NAME: 4-hydroxychromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA411425AF82PH.txt index 1a75f4005b7..4896a53df90 100644 --- a/UFZ/MSBNK-UFZ-WANA411425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411425AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: 4-Hydroxycoumarin CH$NAME: 4-hydroxychromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA411501AD6CPH.txt index 3ddb29d7926..df93c16cc67 100644 --- a/UFZ/MSBNK-UFZ-WANA411501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA411501AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: DINCH CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411503B085PH.txt b/UFZ/MSBNK-UFZ-WANA411503B085PH.txt index 7791219dea9..0c8cae27094 100644 --- a/UFZ/MSBNK-UFZ-WANA411503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411503B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: DINCH CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411505070APH.txt b/UFZ/MSBNK-UFZ-WANA411505070APH.txt index 491c2570896..43fc695139c 100644 --- a/UFZ/MSBNK-UFZ-WANA411505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA411505070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: DINCH CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA411511C9CFPH.txt index c41603a71ae..6e885f18ece 100644 --- a/UFZ/MSBNK-UFZ-WANA411511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA411511C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: DINCH CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA411513D9F1PH.txt index 1c01758c374..158c5e37129 100644 --- a/UFZ/MSBNK-UFZ-WANA411513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411513D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: DINCH CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4115155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4115155BE0PH.txt index de082871c13..5ca6e0a8b25 100644 --- a/UFZ/MSBNK-UFZ-WANA4115155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4115155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: DINCH CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4115213166PH.txt b/UFZ/MSBNK-UFZ-WANA4115213166PH.txt index dfd2b206f69..f4a169b9b90 100644 --- a/UFZ/MSBNK-UFZ-WANA4115213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4115213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: DINCH CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4115237762PH.txt b/UFZ/MSBNK-UFZ-WANA4115237762PH.txt index e8fc3f8a05a..a7ddf36faa0 100644 --- a/UFZ/MSBNK-UFZ-WANA4115237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4115237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: DINCH CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA411525AF82PH.txt index ef26b3a2378..a5a9dccce5f 100644 --- a/UFZ/MSBNK-UFZ-WANA411525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411525AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: DINCH CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA411701AD6CPH.txt index 9fc35bfb0af..f47f4e824c7 100644 --- a/UFZ/MSBNK-UFZ-WANA411701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA411701AD6CPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H7N diff --git a/UFZ/MSBNK-UFZ-WANA411703B085PH.txt b/UFZ/MSBNK-UFZ-WANA411703B085PH.txt index 1e8ce56de6a..4d8be02f2e7 100644 --- a/UFZ/MSBNK-UFZ-WANA411703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411703B085PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H7N diff --git a/UFZ/MSBNK-UFZ-WANA411705070APH.txt b/UFZ/MSBNK-UFZ-WANA411705070APH.txt index bd150e7cf0f..a8e95a1865b 100644 --- a/UFZ/MSBNK-UFZ-WANA411705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA411705070APH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H7N diff --git a/UFZ/MSBNK-UFZ-WANA411711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA411711C9CFPH.txt index 9dbda74535d..59505b7a69b 100644 --- a/UFZ/MSBNK-UFZ-WANA411711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA411711C9CFPH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H7N diff --git a/UFZ/MSBNK-UFZ-WANA411713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA411713D9F1PH.txt index a6b2c18bfe1..a853cb3389d 100644 --- a/UFZ/MSBNK-UFZ-WANA411713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411713D9F1PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H7N diff --git a/UFZ/MSBNK-UFZ-WANA4117155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4117155BE0PH.txt index a9d689be4c7..318bbb82a2f 100644 --- a/UFZ/MSBNK-UFZ-WANA4117155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4117155BE0PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H7N diff --git a/UFZ/MSBNK-UFZ-WANA4117213166PH.txt b/UFZ/MSBNK-UFZ-WANA4117213166PH.txt index 5cafe3dc7ad..65fa8f3089e 100644 --- a/UFZ/MSBNK-UFZ-WANA4117213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4117213166PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H7N diff --git a/UFZ/MSBNK-UFZ-WANA4117237762PH.txt b/UFZ/MSBNK-UFZ-WANA4117237762PH.txt index d6657789a2a..10ae1ffa59b 100644 --- a/UFZ/MSBNK-UFZ-WANA4117237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4117237762PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H7N diff --git a/UFZ/MSBNK-UFZ-WANA411725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA411725AF82PH.txt index cc93351e1de..12c35b77305 100644 --- a/UFZ/MSBNK-UFZ-WANA411725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411725AF82PH.txt @@ -4,7 +4,6 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 -COMMENT: CH$NAME: Quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H7N From 1cad1ae2177416e4137d249008c0e2a7583a91a0 Mon Sep 17 00:00:00 2001 From: Tobias Schulze Date: Sun, 13 Aug 2023 09:41:41 +0200 Subject: [PATCH 16/24] Add missing comment line --- UFZ/MSBNK-UFZ-WANA000201AD6CPH.txt | 1 + UFZ/MSBNK-UFZ-WANA000203B085PH.txt | 1 + UFZ/MSBNK-UFZ-WANA000205070APH.txt | 1 + UFZ/MSBNK-UFZ-WANA000211C9CFPH.txt | 1 + UFZ/MSBNK-UFZ-WANA000213D9F1PH.txt | 1 + UFZ/MSBNK-UFZ-WANA0002155BE0PH.txt | 1 + UFZ/MSBNK-UFZ-WANA0002213166PH.txt | 1 + UFZ/MSBNK-UFZ-WANA0002237762PH.txt | 1 + UFZ/MSBNK-UFZ-WANA000225AF82PH.txt | 1 + UFZ/MSBNK-UFZ-WANA0003213166PH.txt | 1 + UFZ/MSBNK-UFZ-WANA0003237762PH.txt | 1 + UFZ/MSBNK-UFZ-WANA000325AF82PH.txt | 1 + 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UFZ/MSBNK-UFZ-WANA4114237762PH.txt | 1 + UFZ/MSBNK-UFZ-WANA411425AF82PH.txt | 1 + UFZ/MSBNK-UFZ-WANA411501AD6CPH.txt | 1 + UFZ/MSBNK-UFZ-WANA411503B085PH.txt | 1 + UFZ/MSBNK-UFZ-WANA411505070APH.txt | 1 + UFZ/MSBNK-UFZ-WANA411511C9CFPH.txt | 1 + UFZ/MSBNK-UFZ-WANA411513D9F1PH.txt | 1 + UFZ/MSBNK-UFZ-WANA4115155BE0PH.txt | 1 + UFZ/MSBNK-UFZ-WANA4115213166PH.txt | 1 + UFZ/MSBNK-UFZ-WANA4115237762PH.txt | 1 + UFZ/MSBNK-UFZ-WANA411525AF82PH.txt | 1 + UFZ/MSBNK-UFZ-WANA411701AD6CPH.txt | 1 + UFZ/MSBNK-UFZ-WANA411703B085PH.txt | 1 + UFZ/MSBNK-UFZ-WANA411705070APH.txt | 1 + UFZ/MSBNK-UFZ-WANA411711C9CFPH.txt | 1 + UFZ/MSBNK-UFZ-WANA411713D9F1PH.txt | 1 + UFZ/MSBNK-UFZ-WANA4117155BE0PH.txt | 1 + UFZ/MSBNK-UFZ-WANA4117213166PH.txt | 1 + UFZ/MSBNK-UFZ-WANA4117237762PH.txt | 1 + UFZ/MSBNK-UFZ-WANA411725AF82PH.txt | 1 + 2072 files changed, 2072 insertions(+) diff --git a/UFZ/MSBNK-UFZ-WANA000201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA000201AD6CPH.txt index 43c222d75dc..af7652fe1e4 100644 --- a/UFZ/MSBNK-UFZ-WANA000201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA000201AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ciprofloxacin CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA000203B085PH.txt b/UFZ/MSBNK-UFZ-WANA000203B085PH.txt index 12f9449492f..f077ef5a577 100644 --- a/UFZ/MSBNK-UFZ-WANA000203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA000203B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ciprofloxacin CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA000205070APH.txt b/UFZ/MSBNK-UFZ-WANA000205070APH.txt index 14d69cea666..df7788fd158 100644 --- a/UFZ/MSBNK-UFZ-WANA000205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA000205070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ciprofloxacin CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA000211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA000211C9CFPH.txt index cfe9292978d..df18309740d 100644 --- a/UFZ/MSBNK-UFZ-WANA000211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA000211C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ciprofloxacin CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA000213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA000213D9F1PH.txt index e425f8cf8ed..4da8da328eb 100644 --- a/UFZ/MSBNK-UFZ-WANA000213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA000213D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ciprofloxacin CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0002155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0002155BE0PH.txt index 658f2bff0ad..49c90fc2643 100644 --- a/UFZ/MSBNK-UFZ-WANA0002155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0002155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ciprofloxacin CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0002213166PH.txt b/UFZ/MSBNK-UFZ-WANA0002213166PH.txt index 944ffa593df..8fa7dc95c5f 100644 --- a/UFZ/MSBNK-UFZ-WANA0002213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0002213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ciprofloxacin CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0002237762PH.txt b/UFZ/MSBNK-UFZ-WANA0002237762PH.txt index 7af1b128de0..82fc22ff0c4 100644 --- a/UFZ/MSBNK-UFZ-WANA0002237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0002237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ciprofloxacin CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA000225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA000225AF82PH.txt index 3cd8b61cc63..5b8d16d12a7 100644 --- a/UFZ/MSBNK-UFZ-WANA000225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA000225AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ciprofloxacin CH$NAME: 1-cyclopropyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0003213166PH.txt b/UFZ/MSBNK-UFZ-WANA0003213166PH.txt index 7395efc81ec..5082306c7a6 100644 --- a/UFZ/MSBNK-UFZ-WANA0003213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0003213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Phenazone CH$NAME: Antipyrine CH$NAME: 1,5-dimethyl-2-phenylpyrazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA0003237762PH.txt b/UFZ/MSBNK-UFZ-WANA0003237762PH.txt index 366e23611d6..f9f63f2e840 100644 --- a/UFZ/MSBNK-UFZ-WANA0003237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0003237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Phenazone CH$NAME: Antipyrine CH$NAME: 1,5-dimethyl-2-phenylpyrazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA000325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA000325AF82PH.txt index b2d1eb700e5..b723a9822e0 100644 --- a/UFZ/MSBNK-UFZ-WANA000325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA000325AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Phenazone CH$NAME: Antipyrine CH$NAME: 1,5-dimethyl-2-phenylpyrazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA000501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA000501AD6CPH.txt index af25efbfc9d..2891bf5810b 100644 --- a/UFZ/MSBNK-UFZ-WANA000501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA000501AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dichlorvos CH$NAME: 2,2-dichloroethenyl dimethyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA000503B085PH.txt b/UFZ/MSBNK-UFZ-WANA000503B085PH.txt index 37451c7e781..bfa668562b3 100644 --- a/UFZ/MSBNK-UFZ-WANA000503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA000503B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dichlorvos CH$NAME: 2,2-dichloroethenyl dimethyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA000505070APH.txt b/UFZ/MSBNK-UFZ-WANA000505070APH.txt index 1e95b4e5f8d..c636922d3fe 100644 --- a/UFZ/MSBNK-UFZ-WANA000505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA000505070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dichlorvos CH$NAME: 2,2-dichloroethenyl dimethyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA000611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA000611C9CFPH.txt index bed3f52c4f6..3cf63c2ada6 100644 --- a/UFZ/MSBNK-UFZ-WANA000611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA000611C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Azinphos methyl CH$NAME: Azinphos-methyl CH$NAME: 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA000613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA000613D9F1PH.txt index a6e3b24101c..400c7156990 100644 --- a/UFZ/MSBNK-UFZ-WANA000613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA000613D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Azinphos methyl CH$NAME: Azinphos-methyl CH$NAME: 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA0006155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0006155BE0PH.txt index 666279aba44..573c8d37097 100644 --- a/UFZ/MSBNK-UFZ-WANA0006155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0006155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Azinphos methyl CH$NAME: Azinphos-methyl CH$NAME: 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA0006213166PH.txt b/UFZ/MSBNK-UFZ-WANA0006213166PH.txt index 945b16b701b..324bc31778e 100644 --- a/UFZ/MSBNK-UFZ-WANA0006213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0006213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Azinphos methyl CH$NAME: Azinphos-methyl CH$NAME: 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA0006237762PH.txt b/UFZ/MSBNK-UFZ-WANA0006237762PH.txt index 37a46f6f8c1..4cbda6e34a8 100644 --- a/UFZ/MSBNK-UFZ-WANA0006237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0006237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Azinphos methyl CH$NAME: Azinphos-methyl CH$NAME: 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA000625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA000625AF82PH.txt index 70e1735ef89..cad378a57d7 100644 --- a/UFZ/MSBNK-UFZ-WANA000625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA000625AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Azinphos methyl CH$NAME: Azinphos-methyl CH$NAME: 3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA001201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA001201AD6CPH.txt index b6f29cd031a..06f2109fc98 100644 --- a/UFZ/MSBNK-UFZ-WANA001201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA001201AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propyphenazone CH$NAME: 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001203B085PH.txt b/UFZ/MSBNK-UFZ-WANA001203B085PH.txt index 7806121d417..cce604b0356 100644 --- a/UFZ/MSBNK-UFZ-WANA001203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA001203B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propyphenazone CH$NAME: 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001205070APH.txt b/UFZ/MSBNK-UFZ-WANA001205070APH.txt index d5851b0a724..c7074d8661e 100644 --- a/UFZ/MSBNK-UFZ-WANA001205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA001205070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propyphenazone CH$NAME: 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA001211C9CFPH.txt index aabb36dac8e..5d743cc461d 100644 --- a/UFZ/MSBNK-UFZ-WANA001211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA001211C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propyphenazone CH$NAME: 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA001213D9F1PH.txt index f4b052c2bdd..31117ee301c 100644 --- a/UFZ/MSBNK-UFZ-WANA001213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA001213D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propyphenazone CH$NAME: 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0012155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0012155BE0PH.txt index 02d870b4240..ef0dc5c95c4 100644 --- a/UFZ/MSBNK-UFZ-WANA0012155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0012155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propyphenazone CH$NAME: 1,5-dimethyl-2-phenyl-4-propan-2-ylpyrazol-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA001301AD6CPH.txt index 07153bb0c43..9691b0b64c3 100644 --- a/UFZ/MSBNK-UFZ-WANA001301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA001301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dimethoate CH$NAME: 2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001303B085PH.txt b/UFZ/MSBNK-UFZ-WANA001303B085PH.txt index 919a8e58555..bc5a0d760a3 100644 --- a/UFZ/MSBNK-UFZ-WANA001303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA001303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dimethoate CH$NAME: 2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001305070APH.txt b/UFZ/MSBNK-UFZ-WANA001305070APH.txt index ae6e67412e4..8c446a8788b 100644 --- a/UFZ/MSBNK-UFZ-WANA001305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA001305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dimethoate CH$NAME: 2-dimethoxyphosphinothioylsulfanyl-N-methylacetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA001601AD6CPH.txt index 812cfe7b97c..b735561f536 100644 --- a/UFZ/MSBNK-UFZ-WANA001601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA001601AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diuron CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001603B085PH.txt b/UFZ/MSBNK-UFZ-WANA001603B085PH.txt index f1e35a7f3ff..204eaf43766 100644 --- a/UFZ/MSBNK-UFZ-WANA001603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA001603B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diuron CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001605070APH.txt b/UFZ/MSBNK-UFZ-WANA001605070APH.txt index e76affa852e..29cf78007aa 100644 --- a/UFZ/MSBNK-UFZ-WANA001605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA001605070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diuron CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA001611C9CFPH.txt index d63b5cd1c29..604afc2ec69 100644 --- a/UFZ/MSBNK-UFZ-WANA001611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA001611C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diuron CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA001613D9F1PH.txt index 1c3120da20d..0fc7391485f 100644 --- a/UFZ/MSBNK-UFZ-WANA001613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA001613D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diuron CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0016155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0016155BE0PH.txt index c843f128f49..901afc626e7 100644 --- a/UFZ/MSBNK-UFZ-WANA0016155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0016155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diuron CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0016213166PH.txt b/UFZ/MSBNK-UFZ-WANA0016213166PH.txt index 334cc67005a..125895e9123 100644 --- a/UFZ/MSBNK-UFZ-WANA0016213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0016213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diuron CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0016237762PH.txt b/UFZ/MSBNK-UFZ-WANA0016237762PH.txt index 6a230540dad..f2b0411b69b 100644 --- a/UFZ/MSBNK-UFZ-WANA0016237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0016237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diuron CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA001625AF82PH.txt index c598a2e497a..18da9f4cde5 100644 --- a/UFZ/MSBNK-UFZ-WANA001625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA001625AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diuron CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA001701AD6CPH.txt index 07dde2a9a01..bf8a6398533 100644 --- a/UFZ/MSBNK-UFZ-WANA001701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA001701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Isoproturon CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001703B085PH.txt b/UFZ/MSBNK-UFZ-WANA001703B085PH.txt index ed4ffb7aa81..227a6279ce9 100644 --- a/UFZ/MSBNK-UFZ-WANA001703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA001703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Isoproturon CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001705070APH.txt b/UFZ/MSBNK-UFZ-WANA001705070APH.txt index fb96ef31bce..00a2863da4d 100644 --- a/UFZ/MSBNK-UFZ-WANA001705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA001705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Isoproturon CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA001711C9CFPH.txt index 0b4fbdb3210..243bca81aa6 100644 --- a/UFZ/MSBNK-UFZ-WANA001711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA001711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Isoproturon CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA001713D9F1PH.txt index 07e5d599d62..943dd42919a 100644 --- a/UFZ/MSBNK-UFZ-WANA001713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA001713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Isoproturon CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0017155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0017155BE0PH.txt index 87171ca438c..61776443c5d 100644 --- a/UFZ/MSBNK-UFZ-WANA0017155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0017155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Isoproturon CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0017213166PH.txt b/UFZ/MSBNK-UFZ-WANA0017213166PH.txt index 40a04a069ab..6a0c7246e5a 100644 --- a/UFZ/MSBNK-UFZ-WANA0017213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0017213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Isoproturon CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0017237762PH.txt b/UFZ/MSBNK-UFZ-WANA0017237762PH.txt index 4da56c209be..d90cd5f043f 100644 --- a/UFZ/MSBNK-UFZ-WANA0017237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0017237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Isoproturon CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA001725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA001725AF82PH.txt index 0de69cfab90..ee895953489 100644 --- a/UFZ/MSBNK-UFZ-WANA001725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA001725AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Isoproturon CH$NAME: 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA002403B085PH.txt b/UFZ/MSBNK-UFZ-WANA002403B085PH.txt index 4cc13b2fbc6..203a57ef348 100644 --- a/UFZ/MSBNK-UFZ-WANA002403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA002403B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Erythromycin CH$NAME: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0024237762PH.txt b/UFZ/MSBNK-UFZ-WANA0024237762PH.txt index 4a8605d2bfd..9cce1e43583 100644 --- a/UFZ/MSBNK-UFZ-WANA0024237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0024237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Erythromycin CH$NAME: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA002425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA002425AF82PH.txt index 5e74eceb7cc..107e208ca55 100644 --- a/UFZ/MSBNK-UFZ-WANA002425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA002425AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Erythromycin CH$NAME: (3R,4S,5S,6R,7R,9R,11R,12R,13S,14R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-7,12,13-trihydroxy-4-[(2R,4R,5S,6S)-5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl]oxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA003001AD6CPH.txt index 379cd34649a..990d4f8dce1 100644 --- a/UFZ/MSBNK-UFZ-WANA003001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA003001AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cyclophosphamide CH$NAME: N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003003B085PH.txt b/UFZ/MSBNK-UFZ-WANA003003B085PH.txt index 25377220169..aff40ad90d0 100644 --- a/UFZ/MSBNK-UFZ-WANA003003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA003003B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cyclophosphamide CH$NAME: N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003005070APH.txt b/UFZ/MSBNK-UFZ-WANA003005070APH.txt index 72b322b194e..262ff04a477 100644 --- a/UFZ/MSBNK-UFZ-WANA003005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA003005070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cyclophosphamide CH$NAME: N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0030213166PH.txt b/UFZ/MSBNK-UFZ-WANA0030213166PH.txt index c4098724b26..c63655268eb 100644 --- a/UFZ/MSBNK-UFZ-WANA0030213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0030213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cyclophosphamide CH$NAME: N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0030237762PH.txt b/UFZ/MSBNK-UFZ-WANA0030237762PH.txt index dba9efdf8da..60df4ace070 100644 --- a/UFZ/MSBNK-UFZ-WANA0030237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0030237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cyclophosphamide CH$NAME: N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA003025AF82PH.txt index 2134ed3365c..8656683e2a1 100644 --- a/UFZ/MSBNK-UFZ-WANA003025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA003025AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cyclophosphamide CH$NAME: N,N-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA003311C9CFPH.txt index c9af2e37495..218bf3b3a05 100644 --- a/UFZ/MSBNK-UFZ-WANA003311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA003311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diazinon CH$NAME: diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA003313D9F1PH.txt index 566f083c25a..80d64a8c4b1 100644 --- a/UFZ/MSBNK-UFZ-WANA003313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA003313D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diazinon CH$NAME: diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0033155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0033155BE0PH.txt index 3e68a31f9db..3bb850b39aa 100644 --- a/UFZ/MSBNK-UFZ-WANA0033155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0033155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diazinon CH$NAME: diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0033213166PH.txt b/UFZ/MSBNK-UFZ-WANA0033213166PH.txt index 698cd127c44..3727726d4de 100644 --- a/UFZ/MSBNK-UFZ-WANA0033213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0033213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diazinon CH$NAME: diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0033237762PH.txt b/UFZ/MSBNK-UFZ-WANA0033237762PH.txt index b62ed29e50d..cdfc2684c4b 100644 --- a/UFZ/MSBNK-UFZ-WANA0033237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0033237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diazinon CH$NAME: diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA003325AF82PH.txt index 85b3f459f46..f0fb81419cd 100644 --- a/UFZ/MSBNK-UFZ-WANA003325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA003325AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diazinon CH$NAME: diethoxy-(6-methyl-2-propan-2-ylpyrimidin-4-yl)oxy-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA003611C9CFPH.txt index 638c8908ffb..961819fb400 100644 --- a/UFZ/MSBNK-UFZ-WANA003611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA003611C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Chlorotoluron CH$NAME: 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA003613D9F1PH.txt index b0bbbf44250..dc4d04f1948 100644 --- a/UFZ/MSBNK-UFZ-WANA003613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA003613D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Chlorotoluron CH$NAME: 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0036155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0036155BE0PH.txt index 0d378a3b795..88013f2c996 100644 --- a/UFZ/MSBNK-UFZ-WANA0036155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0036155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Chlorotoluron CH$NAME: 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0036213166PH.txt b/UFZ/MSBNK-UFZ-WANA0036213166PH.txt index 8a9306b3f01..a75c912fb57 100644 --- a/UFZ/MSBNK-UFZ-WANA0036213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0036213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Chlorotoluron CH$NAME: 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0036237762PH.txt b/UFZ/MSBNK-UFZ-WANA0036237762PH.txt index af2f71117bc..d70412c4911 100644 --- a/UFZ/MSBNK-UFZ-WANA0036237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0036237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Chlorotoluron CH$NAME: 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA003625AF82PH.txt index fd04a4abc1d..828daf71e3e 100644 --- a/UFZ/MSBNK-UFZ-WANA003625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA003625AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Chlorotoluron CH$NAME: 3-(3-chloro-4-methylphenyl)-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA003711C9CFPH.txt index bc9c8cde49c..9e014db0a6d 100644 --- a/UFZ/MSBNK-UFZ-WANA003711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA003711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Paroxetine CH$NAME: 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA003713D9F1PH.txt index b284b3eac86..7a49d9d7b57 100644 --- a/UFZ/MSBNK-UFZ-WANA003713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA003713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Paroxetine CH$NAME: 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0037155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0037155BE0PH.txt index 773b5d65841..7036a00d877 100644 --- a/UFZ/MSBNK-UFZ-WANA0037155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0037155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Paroxetine CH$NAME: 3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA003911C9CFPH.txt index c8c9f2f16b3..12b1541f3ea 100644 --- a/UFZ/MSBNK-UFZ-WANA003911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA003911C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propranolol CH$NAME: 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA003913D9F1PH.txt index c5d06bcf02f..1fbcb9f995f 100644 --- a/UFZ/MSBNK-UFZ-WANA003913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA003913D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propranolol CH$NAME: 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0039155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0039155BE0PH.txt index 2ff32116404..7b91b9d7ffd 100644 --- a/UFZ/MSBNK-UFZ-WANA0039155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0039155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propranolol CH$NAME: 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0039213166PH.txt b/UFZ/MSBNK-UFZ-WANA0039213166PH.txt index ac1cb6ce51e..2513f4cf127 100644 --- a/UFZ/MSBNK-UFZ-WANA0039213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0039213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propranolol CH$NAME: 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0039237762PH.txt b/UFZ/MSBNK-UFZ-WANA0039237762PH.txt index 3fc4e68525d..e2853c739bc 100644 --- a/UFZ/MSBNK-UFZ-WANA0039237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0039237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propranolol CH$NAME: 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA003925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA003925AF82PH.txt index 61383176f4e..baeb6429eb2 100644 --- a/UFZ/MSBNK-UFZ-WANA003925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA003925AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propranolol CH$NAME: 1-naphthalen-1-yloxy-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA004001AD6CPH.txt index b282ca1b9a3..1baddecf03c 100644 --- a/UFZ/MSBNK-UFZ-WANA004001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA004001AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Verapamil CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004003B085PH.txt b/UFZ/MSBNK-UFZ-WANA004003B085PH.txt index 06f821f28ae..1c187cb8ac1 100644 --- a/UFZ/MSBNK-UFZ-WANA004003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA004003B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Verapamil CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004005070APH.txt b/UFZ/MSBNK-UFZ-WANA004005070APH.txt index ed261a1c89c..9c2c0ba9108 100644 --- a/UFZ/MSBNK-UFZ-WANA004005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA004005070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Verapamil CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA004011C9CFPH.txt index 31f2f8adceb..77eb01ab9e8 100644 --- a/UFZ/MSBNK-UFZ-WANA004011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA004011C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Verapamil CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA004013D9F1PH.txt index abf3ed781be..3e3c6334b8f 100644 --- a/UFZ/MSBNK-UFZ-WANA004013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA004013D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Verapamil CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0040155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0040155BE0PH.txt index 86e950b28bd..aaa588739a6 100644 --- a/UFZ/MSBNK-UFZ-WANA0040155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0040155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Verapamil CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0040213166PH.txt b/UFZ/MSBNK-UFZ-WANA0040213166PH.txt index 19b672d571a..ef76ac1bace 100644 --- a/UFZ/MSBNK-UFZ-WANA0040213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0040213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Verapamil CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0040237762PH.txt b/UFZ/MSBNK-UFZ-WANA0040237762PH.txt index 01446ac38b8..29e7b67684a 100644 --- a/UFZ/MSBNK-UFZ-WANA0040237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0040237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Verapamil CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA004025AF82PH.txt index 059c366ebbc..2054bbfe5a9 100644 --- a/UFZ/MSBNK-UFZ-WANA004025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA004025AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Verapamil CH$NAME: 2-(3,4-dimethoxyphenyl)-5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-ylpentanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA004301AD6CPH.txt index 2002e89461c..5e2ea1c03f6 100644 --- a/UFZ/MSBNK-UFZ-WANA004301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA004301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Myclobutanil CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004303B085PH.txt b/UFZ/MSBNK-UFZ-WANA004303B085PH.txt index 3d85fcde082..c7251a30766 100644 --- a/UFZ/MSBNK-UFZ-WANA004303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA004303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Myclobutanil CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004305070APH.txt b/UFZ/MSBNK-UFZ-WANA004305070APH.txt index a65f7cc17ce..4941c4e38bc 100644 --- a/UFZ/MSBNK-UFZ-WANA004305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA004305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Myclobutanil CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA004311C9CFPH.txt index 46675102270..4af72d68ec6 100644 --- a/UFZ/MSBNK-UFZ-WANA004311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA004311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Myclobutanil CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA004313D9F1PH.txt index 90255311a40..7ebd6ebbba6 100644 --- a/UFZ/MSBNK-UFZ-WANA004313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA004313D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Myclobutanil CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0043155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0043155BE0PH.txt index dc6d04e086e..6c7867817b7 100644 --- a/UFZ/MSBNK-UFZ-WANA0043155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0043155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Myclobutanil CH$NAME: 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA004501AD6CPH.txt index b42e28794a8..7972704f851 100644 --- a/UFZ/MSBNK-UFZ-WANA004501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA004501AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Iminostilbene CH$NAME: 11H-benzo[b][1]benzazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004503B085PH.txt b/UFZ/MSBNK-UFZ-WANA004503B085PH.txt index 33dbb35fb5c..53c84c3aa5a 100644 --- a/UFZ/MSBNK-UFZ-WANA004503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA004503B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Iminostilbene CH$NAME: 11H-benzo[b][1]benzazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004505070APH.txt b/UFZ/MSBNK-UFZ-WANA004505070APH.txt index 225c2850eaa..4b479f84385 100644 --- a/UFZ/MSBNK-UFZ-WANA004505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA004505070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Iminostilbene CH$NAME: 11H-benzo[b][1]benzazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA004511C9CFPH.txt index 41dc520c392..49dca1db95a 100644 --- a/UFZ/MSBNK-UFZ-WANA004511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA004511C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Iminostilbene CH$NAME: 11H-benzo[b][1]benzazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA004513D9F1PH.txt index 391db0b4855..2d3860a9bff 100644 --- a/UFZ/MSBNK-UFZ-WANA004513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA004513D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Iminostilbene CH$NAME: 11H-benzo[b][1]benzazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0045155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0045155BE0PH.txt index 982e986bf3b..6660828141b 100644 --- a/UFZ/MSBNK-UFZ-WANA0045155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0045155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Iminostilbene CH$NAME: 11H-benzo[b][1]benzazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0045213166PH.txt b/UFZ/MSBNK-UFZ-WANA0045213166PH.txt index 6297595c9c3..ffb29c665b0 100644 --- a/UFZ/MSBNK-UFZ-WANA0045213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0045213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Iminostilbene CH$NAME: 11H-benzo[b][1]benzazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0045237762PH.txt b/UFZ/MSBNK-UFZ-WANA0045237762PH.txt index 3a18ed3dc22..92a0644ff3b 100644 --- a/UFZ/MSBNK-UFZ-WANA0045237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0045237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Iminostilbene CH$NAME: 11H-benzo[b][1]benzazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA004525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA004525AF82PH.txt index 46ac3e9ebea..f7337fa0984 100644 --- a/UFZ/MSBNK-UFZ-WANA004525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA004525AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Iminostilbene CH$NAME: 11H-benzo[b][1]benzazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA005211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA005211C9CFPH.txt index cfee3e6af36..597e0d4a2e0 100644 --- a/UFZ/MSBNK-UFZ-WANA005211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA005211C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N,N-Dimethyldodecylamine N-oxide CH$NAME: Lauramine oxide CH$NAME: N,N-dimethyldodecan-1-amine oxide diff --git a/UFZ/MSBNK-UFZ-WANA005213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA005213D9F1PH.txt index d344e1965c6..2f6eb528701 100644 --- a/UFZ/MSBNK-UFZ-WANA005213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA005213D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N,N-Dimethyldodecylamine N-oxide CH$NAME: Lauramine oxide CH$NAME: N,N-dimethyldodecan-1-amine oxide diff --git a/UFZ/MSBNK-UFZ-WANA0052155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0052155BE0PH.txt index 00a8e506771..61eaeb3b228 100644 --- a/UFZ/MSBNK-UFZ-WANA0052155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0052155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N,N-Dimethyldodecylamine N-oxide CH$NAME: Lauramine oxide CH$NAME: N,N-dimethyldodecan-1-amine oxide diff --git a/UFZ/MSBNK-UFZ-WANA0052213166PH.txt b/UFZ/MSBNK-UFZ-WANA0052213166PH.txt index 617be190682..f8cedbe5192 100644 --- a/UFZ/MSBNK-UFZ-WANA0052213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0052213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N,N-Dimethyldodecylamine N-oxide CH$NAME: Lauramine oxide CH$NAME: N,N-dimethyldodecan-1-amine oxide diff --git a/UFZ/MSBNK-UFZ-WANA0052237762PH.txt b/UFZ/MSBNK-UFZ-WANA0052237762PH.txt index 1c990f74127..15056faaae0 100644 --- a/UFZ/MSBNK-UFZ-WANA0052237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0052237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N,N-Dimethyldodecylamine N-oxide CH$NAME: Lauramine oxide CH$NAME: N,N-dimethyldodecan-1-amine oxide diff --git a/UFZ/MSBNK-UFZ-WANA005225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA005225AF82PH.txt index 0146dd4baa3..9986def6e9e 100644 --- a/UFZ/MSBNK-UFZ-WANA005225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA005225AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N,N-Dimethyldodecylamine N-oxide CH$NAME: Lauramine oxide CH$NAME: N,N-dimethyldodecan-1-amine oxide diff --git a/UFZ/MSBNK-UFZ-WANA005501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA005501AD6CPH.txt index b2d23bc1e1c..238fdbb2c04 100644 --- a/UFZ/MSBNK-UFZ-WANA005501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA005501AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Triethylcitrate CH$NAME: Triethyl citrate CH$NAME: triethyl 2-hydroxypropane-1,2,3-tricarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA005503B085PH.txt b/UFZ/MSBNK-UFZ-WANA005503B085PH.txt index 771e0f6d73e..1649c4a5319 100644 --- a/UFZ/MSBNK-UFZ-WANA005503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA005503B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Triethylcitrate CH$NAME: Triethyl citrate CH$NAME: triethyl 2-hydroxypropane-1,2,3-tricarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA005505070APH.txt b/UFZ/MSBNK-UFZ-WANA005505070APH.txt index f2813660c23..bbc7b04a913 100644 --- a/UFZ/MSBNK-UFZ-WANA005505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA005505070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Triethylcitrate CH$NAME: Triethyl citrate CH$NAME: triethyl 2-hydroxypropane-1,2,3-tricarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA005513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA005513D9F1PH.txt index 57af574fbf2..d526863a2bf 100644 --- a/UFZ/MSBNK-UFZ-WANA005513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA005513D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Triethylcitrate CH$NAME: Triethyl citrate CH$NAME: triethyl 2-hydroxypropane-1,2,3-tricarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA006101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA006101AD6CPH.txt index 5c082298cde..a0c0d9e6c0f 100644 --- a/UFZ/MSBNK-UFZ-WANA006101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA006101AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imazalil CH$NAME: Enilconazole CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA006103B085PH.txt b/UFZ/MSBNK-UFZ-WANA006103B085PH.txt index 793dcd8ef4c..e8e5c610177 100644 --- a/UFZ/MSBNK-UFZ-WANA006103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA006103B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imazalil CH$NAME: Enilconazole CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA006105070APH.txt b/UFZ/MSBNK-UFZ-WANA006105070APH.txt index 6106247f24e..d99d4391937 100644 --- a/UFZ/MSBNK-UFZ-WANA006105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA006105070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imazalil CH$NAME: Enilconazole CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA006111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA006111C9CFPH.txt index caf392fa18c..2acb828e70f 100644 --- a/UFZ/MSBNK-UFZ-WANA006111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA006111C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imazalil CH$NAME: Enilconazole CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA006113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA006113D9F1PH.txt index ae05f8514dc..e9453259aed 100644 --- a/UFZ/MSBNK-UFZ-WANA006113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA006113D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imazalil CH$NAME: Enilconazole CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA0061155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0061155BE0PH.txt index dc5f86fd6f7..cf7471e1578 100644 --- a/UFZ/MSBNK-UFZ-WANA0061155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0061155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imazalil CH$NAME: Enilconazole CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA0061213166PH.txt b/UFZ/MSBNK-UFZ-WANA0061213166PH.txt index ded5609613b..d8cc008f185 100644 --- a/UFZ/MSBNK-UFZ-WANA0061213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0061213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imazalil CH$NAME: Enilconazole CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA0061237762PH.txt b/UFZ/MSBNK-UFZ-WANA0061237762PH.txt index 61d5a4f6814..cc6dd138433 100644 --- a/UFZ/MSBNK-UFZ-WANA0061237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0061237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imazalil CH$NAME: Enilconazole CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA006125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA006125AF82PH.txt index 9fa9c68da7a..c0874dcaff2 100644 --- a/UFZ/MSBNK-UFZ-WANA006125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA006125AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imazalil CH$NAME: Enilconazole CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-prop-2-enoxyethyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA006311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA006311C9CFPH.txt index 26a57c81832..aa8c24b01fd 100644 --- a/UFZ/MSBNK-UFZ-WANA006311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA006311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diflufenican CH$NAME: N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA006313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA006313D9F1PH.txt index aa14be08999..7d5e2f944d9 100644 --- a/UFZ/MSBNK-UFZ-WANA006313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA006313D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diflufenican CH$NAME: N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0063155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0063155BE0PH.txt index 0ff21aaec48..a7efb1fd503 100644 --- a/UFZ/MSBNK-UFZ-WANA0063155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0063155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diflufenican CH$NAME: N-(2,4-difluorophenyl)-2-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA006401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA006401AD6CPH.txt index 2e2e932413b..e65cf424fa0 100644 --- a/UFZ/MSBNK-UFZ-WANA006401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA006401AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Flusilazole CH$NAME: bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA006403B085PH.txt b/UFZ/MSBNK-UFZ-WANA006403B085PH.txt index ebafe1c56a4..0653d5f0606 100644 --- a/UFZ/MSBNK-UFZ-WANA006403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA006403B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Flusilazole CH$NAME: bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA006405070APH.txt b/UFZ/MSBNK-UFZ-WANA006405070APH.txt index d25fe604d8d..23e29153fbe 100644 --- a/UFZ/MSBNK-UFZ-WANA006405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA006405070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Flusilazole CH$NAME: bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA006501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA006501AD6CPH.txt index a656c8a309c..674576ac3a8 100644 --- a/UFZ/MSBNK-UFZ-WANA006501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA006501AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Trifloxystrobin CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA006503B085PH.txt b/UFZ/MSBNK-UFZ-WANA006503B085PH.txt index 419d0df116f..0e8233bba69 100644 --- a/UFZ/MSBNK-UFZ-WANA006503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA006503B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Trifloxystrobin CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA006505070APH.txt b/UFZ/MSBNK-UFZ-WANA006505070APH.txt index e1e4a8b9f9c..930241d87f8 100644 --- a/UFZ/MSBNK-UFZ-WANA006505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA006505070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Trifloxystrobin CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA006511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA006511C9CFPH.txt index 97b5b96748a..3f15955aa6d 100644 --- a/UFZ/MSBNK-UFZ-WANA006511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA006511C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Trifloxystrobin CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA006513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA006513D9F1PH.txt index e87e2122036..96fbb6fc0e5 100644 --- a/UFZ/MSBNK-UFZ-WANA006513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA006513D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Trifloxystrobin CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0065155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0065155BE0PH.txt index 324b06fd22f..941a7d4c3ac 100644 --- a/UFZ/MSBNK-UFZ-WANA0065155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0065155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Trifloxystrobin CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0065213166PH.txt b/UFZ/MSBNK-UFZ-WANA0065213166PH.txt index f072c94d697..5611802185d 100644 --- a/UFZ/MSBNK-UFZ-WANA0065213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0065213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Trifloxystrobin CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0065237762PH.txt b/UFZ/MSBNK-UFZ-WANA0065237762PH.txt index d8207b74e0a..87167953217 100644 --- a/UFZ/MSBNK-UFZ-WANA0065237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0065237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Trifloxystrobin CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA006525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA006525AF82PH.txt index 5c5d220f720..5cbf3a46fe4 100644 --- a/UFZ/MSBNK-UFZ-WANA006525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA006525AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Trifloxystrobin CH$NAME: methyl (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA006701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA006701AD6CPH.txt index 862e7108e73..7e492859b3f 100644 --- a/UFZ/MSBNK-UFZ-WANA006701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA006701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propoxycarbazone CH$NAME: methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA006703B085PH.txt b/UFZ/MSBNK-UFZ-WANA006703B085PH.txt index 9bfbbab7f09..cc1ac5c701b 100644 --- a/UFZ/MSBNK-UFZ-WANA006703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA006703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propoxycarbazone CH$NAME: methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA006705070APH.txt b/UFZ/MSBNK-UFZ-WANA006705070APH.txt index 25480fc9fd6..ecee728c3b8 100644 --- a/UFZ/MSBNK-UFZ-WANA006705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA006705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propoxycarbazone CH$NAME: methyl 2-[(4-methyl-5-oxo-3-propoxy-1,2,4-triazole-1-carbonyl)sulfamoyl]benzoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA007301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA007301AD6CPH.txt index 8397190ac59..abba3eedae4 100644 --- a/UFZ/MSBNK-UFZ-WANA007301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA007301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Methylbenzothiazole CH$NAME: 2-methyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA007303B085PH.txt b/UFZ/MSBNK-UFZ-WANA007303B085PH.txt index c70b36f6694..b942b739786 100644 --- a/UFZ/MSBNK-UFZ-WANA007303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA007303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Methylbenzothiazole CH$NAME: 2-methyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA007305070APH.txt b/UFZ/MSBNK-UFZ-WANA007305070APH.txt index dd62f8c8125..eaee4b045dc 100644 --- a/UFZ/MSBNK-UFZ-WANA007305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA007305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Methylbenzothiazole CH$NAME: 2-methyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA007311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA007311C9CFPH.txt index 0f9bd5e7296..8c198f7b55f 100644 --- a/UFZ/MSBNK-UFZ-WANA007311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA007311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Methylbenzothiazole CH$NAME: 2-methyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA007313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA007313D9F1PH.txt index 81499bd3170..585cf16f2a0 100644 --- a/UFZ/MSBNK-UFZ-WANA007313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA007313D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Methylbenzothiazole CH$NAME: 2-methyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0073155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0073155BE0PH.txt index ef887fa436d..6d0cfefe34d 100644 --- a/UFZ/MSBNK-UFZ-WANA0073155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0073155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Methylbenzothiazole CH$NAME: 2-methyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0073213166PH.txt b/UFZ/MSBNK-UFZ-WANA0073213166PH.txt index 5794bd7c728..1fce2cff20b 100644 --- a/UFZ/MSBNK-UFZ-WANA0073213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0073213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Methylbenzothiazole CH$NAME: 2-methyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0073237762PH.txt b/UFZ/MSBNK-UFZ-WANA0073237762PH.txt index aec05423d12..cf7e3d199db 100644 --- a/UFZ/MSBNK-UFZ-WANA0073237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0073237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Methylbenzothiazole CH$NAME: 2-methyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA007325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA007325AF82PH.txt index f898adb814f..2f24c539d72 100644 --- a/UFZ/MSBNK-UFZ-WANA007325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA007325AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Methylbenzothiazole CH$NAME: 2-methyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA008901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA008901AD6CPH.txt index 8e5f4865fdb..a2e75c0caf4 100644 --- a/UFZ/MSBNK-UFZ-WANA008901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA008901AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Acetonaphthone CH$NAME: 2-Acetylnaphthalene CH$NAME: 1-naphthalen-2-ylethanone diff --git a/UFZ/MSBNK-UFZ-WANA008903B085PH.txt b/UFZ/MSBNK-UFZ-WANA008903B085PH.txt index 670a5a685bc..fb72d764cb9 100644 --- a/UFZ/MSBNK-UFZ-WANA008903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA008903B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Acetonaphthone CH$NAME: 2-Acetylnaphthalene CH$NAME: 1-naphthalen-2-ylethanone diff --git a/UFZ/MSBNK-UFZ-WANA008905070APH.txt b/UFZ/MSBNK-UFZ-WANA008905070APH.txt index f25159f3d97..5aa7c9b79bf 100644 --- a/UFZ/MSBNK-UFZ-WANA008905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA008905070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Acetonaphthone CH$NAME: 2-Acetylnaphthalene CH$NAME: 1-naphthalen-2-ylethanone diff --git a/UFZ/MSBNK-UFZ-WANA008911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA008911C9CFPH.txt index 7f4988bb26a..2745b1dedb1 100644 --- a/UFZ/MSBNK-UFZ-WANA008911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA008911C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Acetonaphthone CH$NAME: 2-Acetylnaphthalene CH$NAME: 1-naphthalen-2-ylethanone diff --git a/UFZ/MSBNK-UFZ-WANA008913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA008913D9F1PH.txt index 00b9a8ecc01..260b159a4a3 100644 --- a/UFZ/MSBNK-UFZ-WANA008913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA008913D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Acetonaphthone CH$NAME: 2-Acetylnaphthalene CH$NAME: 1-naphthalen-2-ylethanone diff --git a/UFZ/MSBNK-UFZ-WANA0089155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0089155BE0PH.txt index 2057b27fe84..1994cb51e1c 100644 --- a/UFZ/MSBNK-UFZ-WANA0089155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0089155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Acetonaphthone CH$NAME: 2-Acetylnaphthalene CH$NAME: 1-naphthalen-2-ylethanone diff --git a/UFZ/MSBNK-UFZ-WANA0089213166PH.txt b/UFZ/MSBNK-UFZ-WANA0089213166PH.txt index c95633c319b..670fe629f7c 100644 --- a/UFZ/MSBNK-UFZ-WANA0089213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0089213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Acetonaphthone CH$NAME: 2-Acetylnaphthalene CH$NAME: 1-naphthalen-2-ylethanone diff --git a/UFZ/MSBNK-UFZ-WANA0089237762PH.txt b/UFZ/MSBNK-UFZ-WANA0089237762PH.txt index fb5fd8939d9..c172fae19b7 100644 --- a/UFZ/MSBNK-UFZ-WANA0089237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0089237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Acetonaphthone CH$NAME: 2-Acetylnaphthalene CH$NAME: 1-naphthalen-2-ylethanone diff --git a/UFZ/MSBNK-UFZ-WANA008925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA008925AF82PH.txt index c66462f3391..1a027d96ee3 100644 --- a/UFZ/MSBNK-UFZ-WANA008925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA008925AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Acetonaphthone CH$NAME: 2-Acetylnaphthalene CH$NAME: 1-naphthalen-2-ylethanone diff --git a/UFZ/MSBNK-UFZ-WANA009001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA009001AD6CPH.txt index 260f389429f..9b5436eb1eb 100644 --- a/UFZ/MSBNK-UFZ-WANA009001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA009001AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metribuzin CH$NAME: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA009003B085PH.txt b/UFZ/MSBNK-UFZ-WANA009003B085PH.txt index e3603bdb7ef..fa80fc57c5d 100644 --- a/UFZ/MSBNK-UFZ-WANA009003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA009003B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metribuzin CH$NAME: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA009005070APH.txt b/UFZ/MSBNK-UFZ-WANA009005070APH.txt index 6e28a955de1..6b48f4aece8 100644 --- a/UFZ/MSBNK-UFZ-WANA009005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA009005070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metribuzin CH$NAME: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA009011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA009011C9CFPH.txt index aa6fba3e0af..1d0e253a32c 100644 --- a/UFZ/MSBNK-UFZ-WANA009011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA009011C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metribuzin CH$NAME: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA009013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA009013D9F1PH.txt index d088dff6df9..03f1a66ce24 100644 --- a/UFZ/MSBNK-UFZ-WANA009013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA009013D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metribuzin CH$NAME: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0090155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0090155BE0PH.txt index cdae0874ba8..9ba2573eb1a 100644 --- a/UFZ/MSBNK-UFZ-WANA0090155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0090155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metribuzin CH$NAME: 4-amino-6-tert-butyl-3-methylsulfanyl-1,2,4-triazin-5-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA009201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA009201AD6CPH.txt index 3dee8a64eef..49f7ee08b4f 100644 --- a/UFZ/MSBNK-UFZ-WANA009201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA009201AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dimethenamid CH$NAME: 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA009203B085PH.txt b/UFZ/MSBNK-UFZ-WANA009203B085PH.txt index cf22401a3fc..73f30f90cb8 100644 --- a/UFZ/MSBNK-UFZ-WANA009203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA009203B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dimethenamid CH$NAME: 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA009205070APH.txt b/UFZ/MSBNK-UFZ-WANA009205070APH.txt index dcaa38aa0da..62db4ec17bf 100644 --- a/UFZ/MSBNK-UFZ-WANA009205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA009205070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dimethenamid CH$NAME: 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-(1-methoxypropan-2-yl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA009711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA009711C9CFPH.txt index a0da7da5428..40da9880d0c 100644 --- a/UFZ/MSBNK-UFZ-WANA009711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA009711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Hexazinone CH$NAME: 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA009713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA009713D9F1PH.txt index b96184cc538..b32d681c277 100644 --- a/UFZ/MSBNK-UFZ-WANA009713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA009713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Hexazinone CH$NAME: 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0097155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0097155BE0PH.txt index 4a5881e1e5c..a89bf49db9d 100644 --- a/UFZ/MSBNK-UFZ-WANA0097155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0097155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Hexazinone CH$NAME: 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA010601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA010601AD6CPH.txt index 7094a3ad53a..1123a50093e 100644 --- a/UFZ/MSBNK-UFZ-WANA010601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA010601AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Carbetamide CH$NAME: Carbetamex CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate diff --git a/UFZ/MSBNK-UFZ-WANA010603B085PH.txt b/UFZ/MSBNK-UFZ-WANA010603B085PH.txt index 175f87d098b..c0be8dd0313 100644 --- a/UFZ/MSBNK-UFZ-WANA010603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA010603B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Carbetamide CH$NAME: Carbetamex CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate diff --git a/UFZ/MSBNK-UFZ-WANA010605070APH.txt b/UFZ/MSBNK-UFZ-WANA010605070APH.txt index 8cdbcdee8e0..c2414add72a 100644 --- a/UFZ/MSBNK-UFZ-WANA010605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA010605070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Carbetamide CH$NAME: Carbetamex CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate diff --git a/UFZ/MSBNK-UFZ-WANA010611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA010611C9CFPH.txt index 74b2c5092b1..120fc8ebfe6 100644 --- a/UFZ/MSBNK-UFZ-WANA010611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA010611C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Carbetamide CH$NAME: Carbetamex CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate diff --git a/UFZ/MSBNK-UFZ-WANA010613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA010613D9F1PH.txt index 73d59c33996..98c6b3a7158 100644 --- a/UFZ/MSBNK-UFZ-WANA010613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA010613D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Carbetamide CH$NAME: Carbetamex CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate diff --git a/UFZ/MSBNK-UFZ-WANA0106155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0106155BE0PH.txt index f9746aa10d0..67f450dc83b 100644 --- a/UFZ/MSBNK-UFZ-WANA0106155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0106155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Carbetamide CH$NAME: Carbetamex CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate diff --git a/UFZ/MSBNK-UFZ-WANA0106213166PH.txt b/UFZ/MSBNK-UFZ-WANA0106213166PH.txt index bb50a7bb3a2..acd9334fc25 100644 --- a/UFZ/MSBNK-UFZ-WANA0106213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0106213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Carbetamide CH$NAME: Carbetamex CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate diff --git a/UFZ/MSBNK-UFZ-WANA0106237762PH.txt b/UFZ/MSBNK-UFZ-WANA0106237762PH.txt index 48018f376c9..e4243bf660a 100644 --- a/UFZ/MSBNK-UFZ-WANA0106237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0106237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Carbetamide CH$NAME: Carbetamex CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate diff --git a/UFZ/MSBNK-UFZ-WANA010625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA010625AF82PH.txt index dbf56425a64..76141b33f19 100644 --- a/UFZ/MSBNK-UFZ-WANA010625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA010625AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Carbetamide CH$NAME: Carbetamex CH$NAME: [(2R)-1-(ethylamino)-1-oxopropan-2-yl] N-phenylcarbamate diff --git a/UFZ/MSBNK-UFZ-WANA010701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA010701AD6CPH.txt index 7c89e207026..592f8bdad8c 100644 --- a/UFZ/MSBNK-UFZ-WANA010701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA010701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metalaxyl CH$NAME: methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA010703B085PH.txt b/UFZ/MSBNK-UFZ-WANA010703B085PH.txt index eaf1734a658..a5b0ff268b0 100644 --- a/UFZ/MSBNK-UFZ-WANA010703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA010703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metalaxyl CH$NAME: methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA010705070APH.txt b/UFZ/MSBNK-UFZ-WANA010705070APH.txt index 99b85ab36e3..1eac538f053 100644 --- a/UFZ/MSBNK-UFZ-WANA010705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA010705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metalaxyl CH$NAME: methyl 2-(N-(2-methoxyacetyl)-2,6-dimethylanilino)propanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0110213166PH.txt b/UFZ/MSBNK-UFZ-WANA0110213166PH.txt index 1473060dc9e..2c7e75f6f2f 100644 --- a/UFZ/MSBNK-UFZ-WANA0110213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0110213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cyproconazole CH$NAME: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0110237762PH.txt b/UFZ/MSBNK-UFZ-WANA0110237762PH.txt index ab6346ff52e..ba1193e9d0e 100644 --- a/UFZ/MSBNK-UFZ-WANA0110237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0110237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cyproconazole CH$NAME: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA011025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA011025AF82PH.txt index f608ef7405b..e8ce31a52ca 100644 --- a/UFZ/MSBNK-UFZ-WANA011025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA011025AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cyproconazole CH$NAME: 2-(4-chlorophenyl)-3-cyclopropyl-1-(1,2,4-triazol-1-yl)butan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA011101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA011101AD6CPH.txt index f917bbd4034..b3d5a362a30 100644 --- a/UFZ/MSBNK-UFZ-WANA011101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA011101AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cyprodinil CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA011103B085PH.txt b/UFZ/MSBNK-UFZ-WANA011103B085PH.txt index 512b3e151e1..d279cd58937 100644 --- a/UFZ/MSBNK-UFZ-WANA011103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA011103B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cyprodinil CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA011105070APH.txt b/UFZ/MSBNK-UFZ-WANA011105070APH.txt index a471c0a5ad2..1fc045a568c 100644 --- a/UFZ/MSBNK-UFZ-WANA011105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA011105070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cyprodinil CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA011111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA011111C9CFPH.txt index 0409a4506e6..51c8249c035 100644 --- a/UFZ/MSBNK-UFZ-WANA011111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA011111C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cyprodinil CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA011113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA011113D9F1PH.txt index ffcf1ac4fc4..0cf9108db22 100644 --- a/UFZ/MSBNK-UFZ-WANA011113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA011113D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cyprodinil CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0111155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0111155BE0PH.txt index 84e584c80b0..7dcac3a13b5 100644 --- a/UFZ/MSBNK-UFZ-WANA0111155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0111155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cyprodinil CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0111213166PH.txt b/UFZ/MSBNK-UFZ-WANA0111213166PH.txt index 59d6330c4c6..eb97f57ddfe 100644 --- a/UFZ/MSBNK-UFZ-WANA0111213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0111213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cyprodinil CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0111237762PH.txt b/UFZ/MSBNK-UFZ-WANA0111237762PH.txt index 53637516945..5c5ad6b7fc9 100644 --- a/UFZ/MSBNK-UFZ-WANA0111237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0111237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cyprodinil CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA011125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA011125AF82PH.txt index f60d9fdfc6a..5d89cb8ed0b 100644 --- a/UFZ/MSBNK-UFZ-WANA011125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA011125AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cyprodinil CH$NAME: 4-cyclopropyl-6-methyl-N-phenylpyrimidin-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA011701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA011701AD6CPH.txt index 57808db4be0..a6db3d1de72 100644 --- a/UFZ/MSBNK-UFZ-WANA011701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA011701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imidacloprid CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide diff --git a/UFZ/MSBNK-UFZ-WANA011703B085PH.txt b/UFZ/MSBNK-UFZ-WANA011703B085PH.txt index 652eec67c65..0bf4b120cee 100644 --- a/UFZ/MSBNK-UFZ-WANA011703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA011703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imidacloprid CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide diff --git a/UFZ/MSBNK-UFZ-WANA011705070APH.txt b/UFZ/MSBNK-UFZ-WANA011705070APH.txt index 121f7028318..7ed88877fcd 100644 --- a/UFZ/MSBNK-UFZ-WANA011705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA011705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imidacloprid CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide diff --git a/UFZ/MSBNK-UFZ-WANA011711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA011711C9CFPH.txt index 989dd9cc946..b0979753b9e 100644 --- a/UFZ/MSBNK-UFZ-WANA011711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA011711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imidacloprid CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide diff --git a/UFZ/MSBNK-UFZ-WANA011713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA011713D9F1PH.txt index 4db49392ce8..01bacb23d4d 100644 --- a/UFZ/MSBNK-UFZ-WANA011713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA011713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imidacloprid CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide diff --git a/UFZ/MSBNK-UFZ-WANA0117155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0117155BE0PH.txt index 98d13d7398e..9aa9035938a 100644 --- a/UFZ/MSBNK-UFZ-WANA0117155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0117155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imidacloprid CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide diff --git a/UFZ/MSBNK-UFZ-WANA0117213166PH.txt b/UFZ/MSBNK-UFZ-WANA0117213166PH.txt index f3d50082f6d..a404034f847 100644 --- a/UFZ/MSBNK-UFZ-WANA0117213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0117213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imidacloprid CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide diff --git a/UFZ/MSBNK-UFZ-WANA0117237762PH.txt b/UFZ/MSBNK-UFZ-WANA0117237762PH.txt index e4f072e0f83..874920d1e0d 100644 --- a/UFZ/MSBNK-UFZ-WANA0117237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0117237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imidacloprid CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide diff --git a/UFZ/MSBNK-UFZ-WANA011725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA011725AF82PH.txt index 508cc11c267..b0e008200c1 100644 --- a/UFZ/MSBNK-UFZ-WANA011725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA011725AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imidacloprid CH$NAME: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide CH$NAME: N-[1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-yl]nitramide diff --git a/UFZ/MSBNK-UFZ-WANA011801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA011801AD6CPH.txt index 5f2c937c146..a055cab6371 100644 --- a/UFZ/MSBNK-UFZ-WANA011801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA011801AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dimethachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA011803B085PH.txt b/UFZ/MSBNK-UFZ-WANA011803B085PH.txt index 4a18d230a5c..0d2bf093e88 100644 --- a/UFZ/MSBNK-UFZ-WANA011803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA011803B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dimethachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA011805070APH.txt b/UFZ/MSBNK-UFZ-WANA011805070APH.txt index e689102c47c..ae224a3193a 100644 --- a/UFZ/MSBNK-UFZ-WANA011805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA011805070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dimethachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA011811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA011811C9CFPH.txt index 71d6250ce53..386bc87f773 100644 --- a/UFZ/MSBNK-UFZ-WANA011811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA011811C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dimethachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA011813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA011813D9F1PH.txt index 350aeb953aa..12af42364ea 100644 --- a/UFZ/MSBNK-UFZ-WANA011813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA011813D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dimethachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0118155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0118155BE0PH.txt index 559ba025530..f81dd24a627 100644 --- a/UFZ/MSBNK-UFZ-WANA0118155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0118155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dimethachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0118213166PH.txt b/UFZ/MSBNK-UFZ-WANA0118213166PH.txt index ca9f91a2d42..cdfe3587662 100644 --- a/UFZ/MSBNK-UFZ-WANA0118213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0118213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dimethachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0118237762PH.txt b/UFZ/MSBNK-UFZ-WANA0118237762PH.txt index 2e4ee9b1f9f..b1cfc5512d3 100644 --- a/UFZ/MSBNK-UFZ-WANA0118237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0118237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dimethachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA011825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA011825AF82PH.txt index c2ca79496ac..3900fe47aec 100644 --- a/UFZ/MSBNK-UFZ-WANA011825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA011825AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dimethachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA012601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA012601AD6CPH.txt index f041f821f89..38b594e3d2f 100644 --- a/UFZ/MSBNK-UFZ-WANA012601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA012601AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Nicosulfuron CH$NAME: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA012603B085PH.txt b/UFZ/MSBNK-UFZ-WANA012603B085PH.txt index 02a5953ebb8..5e66817e579 100644 --- a/UFZ/MSBNK-UFZ-WANA012603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA012603B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Nicosulfuron CH$NAME: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA012605070APH.txt b/UFZ/MSBNK-UFZ-WANA012605070APH.txt index 596c6935907..e7e00717dd3 100644 --- a/UFZ/MSBNK-UFZ-WANA012605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA012605070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Nicosulfuron CH$NAME: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0126213166PH.txt b/UFZ/MSBNK-UFZ-WANA0126213166PH.txt index ad188cbeb9d..68ae1a27415 100644 --- a/UFZ/MSBNK-UFZ-WANA0126213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0126213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Nicosulfuron CH$NAME: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0126237762PH.txt b/UFZ/MSBNK-UFZ-WANA0126237762PH.txt index e1521619ac6..a402da55df6 100644 --- a/UFZ/MSBNK-UFZ-WANA0126237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0126237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Nicosulfuron CH$NAME: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA012625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA012625AF82PH.txt index b104604691d..3ffa2f6bbf6 100644 --- a/UFZ/MSBNK-UFZ-WANA012625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA012625AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Nicosulfuron CH$NAME: 2-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-N,N-dimethylpyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA013801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA013801AD6CPH.txt index afa83608d35..772e62c810a 100644 --- a/UFZ/MSBNK-UFZ-WANA013801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA013801AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prosulfocarb CH$NAME: S-benzyl N,N-dipropylcarbamothioate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA013803B085PH.txt b/UFZ/MSBNK-UFZ-WANA013803B085PH.txt index 9ae6f05f970..f3a7e8b6764 100644 --- a/UFZ/MSBNK-UFZ-WANA013803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA013803B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prosulfocarb CH$NAME: S-benzyl N,N-dipropylcarbamothioate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA013805070APH.txt b/UFZ/MSBNK-UFZ-WANA013805070APH.txt index cc5b8999cf4..5f026e2753e 100644 --- a/UFZ/MSBNK-UFZ-WANA013805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA013805070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prosulfocarb CH$NAME: S-benzyl N,N-dipropylcarbamothioate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0138213166PH.txt b/UFZ/MSBNK-UFZ-WANA0138213166PH.txt index c68b8b546b9..627ad3da8c8 100644 --- a/UFZ/MSBNK-UFZ-WANA0138213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0138213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prosulfocarb CH$NAME: S-benzyl N,N-dipropylcarbamothioate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0138237762PH.txt b/UFZ/MSBNK-UFZ-WANA0138237762PH.txt index 3f8fa8172a4..c95becdb7a7 100644 --- a/UFZ/MSBNK-UFZ-WANA0138237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0138237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prosulfocarb CH$NAME: S-benzyl N,N-dipropylcarbamothioate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA013825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA013825AF82PH.txt index e83b24fcac7..7748f3d0edf 100644 --- a/UFZ/MSBNK-UFZ-WANA013825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA013825AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prosulfocarb CH$NAME: S-benzyl N,N-dipropylcarbamothioate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA014311C9CFPH.txt index b90210a838e..b3c037e20b7 100644 --- a/UFZ/MSBNK-UFZ-WANA014311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA014311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Kresoxim-methyl CH$NAME: (E)-Methyl 2-(methoxyimino)-2-(2-((o-tolyloxy)methyl)phenyl)acetate CH$NAME: methyl (2Z)-2-methoxyimino-2-[2-[(2-methylphenoxy)methyl]phenyl]acetate diff --git a/UFZ/MSBNK-UFZ-WANA014401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA014401AD6CPH.txt index 30b5bcd636c..d4bef170964 100644 --- a/UFZ/MSBNK-UFZ-WANA014401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA014401AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pethoxamid CH$NAME: 2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014403B085PH.txt b/UFZ/MSBNK-UFZ-WANA014403B085PH.txt index d3fd45dd7b2..aa3fdc2c215 100644 --- a/UFZ/MSBNK-UFZ-WANA014403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA014403B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pethoxamid CH$NAME: 2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014405070APH.txt b/UFZ/MSBNK-UFZ-WANA014405070APH.txt index e29b3ed3958..8167137aa64 100644 --- a/UFZ/MSBNK-UFZ-WANA014405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA014405070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pethoxamid CH$NAME: 2-chloro-N-(2-ethoxyethyl)-N-(2-methyl-1-phenylprop-1-enyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA014711C9CFPH.txt index fc533451579..48be1d1af24 100644 --- a/UFZ/MSBNK-UFZ-WANA014711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA014711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metamitron CH$NAME: 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA014713D9F1PH.txt index 9f07b38ff4c..69398c3a908 100644 --- a/UFZ/MSBNK-UFZ-WANA014713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA014713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metamitron CH$NAME: 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0147155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0147155BE0PH.txt index 1171a104034..582de12af78 100644 --- a/UFZ/MSBNK-UFZ-WANA0147155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0147155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metamitron CH$NAME: 4-amino-3-methyl-6-phenyl-1,2,4-triazin-5-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA014801AD6CPH.txt index c8e283f18a2..92ace5ec307 100644 --- a/UFZ/MSBNK-UFZ-WANA014801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA014801AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Chloridazon CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014803B085PH.txt b/UFZ/MSBNK-UFZ-WANA014803B085PH.txt index 55d30c0a6de..c733ed324c6 100644 --- a/UFZ/MSBNK-UFZ-WANA014803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA014803B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Chloridazon CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014805070APH.txt b/UFZ/MSBNK-UFZ-WANA014805070APH.txt index 13b9751f075..bc7a34236ee 100644 --- a/UFZ/MSBNK-UFZ-WANA014805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA014805070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Chloridazon CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA014811C9CFPH.txt index 636b2f582c1..b241ec7fa10 100644 --- a/UFZ/MSBNK-UFZ-WANA014811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA014811C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Chloridazon CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA014813D9F1PH.txt index 4bf8e7be537..ea8cbb7a8f2 100644 --- a/UFZ/MSBNK-UFZ-WANA014813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA014813D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Chloridazon CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0148155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0148155BE0PH.txt index b404761d61d..08d38f90c34 100644 --- a/UFZ/MSBNK-UFZ-WANA0148155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0148155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Chloridazon CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0148213166PH.txt b/UFZ/MSBNK-UFZ-WANA0148213166PH.txt index 8d36b628b62..d30f6109ced 100644 --- a/UFZ/MSBNK-UFZ-WANA0148213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0148213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Chloridazon CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0148237762PH.txt b/UFZ/MSBNK-UFZ-WANA0148237762PH.txt index 0fc391f78c1..f16187ea852 100644 --- a/UFZ/MSBNK-UFZ-WANA0148237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0148237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Chloridazon CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA014825AF82PH.txt index b496a677c40..afc2ea56f46 100644 --- a/UFZ/MSBNK-UFZ-WANA014825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA014825AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Chloridazon CH$NAME: 5-amino-4-chloro-2-phenylpyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA014901AD6CPH.txt index f3a6ec05ed5..b42d3e34ad6 100644 --- a/UFZ/MSBNK-UFZ-WANA014901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA014901AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Spiroxamine CH$NAME: N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014903B085PH.txt b/UFZ/MSBNK-UFZ-WANA014903B085PH.txt index 6ea42f34191..0982a627704 100644 --- a/UFZ/MSBNK-UFZ-WANA014903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA014903B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Spiroxamine CH$NAME: N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA014905070APH.txt b/UFZ/MSBNK-UFZ-WANA014905070APH.txt index 71373a178d0..184141edb1b 100644 --- a/UFZ/MSBNK-UFZ-WANA014905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA014905070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Spiroxamine CH$NAME: N-[(8-tert-butyl-1,4-dioxaspiro[4.5]decan-3-yl)methyl]-N-ethylpropan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA015301AD6CPH.txt index a59d2a9cf6b..515ed3d0f00 100644 --- a/UFZ/MSBNK-UFZ-WANA015301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA015301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pyrazophos CH$NAME: ethyl 2-diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015303B085PH.txt b/UFZ/MSBNK-UFZ-WANA015303B085PH.txt index 1bcf02c7129..827a222a335 100644 --- a/UFZ/MSBNK-UFZ-WANA015303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA015303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pyrazophos CH$NAME: ethyl 2-diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015305070APH.txt b/UFZ/MSBNK-UFZ-WANA015305070APH.txt index f0f2bbcc30a..fd668a42d56 100644 --- a/UFZ/MSBNK-UFZ-WANA015305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA015305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pyrazophos CH$NAME: ethyl 2-diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0153213166PH.txt b/UFZ/MSBNK-UFZ-WANA0153213166PH.txt index fb421dad4ca..f75e01b35db 100644 --- a/UFZ/MSBNK-UFZ-WANA0153213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0153213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pyrazophos CH$NAME: ethyl 2-diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0153237762PH.txt b/UFZ/MSBNK-UFZ-WANA0153237762PH.txt index 032bfb15050..57e9170ff2e 100644 --- a/UFZ/MSBNK-UFZ-WANA0153237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0153237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pyrazophos CH$NAME: ethyl 2-diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA015325AF82PH.txt index 7837365661b..67a944d322f 100644 --- a/UFZ/MSBNK-UFZ-WANA015325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA015325AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pyrazophos CH$NAME: ethyl 2-diethoxyphosphinothioyloxy-5-methylpyrazolo[1,5-a]pyrimidine-6-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0154213166PH.txt b/UFZ/MSBNK-UFZ-WANA0154213166PH.txt index 296563e2293..9ccf01abcad 100644 --- a/UFZ/MSBNK-UFZ-WANA0154213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0154213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Simetryn CH$NAME: 2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0154237762PH.txt b/UFZ/MSBNK-UFZ-WANA0154237762PH.txt index 299175d4683..da2eaf0096f 100644 --- a/UFZ/MSBNK-UFZ-WANA0154237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0154237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Simetryn CH$NAME: 2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA015425AF82PH.txt index d170e5289e2..b16f34370bd 100644 --- a/UFZ/MSBNK-UFZ-WANA015425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA015425AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Simetryn CH$NAME: 2-N,4-N-diethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0155213166PH.txt b/UFZ/MSBNK-UFZ-WANA0155213166PH.txt index 3a319cd38bd..8b8238650de 100644 --- a/UFZ/MSBNK-UFZ-WANA0155213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0155213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Azoxystrobin CH$NAME: methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxy-prop-2-enoate CH$NAME: methyl 2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate diff --git a/UFZ/MSBNK-UFZ-WANA0155237762PH.txt b/UFZ/MSBNK-UFZ-WANA0155237762PH.txt index 7fed1ed86fa..1bba42cb211 100644 --- a/UFZ/MSBNK-UFZ-WANA0155237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0155237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Azoxystrobin CH$NAME: methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxy-prop-2-enoate CH$NAME: methyl 2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate diff --git a/UFZ/MSBNK-UFZ-WANA015525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA015525AF82PH.txt index 47cbc5920bf..40e0a974952 100644 --- a/UFZ/MSBNK-UFZ-WANA015525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA015525AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Azoxystrobin CH$NAME: methyl (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxy-prop-2-enoate CH$NAME: methyl 2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoate diff --git a/UFZ/MSBNK-UFZ-WANA015601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA015601AD6CPH.txt index 6cc1d31679e..3971aeabcdb 100644 --- a/UFZ/MSBNK-UFZ-WANA015601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA015601AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenpropimorph CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015603B085PH.txt b/UFZ/MSBNK-UFZ-WANA015603B085PH.txt index acb1d3f3abf..55c3136ec48 100644 --- a/UFZ/MSBNK-UFZ-WANA015603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA015603B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenpropimorph CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015605070APH.txt b/UFZ/MSBNK-UFZ-WANA015605070APH.txt index b805481b9be..d3460df36f1 100644 --- a/UFZ/MSBNK-UFZ-WANA015605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA015605070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenpropimorph CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA015611C9CFPH.txt index 4a5ab9dff9c..f3db14ed135 100644 --- a/UFZ/MSBNK-UFZ-WANA015611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA015611C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenpropimorph CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA015613D9F1PH.txt index 254eef9bbe1..8f019f49cc0 100644 --- a/UFZ/MSBNK-UFZ-WANA015613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA015613D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenpropimorph CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0156155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0156155BE0PH.txt index 9a59a7eec1b..6303755dba5 100644 --- a/UFZ/MSBNK-UFZ-WANA0156155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0156155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenpropimorph CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0156213166PH.txt b/UFZ/MSBNK-UFZ-WANA0156213166PH.txt index 95aabf3f96f..6fc3de8ccc5 100644 --- a/UFZ/MSBNK-UFZ-WANA0156213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0156213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenpropimorph CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0156237762PH.txt b/UFZ/MSBNK-UFZ-WANA0156237762PH.txt index 06ddd89ac4e..47defd02b91 100644 --- a/UFZ/MSBNK-UFZ-WANA0156237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0156237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenpropimorph CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA015625AF82PH.txt index 911d3dac083..7d9cba0a2c2 100644 --- a/UFZ/MSBNK-UFZ-WANA015625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA015625AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenpropimorph CH$NAME: (2S,6R)-4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA015701AD6CPH.txt index 54d10440bd7..08fa6a02141 100644 --- a/UFZ/MSBNK-UFZ-WANA015701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA015701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Epoxiconazole CH$NAME: 1-{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole CH$NAME: 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole diff --git a/UFZ/MSBNK-UFZ-WANA015703B085PH.txt b/UFZ/MSBNK-UFZ-WANA015703B085PH.txt index 3f802da10df..0a0f7dd4980 100644 --- a/UFZ/MSBNK-UFZ-WANA015703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA015703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Epoxiconazole CH$NAME: 1-{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole CH$NAME: 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole diff --git a/UFZ/MSBNK-UFZ-WANA015705070APH.txt b/UFZ/MSBNK-UFZ-WANA015705070APH.txt index 57f5ac1b02b..a804da75531 100644 --- a/UFZ/MSBNK-UFZ-WANA015705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA015705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Epoxiconazole CH$NAME: 1-{[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl}-1H-1,2,4-triazole CH$NAME: 1-[[3-(2-chlorophenyl)-2-(4-fluorophenyl)oxiran-2-yl]methyl]-1,2,4-triazole diff --git a/UFZ/MSBNK-UFZ-WANA015901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA015901AD6CPH.txt index 17aa43771a4..3183af5adba 100644 --- a/UFZ/MSBNK-UFZ-WANA015901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA015901AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bendiocarb CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015903B085PH.txt b/UFZ/MSBNK-UFZ-WANA015903B085PH.txt index 4ecdc714400..8951190018c 100644 --- a/UFZ/MSBNK-UFZ-WANA015903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA015903B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bendiocarb CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015905070APH.txt b/UFZ/MSBNK-UFZ-WANA015905070APH.txt index 58cdf861ed5..bc1297f82c3 100644 --- a/UFZ/MSBNK-UFZ-WANA015905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA015905070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bendiocarb CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA015911C9CFPH.txt index ac5a9068503..3846b36bd93 100644 --- a/UFZ/MSBNK-UFZ-WANA015911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA015911C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bendiocarb CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA015913D9F1PH.txt index b18bc3dd4d1..83c6d2cf096 100644 --- a/UFZ/MSBNK-UFZ-WANA015913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA015913D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bendiocarb CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0159155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0159155BE0PH.txt index 018381c1461..740822ba97b 100644 --- a/UFZ/MSBNK-UFZ-WANA0159155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0159155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bendiocarb CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0159213166PH.txt b/UFZ/MSBNK-UFZ-WANA0159213166PH.txt index 440516f0f5c..62d61f9b1ba 100644 --- a/UFZ/MSBNK-UFZ-WANA0159213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0159213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bendiocarb CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0159237762PH.txt b/UFZ/MSBNK-UFZ-WANA0159237762PH.txt index 2b77a2019e5..ebc35ce25c2 100644 --- a/UFZ/MSBNK-UFZ-WANA0159237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0159237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bendiocarb CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA015925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA015925AF82PH.txt index 1b3a19f0016..8bf6cb06ed0 100644 --- a/UFZ/MSBNK-UFZ-WANA015925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA015925AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bendiocarb CH$NAME: (2,2-dimethyl-1,3-benzodioxol-4-yl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA016001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA016001AD6CPH.txt index cc8d4db3468..1c1d4b14c59 100644 --- a/UFZ/MSBNK-UFZ-WANA016001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA016001AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Butylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H15NO2S diff --git a/UFZ/MSBNK-UFZ-WANA016003B085PH.txt b/UFZ/MSBNK-UFZ-WANA016003B085PH.txt index 8703b296d07..dff118bb848 100644 --- a/UFZ/MSBNK-UFZ-WANA016003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA016003B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Butylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H15NO2S diff --git a/UFZ/MSBNK-UFZ-WANA016005070APH.txt b/UFZ/MSBNK-UFZ-WANA016005070APH.txt index 43427a4257c..671303c425e 100644 --- a/UFZ/MSBNK-UFZ-WANA016005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA016005070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Butylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H15NO2S diff --git a/UFZ/MSBNK-UFZ-WANA016201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA016201AD6CPH.txt index e47adc190f3..689d06e4c96 100644 --- a/UFZ/MSBNK-UFZ-WANA016201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA016201AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diazepam CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA016203B085PH.txt b/UFZ/MSBNK-UFZ-WANA016203B085PH.txt index 49757359461..4fb58c10a44 100644 --- a/UFZ/MSBNK-UFZ-WANA016203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA016203B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diazepam CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA016205070APH.txt b/UFZ/MSBNK-UFZ-WANA016205070APH.txt index 669880aab41..2e80b35b0e5 100644 --- a/UFZ/MSBNK-UFZ-WANA016205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA016205070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diazepam CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA016211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA016211C9CFPH.txt index fd0ebf4e671..43e79b981ee 100644 --- a/UFZ/MSBNK-UFZ-WANA016211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA016211C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diazepam CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA016213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA016213D9F1PH.txt index 71187ebb4db..c9d9166d632 100644 --- a/UFZ/MSBNK-UFZ-WANA016213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA016213D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diazepam CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0162155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0162155BE0PH.txt index cdc141e1512..105e0db5650 100644 --- a/UFZ/MSBNK-UFZ-WANA0162155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0162155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diazepam CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0162213166PH.txt b/UFZ/MSBNK-UFZ-WANA0162213166PH.txt index 649859ca59f..91b984626ec 100644 --- a/UFZ/MSBNK-UFZ-WANA0162213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0162213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diazepam CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0162237762PH.txt b/UFZ/MSBNK-UFZ-WANA0162237762PH.txt index 2434ec45c5a..2209da34752 100644 --- a/UFZ/MSBNK-UFZ-WANA0162237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0162237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diazepam CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA016225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA016225AF82PH.txt index 1cb6083e2de..9a74747e3b4 100644 --- a/UFZ/MSBNK-UFZ-WANA016225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA016225AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diazepam CH$NAME: 7-chloro-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA016711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA016711C9CFPH.txt index a9b8717b437..1a5e78c4c0e 100644 --- a/UFZ/MSBNK-UFZ-WANA016711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA016711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tris(2-chloroethyl)phosphate CH$NAME: tris(2-chloroethyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA016713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA016713D9F1PH.txt index e499763d9ef..cf27b7440e2 100644 --- a/UFZ/MSBNK-UFZ-WANA016713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA016713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tris(2-chloroethyl)phosphate CH$NAME: tris(2-chloroethyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0167155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0167155BE0PH.txt index 8078b332852..d13745995cf 100644 --- a/UFZ/MSBNK-UFZ-WANA0167155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0167155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tris(2-chloroethyl)phosphate CH$NAME: tris(2-chloroethyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017103B085PH.txt b/UFZ/MSBNK-UFZ-WANA017103B085PH.txt index d032eb523bd..b43ea51153c 100644 --- a/UFZ/MSBNK-UFZ-WANA017103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA017103B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clarithromycin CH$NAME: 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017105070APH.txt b/UFZ/MSBNK-UFZ-WANA017105070APH.txt index cbec84755e8..f7f4ab2028c 100644 --- a/UFZ/MSBNK-UFZ-WANA017105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA017105070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clarithromycin CH$NAME: 6-[4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-ethyl-12,13-dihydroxy-4-(5-hydroxy-4-methoxy-4,6-dimethyloxan-2-yl)oxy-7-methoxy-3,5,7,9,11,13-hexamethyl-oxacyclotetradecane-2,10-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA017301AD6CPH.txt index 67fe0e48771..ff4712b2cdb 100644 --- a/UFZ/MSBNK-UFZ-WANA017301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA017301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desethylatrazine CH$NAME: Deethylatrazine CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA017303B085PH.txt b/UFZ/MSBNK-UFZ-WANA017303B085PH.txt index cd988732640..700101ae79c 100644 --- a/UFZ/MSBNK-UFZ-WANA017303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA017303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desethylatrazine CH$NAME: Deethylatrazine CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA017305070APH.txt b/UFZ/MSBNK-UFZ-WANA017305070APH.txt index e633c1d6bfc..94b3ed19d1c 100644 --- a/UFZ/MSBNK-UFZ-WANA017305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA017305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desethylatrazine CH$NAME: Deethylatrazine CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA017311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA017311C9CFPH.txt index f5efffa612a..770cab52ca9 100644 --- a/UFZ/MSBNK-UFZ-WANA017311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA017311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desethylatrazine CH$NAME: Deethylatrazine CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA017313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA017313D9F1PH.txt index 0eda6c9a191..792b026c320 100644 --- a/UFZ/MSBNK-UFZ-WANA017313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA017313D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desethylatrazine CH$NAME: Deethylatrazine CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA0173155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0173155BE0PH.txt index 080b236a098..951803165ec 100644 --- a/UFZ/MSBNK-UFZ-WANA0173155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0173155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desethylatrazine CH$NAME: Deethylatrazine CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA0173213166PH.txt b/UFZ/MSBNK-UFZ-WANA0173213166PH.txt index 095affa400e..2d97bf0254c 100644 --- a/UFZ/MSBNK-UFZ-WANA0173213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0173213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desethylatrazine CH$NAME: Deethylatrazine CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA0173237762PH.txt b/UFZ/MSBNK-UFZ-WANA0173237762PH.txt index 5f56ae740ef..05bf617a4e1 100644 --- a/UFZ/MSBNK-UFZ-WANA0173237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0173237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desethylatrazine CH$NAME: Deethylatrazine CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA017325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA017325AF82PH.txt index 8a57c684ada..2924e82bb3e 100644 --- a/UFZ/MSBNK-UFZ-WANA017325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA017325AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desethylatrazine CH$NAME: Deethylatrazine CH$NAME: 6-chloro-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA017401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA017401AD6CPH.txt index 36b19376dc9..d83298d949b 100644 --- a/UFZ/MSBNK-UFZ-WANA017401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA017401AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ketoprofen CH$NAME: 2-(3-benzoylphenyl)propanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017403B085PH.txt b/UFZ/MSBNK-UFZ-WANA017403B085PH.txt index d53b95ba286..e7b5447da09 100644 --- a/UFZ/MSBNK-UFZ-WANA017403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA017403B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ketoprofen CH$NAME: 2-(3-benzoylphenyl)propanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017405070APH.txt b/UFZ/MSBNK-UFZ-WANA017405070APH.txt index 8f0ea546a72..f3959e57908 100644 --- a/UFZ/MSBNK-UFZ-WANA017405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA017405070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ketoprofen CH$NAME: 2-(3-benzoylphenyl)propanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA017411C9CFPH.txt index 150bcc31a76..e3f6f7b9005 100644 --- a/UFZ/MSBNK-UFZ-WANA017411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA017411C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ketoprofen CH$NAME: 2-(3-benzoylphenyl)propanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA017413D9F1PH.txt index 4892122b737..317071ee4c8 100644 --- a/UFZ/MSBNK-UFZ-WANA017413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA017413D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ketoprofen CH$NAME: 2-(3-benzoylphenyl)propanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0174155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0174155BE0PH.txt index 39f7279a201..38a5c9915e1 100644 --- a/UFZ/MSBNK-UFZ-WANA0174155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0174155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ketoprofen CH$NAME: 2-(3-benzoylphenyl)propanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0176213166PH.txt b/UFZ/MSBNK-UFZ-WANA0176213166PH.txt index fd568288d67..8d3153e7d72 100644 --- a/UFZ/MSBNK-UFZ-WANA0176213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0176213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Sulfamethoxazole CH$NAME: 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0176237762PH.txt b/UFZ/MSBNK-UFZ-WANA0176237762PH.txt index ee22f3aa20c..ceaa256cbea 100644 --- a/UFZ/MSBNK-UFZ-WANA0176237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0176237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Sulfamethoxazole CH$NAME: 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA017625AF82PH.txt index cb086143c67..45ce5795619 100644 --- a/UFZ/MSBNK-UFZ-WANA017625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA017625AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Sulfamethoxazole CH$NAME: 4-amino-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA017801AD6CPH.txt index ff7899e8283..31c585f0588 100644 --- a/UFZ/MSBNK-UFZ-WANA017801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA017801AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Sulfapyridine CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017803B085PH.txt b/UFZ/MSBNK-UFZ-WANA017803B085PH.txt index ade2e5344dc..c4cb9d66b16 100644 --- a/UFZ/MSBNK-UFZ-WANA017803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA017803B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Sulfapyridine CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017805070APH.txt b/UFZ/MSBNK-UFZ-WANA017805070APH.txt index 443474dfc42..b09a9266990 100644 --- a/UFZ/MSBNK-UFZ-WANA017805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA017805070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Sulfapyridine CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA017811C9CFPH.txt index ec23577ef05..353576fccbf 100644 --- a/UFZ/MSBNK-UFZ-WANA017811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA017811C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Sulfapyridine CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA017813D9F1PH.txt index d45dc6446cf..6254be0b775 100644 --- a/UFZ/MSBNK-UFZ-WANA017813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA017813D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Sulfapyridine CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0178155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0178155BE0PH.txt index 9c246a0ddc3..b02f9428fb4 100644 --- a/UFZ/MSBNK-UFZ-WANA0178155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0178155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Sulfapyridine CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0178213166PH.txt b/UFZ/MSBNK-UFZ-WANA0178213166PH.txt index b75c9966958..2f6f399e36f 100644 --- a/UFZ/MSBNK-UFZ-WANA0178213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0178213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Sulfapyridine CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0178237762PH.txt b/UFZ/MSBNK-UFZ-WANA0178237762PH.txt index 7c1918ea23c..7ef7de7034b 100644 --- a/UFZ/MSBNK-UFZ-WANA0178237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0178237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Sulfapyridine CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA017825AF82PH.txt index 69c9b34af2f..4a3d1e24461 100644 --- a/UFZ/MSBNK-UFZ-WANA017825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA017825AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Sulfapyridine CH$NAME: 4-amino-N-pyridin-2-ylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA017901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA017901AD6CPH.txt index a5100e60e56..3e59b9db17d 100644 --- a/UFZ/MSBNK-UFZ-WANA017901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA017901AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desethylterbutylazine CH$NAME: Desethylterbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA017903B085PH.txt b/UFZ/MSBNK-UFZ-WANA017903B085PH.txt index 9c6c02882bb..6beae515746 100644 --- a/UFZ/MSBNK-UFZ-WANA017903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA017903B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desethylterbutylazine CH$NAME: Desethylterbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA017905070APH.txt b/UFZ/MSBNK-UFZ-WANA017905070APH.txt index 8e511bd36bf..f6f737b9bea 100644 --- a/UFZ/MSBNK-UFZ-WANA017905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA017905070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desethylterbutylazine CH$NAME: Desethylterbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA017911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA017911C9CFPH.txt index c707018e82f..7f7d113c8ca 100644 --- a/UFZ/MSBNK-UFZ-WANA017911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA017911C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desethylterbutylazine CH$NAME: Desethylterbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA017913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA017913D9F1PH.txt index 9a2c959f809..f66c835996c 100644 --- a/UFZ/MSBNK-UFZ-WANA017913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA017913D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desethylterbutylazine CH$NAME: Desethylterbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA0179155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0179155BE0PH.txt index 041ea4dd899..b72c11638f2 100644 --- a/UFZ/MSBNK-UFZ-WANA0179155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0179155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desethylterbutylazine CH$NAME: Desethylterbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA0179213166PH.txt b/UFZ/MSBNK-UFZ-WANA0179213166PH.txt index 5bdaf137c2b..5d1c4177139 100644 --- a/UFZ/MSBNK-UFZ-WANA0179213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0179213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desethylterbutylazine CH$NAME: Desethylterbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA0179237762PH.txt b/UFZ/MSBNK-UFZ-WANA0179237762PH.txt index f369f3ef4a9..8e8f3a4d4f1 100644 --- a/UFZ/MSBNK-UFZ-WANA0179237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0179237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desethylterbutylazine CH$NAME: Desethylterbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA017925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA017925AF82PH.txt index 838fe6a1973..634e4a51172 100644 --- a/UFZ/MSBNK-UFZ-WANA017925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA017925AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desethylterbutylazine CH$NAME: Desethylterbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA018001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA018001AD6CPH.txt index c748dba5ace..e2ce29924fd 100644 --- a/UFZ/MSBNK-UFZ-WANA018001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA018001AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ethion CH$NAME: diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA018003B085PH.txt b/UFZ/MSBNK-UFZ-WANA018003B085PH.txt index 4b498b88d53..b833e6d8d28 100644 --- a/UFZ/MSBNK-UFZ-WANA018003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA018003B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ethion CH$NAME: diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA018005070APH.txt b/UFZ/MSBNK-UFZ-WANA018005070APH.txt index 10d1e1b5837..3ac9bfac649 100644 --- a/UFZ/MSBNK-UFZ-WANA018005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA018005070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ethion CH$NAME: diethoxyphosphinothioylsulfanylmethylsulfanyl-diethoxy-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0182213166PH.txt b/UFZ/MSBNK-UFZ-WANA0182213166PH.txt index 2647e0eec27..e268bf5f90b 100644 --- a/UFZ/MSBNK-UFZ-WANA0182213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0182213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ethyl azinphos CH$NAME: Azinphos-ethyl CH$NAME: 3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA0182237762PH.txt b/UFZ/MSBNK-UFZ-WANA0182237762PH.txt index d410ef9f556..c41377d0d0f 100644 --- a/UFZ/MSBNK-UFZ-WANA0182237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0182237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ethyl azinphos CH$NAME: Azinphos-ethyl CH$NAME: 3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA018225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA018225AF82PH.txt index de5c9f90b6b..2d2f4c53b12 100644 --- a/UFZ/MSBNK-UFZ-WANA018225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA018225AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ethyl azinphos CH$NAME: Azinphos-ethyl CH$NAME: 3-(diethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA018401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA018401AD6CPH.txt index eea1b2c8a12..f459f54b737 100644 --- a/UFZ/MSBNK-UFZ-WANA018401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA018401AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desisopropylatrazine CH$NAME: Deisopropylatrazine CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA018403B085PH.txt b/UFZ/MSBNK-UFZ-WANA018403B085PH.txt index d3c355338b9..bdca8098789 100644 --- a/UFZ/MSBNK-UFZ-WANA018403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA018403B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desisopropylatrazine CH$NAME: Deisopropylatrazine CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA018405070APH.txt b/UFZ/MSBNK-UFZ-WANA018405070APH.txt index 655dcd53482..0e289ba6128 100644 --- a/UFZ/MSBNK-UFZ-WANA018405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA018405070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desisopropylatrazine CH$NAME: Deisopropylatrazine CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA018411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA018411C9CFPH.txt index 1a8ab672b24..09c2393a333 100644 --- a/UFZ/MSBNK-UFZ-WANA018411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA018411C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desisopropylatrazine CH$NAME: Deisopropylatrazine CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA018413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA018413D9F1PH.txt index 094d905dd93..fce71c555ee 100644 --- a/UFZ/MSBNK-UFZ-WANA018413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA018413D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desisopropylatrazine CH$NAME: Deisopropylatrazine CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA0184155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0184155BE0PH.txt index e8e4dce25e5..4b98285fdc8 100644 --- a/UFZ/MSBNK-UFZ-WANA0184155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0184155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desisopropylatrazine CH$NAME: Deisopropylatrazine CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA0184213166PH.txt b/UFZ/MSBNK-UFZ-WANA0184213166PH.txt index c75a776e89e..af7a26d4b0e 100644 --- a/UFZ/MSBNK-UFZ-WANA0184213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0184213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desisopropylatrazine CH$NAME: Deisopropylatrazine CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA0184237762PH.txt b/UFZ/MSBNK-UFZ-WANA0184237762PH.txt index 4a0aff6f207..c6041c2f528 100644 --- a/UFZ/MSBNK-UFZ-WANA0184237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0184237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desisopropylatrazine CH$NAME: Deisopropylatrazine CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA018425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA018425AF82PH.txt index 1aaaf66b5b1..52dca1709ea 100644 --- a/UFZ/MSBNK-UFZ-WANA018425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA018425AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desisopropylatrazine CH$NAME: Deisopropylatrazine CH$NAME: 6-chloro-2-N-ethyl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA019101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA019101AD6CPH.txt index 9a605dda4a5..9759598834d 100644 --- a/UFZ/MSBNK-UFZ-WANA019101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA019101AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Celestolide CH$NAME: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA019103B085PH.txt b/UFZ/MSBNK-UFZ-WANA019103B085PH.txt index b92c73620ca..aac9155f22c 100644 --- a/UFZ/MSBNK-UFZ-WANA019103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA019103B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Celestolide CH$NAME: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA019105070APH.txt b/UFZ/MSBNK-UFZ-WANA019105070APH.txt index 4d0596fa6e7..9311794cec4 100644 --- a/UFZ/MSBNK-UFZ-WANA019105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA019105070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Celestolide CH$NAME: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0191213166PH.txt b/UFZ/MSBNK-UFZ-WANA0191213166PH.txt index d678e39ef91..be493f3b47f 100644 --- a/UFZ/MSBNK-UFZ-WANA0191213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0191213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Celestolide CH$NAME: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0191237762PH.txt b/UFZ/MSBNK-UFZ-WANA0191237762PH.txt index 76615fe4189..1c95c8dac23 100644 --- a/UFZ/MSBNK-UFZ-WANA0191237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0191237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Celestolide CH$NAME: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA019125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA019125AF82PH.txt index 32a43ecdf33..cb781801599 100644 --- a/UFZ/MSBNK-UFZ-WANA019125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA019125AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Celestolide CH$NAME: 1-(6-tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA019201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA019201AD6CPH.txt index d63efae0543..36285280485 100644 --- a/UFZ/MSBNK-UFZ-WANA019201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA019201AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tonalide CH$NAME: Tonalid CH$NAME: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA019203B085PH.txt b/UFZ/MSBNK-UFZ-WANA019203B085PH.txt index cfa30dd7a8a..7800a6fc105 100644 --- a/UFZ/MSBNK-UFZ-WANA019203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA019203B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tonalide CH$NAME: Tonalid CH$NAME: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA019205070APH.txt b/UFZ/MSBNK-UFZ-WANA019205070APH.txt index ed16c3a69ef..334ade59efc 100644 --- a/UFZ/MSBNK-UFZ-WANA019205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA019205070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tonalide CH$NAME: Tonalid CH$NAME: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA0192213166PH.txt b/UFZ/MSBNK-UFZ-WANA0192213166PH.txt index d61842f9b2d..575f37a9cfa 100644 --- a/UFZ/MSBNK-UFZ-WANA0192213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0192213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tonalide CH$NAME: Tonalid CH$NAME: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA0192237762PH.txt b/UFZ/MSBNK-UFZ-WANA0192237762PH.txt index d529c2b5a88..bc34a9511d6 100644 --- a/UFZ/MSBNK-UFZ-WANA0192237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0192237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tonalide CH$NAME: Tonalid CH$NAME: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA019225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA019225AF82PH.txt index f7a9661960c..ac87a07a860 100644 --- a/UFZ/MSBNK-UFZ-WANA019225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA019225AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tonalide CH$NAME: Tonalid CH$NAME: 1-(3,5,5,6,8,8-hexamethyl-6,7-dihydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA019311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA019311C9CFPH.txt index 13298aa3843..dacbd195b05 100644 --- a/UFZ/MSBNK-UFZ-WANA019311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA019311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cashmeran CH$NAME: 1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA019313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA019313D9F1PH.txt index 49c065cd7b6..63c4e1d3506 100644 --- a/UFZ/MSBNK-UFZ-WANA019313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA019313D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cashmeran CH$NAME: 1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0193155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0193155BE0PH.txt index 8a9cdc70c5b..c37e046f861 100644 --- a/UFZ/MSBNK-UFZ-WANA0193155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0193155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cashmeran CH$NAME: 1,1,2,3,3-pentamethyl-2,5,6,7-tetrahydroinden-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA019401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA019401AD6CPH.txt index 4af1df50758..c18680a3731 100644 --- a/UFZ/MSBNK-UFZ-WANA019401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA019401AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Octyl-methoxycinnamate CH$NAME: Octinoxate CH$NAME: 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate diff --git a/UFZ/MSBNK-UFZ-WANA019403B085PH.txt b/UFZ/MSBNK-UFZ-WANA019403B085PH.txt index 084bd8108a6..9b5efaad370 100644 --- a/UFZ/MSBNK-UFZ-WANA019403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA019403B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Octyl-methoxycinnamate CH$NAME: Octinoxate CH$NAME: 2-ethylhexyl (E)-3-(4-methoxyphenyl)prop-2-enoate diff --git a/UFZ/MSBNK-UFZ-WANA019501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA019501AD6CPH.txt index 829d8d493b4..1e90614949c 100644 --- a/UFZ/MSBNK-UFZ-WANA019501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA019501AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-(2-(Chlorophenyl)amino)benzaldehyde CH$NAME: 2-((2-Chlorophenyl)amino)benzaldehyde CH$NAME: 2-(2-chloroanilino)benzaldehyde diff --git a/UFZ/MSBNK-UFZ-WANA019503B085PH.txt b/UFZ/MSBNK-UFZ-WANA019503B085PH.txt index a8e3bfd0765..a667dae6c22 100644 --- a/UFZ/MSBNK-UFZ-WANA019503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA019503B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-(2-(Chlorophenyl)amino)benzaldehyde CH$NAME: 2-((2-Chlorophenyl)amino)benzaldehyde CH$NAME: 2-(2-chloroanilino)benzaldehyde diff --git a/UFZ/MSBNK-UFZ-WANA019505070APH.txt b/UFZ/MSBNK-UFZ-WANA019505070APH.txt index 9313941bfdd..29c12b84f46 100644 --- a/UFZ/MSBNK-UFZ-WANA019505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA019505070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-(2-(Chlorophenyl)amino)benzaldehyde CH$NAME: 2-((2-Chlorophenyl)amino)benzaldehyde CH$NAME: 2-(2-chloroanilino)benzaldehyde diff --git a/UFZ/MSBNK-UFZ-WANA019511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA019511C9CFPH.txt index 63526a3c180..9bffa0a999e 100644 --- a/UFZ/MSBNK-UFZ-WANA019511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA019511C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-(2-(Chlorophenyl)amino)benzaldehyde CH$NAME: 2-((2-Chlorophenyl)amino)benzaldehyde CH$NAME: 2-(2-chloroanilino)benzaldehyde diff --git a/UFZ/MSBNK-UFZ-WANA019513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA019513D9F1PH.txt index 949647c2efb..0c0cd947784 100644 --- a/UFZ/MSBNK-UFZ-WANA019513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA019513D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-(2-(Chlorophenyl)amino)benzaldehyde CH$NAME: 2-((2-Chlorophenyl)amino)benzaldehyde CH$NAME: 2-(2-chloroanilino)benzaldehyde diff --git a/UFZ/MSBNK-UFZ-WANA0195155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0195155BE0PH.txt index 049cb1e516f..ad15d617614 100644 --- a/UFZ/MSBNK-UFZ-WANA0195155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0195155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-(2-(Chlorophenyl)amino)benzaldehyde CH$NAME: 2-((2-Chlorophenyl)amino)benzaldehyde CH$NAME: 2-(2-chloroanilino)benzaldehyde diff --git a/UFZ/MSBNK-UFZ-WANA019601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA019601AD6CPH.txt index 00953f918cc..1565b2907a0 100644 --- a/UFZ/MSBNK-UFZ-WANA019601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA019601AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Carbendazim CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA019603B085PH.txt b/UFZ/MSBNK-UFZ-WANA019603B085PH.txt index 6fd6ebac9d4..225b25aa5a7 100644 --- a/UFZ/MSBNK-UFZ-WANA019603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA019603B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Carbendazim CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA019605070APH.txt b/UFZ/MSBNK-UFZ-WANA019605070APH.txt index 956ed9f8f05..cac20043744 100644 --- a/UFZ/MSBNK-UFZ-WANA019605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA019605070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Carbendazim CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA019611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA019611C9CFPH.txt index a64ed0613dc..99198ec4d3e 100644 --- a/UFZ/MSBNK-UFZ-WANA019611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA019611C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Carbendazim CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA019613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA019613D9F1PH.txt index 490e86a3cf9..5261a5d3fc2 100644 --- a/UFZ/MSBNK-UFZ-WANA019613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA019613D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Carbendazim CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0196155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0196155BE0PH.txt index 5c5edba5dc1..ccbb47b38ec 100644 --- a/UFZ/MSBNK-UFZ-WANA0196155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0196155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Carbendazim CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0196213166PH.txt b/UFZ/MSBNK-UFZ-WANA0196213166PH.txt index 25f204d39d0..b88bdf8fb79 100644 --- a/UFZ/MSBNK-UFZ-WANA0196213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0196213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Carbendazim CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0196237762PH.txt b/UFZ/MSBNK-UFZ-WANA0196237762PH.txt index 2e6c258aa54..4241be3f8a7 100644 --- a/UFZ/MSBNK-UFZ-WANA0196237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0196237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Carbendazim CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA019625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA019625AF82PH.txt index 57751fc1b81..319772dcb72 100644 --- a/UFZ/MSBNK-UFZ-WANA019625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA019625AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Carbendazim CH$NAME: methyl N-(1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0200213166PH.txt b/UFZ/MSBNK-UFZ-WANA0200213166PH.txt index a5ee5aaa29f..ace3849f1da 100644 --- a/UFZ/MSBNK-UFZ-WANA0200213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0200213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 1,2-Benzisothiazolinone CH$NAME: 1,2-Benzisothiazol-3(2H)-one CH$NAME: 1,2-benzothiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA0200237762PH.txt b/UFZ/MSBNK-UFZ-WANA0200237762PH.txt index ae47c010827..3f3a37c9b05 100644 --- a/UFZ/MSBNK-UFZ-WANA0200237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0200237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 1,2-Benzisothiazolinone CH$NAME: 1,2-Benzisothiazol-3(2H)-one CH$NAME: 1,2-benzothiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA020025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA020025AF82PH.txt index 9ca289d4e57..c94e9c1d989 100644 --- a/UFZ/MSBNK-UFZ-WANA020025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA020025AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 1,2-Benzisothiazolinone CH$NAME: 1,2-Benzisothiazol-3(2H)-one CH$NAME: 1,2-benzothiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA0201213166PH.txt b/UFZ/MSBNK-UFZ-WANA0201213166PH.txt index a2a367f252d..47cb4d4e833 100644 --- a/UFZ/MSBNK-UFZ-WANA0201213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0201213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Linuron CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0201237762PH.txt b/UFZ/MSBNK-UFZ-WANA0201237762PH.txt index 4f0ffaab595..95c108cb8ac 100644 --- a/UFZ/MSBNK-UFZ-WANA0201237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0201237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Linuron CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA020125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA020125AF82PH.txt index 66a64997981..107178a4b38 100644 --- a/UFZ/MSBNK-UFZ-WANA020125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA020125AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Linuron CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA020211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA020211C9CFPH.txt index 4a2110400fd..14068d91049 100644 --- a/UFZ/MSBNK-UFZ-WANA020211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA020211C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Terbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA020213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA020213D9F1PH.txt index a4843383fa3..e4a413221bb 100644 --- a/UFZ/MSBNK-UFZ-WANA020213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA020213D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Terbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0202155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0202155BE0PH.txt index a538d5acfc0..d0d49ea1720 100644 --- a/UFZ/MSBNK-UFZ-WANA0202155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0202155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Terbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0202213166PH.txt b/UFZ/MSBNK-UFZ-WANA0202213166PH.txt index 586cde0a144..345d908ad7c 100644 --- a/UFZ/MSBNK-UFZ-WANA0202213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0202213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Terbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0202237762PH.txt b/UFZ/MSBNK-UFZ-WANA0202237762PH.txt index ba0822fe62a..ccdce992877 100644 --- a/UFZ/MSBNK-UFZ-WANA0202237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0202237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Terbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA020225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA020225AF82PH.txt index e7ddb2352e8..6c93952c960 100644 --- a/UFZ/MSBNK-UFZ-WANA020225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA020225AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Terbuthylazine CH$NAME: 2-N-tert-butyl-6-chloro-4-N-ethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA020301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA020301AD6CPH.txt index d629e957170..5a6a99d4d24 100644 --- a/UFZ/MSBNK-UFZ-WANA020301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA020301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Terbutryn CH$NAME: 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA020303B085PH.txt b/UFZ/MSBNK-UFZ-WANA020303B085PH.txt index bf6eca2ef95..d8b4dc1157a 100644 --- a/UFZ/MSBNK-UFZ-WANA020303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA020303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Terbutryn CH$NAME: 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA020305070APH.txt b/UFZ/MSBNK-UFZ-WANA020305070APH.txt index d2593f0658c..2af7aea4bab 100644 --- a/UFZ/MSBNK-UFZ-WANA020305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA020305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Terbutryn CH$NAME: 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA020311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA020311C9CFPH.txt index 29d9c7250be..af425283b80 100644 --- a/UFZ/MSBNK-UFZ-WANA020311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA020311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Terbutryn CH$NAME: 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA020313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA020313D9F1PH.txt index 53dd5ffe7c6..338bcff73ff 100644 --- a/UFZ/MSBNK-UFZ-WANA020313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA020313D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Terbutryn CH$NAME: 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0203155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0203155BE0PH.txt index a27a9c2b981..813cd91f325 100644 --- a/UFZ/MSBNK-UFZ-WANA0203155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0203155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Terbutryn CH$NAME: 2-N-tert-butyl-4-N-ethyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA020411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA020411C9CFPH.txt index 64dc623474a..b74220f04d2 100644 --- a/UFZ/MSBNK-UFZ-WANA020411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA020411C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Carbamazepine CH$NAME: benzo[b][1]benzazepine-11-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA020413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA020413D9F1PH.txt index acfc6ef4521..7096ccf3f5d 100644 --- a/UFZ/MSBNK-UFZ-WANA020413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA020413D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Carbamazepine CH$NAME: benzo[b][1]benzazepine-11-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0204155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0204155BE0PH.txt index fda2b1252f2..3fd22acf5b0 100644 --- a/UFZ/MSBNK-UFZ-WANA0204155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0204155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Carbamazepine CH$NAME: benzo[b][1]benzazepine-11-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA021211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA021211C9CFPH.txt index fa6b2a83c2f..23f8d59636d 100644 --- a/UFZ/MSBNK-UFZ-WANA021211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA021211C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Triphenylphosphate CH$NAME: triphenyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA021213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA021213D9F1PH.txt index afbebfeb0f7..88184ce1a61 100644 --- a/UFZ/MSBNK-UFZ-WANA021213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA021213D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Triphenylphosphate CH$NAME: triphenyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0212155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0212155BE0PH.txt index 0eb4cade4cf..e2575de6384 100644 --- a/UFZ/MSBNK-UFZ-WANA0212155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0212155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Triphenylphosphate CH$NAME: triphenyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0212213166PH.txt b/UFZ/MSBNK-UFZ-WANA0212213166PH.txt index 1d70ea290c2..67666f57e5c 100644 --- a/UFZ/MSBNK-UFZ-WANA0212213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0212213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Triphenylphosphate CH$NAME: triphenyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0212237762PH.txt b/UFZ/MSBNK-UFZ-WANA0212237762PH.txt index 0c929fb83c6..903926bc001 100644 --- a/UFZ/MSBNK-UFZ-WANA0212237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0212237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Triphenylphosphate CH$NAME: triphenyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA021225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA021225AF82PH.txt index 6b70b32a955..b6b1d5ac8d3 100644 --- a/UFZ/MSBNK-UFZ-WANA021225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA021225AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Triphenylphosphate CH$NAME: triphenyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA022011C9CFPH.txt index a640f4b6ca7..fc74d4fc3a4 100644 --- a/UFZ/MSBNK-UFZ-WANA022011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA022011C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Norethindrone CH$NAME: (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA022013D9F1PH.txt index 28aa68a8239..1f09c4c27a5 100644 --- a/UFZ/MSBNK-UFZ-WANA022013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA022013D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Norethindrone CH$NAME: (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0220155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0220155BE0PH.txt index 1793c46b444..68af11d2836 100644 --- a/UFZ/MSBNK-UFZ-WANA0220155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0220155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Norethindrone CH$NAME: (8R,9S,10R,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA022101AD6CPH.txt index 6401251c3e5..17e382643ab 100644 --- a/UFZ/MSBNK-UFZ-WANA022101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA022101AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Progesterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022103B085PH.txt b/UFZ/MSBNK-UFZ-WANA022103B085PH.txt index b2d94ddaadf..48373c0734b 100644 --- a/UFZ/MSBNK-UFZ-WANA022103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA022103B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Progesterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022105070APH.txt b/UFZ/MSBNK-UFZ-WANA022105070APH.txt index e742e02e28b..3da3dc9fe28 100644 --- a/UFZ/MSBNK-UFZ-WANA022105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA022105070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Progesterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA022111C9CFPH.txt index f72962c45db..837348258ab 100644 --- a/UFZ/MSBNK-UFZ-WANA022111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA022111C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Progesterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA022113D9F1PH.txt index f3acbdb6f3c..2276650dcd0 100644 --- a/UFZ/MSBNK-UFZ-WANA022113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA022113D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Progesterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0221155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0221155BE0PH.txt index 34e7a98ac3c..8881b6ac824 100644 --- a/UFZ/MSBNK-UFZ-WANA0221155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0221155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Progesterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA022201AD6CPH.txt index 65d3bf1b239..53b4bfe7660 100644 --- a/UFZ/MSBNK-UFZ-WANA022201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA022201AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Norgestimate CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022203B085PH.txt b/UFZ/MSBNK-UFZ-WANA022203B085PH.txt index 749a2bba9a1..bf8a6ae5c7d 100644 --- a/UFZ/MSBNK-UFZ-WANA022203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA022203B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Norgestimate CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022205070APH.txt b/UFZ/MSBNK-UFZ-WANA022205070APH.txt index eccd483f6b2..d1eec004ba5 100644 --- a/UFZ/MSBNK-UFZ-WANA022205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA022205070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Norgestimate CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA022211C9CFPH.txt index 41881548b16..ef84826b53b 100644 --- a/UFZ/MSBNK-UFZ-WANA022211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA022211C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Norgestimate CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA022213D9F1PH.txt index 92608c427a1..23d181bac4c 100644 --- a/UFZ/MSBNK-UFZ-WANA022213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA022213D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Norgestimate CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0222155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0222155BE0PH.txt index ddc8161d50f..75b3e2a3a7c 100644 --- a/UFZ/MSBNK-UFZ-WANA0222155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0222155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Norgestimate CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0222213166PH.txt b/UFZ/MSBNK-UFZ-WANA0222213166PH.txt index 1985a62e5d0..fac28bcb9e3 100644 --- a/UFZ/MSBNK-UFZ-WANA0222213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0222213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Norgestimate CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0222237762PH.txt b/UFZ/MSBNK-UFZ-WANA0222237762PH.txt index 25e4a402f2f..38f72321b70 100644 --- a/UFZ/MSBNK-UFZ-WANA0222237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0222237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Norgestimate CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA022225AF82PH.txt index 19d08ed9886..3efcd24ec38 100644 --- a/UFZ/MSBNK-UFZ-WANA022225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA022225AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Norgestimate CH$NAME: [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA022601AD6CPH.txt index 483ba8efab2..710583cbc73 100644 --- a/UFZ/MSBNK-UFZ-WANA022601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA022601AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Octyl-4-isothiazolin-3-one CH$NAME: Octhilinone CH$NAME: 2-octyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA022603B085PH.txt b/UFZ/MSBNK-UFZ-WANA022603B085PH.txt index de0d0ad1799..0c1a33aa406 100644 --- a/UFZ/MSBNK-UFZ-WANA022603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA022603B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Octyl-4-isothiazolin-3-one CH$NAME: Octhilinone CH$NAME: 2-octyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA022605070APH.txt b/UFZ/MSBNK-UFZ-WANA022605070APH.txt index 8ac684f858c..9d84b39ea71 100644 --- a/UFZ/MSBNK-UFZ-WANA022605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA022605070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Octyl-4-isothiazolin-3-one CH$NAME: Octhilinone CH$NAME: 2-octyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA022611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA022611C9CFPH.txt index 4e5c1881a50..1e86829d0e3 100644 --- a/UFZ/MSBNK-UFZ-WANA022611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA022611C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Octyl-4-isothiazolin-3-one CH$NAME: Octhilinone CH$NAME: 2-octyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA022613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA022613D9F1PH.txt index 84372e31b7b..afa2bf9ef8a 100644 --- a/UFZ/MSBNK-UFZ-WANA022613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA022613D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Octyl-4-isothiazolin-3-one CH$NAME: Octhilinone CH$NAME: 2-octyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA0226155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0226155BE0PH.txt index 5da4f39da3c..578c740c5a4 100644 --- a/UFZ/MSBNK-UFZ-WANA0226155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0226155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Octyl-4-isothiazolin-3-one CH$NAME: Octhilinone CH$NAME: 2-octyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA022701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA022701AD6CPH.txt index 1a474fcaf38..246d1e22466 100644 --- a/UFZ/MSBNK-UFZ-WANA022701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA022701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: DEET CH$NAME: Diethyltoluamide CH$NAME: N,N-diethyl-3-methylbenzamide diff --git a/UFZ/MSBNK-UFZ-WANA022703B085PH.txt b/UFZ/MSBNK-UFZ-WANA022703B085PH.txt index 42904b32c73..4f739ba31cc 100644 --- a/UFZ/MSBNK-UFZ-WANA022703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA022703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: DEET CH$NAME: Diethyltoluamide CH$NAME: N,N-diethyl-3-methylbenzamide diff --git a/UFZ/MSBNK-UFZ-WANA022705070APH.txt b/UFZ/MSBNK-UFZ-WANA022705070APH.txt index 3507a03d2d1..c7b8e1b06b1 100644 --- a/UFZ/MSBNK-UFZ-WANA022705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA022705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: DEET CH$NAME: Diethyltoluamide CH$NAME: N,N-diethyl-3-methylbenzamide diff --git a/UFZ/MSBNK-UFZ-WANA022711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA022711C9CFPH.txt index 6202cb9c08b..11a6790d705 100644 --- a/UFZ/MSBNK-UFZ-WANA022711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA022711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: DEET CH$NAME: Diethyltoluamide CH$NAME: N,N-diethyl-3-methylbenzamide diff --git a/UFZ/MSBNK-UFZ-WANA022713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA022713D9F1PH.txt index f9c46ab3aa3..a596bd9d42e 100644 --- a/UFZ/MSBNK-UFZ-WANA022713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA022713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: DEET CH$NAME: Diethyltoluamide CH$NAME: N,N-diethyl-3-methylbenzamide diff --git a/UFZ/MSBNK-UFZ-WANA0227155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0227155BE0PH.txt index 4e8b97aafb9..989d0feb5a8 100644 --- a/UFZ/MSBNK-UFZ-WANA0227155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0227155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: DEET CH$NAME: Diethyltoluamide CH$NAME: N,N-diethyl-3-methylbenzamide diff --git a/UFZ/MSBNK-UFZ-WANA0227213166PH.txt b/UFZ/MSBNK-UFZ-WANA0227213166PH.txt index a03579120c9..aec3956c8f8 100644 --- a/UFZ/MSBNK-UFZ-WANA0227213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0227213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: DEET CH$NAME: Diethyltoluamide CH$NAME: N,N-diethyl-3-methylbenzamide diff --git a/UFZ/MSBNK-UFZ-WANA0227237762PH.txt b/UFZ/MSBNK-UFZ-WANA0227237762PH.txt index 1a059a6a5d2..d27de9fa39a 100644 --- a/UFZ/MSBNK-UFZ-WANA0227237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0227237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: DEET CH$NAME: Diethyltoluamide CH$NAME: N,N-diethyl-3-methylbenzamide diff --git a/UFZ/MSBNK-UFZ-WANA022725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA022725AF82PH.txt index 7fa735253ec..6af6d23b901 100644 --- a/UFZ/MSBNK-UFZ-WANA022725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA022725AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: DEET CH$NAME: Diethyltoluamide CH$NAME: N,N-diethyl-3-methylbenzamide diff --git a/UFZ/MSBNK-UFZ-WANA0229213166PH.txt b/UFZ/MSBNK-UFZ-WANA0229213166PH.txt index c382c99460e..3d80d797ecb 100644 --- a/UFZ/MSBNK-UFZ-WANA0229213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0229213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Atrazine CH$NAME: 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0229237762PH.txt b/UFZ/MSBNK-UFZ-WANA0229237762PH.txt index cedd8eb513d..d789d8c8841 100644 --- a/UFZ/MSBNK-UFZ-WANA0229237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0229237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Atrazine CH$NAME: 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA022925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA022925AF82PH.txt index a234f77f94e..ed0bc4b9af5 100644 --- a/UFZ/MSBNK-UFZ-WANA022925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA022925AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Atrazine CH$NAME: 6-chloro-4-N-ethyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA023011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA023011C9CFPH.txt index 93d628851f9..14c9217a010 100644 --- a/UFZ/MSBNK-UFZ-WANA023011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA023011C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Irgarol CH$NAME: Cybutryne CH$NAME: 2-N-tert-butyl-4-N-cyclopropyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA023013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA023013D9F1PH.txt index 1ec1cae522e..7d815085e83 100644 --- a/UFZ/MSBNK-UFZ-WANA023013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA023013D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Irgarol CH$NAME: Cybutryne CH$NAME: 2-N-tert-butyl-4-N-cyclopropyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA0230155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0230155BE0PH.txt index 3449aaafbad..63f51ddd533 100644 --- a/UFZ/MSBNK-UFZ-WANA0230155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0230155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Irgarol CH$NAME: Cybutryne CH$NAME: 2-N-tert-butyl-4-N-cyclopropyl-6-methylsulfanyl-1,3,5-triazine-2,4-diamine diff --git a/UFZ/MSBNK-UFZ-WANA023201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA023201AD6CPH.txt index d1b9664042c..47259db3b37 100644 --- a/UFZ/MSBNK-UFZ-WANA023201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA023201AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propiconazole CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA023203B085PH.txt b/UFZ/MSBNK-UFZ-WANA023203B085PH.txt index 8c1c5c76e09..8da2199a9dd 100644 --- a/UFZ/MSBNK-UFZ-WANA023203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA023203B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propiconazole CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA023205070APH.txt b/UFZ/MSBNK-UFZ-WANA023205070APH.txt index 80a75ed397f..8e319ec29e9 100644 --- a/UFZ/MSBNK-UFZ-WANA023205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA023205070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propiconazole CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0232213166PH.txt b/UFZ/MSBNK-UFZ-WANA0232213166PH.txt index 9aaca2e0d50..930c30d7a41 100644 --- a/UFZ/MSBNK-UFZ-WANA0232213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0232213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propiconazole CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0232237762PH.txt b/UFZ/MSBNK-UFZ-WANA0232237762PH.txt index ed2f9998341..28f68f50f57 100644 --- a/UFZ/MSBNK-UFZ-WANA0232237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0232237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propiconazole CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA023225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA023225AF82PH.txt index e08a826c215..5bdc8fec77a 100644 --- a/UFZ/MSBNK-UFZ-WANA023225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA023225AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propiconazole CH$NAME: 1-[[2-(2,4-dichlorophenyl)-4-propyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA023401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA023401AD6CPH.txt index 0629c3969cc..e06c248afd5 100644 --- a/UFZ/MSBNK-UFZ-WANA023401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA023401AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Phantolide CH$NAME: 1-(1,1,2,3,3,6-hexamethyl-2H-inden-5-yl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA023403B085PH.txt b/UFZ/MSBNK-UFZ-WANA023403B085PH.txt index 8ee3fd74cda..9ff3a8e1429 100644 --- a/UFZ/MSBNK-UFZ-WANA023403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA023403B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Phantolide CH$NAME: 1-(1,1,2,3,3,6-hexamethyl-2H-inden-5-yl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA023405070APH.txt b/UFZ/MSBNK-UFZ-WANA023405070APH.txt index e68689f019e..4ddd3288007 100644 --- a/UFZ/MSBNK-UFZ-WANA023405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA023405070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Phantolide CH$NAME: 1-(1,1,2,3,3,6-hexamethyl-2H-inden-5-yl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0234213166PH.txt b/UFZ/MSBNK-UFZ-WANA0234213166PH.txt index 7c8f6a1edd7..5a41bc67842 100644 --- a/UFZ/MSBNK-UFZ-WANA0234213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0234213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Phantolide CH$NAME: 1-(1,1,2,3,3,6-hexamethyl-2H-inden-5-yl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0234237762PH.txt b/UFZ/MSBNK-UFZ-WANA0234237762PH.txt index d95749aa8a0..30e588f454e 100644 --- a/UFZ/MSBNK-UFZ-WANA0234237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0234237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Phantolide CH$NAME: 1-(1,1,2,3,3,6-hexamethyl-2H-inden-5-yl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA023425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA023425AF82PH.txt index 6fdf5e9b10c..e47e23da7ac 100644 --- a/UFZ/MSBNK-UFZ-WANA023425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA023425AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Phantolide CH$NAME: 1-(1,1,2,3,3,6-hexamethyl-2H-inden-5-yl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA023511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA023511C9CFPH.txt index 46dfc813484..b3109652a1d 100644 --- a/UFZ/MSBNK-UFZ-WANA023511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA023511C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diclofenac CH$NAME: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA023513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA023513D9F1PH.txt index ac186e52637..dff015446e3 100644 --- a/UFZ/MSBNK-UFZ-WANA023513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA023513D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diclofenac CH$NAME: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0235155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0235155BE0PH.txt index 3dc6c8f916d..2f4dd5bbc30 100644 --- a/UFZ/MSBNK-UFZ-WANA0235155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0235155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diclofenac CH$NAME: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0235213166PH.txt b/UFZ/MSBNK-UFZ-WANA0235213166PH.txt index a8b27318080..3d65df0f6a8 100644 --- a/UFZ/MSBNK-UFZ-WANA0235213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0235213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diclofenac CH$NAME: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0235237762PH.txt b/UFZ/MSBNK-UFZ-WANA0235237762PH.txt index b35095efa70..e53119a45df 100644 --- a/UFZ/MSBNK-UFZ-WANA0235237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0235237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diclofenac CH$NAME: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA023525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA023525AF82PH.txt index b40dd23b99c..b2183973a8c 100644 --- a/UFZ/MSBNK-UFZ-WANA023525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA023525AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diclofenac CH$NAME: 2-[2-(2,6-dichloroanilino)phenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA025501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA025501AD6CPH.txt index ace4b370d37..f358048cf47 100644 --- a/UFZ/MSBNK-UFZ-WANA025501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA025501AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metazachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA025503B085PH.txt b/UFZ/MSBNK-UFZ-WANA025503B085PH.txt index 58c3440bd7d..98964cf1ed1 100644 --- a/UFZ/MSBNK-UFZ-WANA025503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA025503B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metazachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA025505070APH.txt b/UFZ/MSBNK-UFZ-WANA025505070APH.txt index 5e4dc72697d..7cdd0fb6c0a 100644 --- a/UFZ/MSBNK-UFZ-WANA025505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA025505070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metazachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA025511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA025511C9CFPH.txt index 57ce210029c..20f38c662ee 100644 --- a/UFZ/MSBNK-UFZ-WANA025511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA025511C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metazachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA025513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA025513D9F1PH.txt index 7eca3f967dd..af6a5579c82 100644 --- a/UFZ/MSBNK-UFZ-WANA025513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA025513D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metazachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0255155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0255155BE0PH.txt index 72e8fec4d0d..0f496e53973 100644 --- a/UFZ/MSBNK-UFZ-WANA0255155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0255155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metazachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0255213166PH.txt b/UFZ/MSBNK-UFZ-WANA0255213166PH.txt index a459822997e..311778a6ba6 100644 --- a/UFZ/MSBNK-UFZ-WANA0255213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0255213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metazachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0255237762PH.txt b/UFZ/MSBNK-UFZ-WANA0255237762PH.txt index 0e70262da1e..bdae80feaae 100644 --- a/UFZ/MSBNK-UFZ-WANA0255237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0255237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metazachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA025525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA025525AF82PH.txt index b8aca55f4d2..8feb8f2a3df 100644 --- a/UFZ/MSBNK-UFZ-WANA025525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA025525AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metazachlor CH$NAME: 2-chloro-N-(2,6-dimethylphenyl)-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA026701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA026701AD6CPH.txt index e10599b91db..6ef06b3c251 100644 --- a/UFZ/MSBNK-UFZ-WANA026701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA026701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Phenyl-1-naphthylamine CH$NAME: N-phenylnaphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA026703B085PH.txt b/UFZ/MSBNK-UFZ-WANA026703B085PH.txt index d866fd69c55..9b2fd0b8942 100644 --- a/UFZ/MSBNK-UFZ-WANA026703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA026703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Phenyl-1-naphthylamine CH$NAME: N-phenylnaphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA026705070APH.txt b/UFZ/MSBNK-UFZ-WANA026705070APH.txt index 944ceebea4a..3a398bc99a1 100644 --- a/UFZ/MSBNK-UFZ-WANA026705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA026705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Phenyl-1-naphthylamine CH$NAME: N-phenylnaphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA026711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA026711C9CFPH.txt index 968b0225b72..0e901439a1f 100644 --- a/UFZ/MSBNK-UFZ-WANA026711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA026711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Phenyl-1-naphthylamine CH$NAME: N-phenylnaphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA026713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA026713D9F1PH.txt index 3c6977699fd..1a4af780d82 100644 --- a/UFZ/MSBNK-UFZ-WANA026713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA026713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Phenyl-1-naphthylamine CH$NAME: N-phenylnaphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0267155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0267155BE0PH.txt index b0795d93fd3..917e35c1f25 100644 --- a/UFZ/MSBNK-UFZ-WANA0267155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0267155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Phenyl-1-naphthylamine CH$NAME: N-phenylnaphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0267213166PH.txt b/UFZ/MSBNK-UFZ-WANA0267213166PH.txt index a76d3cd00a8..fd5f21152bd 100644 --- a/UFZ/MSBNK-UFZ-WANA0267213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0267213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Phenyl-1-naphthylamine CH$NAME: N-phenylnaphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0267237762PH.txt b/UFZ/MSBNK-UFZ-WANA0267237762PH.txt index e1c76df17ba..06b6d71ed61 100644 --- a/UFZ/MSBNK-UFZ-WANA0267237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0267237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Phenyl-1-naphthylamine CH$NAME: N-phenylnaphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA026725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA026725AF82PH.txt index ab74f3a06a2..6eb731550a3 100644 --- a/UFZ/MSBNK-UFZ-WANA026725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA026725AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Phenyl-1-naphthylamine CH$NAME: N-phenylnaphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA027001AD6CPH.txt index ab11da12159..0b71e4b3aaf 100644 --- a/UFZ/MSBNK-UFZ-WANA027001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA027001AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Chlorfenvinphos CH$NAME: Clofenvinfos CH$NAME: [2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate diff --git a/UFZ/MSBNK-UFZ-WANA027003B085PH.txt b/UFZ/MSBNK-UFZ-WANA027003B085PH.txt index 18317aef403..fa26240b1cc 100644 --- a/UFZ/MSBNK-UFZ-WANA027003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA027003B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Chlorfenvinphos CH$NAME: Clofenvinfos CH$NAME: [2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate diff --git a/UFZ/MSBNK-UFZ-WANA027005070APH.txt b/UFZ/MSBNK-UFZ-WANA027005070APH.txt index 1dc497b54f2..92b3fa1edfe 100644 --- a/UFZ/MSBNK-UFZ-WANA027005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA027005070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Chlorfenvinphos CH$NAME: Clofenvinfos CH$NAME: [2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0270213166PH.txt b/UFZ/MSBNK-UFZ-WANA0270213166PH.txt index 5c7ac9afcae..bc3751ac2f6 100644 --- a/UFZ/MSBNK-UFZ-WANA0270213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0270213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Chlorfenvinphos CH$NAME: Clofenvinfos CH$NAME: [2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0270237762PH.txt b/UFZ/MSBNK-UFZ-WANA0270237762PH.txt index a15d56a9d91..a10f37703f9 100644 --- a/UFZ/MSBNK-UFZ-WANA0270237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0270237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Chlorfenvinphos CH$NAME: Clofenvinfos CH$NAME: [2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate diff --git a/UFZ/MSBNK-UFZ-WANA027025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA027025AF82PH.txt index b27e9ccea6b..92e5aa34529 100644 --- a/UFZ/MSBNK-UFZ-WANA027025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA027025AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Chlorfenvinphos CH$NAME: Clofenvinfos CH$NAME: [2-chloro-1-(2,4-dichlorophenyl)ethenyl] diethyl phosphate diff --git a/UFZ/MSBNK-UFZ-WANA027101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA027101AD6CPH.txt index 504554ba703..bd6c1cb2784 100644 --- a/UFZ/MSBNK-UFZ-WANA027101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA027101AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pirimicarb CH$NAME: [2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027103B085PH.txt b/UFZ/MSBNK-UFZ-WANA027103B085PH.txt index 827514c76d9..db040a80984 100644 --- a/UFZ/MSBNK-UFZ-WANA027103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA027103B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pirimicarb CH$NAME: [2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027105070APH.txt b/UFZ/MSBNK-UFZ-WANA027105070APH.txt index 7d2fd5771ee..c4a3ca63229 100644 --- a/UFZ/MSBNK-UFZ-WANA027105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA027105070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pirimicarb CH$NAME: [2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA027111C9CFPH.txt index fe87d6d39d0..ea60f02f85d 100644 --- a/UFZ/MSBNK-UFZ-WANA027111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA027111C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pirimicarb CH$NAME: [2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA027113D9F1PH.txt index 1e0399f31b8..c865abdd3cc 100644 --- a/UFZ/MSBNK-UFZ-WANA027113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA027113D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pirimicarb CH$NAME: [2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0271155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0271155BE0PH.txt index 1981c16519a..861ed258051 100644 --- a/UFZ/MSBNK-UFZ-WANA0271155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0271155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pirimicarb CH$NAME: [2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl] N,N-dimethylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA027411C9CFPH.txt index 79d58388f26..ef9ac762972 100644 --- a/UFZ/MSBNK-UFZ-WANA027411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA027411C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metolachlor CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA027413D9F1PH.txt index f5be29361df..2ae871484d9 100644 --- a/UFZ/MSBNK-UFZ-WANA027413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA027413D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metolachlor CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0274155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0274155BE0PH.txt index 9d441c47994..e919ada1551 100644 --- a/UFZ/MSBNK-UFZ-WANA0274155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0274155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metolachlor CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0274213166PH.txt b/UFZ/MSBNK-UFZ-WANA0274213166PH.txt index c6bc3242600..c888e2b0384 100644 --- a/UFZ/MSBNK-UFZ-WANA0274213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0274213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metolachlor CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0274237762PH.txt b/UFZ/MSBNK-UFZ-WANA0274237762PH.txt index 795d982b711..4e788d51926 100644 --- a/UFZ/MSBNK-UFZ-WANA0274237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0274237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metolachlor CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA027425AF82PH.txt index 9452cf8df02..85e16361e67 100644 --- a/UFZ/MSBNK-UFZ-WANA027425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA027425AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metolachlor CH$NAME: 2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA027501AD6CPH.txt index b197df1edf8..53d1f59d042 100644 --- a/UFZ/MSBNK-UFZ-WANA027501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA027501AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Simazine CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027503B085PH.txt b/UFZ/MSBNK-UFZ-WANA027503B085PH.txt index b3fb5a4fce6..b488be55245 100644 --- a/UFZ/MSBNK-UFZ-WANA027503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA027503B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Simazine CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027505070APH.txt b/UFZ/MSBNK-UFZ-WANA027505070APH.txt index cca1401164d..d6f9844086c 100644 --- a/UFZ/MSBNK-UFZ-WANA027505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA027505070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Simazine CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA027511C9CFPH.txt index de59d44bcbb..595edafc174 100644 --- a/UFZ/MSBNK-UFZ-WANA027511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA027511C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Simazine CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA027513D9F1PH.txt index a4b89864269..87ae734c06a 100644 --- a/UFZ/MSBNK-UFZ-WANA027513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA027513D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Simazine CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0275155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0275155BE0PH.txt index cf340ee29c4..ac0f9fe9bec 100644 --- a/UFZ/MSBNK-UFZ-WANA0275155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0275155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Simazine CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0275213166PH.txt b/UFZ/MSBNK-UFZ-WANA0275213166PH.txt index 06edfcd93a3..9f41f303fc4 100644 --- a/UFZ/MSBNK-UFZ-WANA0275213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0275213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Simazine CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0275237762PH.txt b/UFZ/MSBNK-UFZ-WANA0275237762PH.txt index 1ccb4fe7c7a..1823c70dd26 100644 --- a/UFZ/MSBNK-UFZ-WANA0275237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0275237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Simazine CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA027525AF82PH.txt index ea51c9ab21c..7f85dd5bf65 100644 --- a/UFZ/MSBNK-UFZ-WANA027525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA027525AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Simazine CH$NAME: 6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA027611C9CFPH.txt index d5c8bac1144..54c19bb0a70 100644 --- a/UFZ/MSBNK-UFZ-WANA027611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA027611C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Primidone CH$NAME: 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA027613D9F1PH.txt index d4b9b7d3962..1d05ea28b3b 100644 --- a/UFZ/MSBNK-UFZ-WANA027613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA027613D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Primidone CH$NAME: 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0276155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0276155BE0PH.txt index 18f338f1dea..deec3da3d79 100644 --- a/UFZ/MSBNK-UFZ-WANA0276155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0276155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Primidone CH$NAME: 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0276213166PH.txt b/UFZ/MSBNK-UFZ-WANA0276213166PH.txt index f2fccafef8f..4abbd4ab8fc 100644 --- a/UFZ/MSBNK-UFZ-WANA0276213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0276213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Primidone CH$NAME: 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0276237762PH.txt b/UFZ/MSBNK-UFZ-WANA0276237762PH.txt index e3df6691d13..25bd7c79265 100644 --- a/UFZ/MSBNK-UFZ-WANA0276237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0276237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Primidone CH$NAME: 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA027625AF82PH.txt index a97afa923d7..56341a140d3 100644 --- a/UFZ/MSBNK-UFZ-WANA027625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA027625AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Primidone CH$NAME: 5-ethyl-5-phenyl-1,3-diazinane-4,6-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA027801AD6CPH.txt index 96b8e2891aa..da21f4a3345 100644 --- a/UFZ/MSBNK-UFZ-WANA027801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA027801AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Enrofloxacin CH$NAME: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027803B085PH.txt b/UFZ/MSBNK-UFZ-WANA027803B085PH.txt index b608ff4e779..8897df5b58b 100644 --- a/UFZ/MSBNK-UFZ-WANA027803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA027803B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Enrofloxacin CH$NAME: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027805070APH.txt b/UFZ/MSBNK-UFZ-WANA027805070APH.txt index 66fe0ed54a2..e70c2037543 100644 --- a/UFZ/MSBNK-UFZ-WANA027805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA027805070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Enrofloxacin CH$NAME: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA027811C9CFPH.txt index 561de26f955..df322c529e3 100644 --- a/UFZ/MSBNK-UFZ-WANA027811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA027811C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Enrofloxacin CH$NAME: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA027813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA027813D9F1PH.txt index 1b125fe28e3..878756a7b96 100644 --- a/UFZ/MSBNK-UFZ-WANA027813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA027813D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Enrofloxacin CH$NAME: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0278155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0278155BE0PH.txt index 3ea09d9bdb3..42e7ab924d1 100644 --- a/UFZ/MSBNK-UFZ-WANA0278155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0278155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Enrofloxacin CH$NAME: 1-cyclopropyl-7-(4-ethylpiperazin-1-yl)-6-fluoro-4-oxoquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA028201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA028201AD6CPH.txt index 7e84a9c5e7e..6544ebb8633 100644 --- a/UFZ/MSBNK-UFZ-WANA028201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA028201AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Warfarin CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA028203B085PH.txt b/UFZ/MSBNK-UFZ-WANA028203B085PH.txt index 272936606ea..5a94511f3f0 100644 --- a/UFZ/MSBNK-UFZ-WANA028203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA028203B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Warfarin CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA028205070APH.txt b/UFZ/MSBNK-UFZ-WANA028205070APH.txt index a251141108c..3c061957218 100644 --- a/UFZ/MSBNK-UFZ-WANA028205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA028205070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Warfarin CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA028211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA028211C9CFPH.txt index d6602c1bb65..d45da2adba5 100644 --- a/UFZ/MSBNK-UFZ-WANA028211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA028211C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Warfarin CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA028213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA028213D9F1PH.txt index 278b2c9b018..0b24a179f64 100644 --- a/UFZ/MSBNK-UFZ-WANA028213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA028213D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Warfarin CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0282155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0282155BE0PH.txt index b548efacdad..fc504814357 100644 --- a/UFZ/MSBNK-UFZ-WANA0282155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0282155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Warfarin CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0282213166PH.txt b/UFZ/MSBNK-UFZ-WANA0282213166PH.txt index 91c84374999..7249070d1bd 100644 --- a/UFZ/MSBNK-UFZ-WANA0282213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0282213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Warfarin CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0282237762PH.txt b/UFZ/MSBNK-UFZ-WANA0282237762PH.txt index 8d1e325c9af..c300f5940df 100644 --- a/UFZ/MSBNK-UFZ-WANA0282237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0282237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Warfarin CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA028225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA028225AF82PH.txt index d830068a872..27ccd4c5f5c 100644 --- a/UFZ/MSBNK-UFZ-WANA028225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA028225AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Warfarin CH$NAME: 4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA028801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA028801AD6CPH.txt index 56b0dbd7f97..5ffa792f9f4 100644 --- a/UFZ/MSBNK-UFZ-WANA028801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA028801AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Isopropylthioxanthone CH$NAME: 2-propan-2-ylthioxanthen-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA028803B085PH.txt b/UFZ/MSBNK-UFZ-WANA028803B085PH.txt index 8c8cdd176a7..ab42395fadb 100644 --- a/UFZ/MSBNK-UFZ-WANA028803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA028803B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Isopropylthioxanthone CH$NAME: 2-propan-2-ylthioxanthen-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA028805070APH.txt b/UFZ/MSBNK-UFZ-WANA028805070APH.txt index a64bf68be5f..6fa2b4f035f 100644 --- a/UFZ/MSBNK-UFZ-WANA028805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA028805070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Isopropylthioxanthone CH$NAME: 2-propan-2-ylthioxanthen-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0288213166PH.txt b/UFZ/MSBNK-UFZ-WANA0288213166PH.txt index ff78329d356..26aae6fb025 100644 --- a/UFZ/MSBNK-UFZ-WANA0288213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0288213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Isopropylthioxanthone CH$NAME: 2-propan-2-ylthioxanthen-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0288237762PH.txt b/UFZ/MSBNK-UFZ-WANA0288237762PH.txt index f0a58096f7c..db76755f895 100644 --- a/UFZ/MSBNK-UFZ-WANA0288237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0288237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Isopropylthioxanthone CH$NAME: 2-propan-2-ylthioxanthen-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA028825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA028825AF82PH.txt index cb57dc4c0c8..103ba32b6a2 100644 --- a/UFZ/MSBNK-UFZ-WANA028825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA028825AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Isopropylthioxanthone CH$NAME: 2-propan-2-ylthioxanthen-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA029001AD6CPH.txt index 62babb997f1..405b7123f68 100644 --- a/UFZ/MSBNK-UFZ-WANA029001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA029001AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Methylbenzylidene camphor CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029003B085PH.txt b/UFZ/MSBNK-UFZ-WANA029003B085PH.txt index 1a2139ecb1d..3b6b7924fdf 100644 --- a/UFZ/MSBNK-UFZ-WANA029003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA029003B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Methylbenzylidene camphor CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029005070APH.txt b/UFZ/MSBNK-UFZ-WANA029005070APH.txt index bd061cd2078..5719585bf52 100644 --- a/UFZ/MSBNK-UFZ-WANA029005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA029005070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Methylbenzylidene camphor CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA029011C9CFPH.txt index b297f2c2406..7735d62a0e0 100644 --- a/UFZ/MSBNK-UFZ-WANA029011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA029011C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Methylbenzylidene camphor CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA029013D9F1PH.txt index 327d931396f..5ae5d6abaa0 100644 --- a/UFZ/MSBNK-UFZ-WANA029013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA029013D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Methylbenzylidene camphor CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0290155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0290155BE0PH.txt index a7bd2d31064..05090b4f39e 100644 --- a/UFZ/MSBNK-UFZ-WANA0290155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0290155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Methylbenzylidene camphor CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0290213166PH.txt b/UFZ/MSBNK-UFZ-WANA0290213166PH.txt index 1033a4e1a08..429d9a306ca 100644 --- a/UFZ/MSBNK-UFZ-WANA0290213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0290213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Methylbenzylidene camphor CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0290237762PH.txt b/UFZ/MSBNK-UFZ-WANA0290237762PH.txt index 2c8365822eb..ed281793c58 100644 --- a/UFZ/MSBNK-UFZ-WANA0290237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0290237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Methylbenzylidene camphor CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA029025AF82PH.txt index 6cbfea20940..ff001ee0b09 100644 --- a/UFZ/MSBNK-UFZ-WANA029025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA029025AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Methylbenzylidene camphor CH$NAME: 1,7,7-trimethyl-3-[(4-methylphenyl)methylidene]bicyclo[2.2.1]heptan-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA029101AD6CPH.txt index 296c5041593..2aacf7c8bea 100644 --- a/UFZ/MSBNK-UFZ-WANA029101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA029101AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 5-Methyl-1H-benzotriazole CH$NAME: 5-methyl-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029103B085PH.txt b/UFZ/MSBNK-UFZ-WANA029103B085PH.txt index 18e94d1d0ab..6dea7abcddf 100644 --- a/UFZ/MSBNK-UFZ-WANA029103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA029103B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 5-Methyl-1H-benzotriazole CH$NAME: 5-methyl-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029105070APH.txt b/UFZ/MSBNK-UFZ-WANA029105070APH.txt index 7f42bb00654..c0956fbfe18 100644 --- a/UFZ/MSBNK-UFZ-WANA029105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA029105070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 5-Methyl-1H-benzotriazole CH$NAME: 5-methyl-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA029111C9CFPH.txt index 1db550dc476..7e169f80689 100644 --- a/UFZ/MSBNK-UFZ-WANA029111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA029111C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 5-Methyl-1H-benzotriazole CH$NAME: 5-methyl-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA029113D9F1PH.txt index 7146b254f20..6f562f49dad 100644 --- a/UFZ/MSBNK-UFZ-WANA029113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA029113D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 5-Methyl-1H-benzotriazole CH$NAME: 5-methyl-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0291155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0291155BE0PH.txt index 7815264164e..35f804a536e 100644 --- a/UFZ/MSBNK-UFZ-WANA0291155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0291155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 5-Methyl-1H-benzotriazole CH$NAME: 5-methyl-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0291213166PH.txt b/UFZ/MSBNK-UFZ-WANA0291213166PH.txt index 55876dff057..61eb4024216 100644 --- a/UFZ/MSBNK-UFZ-WANA0291213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0291213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 5-Methyl-1H-benzotriazole CH$NAME: 5-methyl-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0291237762PH.txt b/UFZ/MSBNK-UFZ-WANA0291237762PH.txt index 0415e2d4fad..3df18cd7cf6 100644 --- a/UFZ/MSBNK-UFZ-WANA0291237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0291237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 5-Methyl-1H-benzotriazole CH$NAME: 5-methyl-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA029125AF82PH.txt index 49fa0a413c2..e2d72ffe7e3 100644 --- a/UFZ/MSBNK-UFZ-WANA029125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA029125AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 5-Methyl-1H-benzotriazole CH$NAME: 5-methyl-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029201AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA029201AD6CPM.txt index ee64717acc4..cec6ec5aead 100644 --- a/UFZ/MSBNK-UFZ-WANA029201AD6CPM.txt +++ b/UFZ/MSBNK-UFZ-WANA029201AD6CPM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzethonium CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029203B085PM.txt b/UFZ/MSBNK-UFZ-WANA029203B085PM.txt index 8cf440c706e..bf3f9987909 100644 --- a/UFZ/MSBNK-UFZ-WANA029203B085PM.txt +++ b/UFZ/MSBNK-UFZ-WANA029203B085PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzethonium CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029205070APM.txt b/UFZ/MSBNK-UFZ-WANA029205070APM.txt index 926115c9eee..9f4cb1b5ece 100644 --- a/UFZ/MSBNK-UFZ-WANA029205070APM.txt +++ b/UFZ/MSBNK-UFZ-WANA029205070APM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzethonium CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029211C9CFPM.txt b/UFZ/MSBNK-UFZ-WANA029211C9CFPM.txt index af283024468..888aee5b28c 100644 --- a/UFZ/MSBNK-UFZ-WANA029211C9CFPM.txt +++ b/UFZ/MSBNK-UFZ-WANA029211C9CFPM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzethonium CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029213D9F1PM.txt b/UFZ/MSBNK-UFZ-WANA029213D9F1PM.txt index c5cbfbf0cc1..377741920ee 100644 --- a/UFZ/MSBNK-UFZ-WANA029213D9F1PM.txt +++ b/UFZ/MSBNK-UFZ-WANA029213D9F1PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzethonium CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0292155BE0PM.txt b/UFZ/MSBNK-UFZ-WANA0292155BE0PM.txt index c565078b081..263e35befb1 100644 --- a/UFZ/MSBNK-UFZ-WANA0292155BE0PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0292155BE0PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzethonium CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0292213166PM.txt b/UFZ/MSBNK-UFZ-WANA0292213166PM.txt index c4cb884b91b..99e9dc6a02e 100644 --- a/UFZ/MSBNK-UFZ-WANA0292213166PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0292213166PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzethonium CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0292237762PM.txt b/UFZ/MSBNK-UFZ-WANA0292237762PM.txt index 31057d10f3e..77059c335b3 100644 --- a/UFZ/MSBNK-UFZ-WANA0292237762PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0292237762PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzethonium CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029225AF82PM.txt b/UFZ/MSBNK-UFZ-WANA029225AF82PM.txt index 5f733cac2f8..21e975a20f5 100644 --- a/UFZ/MSBNK-UFZ-WANA029225AF82PM.txt +++ b/UFZ/MSBNK-UFZ-WANA029225AF82PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzethonium CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA029401AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA029401AD6CPM.txt index 4e93fef6fc7..8118f8eb33e 100644 --- a/UFZ/MSBNK-UFZ-WANA029401AD6CPM.txt +++ b/UFZ/MSBNK-UFZ-WANA029401AD6CPM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzyldimethyldodecylammonium CH$NAME: Benzododecinium CH$NAME: benzyl-dodecyl-dimethylazanium diff --git a/UFZ/MSBNK-UFZ-WANA029403B085PM.txt b/UFZ/MSBNK-UFZ-WANA029403B085PM.txt index dede103169b..5c67651dd2a 100644 --- a/UFZ/MSBNK-UFZ-WANA029403B085PM.txt +++ b/UFZ/MSBNK-UFZ-WANA029403B085PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzyldimethyldodecylammonium CH$NAME: Benzododecinium CH$NAME: benzyl-dodecyl-dimethylazanium diff --git a/UFZ/MSBNK-UFZ-WANA029405070APM.txt b/UFZ/MSBNK-UFZ-WANA029405070APM.txt index 417b4f279a3..8b1927c5ca7 100644 --- a/UFZ/MSBNK-UFZ-WANA029405070APM.txt +++ b/UFZ/MSBNK-UFZ-WANA029405070APM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzyldimethyldodecylammonium CH$NAME: Benzododecinium CH$NAME: benzyl-dodecyl-dimethylazanium diff --git a/UFZ/MSBNK-UFZ-WANA0294213166PM.txt b/UFZ/MSBNK-UFZ-WANA0294213166PM.txt index bb4b1ca0778..17592c7c5a4 100644 --- a/UFZ/MSBNK-UFZ-WANA0294213166PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0294213166PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzyldimethyldodecylammonium CH$NAME: Benzododecinium CH$NAME: benzyl-dodecyl-dimethylazanium diff --git a/UFZ/MSBNK-UFZ-WANA0294237762PM.txt b/UFZ/MSBNK-UFZ-WANA0294237762PM.txt index bc03f775ca6..0337ab9386a 100644 --- a/UFZ/MSBNK-UFZ-WANA0294237762PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0294237762PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzyldimethyldodecylammonium CH$NAME: Benzododecinium CH$NAME: benzyl-dodecyl-dimethylazanium diff --git a/UFZ/MSBNK-UFZ-WANA029425AF82PM.txt b/UFZ/MSBNK-UFZ-WANA029425AF82PM.txt index 7714a88b7a4..2698ed23ca5 100644 --- a/UFZ/MSBNK-UFZ-WANA029425AF82PM.txt +++ b/UFZ/MSBNK-UFZ-WANA029425AF82PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzyldimethyldodecylammonium CH$NAME: Benzododecinium CH$NAME: benzyl-dodecyl-dimethylazanium diff --git a/UFZ/MSBNK-UFZ-WANA029501AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA029501AD6CPM.txt index 0f9bfb7b777..6ab68109977 100644 --- a/UFZ/MSBNK-UFZ-WANA029501AD6CPM.txt +++ b/UFZ/MSBNK-UFZ-WANA029501AD6CPM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzyldimethylhexadecylammonium CH$NAME: Cetalkonium CH$NAME: benzyl-hexadecyl-dimethylazanium diff --git a/UFZ/MSBNK-UFZ-WANA029503B085PM.txt b/UFZ/MSBNK-UFZ-WANA029503B085PM.txt index e7d54520ef3..66e410b6e58 100644 --- a/UFZ/MSBNK-UFZ-WANA029503B085PM.txt +++ b/UFZ/MSBNK-UFZ-WANA029503B085PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzyldimethylhexadecylammonium CH$NAME: Cetalkonium CH$NAME: benzyl-hexadecyl-dimethylazanium diff --git a/UFZ/MSBNK-UFZ-WANA029505070APM.txt b/UFZ/MSBNK-UFZ-WANA029505070APM.txt index 2a9ed2ea4b0..8d0f3452c90 100644 --- a/UFZ/MSBNK-UFZ-WANA029505070APM.txt +++ b/UFZ/MSBNK-UFZ-WANA029505070APM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzyldimethylhexadecylammonium CH$NAME: Cetalkonium CH$NAME: benzyl-hexadecyl-dimethylazanium diff --git a/UFZ/MSBNK-UFZ-WANA0295213166PM.txt b/UFZ/MSBNK-UFZ-WANA0295213166PM.txt index 1bddc8a0cd6..83d51c10fc5 100644 --- a/UFZ/MSBNK-UFZ-WANA0295213166PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0295213166PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzyldimethylhexadecylammonium CH$NAME: Cetalkonium CH$NAME: benzyl-hexadecyl-dimethylazanium diff --git a/UFZ/MSBNK-UFZ-WANA0295237762PM.txt b/UFZ/MSBNK-UFZ-WANA0295237762PM.txt index 044977a4f94..29d947863ee 100644 --- a/UFZ/MSBNK-UFZ-WANA0295237762PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0295237762PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzyldimethylhexadecylammonium CH$NAME: Cetalkonium CH$NAME: benzyl-hexadecyl-dimethylazanium diff --git a/UFZ/MSBNK-UFZ-WANA029525AF82PM.txt b/UFZ/MSBNK-UFZ-WANA029525AF82PM.txt index 23481af4107..36771d00bce 100644 --- a/UFZ/MSBNK-UFZ-WANA029525AF82PM.txt +++ b/UFZ/MSBNK-UFZ-WANA029525AF82PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzyldimethylhexadecylammonium CH$NAME: Cetalkonium CH$NAME: benzyl-hexadecyl-dimethylazanium diff --git a/UFZ/MSBNK-UFZ-WANA030201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA030201AD6CPH.txt index 782b30054cf..4d5e15121d2 100644 --- a/UFZ/MSBNK-UFZ-WANA030201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA030201AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cortisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030203B085PH.txt b/UFZ/MSBNK-UFZ-WANA030203B085PH.txt index f342fb547df..ec042231a42 100644 --- a/UFZ/MSBNK-UFZ-WANA030203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA030203B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cortisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030205070APH.txt b/UFZ/MSBNK-UFZ-WANA030205070APH.txt index 2d4e998669a..ce3812a4b00 100644 --- a/UFZ/MSBNK-UFZ-WANA030205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA030205070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cortisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA030211C9CFPH.txt index dcd4b8b8f6a..b82c88f2657 100644 --- a/UFZ/MSBNK-UFZ-WANA030211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA030211C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cortisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA030213D9F1PH.txt index 79c74562d9c..a3654c7604b 100644 --- a/UFZ/MSBNK-UFZ-WANA030213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA030213D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cortisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0302155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0302155BE0PH.txt index 667648e9ee2..bb3082b0245 100644 --- a/UFZ/MSBNK-UFZ-WANA0302155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0302155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cortisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0302213166PH.txt b/UFZ/MSBNK-UFZ-WANA0302213166PH.txt index 11ff8746f7e..7793d87c233 100644 --- a/UFZ/MSBNK-UFZ-WANA0302213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0302213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cortisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0302237762PH.txt b/UFZ/MSBNK-UFZ-WANA0302237762PH.txt index 10f995e9d86..07f65e734ac 100644 --- a/UFZ/MSBNK-UFZ-WANA0302237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0302237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cortisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA030225AF82PH.txt index f806c1fa8ec..5a232e5fac4 100644 --- a/UFZ/MSBNK-UFZ-WANA030225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA030225AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cortisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030501AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA030501AD6CPM.txt index da672023f71..090b1a55467 100644 --- a/UFZ/MSBNK-UFZ-WANA030501AD6CPM.txt +++ b/UFZ/MSBNK-UFZ-WANA030501AD6CPM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Didecyldimethylammonium CH$NAME: didecyl(dimethyl)azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030503B085PM.txt b/UFZ/MSBNK-UFZ-WANA030503B085PM.txt index 42a9f3020ea..f24a719a08f 100644 --- a/UFZ/MSBNK-UFZ-WANA030503B085PM.txt +++ b/UFZ/MSBNK-UFZ-WANA030503B085PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Didecyldimethylammonium CH$NAME: didecyl(dimethyl)azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030505070APM.txt b/UFZ/MSBNK-UFZ-WANA030505070APM.txt index c6ce36e9ae7..753af6f9dfb 100644 --- a/UFZ/MSBNK-UFZ-WANA030505070APM.txt +++ b/UFZ/MSBNK-UFZ-WANA030505070APM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Didecyldimethylammonium CH$NAME: didecyl(dimethyl)azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030511C9CFPM.txt b/UFZ/MSBNK-UFZ-WANA030511C9CFPM.txt index 0781ef60f26..07d04f0a384 100644 --- a/UFZ/MSBNK-UFZ-WANA030511C9CFPM.txt +++ b/UFZ/MSBNK-UFZ-WANA030511C9CFPM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Didecyldimethylammonium CH$NAME: didecyl(dimethyl)azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030513D9F1PM.txt b/UFZ/MSBNK-UFZ-WANA030513D9F1PM.txt index 0e62f27d291..31b468fcc3f 100644 --- a/UFZ/MSBNK-UFZ-WANA030513D9F1PM.txt +++ b/UFZ/MSBNK-UFZ-WANA030513D9F1PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Didecyldimethylammonium CH$NAME: didecyl(dimethyl)azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0305155BE0PM.txt b/UFZ/MSBNK-UFZ-WANA0305155BE0PM.txt index 8e930238d23..dd3e88db63f 100644 --- a/UFZ/MSBNK-UFZ-WANA0305155BE0PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0305155BE0PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Didecyldimethylammonium CH$NAME: didecyl(dimethyl)azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0305213166PM.txt b/UFZ/MSBNK-UFZ-WANA0305213166PM.txt index a60328a7616..7b906ec275b 100644 --- a/UFZ/MSBNK-UFZ-WANA0305213166PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0305213166PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Didecyldimethylammonium CH$NAME: didecyl(dimethyl)azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0305237762PM.txt b/UFZ/MSBNK-UFZ-WANA0305237762PM.txt index 37cdc39fcb1..a6f2fa0020a 100644 --- a/UFZ/MSBNK-UFZ-WANA0305237762PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0305237762PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Didecyldimethylammonium CH$NAME: didecyl(dimethyl)azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030525AF82PM.txt b/UFZ/MSBNK-UFZ-WANA030525AF82PM.txt index 994876980fb..85642385334 100644 --- a/UFZ/MSBNK-UFZ-WANA030525AF82PM.txt +++ b/UFZ/MSBNK-UFZ-WANA030525AF82PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Didecyldimethylammonium CH$NAME: didecyl(dimethyl)azanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA030801AD6CPH.txt index a72e0e5af6c..99341ba1ff4 100644 --- a/UFZ/MSBNK-UFZ-WANA030801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA030801AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ethyl 4-(dimethylamino)benzoate CH$NAME: Ethyl 4-dimethylaminobenzoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030803B085PH.txt b/UFZ/MSBNK-UFZ-WANA030803B085PH.txt index 856054cfae8..10299803c96 100644 --- a/UFZ/MSBNK-UFZ-WANA030803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA030803B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ethyl 4-(dimethylamino)benzoate CH$NAME: Ethyl 4-dimethylaminobenzoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030805070APH.txt b/UFZ/MSBNK-UFZ-WANA030805070APH.txt index c55d9beb225..e251ad6266e 100644 --- a/UFZ/MSBNK-UFZ-WANA030805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA030805070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ethyl 4-(dimethylamino)benzoate CH$NAME: Ethyl 4-dimethylaminobenzoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA030811C9CFPH.txt index 242ec1427af..108f90e9ade 100644 --- a/UFZ/MSBNK-UFZ-WANA030811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA030811C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ethyl 4-(dimethylamino)benzoate CH$NAME: Ethyl 4-dimethylaminobenzoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA030813D9F1PH.txt index f5223f2dde1..f9d7ee080bc 100644 --- a/UFZ/MSBNK-UFZ-WANA030813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA030813D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ethyl 4-(dimethylamino)benzoate CH$NAME: Ethyl 4-dimethylaminobenzoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0308155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0308155BE0PH.txt index b5691b1267e..270c99df180 100644 --- a/UFZ/MSBNK-UFZ-WANA0308155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0308155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ethyl 4-(dimethylamino)benzoate CH$NAME: Ethyl 4-dimethylaminobenzoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0308213166PH.txt b/UFZ/MSBNK-UFZ-WANA0308213166PH.txt index 30694a1e5ed..16b6e07ddab 100644 --- a/UFZ/MSBNK-UFZ-WANA0308213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0308213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ethyl 4-(dimethylamino)benzoate CH$NAME: Ethyl 4-dimethylaminobenzoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0308237762PH.txt b/UFZ/MSBNK-UFZ-WANA0308237762PH.txt index 17443fbfc11..78ec6336732 100644 --- a/UFZ/MSBNK-UFZ-WANA0308237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0308237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ethyl 4-(dimethylamino)benzoate CH$NAME: Ethyl 4-dimethylaminobenzoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA030825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA030825AF82PH.txt index a8fb36f8e78..852c0e1f2cd 100644 --- a/UFZ/MSBNK-UFZ-WANA030825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA030825AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ethyl 4-(dimethylamino)benzoate CH$NAME: Ethyl 4-dimethylaminobenzoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA031001AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA031001AD6CPM.txt index a07c5cff1e4..5cc20f2b9a3 100644 --- a/UFZ/MSBNK-UFZ-WANA031001AD6CPM.txt +++ b/UFZ/MSBNK-UFZ-WANA031001AD6CPM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Hexadecylpyridinium CH$NAME: Cetylpyridinium CH$NAME: 1-hexadecylpyridin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA031003B085PM.txt b/UFZ/MSBNK-UFZ-WANA031003B085PM.txt index e4c6598c86d..a7b57061f83 100644 --- a/UFZ/MSBNK-UFZ-WANA031003B085PM.txt +++ b/UFZ/MSBNK-UFZ-WANA031003B085PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Hexadecylpyridinium CH$NAME: Cetylpyridinium CH$NAME: 1-hexadecylpyridin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA031005070APM.txt b/UFZ/MSBNK-UFZ-WANA031005070APM.txt index d3b951f1f2b..b632192bd2d 100644 --- a/UFZ/MSBNK-UFZ-WANA031005070APM.txt +++ b/UFZ/MSBNK-UFZ-WANA031005070APM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Hexadecylpyridinium CH$NAME: Cetylpyridinium CH$NAME: 1-hexadecylpyridin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA0310213166PM.txt b/UFZ/MSBNK-UFZ-WANA0310213166PM.txt index 7b04f9bc3f2..4e0688c72be 100644 --- a/UFZ/MSBNK-UFZ-WANA0310213166PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0310213166PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Hexadecylpyridinium CH$NAME: Cetylpyridinium CH$NAME: 1-hexadecylpyridin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA0310237762PM.txt b/UFZ/MSBNK-UFZ-WANA0310237762PM.txt index 08ea8410cc5..dea3abe84ac 100644 --- a/UFZ/MSBNK-UFZ-WANA0310237762PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0310237762PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Hexadecylpyridinium CH$NAME: Cetylpyridinium CH$NAME: 1-hexadecylpyridin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA031025AF82PM.txt b/UFZ/MSBNK-UFZ-WANA031025AF82PM.txt index f665d6de17e..b6651b799f3 100644 --- a/UFZ/MSBNK-UFZ-WANA031025AF82PM.txt +++ b/UFZ/MSBNK-UFZ-WANA031025AF82PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Hexadecylpyridinium CH$NAME: Cetylpyridinium CH$NAME: 1-hexadecylpyridin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA031201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA031201AD6CPH.txt index 5f2f07168e1..c1eddd0d585 100644 --- a/UFZ/MSBNK-UFZ-WANA031201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA031201AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lauryl diethanolamide CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA031203B085PH.txt b/UFZ/MSBNK-UFZ-WANA031203B085PH.txt index 6dc908d8b51..4727a6beccf 100644 --- a/UFZ/MSBNK-UFZ-WANA031203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA031203B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lauryl diethanolamide CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA031205070APH.txt b/UFZ/MSBNK-UFZ-WANA031205070APH.txt index 41004cdb79a..f43d0c732e8 100644 --- a/UFZ/MSBNK-UFZ-WANA031205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA031205070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lauryl diethanolamide CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA031211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA031211C9CFPH.txt index b9c4bc4211c..c5f1eefb991 100644 --- a/UFZ/MSBNK-UFZ-WANA031211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA031211C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lauryl diethanolamide CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA031213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA031213D9F1PH.txt index a4d6c9f3d54..eb284958bf7 100644 --- a/UFZ/MSBNK-UFZ-WANA031213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA031213D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lauryl diethanolamide CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0312155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0312155BE0PH.txt index 467c6bfa584..76da664cbbe 100644 --- a/UFZ/MSBNK-UFZ-WANA0312155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0312155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lauryl diethanolamide CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0312213166PH.txt b/UFZ/MSBNK-UFZ-WANA0312213166PH.txt index 19b4fe2bd5d..f672076e891 100644 --- a/UFZ/MSBNK-UFZ-WANA0312213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0312213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lauryl diethanolamide CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0312237762PH.txt b/UFZ/MSBNK-UFZ-WANA0312237762PH.txt index 3dc2cfa80f1..1361d150bcb 100644 --- a/UFZ/MSBNK-UFZ-WANA0312237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0312237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lauryl diethanolamide CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA031225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA031225AF82PH.txt index 999ff86730e..518f2b65bf8 100644 --- a/UFZ/MSBNK-UFZ-WANA031225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA031225AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lauryl diethanolamide CH$NAME: N,N-bis(2-hydroxyethyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA031401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA031401AD6CPH.txt index 4d56b631387..93cdcb2c617 100644 --- a/UFZ/MSBNK-UFZ-WANA031401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA031401AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prednisolone CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA031403B085PH.txt b/UFZ/MSBNK-UFZ-WANA031403B085PH.txt index db0237a7f9f..e5715ce09bd 100644 --- a/UFZ/MSBNK-UFZ-WANA031403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA031403B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prednisolone CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA031405070APH.txt b/UFZ/MSBNK-UFZ-WANA031405070APH.txt index 52dce959deb..681af2d2aa3 100644 --- a/UFZ/MSBNK-UFZ-WANA031405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA031405070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prednisolone CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA031411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA031411C9CFPH.txt index 6f981c36ca1..e0595d9d3f8 100644 --- a/UFZ/MSBNK-UFZ-WANA031411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA031411C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prednisolone CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA031413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA031413D9F1PH.txt index ab83250ece2..9467cb9dbc2 100644 --- a/UFZ/MSBNK-UFZ-WANA031413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA031413D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prednisolone CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0314155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0314155BE0PH.txt index 51c4458b6ee..1eacc7aadcb 100644 --- a/UFZ/MSBNK-UFZ-WANA0314155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0314155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prednisolone CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0314213166PH.txt b/UFZ/MSBNK-UFZ-WANA0314213166PH.txt index 159c5c3af63..a6e6be8ad07 100644 --- a/UFZ/MSBNK-UFZ-WANA0314213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0314213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prednisolone CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0314237762PH.txt b/UFZ/MSBNK-UFZ-WANA0314237762PH.txt index 5b760afa0c0..acf1d9917ea 100644 --- a/UFZ/MSBNK-UFZ-WANA0314237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0314237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prednisolone CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA031425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA031425AF82PH.txt index 9830eb085ab..aa1426e7241 100644 --- a/UFZ/MSBNK-UFZ-WANA031425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA031425AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prednisolone CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA032001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA032001AD6CPH.txt index 988640bff94..837421bec45 100644 --- a/UFZ/MSBNK-UFZ-WANA032001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA032001AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Thiacloprid CH$NAME: CID 6011129 CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide diff --git a/UFZ/MSBNK-UFZ-WANA032003B085PH.txt b/UFZ/MSBNK-UFZ-WANA032003B085PH.txt index d46989af4e0..ceb58382b27 100644 --- a/UFZ/MSBNK-UFZ-WANA032003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA032003B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Thiacloprid CH$NAME: CID 6011129 CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide diff --git a/UFZ/MSBNK-UFZ-WANA032005070APH.txt b/UFZ/MSBNK-UFZ-WANA032005070APH.txt index f413389907e..dedfe684268 100644 --- a/UFZ/MSBNK-UFZ-WANA032005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA032005070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Thiacloprid CH$NAME: CID 6011129 CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide diff --git a/UFZ/MSBNK-UFZ-WANA032011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA032011C9CFPH.txt index df0434e2387..e517207f0fd 100644 --- a/UFZ/MSBNK-UFZ-WANA032011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA032011C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Thiacloprid CH$NAME: CID 6011129 CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide diff --git a/UFZ/MSBNK-UFZ-WANA032013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA032013D9F1PH.txt index 59535f50d06..eb4f3007601 100644 --- a/UFZ/MSBNK-UFZ-WANA032013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA032013D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Thiacloprid CH$NAME: CID 6011129 CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide diff --git a/UFZ/MSBNK-UFZ-WANA0320155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0320155BE0PH.txt index b10694cea64..5a335b6e8fc 100644 --- a/UFZ/MSBNK-UFZ-WANA0320155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0320155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Thiacloprid CH$NAME: CID 6011129 CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide diff --git a/UFZ/MSBNK-UFZ-WANA0320213166PH.txt b/UFZ/MSBNK-UFZ-WANA0320213166PH.txt index 78abc016f28..32067d547df 100644 --- a/UFZ/MSBNK-UFZ-WANA0320213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0320213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Thiacloprid CH$NAME: CID 6011129 CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide diff --git a/UFZ/MSBNK-UFZ-WANA0320237762PH.txt b/UFZ/MSBNK-UFZ-WANA0320237762PH.txt index 48980971019..1537bb013c0 100644 --- a/UFZ/MSBNK-UFZ-WANA0320237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0320237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Thiacloprid CH$NAME: CID 6011129 CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide diff --git a/UFZ/MSBNK-UFZ-WANA032025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA032025AF82PH.txt index 73fcc33a024..3c9fbe919a3 100644 --- a/UFZ/MSBNK-UFZ-WANA032025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA032025AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Thiacloprid CH$NAME: CID 6011129 CH$NAME: (E)-[3-[(6-chloropyridin-3-yl)methyl]-1,3-thiazolidin-2-ylidene]cyanamide diff --git a/UFZ/MSBNK-UFZ-WANA032101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA032101AD6CPH.txt index 67be6f74c99..418bac27688 100644 --- a/UFZ/MSBNK-UFZ-WANA032101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA032101AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tri(butoxyethyl)phosphate CH$NAME: tris(2-butoxyethyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA032103B085PH.txt b/UFZ/MSBNK-UFZ-WANA032103B085PH.txt index c0f2d5a1e6a..01d1281b19d 100644 --- a/UFZ/MSBNK-UFZ-WANA032103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA032103B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tri(butoxyethyl)phosphate CH$NAME: tris(2-butoxyethyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA032105070APH.txt b/UFZ/MSBNK-UFZ-WANA032105070APH.txt index 75841c066a9..f0d1b344425 100644 --- a/UFZ/MSBNK-UFZ-WANA032105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA032105070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tri(butoxyethyl)phosphate CH$NAME: tris(2-butoxyethyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA032111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA032111C9CFPH.txt index 024df3dfcb8..f22ee705f30 100644 --- a/UFZ/MSBNK-UFZ-WANA032111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA032111C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tri(butoxyethyl)phosphate CH$NAME: tris(2-butoxyethyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA032113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA032113D9F1PH.txt index 89da3791aed..ccee1597648 100644 --- a/UFZ/MSBNK-UFZ-WANA032113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA032113D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tri(butoxyethyl)phosphate CH$NAME: tris(2-butoxyethyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0321155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0321155BE0PH.txt index fae93d82902..7efd8bf0f9e 100644 --- a/UFZ/MSBNK-UFZ-WANA0321155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0321155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tri(butoxyethyl)phosphate CH$NAME: tris(2-butoxyethyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0321213166PH.txt b/UFZ/MSBNK-UFZ-WANA0321213166PH.txt index c20a99aa907..1a9f1b241db 100644 --- a/UFZ/MSBNK-UFZ-WANA0321213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0321213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tri(butoxyethyl)phosphate CH$NAME: tris(2-butoxyethyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0321237762PH.txt b/UFZ/MSBNK-UFZ-WANA0321237762PH.txt index b5160567059..fd54b10837e 100644 --- a/UFZ/MSBNK-UFZ-WANA0321237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0321237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tri(butoxyethyl)phosphate CH$NAME: tris(2-butoxyethyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA032125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA032125AF82PH.txt index f4baf39d9ed..24dd81abcbe 100644 --- a/UFZ/MSBNK-UFZ-WANA032125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA032125AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tri(butoxyethyl)phosphate CH$NAME: tris(2-butoxyethyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA032301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA032301AD6CPH.txt index 4a3188d5a49..25c9a295c48 100644 --- a/UFZ/MSBNK-UFZ-WANA032301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA032301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tri-isobutylphosphate CH$NAME: Triisobutyl phosphate CH$NAME: tris(2-methylpropyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA032303B085PH.txt b/UFZ/MSBNK-UFZ-WANA032303B085PH.txt index d1a9a6aa60c..920546e4751 100644 --- a/UFZ/MSBNK-UFZ-WANA032303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA032303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tri-isobutylphosphate CH$NAME: Triisobutyl phosphate CH$NAME: tris(2-methylpropyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA032305070APH.txt b/UFZ/MSBNK-UFZ-WANA032305070APH.txt index 952ae1f9d7a..b0c5167d698 100644 --- a/UFZ/MSBNK-UFZ-WANA032305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA032305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tri-isobutylphosphate CH$NAME: Triisobutyl phosphate CH$NAME: tris(2-methylpropyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA032311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA032311C9CFPH.txt index 58be0288d28..1fd96af0c30 100644 --- a/UFZ/MSBNK-UFZ-WANA032311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA032311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tri-isobutylphosphate CH$NAME: Triisobutyl phosphate CH$NAME: tris(2-methylpropyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA032313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA032313D9F1PH.txt index 18f267f3d47..a40a36a1da9 100644 --- a/UFZ/MSBNK-UFZ-WANA032313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA032313D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tri-isobutylphosphate CH$NAME: Triisobutyl phosphate CH$NAME: tris(2-methylpropyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0323155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0323155BE0PH.txt index edd51a3aa3b..559c555b9d0 100644 --- a/UFZ/MSBNK-UFZ-WANA0323155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0323155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tri-isobutylphosphate CH$NAME: Triisobutyl phosphate CH$NAME: tris(2-methylpropyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0323213166PH.txt b/UFZ/MSBNK-UFZ-WANA0323213166PH.txt index b3bcc83eba5..90e790f3c83 100644 --- a/UFZ/MSBNK-UFZ-WANA0323213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0323213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tri-isobutylphosphate CH$NAME: Triisobutyl phosphate CH$NAME: tris(2-methylpropyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0323237762PH.txt b/UFZ/MSBNK-UFZ-WANA0323237762PH.txt index 268087d331e..cf73f18a1c5 100644 --- a/UFZ/MSBNK-UFZ-WANA0323237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0323237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tri-isobutylphosphate CH$NAME: Triisobutyl phosphate CH$NAME: tris(2-methylpropyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA032325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA032325AF82PH.txt index e46554cd646..80b18e86bb6 100644 --- a/UFZ/MSBNK-UFZ-WANA032325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA032325AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tri-isobutylphosphate CH$NAME: Triisobutyl phosphate CH$NAME: tris(2-methylpropyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA032701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA032701AD6CPH.txt index 9d9767d8a10..050d3906afd 100644 --- a/UFZ/MSBNK-UFZ-WANA032701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA032701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tris(1-chloro-2-propyl)phosphate CH$NAME: Tris(1-chloro-2-propyl) phosphate CH$NAME: tris(1-chloropropan-2-yl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA032703B085PH.txt b/UFZ/MSBNK-UFZ-WANA032703B085PH.txt index 4654905cace..01942a03d2e 100644 --- a/UFZ/MSBNK-UFZ-WANA032703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA032703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tris(1-chloro-2-propyl)phosphate CH$NAME: Tris(1-chloro-2-propyl) phosphate CH$NAME: tris(1-chloropropan-2-yl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA032705070APH.txt b/UFZ/MSBNK-UFZ-WANA032705070APH.txt index e2cb1ff5343..6f074823295 100644 --- a/UFZ/MSBNK-UFZ-WANA032705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA032705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tris(1-chloro-2-propyl)phosphate CH$NAME: Tris(1-chloro-2-propyl) phosphate CH$NAME: tris(1-chloropropan-2-yl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA032711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA032711C9CFPH.txt index 77f0208aa33..a930ae2a6df 100644 --- a/UFZ/MSBNK-UFZ-WANA032711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA032711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tris(1-chloro-2-propyl)phosphate CH$NAME: Tris(1-chloro-2-propyl) phosphate CH$NAME: tris(1-chloropropan-2-yl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA032713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA032713D9F1PH.txt index 1eee44a08a5..0d5337318dd 100644 --- a/UFZ/MSBNK-UFZ-WANA032713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA032713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tris(1-chloro-2-propyl)phosphate CH$NAME: Tris(1-chloro-2-propyl) phosphate CH$NAME: tris(1-chloropropan-2-yl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0327155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0327155BE0PH.txt index ab8e0fdb60c..70d379a03e1 100644 --- a/UFZ/MSBNK-UFZ-WANA0327155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0327155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tris(1-chloro-2-propyl)phosphate CH$NAME: Tris(1-chloro-2-propyl) phosphate CH$NAME: tris(1-chloropropan-2-yl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0327213166PH.txt b/UFZ/MSBNK-UFZ-WANA0327213166PH.txt index 4518ac654b3..589a878215b 100644 --- a/UFZ/MSBNK-UFZ-WANA0327213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0327213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tris(1-chloro-2-propyl)phosphate CH$NAME: Tris(1-chloro-2-propyl) phosphate CH$NAME: tris(1-chloropropan-2-yl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0327237762PH.txt b/UFZ/MSBNK-UFZ-WANA0327237762PH.txt index 43925fe0a47..21a211b1651 100644 --- a/UFZ/MSBNK-UFZ-WANA0327237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0327237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tris(1-chloro-2-propyl)phosphate CH$NAME: Tris(1-chloro-2-propyl) phosphate CH$NAME: tris(1-chloropropan-2-yl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA032725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA032725AF82PH.txt index d6edc362872..dac4a9f8bb4 100644 --- a/UFZ/MSBNK-UFZ-WANA032725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA032725AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tris(1-chloro-2-propyl)phosphate CH$NAME: Tris(1-chloro-2-propyl) phosphate CH$NAME: tris(1-chloropropan-2-yl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA033411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA033411C9CFPH.txt index dc4e1ae4568..7344a924165 100644 --- a/UFZ/MSBNK-UFZ-WANA033411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA033411C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lauric isopropanolamide CH$NAME: N-(2-hydroxypropyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA033413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA033413D9F1PH.txt index 12c8d488d1f..bbfac9dd0b1 100644 --- a/UFZ/MSBNK-UFZ-WANA033413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA033413D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lauric isopropanolamide CH$NAME: N-(2-hydroxypropyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0334155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0334155BE0PH.txt index f495011b37d..e0594fb0893 100644 --- a/UFZ/MSBNK-UFZ-WANA0334155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0334155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lauric isopropanolamide CH$NAME: N-(2-hydroxypropyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0334213166PH.txt b/UFZ/MSBNK-UFZ-WANA0334213166PH.txt index b7859258036..309c43c0e67 100644 --- a/UFZ/MSBNK-UFZ-WANA0334213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0334213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lauric isopropanolamide CH$NAME: N-(2-hydroxypropyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0334237762PH.txt b/UFZ/MSBNK-UFZ-WANA0334237762PH.txt index 99fe77fd8b5..5fdd8c3bbb8 100644 --- a/UFZ/MSBNK-UFZ-WANA0334237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0334237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lauric isopropanolamide CH$NAME: N-(2-hydroxypropyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA033425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA033425AF82PH.txt index b9e3bfd1360..944a008eb57 100644 --- a/UFZ/MSBNK-UFZ-WANA033425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA033425AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lauric isopropanolamide CH$NAME: N-(2-hydroxypropyl)dodecanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA033811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA033811C9CFPH.txt index f75a8cb1033..2c6e8700989 100644 --- a/UFZ/MSBNK-UFZ-WANA033811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA033811C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pindolol CH$NAME: 1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA033813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA033813D9F1PH.txt index ba01843bb6b..217e377d500 100644 --- a/UFZ/MSBNK-UFZ-WANA033813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA033813D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pindolol CH$NAME: 1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0338155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0338155BE0PH.txt index d7091768473..ab5c12d2a79 100644 --- a/UFZ/MSBNK-UFZ-WANA0338155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0338155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pindolol CH$NAME: 1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0338213166PH.txt b/UFZ/MSBNK-UFZ-WANA0338213166PH.txt index ce14bd15ae8..df1db8b9733 100644 --- a/UFZ/MSBNK-UFZ-WANA0338213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0338213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pindolol CH$NAME: 1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0338237762PH.txt b/UFZ/MSBNK-UFZ-WANA0338237762PH.txt index f2bc14d92ae..4bfab85df16 100644 --- a/UFZ/MSBNK-UFZ-WANA0338237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0338237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pindolol CH$NAME: 1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA033825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA033825AF82PH.txt index 6e8fd8b6150..c61116a95c6 100644 --- a/UFZ/MSBNK-UFZ-WANA033825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA033825AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pindolol CH$NAME: 1-(1H-indol-4-yloxy)-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA034301AD6CPH.txt index f9de6baac98..54d0f1840df 100644 --- a/UFZ/MSBNK-UFZ-WANA034301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA034301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Chloroxuron CH$NAME: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034303B085PH.txt b/UFZ/MSBNK-UFZ-WANA034303B085PH.txt index c4dcfa8baac..12ae46a485c 100644 --- a/UFZ/MSBNK-UFZ-WANA034303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA034303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Chloroxuron CH$NAME: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034305070APH.txt b/UFZ/MSBNK-UFZ-WANA034305070APH.txt index 58020273ffa..35c94f67aaf 100644 --- a/UFZ/MSBNK-UFZ-WANA034305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA034305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Chloroxuron CH$NAME: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0343213166PH.txt b/UFZ/MSBNK-UFZ-WANA0343213166PH.txt index d017c791de4..1a1a26ccd80 100644 --- a/UFZ/MSBNK-UFZ-WANA0343213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0343213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Chloroxuron CH$NAME: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0343237762PH.txt b/UFZ/MSBNK-UFZ-WANA0343237762PH.txt index 31fbba9a747..8488373d7ce 100644 --- a/UFZ/MSBNK-UFZ-WANA0343237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0343237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Chloroxuron CH$NAME: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA034325AF82PH.txt index 319cbc1662d..fe844294b4b 100644 --- a/UFZ/MSBNK-UFZ-WANA034325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA034325AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Chloroxuron CH$NAME: 3-[4-(4-chlorophenoxy)phenyl]-1,1-dimethylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA034801AD6CPH.txt index a69be73f4b3..f930ea68fbe 100644 --- a/UFZ/MSBNK-UFZ-WANA034801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA034801AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lenacil CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034803B085PH.txt b/UFZ/MSBNK-UFZ-WANA034803B085PH.txt index 3ca1c2e8b99..b6a9530679a 100644 --- a/UFZ/MSBNK-UFZ-WANA034803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA034803B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lenacil CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034805070APH.txt b/UFZ/MSBNK-UFZ-WANA034805070APH.txt index 1e237cbd612..f08f7694b62 100644 --- a/UFZ/MSBNK-UFZ-WANA034805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA034805070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lenacil CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA034811C9CFPH.txt index 12702a4e2c9..f406842a4ca 100644 --- a/UFZ/MSBNK-UFZ-WANA034811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA034811C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lenacil CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA034813D9F1PH.txt index 94de3cf1560..8eb3e612cc7 100644 --- a/UFZ/MSBNK-UFZ-WANA034813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA034813D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lenacil CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0348155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0348155BE0PH.txt index fd996ae1a85..15cceeaca0e 100644 --- a/UFZ/MSBNK-UFZ-WANA0348155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0348155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lenacil CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0348213166PH.txt b/UFZ/MSBNK-UFZ-WANA0348213166PH.txt index ea928ebd357..5f6c423b573 100644 --- a/UFZ/MSBNK-UFZ-WANA0348213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0348213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lenacil CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0348237762PH.txt b/UFZ/MSBNK-UFZ-WANA0348237762PH.txt index d053d240e88..83f8da70e52 100644 --- a/UFZ/MSBNK-UFZ-WANA0348237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0348237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lenacil CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA034825AF82PH.txt index e5e86403bf5..090cead18ca 100644 --- a/UFZ/MSBNK-UFZ-WANA034825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA034825AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lenacil CH$NAME: 3-cyclohexyl-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA034901AD6CPH.txt index b57099b4059..a32042f8e53 100644 --- a/UFZ/MSBNK-UFZ-WANA034901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA034901AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ametryn CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034903B085PH.txt b/UFZ/MSBNK-UFZ-WANA034903B085PH.txt index 777fe87bc6a..2172361652d 100644 --- a/UFZ/MSBNK-UFZ-WANA034903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA034903B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ametryn CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034905070APH.txt b/UFZ/MSBNK-UFZ-WANA034905070APH.txt index 3267054083d..8465218a014 100644 --- a/UFZ/MSBNK-UFZ-WANA034905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA034905070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ametryn CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA034911C9CFPH.txt index 54f6659a729..3d4d2bd239b 100644 --- a/UFZ/MSBNK-UFZ-WANA034911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA034911C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ametryn CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA034913D9F1PH.txt index cb9f09a5134..740f81667c2 100644 --- a/UFZ/MSBNK-UFZ-WANA034913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA034913D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ametryn CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0349155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0349155BE0PH.txt index 90b93e07f2f..d651b84e7a5 100644 --- a/UFZ/MSBNK-UFZ-WANA0349155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0349155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ametryn CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0349213166PH.txt b/UFZ/MSBNK-UFZ-WANA0349213166PH.txt index 16b99aa1d53..85d7263506d 100644 --- a/UFZ/MSBNK-UFZ-WANA0349213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0349213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ametryn CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0349237762PH.txt b/UFZ/MSBNK-UFZ-WANA0349237762PH.txt index 42bb951f35c..345f935cef7 100644 --- a/UFZ/MSBNK-UFZ-WANA0349237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0349237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ametryn CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA034925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA034925AF82PH.txt index 795fb4b33a4..5655d0323e4 100644 --- a/UFZ/MSBNK-UFZ-WANA034925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA034925AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ametryn CH$NAME: 4-N-ethyl-6-methylsulfanyl-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA036211C9CFPH.txt index b3e7ef063ce..576e86bf379 100644 --- a/UFZ/MSBNK-UFZ-WANA036211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA036211C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ambrettolide CH$NAME: (8Z)-1-oxacycloheptadec-8-en-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA036213D9F1PH.txt index adc5198a127..d5c08200420 100644 --- a/UFZ/MSBNK-UFZ-WANA036213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA036213D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ambrettolide CH$NAME: (8Z)-1-oxacycloheptadec-8-en-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0362155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0362155BE0PH.txt index 7e311887807..cca1de0a47b 100644 --- a/UFZ/MSBNK-UFZ-WANA0362155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0362155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ambrettolide CH$NAME: (8Z)-1-oxacycloheptadec-8-en-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA036301AD6CPH.txt index f4add2ef1c9..dc6dccce659 100644 --- a/UFZ/MSBNK-UFZ-WANA036301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA036301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol CH$NAME: CID 17777 CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA036303B085PH.txt b/UFZ/MSBNK-UFZ-WANA036303B085PH.txt index 92f3ecfd7d8..d7d5952f134 100644 --- a/UFZ/MSBNK-UFZ-WANA036303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA036303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol CH$NAME: CID 17777 CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA036305070APH.txt b/UFZ/MSBNK-UFZ-WANA036305070APH.txt index caf538376e2..2a1f957b49a 100644 --- a/UFZ/MSBNK-UFZ-WANA036305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA036305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol CH$NAME: CID 17777 CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA036311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA036311C9CFPH.txt index b7535a9b834..197cead7324 100644 --- a/UFZ/MSBNK-UFZ-WANA036311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA036311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol CH$NAME: CID 17777 CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA036313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA036313D9F1PH.txt index 5f606a4a45c..f8cf9267bec 100644 --- a/UFZ/MSBNK-UFZ-WANA036313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA036313D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol CH$NAME: CID 17777 CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA0363155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0363155BE0PH.txt index c41fbd0ebc6..b19f0c69031 100644 --- a/UFZ/MSBNK-UFZ-WANA0363155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0363155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol CH$NAME: CID 17777 CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA0363213166PH.txt b/UFZ/MSBNK-UFZ-WANA0363213166PH.txt index d95eb7fc96b..68e6b21d00d 100644 --- a/UFZ/MSBNK-UFZ-WANA0363213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0363213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol CH$NAME: CID 17777 CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA0363237762PH.txt b/UFZ/MSBNK-UFZ-WANA0363237762PH.txt index 8c768318e4c..d6b2dcdf241 100644 --- a/UFZ/MSBNK-UFZ-WANA0363237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0363237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol CH$NAME: CID 17777 CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA036325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA036325AF82PH.txt index b9b45c5c01e..48bb25fe093 100644 --- a/UFZ/MSBNK-UFZ-WANA036325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA036325AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Isopropyl-6-methyl-pyrimidin-4-ol CH$NAME: CID 17777 CH$NAME: 6-methyl-2-propan-2-yl-1H-pyrimidin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA036701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA036701AD6CPH.txt index 2b045c3f8ab..223a285e563 100644 --- a/UFZ/MSBNK-UFZ-WANA036701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA036701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diphenylphosphate CH$NAME: Diphenyl phosphate CH$NAME: diphenyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA036703B085PH.txt b/UFZ/MSBNK-UFZ-WANA036703B085PH.txt index 89c59e1e52e..931f5cde9bd 100644 --- a/UFZ/MSBNK-UFZ-WANA036703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA036703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diphenylphosphate CH$NAME: Diphenyl phosphate CH$NAME: diphenyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA036705070APH.txt b/UFZ/MSBNK-UFZ-WANA036705070APH.txt index 86a5a27f707..fedb56b0d6d 100644 --- a/UFZ/MSBNK-UFZ-WANA036705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA036705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diphenylphosphate CH$NAME: Diphenyl phosphate CH$NAME: diphenyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA036711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA036711C9CFPH.txt index 0aec8fb4488..26e1e8c0d2a 100644 --- a/UFZ/MSBNK-UFZ-WANA036711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA036711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diphenylphosphate CH$NAME: Diphenyl phosphate CH$NAME: diphenyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA036713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA036713D9F1PH.txt index e43fe1c8610..35671a41298 100644 --- a/UFZ/MSBNK-UFZ-WANA036713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA036713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diphenylphosphate CH$NAME: Diphenyl phosphate CH$NAME: diphenyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0367155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0367155BE0PH.txt index 3173623bdf5..b38de4ec99f 100644 --- a/UFZ/MSBNK-UFZ-WANA0367155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0367155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diphenylphosphate CH$NAME: Diphenyl phosphate CH$NAME: diphenyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0367213166PH.txt b/UFZ/MSBNK-UFZ-WANA0367213166PH.txt index d2abe4cc138..c82371bdc9c 100644 --- a/UFZ/MSBNK-UFZ-WANA0367213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0367213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diphenylphosphate CH$NAME: Diphenyl phosphate CH$NAME: diphenyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0367237762PH.txt b/UFZ/MSBNK-UFZ-WANA0367237762PH.txt index 5ff96c76402..d50be21d55a 100644 --- a/UFZ/MSBNK-UFZ-WANA0367237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0367237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diphenylphosphate CH$NAME: Diphenyl phosphate CH$NAME: diphenyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA036725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA036725AF82PH.txt index 797536a7915..a005287f4d8 100644 --- a/UFZ/MSBNK-UFZ-WANA036725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA036725AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diphenylphosphate CH$NAME: Diphenyl phosphate CH$NAME: diphenyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA036801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA036801AD6CPH.txt index 31510fcaf61..ac612d8285a 100644 --- a/UFZ/MSBNK-UFZ-WANA036801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA036801AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Ethyl-o-toluenesulfonamide CH$NAME: N-ethyl-2-methylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036803B085PH.txt b/UFZ/MSBNK-UFZ-WANA036803B085PH.txt index 1e0471f7aaf..df2411d3939 100644 --- a/UFZ/MSBNK-UFZ-WANA036803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA036803B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Ethyl-o-toluenesulfonamide CH$NAME: N-ethyl-2-methylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036805070APH.txt b/UFZ/MSBNK-UFZ-WANA036805070APH.txt index 8983dc876ad..ffcfe30176f 100644 --- a/UFZ/MSBNK-UFZ-WANA036805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA036805070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Ethyl-o-toluenesulfonamide CH$NAME: N-ethyl-2-methylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA036811C9CFPH.txt index f1762575b24..6765c22c021 100644 --- a/UFZ/MSBNK-UFZ-WANA036811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA036811C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Ethyl-o-toluenesulfonamide CH$NAME: N-ethyl-2-methylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA036813D9F1PH.txt index b81a5ae3592..48da45455ff 100644 --- a/UFZ/MSBNK-UFZ-WANA036813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA036813D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Ethyl-o-toluenesulfonamide CH$NAME: N-ethyl-2-methylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0368155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0368155BE0PH.txt index 76662100b80..54ac3c21379 100644 --- a/UFZ/MSBNK-UFZ-WANA0368155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0368155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Ethyl-o-toluenesulfonamide CH$NAME: N-ethyl-2-methylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0368213166PH.txt b/UFZ/MSBNK-UFZ-WANA0368213166PH.txt index fb2550f6287..b41605b050b 100644 --- a/UFZ/MSBNK-UFZ-WANA0368213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0368213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Ethyl-o-toluenesulfonamide CH$NAME: N-ethyl-2-methylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0368237762PH.txt b/UFZ/MSBNK-UFZ-WANA0368237762PH.txt index f8879f877e2..c3d3ee455e5 100644 --- a/UFZ/MSBNK-UFZ-WANA0368237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0368237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Ethyl-o-toluenesulfonamide CH$NAME: N-ethyl-2-methylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA036825AF82PH.txt index 005f268d653..ce2e4a06caf 100644 --- a/UFZ/MSBNK-UFZ-WANA036825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA036825AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Ethyl-o-toluenesulfonamide CH$NAME: N-ethyl-2-methylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA036901AD6CPH.txt index 24bc84ad34a..b9e784ad277 100644 --- a/UFZ/MSBNK-UFZ-WANA036901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA036901AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-(Methylthio)benzothiazole CH$NAME: 2-methylsulfanyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036903B085PH.txt b/UFZ/MSBNK-UFZ-WANA036903B085PH.txt index 6adea4d40e4..670a09e7d6e 100644 --- a/UFZ/MSBNK-UFZ-WANA036903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA036903B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-(Methylthio)benzothiazole CH$NAME: 2-methylsulfanyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036905070APH.txt b/UFZ/MSBNK-UFZ-WANA036905070APH.txt index 36f5b2470bf..340b75082d8 100644 --- a/UFZ/MSBNK-UFZ-WANA036905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA036905070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-(Methylthio)benzothiazole CH$NAME: 2-methylsulfanyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA036911C9CFPH.txt index 11d4f1dbc8a..b64b788e322 100644 --- a/UFZ/MSBNK-UFZ-WANA036911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA036911C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-(Methylthio)benzothiazole CH$NAME: 2-methylsulfanyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA036913D9F1PH.txt index 40265d3d2a7..7e2a81079b8 100644 --- a/UFZ/MSBNK-UFZ-WANA036913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA036913D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-(Methylthio)benzothiazole CH$NAME: 2-methylsulfanyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0369155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0369155BE0PH.txt index d60dd7a7207..73adeeee198 100644 --- a/UFZ/MSBNK-UFZ-WANA0369155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0369155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-(Methylthio)benzothiazole CH$NAME: 2-methylsulfanyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0369213166PH.txt b/UFZ/MSBNK-UFZ-WANA0369213166PH.txt index 1c6d8e7e51a..a91e6df0a84 100644 --- a/UFZ/MSBNK-UFZ-WANA0369213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0369213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-(Methylthio)benzothiazole CH$NAME: 2-methylsulfanyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0369237762PH.txt b/UFZ/MSBNK-UFZ-WANA0369237762PH.txt index d5fb1e68570..01bce689af6 100644 --- a/UFZ/MSBNK-UFZ-WANA0369237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0369237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-(Methylthio)benzothiazole CH$NAME: 2-methylsulfanyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA036925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA036925AF82PH.txt index 19b58f9d5ad..2c34ff88e4d 100644 --- a/UFZ/MSBNK-UFZ-WANA036925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA036925AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-(Methylthio)benzothiazole CH$NAME: 2-methylsulfanyl-1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA037401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA037401AD6CPH.txt index f873c8c7bf0..33c3844866e 100644 --- a/UFZ/MSBNK-UFZ-WANA037401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA037401AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methylchloroisothiazolinone CH$NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one CH$NAME: 5-chloro-2-methyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA037403B085PH.txt b/UFZ/MSBNK-UFZ-WANA037403B085PH.txt index c7d585a6676..e154ee8a08f 100644 --- a/UFZ/MSBNK-UFZ-WANA037403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA037403B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methylchloroisothiazolinone CH$NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one CH$NAME: 5-chloro-2-methyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA037405070APH.txt b/UFZ/MSBNK-UFZ-WANA037405070APH.txt index 32feef7f96a..76b1f40759a 100644 --- a/UFZ/MSBNK-UFZ-WANA037405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA037405070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methylchloroisothiazolinone CH$NAME: 5-Chloro-2-methyl-4-isothiazolin-3-one CH$NAME: 5-chloro-2-methyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA037801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA037801AD6CPH.txt index 8064051433c..29b62799771 100644 --- a/UFZ/MSBNK-UFZ-WANA037801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA037801AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Aniline Yellow CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H11N3 diff --git a/UFZ/MSBNK-UFZ-WANA037803B085PH.txt b/UFZ/MSBNK-UFZ-WANA037803B085PH.txt index 6146e8a632e..7f38b5de193 100644 --- a/UFZ/MSBNK-UFZ-WANA037803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA037803B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Aniline Yellow CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H11N3 diff --git a/UFZ/MSBNK-UFZ-WANA037805070APH.txt b/UFZ/MSBNK-UFZ-WANA037805070APH.txt index c9eb02beba9..667bfa4a812 100644 --- a/UFZ/MSBNK-UFZ-WANA037805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA037805070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Aniline Yellow CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H11N3 diff --git a/UFZ/MSBNK-UFZ-WANA0379213166PH.txt b/UFZ/MSBNK-UFZ-WANA0379213166PH.txt index d433090fd0d..8b8a250ca41 100644 --- a/UFZ/MSBNK-UFZ-WANA0379213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0379213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4,4`-Methylene-bis(2-methyl aniline) CH$NAME: 4,4`-Methylenebis(2-methylaniline) CH$NAME: 4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline diff --git a/UFZ/MSBNK-UFZ-WANA0379237762PH.txt b/UFZ/MSBNK-UFZ-WANA0379237762PH.txt index e5824ad303f..8aa63f101c5 100644 --- a/UFZ/MSBNK-UFZ-WANA0379237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0379237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4,4`-Methylene-bis(2-methyl aniline) CH$NAME: 4,4`-Methylenebis(2-methylaniline) CH$NAME: 4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline diff --git a/UFZ/MSBNK-UFZ-WANA037925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA037925AF82PH.txt index 606f7dee7cf..30024fc82fb 100644 --- a/UFZ/MSBNK-UFZ-WANA037925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA037925AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4,4`-Methylene-bis(2-methyl aniline) CH$NAME: 4,4`-Methylenebis(2-methylaniline) CH$NAME: 4-[(4-amino-3-methylphenyl)methyl]-2-methylaniline diff --git a/UFZ/MSBNK-UFZ-WANA038001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA038001AD6CPH.txt index 0507c8f3441..ecd3d0e35d9 100644 --- a/UFZ/MSBNK-UFZ-WANA038001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA038001AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4,4`-Thiodianiline CH$NAME: 4-(4-aminophenyl)sulfanylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA038003B085PH.txt b/UFZ/MSBNK-UFZ-WANA038003B085PH.txt index 34d7db95cc1..4eedb57cc59 100644 --- a/UFZ/MSBNK-UFZ-WANA038003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA038003B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4,4`-Thiodianiline CH$NAME: 4-(4-aminophenyl)sulfanylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA038005070APH.txt b/UFZ/MSBNK-UFZ-WANA038005070APH.txt index 137cd91a052..4bb9e578f7d 100644 --- a/UFZ/MSBNK-UFZ-WANA038005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA038005070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4,4`-Thiodianiline CH$NAME: 4-(4-aminophenyl)sulfanylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA038011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA038011C9CFPH.txt index d6936bdef65..6238f222b75 100644 --- a/UFZ/MSBNK-UFZ-WANA038011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA038011C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4,4`-Thiodianiline CH$NAME: 4-(4-aminophenyl)sulfanylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA038013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA038013D9F1PH.txt index 315efd05bcd..cf5c29405d8 100644 --- a/UFZ/MSBNK-UFZ-WANA038013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA038013D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4,4`-Thiodianiline CH$NAME: 4-(4-aminophenyl)sulfanylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0380155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0380155BE0PH.txt index dbe90d6e14d..12d876e691a 100644 --- a/UFZ/MSBNK-UFZ-WANA0380155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0380155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4,4`-Thiodianiline CH$NAME: 4-(4-aminophenyl)sulfanylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0380213166PH.txt b/UFZ/MSBNK-UFZ-WANA0380213166PH.txt index 9c94b3c1eac..e195252d10d 100644 --- a/UFZ/MSBNK-UFZ-WANA0380213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0380213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4,4`-Thiodianiline CH$NAME: 4-(4-aminophenyl)sulfanylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0380237762PH.txt b/UFZ/MSBNK-UFZ-WANA0380237762PH.txt index 640079a602b..800de647b52 100644 --- a/UFZ/MSBNK-UFZ-WANA0380237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0380237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4,4`-Thiodianiline CH$NAME: 4-(4-aminophenyl)sulfanylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA038025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA038025AF82PH.txt index c2ecb006132..f6ef46f10eb 100644 --- a/UFZ/MSBNK-UFZ-WANA038025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA038025AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4,4`-Thiodianiline CH$NAME: 4-(4-aminophenyl)sulfanylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA040101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA040101AD6CPH.txt index b50bbb98fed..ba97bb6d3b2 100644 --- a/UFZ/MSBNK-UFZ-WANA040101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA040101AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Michler`s ketone CH$NAME: bis[4-(dimethylamino)phenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA040103B085PH.txt b/UFZ/MSBNK-UFZ-WANA040103B085PH.txt index 74e136399af..9a259296ffa 100644 --- a/UFZ/MSBNK-UFZ-WANA040103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA040103B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Michler`s ketone CH$NAME: bis[4-(dimethylamino)phenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA040103B085PM.txt b/UFZ/MSBNK-UFZ-WANA040103B085PM.txt index 23092aeb3b0..65d378d5fda 100644 --- a/UFZ/MSBNK-UFZ-WANA040103B085PM.txt +++ b/UFZ/MSBNK-UFZ-WANA040103B085PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Michler`s ketone CH$NAME: bis[4-(dimethylamino)phenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA040105070APH.txt b/UFZ/MSBNK-UFZ-WANA040105070APH.txt index f8a01c95fa0..ca7ffba82b1 100644 --- a/UFZ/MSBNK-UFZ-WANA040105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA040105070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Michler`s ketone CH$NAME: bis[4-(dimethylamino)phenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA040105070APM.txt b/UFZ/MSBNK-UFZ-WANA040105070APM.txt index 8262fb8030e..bff6a5f6198 100644 --- a/UFZ/MSBNK-UFZ-WANA040105070APM.txt +++ b/UFZ/MSBNK-UFZ-WANA040105070APM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Michler`s ketone CH$NAME: bis[4-(dimethylamino)phenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA040111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA040111C9CFPH.txt index aa3fcd87b1e..ee2f096dcdb 100644 --- a/UFZ/MSBNK-UFZ-WANA040111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA040111C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Michler`s ketone CH$NAME: bis[4-(dimethylamino)phenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA040113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA040113D9F1PH.txt index bea337b5e02..6af936e8dab 100644 --- a/UFZ/MSBNK-UFZ-WANA040113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA040113D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Michler`s ketone CH$NAME: bis[4-(dimethylamino)phenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0401155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0401155BE0PH.txt index 6cf5b98cf24..9e685a11b1c 100644 --- a/UFZ/MSBNK-UFZ-WANA0401155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0401155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Michler`s ketone CH$NAME: bis[4-(dimethylamino)phenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0401213166PH.txt b/UFZ/MSBNK-UFZ-WANA0401213166PH.txt index e239c0f1fa2..7b7a053d59a 100644 --- a/UFZ/MSBNK-UFZ-WANA0401213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0401213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Michler`s ketone CH$NAME: bis[4-(dimethylamino)phenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0401237762PH.txt b/UFZ/MSBNK-UFZ-WANA0401237762PH.txt index fc7b2e1d792..bb841f773a9 100644 --- a/UFZ/MSBNK-UFZ-WANA0401237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0401237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Michler`s ketone CH$NAME: bis[4-(dimethylamino)phenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA040125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA040125AF82PH.txt index bc2a6e462a6..4d67e0b6306 100644 --- a/UFZ/MSBNK-UFZ-WANA040125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA040125AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Michler`s ketone CH$NAME: bis[4-(dimethylamino)phenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA042101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA042101AD6CPH.txt index d9e8be5d10b..3e9a6cf4938 100644 --- a/UFZ/MSBNK-UFZ-WANA042101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA042101AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzothiazole CH$NAME: 1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA042103B085PH.txt b/UFZ/MSBNK-UFZ-WANA042103B085PH.txt index 688f8e372b5..1e2cee8251d 100644 --- a/UFZ/MSBNK-UFZ-WANA042103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA042103B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzothiazole CH$NAME: 1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA042105070APH.txt b/UFZ/MSBNK-UFZ-WANA042105070APH.txt index 0d2ca1f4f74..60b3c878834 100644 --- a/UFZ/MSBNK-UFZ-WANA042105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA042105070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzothiazole CH$NAME: 1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA042111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA042111C9CFPH.txt index 84091f24d0e..ced9884de85 100644 --- a/UFZ/MSBNK-UFZ-WANA042111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA042111C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzothiazole CH$NAME: 1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA042113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA042113D9F1PH.txt index 7489332670f..fbaa2cc248b 100644 --- a/UFZ/MSBNK-UFZ-WANA042113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA042113D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzothiazole CH$NAME: 1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0421155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0421155BE0PH.txt index aa522113d4c..8e776cebb88 100644 --- a/UFZ/MSBNK-UFZ-WANA0421155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0421155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzothiazole CH$NAME: 1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0421213166PH.txt b/UFZ/MSBNK-UFZ-WANA0421213166PH.txt index 7e0a28bfc65..86f9c794074 100644 --- a/UFZ/MSBNK-UFZ-WANA0421213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0421213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzothiazole CH$NAME: 1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0421237762PH.txt b/UFZ/MSBNK-UFZ-WANA0421237762PH.txt index e30651e79dd..9f3f5c86666 100644 --- a/UFZ/MSBNK-UFZ-WANA0421237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0421237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzothiazole CH$NAME: 1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA042125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA042125AF82PH.txt index a1f4a9589b8..d1169bb0f27 100644 --- a/UFZ/MSBNK-UFZ-WANA042125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA042125AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzothiazole CH$NAME: 1,3-benzothiazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA042601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA042601AD6CPH.txt index 689551e6f00..52db26899f9 100644 --- a/UFZ/MSBNK-UFZ-WANA042601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA042601AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2,6-Dichlorobenzamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H5Cl2NO diff --git a/UFZ/MSBNK-UFZ-WANA042603B085PH.txt b/UFZ/MSBNK-UFZ-WANA042603B085PH.txt index 22ac1be4215..12e87682dad 100644 --- a/UFZ/MSBNK-UFZ-WANA042603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA042603B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2,6-Dichlorobenzamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H5Cl2NO diff --git a/UFZ/MSBNK-UFZ-WANA042605070APH.txt b/UFZ/MSBNK-UFZ-WANA042605070APH.txt index 4261069d7e3..91d8ddaafcc 100644 --- a/UFZ/MSBNK-UFZ-WANA042605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA042605070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2,6-Dichlorobenzamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H5Cl2NO diff --git a/UFZ/MSBNK-UFZ-WANA042611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA042611C9CFPH.txt index 554428fa5ab..ab664777020 100644 --- a/UFZ/MSBNK-UFZ-WANA042611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA042611C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2,6-Dichlorobenzamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H5Cl2NO diff --git a/UFZ/MSBNK-UFZ-WANA042613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA042613D9F1PH.txt index 8cf37c512a6..0796de53545 100644 --- a/UFZ/MSBNK-UFZ-WANA042613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA042613D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2,6-Dichlorobenzamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H5Cl2NO diff --git a/UFZ/MSBNK-UFZ-WANA0426155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0426155BE0PH.txt index b558eb3ccd1..cafe313e16f 100644 --- a/UFZ/MSBNK-UFZ-WANA0426155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0426155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2,6-Dichlorobenzamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C7H5Cl2NO diff --git a/UFZ/MSBNK-UFZ-WANA044201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA044201AD6CPH.txt index b9bcf50c48f..9e2d0f86bbf 100644 --- a/UFZ/MSBNK-UFZ-WANA044201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA044201AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2,6-Xylidine CH$NAME: 2,6-dimethylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA044203B085PH.txt b/UFZ/MSBNK-UFZ-WANA044203B085PH.txt index 91e32e8a559..d906e85b444 100644 --- a/UFZ/MSBNK-UFZ-WANA044203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA044203B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2,6-Xylidine CH$NAME: 2,6-dimethylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA044205070APH.txt b/UFZ/MSBNK-UFZ-WANA044205070APH.txt index e299fe843ba..1601acdcb11 100644 --- a/UFZ/MSBNK-UFZ-WANA044205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA044205070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2,6-Xylidine CH$NAME: 2,6-dimethylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA044211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA044211C9CFPH.txt index e567c9ada75..0a02aa609e1 100644 --- a/UFZ/MSBNK-UFZ-WANA044211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA044211C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2,6-Xylidine CH$NAME: 2,6-dimethylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA044213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA044213D9F1PH.txt index ee6a7f806ef..8360dc078ff 100644 --- a/UFZ/MSBNK-UFZ-WANA044213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA044213D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2,6-Xylidine CH$NAME: 2,6-dimethylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0442155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0442155BE0PH.txt index b7911175e81..340420e2ddb 100644 --- a/UFZ/MSBNK-UFZ-WANA0442155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0442155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2,6-Xylidine CH$NAME: 2,6-dimethylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0442213166PH.txt b/UFZ/MSBNK-UFZ-WANA0442213166PH.txt index abb6f29386b..dcd4c0dd958 100644 --- a/UFZ/MSBNK-UFZ-WANA0442213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0442213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2,6-Xylidine CH$NAME: 2,6-dimethylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0442237762PH.txt b/UFZ/MSBNK-UFZ-WANA0442237762PH.txt index 71dcbcb518a..9f04d874828 100644 --- a/UFZ/MSBNK-UFZ-WANA0442237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0442237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2,6-Xylidine CH$NAME: 2,6-dimethylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA044225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA044225AF82PH.txt index d0b43ecd6f1..07b71baabc1 100644 --- a/UFZ/MSBNK-UFZ-WANA044225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA044225AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2,6-Xylidine CH$NAME: 2,6-dimethylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA044711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA044711C9CFPH.txt index 3ad9a7d3ba9..6c65ca46133 100644 --- a/UFZ/MSBNK-UFZ-WANA044711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA044711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Capecitabine CH$NAME: pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA044713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA044713D9F1PH.txt index c3fbe2d567e..8fb2750cd53 100644 --- a/UFZ/MSBNK-UFZ-WANA044713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA044713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Capecitabine CH$NAME: pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0447155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0447155BE0PH.txt index 19d2fd5c2e1..f456408c4b1 100644 --- a/UFZ/MSBNK-UFZ-WANA0447155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0447155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Capecitabine CH$NAME: pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0447213166PH.txt b/UFZ/MSBNK-UFZ-WANA0447213166PH.txt index ff6b55a87db..691fa00d183 100644 --- a/UFZ/MSBNK-UFZ-WANA0447213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0447213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Capecitabine CH$NAME: pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0447237762PH.txt b/UFZ/MSBNK-UFZ-WANA0447237762PH.txt index d7a143f4fc1..132692525f3 100644 --- a/UFZ/MSBNK-UFZ-WANA0447237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0447237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Capecitabine CH$NAME: pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA044725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA044725AF82PH.txt index 750f45504d9..2ac8fbcda1e 100644 --- a/UFZ/MSBNK-UFZ-WANA044725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA044725AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Capecitabine CH$NAME: pentyl N-[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-5-fluoro-2-oxopyrimidin-4-yl]carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0449213166PH.txt b/UFZ/MSBNK-UFZ-WANA0449213166PH.txt index bcb9497561c..2ae1f276847 100644 --- a/UFZ/MSBNK-UFZ-WANA0449213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0449213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methotrexate CH$NAME: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0449237762PH.txt b/UFZ/MSBNK-UFZ-WANA0449237762PH.txt index c7c5fdec5db..f189b5d0fa0 100644 --- a/UFZ/MSBNK-UFZ-WANA0449237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0449237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methotrexate CH$NAME: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA044925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA044925AF82PH.txt index 23e3aed0924..173fabb8bd4 100644 --- a/UFZ/MSBNK-UFZ-WANA044925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA044925AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methotrexate CH$NAME: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA045001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA045001AD6CPH.txt index 084acc629fa..8014dd7c40e 100644 --- a/UFZ/MSBNK-UFZ-WANA045001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA045001AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 7-Hydroxymethotrexate CH$NAME: CID 100833 CH$NAME: (2S)-2-[[4-[(2,4-diamino-7-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid diff --git a/UFZ/MSBNK-UFZ-WANA045003B085PH.txt b/UFZ/MSBNK-UFZ-WANA045003B085PH.txt index 2a83ea337a1..059b7f4472c 100644 --- a/UFZ/MSBNK-UFZ-WANA045003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA045003B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 7-Hydroxymethotrexate CH$NAME: CID 100833 CH$NAME: (2S)-2-[[4-[(2,4-diamino-7-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid diff --git a/UFZ/MSBNK-UFZ-WANA045005070APH.txt b/UFZ/MSBNK-UFZ-WANA045005070APH.txt index 4f7858b4c98..171cfc8f7f9 100644 --- a/UFZ/MSBNK-UFZ-WANA045005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA045005070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 7-Hydroxymethotrexate CH$NAME: CID 100833 CH$NAME: (2S)-2-[[4-[(2,4-diamino-7-oxo-3H-pteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid diff --git a/UFZ/MSBNK-UFZ-WANA045701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA045701AD6CPH.txt index ea3f802b172..964d6c4ca0b 100644 --- a/UFZ/MSBNK-UFZ-WANA045701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA045701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lincomycin CH$NAME: (2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA045703B085PH.txt b/UFZ/MSBNK-UFZ-WANA045703B085PH.txt index bef4d6a71fa..b9102881e0d 100644 --- a/UFZ/MSBNK-UFZ-WANA045703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA045703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lincomycin CH$NAME: (2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA045705070APH.txt b/UFZ/MSBNK-UFZ-WANA045705070APH.txt index 3e096c99f9a..079cd001012 100644 --- a/UFZ/MSBNK-UFZ-WANA045705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA045705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lincomycin CH$NAME: (2S,4R)-N-[(1R,2R)-2-hydroxy-1-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylsulfanyloxan-2-yl]propyl]-1-methyl-4-propylpyrrolidine-2-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA046301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA046301AD6CPH.txt index 1eb0dc9e6c5..2239899af69 100644 --- a/UFZ/MSBNK-UFZ-WANA046301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA046301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: ISO E Super CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA046303B085PH.txt b/UFZ/MSBNK-UFZ-WANA046303B085PH.txt index c5caacd90ae..4a30f26ea1c 100644 --- a/UFZ/MSBNK-UFZ-WANA046303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA046303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: ISO E Super CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA046305070APH.txt b/UFZ/MSBNK-UFZ-WANA046305070APH.txt index a1259d9d9ab..9d42e6e8c52 100644 --- a/UFZ/MSBNK-UFZ-WANA046305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA046305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: ISO E Super CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA046311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA046311C9CFPH.txt index edbe6325862..fb14165a289 100644 --- a/UFZ/MSBNK-UFZ-WANA046311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA046311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: ISO E Super CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA046313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA046313D9F1PH.txt index 5563b68d1e0..214a2442631 100644 --- a/UFZ/MSBNK-UFZ-WANA046313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA046313D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: ISO E Super CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA0463155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0463155BE0PH.txt index 41191796ae3..e9b14ef48b7 100644 --- a/UFZ/MSBNK-UFZ-WANA0463155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0463155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: ISO E Super CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA0463213166PH.txt b/UFZ/MSBNK-UFZ-WANA0463213166PH.txt index e5a1f2e9fbe..6997dc2f422 100644 --- a/UFZ/MSBNK-UFZ-WANA0463213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0463213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: ISO E Super CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA0463237762PH.txt b/UFZ/MSBNK-UFZ-WANA0463237762PH.txt index 0a07ee22790..00b2b4d9083 100644 --- a/UFZ/MSBNK-UFZ-WANA0463237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0463237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: ISO E Super CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA046325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA046325AF82PH.txt index d41463a1a11..1fad48030d5 100644 --- a/UFZ/MSBNK-UFZ-WANA046325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA046325AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: ISO E Super CH$NAME: 1-(2,3,8,8-Tetramethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethanone CH$NAME: 1-(2,3,8,8-tetramethyl-1,3,4,5,6,7-hexahydronaphthalen-2-yl)ethanone diff --git a/UFZ/MSBNK-UFZ-WANA046511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA046511C9CFPH.txt index c591321c774..504d80cec28 100644 --- a/UFZ/MSBNK-UFZ-WANA046511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA046511C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinoxyfen CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA046513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA046513D9F1PH.txt index 386c6aec2a1..6a1c25ce4d0 100644 --- a/UFZ/MSBNK-UFZ-WANA046513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA046513D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinoxyfen CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0465155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0465155BE0PH.txt index 0f6c74a0922..692ffd0dccc 100644 --- a/UFZ/MSBNK-UFZ-WANA0465155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0465155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinoxyfen CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0465213166PH.txt b/UFZ/MSBNK-UFZ-WANA0465213166PH.txt index dd043587667..e7138d30055 100644 --- a/UFZ/MSBNK-UFZ-WANA0465213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0465213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinoxyfen CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0465237762PH.txt b/UFZ/MSBNK-UFZ-WANA0465237762PH.txt index a30b179c594..48cb8ccc1b5 100644 --- a/UFZ/MSBNK-UFZ-WANA0465237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0465237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinoxyfen CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA046525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA046525AF82PH.txt index 819bd351469..46e37bb7bd0 100644 --- a/UFZ/MSBNK-UFZ-WANA046525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA046525AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinoxyfen CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA046601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA046601AD6CPH.txt index e59cc2cd5e2..5e4cf9076c2 100644 --- a/UFZ/MSBNK-UFZ-WANA046601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA046601AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cetirizine CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA046603B085PH.txt b/UFZ/MSBNK-UFZ-WANA046603B085PH.txt index 1b0ced36b54..75c0f4fad38 100644 --- a/UFZ/MSBNK-UFZ-WANA046603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA046603B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cetirizine CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA046605070APH.txt b/UFZ/MSBNK-UFZ-WANA046605070APH.txt index fe9ad0da698..12722ff952c 100644 --- a/UFZ/MSBNK-UFZ-WANA046605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA046605070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cetirizine CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA046611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA046611C9CFPH.txt index 3985d11d84d..dd861a69a77 100644 --- a/UFZ/MSBNK-UFZ-WANA046611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA046611C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cetirizine CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA046613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA046613D9F1PH.txt index d7cb0f4aebb..db6d4b8db49 100644 --- a/UFZ/MSBNK-UFZ-WANA046613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA046613D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cetirizine CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0466155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0466155BE0PH.txt index 036e0ee9baf..53e5259a060 100644 --- a/UFZ/MSBNK-UFZ-WANA0466155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0466155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cetirizine CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0466213166PH.txt b/UFZ/MSBNK-UFZ-WANA0466213166PH.txt index e497ddd9316..4af29952b3d 100644 --- a/UFZ/MSBNK-UFZ-WANA0466213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0466213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cetirizine CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0466237762PH.txt b/UFZ/MSBNK-UFZ-WANA0466237762PH.txt index 8190ac37280..e93376c2e88 100644 --- a/UFZ/MSBNK-UFZ-WANA0466237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0466237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cetirizine CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA046625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA046625AF82PH.txt index 3cc7fd52c52..82558c4d1f9 100644 --- a/UFZ/MSBNK-UFZ-WANA046625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA046625AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cetirizine CH$NAME: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA046901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA046901AD6CPH.txt index 4e71458022d..0e86fb65693 100644 --- a/UFZ/MSBNK-UFZ-WANA046901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA046901AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Hydroxycarbamazepine CH$NAME: 3-hydroxybenzo[b][1]benzazepine-11-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA046903B085PH.txt b/UFZ/MSBNK-UFZ-WANA046903B085PH.txt index 4e0b81ef791..0b9a6b26570 100644 --- a/UFZ/MSBNK-UFZ-WANA046903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA046903B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Hydroxycarbamazepine CH$NAME: 3-hydroxybenzo[b][1]benzazepine-11-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA046905070APH.txt b/UFZ/MSBNK-UFZ-WANA046905070APH.txt index 4efd30674b6..62bd5f80e53 100644 --- a/UFZ/MSBNK-UFZ-WANA046905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA046905070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Hydroxycarbamazepine CH$NAME: 3-hydroxybenzo[b][1]benzazepine-11-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0469213166PH.txt b/UFZ/MSBNK-UFZ-WANA0469213166PH.txt index 15dd4f58ba0..3738d7d7dc8 100644 --- a/UFZ/MSBNK-UFZ-WANA0469213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0469213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Hydroxycarbamazepine CH$NAME: 3-hydroxybenzo[b][1]benzazepine-11-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0469237762PH.txt b/UFZ/MSBNK-UFZ-WANA0469237762PH.txt index 5065cab558c..7ed76d74955 100644 --- a/UFZ/MSBNK-UFZ-WANA0469237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0469237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Hydroxycarbamazepine CH$NAME: 3-hydroxybenzo[b][1]benzazepine-11-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA046925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA046925AF82PH.txt index bac34eea314..e5633d4a1e4 100644 --- a/UFZ/MSBNK-UFZ-WANA046925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA046925AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Hydroxycarbamazepine CH$NAME: 3-hydroxybenzo[b][1]benzazepine-11-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA047101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA047101AD6CPH.txt index 06d9aca6222..904615d3434 100644 --- a/UFZ/MSBNK-UFZ-WANA047101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA047101AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 10,11-Dihydro-10-hydroxycarbamazepine CH$NAME: Licarbazepine CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide diff --git a/UFZ/MSBNK-UFZ-WANA047103B085PH.txt b/UFZ/MSBNK-UFZ-WANA047103B085PH.txt index 962ff2a9edf..dfaae87b893 100644 --- a/UFZ/MSBNK-UFZ-WANA047103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA047103B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 10,11-Dihydro-10-hydroxycarbamazepine CH$NAME: Licarbazepine CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide diff --git a/UFZ/MSBNK-UFZ-WANA047105070APH.txt b/UFZ/MSBNK-UFZ-WANA047105070APH.txt index 659b544ae3f..b9ea2a10bec 100644 --- a/UFZ/MSBNK-UFZ-WANA047105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA047105070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 10,11-Dihydro-10-hydroxycarbamazepine CH$NAME: Licarbazepine CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide diff --git a/UFZ/MSBNK-UFZ-WANA047111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA047111C9CFPH.txt index f7be4c62cd1..b810375ec32 100644 --- a/UFZ/MSBNK-UFZ-WANA047111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA047111C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 10,11-Dihydro-10-hydroxycarbamazepine CH$NAME: Licarbazepine CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide diff --git a/UFZ/MSBNK-UFZ-WANA047113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA047113D9F1PH.txt index fcbbfb205ce..4d6ca2602d0 100644 --- a/UFZ/MSBNK-UFZ-WANA047113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA047113D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 10,11-Dihydro-10-hydroxycarbamazepine CH$NAME: Licarbazepine CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide diff --git a/UFZ/MSBNK-UFZ-WANA0471155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0471155BE0PH.txt index ec8e013eedd..14776c57493 100644 --- a/UFZ/MSBNK-UFZ-WANA0471155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0471155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 10,11-Dihydro-10-hydroxycarbamazepine CH$NAME: Licarbazepine CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide diff --git a/UFZ/MSBNK-UFZ-WANA0471213166PH.txt b/UFZ/MSBNK-UFZ-WANA0471213166PH.txt index 58fa3e90a1d..93eed4374ba 100644 --- a/UFZ/MSBNK-UFZ-WANA0471213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0471213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 10,11-Dihydro-10-hydroxycarbamazepine CH$NAME: Licarbazepine CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide diff --git a/UFZ/MSBNK-UFZ-WANA0471237762PH.txt b/UFZ/MSBNK-UFZ-WANA0471237762PH.txt index e9a5f1e4e3a..97310ec64d0 100644 --- a/UFZ/MSBNK-UFZ-WANA0471237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0471237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 10,11-Dihydro-10-hydroxycarbamazepine CH$NAME: Licarbazepine CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide diff --git a/UFZ/MSBNK-UFZ-WANA047125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA047125AF82PH.txt index 3dc3dd50465..077085561b4 100644 --- a/UFZ/MSBNK-UFZ-WANA047125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA047125AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 10,11-Dihydro-10-hydroxycarbamazepine CH$NAME: Licarbazepine CH$NAME: 5-hydroxy-5,6-dihydrobenzo[b][1]benzazepine-11-carboxamide diff --git a/UFZ/MSBNK-UFZ-WANA048001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA048001AD6CPH.txt index 52dba8becec..8ffa4f9a379 100644 --- a/UFZ/MSBNK-UFZ-WANA048001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA048001AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clomazone CH$NAME: 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048003B085PH.txt b/UFZ/MSBNK-UFZ-WANA048003B085PH.txt index 9d6d2db91b5..09cbcb5da0c 100644 --- a/UFZ/MSBNK-UFZ-WANA048003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA048003B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clomazone CH$NAME: 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048005070APH.txt b/UFZ/MSBNK-UFZ-WANA048005070APH.txt index be7b9250189..0f7c1da2c41 100644 --- a/UFZ/MSBNK-UFZ-WANA048005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA048005070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clomazone CH$NAME: 2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA048301AD6CPH.txt index 766f12a8b29..16a95d42673 100644 --- a/UFZ/MSBNK-UFZ-WANA048301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA048301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methiocarb CH$NAME: (3,5-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048303B085PH.txt b/UFZ/MSBNK-UFZ-WANA048303B085PH.txt index 0bcdf5fa4c8..8caa4fe194c 100644 --- a/UFZ/MSBNK-UFZ-WANA048303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA048303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methiocarb CH$NAME: (3,5-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048305070APH.txt b/UFZ/MSBNK-UFZ-WANA048305070APH.txt index 07d27f8c3f9..9ec5795f4bf 100644 --- a/UFZ/MSBNK-UFZ-WANA048305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA048305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methiocarb CH$NAME: (3,5-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA048311C9CFPH.txt index 6be4b33e8ec..0ef1af3d46b 100644 --- a/UFZ/MSBNK-UFZ-WANA048311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA048311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methiocarb CH$NAME: (3,5-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA048313D9F1PH.txt index 3013c075273..a37515d110c 100644 --- a/UFZ/MSBNK-UFZ-WANA048313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA048313D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methiocarb CH$NAME: (3,5-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0483155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0483155BE0PH.txt index 719c9e61247..d2e18205874 100644 --- a/UFZ/MSBNK-UFZ-WANA0483155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0483155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methiocarb CH$NAME: (3,5-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA048711C9CFPH.txt index 14d17c9653c..ccd4fe1b699 100644 --- a/UFZ/MSBNK-UFZ-WANA048711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA048711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pendimethalin CH$NAME: 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA048713D9F1PH.txt index cc5d9226eed..54c5448b36b 100644 --- a/UFZ/MSBNK-UFZ-WANA048713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA048713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pendimethalin CH$NAME: 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0487155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0487155BE0PH.txt index 3db1e3df678..a7a51617766 100644 --- a/UFZ/MSBNK-UFZ-WANA0487155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0487155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pendimethalin CH$NAME: 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0487213166PH.txt b/UFZ/MSBNK-UFZ-WANA0487213166PH.txt index 2c14a9b71b6..527fe85903c 100644 --- a/UFZ/MSBNK-UFZ-WANA0487213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0487213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pendimethalin CH$NAME: 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0487237762PH.txt b/UFZ/MSBNK-UFZ-WANA0487237762PH.txt index 6bd88233f36..56137eb0117 100644 --- a/UFZ/MSBNK-UFZ-WANA0487237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0487237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pendimethalin CH$NAME: 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA048725AF82PH.txt index 5724babe7f5..4d0770eaf0d 100644 --- a/UFZ/MSBNK-UFZ-WANA048725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA048725AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pendimethalin CH$NAME: 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA048801AD6CPH.txt index d6c7a7add90..bc5e3f64121 100644 --- a/UFZ/MSBNK-UFZ-WANA048801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA048801AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Boscalid CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048803B085PH.txt b/UFZ/MSBNK-UFZ-WANA048803B085PH.txt index 633e4d985ac..ba5f878efaa 100644 --- a/UFZ/MSBNK-UFZ-WANA048803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA048803B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Boscalid CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048805070APH.txt b/UFZ/MSBNK-UFZ-WANA048805070APH.txt index 3591f3fe642..69400dd99f2 100644 --- a/UFZ/MSBNK-UFZ-WANA048805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA048805070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Boscalid CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA048811C9CFPH.txt index 3aa75f0d098..9052d6c2434 100644 --- a/UFZ/MSBNK-UFZ-WANA048811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA048811C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Boscalid CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA048813D9F1PH.txt index a4e92a15735..33ce051991f 100644 --- a/UFZ/MSBNK-UFZ-WANA048813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA048813D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Boscalid CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0488155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0488155BE0PH.txt index 65a01458e2a..0465b76212b 100644 --- a/UFZ/MSBNK-UFZ-WANA0488155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0488155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Boscalid CH$NAME: 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA048911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA048911C9CFPH.txt index 261584319ff..e9296ac8e0c 100644 --- a/UFZ/MSBNK-UFZ-WANA048911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA048911C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prothioconazole-desthio CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol diff --git a/UFZ/MSBNK-UFZ-WANA048913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA048913D9F1PH.txt index cdbdd0beae3..51d0f59ee7a 100644 --- a/UFZ/MSBNK-UFZ-WANA048913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA048913D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prothioconazole-desthio CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol diff --git a/UFZ/MSBNK-UFZ-WANA0489155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0489155BE0PH.txt index 947f850422a..3e0625ed2a3 100644 --- a/UFZ/MSBNK-UFZ-WANA0489155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0489155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prothioconazole-desthio CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol diff --git a/UFZ/MSBNK-UFZ-WANA0489213166PH.txt b/UFZ/MSBNK-UFZ-WANA0489213166PH.txt index bcde59ee04b..1358a82ff0b 100644 --- a/UFZ/MSBNK-UFZ-WANA0489213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0489213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prothioconazole-desthio CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol diff --git a/UFZ/MSBNK-UFZ-WANA0489237762PH.txt b/UFZ/MSBNK-UFZ-WANA0489237762PH.txt index 35ff0a07045..4f427f49339 100644 --- a/UFZ/MSBNK-UFZ-WANA0489237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0489237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prothioconazole-desthio CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol diff --git a/UFZ/MSBNK-UFZ-WANA048925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA048925AF82PH.txt index 99b99ecb587..2429004d9ea 100644 --- a/UFZ/MSBNK-UFZ-WANA048925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA048925AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prothioconazole-desthio CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1H-1,2,4-triazol-1-yl)propan-2-ol CH$NAME: 2-(1-chlorocyclopropyl)-1-(2-chlorophenyl)-3-(1,2,4-triazol-1-yl)propan-2-ol diff --git a/UFZ/MSBNK-UFZ-WANA049411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA049411C9CFPH.txt index c329f1a477c..39def6461b6 100644 --- a/UFZ/MSBNK-UFZ-WANA049411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA049411C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Testosterone CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA049413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA049413D9F1PH.txt index 16bc9ff99e6..43cfca5ffe8 100644 --- a/UFZ/MSBNK-UFZ-WANA049413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA049413D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Testosterone CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0494155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0494155BE0PH.txt index ed22c17e4cb..676c56dc509 100644 --- a/UFZ/MSBNK-UFZ-WANA0494155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0494155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Testosterone CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0494213166PH.txt b/UFZ/MSBNK-UFZ-WANA0494213166PH.txt index 261dfbbfcff..4e558c95658 100644 --- a/UFZ/MSBNK-UFZ-WANA0494213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0494213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Testosterone CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0494237762PH.txt b/UFZ/MSBNK-UFZ-WANA0494237762PH.txt index 629e705399b..056464ae1a3 100644 --- a/UFZ/MSBNK-UFZ-WANA0494237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0494237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Testosterone CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA049425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA049425AF82PH.txt index 56071e053c9..1e69e14d895 100644 --- a/UFZ/MSBNK-UFZ-WANA049425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA049425AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Testosterone CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA049601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA049601AD6CPH.txt index 1f45b6fe38a..4bb88c5ff4b 100644 --- a/UFZ/MSBNK-UFZ-WANA049601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA049601AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Genistein CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA049603B085PH.txt b/UFZ/MSBNK-UFZ-WANA049603B085PH.txt index fd80443913e..6b082f224c3 100644 --- a/UFZ/MSBNK-UFZ-WANA049603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA049603B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Genistein CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA049605070APH.txt b/UFZ/MSBNK-UFZ-WANA049605070APH.txt index 1c27c3999e6..365d5effb41 100644 --- a/UFZ/MSBNK-UFZ-WANA049605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA049605070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Genistein CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0496213166PH.txt b/UFZ/MSBNK-UFZ-WANA0496213166PH.txt index e4d5e6125be..72ebee75ce4 100644 --- a/UFZ/MSBNK-UFZ-WANA0496213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0496213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Genistein CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0496237762PH.txt b/UFZ/MSBNK-UFZ-WANA0496237762PH.txt index 688e9e2084c..ef3c7e2af5a 100644 --- a/UFZ/MSBNK-UFZ-WANA0496237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0496237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Genistein CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA049625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA049625AF82PH.txt index 200e015b363..f320237a549 100644 --- a/UFZ/MSBNK-UFZ-WANA049625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA049625AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Genistein CH$NAME: 5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050011C9CFPM.txt b/UFZ/MSBNK-UFZ-WANA050011C9CFPM.txt index ab8dc50868f..21126e928cb 100644 --- a/UFZ/MSBNK-UFZ-WANA050011C9CFPM.txt +++ b/UFZ/MSBNK-UFZ-WANA050011C9CFPM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amidosulfobetaine-14 CH$NAME: 3-[Dimethyl[3-(tetradecanoylamino)propyl]aminio]-1-propanesulfonate CH$NAME: dimethyl-(3-sulfopropyl)-[3-(tetradecanoylamino)propyl]azanium diff --git a/UFZ/MSBNK-UFZ-WANA050013D9F1PM.txt b/UFZ/MSBNK-UFZ-WANA050013D9F1PM.txt index 3d12c0b3d51..4aea4b803a6 100644 --- a/UFZ/MSBNK-UFZ-WANA050013D9F1PM.txt +++ b/UFZ/MSBNK-UFZ-WANA050013D9F1PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amidosulfobetaine-14 CH$NAME: 3-[Dimethyl[3-(tetradecanoylamino)propyl]aminio]-1-propanesulfonate CH$NAME: dimethyl-(3-sulfopropyl)-[3-(tetradecanoylamino)propyl]azanium diff --git a/UFZ/MSBNK-UFZ-WANA0500155BE0PM.txt b/UFZ/MSBNK-UFZ-WANA0500155BE0PM.txt index 686a833401c..cce4bed41a5 100644 --- a/UFZ/MSBNK-UFZ-WANA0500155BE0PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0500155BE0PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amidosulfobetaine-14 CH$NAME: 3-[Dimethyl[3-(tetradecanoylamino)propyl]aminio]-1-propanesulfonate CH$NAME: dimethyl-(3-sulfopropyl)-[3-(tetradecanoylamino)propyl]azanium diff --git a/UFZ/MSBNK-UFZ-WANA0500213166PM.txt b/UFZ/MSBNK-UFZ-WANA0500213166PM.txt index 6c6a2409822..f5c02daded5 100644 --- a/UFZ/MSBNK-UFZ-WANA0500213166PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0500213166PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amidosulfobetaine-14 CH$NAME: 3-[Dimethyl[3-(tetradecanoylamino)propyl]aminio]-1-propanesulfonate CH$NAME: dimethyl-(3-sulfopropyl)-[3-(tetradecanoylamino)propyl]azanium diff --git a/UFZ/MSBNK-UFZ-WANA0500237762PM.txt b/UFZ/MSBNK-UFZ-WANA0500237762PM.txt index 9198b45a53b..b5dfd7b56cf 100644 --- a/UFZ/MSBNK-UFZ-WANA0500237762PM.txt +++ b/UFZ/MSBNK-UFZ-WANA0500237762PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amidosulfobetaine-14 CH$NAME: 3-[Dimethyl[3-(tetradecanoylamino)propyl]aminio]-1-propanesulfonate CH$NAME: dimethyl-(3-sulfopropyl)-[3-(tetradecanoylamino)propyl]azanium diff --git a/UFZ/MSBNK-UFZ-WANA050025AF82PM.txt b/UFZ/MSBNK-UFZ-WANA050025AF82PM.txt index c03ba43c3d8..28bff6726ff 100644 --- a/UFZ/MSBNK-UFZ-WANA050025AF82PM.txt +++ b/UFZ/MSBNK-UFZ-WANA050025AF82PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amidosulfobetaine-14 CH$NAME: 3-[Dimethyl[3-(tetradecanoylamino)propyl]aminio]-1-propanesulfonate CH$NAME: dimethyl-(3-sulfopropyl)-[3-(tetradecanoylamino)propyl]azanium diff --git a/UFZ/MSBNK-UFZ-WANA050111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA050111C9CFPH.txt index a72da8d6d02..02a43c7984e 100644 --- a/UFZ/MSBNK-UFZ-WANA050111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA050111C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Canrenone CH$NAME: (9S,14S)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5`-oxolane]-2`,3-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA050113D9F1PH.txt index 7259e1b323e..410f59e91fc 100644 --- a/UFZ/MSBNK-UFZ-WANA050113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA050113D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Canrenone CH$NAME: (9S,14S)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5`-oxolane]-2`,3-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0501155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0501155BE0PH.txt index 1cc71d65faf..e53ed0f9349 100644 --- a/UFZ/MSBNK-UFZ-WANA0501155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0501155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Canrenone CH$NAME: (9S,14S)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5`-oxolane]-2`,3-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0501213166PH.txt b/UFZ/MSBNK-UFZ-WANA0501213166PH.txt index c0b738b5245..9d5f1a284ee 100644 --- a/UFZ/MSBNK-UFZ-WANA0501213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0501213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Canrenone CH$NAME: (9S,14S)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5`-oxolane]-2`,3-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0501237762PH.txt b/UFZ/MSBNK-UFZ-WANA0501237762PH.txt index 00fcb4e66f7..79aae928403 100644 --- a/UFZ/MSBNK-UFZ-WANA0501237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0501237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Canrenone CH$NAME: (9S,14S)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5`-oxolane]-2`,3-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA050125AF82PH.txt index ac6cae5b88f..5356d629ec6 100644 --- a/UFZ/MSBNK-UFZ-WANA050125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA050125AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Canrenone CH$NAME: (9S,14S)-10,13-dimethylspiro[2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthrene-17,5`-oxolane]-2`,3-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA050201AD6CPH.txt index 48bc4f7fdad..19b66c5bcb1 100644 --- a/UFZ/MSBNK-UFZ-WANA050201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA050201AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Androstene-3,17-dione CH$NAME: Androstenedione CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA050203B085PH.txt b/UFZ/MSBNK-UFZ-WANA050203B085PH.txt index 4f05d03b048..9524be98503 100644 --- a/UFZ/MSBNK-UFZ-WANA050203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA050203B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Androstene-3,17-dione CH$NAME: Androstenedione CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA050205070APH.txt b/UFZ/MSBNK-UFZ-WANA050205070APH.txt index 3f7b7b4f63d..c8e7f96747b 100644 --- a/UFZ/MSBNK-UFZ-WANA050205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA050205070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Androstene-3,17-dione CH$NAME: Androstenedione CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA050211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA050211C9CFPH.txt index 4f18a2b8046..e6981cd9d3f 100644 --- a/UFZ/MSBNK-UFZ-WANA050211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA050211C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Androstene-3,17-dione CH$NAME: Androstenedione CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA050213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA050213D9F1PH.txt index dcdd3972b21..c105527cf88 100644 --- a/UFZ/MSBNK-UFZ-WANA050213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA050213D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Androstene-3,17-dione CH$NAME: Androstenedione CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA0502155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0502155BE0PH.txt index 1c1b633b0ab..bfff301fd12 100644 --- a/UFZ/MSBNK-UFZ-WANA0502155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0502155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Androstene-3,17-dione CH$NAME: Androstenedione CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA0502213166PH.txt b/UFZ/MSBNK-UFZ-WANA0502213166PH.txt index c78f830980b..0f104837f80 100644 --- a/UFZ/MSBNK-UFZ-WANA0502213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0502213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Androstene-3,17-dione CH$NAME: Androstenedione CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA0502237762PH.txt b/UFZ/MSBNK-UFZ-WANA0502237762PH.txt index 68e27547a64..c976e7cd7a7 100644 --- a/UFZ/MSBNK-UFZ-WANA0502237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0502237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Androstene-3,17-dione CH$NAME: Androstenedione CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA050225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA050225AF82PH.txt index 13d67f93da6..9092ff19305 100644 --- a/UFZ/MSBNK-UFZ-WANA050225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA050225AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Androstene-3,17-dione CH$NAME: Androstenedione CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA050711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA050711C9CFPH.txt index c588a607deb..8f930ee81e0 100644 --- a/UFZ/MSBNK-UFZ-WANA050711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA050711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Gabapentin CH$NAME: 2-[1-(aminomethyl)cyclohexyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA050713D9F1PH.txt index d4e68debae9..b1a44f7cf4e 100644 --- a/UFZ/MSBNK-UFZ-WANA050713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA050713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Gabapentin CH$NAME: 2-[1-(aminomethyl)cyclohexyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0507155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0507155BE0PH.txt index deadecf6e0c..f8ddbc3d3cc 100644 --- a/UFZ/MSBNK-UFZ-WANA0507155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0507155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Gabapentin CH$NAME: 2-[1-(aminomethyl)cyclohexyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0507213166PH.txt b/UFZ/MSBNK-UFZ-WANA0507213166PH.txt index d7b93ebe5c9..358cc634077 100644 --- a/UFZ/MSBNK-UFZ-WANA0507213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0507213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Gabapentin CH$NAME: 2-[1-(aminomethyl)cyclohexyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0507237762PH.txt b/UFZ/MSBNK-UFZ-WANA0507237762PH.txt index 2c2c845d7b8..63b2e9578d5 100644 --- a/UFZ/MSBNK-UFZ-WANA0507237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0507237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Gabapentin CH$NAME: 2-[1-(aminomethyl)cyclohexyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA050725AF82PH.txt index 04342e3c885..96f2fb13498 100644 --- a/UFZ/MSBNK-UFZ-WANA050725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA050725AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Gabapentin CH$NAME: 2-[1-(aminomethyl)cyclohexyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA050811C9CFPH.txt index 1605383e8b9..8f2267d7668 100644 --- a/UFZ/MSBNK-UFZ-WANA050811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA050811C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Picolinafen CH$NAME: N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA050813D9F1PH.txt index 81f0908b200..bc52d4823d1 100644 --- a/UFZ/MSBNK-UFZ-WANA050813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA050813D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Picolinafen CH$NAME: N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0508155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0508155BE0PH.txt index 36cf0981ab5..1772e78cbed 100644 --- a/UFZ/MSBNK-UFZ-WANA0508155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0508155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Picolinafen CH$NAME: N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0508213166PH.txt b/UFZ/MSBNK-UFZ-WANA0508213166PH.txt index c2fe4bcf51b..3e90c14cb7a 100644 --- a/UFZ/MSBNK-UFZ-WANA0508213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0508213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Picolinafen CH$NAME: N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0508237762PH.txt b/UFZ/MSBNK-UFZ-WANA0508237762PH.txt index ba8781d3e85..921c3e2f234 100644 --- a/UFZ/MSBNK-UFZ-WANA0508237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0508237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Picolinafen CH$NAME: N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA050825AF82PH.txt index 23177a1714e..783dcd91a8d 100644 --- a/UFZ/MSBNK-UFZ-WANA050825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA050825AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Picolinafen CH$NAME: N-(4-fluorophenyl)-6-[3-(trifluoromethyl)phenoxy]pyridine-2-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA050901AD6CPH.txt index 6bfcf6489b1..6882ddfc73e 100644 --- a/UFZ/MSBNK-UFZ-WANA050901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA050901AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Finasteride CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050903B085PH.txt b/UFZ/MSBNK-UFZ-WANA050903B085PH.txt index 75caa6de35f..9cc7a39d933 100644 --- a/UFZ/MSBNK-UFZ-WANA050903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA050903B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Finasteride CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050905070APH.txt b/UFZ/MSBNK-UFZ-WANA050905070APH.txt index 978e64fa688..b52cd0cc6f6 100644 --- a/UFZ/MSBNK-UFZ-WANA050905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA050905070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Finasteride CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA050911C9CFPH.txt index 955fcf11fd8..36d94d2e98a 100644 --- a/UFZ/MSBNK-UFZ-WANA050911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA050911C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Finasteride CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA050913D9F1PH.txt index f5d0238ffc3..bb7bcefd82f 100644 --- a/UFZ/MSBNK-UFZ-WANA050913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA050913D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Finasteride CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0509155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0509155BE0PH.txt index dc7b7fa8843..bdf0a876914 100644 --- a/UFZ/MSBNK-UFZ-WANA0509155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0509155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Finasteride CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0509213166PH.txt b/UFZ/MSBNK-UFZ-WANA0509213166PH.txt index 344efe9fb6f..4fa4775a377 100644 --- a/UFZ/MSBNK-UFZ-WANA0509213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0509213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Finasteride CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0509237762PH.txt b/UFZ/MSBNK-UFZ-WANA0509237762PH.txt index 99680d332e9..22c22def097 100644 --- a/UFZ/MSBNK-UFZ-WANA0509237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0509237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Finasteride CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA050925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA050925AF82PH.txt index 08c7930146e..fc79464aeeb 100644 --- a/UFZ/MSBNK-UFZ-WANA050925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA050925AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Finasteride CH$NAME: (1S,3aS,3bS,5aR,9aR,9bS,11aS)-N-tert-butyl-9a,11a-dimethyl-7-oxo-1,2,3,3a,3b,4,5,5a,6,9b,10,11-dodecahydroindeno[5,4-f]quinoline-1-carboxamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA051001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA051001AD6CPH.txt index 67a370c750d..dae7a7088e5 100644 --- a/UFZ/MSBNK-UFZ-WANA051001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA051001AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diphenhydramine CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA051003B085PH.txt b/UFZ/MSBNK-UFZ-WANA051003B085PH.txt index 1db81e6269d..057328e8abe 100644 --- a/UFZ/MSBNK-UFZ-WANA051003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA051003B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diphenhydramine CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA051005070APH.txt b/UFZ/MSBNK-UFZ-WANA051005070APH.txt index 80b853877fa..4e25dddf432 100644 --- a/UFZ/MSBNK-UFZ-WANA051005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA051005070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diphenhydramine CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA051011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA051011C9CFPH.txt index d7904a52e0c..7bd16b75451 100644 --- a/UFZ/MSBNK-UFZ-WANA051011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA051011C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diphenhydramine CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA051013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA051013D9F1PH.txt index 65c61586cc4..17b7eece899 100644 --- a/UFZ/MSBNK-UFZ-WANA051013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA051013D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diphenhydramine CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0510155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0510155BE0PH.txt index e763b00e946..36c5d66a839 100644 --- a/UFZ/MSBNK-UFZ-WANA0510155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0510155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diphenhydramine CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0510213166PH.txt b/UFZ/MSBNK-UFZ-WANA0510213166PH.txt index a3ad6863e32..b2031e2bc4e 100644 --- a/UFZ/MSBNK-UFZ-WANA0510213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0510213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diphenhydramine CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0510237762PH.txt b/UFZ/MSBNK-UFZ-WANA0510237762PH.txt index 73754ff65d5..54e8300b8dc 100644 --- a/UFZ/MSBNK-UFZ-WANA0510237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0510237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diphenhydramine CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA051025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA051025AF82PH.txt index 2a9c9f13128..dea6a6ec186 100644 --- a/UFZ/MSBNK-UFZ-WANA051025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA051025AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diphenhydramine CH$NAME: 2-benzhydryloxy-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA051101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA051101AD6CPH.txt index f799b33a711..b6ec7fe9073 100644 --- a/UFZ/MSBNK-UFZ-WANA051101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA051101AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acetyl-sulfamethoxazole CH$NAME: Acetylsulfamethoxazole CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide diff --git a/UFZ/MSBNK-UFZ-WANA051103B085PH.txt b/UFZ/MSBNK-UFZ-WANA051103B085PH.txt index 6da22b42b5e..e3423bb9553 100644 --- a/UFZ/MSBNK-UFZ-WANA051103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA051103B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acetyl-sulfamethoxazole CH$NAME: Acetylsulfamethoxazole CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide diff --git a/UFZ/MSBNK-UFZ-WANA051105070APH.txt b/UFZ/MSBNK-UFZ-WANA051105070APH.txt index 57652760bc4..d482a20bc21 100644 --- a/UFZ/MSBNK-UFZ-WANA051105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA051105070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acetyl-sulfamethoxazole CH$NAME: Acetylsulfamethoxazole CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide diff --git a/UFZ/MSBNK-UFZ-WANA051111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA051111C9CFPH.txt index c8a108ed413..b4d8371508c 100644 --- a/UFZ/MSBNK-UFZ-WANA051111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA051111C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acetyl-sulfamethoxazole CH$NAME: Acetylsulfamethoxazole CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide diff --git a/UFZ/MSBNK-UFZ-WANA051113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA051113D9F1PH.txt index 9583da95059..179432e9363 100644 --- a/UFZ/MSBNK-UFZ-WANA051113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA051113D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acetyl-sulfamethoxazole CH$NAME: Acetylsulfamethoxazole CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide diff --git a/UFZ/MSBNK-UFZ-WANA0511155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0511155BE0PH.txt index 7f368f13f14..ec11c588524 100644 --- a/UFZ/MSBNK-UFZ-WANA0511155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0511155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acetyl-sulfamethoxazole CH$NAME: Acetylsulfamethoxazole CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide diff --git a/UFZ/MSBNK-UFZ-WANA0511213166PH.txt b/UFZ/MSBNK-UFZ-WANA0511213166PH.txt index 015c20f9b11..437b3192631 100644 --- a/UFZ/MSBNK-UFZ-WANA0511213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0511213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acetyl-sulfamethoxazole CH$NAME: Acetylsulfamethoxazole CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide diff --git a/UFZ/MSBNK-UFZ-WANA0511237762PH.txt b/UFZ/MSBNK-UFZ-WANA0511237762PH.txt index 310f7783822..5ae3acea0ea 100644 --- a/UFZ/MSBNK-UFZ-WANA0511237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0511237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acetyl-sulfamethoxazole CH$NAME: Acetylsulfamethoxazole CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide diff --git a/UFZ/MSBNK-UFZ-WANA051125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA051125AF82PH.txt index b578aa754ee..be902135f5d 100644 --- a/UFZ/MSBNK-UFZ-WANA051125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA051125AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acetyl-sulfamethoxazole CH$NAME: Acetylsulfamethoxazole CH$NAME: N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]acetamide diff --git a/UFZ/MSBNK-UFZ-WANA051201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA051201AD6CPH.txt index c75078423da..42ed163eb48 100644 --- a/UFZ/MSBNK-UFZ-WANA051201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA051201AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Citalopram CH$NAME: 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA051203B085PH.txt b/UFZ/MSBNK-UFZ-WANA051203B085PH.txt index 39f34a4f3ba..2383f614ca7 100644 --- a/UFZ/MSBNK-UFZ-WANA051203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA051203B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Citalopram CH$NAME: 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA051205070APH.txt b/UFZ/MSBNK-UFZ-WANA051205070APH.txt index bc1c8e4239a..449714fff5f 100644 --- a/UFZ/MSBNK-UFZ-WANA051205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA051205070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Citalopram CH$NAME: 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA052601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA052601AD6CPH.txt index 78485e30c26..00b244526dd 100644 --- a/UFZ/MSBNK-UFZ-WANA052601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA052601AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amiodarone CH$NAME: (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA052603B085PH.txt b/UFZ/MSBNK-UFZ-WANA052603B085PH.txt index c9d90472f13..5f5d8a50b33 100644 --- a/UFZ/MSBNK-UFZ-WANA052603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA052603B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amiodarone CH$NAME: (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA052605070APH.txt b/UFZ/MSBNK-UFZ-WANA052605070APH.txt index 10b7d502f35..1ebde5c57aa 100644 --- a/UFZ/MSBNK-UFZ-WANA052605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA052605070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amiodarone CH$NAME: (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA052611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA052611C9CFPH.txt index 4c7999ad4a1..c13774eca4d 100644 --- a/UFZ/MSBNK-UFZ-WANA052611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA052611C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amiodarone CH$NAME: (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA052613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA052613D9F1PH.txt index f981923a8c7..d23caf99c11 100644 --- a/UFZ/MSBNK-UFZ-WANA052613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA052613D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amiodarone CH$NAME: (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0526155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0526155BE0PH.txt index 4986df2f5b3..496fc530883 100644 --- a/UFZ/MSBNK-UFZ-WANA0526155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0526155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amiodarone CH$NAME: (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0526213166PH.txt b/UFZ/MSBNK-UFZ-WANA0526213166PH.txt index c64c8c62d57..a34d4d82608 100644 --- a/UFZ/MSBNK-UFZ-WANA0526213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0526213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amiodarone CH$NAME: (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0526237762PH.txt b/UFZ/MSBNK-UFZ-WANA0526237762PH.txt index 797c0d06bfb..909768a006a 100644 --- a/UFZ/MSBNK-UFZ-WANA0526237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0526237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amiodarone CH$NAME: (2-butyl-1-benzofuran-3-yl)-[4-[2-(diethylamino)ethoxy]-3,5-diiodophenyl]methanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0527213166PH.txt b/UFZ/MSBNK-UFZ-WANA0527213166PH.txt index 0b50fb4bf8e..b5ccdcb43ea 100644 --- a/UFZ/MSBNK-UFZ-WANA0527213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0527213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amitriptyline CH$NAME: N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0527237762PH.txt b/UFZ/MSBNK-UFZ-WANA0527237762PH.txt index 0ec56501e12..99dc2cfffcb 100644 --- a/UFZ/MSBNK-UFZ-WANA0527237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0527237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amitriptyline CH$NAME: N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA052725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA052725AF82PH.txt index f9e171dca35..c1308f676d0 100644 --- a/UFZ/MSBNK-UFZ-WANA052725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA052725AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amitriptyline CH$NAME: N,N-dimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylidene)propan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA053603B085PM.txt b/UFZ/MSBNK-UFZ-WANA053603B085PM.txt index c670b9f4c1e..af7c15238cc 100644 --- a/UFZ/MSBNK-UFZ-WANA053603B085PM.txt +++ b/UFZ/MSBNK-UFZ-WANA053603B085PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bisoprolol CH$NAME: 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA053605070APM.txt b/UFZ/MSBNK-UFZ-WANA053605070APM.txt index baede61897f..82f5b387d57 100644 --- a/UFZ/MSBNK-UFZ-WANA053605070APM.txt +++ b/UFZ/MSBNK-UFZ-WANA053605070APM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bisoprolol CH$NAME: 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0536213166PH.txt b/UFZ/MSBNK-UFZ-WANA0536213166PH.txt index 172f4eb2289..8214b2a3273 100644 --- a/UFZ/MSBNK-UFZ-WANA0536213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0536213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bisoprolol CH$NAME: 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0536237762PH.txt b/UFZ/MSBNK-UFZ-WANA0536237762PH.txt index 623854fb4e2..aa26433a172 100644 --- a/UFZ/MSBNK-UFZ-WANA0536237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0536237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bisoprolol CH$NAME: 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA053625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA053625AF82PH.txt index 0812b3d88f6..4b6efa1bc4d 100644 --- a/UFZ/MSBNK-UFZ-WANA053625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA053625AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bisoprolol CH$NAME: 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA055701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA055701AD6CPH.txt index f4465c55ed6..44707e6e402 100644 --- a/UFZ/MSBNK-UFZ-WANA055701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA055701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Duloxetine CH$NAME: N-Methyl-gamma-(1-naphthalenyloxy)-2-thiophenepropanamine CH$NAME: N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine diff --git a/UFZ/MSBNK-UFZ-WANA055703B085PH.txt b/UFZ/MSBNK-UFZ-WANA055703B085PH.txt index 96299e1214a..e6d6749adbe 100644 --- a/UFZ/MSBNK-UFZ-WANA055703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA055703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Duloxetine CH$NAME: N-Methyl-gamma-(1-naphthalenyloxy)-2-thiophenepropanamine CH$NAME: N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine diff --git a/UFZ/MSBNK-UFZ-WANA055705070APH.txt b/UFZ/MSBNK-UFZ-WANA055705070APH.txt index 436fb460a5c..079e33e6b49 100644 --- a/UFZ/MSBNK-UFZ-WANA055705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA055705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Duloxetine CH$NAME: N-Methyl-gamma-(1-naphthalenyloxy)-2-thiophenepropanamine CH$NAME: N-methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine diff --git a/UFZ/MSBNK-UFZ-WANA055801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA055801AD6CPH.txt index ace08032526..65a506d62b2 100644 --- a/UFZ/MSBNK-UFZ-WANA055801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA055801AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: EDDP CH$NAME: 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine CH$NAME: (2Z)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine diff --git a/UFZ/MSBNK-UFZ-WANA055803B085PH.txt b/UFZ/MSBNK-UFZ-WANA055803B085PH.txt index 9f7e7504753..989b807a1ae 100644 --- a/UFZ/MSBNK-UFZ-WANA055803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA055803B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: EDDP CH$NAME: 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine CH$NAME: (2Z)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine diff --git a/UFZ/MSBNK-UFZ-WANA055805070APH.txt b/UFZ/MSBNK-UFZ-WANA055805070APH.txt index 0b225af728e..9a6d00bbbb3 100644 --- a/UFZ/MSBNK-UFZ-WANA055805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA055805070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: EDDP CH$NAME: 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine CH$NAME: (2Z)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine diff --git a/UFZ/MSBNK-UFZ-WANA0558213166PH.txt b/UFZ/MSBNK-UFZ-WANA0558213166PH.txt index 06a98d84705..d20906df2a3 100644 --- a/UFZ/MSBNK-UFZ-WANA0558213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0558213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: EDDP CH$NAME: 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine CH$NAME: (2Z)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine diff --git a/UFZ/MSBNK-UFZ-WANA0558237762PH.txt b/UFZ/MSBNK-UFZ-WANA0558237762PH.txt index 2c592846ef9..e16304d10b4 100644 --- a/UFZ/MSBNK-UFZ-WANA0558237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0558237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: EDDP CH$NAME: 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine CH$NAME: (2Z)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine diff --git a/UFZ/MSBNK-UFZ-WANA055825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA055825AF82PH.txt index 316bdec3528..206f35d1a46 100644 --- a/UFZ/MSBNK-UFZ-WANA055825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA055825AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: EDDP CH$NAME: 2-Ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine CH$NAME: (2Z)-2-ethylidene-1,5-dimethyl-3,3-diphenylpyrrolidine diff --git a/UFZ/MSBNK-UFZ-WANA056701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA056701AD6CPH.txt index 63d0ecedec3..3e19bdd7e87 100644 --- a/UFZ/MSBNK-UFZ-WANA056701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA056701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluconazole CH$NAME: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA056703B085PH.txt b/UFZ/MSBNK-UFZ-WANA056703B085PH.txt index 36b42bbbac8..228552d5e67 100644 --- a/UFZ/MSBNK-UFZ-WANA056703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA056703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluconazole CH$NAME: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA056705070APH.txt b/UFZ/MSBNK-UFZ-WANA056705070APH.txt index 733488b2309..19610426c2b 100644 --- a/UFZ/MSBNK-UFZ-WANA056705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA056705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluconazole CH$NAME: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0567213166PH.txt b/UFZ/MSBNK-UFZ-WANA0567213166PH.txt index 53325da77e4..1fe383dd9ad 100644 --- a/UFZ/MSBNK-UFZ-WANA0567213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0567213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluconazole CH$NAME: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0567237762PH.txt b/UFZ/MSBNK-UFZ-WANA0567237762PH.txt index d465aeee510..efacf5f1977 100644 --- a/UFZ/MSBNK-UFZ-WANA0567237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0567237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluconazole CH$NAME: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA056725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA056725AF82PH.txt index d9143a2fe5c..4efe8791aeb 100644 --- a/UFZ/MSBNK-UFZ-WANA056725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA056725AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluconazole CH$NAME: 2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA058001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA058001AD6CPH.txt index cceffae8c80..f91e3e99d2e 100644 --- a/UFZ/MSBNK-UFZ-WANA058001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA058001AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Loperamide CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA058003B085PH.txt b/UFZ/MSBNK-UFZ-WANA058003B085PH.txt index 22c8fa4ceea..967004265ed 100644 --- a/UFZ/MSBNK-UFZ-WANA058003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA058003B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Loperamide CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA058005070APH.txt b/UFZ/MSBNK-UFZ-WANA058005070APH.txt index 5ba224325a1..d9fa6685973 100644 --- a/UFZ/MSBNK-UFZ-WANA058005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA058005070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Loperamide CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA058011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA058011C9CFPH.txt index 17928d051be..4295b314a7b 100644 --- a/UFZ/MSBNK-UFZ-WANA058011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA058011C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Loperamide CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA058013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA058013D9F1PH.txt index ee14df41990..93e6974a5aa 100644 --- a/UFZ/MSBNK-UFZ-WANA058013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA058013D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Loperamide CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0580155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0580155BE0PH.txt index 48d44a50de5..7c89e4479bd 100644 --- a/UFZ/MSBNK-UFZ-WANA0580155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0580155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Loperamide CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0580213166PH.txt b/UFZ/MSBNK-UFZ-WANA0580213166PH.txt index 427cf2b9402..5061ea915cf 100644 --- a/UFZ/MSBNK-UFZ-WANA0580213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0580213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Loperamide CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0580237762PH.txt b/UFZ/MSBNK-UFZ-WANA0580237762PH.txt index 485733f7f2a..4ff8f0847b1 100644 --- a/UFZ/MSBNK-UFZ-WANA0580237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0580237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Loperamide CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA058025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA058025AF82PH.txt index 5d60db62fce..d9c721cbf6c 100644 --- a/UFZ/MSBNK-UFZ-WANA058025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA058025AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Loperamide CH$NAME: 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-N,N-dimethyl-2,2-diphenylbutanamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA058101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA058101AD6CPH.txt index 5f3a00730cd..16a09595188 100644 --- a/UFZ/MSBNK-UFZ-WANA058101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA058101AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lorazepam CH$NAME: 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA058103B085PH.txt b/UFZ/MSBNK-UFZ-WANA058103B085PH.txt index 254c60e0f52..467c6ddbf0f 100644 --- a/UFZ/MSBNK-UFZ-WANA058103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA058103B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lorazepam CH$NAME: 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA058105070APH.txt b/UFZ/MSBNK-UFZ-WANA058105070APH.txt index be658806880..8850282b5f8 100644 --- a/UFZ/MSBNK-UFZ-WANA058105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA058105070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lorazepam CH$NAME: 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA058111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA058111C9CFPH.txt index 0fa81749380..95a2e716f0c 100644 --- a/UFZ/MSBNK-UFZ-WANA058111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA058111C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lorazepam CH$NAME: 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA058113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA058113D9F1PH.txt index 93bd9630233..48c091b349e 100644 --- a/UFZ/MSBNK-UFZ-WANA058113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA058113D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lorazepam CH$NAME: 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0581155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0581155BE0PH.txt index 94d4e4f267d..d50e9b64793 100644 --- a/UFZ/MSBNK-UFZ-WANA0581155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0581155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Lorazepam CH$NAME: 7-chloro-5-(2-chlorophenyl)-3-hydroxy-1,3-dihydro-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0592213166PH.txt b/UFZ/MSBNK-UFZ-WANA0592213166PH.txt index 5e65dd980a7..5b95ecd32d2 100644 --- a/UFZ/MSBNK-UFZ-WANA0592213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0592213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Miconazole CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0592237762PH.txt b/UFZ/MSBNK-UFZ-WANA0592237762PH.txt index df13c1d8d08..29dda7f27e9 100644 --- a/UFZ/MSBNK-UFZ-WANA0592237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0592237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Miconazole CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA059225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA059225AF82PH.txt index e82e33a8c4a..7c84c3aa848 100644 --- a/UFZ/MSBNK-UFZ-WANA059225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA059225AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Miconazole CH$NAME: 1-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethyl]imidazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA060301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA060301AD6CPH.txt index faac2cc99cb..ff598f32a6e 100644 --- a/UFZ/MSBNK-UFZ-WANA060301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA060301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Norfloxacin CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA060303B085PH.txt b/UFZ/MSBNK-UFZ-WANA060303B085PH.txt index 5317507218f..73bb3a535d3 100644 --- a/UFZ/MSBNK-UFZ-WANA060303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA060303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Norfloxacin CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA060305070APH.txt b/UFZ/MSBNK-UFZ-WANA060305070APH.txt index e28be0bc28d..c04065388e4 100644 --- a/UFZ/MSBNK-UFZ-WANA060305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA060305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Norfloxacin CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA060311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA060311C9CFPH.txt index 12b55e4c20e..977ede9736d 100644 --- a/UFZ/MSBNK-UFZ-WANA060311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA060311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Norfloxacin CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA060313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA060313D9F1PH.txt index 816b80f8e11..5c066a0c01b 100644 --- a/UFZ/MSBNK-UFZ-WANA060313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA060313D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Norfloxacin CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0603155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0603155BE0PH.txt index b725c1573a0..fc353df399f 100644 --- a/UFZ/MSBNK-UFZ-WANA0603155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0603155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Norfloxacin CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0603213166PH.txt b/UFZ/MSBNK-UFZ-WANA0603213166PH.txt index 2eb2220ef46..f787d9c7ef1 100644 --- a/UFZ/MSBNK-UFZ-WANA0603213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0603213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Norfloxacin CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0603237762PH.txt b/UFZ/MSBNK-UFZ-WANA0603237762PH.txt index bf5c84e5358..fcfd39769ea 100644 --- a/UFZ/MSBNK-UFZ-WANA0603237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0603237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Norfloxacin CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA060325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA060325AF82PH.txt index c2f38921ada..fcb940adf99 100644 --- a/UFZ/MSBNK-UFZ-WANA060325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA060325AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Norfloxacin CH$NAME: 1-ethyl-6-fluoro-4-oxo-7-piperazin-1-ylquinoline-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0608213166PH.txt b/UFZ/MSBNK-UFZ-WANA0608213166PH.txt index 01218775771..3d25d660ddf 100644 --- a/UFZ/MSBNK-UFZ-WANA0608213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0608213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Oxazepam CH$NAME: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0608237762PH.txt b/UFZ/MSBNK-UFZ-WANA0608237762PH.txt index 0b9dcad3390..2faa4f1c3a4 100644 --- a/UFZ/MSBNK-UFZ-WANA0608237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0608237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Oxazepam CH$NAME: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA060825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA060825AF82PH.txt index 2ae5bd5a49f..655291f11cd 100644 --- a/UFZ/MSBNK-UFZ-WANA060825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA060825AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Oxazepam CH$NAME: 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA061301AD6CPH.txt index 5aaa1649b66..3bd03d0031b 100644 --- a/UFZ/MSBNK-UFZ-WANA061301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA061301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Promethazin CH$NAME: Promethazine CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA061303B085PH.txt b/UFZ/MSBNK-UFZ-WANA061303B085PH.txt index 2bb68265355..4be2f0641f2 100644 --- a/UFZ/MSBNK-UFZ-WANA061303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA061303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Promethazin CH$NAME: Promethazine CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA061305070APH.txt b/UFZ/MSBNK-UFZ-WANA061305070APH.txt index fe8b744d2ae..0488582f659 100644 --- a/UFZ/MSBNK-UFZ-WANA061305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA061305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Promethazin CH$NAME: Promethazine CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA061311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA061311C9CFPH.txt index aaf5b86131f..0447ac471e7 100644 --- a/UFZ/MSBNK-UFZ-WANA061311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA061311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Promethazin CH$NAME: Promethazine CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA061313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA061313D9F1PH.txt index bb8f4fbb771..0762f3d499c 100644 --- a/UFZ/MSBNK-UFZ-WANA061313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA061313D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Promethazin CH$NAME: Promethazine CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA0613155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0613155BE0PH.txt index 79982051b6a..22eac54e16a 100644 --- a/UFZ/MSBNK-UFZ-WANA0613155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0613155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Promethazin CH$NAME: Promethazine CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA0613213166PH.txt b/UFZ/MSBNK-UFZ-WANA0613213166PH.txt index d3c67cc4844..2c0f4ec29fc 100644 --- a/UFZ/MSBNK-UFZ-WANA0613213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0613213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Promethazin CH$NAME: Promethazine CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA0613237762PH.txt b/UFZ/MSBNK-UFZ-WANA0613237762PH.txt index b83feb86c7c..e9dfe995488 100644 --- a/UFZ/MSBNK-UFZ-WANA0613237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0613237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Promethazin CH$NAME: Promethazine CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA061325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA061325AF82PH.txt index 11ccf8cd208..91a16f71353 100644 --- a/UFZ/MSBNK-UFZ-WANA061325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA061325AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Promethazin CH$NAME: Promethazine CH$NAME: N,N-dimethyl-1-phenothiazin-10-ylpropan-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA061501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA061501AD6CPH.txt index 0cb3c752eb5..264dc8e8c6e 100644 --- a/UFZ/MSBNK-UFZ-WANA061501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA061501AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Risperidone CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061503B085PH.txt b/UFZ/MSBNK-UFZ-WANA061503B085PH.txt index afc84e518bd..f8b8c52cdcb 100644 --- a/UFZ/MSBNK-UFZ-WANA061503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA061503B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Risperidone CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061505070APH.txt b/UFZ/MSBNK-UFZ-WANA061505070APH.txt index f6fa1f9e50b..61adee696c5 100644 --- a/UFZ/MSBNK-UFZ-WANA061505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA061505070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Risperidone CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA061511C9CFPH.txt index 6ad8ec56b99..d8cde9c4e16 100644 --- a/UFZ/MSBNK-UFZ-WANA061511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA061511C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Risperidone CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA061513D9F1PH.txt index 0388070e726..24543dfa8b2 100644 --- a/UFZ/MSBNK-UFZ-WANA061513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA061513D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Risperidone CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0615155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0615155BE0PH.txt index a640a118df2..09ecf4ec224 100644 --- a/UFZ/MSBNK-UFZ-WANA0615155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0615155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Risperidone CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0615213166PH.txt b/UFZ/MSBNK-UFZ-WANA0615213166PH.txt index 90767e5ce31..2045ea60aef 100644 --- a/UFZ/MSBNK-UFZ-WANA0615213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0615213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Risperidone CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0615237762PH.txt b/UFZ/MSBNK-UFZ-WANA0615237762PH.txt index c66a276c976..7fa1569a122 100644 --- a/UFZ/MSBNK-UFZ-WANA0615237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0615237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Risperidone CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA061525AF82PH.txt index 475ce8adde6..012824f237d 100644 --- a/UFZ/MSBNK-UFZ-WANA061525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA061525AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Risperidone CH$NAME: 3-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA061811C9CFPH.txt index 292e68158fc..fd2c42c1b5b 100644 --- a/UFZ/MSBNK-UFZ-WANA061811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA061811C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Telmisartan CH$NAME: 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA061813D9F1PH.txt index 2831b7b4296..25d0590da22 100644 --- a/UFZ/MSBNK-UFZ-WANA061813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA061813D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Telmisartan CH$NAME: 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0618155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0618155BE0PH.txt index 4a0fd811fc4..9ee99cf8c64 100644 --- a/UFZ/MSBNK-UFZ-WANA0618155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0618155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Telmisartan CH$NAME: 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0618213166PH.txt b/UFZ/MSBNK-UFZ-WANA0618213166PH.txt index a8a90c39c48..14b76995ab8 100644 --- a/UFZ/MSBNK-UFZ-WANA0618213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0618213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Telmisartan CH$NAME: 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0618237762PH.txt b/UFZ/MSBNK-UFZ-WANA0618237762PH.txt index 05a7387d85f..eb08028faad 100644 --- a/UFZ/MSBNK-UFZ-WANA0618237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0618237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Telmisartan CH$NAME: 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA061825AF82PH.txt index 85f0b8d08ef..7286f6f7704 100644 --- a/UFZ/MSBNK-UFZ-WANA061825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA061825AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Telmisartan CH$NAME: 2-[4-[[4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propylbenzimidazol-1-yl]methyl]phenyl]benzoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA061901AD6CPH.txt index 624e64f342e..1c0496a50c7 100644 --- a/UFZ/MSBNK-UFZ-WANA061901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA061901AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Temazepam CH$NAME: 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061903B085PH.txt b/UFZ/MSBNK-UFZ-WANA061903B085PH.txt index 011a568ad22..377a66823d8 100644 --- a/UFZ/MSBNK-UFZ-WANA061903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA061903B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Temazepam CH$NAME: 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061905070APH.txt b/UFZ/MSBNK-UFZ-WANA061905070APH.txt index 11aaa0da0a4..08dc66bfff3 100644 --- a/UFZ/MSBNK-UFZ-WANA061905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA061905070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Temazepam CH$NAME: 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA061911C9CFPH.txt index dfbff5c06c9..87629df69b9 100644 --- a/UFZ/MSBNK-UFZ-WANA061911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA061911C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Temazepam CH$NAME: 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA061913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA061913D9F1PH.txt index 6fa68940b64..0d0eee7f724 100644 --- a/UFZ/MSBNK-UFZ-WANA061913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA061913D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Temazepam CH$NAME: 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0619155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0619155BE0PH.txt index 9f3dcb04aaa..3f805a2d806 100644 --- a/UFZ/MSBNK-UFZ-WANA0619155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0619155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Temazepam CH$NAME: 7-chloro-3-hydroxy-1-methyl-5-phenyl-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA064901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA064901AD6CPH.txt index 598b0b3a522..7474e7f6bc3 100644 --- a/UFZ/MSBNK-UFZ-WANA064901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA064901AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: o-Toluidine CH$NAME: 2-methylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA064903B085PH.txt b/UFZ/MSBNK-UFZ-WANA064903B085PH.txt index 478c6f0870f..dc8f5dc9e16 100644 --- a/UFZ/MSBNK-UFZ-WANA064903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA064903B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: o-Toluidine CH$NAME: 2-methylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA064905070APH.txt b/UFZ/MSBNK-UFZ-WANA064905070APH.txt index f9339979c4e..6865cbb8010 100644 --- a/UFZ/MSBNK-UFZ-WANA064905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA064905070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: o-Toluidine CH$NAME: 2-methylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA064911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA064911C9CFPH.txt index a4b523a78ea..f724091ae39 100644 --- a/UFZ/MSBNK-UFZ-WANA064911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA064911C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: o-Toluidine CH$NAME: 2-methylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA064913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA064913D9F1PH.txt index f6d8b1f9288..f042bdac9d0 100644 --- a/UFZ/MSBNK-UFZ-WANA064913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA064913D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: o-Toluidine CH$NAME: 2-methylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0649155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0649155BE0PH.txt index 811e4320ad5..2238d4f143b 100644 --- a/UFZ/MSBNK-UFZ-WANA0649155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0649155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: o-Toluidine CH$NAME: 2-methylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0649213166PH.txt b/UFZ/MSBNK-UFZ-WANA0649213166PH.txt index dfd3cadbfb0..cfc5dabaaa7 100644 --- a/UFZ/MSBNK-UFZ-WANA0649213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0649213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: o-Toluidine CH$NAME: 2-methylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0649237762PH.txt b/UFZ/MSBNK-UFZ-WANA0649237762PH.txt index b9e2acfa8d4..787faaf777d 100644 --- a/UFZ/MSBNK-UFZ-WANA0649237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0649237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: o-Toluidine CH$NAME: 2-methylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA064925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA064925AF82PH.txt index 87ad2884bd7..d850fe4ef49 100644 --- a/UFZ/MSBNK-UFZ-WANA064925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA064925AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: o-Toluidine CH$NAME: 2-methylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA079601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA079601AD6CPH.txt index e000e568152..afd2287f15d 100644 --- a/UFZ/MSBNK-UFZ-WANA079601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA079601AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dicyclohexylphthalate CH$NAME: Dicyclohexyl phthalate CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA079603B085PH.txt b/UFZ/MSBNK-UFZ-WANA079603B085PH.txt index 44abcc29951..d377cd7ae8d 100644 --- a/UFZ/MSBNK-UFZ-WANA079603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA079603B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dicyclohexylphthalate CH$NAME: Dicyclohexyl phthalate CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA079605070APH.txt b/UFZ/MSBNK-UFZ-WANA079605070APH.txt index d6f180fb774..0e8e971fc9e 100644 --- a/UFZ/MSBNK-UFZ-WANA079605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA079605070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dicyclohexylphthalate CH$NAME: Dicyclohexyl phthalate CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA079611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA079611C9CFPH.txt index e83255811c5..25ddce6427c 100644 --- a/UFZ/MSBNK-UFZ-WANA079611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA079611C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dicyclohexylphthalate CH$NAME: Dicyclohexyl phthalate CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA079613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA079613D9F1PH.txt index 6a8ca359701..60d4fedd13b 100644 --- a/UFZ/MSBNK-UFZ-WANA079613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA079613D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dicyclohexylphthalate CH$NAME: Dicyclohexyl phthalate CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA0796155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0796155BE0PH.txt index 8d38ad160fd..41d67b66fef 100644 --- a/UFZ/MSBNK-UFZ-WANA0796155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0796155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dicyclohexylphthalate CH$NAME: Dicyclohexyl phthalate CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA0796213166PH.txt b/UFZ/MSBNK-UFZ-WANA0796213166PH.txt index 072f2dd5e73..f586e9782e2 100644 --- a/UFZ/MSBNK-UFZ-WANA0796213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0796213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dicyclohexylphthalate CH$NAME: Dicyclohexyl phthalate CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA0796237762PH.txt b/UFZ/MSBNK-UFZ-WANA0796237762PH.txt index 8812ccb1d9c..a2dc8799ddf 100644 --- a/UFZ/MSBNK-UFZ-WANA0796237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0796237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dicyclohexylphthalate CH$NAME: Dicyclohexyl phthalate CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA079625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA079625AF82PH.txt index ffccd6fa03f..6b9f1cb0b59 100644 --- a/UFZ/MSBNK-UFZ-WANA079625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA079625AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dicyclohexylphthalate CH$NAME: Dicyclohexyl phthalate CH$NAME: dicyclohexyl benzene-1,2-dicarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA081301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA081301AD6CPH.txt index 44d9a2c6145..d19c82309ef 100644 --- a/UFZ/MSBNK-UFZ-WANA081301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA081301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Triethylphosphate CH$NAME: triethyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA081303B085PH.txt b/UFZ/MSBNK-UFZ-WANA081303B085PH.txt index e2e6874708e..c2fb164b0b9 100644 --- a/UFZ/MSBNK-UFZ-WANA081303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA081303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Triethylphosphate CH$NAME: triethyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA081305070APH.txt b/UFZ/MSBNK-UFZ-WANA081305070APH.txt index e42a7772c5d..63d825590d6 100644 --- a/UFZ/MSBNK-UFZ-WANA081305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA081305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Triethylphosphate CH$NAME: triethyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA081311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA081311C9CFPH.txt index 3f7e0c7fe24..26e084f0afe 100644 --- a/UFZ/MSBNK-UFZ-WANA081311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA081311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Triethylphosphate CH$NAME: triethyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA081313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA081313D9F1PH.txt index f45e00e8159..2fb2771610a 100644 --- a/UFZ/MSBNK-UFZ-WANA081313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA081313D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Triethylphosphate CH$NAME: triethyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0813155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0813155BE0PH.txt index e813d10cb5a..592dfedb5e8 100644 --- a/UFZ/MSBNK-UFZ-WANA0813155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0813155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Triethylphosphate CH$NAME: triethyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA081401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA081401AD6CPH.txt index 4f203e3fca5..cc65ca89887 100644 --- a/UFZ/MSBNK-UFZ-WANA081401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA081401AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tris(2-ethylhexl)phosphate CH$NAME: tris(2-ethylhexyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA081403B085PH.txt b/UFZ/MSBNK-UFZ-WANA081403B085PH.txt index d0c57df647f..e944a8d2281 100644 --- a/UFZ/MSBNK-UFZ-WANA081403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA081403B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tris(2-ethylhexl)phosphate CH$NAME: tris(2-ethylhexyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA081405070APH.txt b/UFZ/MSBNK-UFZ-WANA081405070APH.txt index 51ab28a2e28..69777850aaa 100644 --- a/UFZ/MSBNK-UFZ-WANA081405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA081405070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tris(2-ethylhexl)phosphate CH$NAME: tris(2-ethylhexyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA081411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA081411C9CFPH.txt index f825ff6e0d6..bdd9d413827 100644 --- a/UFZ/MSBNK-UFZ-WANA081411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA081411C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tris(2-ethylhexl)phosphate CH$NAME: tris(2-ethylhexyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA081413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA081413D9F1PH.txt index 3b6ba275389..9c3e2d13a97 100644 --- a/UFZ/MSBNK-UFZ-WANA081413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA081413D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tris(2-ethylhexl)phosphate CH$NAME: tris(2-ethylhexyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0814155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0814155BE0PH.txt index 5d7383545b1..5d32a149fca 100644 --- a/UFZ/MSBNK-UFZ-WANA0814155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0814155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tris(2-ethylhexl)phosphate CH$NAME: tris(2-ethylhexyl) phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA081501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA081501AD6CPH.txt index 60f9bba130e..11b52dd1b9f 100644 --- a/UFZ/MSBNK-UFZ-WANA081501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA081501AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tricresylphosphate CH$NAME: Tricresyl phosphate CH$NAME: tris(4-methylphenyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA081503B085PH.txt b/UFZ/MSBNK-UFZ-WANA081503B085PH.txt index 84b9204c136..a7532ae324b 100644 --- a/UFZ/MSBNK-UFZ-WANA081503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA081503B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tricresylphosphate CH$NAME: Tricresyl phosphate CH$NAME: tris(4-methylphenyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA081505070APH.txt b/UFZ/MSBNK-UFZ-WANA081505070APH.txt index f5b17d076a9..94dfc996378 100644 --- a/UFZ/MSBNK-UFZ-WANA081505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA081505070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tricresylphosphate CH$NAME: Tricresyl phosphate CH$NAME: tris(4-methylphenyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA081511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA081511C9CFPH.txt index 4629d5857b4..fb1f4a132f3 100644 --- a/UFZ/MSBNK-UFZ-WANA081511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA081511C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tricresylphosphate CH$NAME: Tricresyl phosphate CH$NAME: tris(4-methylphenyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA081513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA081513D9F1PH.txt index 0899699ea54..43ee5e93886 100644 --- a/UFZ/MSBNK-UFZ-WANA081513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA081513D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tricresylphosphate CH$NAME: Tricresyl phosphate CH$NAME: tris(4-methylphenyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0815155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0815155BE0PH.txt index 99ab09eff3f..5573e460a8c 100644 --- a/UFZ/MSBNK-UFZ-WANA0815155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0815155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tricresylphosphate CH$NAME: Tricresyl phosphate CH$NAME: tris(4-methylphenyl) phosphate diff --git a/UFZ/MSBNK-UFZ-WANA086601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA086601AD6CPH.txt index 7545601b49e..173fb50295e 100644 --- a/UFZ/MSBNK-UFZ-WANA086601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA086601AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenthion CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA086603B085PH.txt b/UFZ/MSBNK-UFZ-WANA086603B085PH.txt index 271575b6957..b87268dc911 100644 --- a/UFZ/MSBNK-UFZ-WANA086603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA086603B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenthion CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA086605070APH.txt b/UFZ/MSBNK-UFZ-WANA086605070APH.txt index 0d9999370df..f1df3429a0d 100644 --- a/UFZ/MSBNK-UFZ-WANA086605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA086605070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenthion CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA086611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA086611C9CFPH.txt index bebc287a8fb..53bfe5096f4 100644 --- a/UFZ/MSBNK-UFZ-WANA086611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA086611C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenthion CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA086613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA086613D9F1PH.txt index c9f93cd246c..60a367d46ef 100644 --- a/UFZ/MSBNK-UFZ-WANA086613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA086613D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenthion CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0866155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0866155BE0PH.txt index 4b6274582c4..2df85f7405e 100644 --- a/UFZ/MSBNK-UFZ-WANA0866155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0866155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenthion CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0866213166PH.txt b/UFZ/MSBNK-UFZ-WANA0866213166PH.txt index 43174a11f88..9bea0f67104 100644 --- a/UFZ/MSBNK-UFZ-WANA0866213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0866213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenthion CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0866237762PH.txt b/UFZ/MSBNK-UFZ-WANA0866237762PH.txt index ad1e4f2555a..e01a324df54 100644 --- a/UFZ/MSBNK-UFZ-WANA0866237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0866237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenthion CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA086625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA086625AF82PH.txt index 3e036ea00fc..c7f379f112e 100644 --- a/UFZ/MSBNK-UFZ-WANA086625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA086625AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenthion CH$NAME: dimethoxy-(3-methyl-4-methylsulfanylphenoxy)-sulfanylidene-lambda5-phosphane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA088401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA088401AD6CPH.txt index d2bed72811b..da090ee3ab0 100644 --- a/UFZ/MSBNK-UFZ-WANA088401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA088401AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Di-n-butyl phosphate CH$NAME: Dibutyl phosphate CH$NAME: dibutyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA088403B085PH.txt b/UFZ/MSBNK-UFZ-WANA088403B085PH.txt index 0841a2d3bd9..287f0ee1193 100644 --- a/UFZ/MSBNK-UFZ-WANA088403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA088403B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Di-n-butyl phosphate CH$NAME: Dibutyl phosphate CH$NAME: dibutyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA088405070APH.txt b/UFZ/MSBNK-UFZ-WANA088405070APH.txt index 07ed346308e..84aae56060a 100644 --- a/UFZ/MSBNK-UFZ-WANA088405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA088405070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Di-n-butyl phosphate CH$NAME: Dibutyl phosphate CH$NAME: dibutyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA088411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA088411C9CFPH.txt index bae4c59e3fc..714a5ecd4d2 100644 --- a/UFZ/MSBNK-UFZ-WANA088411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA088411C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Di-n-butyl phosphate CH$NAME: Dibutyl phosphate CH$NAME: dibutyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA088413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA088413D9F1PH.txt index c90609ff212..e0cb84a5d51 100644 --- a/UFZ/MSBNK-UFZ-WANA088413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA088413D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Di-n-butyl phosphate CH$NAME: Dibutyl phosphate CH$NAME: dibutyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0884155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0884155BE0PH.txt index fba5f9cb326..d6d110162a2 100644 --- a/UFZ/MSBNK-UFZ-WANA0884155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0884155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Di-n-butyl phosphate CH$NAME: Dibutyl phosphate CH$NAME: dibutyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0884213166PH.txt b/UFZ/MSBNK-UFZ-WANA0884213166PH.txt index bdef7b9ac6c..7c89b076367 100644 --- a/UFZ/MSBNK-UFZ-WANA0884213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0884213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Di-n-butyl phosphate CH$NAME: Dibutyl phosphate CH$NAME: dibutyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA0884237762PH.txt b/UFZ/MSBNK-UFZ-WANA0884237762PH.txt index 26aa65ec8a6..f30f1c4900f 100644 --- a/UFZ/MSBNK-UFZ-WANA0884237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0884237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Di-n-butyl phosphate CH$NAME: Dibutyl phosphate CH$NAME: dibutyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA088425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA088425AF82PH.txt index 3ceb7443421..79d31150572 100644 --- a/UFZ/MSBNK-UFZ-WANA088425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA088425AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Di-n-butyl phosphate CH$NAME: Dibutyl phosphate CH$NAME: dibutyl hydrogen phosphate diff --git a/UFZ/MSBNK-UFZ-WANA091201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA091201AD6CPH.txt index ae7c76dbc8b..ea941e19c89 100644 --- a/UFZ/MSBNK-UFZ-WANA091201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA091201AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prosulfuron CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA091203B085PH.txt b/UFZ/MSBNK-UFZ-WANA091203B085PH.txt index 9dc6365a1cd..fd16348ecdc 100644 --- a/UFZ/MSBNK-UFZ-WANA091203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA091203B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prosulfuron CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA091205070APH.txt b/UFZ/MSBNK-UFZ-WANA091205070APH.txt index 35a1343943d..c68b06eef94 100644 --- a/UFZ/MSBNK-UFZ-WANA091205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA091205070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prosulfuron CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0912213166PH.txt b/UFZ/MSBNK-UFZ-WANA0912213166PH.txt index db6920e68e4..9a6830b79d4 100644 --- a/UFZ/MSBNK-UFZ-WANA0912213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0912213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prosulfuron CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA0912237762PH.txt b/UFZ/MSBNK-UFZ-WANA0912237762PH.txt index 3eb9fc6b692..6af1cd293c9 100644 --- a/UFZ/MSBNK-UFZ-WANA0912237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0912237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prosulfuron CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA091225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA091225AF82PH.txt index 07c55fa3d79..eaa7a05b3df 100644 --- a/UFZ/MSBNK-UFZ-WANA091225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA091225AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prosulfuron CH$NAME: 1-(4-methoxy-6-methyl-1,3,5-triazin-2-yl)-3-[2-(3,3,3-trifluoropropyl)phenyl]sulfonylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA091701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA091701AD6CPH.txt index 23383094ac5..405380d1150 100644 --- a/UFZ/MSBNK-UFZ-WANA091701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA091701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acetochlor CH$NAME: 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA091703B085PH.txt b/UFZ/MSBNK-UFZ-WANA091703B085PH.txt index 967fc8c7cbb..e59f738e0e4 100644 --- a/UFZ/MSBNK-UFZ-WANA091703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA091703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acetochlor CH$NAME: 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA091705070APH.txt b/UFZ/MSBNK-UFZ-WANA091705070APH.txt index 093d927b7a4..f7129b06af3 100644 --- a/UFZ/MSBNK-UFZ-WANA091705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA091705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acetochlor CH$NAME: 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA096601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA096601AD6CPH.txt index f01fcd43853..8abe7f93668 100644 --- a/UFZ/MSBNK-UFZ-WANA096601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA096601AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Thiophanate-methyl CH$NAME: CID 3085 CH$NAME: N`-methoxycarbonyl-N-[2-[(N-methoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid diff --git a/UFZ/MSBNK-UFZ-WANA096603B085PH.txt b/UFZ/MSBNK-UFZ-WANA096603B085PH.txt index a5291a23f42..9613d08bc34 100644 --- a/UFZ/MSBNK-UFZ-WANA096603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA096603B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Thiophanate-methyl CH$NAME: CID 3085 CH$NAME: N`-methoxycarbonyl-N-[2-[(N-methoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid diff --git a/UFZ/MSBNK-UFZ-WANA096605070APH.txt b/UFZ/MSBNK-UFZ-WANA096605070APH.txt index f8e9d51a367..f94ed000e89 100644 --- a/UFZ/MSBNK-UFZ-WANA096605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA096605070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Thiophanate-methyl CH$NAME: CID 3085 CH$NAME: N`-methoxycarbonyl-N-[2-[(N-methoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid diff --git a/UFZ/MSBNK-UFZ-WANA0966213166PH.txt b/UFZ/MSBNK-UFZ-WANA0966213166PH.txt index e9b9a7a8a6f..0f11d73e0b2 100644 --- a/UFZ/MSBNK-UFZ-WANA0966213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0966213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Thiophanate-methyl CH$NAME: CID 3085 CH$NAME: N`-methoxycarbonyl-N-[2-[(N-methoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid diff --git a/UFZ/MSBNK-UFZ-WANA0966237762PH.txt b/UFZ/MSBNK-UFZ-WANA0966237762PH.txt index 77f4922931a..6653cd364f2 100644 --- a/UFZ/MSBNK-UFZ-WANA0966237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0966237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Thiophanate-methyl CH$NAME: CID 3085 CH$NAME: N`-methoxycarbonyl-N-[2-[(N-methoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid diff --git a/UFZ/MSBNK-UFZ-WANA096625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA096625AF82PH.txt index 26c6572ba97..9451e1a7745 100644 --- a/UFZ/MSBNK-UFZ-WANA096625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA096625AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Thiophanate-methyl CH$NAME: CID 3085 CH$NAME: N`-methoxycarbonyl-N-[2-[(N-methoxycarbonyl-C-sulfanylcarbonimidoyl)amino]phenyl]carbamimidothioic acid diff --git a/UFZ/MSBNK-UFZ-WANA098601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA098601AD6CPH.txt index feb8cfb40ff..7a37355ea95 100644 --- a/UFZ/MSBNK-UFZ-WANA098601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA098601AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate CH$NAME: 2-(Thiocyanomethylthio)benzothiazole CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate diff --git a/UFZ/MSBNK-UFZ-WANA098603B085PH.txt b/UFZ/MSBNK-UFZ-WANA098603B085PH.txt index e975f642f23..5f9c42fff55 100644 --- a/UFZ/MSBNK-UFZ-WANA098603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA098603B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate CH$NAME: 2-(Thiocyanomethylthio)benzothiazole CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate diff --git a/UFZ/MSBNK-UFZ-WANA098605070APH.txt b/UFZ/MSBNK-UFZ-WANA098605070APH.txt index f533addf2ad..53ce7da5fb1 100644 --- a/UFZ/MSBNK-UFZ-WANA098605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA098605070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate CH$NAME: 2-(Thiocyanomethylthio)benzothiazole CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate diff --git a/UFZ/MSBNK-UFZ-WANA098611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA098611C9CFPH.txt index edac1aeeef9..251c97f2621 100644 --- a/UFZ/MSBNK-UFZ-WANA098611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA098611C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate CH$NAME: 2-(Thiocyanomethylthio)benzothiazole CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate diff --git a/UFZ/MSBNK-UFZ-WANA098613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA098613D9F1PH.txt index d36e5bac66f..07f5e8559a0 100644 --- a/UFZ/MSBNK-UFZ-WANA098613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA098613D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate CH$NAME: 2-(Thiocyanomethylthio)benzothiazole CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate diff --git a/UFZ/MSBNK-UFZ-WANA0986155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0986155BE0PH.txt index 702afd944da..f05f04add54 100644 --- a/UFZ/MSBNK-UFZ-WANA0986155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0986155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate CH$NAME: 2-(Thiocyanomethylthio)benzothiazole CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate diff --git a/UFZ/MSBNK-UFZ-WANA0986213166PH.txt b/UFZ/MSBNK-UFZ-WANA0986213166PH.txt index 6e3d4338f4a..e42037b66ab 100644 --- a/UFZ/MSBNK-UFZ-WANA0986213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0986213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate CH$NAME: 2-(Thiocyanomethylthio)benzothiazole CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate diff --git a/UFZ/MSBNK-UFZ-WANA0986237762PH.txt b/UFZ/MSBNK-UFZ-WANA0986237762PH.txt index 870fef7db3f..c0a5214c69b 100644 --- a/UFZ/MSBNK-UFZ-WANA0986237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0986237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate CH$NAME: 2-(Thiocyanomethylthio)benzothiazole CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate diff --git a/UFZ/MSBNK-UFZ-WANA098625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA098625AF82PH.txt index 3bb51f5c2da..ccd704b8b39 100644 --- a/UFZ/MSBNK-UFZ-WANA098625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA098625AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: (Benzothiazol-2-ylthio)methyl thiocyanate CH$NAME: 2-(Thiocyanomethylthio)benzothiazole CH$NAME: 1,3-benzothiazol-2-ylsulfanylmethyl thiocyanate diff --git a/UFZ/MSBNK-UFZ-WANA098711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA098711C9CFPH.txt index 4da33ba9346..41b3e6ff3cb 100644 --- a/UFZ/MSBNK-UFZ-WANA098711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA098711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: DCOIT CH$NAME: Kathon 930 CH$NAME: 4,5-dichloro-2-octyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA098713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA098713D9F1PH.txt index 786cc4cb99b..58fc6543198 100644 --- a/UFZ/MSBNK-UFZ-WANA098713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA098713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: DCOIT CH$NAME: Kathon 930 CH$NAME: 4,5-dichloro-2-octyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA0987155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA0987155BE0PH.txt index 16266c0f19e..f7102eb6f26 100644 --- a/UFZ/MSBNK-UFZ-WANA0987155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0987155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: DCOIT CH$NAME: Kathon 930 CH$NAME: 4,5-dichloro-2-octyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA0987213166PH.txt b/UFZ/MSBNK-UFZ-WANA0987213166PH.txt index c6618a9095e..4a82094720e 100644 --- a/UFZ/MSBNK-UFZ-WANA0987213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0987213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: DCOIT CH$NAME: Kathon 930 CH$NAME: 4,5-dichloro-2-octyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA0987237762PH.txt b/UFZ/MSBNK-UFZ-WANA0987237762PH.txt index 29c8134bd31..f7f64fb9f41 100644 --- a/UFZ/MSBNK-UFZ-WANA0987237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA0987237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: DCOIT CH$NAME: Kathon 930 CH$NAME: 4,5-dichloro-2-octyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA098725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA098725AF82PH.txt index 32eab61ef22..8259b08ffa6 100644 --- a/UFZ/MSBNK-UFZ-WANA098725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA098725AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: DCOIT CH$NAME: Kathon 930 CH$NAME: 4,5-dichloro-2-octyl-1,2-thiazol-3-one diff --git a/UFZ/MSBNK-UFZ-WANA126801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA126801AD6CPH.txt index 246415817d5..c633264c53b 100644 --- a/UFZ/MSBNK-UFZ-WANA126801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA126801AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Isophorone CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA126803B085PH.txt b/UFZ/MSBNK-UFZ-WANA126803B085PH.txt index d889c7127e9..c777c95d786 100644 --- a/UFZ/MSBNK-UFZ-WANA126803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA126803B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Isophorone CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA126805070APH.txt b/UFZ/MSBNK-UFZ-WANA126805070APH.txt index 6fa3f08c9b7..d69a37f5838 100644 --- a/UFZ/MSBNK-UFZ-WANA126805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA126805070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Isophorone CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA126811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA126811C9CFPH.txt index 4238d80eb18..938682225fa 100644 --- a/UFZ/MSBNK-UFZ-WANA126811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA126811C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Isophorone CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA126813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA126813D9F1PH.txt index 5e9d6a05a6b..fd5d4a7bc96 100644 --- a/UFZ/MSBNK-UFZ-WANA126813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA126813D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Isophorone CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA1268155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA1268155BE0PH.txt index dadf52101a2..421bc520730 100644 --- a/UFZ/MSBNK-UFZ-WANA1268155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1268155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Isophorone CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA1268213166PH.txt b/UFZ/MSBNK-UFZ-WANA1268213166PH.txt index 691baa2b1cb..ddd67ab406b 100644 --- a/UFZ/MSBNK-UFZ-WANA1268213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1268213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Isophorone CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA1268237762PH.txt b/UFZ/MSBNK-UFZ-WANA1268237762PH.txt index c04797bf116..1573a5d6130 100644 --- a/UFZ/MSBNK-UFZ-WANA1268237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1268237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Isophorone CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA126825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA126825AF82PH.txt index 89c540ff0ef..0565eca0aac 100644 --- a/UFZ/MSBNK-UFZ-WANA126825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA126825AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Isophorone CH$NAME: 3,5,5-trimethylcyclohex-2-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA129001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA129001AD6CPH.txt index 2a7715626ae..259fc548cdc 100644 --- a/UFZ/MSBNK-UFZ-WANA129001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA129001AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Aniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H7N diff --git a/UFZ/MSBNK-UFZ-WANA129003B085PH.txt b/UFZ/MSBNK-UFZ-WANA129003B085PH.txt index e869f49f699..3ff5f6f3463 100644 --- a/UFZ/MSBNK-UFZ-WANA129003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA129003B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Aniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H7N diff --git a/UFZ/MSBNK-UFZ-WANA129005070APH.txt b/UFZ/MSBNK-UFZ-WANA129005070APH.txt index 59893d59bd6..7a3c3ec2ed5 100644 --- a/UFZ/MSBNK-UFZ-WANA129005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA129005070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Aniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H7N diff --git a/UFZ/MSBNK-UFZ-WANA129011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA129011C9CFPH.txt index f6933058aa6..3b8531dcd13 100644 --- a/UFZ/MSBNK-UFZ-WANA129011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA129011C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Aniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H7N diff --git a/UFZ/MSBNK-UFZ-WANA129013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA129013D9F1PH.txt index 0122f45bd58..d544c552b04 100644 --- a/UFZ/MSBNK-UFZ-WANA129013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA129013D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Aniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H7N diff --git a/UFZ/MSBNK-UFZ-WANA1290155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA1290155BE0PH.txt index 41b05856279..ca8fdc6f6d3 100644 --- a/UFZ/MSBNK-UFZ-WANA1290155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1290155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Aniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H7N diff --git a/UFZ/MSBNK-UFZ-WANA1290213166PH.txt b/UFZ/MSBNK-UFZ-WANA1290213166PH.txt index 3a3acb5268d..a643e5bb097 100644 --- a/UFZ/MSBNK-UFZ-WANA1290213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1290213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Aniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H7N diff --git a/UFZ/MSBNK-UFZ-WANA1290237762PH.txt b/UFZ/MSBNK-UFZ-WANA1290237762PH.txt index e07a7e0db95..d6b19ffd979 100644 --- a/UFZ/MSBNK-UFZ-WANA1290237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1290237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Aniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H7N diff --git a/UFZ/MSBNK-UFZ-WANA129025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA129025AF82PH.txt index 6cb89a03ff2..c219339b987 100644 --- a/UFZ/MSBNK-UFZ-WANA129025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA129025AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Aniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H7N diff --git a/UFZ/MSBNK-UFZ-WANA131701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA131701AD6CPH.txt index 1c74ffaa4e9..4140c64aa81 100644 --- a/UFZ/MSBNK-UFZ-WANA131701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA131701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzidine CH$NAME: 4-(4-aminophenyl)aniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA131703B085PH.txt b/UFZ/MSBNK-UFZ-WANA131703B085PH.txt index bae0d81ec05..da59fce5bd1 100644 --- a/UFZ/MSBNK-UFZ-WANA131703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA131703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzidine CH$NAME: 4-(4-aminophenyl)aniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA131705070APH.txt b/UFZ/MSBNK-UFZ-WANA131705070APH.txt index a570ad8a1d1..b76b090dbac 100644 --- a/UFZ/MSBNK-UFZ-WANA131705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA131705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzidine CH$NAME: 4-(4-aminophenyl)aniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA131711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA131711C9CFPH.txt index dbb6e9b5724..19964fcb763 100644 --- a/UFZ/MSBNK-UFZ-WANA131711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA131711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzidine CH$NAME: 4-(4-aminophenyl)aniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA131713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA131713D9F1PH.txt index 8f48fae0f09..78305d00388 100644 --- a/UFZ/MSBNK-UFZ-WANA131713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA131713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzidine CH$NAME: 4-(4-aminophenyl)aniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA1317155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA1317155BE0PH.txt index b0befeb5fdb..5285bc2e5e5 100644 --- a/UFZ/MSBNK-UFZ-WANA1317155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1317155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzidine CH$NAME: 4-(4-aminophenyl)aniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA1317213166PH.txt b/UFZ/MSBNK-UFZ-WANA1317213166PH.txt index 63e48c2b644..ffb10889c0e 100644 --- a/UFZ/MSBNK-UFZ-WANA1317213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1317213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzidine CH$NAME: 4-(4-aminophenyl)aniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA1317237762PH.txt b/UFZ/MSBNK-UFZ-WANA1317237762PH.txt index c9ddfb63f41..2f2df8c80a9 100644 --- a/UFZ/MSBNK-UFZ-WANA1317237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1317237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzidine CH$NAME: 4-(4-aminophenyl)aniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA131725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA131725AF82PH.txt index 82da158e579..1c5819a1abf 100644 --- a/UFZ/MSBNK-UFZ-WANA131725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA131725AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzidine CH$NAME: 4-(4-aminophenyl)aniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA132101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA132101AD6CPH.txt index 5229cd8c7ed..e99404b9136 100644 --- a/UFZ/MSBNK-UFZ-WANA132101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA132101AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 1-Naphthylamine CH$NAME: naphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA132103B085PH.txt b/UFZ/MSBNK-UFZ-WANA132103B085PH.txt index ea1a3ebdce6..200822d527c 100644 --- a/UFZ/MSBNK-UFZ-WANA132103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA132103B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 1-Naphthylamine CH$NAME: naphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA132105070APH.txt b/UFZ/MSBNK-UFZ-WANA132105070APH.txt index 8898925d283..2923f7b19e8 100644 --- a/UFZ/MSBNK-UFZ-WANA132105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA132105070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 1-Naphthylamine CH$NAME: naphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA132111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA132111C9CFPH.txt index c0e933c5d54..23c7d7fbea7 100644 --- a/UFZ/MSBNK-UFZ-WANA132111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA132111C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 1-Naphthylamine CH$NAME: naphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA132113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA132113D9F1PH.txt index a39b87831e2..088c1848fe7 100644 --- a/UFZ/MSBNK-UFZ-WANA132113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA132113D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 1-Naphthylamine CH$NAME: naphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA1321155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA1321155BE0PH.txt index 990f2a4a600..28caa9f5b7e 100644 --- a/UFZ/MSBNK-UFZ-WANA1321155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1321155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 1-Naphthylamine CH$NAME: naphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA1321213166PH.txt b/UFZ/MSBNK-UFZ-WANA1321213166PH.txt index 87b24de4d06..1c836809774 100644 --- a/UFZ/MSBNK-UFZ-WANA1321213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1321213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 1-Naphthylamine CH$NAME: naphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA1321237762PH.txt b/UFZ/MSBNK-UFZ-WANA1321237762PH.txt index 439e68a3f4f..9025a9646ef 100644 --- a/UFZ/MSBNK-UFZ-WANA1321237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1321237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 1-Naphthylamine CH$NAME: naphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA132125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA132125AF82PH.txt index 2d4a1946bcc..df07a6740c4 100644 --- a/UFZ/MSBNK-UFZ-WANA132125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA132125AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 1-Naphthylamine CH$NAME: naphthalen-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA139101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA139101AD6CPH.txt index a149ca644f0..d011fcaf299 100644 --- a/UFZ/MSBNK-UFZ-WANA139101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA139101AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx) CH$NAME: Meiqx CH$NAME: 3,8-dimethylimidazo[4,5-f]quinoxalin-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA139103B085PH.txt b/UFZ/MSBNK-UFZ-WANA139103B085PH.txt index 74650cdb675..cd3755afb6e 100644 --- a/UFZ/MSBNK-UFZ-WANA139103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA139103B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx) CH$NAME: Meiqx CH$NAME: 3,8-dimethylimidazo[4,5-f]quinoxalin-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA139105070APH.txt b/UFZ/MSBNK-UFZ-WANA139105070APH.txt index 42d5c1e287b..32d650192a0 100644 --- a/UFZ/MSBNK-UFZ-WANA139105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA139105070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx) CH$NAME: Meiqx CH$NAME: 3,8-dimethylimidazo[4,5-f]quinoxalin-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA1391213166PH.txt b/UFZ/MSBNK-UFZ-WANA1391213166PH.txt index 5bac7191e29..7ecdb29656a 100644 --- a/UFZ/MSBNK-UFZ-WANA1391213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1391213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx) CH$NAME: Meiqx CH$NAME: 3,8-dimethylimidazo[4,5-f]quinoxalin-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA1391237762PH.txt b/UFZ/MSBNK-UFZ-WANA1391237762PH.txt index 689efd5966f..296d70de5ab 100644 --- a/UFZ/MSBNK-UFZ-WANA1391237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA1391237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx) CH$NAME: Meiqx CH$NAME: 3,8-dimethylimidazo[4,5-f]quinoxalin-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA139125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA139125AF82PH.txt index cab952dfe7d..44700a58257 100644 --- a/UFZ/MSBNK-UFZ-WANA139125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA139125AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Amino-3,8-dimethylimidazo-[4,5-f]quinoxaline (MeIQx) CH$NAME: Meiqx CH$NAME: 3,8-dimethylimidazo[4,5-f]quinoxalin-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA139301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA139301AD6CPH.txt index c59b04798e6..8bf075aff0c 100644 --- a/UFZ/MSBNK-UFZ-WANA139301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA139301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP) CH$NAME: 2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine CH$NAME: 1-methyl-6-phenylimidazo[4,5-b]pyridin-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA139303B085PH.txt b/UFZ/MSBNK-UFZ-WANA139303B085PH.txt index 4665915ca7e..da3a8dc0e6b 100644 --- a/UFZ/MSBNK-UFZ-WANA139303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA139303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP) CH$NAME: 2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine CH$NAME: 1-methyl-6-phenylimidazo[4,5-b]pyridin-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA139305070APH.txt b/UFZ/MSBNK-UFZ-WANA139305070APH.txt index 0eb1f6c05ee..47e2964a27d 100644 --- a/UFZ/MSBNK-UFZ-WANA139305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA139305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Amino-1-methyl-6-phenylimidazo[4,5-b]pyridine (PhIP) CH$NAME: 2-Amino-1-methyl-6-phenylimidazo(4,5-b)pyridine CH$NAME: 1-methyl-6-phenylimidazo[4,5-b]pyridin-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA212401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA212401AD6CPH.txt index dac9353fde5..f584b8d2682 100644 --- a/UFZ/MSBNK-UFZ-WANA212401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA212401AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metobromuron CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212403B085PH.txt b/UFZ/MSBNK-UFZ-WANA212403B085PH.txt index 6f8d61c3958..dc497659bf5 100644 --- a/UFZ/MSBNK-UFZ-WANA212403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA212403B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metobromuron CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212405070APH.txt b/UFZ/MSBNK-UFZ-WANA212405070APH.txt index dc584385ff9..b23215c41ce 100644 --- a/UFZ/MSBNK-UFZ-WANA212405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA212405070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metobromuron CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA212411C9CFPH.txt index 9d85bb3b863..1c687bcc353 100644 --- a/UFZ/MSBNK-UFZ-WANA212411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA212411C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metobromuron CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA212413D9F1PH.txt index e931fcad3b3..b69d20c7673 100644 --- a/UFZ/MSBNK-UFZ-WANA212413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA212413D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metobromuron CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2124155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2124155BE0PH.txt index 732783f3641..a782dc62415 100644 --- a/UFZ/MSBNK-UFZ-WANA2124155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2124155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metobromuron CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2124213166PH.txt b/UFZ/MSBNK-UFZ-WANA2124213166PH.txt index 0835d3eb968..48bc059d931 100644 --- a/UFZ/MSBNK-UFZ-WANA2124213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2124213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metobromuron CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2124237762PH.txt b/UFZ/MSBNK-UFZ-WANA2124237762PH.txt index bd4a7e2eb1a..79f766fb58b 100644 --- a/UFZ/MSBNK-UFZ-WANA2124237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2124237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metobromuron CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA212425AF82PH.txt index 15ebfe3e528..292ce5887c9 100644 --- a/UFZ/MSBNK-UFZ-WANA212425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA212425AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metobromuron CH$NAME: 3-(4-bromophenyl)-1-methoxy-1-methylurea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA212601AD6CPH.txt index e41286da37f..5383bc2680d 100644 --- a/UFZ/MSBNK-UFZ-WANA212601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA212601AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenofibrate CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212603B085PH.txt b/UFZ/MSBNK-UFZ-WANA212603B085PH.txt index bf59998e1bd..d642367cf50 100644 --- a/UFZ/MSBNK-UFZ-WANA212603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA212603B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenofibrate CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212605070APH.txt b/UFZ/MSBNK-UFZ-WANA212605070APH.txt index 2dc3a8dc1ad..4641220e337 100644 --- a/UFZ/MSBNK-UFZ-WANA212605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA212605070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenofibrate CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA212611C9CFPH.txt index 369b9bf3102..ac2f5dd987c 100644 --- a/UFZ/MSBNK-UFZ-WANA212611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA212611C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenofibrate CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA212613D9F1PH.txt index 61df5bdd6b5..03211921180 100644 --- a/UFZ/MSBNK-UFZ-WANA212613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA212613D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenofibrate CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2126155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2126155BE0PH.txt index 67e15982728..99271dd3099 100644 --- a/UFZ/MSBNK-UFZ-WANA2126155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2126155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenofibrate CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2126213166PH.txt b/UFZ/MSBNK-UFZ-WANA2126213166PH.txt index 0355292e450..f6fc4821e45 100644 --- a/UFZ/MSBNK-UFZ-WANA2126213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2126213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenofibrate CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2126237762PH.txt b/UFZ/MSBNK-UFZ-WANA2126237762PH.txt index 8b303a8c955..5ecd5b5987b 100644 --- a/UFZ/MSBNK-UFZ-WANA2126237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2126237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenofibrate CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA212625AF82PH.txt index d694da18d4d..349bc0c642f 100644 --- a/UFZ/MSBNK-UFZ-WANA212625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA212625AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenofibrate CH$NAME: propan-2-yl 2-[4-(4-chlorobenzoyl)phenoxy]-2-methylpropanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA212701AD6CPH.txt index d75692a524f..76c63beabdc 100644 --- a/UFZ/MSBNK-UFZ-WANA212701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA212701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metconazole CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212703B085PH.txt b/UFZ/MSBNK-UFZ-WANA212703B085PH.txt index 304b4754d2e..d7bd8975a4b 100644 --- a/UFZ/MSBNK-UFZ-WANA212703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA212703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metconazole CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212705070APH.txt b/UFZ/MSBNK-UFZ-WANA212705070APH.txt index 6460cb3d1d9..b07babf2773 100644 --- a/UFZ/MSBNK-UFZ-WANA212705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA212705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metconazole CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA212711C9CFPH.txt index 331b2d45128..1bd7d0650af 100644 --- a/UFZ/MSBNK-UFZ-WANA212711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA212711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metconazole CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA212713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA212713D9F1PH.txt index fb5bd86436c..d6e73957bb7 100644 --- a/UFZ/MSBNK-UFZ-WANA212713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA212713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metconazole CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2127155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2127155BE0PH.txt index 73555045bb0..11a6433c0f5 100644 --- a/UFZ/MSBNK-UFZ-WANA2127155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2127155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metconazole CH$NAME: 5-[(4-chlorophenyl)methyl]-2,2-dimethyl-1-(1,2,4-triazol-1-ylmethyl)cyclopentan-1-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA214801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA214801AD6CPH.txt index 908729059de..fef32f93eef 100644 --- a/UFZ/MSBNK-UFZ-WANA214801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA214801AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Celecoxib CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA214803B085PH.txt b/UFZ/MSBNK-UFZ-WANA214803B085PH.txt index 4acca5a8f79..b8e9bf7bc29 100644 --- a/UFZ/MSBNK-UFZ-WANA214803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA214803B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Celecoxib CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA214805070APH.txt b/UFZ/MSBNK-UFZ-WANA214805070APH.txt index 96432b9217d..77dea30a3a3 100644 --- a/UFZ/MSBNK-UFZ-WANA214805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA214805070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Celecoxib CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA214811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA214811C9CFPH.txt index 043d3c43675..9db195dbf27 100644 --- a/UFZ/MSBNK-UFZ-WANA214811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA214811C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Celecoxib CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA214813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA214813D9F1PH.txt index 434f1b35419..8f5792c6128 100644 --- a/UFZ/MSBNK-UFZ-WANA214813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA214813D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Celecoxib CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2148155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2148155BE0PH.txt index 25b3f4de082..5fae74f39f4 100644 --- a/UFZ/MSBNK-UFZ-WANA2148155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2148155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Celecoxib CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2148213166PH.txt b/UFZ/MSBNK-UFZ-WANA2148213166PH.txt index d4f8f53d662..56e76509b68 100644 --- a/UFZ/MSBNK-UFZ-WANA2148213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2148213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Celecoxib CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2148237762PH.txt b/UFZ/MSBNK-UFZ-WANA2148237762PH.txt index 08372124328..deb68e65ec7 100644 --- a/UFZ/MSBNK-UFZ-WANA2148237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2148237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Celecoxib CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA214825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA214825AF82PH.txt index 53cd1c9fddd..b172e3f1fb3 100644 --- a/UFZ/MSBNK-UFZ-WANA214825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA214825AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Celecoxib CH$NAME: 4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA214901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA214901AD6CPH.txt index 3bc1360de03..543a84b044e 100644 --- a/UFZ/MSBNK-UFZ-WANA214901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA214901AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Domperidone CH$NAME: 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA214903B085PH.txt b/UFZ/MSBNK-UFZ-WANA214903B085PH.txt index a069eed5f80..ef65dc39d8b 100644 --- a/UFZ/MSBNK-UFZ-WANA214903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA214903B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Domperidone CH$NAME: 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA214905070APH.txt b/UFZ/MSBNK-UFZ-WANA214905070APH.txt index 4096953e270..548b20820f3 100644 --- a/UFZ/MSBNK-UFZ-WANA214905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA214905070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Domperidone CH$NAME: 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2149213166PH.txt b/UFZ/MSBNK-UFZ-WANA2149213166PH.txt index a124b9abf99..ccfc1b62458 100644 --- a/UFZ/MSBNK-UFZ-WANA2149213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2149213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Domperidone CH$NAME: 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2149237762PH.txt b/UFZ/MSBNK-UFZ-WANA2149237762PH.txt index a083eb1c0c7..3adba2edd64 100644 --- a/UFZ/MSBNK-UFZ-WANA2149237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2149237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Domperidone CH$NAME: 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA214925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA214925AF82PH.txt index 9942bc76d56..4deca87dd2e 100644 --- a/UFZ/MSBNK-UFZ-WANA214925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA214925AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Domperidone CH$NAME: 6-chloro-3-[1-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]piperidin-4-yl]-1H-benzimidazol-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA215001AD6CPH.txt index ef8e5ea1401..2b2fb889f90 100644 --- a/UFZ/MSBNK-UFZ-WANA215001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA215001AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Efavirenz CH$NAME: 6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one CH$NAME: 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one diff --git a/UFZ/MSBNK-UFZ-WANA215003B085PH.txt b/UFZ/MSBNK-UFZ-WANA215003B085PH.txt index 4bb8585521a..046247c82af 100644 --- a/UFZ/MSBNK-UFZ-WANA215003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA215003B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Efavirenz CH$NAME: 6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one CH$NAME: 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one diff --git a/UFZ/MSBNK-UFZ-WANA215005070APH.txt b/UFZ/MSBNK-UFZ-WANA215005070APH.txt index a986b923cb0..b88a20ceb3c 100644 --- a/UFZ/MSBNK-UFZ-WANA215005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA215005070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Efavirenz CH$NAME: 6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one CH$NAME: 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one diff --git a/UFZ/MSBNK-UFZ-WANA2150213166PH.txt b/UFZ/MSBNK-UFZ-WANA2150213166PH.txt index 46715f6f28e..b4794ab686e 100644 --- a/UFZ/MSBNK-UFZ-WANA2150213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2150213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Efavirenz CH$NAME: 6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one CH$NAME: 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one diff --git a/UFZ/MSBNK-UFZ-WANA2150237762PH.txt b/UFZ/MSBNK-UFZ-WANA2150237762PH.txt index e7c28aea2d9..a9300537d02 100644 --- a/UFZ/MSBNK-UFZ-WANA2150237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2150237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Efavirenz CH$NAME: 6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one CH$NAME: 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one diff --git a/UFZ/MSBNK-UFZ-WANA215025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA215025AF82PH.txt index 90218148c82..0be52ea85b8 100644 --- a/UFZ/MSBNK-UFZ-WANA215025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA215025AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Efavirenz CH$NAME: 6-chloro-4-(cyclopropylethynyl)-4-(trifluoromethyl)-1,4-dihydro-2H-3,1-benzoxazin-2-one CH$NAME: 6-chloro-4-(2-cyclopropylethynyl)-4-(trifluoromethyl)-1H-3,1-benzoxazin-2-one diff --git a/UFZ/MSBNK-UFZ-WANA215101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA215101AD6CPH.txt index ad93a00286f..a80db6f24e9 100644 --- a/UFZ/MSBNK-UFZ-WANA215101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA215101AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluvoxamine CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215103B085PH.txt b/UFZ/MSBNK-UFZ-WANA215103B085PH.txt index 23cae78dc44..9aeb5145e8c 100644 --- a/UFZ/MSBNK-UFZ-WANA215103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA215103B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluvoxamine CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215105070APH.txt b/UFZ/MSBNK-UFZ-WANA215105070APH.txt index 68c46d1fab3..8e3ad59fc36 100644 --- a/UFZ/MSBNK-UFZ-WANA215105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA215105070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluvoxamine CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA215111C9CFPH.txt index f5b35169ff5..0cdce8ec6b2 100644 --- a/UFZ/MSBNK-UFZ-WANA215111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA215111C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluvoxamine CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA215113D9F1PH.txt index 50e8c5122c4..44ab524f8b5 100644 --- a/UFZ/MSBNK-UFZ-WANA215113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA215113D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluvoxamine CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2151155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2151155BE0PH.txt index df4cd492298..70c379f0826 100644 --- a/UFZ/MSBNK-UFZ-WANA2151155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2151155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluvoxamine CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2151213166PH.txt b/UFZ/MSBNK-UFZ-WANA2151213166PH.txt index 71c748508ab..95066d936ab 100644 --- a/UFZ/MSBNK-UFZ-WANA2151213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2151213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluvoxamine CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2151237762PH.txt b/UFZ/MSBNK-UFZ-WANA2151237762PH.txt index 36d6a3bb748..b2ce842e013 100644 --- a/UFZ/MSBNK-UFZ-WANA2151237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2151237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluvoxamine CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA215125AF82PH.txt index 982c027799a..7ae58d04cf0 100644 --- a/UFZ/MSBNK-UFZ-WANA215125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA215125AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluvoxamine CH$NAME: 2-[[5-methoxy-1-[4-(trifluoromethyl)phenyl]pentylidene]amino]oxyethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA215201AD6CPH.txt index f3f97144606..3338262fdf6 100644 --- a/UFZ/MSBNK-UFZ-WANA215201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA215201AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Hydroxychloroquine CH$NAME: 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215203B085PH.txt b/UFZ/MSBNK-UFZ-WANA215203B085PH.txt index 5c74e0be7c5..b56b7f84bb5 100644 --- a/UFZ/MSBNK-UFZ-WANA215203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA215203B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Hydroxychloroquine CH$NAME: 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215205070APH.txt b/UFZ/MSBNK-UFZ-WANA215205070APH.txt index 2a130f6274d..9f91df2a2e2 100644 --- a/UFZ/MSBNK-UFZ-WANA215205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA215205070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Hydroxychloroquine CH$NAME: 2-[4-[(7-chloroquinolin-4-yl)amino]pentyl-ethylamino]ethanol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA215401AD6CPH.txt index 276f02b2ea1..1ab9278f99d 100644 --- a/UFZ/MSBNK-UFZ-WANA215401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA215401AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: L-Thyroxine CH$NAME: Levothyroxine CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid diff --git a/UFZ/MSBNK-UFZ-WANA215403B085PH.txt b/UFZ/MSBNK-UFZ-WANA215403B085PH.txt index dd5e019cc62..4545665e714 100644 --- a/UFZ/MSBNK-UFZ-WANA215403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA215403B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: L-Thyroxine CH$NAME: Levothyroxine CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid diff --git a/UFZ/MSBNK-UFZ-WANA215405070APH.txt b/UFZ/MSBNK-UFZ-WANA215405070APH.txt index 09d0c6cbe46..db5f2659a56 100644 --- a/UFZ/MSBNK-UFZ-WANA215405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA215405070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: L-Thyroxine CH$NAME: Levothyroxine CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid diff --git a/UFZ/MSBNK-UFZ-WANA215411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA215411C9CFPH.txt index 3a36e23d9c0..7ef642bc544 100644 --- a/UFZ/MSBNK-UFZ-WANA215411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA215411C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: L-Thyroxine CH$NAME: Levothyroxine CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid diff --git a/UFZ/MSBNK-UFZ-WANA215413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA215413D9F1PH.txt index 24c7cbef5f5..fa9898ce657 100644 --- a/UFZ/MSBNK-UFZ-WANA215413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA215413D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: L-Thyroxine CH$NAME: Levothyroxine CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid diff --git a/UFZ/MSBNK-UFZ-WANA2154155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2154155BE0PH.txt index c6832b5e01f..9fc9be49bac 100644 --- a/UFZ/MSBNK-UFZ-WANA2154155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2154155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: L-Thyroxine CH$NAME: Levothyroxine CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid diff --git a/UFZ/MSBNK-UFZ-WANA2154213166PH.txt b/UFZ/MSBNK-UFZ-WANA2154213166PH.txt index 07963e070a8..a1783d44410 100644 --- a/UFZ/MSBNK-UFZ-WANA2154213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2154213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: L-Thyroxine CH$NAME: Levothyroxine CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid diff --git a/UFZ/MSBNK-UFZ-WANA2154237762PH.txt b/UFZ/MSBNK-UFZ-WANA2154237762PH.txt index cf410dc9b86..93f5648f291 100644 --- a/UFZ/MSBNK-UFZ-WANA2154237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2154237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: L-Thyroxine CH$NAME: Levothyroxine CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid diff --git a/UFZ/MSBNK-UFZ-WANA2155213166PH.txt b/UFZ/MSBNK-UFZ-WANA2155213166PH.txt index 378aa8e8276..7d28b6e8d10 100644 --- a/UFZ/MSBNK-UFZ-WANA2155213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2155213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Losartan CH$NAME: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2155237762PH.txt b/UFZ/MSBNK-UFZ-WANA2155237762PH.txt index 09c750db7ce..b50ee4b7fff 100644 --- a/UFZ/MSBNK-UFZ-WANA2155237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2155237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Losartan CH$NAME: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA215525AF82PH.txt index c167779b9f7..0b38464573d 100644 --- a/UFZ/MSBNK-UFZ-WANA215525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA215525AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Losartan CH$NAME: [2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215703B085PH.txt b/UFZ/MSBNK-UFZ-WANA215703B085PH.txt index 4f733249fca..01d8449a43f 100644 --- a/UFZ/MSBNK-UFZ-WANA215703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA215703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Montelukast CH$NAME: cis-Montelukast CH$NAME: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA215711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA215711C9CFPH.txt index 9d878b9a323..09f65b8e630 100644 --- a/UFZ/MSBNK-UFZ-WANA215711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA215711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Montelukast CH$NAME: cis-Montelukast CH$NAME: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA215713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA215713D9F1PH.txt index acea4f787c1..5eba37fa437 100644 --- a/UFZ/MSBNK-UFZ-WANA215713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA215713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Montelukast CH$NAME: cis-Montelukast CH$NAME: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA2157155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2157155BE0PH.txt index ac14bcd59d7..de628463281 100644 --- a/UFZ/MSBNK-UFZ-WANA2157155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2157155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Montelukast CH$NAME: cis-Montelukast CH$NAME: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA2157213166PH.txt b/UFZ/MSBNK-UFZ-WANA2157213166PH.txt index 021767d39be..c2b0f6f362b 100644 --- a/UFZ/MSBNK-UFZ-WANA2157213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2157213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Montelukast CH$NAME: cis-Montelukast CH$NAME: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA2157237762PH.txt b/UFZ/MSBNK-UFZ-WANA2157237762PH.txt index 8b70c55b232..c8fde7d6c62 100644 --- a/UFZ/MSBNK-UFZ-WANA2157237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2157237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Montelukast CH$NAME: cis-Montelukast CH$NAME: 2-[1-[[1-[3-[2-(7-chloroquinolin-2-yl)ethenyl]phenyl]-3-[2-(2-hydroxypropan-2-yl)phenyl]propyl]sulfanylmethyl]cyclopropyl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA215911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA215911C9CFPH.txt index 530baa8bd48..ed161d7e98e 100644 --- a/UFZ/MSBNK-UFZ-WANA215911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA215911C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ondansetron CH$NAME: 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA215913D9F1PH.txt index 7d9260c8624..04eb62d9810 100644 --- a/UFZ/MSBNK-UFZ-WANA215913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA215913D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ondansetron CH$NAME: 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2159155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2159155BE0PH.txt index b56b6e57e5b..1f1b32e0f2d 100644 --- a/UFZ/MSBNK-UFZ-WANA2159155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2159155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ondansetron CH$NAME: 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2159213166PH.txt b/UFZ/MSBNK-UFZ-WANA2159213166PH.txt index 2354803e745..d47aaa152c8 100644 --- a/UFZ/MSBNK-UFZ-WANA2159213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2159213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ondansetron CH$NAME: 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2159237762PH.txt b/UFZ/MSBNK-UFZ-WANA2159237762PH.txt index 472c9164f8a..a0a638838a2 100644 --- a/UFZ/MSBNK-UFZ-WANA2159237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2159237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ondansetron CH$NAME: 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA215925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA215925AF82PH.txt index bef0a26e738..908d96dbd18 100644 --- a/UFZ/MSBNK-UFZ-WANA215925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA215925AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ondansetron CH$NAME: 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA216001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA216001AD6CPH.txt index 5012ca02562..f357ec99fbd 100644 --- a/UFZ/MSBNK-UFZ-WANA216001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA216001AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pioglitazone CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA216003B085PH.txt b/UFZ/MSBNK-UFZ-WANA216003B085PH.txt index d3b8d818344..af7935b50de 100644 --- a/UFZ/MSBNK-UFZ-WANA216003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA216003B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pioglitazone CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA216005070APH.txt b/UFZ/MSBNK-UFZ-WANA216005070APH.txt index 1111763d004..6e1f6e57ffa 100644 --- a/UFZ/MSBNK-UFZ-WANA216005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA216005070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pioglitazone CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA216011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA216011C9CFPH.txt index efdf27246fa..e32c547fa17 100644 --- a/UFZ/MSBNK-UFZ-WANA216011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA216011C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pioglitazone CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA216013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA216013D9F1PH.txt index 7ee2d73b87a..838f950082e 100644 --- a/UFZ/MSBNK-UFZ-WANA216013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA216013D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pioglitazone CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2160155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2160155BE0PH.txt index b41bbdcee25..b561c2be64d 100644 --- a/UFZ/MSBNK-UFZ-WANA2160155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2160155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pioglitazone CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2160213166PH.txt b/UFZ/MSBNK-UFZ-WANA2160213166PH.txt index 59b608a951f..45ec1aa9bee 100644 --- a/UFZ/MSBNK-UFZ-WANA2160213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2160213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pioglitazone CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2160237762PH.txt b/UFZ/MSBNK-UFZ-WANA2160237762PH.txt index 68775eb65c1..415f02699fc 100644 --- a/UFZ/MSBNK-UFZ-WANA2160237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2160237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pioglitazone CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA216025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA216025AF82PH.txt index 0c6d8ac1f93..8f0c4712dd6 100644 --- a/UFZ/MSBNK-UFZ-WANA216025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA216025AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pioglitazone CH$NAME: 5-[[4-[2-(5-ethylpyridin-2-yl)ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2166213166PH.txt b/UFZ/MSBNK-UFZ-WANA2166213166PH.txt index 112ad30820c..4c4353f9f4a 100644 --- a/UFZ/MSBNK-UFZ-WANA2166213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2166213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ziprasidone CH$NAME: 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2166237762PH.txt b/UFZ/MSBNK-UFZ-WANA2166237762PH.txt index 4f5ecdc4134..18589633d48 100644 --- a/UFZ/MSBNK-UFZ-WANA2166237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2166237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ziprasidone CH$NAME: 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA216625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA216625AF82PH.txt index cc83bc53650..0bd0e2138c5 100644 --- a/UFZ/MSBNK-UFZ-WANA216625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA216625AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ziprasidone CH$NAME: 5-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-6-chloro-1,3-dihydroindol-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA216701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA216701AD6CPH.txt index 1beb60292b9..5cafa15aedd 100644 --- a/UFZ/MSBNK-UFZ-WANA216701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA216701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amoxicillin CH$NAME: (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA216703B085PH.txt b/UFZ/MSBNK-UFZ-WANA216703B085PH.txt index 95f48d3c26b..21208bd7e42 100644 --- a/UFZ/MSBNK-UFZ-WANA216703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA216703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amoxicillin CH$NAME: (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA216705070APH.txt b/UFZ/MSBNK-UFZ-WANA216705070APH.txt index 15d0f3e9fcb..f03fbe96620 100644 --- a/UFZ/MSBNK-UFZ-WANA216705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA216705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amoxicillin CH$NAME: (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2167213166PH.txt b/UFZ/MSBNK-UFZ-WANA2167213166PH.txt index 500197761fa..f2400dcce07 100644 --- a/UFZ/MSBNK-UFZ-WANA2167213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2167213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amoxicillin CH$NAME: (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2167237762PH.txt b/UFZ/MSBNK-UFZ-WANA2167237762PH.txt index a205a45def3..ea72a21e282 100644 --- a/UFZ/MSBNK-UFZ-WANA2167237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2167237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amoxicillin CH$NAME: (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA216725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA216725AF82PH.txt index 9b3e0c4926c..19bee292fbc 100644 --- a/UFZ/MSBNK-UFZ-WANA216725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA216725AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amoxicillin CH$NAME: (2S,5R,6R)-6-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA219301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA219301AD6CPH.txt index 7c914568a08..4b2e71219d8 100644 --- a/UFZ/MSBNK-UFZ-WANA219301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA219301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Aldosterone CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA219303B085PH.txt b/UFZ/MSBNK-UFZ-WANA219303B085PH.txt index 6f68fefca33..ad4a9e60040 100644 --- a/UFZ/MSBNK-UFZ-WANA219303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA219303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Aldosterone CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA219305070APH.txt b/UFZ/MSBNK-UFZ-WANA219305070APH.txt index a91bc2cbbda..3af265191b8 100644 --- a/UFZ/MSBNK-UFZ-WANA219305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA219305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Aldosterone CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA219311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA219311C9CFPH.txt index 6b3ed332464..d30af1959d1 100644 --- a/UFZ/MSBNK-UFZ-WANA219311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA219311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Aldosterone CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA219313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA219313D9F1PH.txt index 3c46f4b010d..d2f6977f70d 100644 --- a/UFZ/MSBNK-UFZ-WANA219313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA219313D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Aldosterone CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2193155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2193155BE0PH.txt index b721039fbcb..d20e14223e1 100644 --- a/UFZ/MSBNK-UFZ-WANA2193155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2193155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Aldosterone CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2193213166PH.txt b/UFZ/MSBNK-UFZ-WANA2193213166PH.txt index 13c47d5c852..ad98d5a577a 100644 --- a/UFZ/MSBNK-UFZ-WANA2193213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2193213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Aldosterone CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2193237762PH.txt b/UFZ/MSBNK-UFZ-WANA2193237762PH.txt index 6ee83658219..db453d2cfae 100644 --- a/UFZ/MSBNK-UFZ-WANA2193237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2193237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Aldosterone CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA219325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA219325AF82PH.txt index 98bfde022ca..4d7e442f69f 100644 --- a/UFZ/MSBNK-UFZ-WANA219325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA219325AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Aldosterone CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA219511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA219511C9CFPH.txt index 7279f4b3f06..6cf56224156 100644 --- a/UFZ/MSBNK-UFZ-WANA219511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA219511C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Paramethasone CH$NAME: (6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA219513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA219513D9F1PH.txt index 9a694f22340..d0b4b3b305e 100644 --- a/UFZ/MSBNK-UFZ-WANA219513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA219513D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Paramethasone CH$NAME: (6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2195155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2195155BE0PH.txt index c0561e74bb0..e761bbda78e 100644 --- a/UFZ/MSBNK-UFZ-WANA2195155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2195155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Paramethasone CH$NAME: (6S,8S,9S,10R,11S,13S,14S,16R,17R)-6-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA220401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA220401AD6CPH.txt index 7187e2a93d7..aaf8eefbc0f 100644 --- a/UFZ/MSBNK-UFZ-WANA220401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA220401AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Terbinafine CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA220403B085PH.txt b/UFZ/MSBNK-UFZ-WANA220403B085PH.txt index f06654b1a31..42ea9962d93 100644 --- a/UFZ/MSBNK-UFZ-WANA220403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA220403B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Terbinafine CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA220405070APH.txt b/UFZ/MSBNK-UFZ-WANA220405070APH.txt index 702ab604605..b4263538f31 100644 --- a/UFZ/MSBNK-UFZ-WANA220405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA220405070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Terbinafine CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA220411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA220411C9CFPH.txt index 3534218809f..cb7137819af 100644 --- a/UFZ/MSBNK-UFZ-WANA220411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA220411C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Terbinafine CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA220413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA220413D9F1PH.txt index 0c71e563395..1cf7ce57f4f 100644 --- a/UFZ/MSBNK-UFZ-WANA220413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA220413D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Terbinafine CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2204155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2204155BE0PH.txt index 87654fb8e57..831023c9f31 100644 --- a/UFZ/MSBNK-UFZ-WANA2204155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2204155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Terbinafine CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2204213166PH.txt b/UFZ/MSBNK-UFZ-WANA2204213166PH.txt index 424e87482d3..7def7b6a3f9 100644 --- a/UFZ/MSBNK-UFZ-WANA2204213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2204213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Terbinafine CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2204237762PH.txt b/UFZ/MSBNK-UFZ-WANA2204237762PH.txt index ee5189a2e2b..edde5c9203c 100644 --- a/UFZ/MSBNK-UFZ-WANA2204237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2204237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Terbinafine CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA220425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA220425AF82PH.txt index ac6fd04af14..ca214c598d6 100644 --- a/UFZ/MSBNK-UFZ-WANA220425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA220425AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Terbinafine CH$NAME: (E)-N,6,6-trimethyl-N-(naphthalen-1-ylmethyl)hept-2-en-4-yn-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA220501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA220501AD6CPH.txt index 8f7c9637987..2571c713801 100644 --- a/UFZ/MSBNK-UFZ-WANA220501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA220501AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clopidogrel CH$NAME: Methyl 2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl)acetate CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate diff --git a/UFZ/MSBNK-UFZ-WANA220503B085PH.txt b/UFZ/MSBNK-UFZ-WANA220503B085PH.txt index f3270f7108f..3673370688c 100644 --- a/UFZ/MSBNK-UFZ-WANA220503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA220503B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clopidogrel CH$NAME: Methyl 2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl)acetate CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate diff --git a/UFZ/MSBNK-UFZ-WANA220505070APH.txt b/UFZ/MSBNK-UFZ-WANA220505070APH.txt index ee84ffc04ab..fb2cf974946 100644 --- a/UFZ/MSBNK-UFZ-WANA220505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA220505070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clopidogrel CH$NAME: Methyl 2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl)acetate CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate diff --git a/UFZ/MSBNK-UFZ-WANA220511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA220511C9CFPH.txt index c79c08f81a0..863222c5539 100644 --- a/UFZ/MSBNK-UFZ-WANA220511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA220511C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clopidogrel CH$NAME: Methyl 2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl)acetate CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate diff --git a/UFZ/MSBNK-UFZ-WANA220513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA220513D9F1PH.txt index 5f766fc2908..ef885d0fd7a 100644 --- a/UFZ/MSBNK-UFZ-WANA220513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA220513D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clopidogrel CH$NAME: Methyl 2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl)acetate CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate diff --git a/UFZ/MSBNK-UFZ-WANA2205155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2205155BE0PH.txt index 1672464cf9d..33d69a86a08 100644 --- a/UFZ/MSBNK-UFZ-WANA2205155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2205155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clopidogrel CH$NAME: Methyl 2-(2-chlorophenyl)-2-(6,7-dihydrothieno[3,2-c]pyridin-5(4h)-yl)acetate CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate diff --git a/UFZ/MSBNK-UFZ-WANA2205213166PH.txt b/UFZ/MSBNK-UFZ-WANA2205213166PH.txt index e21dce9459c..31c0646c762 100644 --- a/UFZ/MSBNK-UFZ-WANA2205213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2205213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clopidogrel CH$NAME: Plavix CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate diff --git a/UFZ/MSBNK-UFZ-WANA2205237762PH.txt b/UFZ/MSBNK-UFZ-WANA2205237762PH.txt index 3ec15ce0ae9..c72145c06b4 100644 --- a/UFZ/MSBNK-UFZ-WANA2205237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2205237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clopidogrel CH$NAME: Plavix CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate diff --git a/UFZ/MSBNK-UFZ-WANA220525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA220525AF82PH.txt index e45c6655303..4548ca96e5b 100644 --- a/UFZ/MSBNK-UFZ-WANA220525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA220525AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clopidogrel CH$NAME: Plavix CH$NAME: methyl 2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate diff --git a/UFZ/MSBNK-UFZ-WANA220601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA220601AD6CPH.txt index c7357ae6a1e..07552f12734 100644 --- a/UFZ/MSBNK-UFZ-WANA220601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA220601AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clozapine CH$NAME: 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA220603B085PH.txt b/UFZ/MSBNK-UFZ-WANA220603B085PH.txt index 76ab063f0ef..3173b511cfb 100644 --- a/UFZ/MSBNK-UFZ-WANA220603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA220603B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clozapine CH$NAME: 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA220605070APH.txt b/UFZ/MSBNK-UFZ-WANA220605070APH.txt index 08ce9ac2f53..fb39869edd2 100644 --- a/UFZ/MSBNK-UFZ-WANA220605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA220605070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clozapine CH$NAME: 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA220611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA220611C9CFPH.txt index b8d9da43a77..6d0dc62a757 100644 --- a/UFZ/MSBNK-UFZ-WANA220611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA220611C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clozapine CH$NAME: 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA220613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA220613D9F1PH.txt index 793d5711368..afb510a0a8b 100644 --- a/UFZ/MSBNK-UFZ-WANA220613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA220613D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clozapine CH$NAME: 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2206155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2206155BE0PH.txt index d1dda5fdc41..4244df5f0bc 100644 --- a/UFZ/MSBNK-UFZ-WANA2206155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2206155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clozapine CH$NAME: 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2207213166PH.txt b/UFZ/MSBNK-UFZ-WANA2207213166PH.txt index d2c657508e9..020aeeeeda2 100644 --- a/UFZ/MSBNK-UFZ-WANA2207213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2207213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Indometacin CH$NAME: Indomethacin CH$NAME: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA2207237762PH.txt b/UFZ/MSBNK-UFZ-WANA2207237762PH.txt index f1a0b98c04a..05d9de711e3 100644 --- a/UFZ/MSBNK-UFZ-WANA2207237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2207237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Indometacin CH$NAME: Indomethacin CH$NAME: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA220725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA220725AF82PH.txt index 1aa73d02209..b8b31cb5c03 100644 --- a/UFZ/MSBNK-UFZ-WANA220725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA220725AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Indometacin CH$NAME: Indomethacin CH$NAME: 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA220801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA220801AD6CPH.txt index 6b0b67b6d61..e0080a432b2 100644 --- a/UFZ/MSBNK-UFZ-WANA220801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA220801AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benalaxyl CH$NAME: (+)-Benalaxyl CH$NAME: methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate diff --git a/UFZ/MSBNK-UFZ-WANA220803B085PH.txt b/UFZ/MSBNK-UFZ-WANA220803B085PH.txt index f1e59f3d4ff..ee063858da4 100644 --- a/UFZ/MSBNK-UFZ-WANA220803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA220803B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benalaxyl CH$NAME: (+)-Benalaxyl CH$NAME: methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate diff --git a/UFZ/MSBNK-UFZ-WANA220805070APH.txt b/UFZ/MSBNK-UFZ-WANA220805070APH.txt index a0eb5fc5e3b..ea898d4a5b4 100644 --- a/UFZ/MSBNK-UFZ-WANA220805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA220805070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benalaxyl CH$NAME: (+)-Benalaxyl CH$NAME: methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate diff --git a/UFZ/MSBNK-UFZ-WANA2208213166PH.txt b/UFZ/MSBNK-UFZ-WANA2208213166PH.txt index bbfb9351890..da1c4784e35 100644 --- a/UFZ/MSBNK-UFZ-WANA2208213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2208213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benalaxyl CH$NAME: (+)-Benalaxyl CH$NAME: methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate diff --git a/UFZ/MSBNK-UFZ-WANA2208237762PH.txt b/UFZ/MSBNK-UFZ-WANA2208237762PH.txt index c66ce505a86..684afd479dc 100644 --- a/UFZ/MSBNK-UFZ-WANA2208237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2208237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benalaxyl CH$NAME: (+)-Benalaxyl CH$NAME: methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate diff --git a/UFZ/MSBNK-UFZ-WANA220825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA220825AF82PH.txt index 0983d1356ad..a281ee6f9f1 100644 --- a/UFZ/MSBNK-UFZ-WANA220825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA220825AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benalaxyl CH$NAME: (+)-Benalaxyl CH$NAME: methyl (2S)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate diff --git a/UFZ/MSBNK-UFZ-WANA221001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA221001AD6CPH.txt index 1b69c6e5a97..2ace51825e1 100644 --- a/UFZ/MSBNK-UFZ-WANA221001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA221001AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tamoxifen CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221003B085PH.txt b/UFZ/MSBNK-UFZ-WANA221003B085PH.txt index 41929d30a95..ab940bfd5c7 100644 --- a/UFZ/MSBNK-UFZ-WANA221003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221003B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tamoxifen CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221005070APH.txt b/UFZ/MSBNK-UFZ-WANA221005070APH.txt index c7cfc43c0dc..cfcc5bf1111 100644 --- a/UFZ/MSBNK-UFZ-WANA221005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA221005070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tamoxifen CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA221011C9CFPH.txt index 77888f030b5..96065231be4 100644 --- a/UFZ/MSBNK-UFZ-WANA221011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA221011C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tamoxifen CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA221013D9F1PH.txt index 670c32f81cb..a8b0d9b0377 100644 --- a/UFZ/MSBNK-UFZ-WANA221013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221013D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tamoxifen CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2210155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2210155BE0PH.txt index c3688ade3f5..fe106d6aa68 100644 --- a/UFZ/MSBNK-UFZ-WANA2210155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2210155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tamoxifen CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2210213166PH.txt b/UFZ/MSBNK-UFZ-WANA2210213166PH.txt index 6e29ae4ed2e..5f7ced628ae 100644 --- a/UFZ/MSBNK-UFZ-WANA2210213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2210213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tamoxifen CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2210237762PH.txt b/UFZ/MSBNK-UFZ-WANA2210237762PH.txt index 41699bf6944..4affc47f3ae 100644 --- a/UFZ/MSBNK-UFZ-WANA2210237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2210237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tamoxifen CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA221025AF82PH.txt index 1cd5dc9020a..8d7f965b61a 100644 --- a/UFZ/MSBNK-UFZ-WANA221025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221025AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tamoxifen CH$NAME: 2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA221111C9CFPH.txt index 886751e4fab..6967e6a4f96 100644 --- a/UFZ/MSBNK-UFZ-WANA221111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA221111C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Hydroxytamoxifen CH$NAME: 4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA221113D9F1PH.txt index 4d12fdefaa5..9a30a898589 100644 --- a/UFZ/MSBNK-UFZ-WANA221113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221113D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Hydroxytamoxifen CH$NAME: 4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2211155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2211155BE0PH.txt index 5ac5c7648bb..aec7ed7d62c 100644 --- a/UFZ/MSBNK-UFZ-WANA2211155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2211155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Hydroxytamoxifen CH$NAME: 4-[1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA221301AD6CPH.txt index 9f13bc37e8b..17bb31cf155 100644 --- a/UFZ/MSBNK-UFZ-WANA221301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA221301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Norgestrel CH$NAME: (8R,9S,10R,13S,14S)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221303B085PH.txt b/UFZ/MSBNK-UFZ-WANA221303B085PH.txt index 4ac6dae579e..a4d01427577 100644 --- a/UFZ/MSBNK-UFZ-WANA221303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Norgestrel CH$NAME: (8R,9S,10R,13S,14S)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221305070APH.txt b/UFZ/MSBNK-UFZ-WANA221305070APH.txt index 176988cb9ea..6d333d29463 100644 --- a/UFZ/MSBNK-UFZ-WANA221305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA221305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Norgestrel CH$NAME: (8R,9S,10R,13S,14S)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA221311C9CFPH.txt index 63ae8e73c6b..0bcebd38a8c 100644 --- a/UFZ/MSBNK-UFZ-WANA221311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA221311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Norgestrel CH$NAME: (8R,9S,10R,13S,14S)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA221313D9F1PH.txt index dc18da930c0..8fe8496f9b9 100644 --- a/UFZ/MSBNK-UFZ-WANA221313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221313D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Norgestrel CH$NAME: (8R,9S,10R,13S,14S)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2213155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2213155BE0PH.txt index 2e13cd4b633..143a4a6ead9 100644 --- a/UFZ/MSBNK-UFZ-WANA2213155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2213155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Norgestrel CH$NAME: (8R,9S,10R,13S,14S)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA221411C9CFPH.txt index 4285ba5bfc4..1845b409e06 100644 --- a/UFZ/MSBNK-UFZ-WANA221411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA221411C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pentoxifylline CH$NAME: 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA221413D9F1PH.txt index b143b2c73ad..9ee3fd12f03 100644 --- a/UFZ/MSBNK-UFZ-WANA221413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221413D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pentoxifylline CH$NAME: 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2214155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2214155BE0PH.txt index d6a007d9a9f..94f7567367d 100644 --- a/UFZ/MSBNK-UFZ-WANA2214155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2214155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pentoxifylline CH$NAME: 3,7-dimethyl-1-(5-oxohexyl)purine-2,6-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221511C9CFPM.txt b/UFZ/MSBNK-UFZ-WANA221511C9CFPM.txt index 64d622913ea..2b9fd7afaff 100644 --- a/UFZ/MSBNK-UFZ-WANA221511C9CFPM.txt +++ b/UFZ/MSBNK-UFZ-WANA221511C9CFPM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Anastrozole CH$NAME: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221513D9F1PM.txt b/UFZ/MSBNK-UFZ-WANA221513D9F1PM.txt index 026cc79d54b..59a4eeff536 100644 --- a/UFZ/MSBNK-UFZ-WANA221513D9F1PM.txt +++ b/UFZ/MSBNK-UFZ-WANA221513D9F1PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Anastrozole CH$NAME: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2215155BE0PM.txt b/UFZ/MSBNK-UFZ-WANA2215155BE0PM.txt index d691d243f0d..00e40b5a12a 100644 --- a/UFZ/MSBNK-UFZ-WANA2215155BE0PM.txt +++ b/UFZ/MSBNK-UFZ-WANA2215155BE0PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Anastrozole CH$NAME: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2215213166PH.txt b/UFZ/MSBNK-UFZ-WANA2215213166PH.txt index 4a93519cbdf..fe9327b58ba 100644 --- a/UFZ/MSBNK-UFZ-WANA2215213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2215213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Anastrozole CH$NAME: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2215237762PH.txt b/UFZ/MSBNK-UFZ-WANA2215237762PH.txt index f35519b9479..51a08490c62 100644 --- a/UFZ/MSBNK-UFZ-WANA2215237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2215237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Anastrozole CH$NAME: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA221525AF82PH.txt index da6bf362d32..ffcdf47782f 100644 --- a/UFZ/MSBNK-UFZ-WANA221525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221525AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Anastrozole CH$NAME: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221603B085PH.txt b/UFZ/MSBNK-UFZ-WANA221603B085PH.txt index 2d3264b397f..3522f12dab7 100644 --- a/UFZ/MSBNK-UFZ-WANA221603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221603B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Exemestane CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221605070APH.txt b/UFZ/MSBNK-UFZ-WANA221605070APH.txt index 86836165d8d..234e0c76bcd 100644 --- a/UFZ/MSBNK-UFZ-WANA221605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA221605070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Exemestane CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA221611C9CFPH.txt index aeac2a900d6..0481e70707a 100644 --- a/UFZ/MSBNK-UFZ-WANA221611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA221611C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Exemestane CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA221613D9F1PH.txt index ab0eadb822c..93cba494839 100644 --- a/UFZ/MSBNK-UFZ-WANA221613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221613D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Exemestane CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2216155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2216155BE0PH.txt index bc81563dc0e..60587ca59bb 100644 --- a/UFZ/MSBNK-UFZ-WANA2216155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2216155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Exemestane CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2216213166PH.txt b/UFZ/MSBNK-UFZ-WANA2216213166PH.txt index eb93421451d..d23fd6a71de 100644 --- a/UFZ/MSBNK-UFZ-WANA2216213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2216213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Exemestane CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2216237762PH.txt b/UFZ/MSBNK-UFZ-WANA2216237762PH.txt index 2139ac20db7..2b2adafab5e 100644 --- a/UFZ/MSBNK-UFZ-WANA2216237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2216237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Exemestane CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA221625AF82PH.txt index b32ada2f841..8cc8b6f3a05 100644 --- a/UFZ/MSBNK-UFZ-WANA221625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221625AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Exemestane CH$NAME: (8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-7,8,9,11,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,17-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA221801AD6CPH.txt index 497fe531d0a..c6480b2bc13 100644 --- a/UFZ/MSBNK-UFZ-WANA221801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA221801AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Medroxyprogesterone CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221803B085PH.txt b/UFZ/MSBNK-UFZ-WANA221803B085PH.txt index b94c31d1b44..34490f95ee5 100644 --- a/UFZ/MSBNK-UFZ-WANA221803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221803B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Medroxyprogesterone CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221805070APH.txt b/UFZ/MSBNK-UFZ-WANA221805070APH.txt index 969ee83b34f..0f5556de54e 100644 --- a/UFZ/MSBNK-UFZ-WANA221805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA221805070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Medroxyprogesterone CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA221811C9CFPH.txt index 8207e90eed4..efd0e870d34 100644 --- a/UFZ/MSBNK-UFZ-WANA221811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA221811C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Medroxyprogesterone CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA221813D9F1PH.txt index 632ec6053b7..6a6d04b97e0 100644 --- a/UFZ/MSBNK-UFZ-WANA221813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221813D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Medroxyprogesterone CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2218155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2218155BE0PH.txt index ae92737ec82..f32d736ef08 100644 --- a/UFZ/MSBNK-UFZ-WANA2218155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2218155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Medroxyprogesterone CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2218213166PH.txt b/UFZ/MSBNK-UFZ-WANA2218213166PH.txt index e9c20833ca3..f42f2b1ec46 100644 --- a/UFZ/MSBNK-UFZ-WANA2218213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2218213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Medroxyprogesterone CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2218237762PH.txt b/UFZ/MSBNK-UFZ-WANA2218237762PH.txt index 66879b6419d..7cd5df09e1f 100644 --- a/UFZ/MSBNK-UFZ-WANA2218237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2218237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Medroxyprogesterone CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA221825AF82PH.txt index a5427274bfa..ad20dfeba4f 100644 --- a/UFZ/MSBNK-UFZ-WANA221825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221825AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Medroxyprogesterone CH$NAME: (6S,8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA221911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA221911C9CFPH.txt index cd69787a3a9..d96cb8e1877 100644 --- a/UFZ/MSBNK-UFZ-WANA221911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA221911C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Gestoden CH$NAME: Gestodene CH$NAME: (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA221913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA221913D9F1PH.txt index 86015b885be..8fde2b7483f 100644 --- a/UFZ/MSBNK-UFZ-WANA221913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221913D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Gestoden CH$NAME: Gestodene CH$NAME: (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA2219155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2219155BE0PH.txt index adab3151d93..89be3a4477d 100644 --- a/UFZ/MSBNK-UFZ-WANA2219155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2219155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Gestoden CH$NAME: Gestodene CH$NAME: (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA2219213166PH.txt b/UFZ/MSBNK-UFZ-WANA2219213166PH.txt index 9cdeee01ce3..cf7bf518e38 100644 --- a/UFZ/MSBNK-UFZ-WANA2219213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2219213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Gestoden CH$NAME: Gestodene CH$NAME: (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA2219237762PH.txt b/UFZ/MSBNK-UFZ-WANA2219237762PH.txt index a98fa0e1138..28f7d2f204f 100644 --- a/UFZ/MSBNK-UFZ-WANA2219237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2219237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Gestoden CH$NAME: Gestodene CH$NAME: (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA221925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA221925AF82PH.txt index 6e57ebbb353..8229f0ded79 100644 --- a/UFZ/MSBNK-UFZ-WANA221925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA221925AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Gestoden CH$NAME: Gestodene CH$NAME: (8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,9,10,11,12,14-decahydrocyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA222211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA222211C9CFPH.txt index c692a6abe26..06e87da65b6 100644 --- a/UFZ/MSBNK-UFZ-WANA222211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA222211C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bethamethasone CH$NAME: Betamethasone CH$NAME: (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA222213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA222213D9F1PH.txt index 54506f9cdab..4bacd9d4287 100644 --- a/UFZ/MSBNK-UFZ-WANA222213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA222213D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bethamethasone CH$NAME: Betamethasone CH$NAME: (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA2222155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2222155BE0PH.txt index a0c0753b264..d9f001a391e 100644 --- a/UFZ/MSBNK-UFZ-WANA2222155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2222155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bethamethasone CH$NAME: Betamethasone CH$NAME: (8S,9R,10S,11S,13S,14S,16S,17R)-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA222301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA222301AD6CPH.txt index 29adc7da566..5a7f5dbc519 100644 --- a/UFZ/MSBNK-UFZ-WANA222301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA222301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prednisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA222303B085PH.txt b/UFZ/MSBNK-UFZ-WANA222303B085PH.txt index c76c80b93d3..86f735d3c8f 100644 --- a/UFZ/MSBNK-UFZ-WANA222303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA222303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prednisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA222305070APH.txt b/UFZ/MSBNK-UFZ-WANA222305070APH.txt index 98a0a6a5fda..32b3c952084 100644 --- a/UFZ/MSBNK-UFZ-WANA222305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA222305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prednisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA222311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA222311C9CFPH.txt index 63afb596683..3fc29e8b3ed 100644 --- a/UFZ/MSBNK-UFZ-WANA222311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA222311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prednisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA222313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA222313D9F1PH.txt index afa28b17a50..9eb967df159 100644 --- a/UFZ/MSBNK-UFZ-WANA222313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA222313D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prednisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2223155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2223155BE0PH.txt index 72dc441c1b9..c93bd22f05c 100644 --- a/UFZ/MSBNK-UFZ-WANA2223155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2223155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prednisone CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-6,7,8,9,12,14,15,16-octahydrocyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA222401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA222401AD6CPH.txt index 0e9a256c9a3..78320437c63 100644 --- a/UFZ/MSBNK-UFZ-WANA222401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA222401AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Budesonide CH$NAME: Dexbudesonide CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one diff --git a/UFZ/MSBNK-UFZ-WANA222403B085PH.txt b/UFZ/MSBNK-UFZ-WANA222403B085PH.txt index 45101cfd80a..9d430dea68d 100644 --- a/UFZ/MSBNK-UFZ-WANA222403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA222403B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Budesonide CH$NAME: Dexbudesonide CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one diff --git a/UFZ/MSBNK-UFZ-WANA222405070APH.txt b/UFZ/MSBNK-UFZ-WANA222405070APH.txt index faf45f5d015..b9c6168264b 100644 --- a/UFZ/MSBNK-UFZ-WANA222405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA222405070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Budesonide CH$NAME: Dexbudesonide CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one diff --git a/UFZ/MSBNK-UFZ-WANA222411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA222411C9CFPH.txt index 1e4a9812aad..631589c6176 100644 --- a/UFZ/MSBNK-UFZ-WANA222411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA222411C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Budesonide CH$NAME: Dexbudesonide CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one diff --git a/UFZ/MSBNK-UFZ-WANA222413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA222413D9F1PH.txt index 83872bbc318..08dea53c077 100644 --- a/UFZ/MSBNK-UFZ-WANA222413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA222413D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Budesonide CH$NAME: Dexbudesonide CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one diff --git a/UFZ/MSBNK-UFZ-WANA2224155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2224155BE0PH.txt index a2fa033cc41..e6959298e94 100644 --- a/UFZ/MSBNK-UFZ-WANA2224155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2224155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Budesonide CH$NAME: Dexbudesonide CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one diff --git a/UFZ/MSBNK-UFZ-WANA2224213166PH.txt b/UFZ/MSBNK-UFZ-WANA2224213166PH.txt index 5deca0376bc..5cab65f7778 100644 --- a/UFZ/MSBNK-UFZ-WANA2224213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2224213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Budesonide CH$NAME: Dexbudesonide CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one diff --git a/UFZ/MSBNK-UFZ-WANA2224237762PH.txt b/UFZ/MSBNK-UFZ-WANA2224237762PH.txt index 9bb94070125..4da8bcdb41f 100644 --- a/UFZ/MSBNK-UFZ-WANA2224237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2224237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Budesonide CH$NAME: Dexbudesonide CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one diff --git a/UFZ/MSBNK-UFZ-WANA222425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA222425AF82PH.txt index 13a9197a628..ee58da9bcf9 100644 --- a/UFZ/MSBNK-UFZ-WANA222425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA222425AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Budesonide CH$NAME: Dexbudesonide CH$NAME: (1S,2S,4R,6R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-9,13-dimethyl-6-propyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one diff --git a/UFZ/MSBNK-UFZ-WANA222601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA222601AD6CPH.txt index 0149c00e24b..a8c55919d44 100644 --- a/UFZ/MSBNK-UFZ-WANA222601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA222601AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 6alpha Methylprednisolone CH$NAME: Methylprednisolone CH$NAME: (6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA222603B085PH.txt b/UFZ/MSBNK-UFZ-WANA222603B085PH.txt index cd7908075ce..0686a1a2cbd 100644 --- a/UFZ/MSBNK-UFZ-WANA222603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA222603B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 6alpha Methylprednisolone CH$NAME: Methylprednisolone CH$NAME: (6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA222605070APH.txt b/UFZ/MSBNK-UFZ-WANA222605070APH.txt index 87f8444fa50..5d3fef578d9 100644 --- a/UFZ/MSBNK-UFZ-WANA222605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA222605070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 6alpha Methylprednisolone CH$NAME: Methylprednisolone CH$NAME: (6S,8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA222701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA222701AD6CPH.txt index 89b6b0d3bdc..46cdb29a5ca 100644 --- a/UFZ/MSBNK-UFZ-WANA222701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA222701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Flumequine CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA222703B085PH.txt b/UFZ/MSBNK-UFZ-WANA222703B085PH.txt index 26bc2f02768..b7e3fcb4532 100644 --- a/UFZ/MSBNK-UFZ-WANA222703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA222703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Flumequine CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA222705070APH.txt b/UFZ/MSBNK-UFZ-WANA222705070APH.txt index 35714077bf7..360a4124bcd 100644 --- a/UFZ/MSBNK-UFZ-WANA222705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA222705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Flumequine CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA222711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA222711C9CFPH.txt index b96dc8cb0e5..794d1d7fc4e 100644 --- a/UFZ/MSBNK-UFZ-WANA222711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA222711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Flumequine CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA222713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA222713D9F1PH.txt index f438ce189fd..df207871243 100644 --- a/UFZ/MSBNK-UFZ-WANA222713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA222713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Flumequine CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2227155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2227155BE0PH.txt index 4205ba1846a..fd2ce002049 100644 --- a/UFZ/MSBNK-UFZ-WANA2227155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2227155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Flumequine CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2227213166PH.txt b/UFZ/MSBNK-UFZ-WANA2227213166PH.txt index cd3a2e422c6..82d2ad6b48d 100644 --- a/UFZ/MSBNK-UFZ-WANA2227213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2227213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Flumequine CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2227237762PH.txt b/UFZ/MSBNK-UFZ-WANA2227237762PH.txt index 05b8a5cc1e5..750b630c692 100644 --- a/UFZ/MSBNK-UFZ-WANA2227237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2227237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Flumequine CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA222725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA222725AF82PH.txt index 311acc29a61..feb0d9b0b61 100644 --- a/UFZ/MSBNK-UFZ-WANA222725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA222725AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Flumequine CH$NAME: 7-fluoro-12-methyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA223001AD6CPH.txt index 399ff94f25f..7ea530a4d16 100644 --- a/UFZ/MSBNK-UFZ-WANA223001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA223001AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Flumethasone CH$NAME: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223003B085PH.txt b/UFZ/MSBNK-UFZ-WANA223003B085PH.txt index df182e5b2ea..44c9390cbd7 100644 --- a/UFZ/MSBNK-UFZ-WANA223003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA223003B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Flumethasone CH$NAME: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223005070APH.txt b/UFZ/MSBNK-UFZ-WANA223005070APH.txt index e18c366dcbc..e6e210a38c6 100644 --- a/UFZ/MSBNK-UFZ-WANA223005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA223005070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Flumethasone CH$NAME: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA223011C9CFPH.txt index ce3372628ab..6f64a25d785 100644 --- a/UFZ/MSBNK-UFZ-WANA223011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA223011C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Flumethasone CH$NAME: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA223013D9F1PH.txt index 7cac5654423..6f94f34156a 100644 --- a/UFZ/MSBNK-UFZ-WANA223013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA223013D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Flumethasone CH$NAME: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2230155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2230155BE0PH.txt index 4738e43b119..0dcb64cd455 100644 --- a/UFZ/MSBNK-UFZ-WANA2230155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2230155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Flumethasone CH$NAME: (6S,8S,9R,10S,11S,13S,14S,16R,17R)-6,9-difluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA223301AD6CPH.txt index 26748f49abc..b6069038e41 100644 --- a/UFZ/MSBNK-UFZ-WANA223301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA223301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Enalapril CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223303B085PH.txt b/UFZ/MSBNK-UFZ-WANA223303B085PH.txt index 036e4e41ccd..c4ccff580c3 100644 --- a/UFZ/MSBNK-UFZ-WANA223303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA223303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Enalapril CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223305070APH.txt b/UFZ/MSBNK-UFZ-WANA223305070APH.txt index 8a52bd34ea5..fbc9eb1d856 100644 --- a/UFZ/MSBNK-UFZ-WANA223305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA223305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Enalapril CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA223311C9CFPH.txt index 55f93f335c7..2643ebb8b46 100644 --- a/UFZ/MSBNK-UFZ-WANA223311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA223311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Enalapril CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA223313D9F1PH.txt index 6f08bb4fe4a..6ac40b63337 100644 --- a/UFZ/MSBNK-UFZ-WANA223313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA223313D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Enalapril CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2233155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2233155BE0PH.txt index 336b36c84c6..6c6264d387c 100644 --- a/UFZ/MSBNK-UFZ-WANA2233155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2233155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Enalapril CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2233213166PH.txt b/UFZ/MSBNK-UFZ-WANA2233213166PH.txt index 3ff2a2ea03e..d003bfb5e64 100644 --- a/UFZ/MSBNK-UFZ-WANA2233213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2233213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Enalapril CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2233237762PH.txt b/UFZ/MSBNK-UFZ-WANA2233237762PH.txt index 081bc68306d..33158676cf5 100644 --- a/UFZ/MSBNK-UFZ-WANA2233237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2233237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Enalapril CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA223325AF82PH.txt index d97588aba69..2a846d90a4f 100644 --- a/UFZ/MSBNK-UFZ-WANA223325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA223325AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Enalapril CH$NAME: (2S)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA223601AD6CPH.txt index 41a4501acbc..4288059793d 100644 --- a/UFZ/MSBNK-UFZ-WANA223601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA223601AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cyproterone CH$NAME: (1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223603B085PH.txt b/UFZ/MSBNK-UFZ-WANA223603B085PH.txt index 3c54bb1b328..a6c72116155 100644 --- a/UFZ/MSBNK-UFZ-WANA223603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA223603B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cyproterone CH$NAME: (1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223605070APH.txt b/UFZ/MSBNK-UFZ-WANA223605070APH.txt index 0e6b7c0442e..1bd0cdda66e 100644 --- a/UFZ/MSBNK-UFZ-WANA223605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA223605070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cyproterone CH$NAME: (1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA223611C9CFPH.txt index 968ba72c4ac..82402f84265 100644 --- a/UFZ/MSBNK-UFZ-WANA223611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA223611C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cyproterone CH$NAME: (1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA223613D9F1PH.txt index c51c009d60a..8c337808fd0 100644 --- a/UFZ/MSBNK-UFZ-WANA223613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA223613D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cyproterone CH$NAME: (1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2236155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2236155BE0PH.txt index 621c6257356..1c578d4adca 100644 --- a/UFZ/MSBNK-UFZ-WANA2236155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2236155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Cyproterone CH$NAME: (1S,2S,3S,5R,11R,12S,15R,16S)-15-acetyl-9-chloro-15-hydroxy-2,16-dimethylpentacyclo[9.7.0.02,8.03,5.012,16]octadeca-7,9-dien-6-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA223701AD6CPH.txt index d4c4f494356..30351ffc714 100644 --- a/UFZ/MSBNK-UFZ-WANA223701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA223701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluorometholone CH$NAME: (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223703B085PH.txt b/UFZ/MSBNK-UFZ-WANA223703B085PH.txt index 8c65b53c751..2802d662db2 100644 --- a/UFZ/MSBNK-UFZ-WANA223703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA223703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluorometholone CH$NAME: (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223705070APH.txt b/UFZ/MSBNK-UFZ-WANA223705070APH.txt index bb2ceef5da5..0ad73123a2e 100644 --- a/UFZ/MSBNK-UFZ-WANA223705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA223705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluorometholone CH$NAME: (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2237213166PH.txt b/UFZ/MSBNK-UFZ-WANA2237213166PH.txt index d6bbfeeedaf..0f8a037924a 100644 --- a/UFZ/MSBNK-UFZ-WANA2237213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2237213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluorometholone CH$NAME: (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2237237762PH.txt b/UFZ/MSBNK-UFZ-WANA2237237762PH.txt index 547fe45a310..7e8ba1bfa85 100644 --- a/UFZ/MSBNK-UFZ-WANA2237237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2237237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluorometholone CH$NAME: (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA223725AF82PH.txt index 9f8e834b8c2..a4fea9a9e7d 100644 --- a/UFZ/MSBNK-UFZ-WANA223725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA223725AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluorometholone CH$NAME: (6S,8S,9R,10S,11S,13S,14S,17R)-17-acetyl-9-fluoro-11,17-dihydroxy-6,10,13-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA223811C9CFPH.txt index 0d841d101d2..321ca30214d 100644 --- a/UFZ/MSBNK-UFZ-WANA223811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA223811C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Flunisolide CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA223813D9F1PH.txt index 266fe97d1de..f69dede65a8 100644 --- a/UFZ/MSBNK-UFZ-WANA223813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA223813D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Flunisolide CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2238155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2238155BE0PH.txt index 1a77037c8c8..c810b0a3fcc 100644 --- a/UFZ/MSBNK-UFZ-WANA2238155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2238155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Flunisolide CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R,19S)-19-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA223901AD6CPH.txt index ed350824af1..dce77efc39a 100644 --- a/UFZ/MSBNK-UFZ-WANA223901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA223901AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acetamiprid CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223903B085PH.txt b/UFZ/MSBNK-UFZ-WANA223903B085PH.txt index a72c2f97e20..d95209921df 100644 --- a/UFZ/MSBNK-UFZ-WANA223903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA223903B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acetamiprid CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223905070APH.txt b/UFZ/MSBNK-UFZ-WANA223905070APH.txt index 7e8bc96a811..3ee3b0ed74f 100644 --- a/UFZ/MSBNK-UFZ-WANA223905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA223905070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acetamiprid CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA223911C9CFPH.txt index 1523187fe41..25f2cfa9748 100644 --- a/UFZ/MSBNK-UFZ-WANA223911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA223911C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acetamiprid CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA223913D9F1PH.txt index 91a94dfefdd..04828426b06 100644 --- a/UFZ/MSBNK-UFZ-WANA223913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA223913D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acetamiprid CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2239155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2239155BE0PH.txt index c490fda587a..86623a95516 100644 --- a/UFZ/MSBNK-UFZ-WANA2239155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2239155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acetamiprid CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2239213166PH.txt b/UFZ/MSBNK-UFZ-WANA2239213166PH.txt index cf936c3c7e4..3d6d6c8de10 100644 --- a/UFZ/MSBNK-UFZ-WANA2239213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2239213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acetamiprid CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2239237762PH.txt b/UFZ/MSBNK-UFZ-WANA2239237762PH.txt index d57d0b95262..339865cadb6 100644 --- a/UFZ/MSBNK-UFZ-WANA2239237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2239237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acetamiprid CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA223925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA223925AF82PH.txt index ac1fff3d7e0..7e572ae6b46 100644 --- a/UFZ/MSBNK-UFZ-WANA223925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA223925AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acetamiprid CH$NAME: N-[(6-chloropyridin-3-yl)methyl]-N`-cyano-N-methylethanimidamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA224101AD6CPH.txt index f3bce6a5316..0ac0235e44a 100644 --- a/UFZ/MSBNK-UFZ-WANA224101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA224101AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Mebendazole CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224103B085PH.txt b/UFZ/MSBNK-UFZ-WANA224103B085PH.txt index ea81a5c0715..4c7cc2179c9 100644 --- a/UFZ/MSBNK-UFZ-WANA224103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA224103B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Mebendazole CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224105070APH.txt b/UFZ/MSBNK-UFZ-WANA224105070APH.txt index 88e58f5b51e..50333a76fa9 100644 --- a/UFZ/MSBNK-UFZ-WANA224105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA224105070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Mebendazole CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA224111C9CFPH.txt index 050bb422c4a..bd5f1ca9b13 100644 --- a/UFZ/MSBNK-UFZ-WANA224111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA224111C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Mebendazole CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA224113D9F1PH.txt index 5c5b979187e..b0f0a882420 100644 --- a/UFZ/MSBNK-UFZ-WANA224113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA224113D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Mebendazole CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2241155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2241155BE0PH.txt index 84a48562e54..eb62f04eb9b 100644 --- a/UFZ/MSBNK-UFZ-WANA2241155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2241155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Mebendazole CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2241213166PH.txt b/UFZ/MSBNK-UFZ-WANA2241213166PH.txt index c3295ae2a1f..9c064e4ceae 100644 --- a/UFZ/MSBNK-UFZ-WANA2241213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2241213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Mebendazole CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2241237762PH.txt b/UFZ/MSBNK-UFZ-WANA2241237762PH.txt index 67393c6dced..177349dc414 100644 --- a/UFZ/MSBNK-UFZ-WANA2241237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2241237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Mebendazole CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA224125AF82PH.txt index 61f05fe7446..bce6a893096 100644 --- a/UFZ/MSBNK-UFZ-WANA224125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA224125AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Mebendazole CH$NAME: methyl N-(6-benzoyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA224311C9CFPH.txt index c5899c58f7b..e9a2dd86002 100644 --- a/UFZ/MSBNK-UFZ-WANA224311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA224311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Trenbolone CH$NAME: Trenbolone:17-Hydroxyestra-4,9,11-trien-3-one CH$NAME: (13S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA224313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA224313D9F1PH.txt index 55d445747c6..1fa31add2bf 100644 --- a/UFZ/MSBNK-UFZ-WANA224313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA224313D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Trenbolone CH$NAME: Trenbolone:17-Hydroxyestra-4,9,11-trien-3-one CH$NAME: (13S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA2243155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2243155BE0PH.txt index 0db50683f39..fd63720253b 100644 --- a/UFZ/MSBNK-UFZ-WANA2243155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2243155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Trenbolone CH$NAME: Trenbolone:17-Hydroxyestra-4,9,11-trien-3-one CH$NAME: (13S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA2243213166PH.txt b/UFZ/MSBNK-UFZ-WANA2243213166PH.txt index e474e831645..13fa38efc0c 100644 --- a/UFZ/MSBNK-UFZ-WANA2243213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2243213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Trenbolone CH$NAME: Trenbolone:17-Hydroxyestra-4,9,11-trien-3-one CH$NAME: (13S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA2243237762PH.txt b/UFZ/MSBNK-UFZ-WANA2243237762PH.txt index 144d68c49ba..66db1a9cc2b 100644 --- a/UFZ/MSBNK-UFZ-WANA2243237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2243237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Trenbolone CH$NAME: Trenbolone:17-Hydroxyestra-4,9,11-trien-3-one CH$NAME: (13S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA224325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA224325AF82PH.txt index 3a032893d32..ced4ac32265 100644 --- a/UFZ/MSBNK-UFZ-WANA224325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA224325AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Trenbolone CH$NAME: Trenbolone:17-Hydroxyestra-4,9,11-trien-3-one CH$NAME: (13S,17S)-17-hydroxy-13-methyl-2,6,7,8,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA224501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA224501AD6CPH.txt index 24fdfde8af1..44108f1e93f 100644 --- a/UFZ/MSBNK-UFZ-WANA224501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA224501AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Albendazole CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224503B085PH.txt b/UFZ/MSBNK-UFZ-WANA224503B085PH.txt index 875b68738c1..f7dcd2a1d63 100644 --- a/UFZ/MSBNK-UFZ-WANA224503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA224503B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Albendazole CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224505070APH.txt b/UFZ/MSBNK-UFZ-WANA224505070APH.txt index f741c78a7ef..df3be6806c8 100644 --- a/UFZ/MSBNK-UFZ-WANA224505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA224505070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Albendazole CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA224511C9CFPH.txt index 7c741f31c62..a77f3ba6454 100644 --- a/UFZ/MSBNK-UFZ-WANA224511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA224511C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Albendazole CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA224513D9F1PH.txt index bfaf4e1a446..0d0ba9226d9 100644 --- a/UFZ/MSBNK-UFZ-WANA224513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA224513D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Albendazole CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2245155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2245155BE0PH.txt index 26ff1bc7f24..61c9a369c58 100644 --- a/UFZ/MSBNK-UFZ-WANA2245155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2245155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Albendazole CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2245213166PH.txt b/UFZ/MSBNK-UFZ-WANA2245213166PH.txt index cf955d999c4..c6ea2d0f075 100644 --- a/UFZ/MSBNK-UFZ-WANA2245213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2245213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Albendazole CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2245237762PH.txt b/UFZ/MSBNK-UFZ-WANA2245237762PH.txt index 7ac42b83f24..82e0e34daba 100644 --- a/UFZ/MSBNK-UFZ-WANA2245237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2245237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Albendazole CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA224525AF82PH.txt index 83c971f578f..e96cb2fd72e 100644 --- a/UFZ/MSBNK-UFZ-WANA224525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA224525AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Albendazole CH$NAME: methyl N-(6-propylsulfanyl-1H-benzimidazol-2-yl)carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA224811C9CFPH.txt index 93796e4e200..74237f386ae 100644 --- a/UFZ/MSBNK-UFZ-WANA224811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA224811C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tetraglyme CH$NAME: 1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA224813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA224813D9F1PH.txt index 3e7ab6e5943..cc203659eb9 100644 --- a/UFZ/MSBNK-UFZ-WANA224813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA224813D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tetraglyme CH$NAME: 1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2248155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2248155BE0PH.txt index bf46cb7c5fd..4fc9e6b915b 100644 --- a/UFZ/MSBNK-UFZ-WANA2248155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2248155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tetraglyme CH$NAME: 1-methoxy-2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethane CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA225011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA225011C9CFPH.txt index 961496022c9..5b064b2c4c7 100644 --- a/UFZ/MSBNK-UFZ-WANA225011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA225011C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Triamcinolone acetonide CH$NAME: (1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA225013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA225013D9F1PH.txt index d8a7d2e8db9..b66f0010f24 100644 --- a/UFZ/MSBNK-UFZ-WANA225013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA225013D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Triamcinolone acetonide CH$NAME: (1S,2S,4R,8S,9S,11S,12R,13S)-12-fluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA226001AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA226001AD6CPM.txt index 9f326d10673..b126d8e1c43 100644 --- a/UFZ/MSBNK-UFZ-WANA226001AD6CPM.txt +++ b/UFZ/MSBNK-UFZ-WANA226001AD6CPM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Denatonium CH$NAME: benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA226003B085PM.txt b/UFZ/MSBNK-UFZ-WANA226003B085PM.txt index 10e0fd12812..b3f2c37562e 100644 --- a/UFZ/MSBNK-UFZ-WANA226003B085PM.txt +++ b/UFZ/MSBNK-UFZ-WANA226003B085PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Denatonium CH$NAME: benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA226005070APM.txt b/UFZ/MSBNK-UFZ-WANA226005070APM.txt index 2ff45ad4723..e8056126201 100644 --- a/UFZ/MSBNK-UFZ-WANA226005070APM.txt +++ b/UFZ/MSBNK-UFZ-WANA226005070APM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Denatonium CH$NAME: benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA226301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA226301AD6CPH.txt index 582548dafdd..ea40c375b31 100644 --- a/UFZ/MSBNK-UFZ-WANA226301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA226301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Carbaryl CH$NAME: naphthalen-1-yl N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA226303B085PH.txt b/UFZ/MSBNK-UFZ-WANA226303B085PH.txt index 5c86a73ce18..0d64904c6d0 100644 --- a/UFZ/MSBNK-UFZ-WANA226303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA226303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Carbaryl CH$NAME: naphthalen-1-yl N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA226305070APH.txt b/UFZ/MSBNK-UFZ-WANA226305070APH.txt index bca37717616..95d6029a736 100644 --- a/UFZ/MSBNK-UFZ-WANA226305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA226305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Carbaryl CH$NAME: naphthalen-1-yl N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2263213166PH.txt b/UFZ/MSBNK-UFZ-WANA2263213166PH.txt index d684a812535..a315a2acf23 100644 --- a/UFZ/MSBNK-UFZ-WANA2263213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2263213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Carbaryl CH$NAME: naphthalen-1-yl N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2263237762PH.txt b/UFZ/MSBNK-UFZ-WANA2263237762PH.txt index ff9ec516852..fc6773a72cf 100644 --- a/UFZ/MSBNK-UFZ-WANA2263237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2263237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Carbaryl CH$NAME: naphthalen-1-yl N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA226325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA226325AF82PH.txt index 2b20059a8f2..0c99872f4af 100644 --- a/UFZ/MSBNK-UFZ-WANA226325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA226325AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Carbaryl CH$NAME: naphthalen-1-yl N-methylcarbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA226501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA226501AD6CPH.txt index 43e4e4dc3ba..35282c8d9bc 100644 --- a/UFZ/MSBNK-UFZ-WANA226501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA226501AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clonidine CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA226503B085PH.txt b/UFZ/MSBNK-UFZ-WANA226503B085PH.txt index 41f33e4ad0e..d1e4e543cc6 100644 --- a/UFZ/MSBNK-UFZ-WANA226503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA226503B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clonidine CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA226505070APH.txt b/UFZ/MSBNK-UFZ-WANA226505070APH.txt index 8b39bc532d0..657b103ba09 100644 --- a/UFZ/MSBNK-UFZ-WANA226505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA226505070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clonidine CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA226511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA226511C9CFPH.txt index 16453ed6996..b81843e1518 100644 --- a/UFZ/MSBNK-UFZ-WANA226511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA226511C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clonidine CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA226513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA226513D9F1PH.txt index 2e95504fd57..29fd9fd8546 100644 --- a/UFZ/MSBNK-UFZ-WANA226513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA226513D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clonidine CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2265155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2265155BE0PH.txt index b651d990bee..8860b582ab8 100644 --- a/UFZ/MSBNK-UFZ-WANA2265155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2265155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clonidine CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2265213166PH.txt b/UFZ/MSBNK-UFZ-WANA2265213166PH.txt index 119b5f8394b..7219e232995 100644 --- a/UFZ/MSBNK-UFZ-WANA2265213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2265213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clonidine CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2265237762PH.txt b/UFZ/MSBNK-UFZ-WANA2265237762PH.txt index b29f30cff75..ea0ac51ac7f 100644 --- a/UFZ/MSBNK-UFZ-WANA2265237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2265237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clonidine CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA226525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA226525AF82PH.txt index 07f56a1da5b..d634cba7a79 100644 --- a/UFZ/MSBNK-UFZ-WANA226525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA226525AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clonidine CH$NAME: N-(2,6-dichlorophenyl)-4,5-dihydro-1H-imidazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA227101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA227101AD6CPH.txt index b0ad74a8d04..a4e117bc28a 100644 --- a/UFZ/MSBNK-UFZ-WANA227101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA227101AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dydrogesterone CH$NAME: (8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA227103B085PH.txt b/UFZ/MSBNK-UFZ-WANA227103B085PH.txt index fa59eb7f468..21e8314e2b7 100644 --- a/UFZ/MSBNK-UFZ-WANA227103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA227103B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dydrogesterone CH$NAME: (8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA227105070APH.txt b/UFZ/MSBNK-UFZ-WANA227105070APH.txt index a1249db2c82..d29721f956a 100644 --- a/UFZ/MSBNK-UFZ-WANA227105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA227105070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dydrogesterone CH$NAME: (8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2271213166PH.txt b/UFZ/MSBNK-UFZ-WANA2271213166PH.txt index 011eaaedec2..e633faa5b5f 100644 --- a/UFZ/MSBNK-UFZ-WANA2271213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2271213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dydrogesterone CH$NAME: (8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2271237762PH.txt b/UFZ/MSBNK-UFZ-WANA2271237762PH.txt index e5cea3f6b89..6034edcf2e2 100644 --- a/UFZ/MSBNK-UFZ-WANA2271237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2271237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dydrogesterone CH$NAME: (8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA227125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA227125AF82PH.txt index 4a55cfc4b59..5b203c1ccc2 100644 --- a/UFZ/MSBNK-UFZ-WANA227125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA227125AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dydrogesterone CH$NAME: (8S,9R,10S,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA227611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA227611C9CFPH.txt index 2ab72ceabe3..aaeb750854f 100644 --- a/UFZ/MSBNK-UFZ-WANA227611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA227611C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tetracain CH$NAME: Tetracaine CH$NAME: 2-(dimethylamino)ethyl 4-(butylamino)benzoate diff --git a/UFZ/MSBNK-UFZ-WANA227613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA227613D9F1PH.txt index 266db230390..5d579cc934d 100644 --- a/UFZ/MSBNK-UFZ-WANA227613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA227613D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tetracain CH$NAME: Tetracaine CH$NAME: 2-(dimethylamino)ethyl 4-(butylamino)benzoate diff --git a/UFZ/MSBNK-UFZ-WANA2276155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2276155BE0PH.txt index b0838fc284b..b848fb12ffa 100644 --- a/UFZ/MSBNK-UFZ-WANA2276155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2276155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tetracain CH$NAME: Tetracaine CH$NAME: 2-(dimethylamino)ethyl 4-(butylamino)benzoate diff --git a/UFZ/MSBNK-UFZ-WANA2276213166PH.txt b/UFZ/MSBNK-UFZ-WANA2276213166PH.txt index 7a184dfe8f2..a85b0471c97 100644 --- a/UFZ/MSBNK-UFZ-WANA2276213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2276213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tetracain CH$NAME: Tetracaine CH$NAME: 2-(dimethylamino)ethyl 4-(butylamino)benzoate diff --git a/UFZ/MSBNK-UFZ-WANA2276237762PH.txt b/UFZ/MSBNK-UFZ-WANA2276237762PH.txt index b43f8f47347..4ae6e52ce2f 100644 --- a/UFZ/MSBNK-UFZ-WANA2276237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2276237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tetracain CH$NAME: Tetracaine CH$NAME: 2-(dimethylamino)ethyl 4-(butylamino)benzoate diff --git a/UFZ/MSBNK-UFZ-WANA227625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA227625AF82PH.txt index 06fc7a0a7e2..eda460a5719 100644 --- a/UFZ/MSBNK-UFZ-WANA227625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA227625AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tetracain CH$NAME: Tetracaine CH$NAME: 2-(dimethylamino)ethyl 4-(butylamino)benzoate diff --git a/UFZ/MSBNK-UFZ-WANA228411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA228411C9CFPH.txt index 5d440513fef..e1265e00f54 100644 --- a/UFZ/MSBNK-UFZ-WANA228411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA228411C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Oxindole CH$NAME: Oxindole CH$NAME: 1,3-dihydroindol-2-one diff --git a/UFZ/MSBNK-UFZ-WANA228413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA228413D9F1PH.txt index 13fe463e7f4..42d2211d59e 100644 --- a/UFZ/MSBNK-UFZ-WANA228413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA228413D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Oxindole CH$NAME: Oxindole CH$NAME: 1,3-dihydroindol-2-one diff --git a/UFZ/MSBNK-UFZ-WANA2284155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2284155BE0PH.txt index 886e2b2e3f5..4df3971a7bd 100644 --- a/UFZ/MSBNK-UFZ-WANA2284155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2284155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Oxindole CH$NAME: Oxindole CH$NAME: 1,3-dihydroindol-2-one diff --git a/UFZ/MSBNK-UFZ-WANA2284213166PH.txt b/UFZ/MSBNK-UFZ-WANA2284213166PH.txt index 652be18fd91..5b1debccfae 100644 --- a/UFZ/MSBNK-UFZ-WANA2284213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2284213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Oxindole CH$NAME: Oxindole CH$NAME: 1,3-dihydroindol-2-one diff --git a/UFZ/MSBNK-UFZ-WANA2284237762PH.txt b/UFZ/MSBNK-UFZ-WANA2284237762PH.txt index 30a7875cb2f..d0254902588 100644 --- a/UFZ/MSBNK-UFZ-WANA2284237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2284237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Oxindole CH$NAME: Oxindole CH$NAME: 1,3-dihydroindol-2-one diff --git a/UFZ/MSBNK-UFZ-WANA228425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA228425AF82PH.txt index e0e1ed71fb4..65474bf5fe8 100644 --- a/UFZ/MSBNK-UFZ-WANA228425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA228425AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Oxindole CH$NAME: Oxindole CH$NAME: 1,3-dihydroindol-2-one diff --git a/UFZ/MSBNK-UFZ-WANA2288213166PH.txt b/UFZ/MSBNK-UFZ-WANA2288213166PH.txt index 352043dfbb2..5e3f7817f88 100644 --- a/UFZ/MSBNK-UFZ-WANA2288213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2288213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Hydrocortisonacetate CH$NAME: Hydrocortisone acetate CH$NAME: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate diff --git a/UFZ/MSBNK-UFZ-WANA2288237762PH.txt b/UFZ/MSBNK-UFZ-WANA2288237762PH.txt index 7e5433a61d6..112e768c5a8 100644 --- a/UFZ/MSBNK-UFZ-WANA2288237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2288237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Hydrocortisonacetate CH$NAME: Hydrocortisone acetate CH$NAME: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate diff --git a/UFZ/MSBNK-UFZ-WANA228825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA228825AF82PH.txt index 994d4635e2d..9438235342f 100644 --- a/UFZ/MSBNK-UFZ-WANA228825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA228825AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Hydrocortisonacetate CH$NAME: Hydrocortisone acetate CH$NAME: [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate diff --git a/UFZ/MSBNK-UFZ-WANA232701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA232701AD6CPH.txt index 13d4bb9c86f..d6821bc03ed 100644 --- a/UFZ/MSBNK-UFZ-WANA232701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA232701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 5-Chlorobenzotriazole CH$NAME: 5-chloro-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA232703B085PH.txt b/UFZ/MSBNK-UFZ-WANA232703B085PH.txt index 6efd678df66..a47dac6ae3d 100644 --- a/UFZ/MSBNK-UFZ-WANA232703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA232703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 5-Chlorobenzotriazole CH$NAME: 5-chloro-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA232705070APH.txt b/UFZ/MSBNK-UFZ-WANA232705070APH.txt index bf3377a7c85..59ecb7afe84 100644 --- a/UFZ/MSBNK-UFZ-WANA232705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA232705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 5-Chlorobenzotriazole CH$NAME: 5-chloro-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA232711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA232711C9CFPH.txt index a15eadec306..0ad35dfcb21 100644 --- a/UFZ/MSBNK-UFZ-WANA232711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA232711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 5-Chlorobenzotriazole CH$NAME: 5-chloro-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA232713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA232713D9F1PH.txt index b7405d80e75..62f21d05144 100644 --- a/UFZ/MSBNK-UFZ-WANA232713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA232713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 5-Chlorobenzotriazole CH$NAME: 5-chloro-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2327155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2327155BE0PH.txt index c3513469248..505e46eb13d 100644 --- a/UFZ/MSBNK-UFZ-WANA2327155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2327155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 5-Chlorobenzotriazole CH$NAME: 5-chloro-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2327213166PH.txt b/UFZ/MSBNK-UFZ-WANA2327213166PH.txt index 90411ab35b9..153940d987d 100644 --- a/UFZ/MSBNK-UFZ-WANA2327213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2327213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 5-Chlorobenzotriazole CH$NAME: 5-chloro-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2327237762PH.txt b/UFZ/MSBNK-UFZ-WANA2327237762PH.txt index d2139a6cfc5..ff9559aef0e 100644 --- a/UFZ/MSBNK-UFZ-WANA2327237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2327237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 5-Chlorobenzotriazole CH$NAME: 5-chloro-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA232725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA232725AF82PH.txt index 675cea20cbc..a1847ed0cd5 100644 --- a/UFZ/MSBNK-UFZ-WANA232725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA232725AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 5-Chlorobenzotriazole CH$NAME: 5-chloro-2H-benzotriazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA234711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA234711C9CFPH.txt index 5f14643d45d..e1db78eb31f 100644 --- a/UFZ/MSBNK-UFZ-WANA234711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA234711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinoline N-oxide CH$NAME: Quinoline 1-oxide CH$NAME: 1-oxidoquinolin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA234713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA234713D9F1PH.txt index a9216abd776..27b696ef309 100644 --- a/UFZ/MSBNK-UFZ-WANA234713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA234713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinoline N-oxide CH$NAME: Quinoline 1-oxide CH$NAME: 1-oxidoquinolin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA2347155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2347155BE0PH.txt index 67609755dfd..442da780436 100644 --- a/UFZ/MSBNK-UFZ-WANA2347155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2347155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinoline N-oxide CH$NAME: Quinoline 1-oxide CH$NAME: 1-oxidoquinolin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA2347213166PH.txt b/UFZ/MSBNK-UFZ-WANA2347213166PH.txt index 6fee3f71954..5a21d433693 100644 --- a/UFZ/MSBNK-UFZ-WANA2347213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2347213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinoline N-oxide CH$NAME: Quinoline 1-oxide CH$NAME: 1-oxidoquinolin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA2347237762PH.txt b/UFZ/MSBNK-UFZ-WANA2347237762PH.txt index 6b9fa52495a..2866190d360 100644 --- a/UFZ/MSBNK-UFZ-WANA2347237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2347237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinoline N-oxide CH$NAME: Quinoline 1-oxide CH$NAME: 1-oxidoquinolin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA234725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA234725AF82PH.txt index e35621ac981..d2d8e5ea00a 100644 --- a/UFZ/MSBNK-UFZ-WANA234725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA234725AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinoline N-oxide CH$NAME: Quinoline 1-oxide CH$NAME: 1-oxidoquinolin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA234801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA234801AD6CPH.txt index 07f6e9006c3..7ed2ed68f5a 100644 --- a/UFZ/MSBNK-UFZ-WANA234801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA234801AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ifosfamide CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA234803B085PH.txt b/UFZ/MSBNK-UFZ-WANA234803B085PH.txt index 67e580e1999..2e0ef59c64c 100644 --- a/UFZ/MSBNK-UFZ-WANA234803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA234803B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ifosfamide CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA234805070APH.txt b/UFZ/MSBNK-UFZ-WANA234805070APH.txt index c5c8e7909f2..dcb254a3e08 100644 --- a/UFZ/MSBNK-UFZ-WANA234805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA234805070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ifosfamide CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA234811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA234811C9CFPH.txt index 17c8cf69259..d0782675d3c 100644 --- a/UFZ/MSBNK-UFZ-WANA234811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA234811C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ifosfamide CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA234813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA234813D9F1PH.txt index d92fd5f3c70..23744cfe07b 100644 --- a/UFZ/MSBNK-UFZ-WANA234813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA234813D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ifosfamide CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2348155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2348155BE0PH.txt index d12fd0c7c0f..0007518ec72 100644 --- a/UFZ/MSBNK-UFZ-WANA2348155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2348155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ifosfamide CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2348213166PH.txt b/UFZ/MSBNK-UFZ-WANA2348213166PH.txt index b59d53d0ca6..f964c365ae0 100644 --- a/UFZ/MSBNK-UFZ-WANA2348213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2348213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ifosfamide CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2348237762PH.txt b/UFZ/MSBNK-UFZ-WANA2348237762PH.txt index da22bfa7acb..d87b6f929c8 100644 --- a/UFZ/MSBNK-UFZ-WANA2348237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2348237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ifosfamide CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA234825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA234825AF82PH.txt index ce5d7beb499..295d90c2170 100644 --- a/UFZ/MSBNK-UFZ-WANA234825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA234825AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ifosfamide CH$NAME: N,3-bis(2-chloroethyl)-2-oxo-1,3,2lambda5-oxazaphosphinan-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA235201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA235201AD6CPH.txt index f9d22c36498..ce3466f536a 100644 --- a/UFZ/MSBNK-UFZ-WANA235201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA235201AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Sulfathiazole CH$NAME: 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA235203B085PH.txt b/UFZ/MSBNK-UFZ-WANA235203B085PH.txt index 79275102b6c..a13bc380b9b 100644 --- a/UFZ/MSBNK-UFZ-WANA235203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA235203B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Sulfathiazole CH$NAME: 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA235205070APH.txt b/UFZ/MSBNK-UFZ-WANA235205070APH.txt index a92850f51c3..59082d0c7be 100644 --- a/UFZ/MSBNK-UFZ-WANA235205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA235205070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Sulfathiazole CH$NAME: 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA235211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA235211C9CFPH.txt index 6f102c6798b..c80faeb6d9b 100644 --- a/UFZ/MSBNK-UFZ-WANA235211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA235211C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Sulfathiazole CH$NAME: 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA235213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA235213D9F1PH.txt index 03d3b423fd6..8336e801baf 100644 --- a/UFZ/MSBNK-UFZ-WANA235213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA235213D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Sulfathiazole CH$NAME: 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2352155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2352155BE0PH.txt index 44be9d3dd77..968b167bd07 100644 --- a/UFZ/MSBNK-UFZ-WANA2352155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2352155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Sulfathiazole CH$NAME: 4-amino-N-(1,3-thiazol-2-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA237701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA237701AD6CPH.txt index d86d9303d11..5745b34a326 100644 --- a/UFZ/MSBNK-UFZ-WANA237701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA237701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bupirimate CH$NAME: [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA237703B085PH.txt b/UFZ/MSBNK-UFZ-WANA237703B085PH.txt index 02e47a601e0..4599d2eecc4 100644 --- a/UFZ/MSBNK-UFZ-WANA237703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA237703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bupirimate CH$NAME: [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA237705070APH.txt b/UFZ/MSBNK-UFZ-WANA237705070APH.txt index 0e8a53deb45..2828c3d28cb 100644 --- a/UFZ/MSBNK-UFZ-WANA237705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA237705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bupirimate CH$NAME: [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA237711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA237711C9CFPH.txt index fe1b5ac6c25..c92e1b9264f 100644 --- a/UFZ/MSBNK-UFZ-WANA237711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA237711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bupirimate CH$NAME: [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA237713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA237713D9F1PH.txt index 7c8a7010aab..834194b8fd3 100644 --- a/UFZ/MSBNK-UFZ-WANA237713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA237713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bupirimate CH$NAME: [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2377155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2377155BE0PH.txt index 0d59e42a6a2..3e552ebccda 100644 --- a/UFZ/MSBNK-UFZ-WANA2377155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2377155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bupirimate CH$NAME: [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2378213166PH.txt b/UFZ/MSBNK-UFZ-WANA2378213166PH.txt index 7db96fc96ab..f5798313210 100644 --- a/UFZ/MSBNK-UFZ-WANA2378213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2378213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clothianidin CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2378237762PH.txt b/UFZ/MSBNK-UFZ-WANA2378237762PH.txt index 9cd16804cbd..4e51b885b19 100644 --- a/UFZ/MSBNK-UFZ-WANA2378237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2378237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clothianidin CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA237825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA237825AF82PH.txt index 53d02a2a471..c71faf9a775 100644 --- a/UFZ/MSBNK-UFZ-WANA237825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA237825AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Clothianidin CH$NAME: 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-3-nitroguanidine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA238011C9CFPH.txt index 2407e1358f8..1830cd51bfa 100644 --- a/UFZ/MSBNK-UFZ-WANA238011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA238011C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Difenoconazole CH$NAME: 1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA238013D9F1PH.txt index bc19e46a8e4..a8e58b8cfa7 100644 --- a/UFZ/MSBNK-UFZ-WANA238013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238013D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Difenoconazole CH$NAME: 1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2380155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2380155BE0PH.txt index 9ccffacd08f..9861d78a5ff 100644 --- a/UFZ/MSBNK-UFZ-WANA2380155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2380155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Difenoconazole CH$NAME: 1-[[2-[2-chloro-4-(4-chlorophenoxy)phenyl]-4-methyl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA238201AD6CPH.txt index 8b51ff9dd77..2aadf9167b4 100644 --- a/UFZ/MSBNK-UFZ-WANA238201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA238201AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dodemorph CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238203B085PH.txt b/UFZ/MSBNK-UFZ-WANA238203B085PH.txt index ac181d91dfb..b6adedd2f77 100644 --- a/UFZ/MSBNK-UFZ-WANA238203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238203B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dodemorph CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238205070APH.txt b/UFZ/MSBNK-UFZ-WANA238205070APH.txt index 3efb85767f4..605558baab7 100644 --- a/UFZ/MSBNK-UFZ-WANA238205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA238205070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dodemorph CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA238211C9CFPH.txt index 80446adee2e..4dec0f273cd 100644 --- a/UFZ/MSBNK-UFZ-WANA238211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA238211C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dodemorph CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA238213D9F1PH.txt index 4edcec6c531..e723af39e27 100644 --- a/UFZ/MSBNK-UFZ-WANA238213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238213D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dodemorph CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2382155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2382155BE0PH.txt index 34985bb2b22..9aeb3253d3b 100644 --- a/UFZ/MSBNK-UFZ-WANA2382155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2382155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dodemorph CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2382213166PH.txt b/UFZ/MSBNK-UFZ-WANA2382213166PH.txt index 28eedd6714c..2b75087d92d 100644 --- a/UFZ/MSBNK-UFZ-WANA2382213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2382213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dodemorph CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2382237762PH.txt b/UFZ/MSBNK-UFZ-WANA2382237762PH.txt index d93af29d9ce..02c454766e2 100644 --- a/UFZ/MSBNK-UFZ-WANA2382237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2382237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dodemorph CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA238225AF82PH.txt index 445fff82c46..e050b4bd815 100644 --- a/UFZ/MSBNK-UFZ-WANA238225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238225AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dodemorph CH$NAME: 4-cyclododecyl-2,6-dimethylmorpholine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2383213166PH.txt b/UFZ/MSBNK-UFZ-WANA2383213166PH.txt index 06182b76d72..014bab4f17f 100644 --- a/UFZ/MSBNK-UFZ-WANA2383213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2383213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenoxycarb CH$NAME: ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA238325AF82PH.txt index 4ca1db4cd39..7d09797783d 100644 --- a/UFZ/MSBNK-UFZ-WANA238325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238325AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenoxycarb CH$NAME: ethyl N-[2-(4-phenoxyphenoxy)ethyl]carbamate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA238401AD6CPH.txt index 741cb4326e0..84e4f04d31e 100644 --- a/UFZ/MSBNK-UFZ-WANA238401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA238401AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenpropidin CH$NAME: 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238403B085PH.txt b/UFZ/MSBNK-UFZ-WANA238403B085PH.txt index f3de9e7af6d..41aa760c156 100644 --- a/UFZ/MSBNK-UFZ-WANA238403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238403B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenpropidin CH$NAME: 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238405070APH.txt b/UFZ/MSBNK-UFZ-WANA238405070APH.txt index 89810c9fc0b..0dbe45f59aa 100644 --- a/UFZ/MSBNK-UFZ-WANA238405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA238405070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fenpropidin CH$NAME: 1-[3-(4-tert-butylphenyl)-2-methylpropyl]piperidine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA238501AD6CPH.txt index 3c7c86b1bca..1ea2fd76933 100644 --- a/UFZ/MSBNK-UFZ-WANA238501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA238501AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluoxastrobin CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238503B085PH.txt b/UFZ/MSBNK-UFZ-WANA238503B085PH.txt index 120d22430db..32cd3457017 100644 --- a/UFZ/MSBNK-UFZ-WANA238503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238503B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluoxastrobin CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238505070APH.txt b/UFZ/MSBNK-UFZ-WANA238505070APH.txt index 952f49e2123..45ca5019719 100644 --- a/UFZ/MSBNK-UFZ-WANA238505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA238505070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluoxastrobin CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA238511C9CFPH.txt index de524fd7440..dff610c85a2 100644 --- a/UFZ/MSBNK-UFZ-WANA238511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA238511C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluoxastrobin CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA238513D9F1PH.txt index f0bc2710793..d1980740d57 100644 --- a/UFZ/MSBNK-UFZ-WANA238513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238513D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluoxastrobin CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2385155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2385155BE0PH.txt index 71ec5a7ae6c..14d0cb4f9d3 100644 --- a/UFZ/MSBNK-UFZ-WANA2385155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2385155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluoxastrobin CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2385213166PH.txt b/UFZ/MSBNK-UFZ-WANA2385213166PH.txt index f4d3a5c4bf6..9a6f248d2fe 100644 --- a/UFZ/MSBNK-UFZ-WANA2385213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2385213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluoxastrobin CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2385237762PH.txt b/UFZ/MSBNK-UFZ-WANA2385237762PH.txt index 5aef411a0d7..a8182af1a60 100644 --- a/UFZ/MSBNK-UFZ-WANA2385237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2385237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluoxastrobin CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA238525AF82PH.txt index 982c389f22c..57092ef44ed 100644 --- a/UFZ/MSBNK-UFZ-WANA238525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238525AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluoxastrobin CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA238601AD6CPH.txt index 1e8a20ea2b6..b30bde44124 100644 --- a/UFZ/MSBNK-UFZ-WANA238601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA238601AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imidacloprid-urea CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238603B085PH.txt b/UFZ/MSBNK-UFZ-WANA238603B085PH.txt index 720ed8d2d0b..30a49a86015 100644 --- a/UFZ/MSBNK-UFZ-WANA238603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238603B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imidacloprid-urea CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238605070APH.txt b/UFZ/MSBNK-UFZ-WANA238605070APH.txt index b0ef2e1f022..622162ac2a5 100644 --- a/UFZ/MSBNK-UFZ-WANA238605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA238605070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imidacloprid-urea CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA238611C9CFPH.txt index 22b09868714..26cdd3d8552 100644 --- a/UFZ/MSBNK-UFZ-WANA238611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA238611C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imidacloprid-urea CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA238613D9F1PH.txt index b9ff5b472ff..aefafe38b1a 100644 --- a/UFZ/MSBNK-UFZ-WANA238613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238613D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imidacloprid-urea CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2386155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2386155BE0PH.txt index 3517102b993..ee55c177173 100644 --- a/UFZ/MSBNK-UFZ-WANA2386155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2386155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imidacloprid-urea CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]imidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA238701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA238701AD6CPH.txt index 872a392cea6..a4f2c9d68b8 100644 --- a/UFZ/MSBNK-UFZ-WANA238701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA238701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imidacloprid-guanidine CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA238703B085PH.txt b/UFZ/MSBNK-UFZ-WANA238703B085PH.txt index 94e673e9d3a..13d3b994595 100644 --- a/UFZ/MSBNK-UFZ-WANA238703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imidacloprid-guanidine CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA238705070APH.txt b/UFZ/MSBNK-UFZ-WANA238705070APH.txt index 083ae2260c6..9af28e276d4 100644 --- a/UFZ/MSBNK-UFZ-WANA238705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA238705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imidacloprid-guanidine CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA238711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA238711C9CFPH.txt index 3387a15d546..046f83580b3 100644 --- a/UFZ/MSBNK-UFZ-WANA238711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA238711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imidacloprid-guanidine CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA238713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA238713D9F1PH.txt index 5502e31dd9e..645afefa862 100644 --- a/UFZ/MSBNK-UFZ-WANA238713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imidacloprid-guanidine CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA2387155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2387155BE0PH.txt index 54e2e8f4ee4..342ed2e9386 100644 --- a/UFZ/MSBNK-UFZ-WANA2387155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2387155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imidacloprid-guanidine CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA2387213166PH.txt b/UFZ/MSBNK-UFZ-WANA2387213166PH.txt index c1d04788429..ab095f6f607 100644 --- a/UFZ/MSBNK-UFZ-WANA2387213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2387213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imidacloprid-guanidine CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA2387237762PH.txt b/UFZ/MSBNK-UFZ-WANA2387237762PH.txt index 8ef238c59d5..e30cc0a1e4e 100644 --- a/UFZ/MSBNK-UFZ-WANA2387237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2387237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imidacloprid-guanidine CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA238725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA238725AF82PH.txt index 083f167e820..f025628687f 100644 --- a/UFZ/MSBNK-UFZ-WANA238725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238725AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imidacloprid-guanidine CH$NAME: (2z)-1-[(6-Chloropyridin-3-Yl)methyl]imidazolidin-2-Imine CH$NAME: 1-[(6-chloropyridin-3-yl)methyl]-4,5-dihydroimidazol-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA238901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA238901AD6CPH.txt index 28a972c2752..ed57d34d4be 100644 --- a/UFZ/MSBNK-UFZ-WANA238901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA238901AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Oxadiazone CH$NAME: Oxadiazon CH$NAME: 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one diff --git a/UFZ/MSBNK-UFZ-WANA238903B085PH.txt b/UFZ/MSBNK-UFZ-WANA238903B085PH.txt index 9a3fd37576a..54a13e67c91 100644 --- a/UFZ/MSBNK-UFZ-WANA238903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA238903B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Oxadiazone CH$NAME: Oxadiazon CH$NAME: 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one diff --git a/UFZ/MSBNK-UFZ-WANA238905070APH.txt b/UFZ/MSBNK-UFZ-WANA238905070APH.txt index 2bb6a23f314..6d1910856af 100644 --- a/UFZ/MSBNK-UFZ-WANA238905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA238905070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Oxadiazone CH$NAME: Oxadiazon CH$NAME: 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one diff --git a/UFZ/MSBNK-UFZ-WANA239001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA239001AD6CPH.txt index 88521d4500f..90c9de8ffd9 100644 --- a/UFZ/MSBNK-UFZ-WANA239001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA239001AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propyzamide CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239003B085PH.txt b/UFZ/MSBNK-UFZ-WANA239003B085PH.txt index 94885e54957..ea8e85db736 100644 --- a/UFZ/MSBNK-UFZ-WANA239003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA239003B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propyzamide CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239005070APH.txt b/UFZ/MSBNK-UFZ-WANA239005070APH.txt index af4cde16ad0..2aa027129f1 100644 --- a/UFZ/MSBNK-UFZ-WANA239005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA239005070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propyzamide CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA239011C9CFPH.txt index 3da89502978..84dd5ff524e 100644 --- a/UFZ/MSBNK-UFZ-WANA239011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA239011C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propyzamide CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA239013D9F1PH.txt index 5e4d3e10a6a..85e050234ce 100644 --- a/UFZ/MSBNK-UFZ-WANA239013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA239013D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propyzamide CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2390155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2390155BE0PH.txt index 6576547295a..97e7295e42d 100644 --- a/UFZ/MSBNK-UFZ-WANA2390155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2390155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propyzamide CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2390213166PH.txt b/UFZ/MSBNK-UFZ-WANA2390213166PH.txt index c4f6b1b3e5c..b87bc9c957c 100644 --- a/UFZ/MSBNK-UFZ-WANA2390213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2390213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propyzamide CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2390237762PH.txt b/UFZ/MSBNK-UFZ-WANA2390237762PH.txt index 52a6371d101..d2d370a5dea 100644 --- a/UFZ/MSBNK-UFZ-WANA2390237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2390237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propyzamide CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA239025AF82PH.txt index 22292caab56..dbff9713beb 100644 --- a/UFZ/MSBNK-UFZ-WANA239025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA239025AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Propyzamide CH$NAME: 3,5-dichloro-N-(2-methylbut-3-yn-2-yl)benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA239201AD6CPH.txt index 60a03958799..dd6251218e4 100644 --- a/UFZ/MSBNK-UFZ-WANA239201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA239201AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinmerac CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239203B085PH.txt b/UFZ/MSBNK-UFZ-WANA239203B085PH.txt index d01a1858b26..de561290ec9 100644 --- a/UFZ/MSBNK-UFZ-WANA239203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA239203B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinmerac CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239205070APH.txt b/UFZ/MSBNK-UFZ-WANA239205070APH.txt index 90d75e0db68..3155425894d 100644 --- a/UFZ/MSBNK-UFZ-WANA239205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA239205070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinmerac CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA239211C9CFPH.txt index fcc54ed6dba..301ff5550f7 100644 --- a/UFZ/MSBNK-UFZ-WANA239211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA239211C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinmerac CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA239213D9F1PH.txt index cb5e07bf01e..cb611e2dc46 100644 --- a/UFZ/MSBNK-UFZ-WANA239213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA239213D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinmerac CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2392155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2392155BE0PH.txt index 7acc4de4b89..050f5ec6da2 100644 --- a/UFZ/MSBNK-UFZ-WANA2392155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2392155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinmerac CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2392213166PH.txt b/UFZ/MSBNK-UFZ-WANA2392213166PH.txt index b420e3505db..1d6134e369f 100644 --- a/UFZ/MSBNK-UFZ-WANA2392213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2392213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinmerac CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2392237762PH.txt b/UFZ/MSBNK-UFZ-WANA2392237762PH.txt index d4d7daa0d63..a9862ce51ad 100644 --- a/UFZ/MSBNK-UFZ-WANA2392237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2392237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinmerac CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA239225AF82PH.txt index 57aaa87e02d..eb74a0dc15a 100644 --- a/UFZ/MSBNK-UFZ-WANA239225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA239225AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinmerac CH$NAME: 7-chloro-3-methylquinoline-8-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA239901AD6CPH.txt index 263c6ad1779..557e47e2e61 100644 --- a/UFZ/MSBNK-UFZ-WANA239901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA239901AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Orlistat CH$NAME: [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239903B085PH.txt b/UFZ/MSBNK-UFZ-WANA239903B085PH.txt index c2c0f9f783a..b0354b28b0f 100644 --- a/UFZ/MSBNK-UFZ-WANA239903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA239903B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Orlistat CH$NAME: [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239905070APH.txt b/UFZ/MSBNK-UFZ-WANA239905070APH.txt index b4df06ca12e..add4cacd49c 100644 --- a/UFZ/MSBNK-UFZ-WANA239905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA239905070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Orlistat CH$NAME: [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA239911C9CFPH.txt index 77cbbe9e7f2..8a61ebdf03c 100644 --- a/UFZ/MSBNK-UFZ-WANA239911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA239911C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Orlistat CH$NAME: [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA239913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA239913D9F1PH.txt index cb14fe99231..74170bc952b 100644 --- a/UFZ/MSBNK-UFZ-WANA239913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA239913D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Orlistat CH$NAME: [(2S)-1-[(2S,3S)-3-hexyl-4-oxooxetan-2-yl]tridecan-2-yl] (2S)-2-formamido-4-methylpentanoate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA240001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA240001AD6CPH.txt index 70ad76376a5..c994ad1026d 100644 --- a/UFZ/MSBNK-UFZ-WANA240001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA240001AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Sulfadimethoxine CH$NAME: 4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA240003B085PH.txt b/UFZ/MSBNK-UFZ-WANA240003B085PH.txt index 74c77691a17..e4b80d76fbe 100644 --- a/UFZ/MSBNK-UFZ-WANA240003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA240003B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Sulfadimethoxine CH$NAME: 4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA240005070APH.txt b/UFZ/MSBNK-UFZ-WANA240005070APH.txt index bb4999e8401..35b9f48b71e 100644 --- a/UFZ/MSBNK-UFZ-WANA240005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA240005070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Sulfadimethoxine CH$NAME: 4-amino-N-(2,6-dimethoxypyrimidin-4-yl)benzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA240401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA240401AD6CPH.txt index b7decbfd19d..3378de4d1f3 100644 --- a/UFZ/MSBNK-UFZ-WANA240401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA240401AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzocain CH$NAME: Benzocaine CH$NAME: ethyl 4-aminobenzoate diff --git a/UFZ/MSBNK-UFZ-WANA240403B085PH.txt b/UFZ/MSBNK-UFZ-WANA240403B085PH.txt index b86227a4c54..72b5047f83d 100644 --- a/UFZ/MSBNK-UFZ-WANA240403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA240403B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzocain CH$NAME: Benzocaine CH$NAME: ethyl 4-aminobenzoate diff --git a/UFZ/MSBNK-UFZ-WANA240405070APH.txt b/UFZ/MSBNK-UFZ-WANA240405070APH.txt index affbfed8291..5b78b836d95 100644 --- a/UFZ/MSBNK-UFZ-WANA240405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA240405070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzocain CH$NAME: Benzocaine CH$NAME: ethyl 4-aminobenzoate diff --git a/UFZ/MSBNK-UFZ-WANA240411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA240411C9CFPH.txt index 14968058c80..e03ca2d80bf 100644 --- a/UFZ/MSBNK-UFZ-WANA240411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA240411C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzocain CH$NAME: Benzocaine CH$NAME: ethyl 4-aminobenzoate diff --git a/UFZ/MSBNK-UFZ-WANA240413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA240413D9F1PH.txt index 35de2502d1d..6800f268fb2 100644 --- a/UFZ/MSBNK-UFZ-WANA240413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA240413D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzocain CH$NAME: Benzocaine CH$NAME: ethyl 4-aminobenzoate diff --git a/UFZ/MSBNK-UFZ-WANA2404155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2404155BE0PH.txt index b9880f96652..d7e1294be37 100644 --- a/UFZ/MSBNK-UFZ-WANA2404155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2404155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzocain CH$NAME: Benzocaine CH$NAME: ethyl 4-aminobenzoate diff --git a/UFZ/MSBNK-UFZ-WANA2404213166PH.txt b/UFZ/MSBNK-UFZ-WANA2404213166PH.txt index 62a68388840..7d81bb8e265 100644 --- a/UFZ/MSBNK-UFZ-WANA2404213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2404213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzocain CH$NAME: Benzocaine CH$NAME: ethyl 4-aminobenzoate diff --git a/UFZ/MSBNK-UFZ-WANA2404237762PH.txt b/UFZ/MSBNK-UFZ-WANA2404237762PH.txt index 242911a2a45..fc5aefc7715 100644 --- a/UFZ/MSBNK-UFZ-WANA2404237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2404237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzocain CH$NAME: Benzocaine CH$NAME: ethyl 4-aminobenzoate diff --git a/UFZ/MSBNK-UFZ-WANA240425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA240425AF82PH.txt index 99f461be1a4..88827be26e5 100644 --- a/UFZ/MSBNK-UFZ-WANA240425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA240425AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzocain CH$NAME: Benzocaine CH$NAME: ethyl 4-aminobenzoate diff --git a/UFZ/MSBNK-UFZ-WANA240511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA240511C9CFPH.txt index b72402e4e58..be2bf9ef230 100644 --- a/UFZ/MSBNK-UFZ-WANA240511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA240511C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metoprolol acid CH$NAME: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA240513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA240513D9F1PH.txt index 481edb91288..f83495fa2ca 100644 --- a/UFZ/MSBNK-UFZ-WANA240513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA240513D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metoprolol acid CH$NAME: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2405155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2405155BE0PH.txt index 549edea6009..4ecc0ac3c37 100644 --- a/UFZ/MSBNK-UFZ-WANA2405155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2405155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metoprolol acid CH$NAME: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2405213166PH.txt b/UFZ/MSBNK-UFZ-WANA2405213166PH.txt index 57ce83ff7e5..71ddd7f2344 100644 --- a/UFZ/MSBNK-UFZ-WANA2405213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2405213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metoprolol acid CH$NAME: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2405237762PH.txt b/UFZ/MSBNK-UFZ-WANA2405237762PH.txt index 7e5b8a62a93..4ff2722fd66 100644 --- a/UFZ/MSBNK-UFZ-WANA2405237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2405237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metoprolol acid CH$NAME: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA240525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA240525AF82PH.txt index df03a82cde8..4fac2b3aa32 100644 --- a/UFZ/MSBNK-UFZ-WANA240525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA240525AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metoprolol acid CH$NAME: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA240601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA240601AD6CPH.txt index 335e788e034..9150c43174b 100644 --- a/UFZ/MSBNK-UFZ-WANA240601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA240601AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bifonazol CH$NAME: Bifonazole CH$NAME: 1-[phenyl-(4-phenylphenyl)methyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA240603B085PH.txt b/UFZ/MSBNK-UFZ-WANA240603B085PH.txt index acd9cb92aa2..0e499ac04af 100644 --- a/UFZ/MSBNK-UFZ-WANA240603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA240603B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bifonazol CH$NAME: Bifonazole CH$NAME: 1-[phenyl-(4-phenylphenyl)methyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA240605070APH.txt b/UFZ/MSBNK-UFZ-WANA240605070APH.txt index b5c8b3f3976..86073d93eb8 100644 --- a/UFZ/MSBNK-UFZ-WANA240605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA240605070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bifonazol CH$NAME: Bifonazole CH$NAME: 1-[phenyl-(4-phenylphenyl)methyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA240611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA240611C9CFPH.txt index 891af1536d4..091dc85d093 100644 --- a/UFZ/MSBNK-UFZ-WANA240611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA240611C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bifonazol CH$NAME: Bifonazole CH$NAME: 1-[phenyl-(4-phenylphenyl)methyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA240613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA240613D9F1PH.txt index 1cfbbb9163a..8fe7ab306ce 100644 --- a/UFZ/MSBNK-UFZ-WANA240613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA240613D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bifonazol CH$NAME: Bifonazole CH$NAME: 1-[phenyl-(4-phenylphenyl)methyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA2406155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2406155BE0PH.txt index ffd293a06ab..c83fa26d46a 100644 --- a/UFZ/MSBNK-UFZ-WANA2406155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2406155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Bifonazol CH$NAME: Bifonazole CH$NAME: 1-[phenyl-(4-phenylphenyl)methyl]imidazole diff --git a/UFZ/MSBNK-UFZ-WANA240801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA240801AD6CPH.txt index e3892406d28..aee0b6640ad 100644 --- a/UFZ/MSBNK-UFZ-WANA240801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA240801AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ebastin CH$NAME: Ebastine CH$NAME: 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one diff --git a/UFZ/MSBNK-UFZ-WANA240803B085PH.txt b/UFZ/MSBNK-UFZ-WANA240803B085PH.txt index a27e80ff4f6..8c231af6427 100644 --- a/UFZ/MSBNK-UFZ-WANA240803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA240803B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ebastin CH$NAME: Ebastine CH$NAME: 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one diff --git a/UFZ/MSBNK-UFZ-WANA240805070APH.txt b/UFZ/MSBNK-UFZ-WANA240805070APH.txt index c22f2c483b7..897d46011c0 100644 --- a/UFZ/MSBNK-UFZ-WANA240805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA240805070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ebastin CH$NAME: Ebastine CH$NAME: 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one diff --git a/UFZ/MSBNK-UFZ-WANA2408213166PH.txt b/UFZ/MSBNK-UFZ-WANA2408213166PH.txt index a04f78ebe58..d0d22c734bc 100644 --- a/UFZ/MSBNK-UFZ-WANA2408213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2408213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ebastin CH$NAME: Ebastine CH$NAME: 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one diff --git a/UFZ/MSBNK-UFZ-WANA2408237762PH.txt b/UFZ/MSBNK-UFZ-WANA2408237762PH.txt index 88f35855a33..8bc5ec5627d 100644 --- a/UFZ/MSBNK-UFZ-WANA2408237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2408237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ebastin CH$NAME: Ebastine CH$NAME: 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one diff --git a/UFZ/MSBNK-UFZ-WANA240825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA240825AF82PH.txt index 4078ea7c3a6..72756378f78 100644 --- a/UFZ/MSBNK-UFZ-WANA240825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA240825AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ebastin CH$NAME: Ebastine CH$NAME: 4-(4-benzhydryloxypiperidin-1-yl)-1-(4-tert-butylphenyl)butan-1-one diff --git a/UFZ/MSBNK-UFZ-WANA241201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA241201AD6CPH.txt index 33136752ea0..040a5b08361 100644 --- a/UFZ/MSBNK-UFZ-WANA241201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA241201AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Oxybutynin CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA241203B085PH.txt b/UFZ/MSBNK-UFZ-WANA241203B085PH.txt index 5cfa70be90b..d11e8832c57 100644 --- a/UFZ/MSBNK-UFZ-WANA241203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA241203B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Oxybutynin CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA241205070APH.txt b/UFZ/MSBNK-UFZ-WANA241205070APH.txt index 3e1e34bbda4..74b4234ad99 100644 --- a/UFZ/MSBNK-UFZ-WANA241205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA241205070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Oxybutynin CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA241211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA241211C9CFPH.txt index 376f6f389ee..82eaee00943 100644 --- a/UFZ/MSBNK-UFZ-WANA241211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA241211C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Oxybutynin CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA241213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA241213D9F1PH.txt index 097d959e6df..f202fdfd303 100644 --- a/UFZ/MSBNK-UFZ-WANA241213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA241213D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Oxybutynin CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2412155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2412155BE0PH.txt index 190239ee4e6..92498f6380f 100644 --- a/UFZ/MSBNK-UFZ-WANA2412155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2412155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Oxybutynin CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2412213166PH.txt b/UFZ/MSBNK-UFZ-WANA2412213166PH.txt index 10b4aea193b..f3323ce714e 100644 --- a/UFZ/MSBNK-UFZ-WANA2412213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2412213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Oxybutynin CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2412237762PH.txt b/UFZ/MSBNK-UFZ-WANA2412237762PH.txt index 9d66f25db84..4faa9cc8420 100644 --- a/UFZ/MSBNK-UFZ-WANA2412237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2412237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Oxybutynin CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA241225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA241225AF82PH.txt index 7d02791d81c..72c7bdd9616 100644 --- a/UFZ/MSBNK-UFZ-WANA241225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA241225AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Oxybutynin CH$NAME: 4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2413213166PH.txt b/UFZ/MSBNK-UFZ-WANA2413213166PH.txt index 923e75af2a1..0c5eaed6ff3 100644 --- a/UFZ/MSBNK-UFZ-WANA2413213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2413213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Nitrendipin CH$NAME: Nitrendipine CH$NAME: 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA2413237762PH.txt b/UFZ/MSBNK-UFZ-WANA2413237762PH.txt index e4113185f6d..506bf5345de 100644 --- a/UFZ/MSBNK-UFZ-WANA2413237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2413237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Nitrendipin CH$NAME: Nitrendipine CH$NAME: 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA241325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA241325AF82PH.txt index 54fea11ee7f..822ecc6535b 100644 --- a/UFZ/MSBNK-UFZ-WANA241325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA241325AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Nitrendipin CH$NAME: Nitrendipine CH$NAME: 5-O-ethyl 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate diff --git a/UFZ/MSBNK-UFZ-WANA242801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA242801AD6CPH.txt index 2da0565b397..4c8bc80a261 100644 --- a/UFZ/MSBNK-UFZ-WANA242801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA242801AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Medroxyprogesteroneacetate CH$NAME: Medroxyprogesterone acetate CH$NAME: [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate diff --git a/UFZ/MSBNK-UFZ-WANA242803B085PH.txt b/UFZ/MSBNK-UFZ-WANA242803B085PH.txt index b64d8dfb037..86030221377 100644 --- a/UFZ/MSBNK-UFZ-WANA242803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA242803B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Medroxyprogesteroneacetate CH$NAME: Medroxyprogesterone acetate CH$NAME: [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate diff --git a/UFZ/MSBNK-UFZ-WANA242805070APH.txt b/UFZ/MSBNK-UFZ-WANA242805070APH.txt index be20cf25261..877fe2ee7c2 100644 --- a/UFZ/MSBNK-UFZ-WANA242805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA242805070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Medroxyprogesteroneacetate CH$NAME: Medroxyprogesterone acetate CH$NAME: [(6S,8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate diff --git a/UFZ/MSBNK-UFZ-WANA242913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA242913D9F1PH.txt index c4266b3c473..1ebebe2afb0 100644 --- a/UFZ/MSBNK-UFZ-WANA242913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA242913D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Megestrol-17-acetate CH$NAME: Megestrol acetate CH$NAME: [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate diff --git a/UFZ/MSBNK-UFZ-WANA2429155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2429155BE0PH.txt index 5fe7ae5634b..e39665359e0 100644 --- a/UFZ/MSBNK-UFZ-WANA2429155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2429155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Megestrol-17-acetate CH$NAME: Megestrol acetate CH$NAME: [(8R,9S,10R,13S,14S,17R)-17-acetyl-6,10,13-trimethyl-3-oxo-2,8,9,11,12,14,15,16-octahydro-1H-cyclopenta[a]phenanthren-17-yl] acetate diff --git a/UFZ/MSBNK-UFZ-WANA243101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA243101AD6CPH.txt index cb2685f0e8b..33fa19598a5 100644 --- a/UFZ/MSBNK-UFZ-WANA243101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA243101AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 7-Amino-4-methylcoumarin CH$NAME: 7-amino-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243103B085PH.txt b/UFZ/MSBNK-UFZ-WANA243103B085PH.txt index 8755a0dee51..2b34fe4999b 100644 --- a/UFZ/MSBNK-UFZ-WANA243103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA243103B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 7-Amino-4-methylcoumarin CH$NAME: 7-amino-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243105070APH.txt b/UFZ/MSBNK-UFZ-WANA243105070APH.txt index 3acdf525939..2095bbb6c82 100644 --- a/UFZ/MSBNK-UFZ-WANA243105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA243105070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 7-Amino-4-methylcoumarin CH$NAME: 7-amino-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA243111C9CFPH.txt index 27f5fe1e39c..75be1777338 100644 --- a/UFZ/MSBNK-UFZ-WANA243111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA243111C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 7-Amino-4-methylcoumarin CH$NAME: 7-amino-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA243113D9F1PH.txt index e00f6f4e493..eeaa2d53448 100644 --- a/UFZ/MSBNK-UFZ-WANA243113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA243113D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 7-Amino-4-methylcoumarin CH$NAME: 7-amino-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2431155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2431155BE0PH.txt index c63221068f9..6dc17cfc798 100644 --- a/UFZ/MSBNK-UFZ-WANA2431155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2431155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 7-Amino-4-methylcoumarin CH$NAME: 7-amino-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2431213166PH.txt b/UFZ/MSBNK-UFZ-WANA2431213166PH.txt index 55a17a7ae4f..55b825a31d3 100644 --- a/UFZ/MSBNK-UFZ-WANA2431213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2431213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 7-Amino-4-methylcoumarin CH$NAME: 7-amino-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2431237762PH.txt b/UFZ/MSBNK-UFZ-WANA2431237762PH.txt index 4482bae8d6b..6a22462c7cb 100644 --- a/UFZ/MSBNK-UFZ-WANA2431237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2431237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 7-Amino-4-methylcoumarin CH$NAME: 7-amino-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA243125AF82PH.txt index c1c60eb21cc..3e8b64c8da3 100644 --- a/UFZ/MSBNK-UFZ-WANA243125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA243125AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 7-Amino-4-methylcoumarin CH$NAME: 7-amino-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA243201AD6CPH.txt index 8c7fb08bbc7..1d09ed3e48b 100644 --- a/UFZ/MSBNK-UFZ-WANA243201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA243201AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2(4-morpholinyl)benzothiazole CH$NAME: 2-(4-Morpholinyl)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-yl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA243203B085PH.txt b/UFZ/MSBNK-UFZ-WANA243203B085PH.txt index b56e4bb8405..e2e51524765 100644 --- a/UFZ/MSBNK-UFZ-WANA243203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA243203B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2(4-morpholinyl)benzothiazole CH$NAME: 2-(4-Morpholinyl)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-yl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA243205070APH.txt b/UFZ/MSBNK-UFZ-WANA243205070APH.txt index 0b162d42fcd..f928d8f2ba1 100644 --- a/UFZ/MSBNK-UFZ-WANA243205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA243205070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2(4-morpholinyl)benzothiazole CH$NAME: 2-(4-Morpholinyl)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-yl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA243211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA243211C9CFPH.txt index 7ccbf0d8dfa..0cc45cdcb17 100644 --- a/UFZ/MSBNK-UFZ-WANA243211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA243211C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2(4-morpholinyl)benzothiazole CH$NAME: 2-(4-Morpholinyl)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-yl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA243213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA243213D9F1PH.txt index ddf3753b051..e8aec7288e0 100644 --- a/UFZ/MSBNK-UFZ-WANA243213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA243213D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2(4-morpholinyl)benzothiazole CH$NAME: 2-(4-Morpholinyl)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-yl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA2432155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2432155BE0PH.txt index 5f4e8c33648..3532307e218 100644 --- a/UFZ/MSBNK-UFZ-WANA2432155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2432155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2(4-morpholinyl)benzothiazole CH$NAME: 2-(4-Morpholinyl)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-yl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA243301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA243301AD6CPH.txt index dcad00057f3..78c2283f801 100644 --- a/UFZ/MSBNK-UFZ-WANA243301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA243301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Morpholinothiobenzothiazole CH$NAME: 2-(Morpholinothio)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA243303B085PH.txt b/UFZ/MSBNK-UFZ-WANA243303B085PH.txt index 8a01a901d01..a5d1b1b6898 100644 --- a/UFZ/MSBNK-UFZ-WANA243303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA243303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Morpholinothiobenzothiazole CH$NAME: 2-(Morpholinothio)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA243305070APH.txt b/UFZ/MSBNK-UFZ-WANA243305070APH.txt index bf8eac508ca..5553f6c0eb0 100644 --- a/UFZ/MSBNK-UFZ-WANA243305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA243305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Morpholinothiobenzothiazole CH$NAME: 2-(Morpholinothio)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA243311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA243311C9CFPH.txt index ca8c3236edf..a73534b5077 100644 --- a/UFZ/MSBNK-UFZ-WANA243311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA243311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Morpholinothiobenzothiazole CH$NAME: 2-(Morpholinothio)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA243313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA243313D9F1PH.txt index 7000b5a0eea..a86c783be29 100644 --- a/UFZ/MSBNK-UFZ-WANA243313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA243313D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Morpholinothiobenzothiazole CH$NAME: 2-(Morpholinothio)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA2433155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2433155BE0PH.txt index 5e7118162e4..8e8bdff345b 100644 --- a/UFZ/MSBNK-UFZ-WANA2433155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2433155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Morpholinothiobenzothiazole CH$NAME: 2-(Morpholinothio)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA2433213166PH.txt b/UFZ/MSBNK-UFZ-WANA2433213166PH.txt index 820befa9ca2..0895b1ac617 100644 --- a/UFZ/MSBNK-UFZ-WANA2433213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2433213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Morpholinothiobenzothiazole CH$NAME: 2-(Morpholinothio)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA2433237762PH.txt b/UFZ/MSBNK-UFZ-WANA2433237762PH.txt index 4fbf64ee8bc..50c5f8e528e 100644 --- a/UFZ/MSBNK-UFZ-WANA2433237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2433237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Morpholinothiobenzothiazole CH$NAME: 2-(Morpholinothio)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA243325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA243325AF82PH.txt index 3e0f5cd9585..6a7ad529b73 100644 --- a/UFZ/MSBNK-UFZ-WANA243325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA243325AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Morpholinothiobenzothiazole CH$NAME: 2-(Morpholinothio)benzothiazole CH$NAME: 4-(1,3-benzothiazol-2-ylsulfanyl)morpholine diff --git a/UFZ/MSBNK-UFZ-WANA243411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA243411C9CFPH.txt index 92abdb5a4b2..1e2c39faac6 100644 --- a/UFZ/MSBNK-UFZ-WANA243411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA243411C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 7-Diethylamino-4-methylcoumarin CH$NAME: 7-(diethylamino)-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA243413D9F1PH.txt index d4b24ab7e48..b2d50bfb041 100644 --- a/UFZ/MSBNK-UFZ-WANA243413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA243413D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 7-Diethylamino-4-methylcoumarin CH$NAME: 7-(diethylamino)-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2434155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2434155BE0PH.txt index 4cedf0ea5ab..5d19868ba93 100644 --- a/UFZ/MSBNK-UFZ-WANA2434155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2434155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 7-Diethylamino-4-methylcoumarin CH$NAME: 7-(diethylamino)-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2434213166PH.txt b/UFZ/MSBNK-UFZ-WANA2434213166PH.txt index a7421e76750..4a47f253f31 100644 --- a/UFZ/MSBNK-UFZ-WANA2434213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2434213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 7-Diethylamino-4-methylcoumarin CH$NAME: 7-(diethylamino)-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2434237762PH.txt b/UFZ/MSBNK-UFZ-WANA2434237762PH.txt index 56785b2dec3..4ba74877330 100644 --- a/UFZ/MSBNK-UFZ-WANA2434237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2434237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 7-Diethylamino-4-methylcoumarin CH$NAME: 7-(diethylamino)-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA243425AF82PH.txt index 47894285380..060814ff400 100644 --- a/UFZ/MSBNK-UFZ-WANA243425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA243425AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 7-Diethylamino-4-methylcoumarin CH$NAME: 7-(diethylamino)-4-methylchromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA243801AD6CPH.txt index cb8167757da..af4230f6cc9 100644 --- a/UFZ/MSBNK-UFZ-WANA243801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA243801AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Cyclohexyl-2-benzothiazole-amine CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243803B085PH.txt b/UFZ/MSBNK-UFZ-WANA243803B085PH.txt index a96c1889dbc..2869eec7ee5 100644 --- a/UFZ/MSBNK-UFZ-WANA243803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA243803B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Cyclohexyl-2-benzothiazole-amine CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243805070APH.txt b/UFZ/MSBNK-UFZ-WANA243805070APH.txt index 3903de81c95..88ab88aff3c 100644 --- a/UFZ/MSBNK-UFZ-WANA243805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA243805070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Cyclohexyl-2-benzothiazole-amine CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA243811C9CFPH.txt index 7b1ecd221bd..6aa7fc713d3 100644 --- a/UFZ/MSBNK-UFZ-WANA243811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA243811C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Cyclohexyl-2-benzothiazole-amine CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA243813D9F1PH.txt index 66409ed9331..7b28492a6b2 100644 --- a/UFZ/MSBNK-UFZ-WANA243813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA243813D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Cyclohexyl-2-benzothiazole-amine CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2438155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2438155BE0PH.txt index 64bac9b7136..54b034763c7 100644 --- a/UFZ/MSBNK-UFZ-WANA2438155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2438155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Cyclohexyl-2-benzothiazole-amine CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2438213166PH.txt b/UFZ/MSBNK-UFZ-WANA2438213166PH.txt index 179cf78eb01..b1a574065a9 100644 --- a/UFZ/MSBNK-UFZ-WANA2438213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2438213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Cyclohexyl-2-benzothiazole-amine CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2438237762PH.txt b/UFZ/MSBNK-UFZ-WANA2438237762PH.txt index 94aaae03bed..9c5e35ed7bd 100644 --- a/UFZ/MSBNK-UFZ-WANA2438237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2438237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Cyclohexyl-2-benzothiazole-amine CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA243825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA243825AF82PH.txt index dd749221002..a4a67bfdffc 100644 --- a/UFZ/MSBNK-UFZ-WANA243825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA243825AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Cyclohexyl-2-benzothiazole-amine CH$NAME: N-cyclohexyl-1,3-benzothiazol-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA245601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA245601AD6CPH.txt index 444e87cadc4..422a25f545a 100644 --- a/UFZ/MSBNK-UFZ-WANA245601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA245601AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Velvione CH$NAME: cyclohexadec-5-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA245603B085PH.txt b/UFZ/MSBNK-UFZ-WANA245603B085PH.txt index 54f73f12780..4d70cb4442d 100644 --- a/UFZ/MSBNK-UFZ-WANA245603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA245603B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Velvione CH$NAME: cyclohexadec-5-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA245605070APH.txt b/UFZ/MSBNK-UFZ-WANA245605070APH.txt index 30774b9bdd6..50f4d7a7ac4 100644 --- a/UFZ/MSBNK-UFZ-WANA245605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA245605070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Velvione CH$NAME: cyclohexadec-5-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA245611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA245611C9CFPH.txt index f0bd994b896..fcd73f77c69 100644 --- a/UFZ/MSBNK-UFZ-WANA245611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA245611C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Velvione CH$NAME: cyclohexadec-5-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA245613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA245613D9F1PH.txt index f02944687ae..7506cf7f360 100644 --- a/UFZ/MSBNK-UFZ-WANA245613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA245613D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Velvione CH$NAME: cyclohexadec-5-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2456155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2456155BE0PH.txt index 64ff817247d..567d06c13bb 100644 --- a/UFZ/MSBNK-UFZ-WANA2456155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2456155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Velvione CH$NAME: cyclohexadec-5-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2456213166PH.txt b/UFZ/MSBNK-UFZ-WANA2456213166PH.txt index 10df3cac40b..f4602081618 100644 --- a/UFZ/MSBNK-UFZ-WANA2456213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2456213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Velvione CH$NAME: cyclohexadec-5-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2456237762PH.txt b/UFZ/MSBNK-UFZ-WANA2456237762PH.txt index 3254797ac7e..7a9a582b3e1 100644 --- a/UFZ/MSBNK-UFZ-WANA2456237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2456237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Velvione CH$NAME: cyclohexadec-5-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA245625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA245625AF82PH.txt index 7d1072b7a6b..6398b132db2 100644 --- a/UFZ/MSBNK-UFZ-WANA245625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA245625AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Velvione CH$NAME: cyclohexadec-5-en-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA246011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA246011C9CFPH.txt index 921a7551468..6e6bcea8c5b 100644 --- a/UFZ/MSBNK-UFZ-WANA246011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA246011C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Allethrin CH$NAME: (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA246013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA246013D9F1PH.txt index 9e5c538f97e..f1e5db498cf 100644 --- a/UFZ/MSBNK-UFZ-WANA246013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA246013D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Allethrin CH$NAME: (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2460155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2460155BE0PH.txt index b30178eca81..9ae801ec2d5 100644 --- a/UFZ/MSBNK-UFZ-WANA2460155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2460155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Allethrin CH$NAME: (2-methyl-4-oxo-3-prop-2-enylcyclopent-2-en-1-yl) 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA248201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA248201AD6CPH.txt index d7956ced571..1a088c4a396 100644 --- a/UFZ/MSBNK-UFZ-WANA248201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA248201AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Nitroquinoline-1-oxide CH$NAME: 4-Nitroquinoline N-oxide CH$NAME: 4-nitro-1-oxidoquinolin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA248203B085PH.txt b/UFZ/MSBNK-UFZ-WANA248203B085PH.txt index daf149e9fb2..f821c05be22 100644 --- a/UFZ/MSBNK-UFZ-WANA248203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA248203B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Nitroquinoline-1-oxide CH$NAME: 4-Nitroquinoline N-oxide CH$NAME: 4-nitro-1-oxidoquinolin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA248205070APH.txt b/UFZ/MSBNK-UFZ-WANA248205070APH.txt index ebf81d2111c..13a891c8da5 100644 --- a/UFZ/MSBNK-UFZ-WANA248205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA248205070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Nitroquinoline-1-oxide CH$NAME: 4-Nitroquinoline N-oxide CH$NAME: 4-nitro-1-oxidoquinolin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA2482213166PH.txt b/UFZ/MSBNK-UFZ-WANA2482213166PH.txt index 6ef86703135..33713e4f6e9 100644 --- a/UFZ/MSBNK-UFZ-WANA2482213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2482213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Nitroquinoline-1-oxide CH$NAME: 4-Nitroquinoline N-oxide CH$NAME: 4-nitro-1-oxidoquinolin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA2482237762PH.txt b/UFZ/MSBNK-UFZ-WANA2482237762PH.txt index e09572ae4fe..9c8c6bdc1db 100644 --- a/UFZ/MSBNK-UFZ-WANA2482237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2482237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Nitroquinoline-1-oxide CH$NAME: 4-Nitroquinoline N-oxide CH$NAME: 4-nitro-1-oxidoquinolin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA248225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA248225AF82PH.txt index de8411d7a67..1735a1e41cc 100644 --- a/UFZ/MSBNK-UFZ-WANA248225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA248225AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Nitroquinoline-1-oxide CH$NAME: 4-Nitroquinoline N-oxide CH$NAME: 4-nitro-1-oxidoquinolin-1-ium diff --git a/UFZ/MSBNK-UFZ-WANA248301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA248301AD6CPH.txt index 43d2b9b4140..8efa49e7731 100644 --- a/UFZ/MSBNK-UFZ-WANA248301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA248301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acridone CH$NAME: 10H-acridin-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA248303B085PH.txt b/UFZ/MSBNK-UFZ-WANA248303B085PH.txt index 500173276ce..3cf07d70e20 100644 --- a/UFZ/MSBNK-UFZ-WANA248303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA248303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acridone CH$NAME: 10H-acridin-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA248305070APH.txt b/UFZ/MSBNK-UFZ-WANA248305070APH.txt index 2c01374f008..7bfbbad3a56 100644 --- a/UFZ/MSBNK-UFZ-WANA248305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA248305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acridone CH$NAME: 10H-acridin-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA248311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA248311C9CFPH.txt index 0d38d83b546..c850e9fd276 100644 --- a/UFZ/MSBNK-UFZ-WANA248311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA248311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acridone CH$NAME: 10H-acridin-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA248313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA248313D9F1PH.txt index 5b0deac7722..cfd2a991ad1 100644 --- a/UFZ/MSBNK-UFZ-WANA248313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA248313D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acridone CH$NAME: 10H-acridin-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2483155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2483155BE0PH.txt index b514ffe87fd..d7f16f622bc 100644 --- a/UFZ/MSBNK-UFZ-WANA2483155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2483155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acridone CH$NAME: 10H-acridin-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2483213166PH.txt b/UFZ/MSBNK-UFZ-WANA2483213166PH.txt index 803a7740704..a13d2bcc634 100644 --- a/UFZ/MSBNK-UFZ-WANA2483213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2483213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acridone CH$NAME: 10H-acridin-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2483237762PH.txt b/UFZ/MSBNK-UFZ-WANA2483237762PH.txt index 62ad6d89f6f..d6055a04eea 100644 --- a/UFZ/MSBNK-UFZ-WANA2483237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2483237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acridone CH$NAME: 10H-acridin-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA248325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA248325AF82PH.txt index 383ec8cb7a2..4a2c40fedfd 100644 --- a/UFZ/MSBNK-UFZ-WANA248325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA248325AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Acridone CH$NAME: 10H-acridin-9-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA250201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA250201AD6CPH.txt index 990c6bbce6d..06cd60d7362 100644 --- a/UFZ/MSBNK-UFZ-WANA250201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA250201AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Amino-3-methyl-imidazo[4,5-f]quinoline (IQ) CH$NAME: 2-Amino-3-methylimidazo(4,5-f)quinoline CH$NAME: 3-methylimidazo[4,5-f]quinolin-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA250203B085PH.txt b/UFZ/MSBNK-UFZ-WANA250203B085PH.txt index 8dc5bc1806b..b04439a9c37 100644 --- a/UFZ/MSBNK-UFZ-WANA250203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA250203B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Amino-3-methyl-imidazo[4,5-f]quinoline (IQ) CH$NAME: 2-Amino-3-methylimidazo(4,5-f)quinoline CH$NAME: 3-methylimidazo[4,5-f]quinolin-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA250205070APH.txt b/UFZ/MSBNK-UFZ-WANA250205070APH.txt index 074778eece5..3eec483e9b8 100644 --- a/UFZ/MSBNK-UFZ-WANA250205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA250205070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Amino-3-methyl-imidazo[4,5-f]quinoline (IQ) CH$NAME: 2-Amino-3-methylimidazo(4,5-f)quinoline CH$NAME: 3-methylimidazo[4,5-f]quinolin-2-amine diff --git a/UFZ/MSBNK-UFZ-WANA2621237762PM.txt b/UFZ/MSBNK-UFZ-WANA2621237762PM.txt index b6063fb71f5..4497699ca23 100644 --- a/UFZ/MSBNK-UFZ-WANA2621237762PM.txt +++ b/UFZ/MSBNK-UFZ-WANA2621237762PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Aminopyridine CH$NAME: pyridin-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA262125AF82PM.txt b/UFZ/MSBNK-UFZ-WANA262125AF82PM.txt index 1781732c880..d9221031b2b 100644 --- a/UFZ/MSBNK-UFZ-WANA262125AF82PM.txt +++ b/UFZ/MSBNK-UFZ-WANA262125AF82PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Aminopyridine CH$NAME: pyridin-2-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA262501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA262501AD6CPH.txt index 4eb670734e9..51bb71294fe 100644 --- a/UFZ/MSBNK-UFZ-WANA262501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA262501AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Nitroaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6N2O2 diff --git a/UFZ/MSBNK-UFZ-WANA262503B085PH.txt b/UFZ/MSBNK-UFZ-WANA262503B085PH.txt index a67160db21a..983d4f8ad67 100644 --- a/UFZ/MSBNK-UFZ-WANA262503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA262503B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Nitroaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6N2O2 diff --git a/UFZ/MSBNK-UFZ-WANA262505070APH.txt b/UFZ/MSBNK-UFZ-WANA262505070APH.txt index 51a00d75f90..190fbdf7b69 100644 --- a/UFZ/MSBNK-UFZ-WANA262505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA262505070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Nitroaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6N2O2 diff --git a/UFZ/MSBNK-UFZ-WANA262511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA262511C9CFPH.txt index c37c3ed8799..4c327313f01 100644 --- a/UFZ/MSBNK-UFZ-WANA262511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA262511C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Nitroaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6N2O2 diff --git a/UFZ/MSBNK-UFZ-WANA262513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA262513D9F1PH.txt index bb90554372b..7edcf12781b 100644 --- a/UFZ/MSBNK-UFZ-WANA262513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA262513D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Nitroaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6N2O2 diff --git a/UFZ/MSBNK-UFZ-WANA2625155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2625155BE0PH.txt index ed5664c80fc..56a95be55ed 100644 --- a/UFZ/MSBNK-UFZ-WANA2625155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2625155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Nitroaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6N2O2 diff --git a/UFZ/MSBNK-UFZ-WANA2625213166PH.txt b/UFZ/MSBNK-UFZ-WANA2625213166PH.txt index da94d7b56aa..dd1f40cf889 100644 --- a/UFZ/MSBNK-UFZ-WANA2625213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2625213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Nitroaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6N2O2 diff --git a/UFZ/MSBNK-UFZ-WANA2625237762PH.txt b/UFZ/MSBNK-UFZ-WANA2625237762PH.txt index 761143f52e4..62cbf43dc48 100644 --- a/UFZ/MSBNK-UFZ-WANA2625237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2625237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Nitroaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6N2O2 diff --git a/UFZ/MSBNK-UFZ-WANA262525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA262525AF82PH.txt index 4c9b1c1ecbc..d2671be23d5 100644 --- a/UFZ/MSBNK-UFZ-WANA262525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA262525AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Nitroaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6N2O2 diff --git a/UFZ/MSBNK-UFZ-WANA263101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA263101AD6CPH.txt index 220887d3fa1..e5129e37df4 100644 --- a/UFZ/MSBNK-UFZ-WANA263101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA263101AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Aminobiphenyl CH$NAME: 2-phenylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA263103B085PH.txt b/UFZ/MSBNK-UFZ-WANA263103B085PH.txt index 52e29304429..71931ffaf47 100644 --- a/UFZ/MSBNK-UFZ-WANA263103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA263103B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Aminobiphenyl CH$NAME: 2-phenylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA263105070APH.txt b/UFZ/MSBNK-UFZ-WANA263105070APH.txt index 15f2efb7051..741c8cf4fb1 100644 --- a/UFZ/MSBNK-UFZ-WANA263105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA263105070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Aminobiphenyl CH$NAME: 2-phenylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA263111C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA263111C9CFPH.txt index 388116704c8..382f1471cfa 100644 --- a/UFZ/MSBNK-UFZ-WANA263111C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA263111C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Aminobiphenyl CH$NAME: 2-phenylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA263113D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA263113D9F1PH.txt index a3890a41f6e..ee9d958c477 100644 --- a/UFZ/MSBNK-UFZ-WANA263113D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA263113D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Aminobiphenyl CH$NAME: 2-phenylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2631155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2631155BE0PH.txt index 66e28115e5c..b7ff6bb9257 100644 --- a/UFZ/MSBNK-UFZ-WANA2631155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2631155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Aminobiphenyl CH$NAME: 2-phenylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2631213166PH.txt b/UFZ/MSBNK-UFZ-WANA2631213166PH.txt index 2f22efaac12..ae7860d19bf 100644 --- a/UFZ/MSBNK-UFZ-WANA2631213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2631213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Aminobiphenyl CH$NAME: 2-phenylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2631237762PH.txt b/UFZ/MSBNK-UFZ-WANA2631237762PH.txt index 65bd86f9484..55cc824740d 100644 --- a/UFZ/MSBNK-UFZ-WANA2631237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2631237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Aminobiphenyl CH$NAME: 2-phenylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA263125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA263125AF82PH.txt index a4058619d5a..91333050d1d 100644 --- a/UFZ/MSBNK-UFZ-WANA263125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA263125AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Aminobiphenyl CH$NAME: 2-phenylaniline CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA263201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA263201AD6CPH.txt index 20c17ccdd28..8c052e5545b 100644 --- a/UFZ/MSBNK-UFZ-WANA263201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA263201AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Bromoaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6BrN diff --git a/UFZ/MSBNK-UFZ-WANA263203B085PH.txt b/UFZ/MSBNK-UFZ-WANA263203B085PH.txt index 22fcd7c292a..48b90b2fe18 100644 --- a/UFZ/MSBNK-UFZ-WANA263203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA263203B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Bromoaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6BrN diff --git a/UFZ/MSBNK-UFZ-WANA263205070APH.txt b/UFZ/MSBNK-UFZ-WANA263205070APH.txt index b5761e005b5..5cdf64225d9 100644 --- a/UFZ/MSBNK-UFZ-WANA263205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA263205070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Bromoaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6BrN diff --git a/UFZ/MSBNK-UFZ-WANA263211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA263211C9CFPH.txt index 302a62dfbde..a164f007eeb 100644 --- a/UFZ/MSBNK-UFZ-WANA263211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA263211C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Bromoaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6BrN diff --git a/UFZ/MSBNK-UFZ-WANA263213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA263213D9F1PH.txt index 56d806101b7..18129890747 100644 --- a/UFZ/MSBNK-UFZ-WANA263213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA263213D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Bromoaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6BrN diff --git a/UFZ/MSBNK-UFZ-WANA2632155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2632155BE0PH.txt index ebf36b5e4a3..0f52a0d409d 100644 --- a/UFZ/MSBNK-UFZ-WANA2632155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2632155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Bromoaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6BrN diff --git a/UFZ/MSBNK-UFZ-WANA2632213166PH.txt b/UFZ/MSBNK-UFZ-WANA2632213166PH.txt index f443520181d..6826a598fdc 100644 --- a/UFZ/MSBNK-UFZ-WANA2632213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2632213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Bromoaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6BrN diff --git a/UFZ/MSBNK-UFZ-WANA2632237762PH.txt b/UFZ/MSBNK-UFZ-WANA2632237762PH.txt index 676fe933d80..34ae9c97a40 100644 --- a/UFZ/MSBNK-UFZ-WANA2632237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2632237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Bromoaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6BrN diff --git a/UFZ/MSBNK-UFZ-WANA263225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA263225AF82PH.txt index 4b701fce814..9f3285eec6c 100644 --- a/UFZ/MSBNK-UFZ-WANA263225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA263225AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Bromoaniline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C6H6BrN diff --git a/UFZ/MSBNK-UFZ-WANA264801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA264801AD6CPH.txt index 17161849ab6..5032b441b2c 100644 --- a/UFZ/MSBNK-UFZ-WANA264801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA264801AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 3-Aminoacetophenon CH$NAME: 1-(3-aminophenyl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA264803B085PH.txt b/UFZ/MSBNK-UFZ-WANA264803B085PH.txt index a7afcdd79d0..839d525fa28 100644 --- a/UFZ/MSBNK-UFZ-WANA264803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA264803B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 3-Aminoacetophenon CH$NAME: 1-(3-aminophenyl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA264805070APH.txt b/UFZ/MSBNK-UFZ-WANA264805070APH.txt index 1d0d058ca85..67532223cd7 100644 --- a/UFZ/MSBNK-UFZ-WANA264805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA264805070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 3-Aminoacetophenon CH$NAME: 1-(3-aminophenyl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA264811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA264811C9CFPH.txt index c898585a822..5d51a178ab3 100644 --- a/UFZ/MSBNK-UFZ-WANA264811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA264811C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 3-Aminoacetophenon CH$NAME: 1-(3-aminophenyl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA264813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA264813D9F1PH.txt index 538044e43d3..34452a2c4e0 100644 --- a/UFZ/MSBNK-UFZ-WANA264813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA264813D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 3-Aminoacetophenon CH$NAME: 1-(3-aminophenyl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2648155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2648155BE0PH.txt index 9b26ed9e7d4..90d0d57dab9 100644 --- a/UFZ/MSBNK-UFZ-WANA2648155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2648155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 3-Aminoacetophenon CH$NAME: 1-(3-aminophenyl)ethanone CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA265711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA265711C9CFPH.txt index 249949223e0..dda7eb59d22 100644 --- a/UFZ/MSBNK-UFZ-WANA265711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA265711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Azobenzene CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H10N2 diff --git a/UFZ/MSBNK-UFZ-WANA265713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA265713D9F1PH.txt index 393ef94d4d4..045f7caa4eb 100644 --- a/UFZ/MSBNK-UFZ-WANA265713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA265713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Azobenzene CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H10N2 diff --git a/UFZ/MSBNK-UFZ-WANA2657155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2657155BE0PH.txt index 6a82bc0d12a..3f3ac027a23 100644 --- a/UFZ/MSBNK-UFZ-WANA2657155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2657155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Azobenzene CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C12H10N2 diff --git a/UFZ/MSBNK-UFZ-WANA272811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA272811C9CFPH.txt index 04ea5849405..7884565750f 100644 --- a/UFZ/MSBNK-UFZ-WANA272811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA272811C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Climbazole CH$NAME: 1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA272813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA272813D9F1PH.txt index 6f13696ba3e..7c258065eb2 100644 --- a/UFZ/MSBNK-UFZ-WANA272813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA272813D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Climbazole CH$NAME: 1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2728155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2728155BE0PH.txt index 30c4ad00981..ee1b31a3372 100644 --- a/UFZ/MSBNK-UFZ-WANA2728155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2728155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Climbazole CH$NAME: 1-(4-chlorophenoxy)-1-imidazol-1-yl-3,3-dimethylbutan-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA272911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA272911C9CFPH.txt index f290d44b414..bfb24ea1b37 100644 --- a/UFZ/MSBNK-UFZ-WANA272911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA272911C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Labetalol CH$NAME: 2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA272913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA272913D9F1PH.txt index 6bf78bcf8f6..1280102fe4f 100644 --- a/UFZ/MSBNK-UFZ-WANA272913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA272913D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Labetalol CH$NAME: 2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2729155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2729155BE0PH.txt index e86d73dac99..74b3f8d504f 100644 --- a/UFZ/MSBNK-UFZ-WANA2729155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2729155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Labetalol CH$NAME: 2-hydroxy-5-[1-hydroxy-2-(4-phenylbutan-2-ylamino)ethyl]benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA273001AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA273001AD6CPH.txt index eef3902db3a..59519894e50 100644 --- a/UFZ/MSBNK-UFZ-WANA273001AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA273001AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Torasemide CH$NAME: Torsemide CH$NAME: 1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea diff --git a/UFZ/MSBNK-UFZ-WANA273003B085PH.txt b/UFZ/MSBNK-UFZ-WANA273003B085PH.txt index 347e7fd57c7..59e8aa6f212 100644 --- a/UFZ/MSBNK-UFZ-WANA273003B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA273003B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Torasemide CH$NAME: Torsemide CH$NAME: 1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea diff --git a/UFZ/MSBNK-UFZ-WANA273005070APH.txt b/UFZ/MSBNK-UFZ-WANA273005070APH.txt index b73dfd8171a..a60dd6d82dd 100644 --- a/UFZ/MSBNK-UFZ-WANA273005070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA273005070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Torasemide CH$NAME: Torsemide CH$NAME: 1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea diff --git a/UFZ/MSBNK-UFZ-WANA273011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA273011C9CFPH.txt index 3c0236b8206..c08a8716e0f 100644 --- a/UFZ/MSBNK-UFZ-WANA273011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA273011C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Torasemide CH$NAME: Torsemide CH$NAME: 1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea diff --git a/UFZ/MSBNK-UFZ-WANA273013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA273013D9F1PH.txt index 0b01be6c0c6..dff3b0b45c6 100644 --- a/UFZ/MSBNK-UFZ-WANA273013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA273013D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Torasemide CH$NAME: Torsemide CH$NAME: 1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea diff --git a/UFZ/MSBNK-UFZ-WANA2730155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2730155BE0PH.txt index 6e99f256fac..97a1ad45419 100644 --- a/UFZ/MSBNK-UFZ-WANA2730155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2730155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Torasemide CH$NAME: Torsemide CH$NAME: 1-[4-(3-methylanilino)pyridin-3-yl]sulfonyl-3-propan-2-ylurea diff --git a/UFZ/MSBNK-UFZ-WANA273301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA273301AD6CPH.txt index 9b5d4d5e7ce..e01e0cffdbe 100644 --- a/UFZ/MSBNK-UFZ-WANA273301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA273301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Trifloxystrobin CGA 321113 CH$NAME: Trifloxystrobin acid CH$NAME: (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA273303B085PH.txt b/UFZ/MSBNK-UFZ-WANA273303B085PH.txt index 6ac17cba502..75cc3a45a19 100644 --- a/UFZ/MSBNK-UFZ-WANA273303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA273303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Trifloxystrobin CGA 321113 CH$NAME: Trifloxystrobin acid CH$NAME: (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA273305070APH.txt b/UFZ/MSBNK-UFZ-WANA273305070APH.txt index 7b0258977ba..5cf0d268a80 100644 --- a/UFZ/MSBNK-UFZ-WANA273305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA273305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Trifloxystrobin CGA 321113 CH$NAME: Trifloxystrobin acid CH$NAME: (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA273311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA273311C9CFPH.txt index 233eb5275b8..49c85651af2 100644 --- a/UFZ/MSBNK-UFZ-WANA273311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA273311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Trifloxystrobin CGA 321113 CH$NAME: Trifloxystrobin acid CH$NAME: (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA273313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA273313D9F1PH.txt index d0141ed5f7e..43b771b9b00 100644 --- a/UFZ/MSBNK-UFZ-WANA273313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA273313D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Trifloxystrobin CGA 321113 CH$NAME: Trifloxystrobin acid CH$NAME: (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA2733155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2733155BE0PH.txt index 821262805b9..e716a13ecc8 100644 --- a/UFZ/MSBNK-UFZ-WANA2733155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2733155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Trifloxystrobin CGA 321113 CH$NAME: Trifloxystrobin acid CH$NAME: (2E)-2-methoxyimino-2-[2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]acetic acid diff --git a/UFZ/MSBNK-UFZ-WANA273401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA273401AD6CPH.txt index 03aa4e078cc..b0493a45530 100644 --- a/UFZ/MSBNK-UFZ-WANA273401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA273401AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Candesartan CH$NAME: 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA273403B085PH.txt b/UFZ/MSBNK-UFZ-WANA273403B085PH.txt index c08db6490d1..b442cd41821 100644 --- a/UFZ/MSBNK-UFZ-WANA273403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA273403B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Candesartan CH$NAME: 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA273405070APH.txt b/UFZ/MSBNK-UFZ-WANA273405070APH.txt index 28a186f5776..36fc0fa5d43 100644 --- a/UFZ/MSBNK-UFZ-WANA273405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA273405070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Candesartan CH$NAME: 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2734213166PH.txt b/UFZ/MSBNK-UFZ-WANA2734213166PH.txt index 629272ab7a1..4a1b95fd8ed 100644 --- a/UFZ/MSBNK-UFZ-WANA2734213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2734213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Candesartan CH$NAME: 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2734237762PH.txt b/UFZ/MSBNK-UFZ-WANA2734237762PH.txt index d264d6a7587..0193d9b66da 100644 --- a/UFZ/MSBNK-UFZ-WANA2734237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2734237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Candesartan CH$NAME: 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA273425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA273425AF82PH.txt index 2387523ebce..941c25041b6 100644 --- a/UFZ/MSBNK-UFZ-WANA273425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA273425AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Candesartan CH$NAME: 2-ethoxy-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA278511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA278511C9CFPH.txt index ec5fadb6de8..d1941455bd0 100644 --- a/UFZ/MSBNK-UFZ-WANA278511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA278511C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Methylmorpholine-N-oxide CH$NAME: 4-Methylmorpholine N-oxide CH$NAME: 4-methyl-4-oxidomorpholin-4-ium diff --git a/UFZ/MSBNK-UFZ-WANA278513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA278513D9F1PH.txt index 1219dadb8ea..f018f80d5e6 100644 --- a/UFZ/MSBNK-UFZ-WANA278513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA278513D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Methylmorpholine-N-oxide CH$NAME: 4-Methylmorpholine N-oxide CH$NAME: 4-methyl-4-oxidomorpholin-4-ium diff --git a/UFZ/MSBNK-UFZ-WANA2785155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2785155BE0PH.txt index 485f2a2637b..61302421f6d 100644 --- a/UFZ/MSBNK-UFZ-WANA2785155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2785155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Methylmorpholine-N-oxide CH$NAME: 4-Methylmorpholine N-oxide CH$NAME: 4-methyl-4-oxidomorpholin-4-ium diff --git a/UFZ/MSBNK-UFZ-WANA2785213166PH.txt b/UFZ/MSBNK-UFZ-WANA2785213166PH.txt index 98b206ecfd0..fd66db3681e 100644 --- a/UFZ/MSBNK-UFZ-WANA2785213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2785213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Methylmorpholine-N-oxide CH$NAME: 4-Methylmorpholine N-oxide CH$NAME: 4-methyl-4-oxidomorpholin-4-ium diff --git a/UFZ/MSBNK-UFZ-WANA2785237762PH.txt b/UFZ/MSBNK-UFZ-WANA2785237762PH.txt index 94b78c462c4..3486d8582f6 100644 --- a/UFZ/MSBNK-UFZ-WANA2785237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2785237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Methylmorpholine-N-oxide CH$NAME: 4-Methylmorpholine N-oxide CH$NAME: 4-methyl-4-oxidomorpholin-4-ium diff --git a/UFZ/MSBNK-UFZ-WANA278525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA278525AF82PH.txt index c931be81511..ac05cbac7de 100644 --- a/UFZ/MSBNK-UFZ-WANA278525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA278525AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Methylmorpholine-N-oxide CH$NAME: 4-Methylmorpholine N-oxide CH$NAME: 4-methyl-4-oxidomorpholin-4-ium diff --git a/UFZ/MSBNK-UFZ-WANA280901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA280901AD6CPH.txt index f55dedf0512..ff429b60898 100644 --- a/UFZ/MSBNK-UFZ-WANA280901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA280901AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 11-Ketotestosterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA280903B085PH.txt b/UFZ/MSBNK-UFZ-WANA280903B085PH.txt index 34675035455..0bbb7857d56 100644 --- a/UFZ/MSBNK-UFZ-WANA280903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA280903B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 11-Ketotestosterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA280905070APH.txt b/UFZ/MSBNK-UFZ-WANA280905070APH.txt index a7b436f14ca..b2b42b12649 100644 --- a/UFZ/MSBNK-UFZ-WANA280905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA280905070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 11-Ketotestosterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA280911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA280911C9CFPH.txt index e775586b5fe..7e485fe79d9 100644 --- a/UFZ/MSBNK-UFZ-WANA280911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA280911C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 11-Ketotestosterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA280913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA280913D9F1PH.txt index 78eda579f3c..4e1a6cf8afc 100644 --- a/UFZ/MSBNK-UFZ-WANA280913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA280913D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 11-Ketotestosterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2809155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2809155BE0PH.txt index c5c95c4cbad..b4166d9255b 100644 --- a/UFZ/MSBNK-UFZ-WANA2809155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2809155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 11-Ketotestosterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2809213166PH.txt b/UFZ/MSBNK-UFZ-WANA2809213166PH.txt index fb85699de11..6c12913f58c 100644 --- a/UFZ/MSBNK-UFZ-WANA2809213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2809213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 11-Ketotestosterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2809237762PH.txt b/UFZ/MSBNK-UFZ-WANA2809237762PH.txt index 3253ac3dc44..2855623cca0 100644 --- a/UFZ/MSBNK-UFZ-WANA2809237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2809237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 11-Ketotestosterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA280925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA280925AF82PH.txt index 9ac59ded2f8..d7c6c0c1f90 100644 --- a/UFZ/MSBNK-UFZ-WANA280925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA280925AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 11-Ketotestosterone CH$NAME: (8S,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA281011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA281011C9CFPH.txt index 34dcb84edc4..d30352d46af 100644 --- a/UFZ/MSBNK-UFZ-WANA281011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA281011C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 17alpha-Hydroxyprogesterone CH$NAME: 17Alpha-hydroxy progesterone CH$NAME: 17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA281013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA281013D9F1PH.txt index b0159a1abc5..f532e60fc65 100644 --- a/UFZ/MSBNK-UFZ-WANA281013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA281013D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 17alpha-Hydroxyprogesterone CH$NAME: 17Alpha-hydroxy progesterone CH$NAME: 17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA2810155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2810155BE0PH.txt index 7b838cc668c..bd93ece8a4a 100644 --- a/UFZ/MSBNK-UFZ-WANA2810155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2810155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 17alpha-Hydroxyprogesterone CH$NAME: 17Alpha-hydroxy progesterone CH$NAME: 17-acetyl-17-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA281201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA281201AD6CPH.txt index b4cc9ee17ed..91e5e1aa5f8 100644 --- a/UFZ/MSBNK-UFZ-WANA281201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA281201AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Androsten-11beta-ol-3,17-dione CH$NAME: 11beta-Hydroxyandrostenedione CH$NAME: (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA281203B085PH.txt b/UFZ/MSBNK-UFZ-WANA281203B085PH.txt index 64f641fce13..62cbb508cc3 100644 --- a/UFZ/MSBNK-UFZ-WANA281203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA281203B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Androsten-11beta-ol-3,17-dione CH$NAME: 11beta-Hydroxyandrostenedione CH$NAME: (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA281205070APH.txt b/UFZ/MSBNK-UFZ-WANA281205070APH.txt index 5bf0f2ea992..bde9680aac1 100644 --- a/UFZ/MSBNK-UFZ-WANA281205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA281205070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Androsten-11beta-ol-3,17-dione CH$NAME: 11beta-Hydroxyandrostenedione CH$NAME: (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA2812213166PH.txt b/UFZ/MSBNK-UFZ-WANA2812213166PH.txt index 7d0fc67a043..cc9bacb63d0 100644 --- a/UFZ/MSBNK-UFZ-WANA2812213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2812213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Androsten-11beta-ol-3,17-dione CH$NAME: 11beta-Hydroxyandrostenedione CH$NAME: (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA2812237762PH.txt b/UFZ/MSBNK-UFZ-WANA2812237762PH.txt index 7cfda2b595c..0b4bec37981 100644 --- a/UFZ/MSBNK-UFZ-WANA2812237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2812237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Androsten-11beta-ol-3,17-dione CH$NAME: 11beta-Hydroxyandrostenedione CH$NAME: (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA281225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA281225AF82PH.txt index a4123b3c4f6..737de4d3f8c 100644 --- a/UFZ/MSBNK-UFZ-WANA281225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA281225AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Androsten-11beta-ol-3,17-dione CH$NAME: 11beta-Hydroxyandrostenedione CH$NAME: (8S,9S,10R,11S,13S,14S)-11-hydroxy-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione diff --git a/UFZ/MSBNK-UFZ-WANA281311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA281311C9CFPH.txt index 3da0cc175cb..a137defd649 100644 --- a/UFZ/MSBNK-UFZ-WANA281311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA281311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desonide CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA281313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA281313D9F1PH.txt index 2785829e9ba..0197fadcc9d 100644 --- a/UFZ/MSBNK-UFZ-WANA281313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA281313D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desonide CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2813155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2813155BE0PH.txt index 17069fa7977..2c3be5ff1fc 100644 --- a/UFZ/MSBNK-UFZ-WANA2813155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2813155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desonide CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2813213166PH.txt b/UFZ/MSBNK-UFZ-WANA2813213166PH.txt index b8ce21b95cd..c4b3df5eb7a 100644 --- a/UFZ/MSBNK-UFZ-WANA2813213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2813213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desonide CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2813237762PH.txt b/UFZ/MSBNK-UFZ-WANA2813237762PH.txt index 177bc7c9f30..9bfc645f9d4 100644 --- a/UFZ/MSBNK-UFZ-WANA2813237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2813237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desonide CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA281325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA281325AF82PH.txt index dc262e9ca92..50fdbeb0ba0 100644 --- a/UFZ/MSBNK-UFZ-WANA281325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA281325AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Desonide CH$NAME: (1S,2S,4R,8S,9S,11S,12S,13R)-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA293801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA293801AD6CPH.txt index c5fef6d673e..7a655470e33 100644 --- a/UFZ/MSBNK-UFZ-WANA293801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA293801AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Daminozide CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA293803B085PH.txt b/UFZ/MSBNK-UFZ-WANA293803B085PH.txt index 9273299bc9c..5279f35bada 100644 --- a/UFZ/MSBNK-UFZ-WANA293803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA293803B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Daminozide CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA293805070APH.txt b/UFZ/MSBNK-UFZ-WANA293805070APH.txt index 3d6b118cb31..ec9534fa800 100644 --- a/UFZ/MSBNK-UFZ-WANA293805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA293805070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Daminozide CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA293811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA293811C9CFPH.txt index 501bcce3aae..61418e879d9 100644 --- a/UFZ/MSBNK-UFZ-WANA293811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA293811C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Daminozide CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA293813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA293813D9F1PH.txt index f0172e71d7f..e9683442bcf 100644 --- a/UFZ/MSBNK-UFZ-WANA293813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA293813D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Daminozide CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2938155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA2938155BE0PH.txt index 280390d2d14..c3d3435b995 100644 --- a/UFZ/MSBNK-UFZ-WANA2938155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2938155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Daminozide CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2938213166PH.txt b/UFZ/MSBNK-UFZ-WANA2938213166PH.txt index 8b99746ab1c..696bd5e4239 100644 --- a/UFZ/MSBNK-UFZ-WANA2938213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2938213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Daminozide CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA2938237762PH.txt b/UFZ/MSBNK-UFZ-WANA2938237762PH.txt index 72bbfcd72fc..988c0bf6f86 100644 --- a/UFZ/MSBNK-UFZ-WANA2938237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA2938237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Daminozide CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA293825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA293825AF82PH.txt index 81d641fa4f6..37744f682ec 100644 --- a/UFZ/MSBNK-UFZ-WANA293825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA293825AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Daminozide CH$NAME: 4-(2,2-dimethylhydrazinyl)-4-oxobutanoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA305201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA305201AD6CPH.txt index 7324e58761c..86e1f79fcd2 100644 --- a/UFZ/MSBNK-UFZ-WANA305201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA305201AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imazapyr CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA305203B085PH.txt b/UFZ/MSBNK-UFZ-WANA305203B085PH.txt index 41a54a723ef..27b748af2bb 100644 --- a/UFZ/MSBNK-UFZ-WANA305203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA305203B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imazapyr CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA305205070APH.txt b/UFZ/MSBNK-UFZ-WANA305205070APH.txt index 0c8282e92f2..ee7ce4b16a5 100644 --- a/UFZ/MSBNK-UFZ-WANA305205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA305205070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imazapyr CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA305211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA305211C9CFPH.txt index c5c2fe1236c..5c1467dcf77 100644 --- a/UFZ/MSBNK-UFZ-WANA305211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA305211C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imazapyr CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA305213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA305213D9F1PH.txt index 89d8240ed30..5a43629d41b 100644 --- a/UFZ/MSBNK-UFZ-WANA305213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA305213D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imazapyr CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3052155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3052155BE0PH.txt index 0f87d99f38b..844ec95d2d2 100644 --- a/UFZ/MSBNK-UFZ-WANA3052155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3052155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imazapyr CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3052213166PH.txt b/UFZ/MSBNK-UFZ-WANA3052213166PH.txt index c87ec270532..82ab175a231 100644 --- a/UFZ/MSBNK-UFZ-WANA3052213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3052213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imazapyr CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3052237762PH.txt b/UFZ/MSBNK-UFZ-WANA3052237762PH.txt index 937839b08f9..8da364b7cb8 100644 --- a/UFZ/MSBNK-UFZ-WANA3052237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3052237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imazapyr CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA305225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA305225AF82PH.txt index 54890f404d6..7bced0e7a99 100644 --- a/UFZ/MSBNK-UFZ-WANA305225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA305225AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Imazapyr CH$NAME: 2-(4-methyl-5-oxo-4-propan-2-yl-1H-imidazol-2-yl)pyridine-3-carboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3076213166PM.txt b/UFZ/MSBNK-UFZ-WANA3076213166PM.txt index 1f7c9fb45ff..de22e4f230e 100644 --- a/UFZ/MSBNK-UFZ-WANA3076213166PM.txt +++ b/UFZ/MSBNK-UFZ-WANA3076213166PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: (Methoxymethyl)triphenylphosphonium CH$NAME: methoxymethyl(triphenyl)phosphanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3076237762PM.txt b/UFZ/MSBNK-UFZ-WANA3076237762PM.txt index 30170d5f5a1..94e02436d96 100644 --- a/UFZ/MSBNK-UFZ-WANA3076237762PM.txt +++ b/UFZ/MSBNK-UFZ-WANA3076237762PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: (Methoxymethyl)triphenylphosphonium CH$NAME: methoxymethyl(triphenyl)phosphanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA307625AF82PM.txt b/UFZ/MSBNK-UFZ-WANA307625AF82PM.txt index 079ca62e62a..108197a21f2 100644 --- a/UFZ/MSBNK-UFZ-WANA307625AF82PM.txt +++ b/UFZ/MSBNK-UFZ-WANA307625AF82PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: (Methoxymethyl)triphenylphosphonium CH$NAME: methoxymethyl(triphenyl)phosphanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA307701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA307701AD6CPH.txt index 53803b27710..eb21bdd74f3 100644 --- a/UFZ/MSBNK-UFZ-WANA307701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA307701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 1,3-Dimethyl-2-imidazolidinone CH$NAME: 1,3-dimethylimidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA307703B085PH.txt b/UFZ/MSBNK-UFZ-WANA307703B085PH.txt index 4c86a7d8dbe..64730babd6b 100644 --- a/UFZ/MSBNK-UFZ-WANA307703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA307703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 1,3-Dimethyl-2-imidazolidinone CH$NAME: 1,3-dimethylimidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA307705070APH.txt b/UFZ/MSBNK-UFZ-WANA307705070APH.txt index 363a2fd0360..b203d292ae5 100644 --- a/UFZ/MSBNK-UFZ-WANA307705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA307705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 1,3-Dimethyl-2-imidazolidinone CH$NAME: 1,3-dimethylimidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA307711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA307711C9CFPH.txt index 54e5f432374..85140883794 100644 --- a/UFZ/MSBNK-UFZ-WANA307711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA307711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 1,3-Dimethyl-2-imidazolidinone CH$NAME: 1,3-dimethylimidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA307713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA307713D9F1PH.txt index dd212b04871..61971a8b6cb 100644 --- a/UFZ/MSBNK-UFZ-WANA307713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA307713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 1,3-Dimethyl-2-imidazolidinone CH$NAME: 1,3-dimethylimidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3077155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3077155BE0PH.txt index 93f094a4fca..7e8bad5fb90 100644 --- a/UFZ/MSBNK-UFZ-WANA3077155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3077155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 1,3-Dimethyl-2-imidazolidinone CH$NAME: 1,3-dimethylimidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3077213166PH.txt b/UFZ/MSBNK-UFZ-WANA3077213166PH.txt index a239e612998..a3b2caeb717 100644 --- a/UFZ/MSBNK-UFZ-WANA3077213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3077213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 1,3-Dimethyl-2-imidazolidinone CH$NAME: 1,3-dimethylimidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3077237762PH.txt b/UFZ/MSBNK-UFZ-WANA3077237762PH.txt index 938525e879a..f04683424e4 100644 --- a/UFZ/MSBNK-UFZ-WANA3077237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3077237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 1,3-Dimethyl-2-imidazolidinone CH$NAME: 1,3-dimethylimidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA307725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA307725AF82PH.txt index 60b8717e421..7f070631644 100644 --- a/UFZ/MSBNK-UFZ-WANA307725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA307725AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 1,3-Dimethyl-2-imidazolidinone CH$NAME: 1,3-dimethylimidazolidin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA308301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA308301AD6CPH.txt index 93b6388b2ff..2e5ee712c02 100644 --- a/UFZ/MSBNK-UFZ-WANA308301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA308301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Hydroxyquinoline CH$NAME: 1H-quinolin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA308303B085PH.txt b/UFZ/MSBNK-UFZ-WANA308303B085PH.txt index 662ec37bf7f..cd845e19066 100644 --- a/UFZ/MSBNK-UFZ-WANA308303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA308303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Hydroxyquinoline CH$NAME: 1H-quinolin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA308305070APH.txt b/UFZ/MSBNK-UFZ-WANA308305070APH.txt index ce1d25a8b8d..aa487e66d3e 100644 --- a/UFZ/MSBNK-UFZ-WANA308305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA308305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Hydroxyquinoline CH$NAME: 1H-quinolin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA308311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA308311C9CFPH.txt index 52d6d45a559..1c6a54c7b5b 100644 --- a/UFZ/MSBNK-UFZ-WANA308311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA308311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Hydroxyquinoline CH$NAME: 1H-quinolin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA308313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA308313D9F1PH.txt index 410a43497fc..8cf5bde7128 100644 --- a/UFZ/MSBNK-UFZ-WANA308313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA308313D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Hydroxyquinoline CH$NAME: 1H-quinolin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3083155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3083155BE0PH.txt index 118cf6a79c6..565e8f71bea 100644 --- a/UFZ/MSBNK-UFZ-WANA3083155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3083155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Hydroxyquinoline CH$NAME: 1H-quinolin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3083213166PH.txt b/UFZ/MSBNK-UFZ-WANA3083213166PH.txt index 41f4671c02a..9d871e86c03 100644 --- a/UFZ/MSBNK-UFZ-WANA3083213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3083213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Hydroxyquinoline CH$NAME: 1H-quinolin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3083237762PH.txt b/UFZ/MSBNK-UFZ-WANA3083237762PH.txt index af47f2ce151..9a929c4a2d9 100644 --- a/UFZ/MSBNK-UFZ-WANA3083237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3083237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Hydroxyquinoline CH$NAME: 1H-quinolin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA308325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA308325AF82PH.txt index eda160275e1..f0868a8e699 100644 --- a/UFZ/MSBNK-UFZ-WANA308325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA308325AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Hydroxyquinoline CH$NAME: 1H-quinolin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA308611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA308611C9CFPH.txt index 48d7fcd27a6..c55d9b6c4a3 100644 --- a/UFZ/MSBNK-UFZ-WANA308611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA308611C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ciclopirox CH$NAME: 6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA308613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA308613D9F1PH.txt index 3a9a20ed519..264706e2ea0 100644 --- a/UFZ/MSBNK-UFZ-WANA308613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA308613D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ciclopirox CH$NAME: 6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3086155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3086155BE0PH.txt index c73005044b4..e0139523661 100644 --- a/UFZ/MSBNK-UFZ-WANA3086155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3086155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Ciclopirox CH$NAME: 6-cyclohexyl-1-hydroxy-4-methylpyridin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA308701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA308701AD6CPH.txt index 7be3aaf0511..7526a645364 100644 --- a/UFZ/MSBNK-UFZ-WANA308701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA308701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 7-(Ethylamino)-4-methylcoumarin CH$NAME: 2H-1-Benzopyran-2-one, 7-(ethylamino)-4-methyl- CH$NAME: 7-(ethylamino)-4-methylchromen-2-one diff --git a/UFZ/MSBNK-UFZ-WANA308703B085PH.txt b/UFZ/MSBNK-UFZ-WANA308703B085PH.txt index d57de26a888..d2d00b35c2d 100644 --- a/UFZ/MSBNK-UFZ-WANA308703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA308703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 7-(Ethylamino)-4-methylcoumarin CH$NAME: 2H-1-Benzopyran-2-one, 7-(ethylamino)-4-methyl- CH$NAME: 7-(ethylamino)-4-methylchromen-2-one diff --git a/UFZ/MSBNK-UFZ-WANA308705070APH.txt b/UFZ/MSBNK-UFZ-WANA308705070APH.txt index 7326d1bc12e..df094446300 100644 --- a/UFZ/MSBNK-UFZ-WANA308705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA308705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 7-(Ethylamino)-4-methylcoumarin CH$NAME: 2H-1-Benzopyran-2-one, 7-(ethylamino)-4-methyl- CH$NAME: 7-(ethylamino)-4-methylchromen-2-one diff --git a/UFZ/MSBNK-UFZ-WANA308711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA308711C9CFPH.txt index acce69ba315..47a60bbc3e9 100644 --- a/UFZ/MSBNK-UFZ-WANA308711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA308711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 7-(Ethylamino)-4-methylcoumarin CH$NAME: 2H-1-Benzopyran-2-one, 7-(ethylamino)-4-methyl- CH$NAME: 7-(ethylamino)-4-methylchromen-2-one diff --git a/UFZ/MSBNK-UFZ-WANA308713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA308713D9F1PH.txt index cec9c959d1e..c58dbe49693 100644 --- a/UFZ/MSBNK-UFZ-WANA308713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA308713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 7-(Ethylamino)-4-methylcoumarin CH$NAME: 2H-1-Benzopyran-2-one, 7-(ethylamino)-4-methyl- CH$NAME: 7-(ethylamino)-4-methylchromen-2-one diff --git a/UFZ/MSBNK-UFZ-WANA3087155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3087155BE0PH.txt index 4001465c1c2..27956f44247 100644 --- a/UFZ/MSBNK-UFZ-WANA3087155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3087155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 7-(Ethylamino)-4-methylcoumarin CH$NAME: 2H-1-Benzopyran-2-one, 7-(ethylamino)-4-methyl- CH$NAME: 7-(ethylamino)-4-methylchromen-2-one diff --git a/UFZ/MSBNK-UFZ-WANA308811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA308811C9CFPH.txt index 164c8714526..6b8dbd86a9f 100644 --- a/UFZ/MSBNK-UFZ-WANA308811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA308811C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amidosulfuron CH$NAME: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA308813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA308813D9F1PH.txt index 21affea39eb..0024d15026e 100644 --- a/UFZ/MSBNK-UFZ-WANA308813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA308813D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amidosulfuron CH$NAME: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3088155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3088155BE0PH.txt index de49b49aaea..78b52965fdd 100644 --- a/UFZ/MSBNK-UFZ-WANA3088155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3088155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amidosulfuron CH$NAME: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3088213166PH.txt b/UFZ/MSBNK-UFZ-WANA3088213166PH.txt index cab850f8e85..c08263b531d 100644 --- a/UFZ/MSBNK-UFZ-WANA3088213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3088213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amidosulfuron CH$NAME: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3088237762PH.txt b/UFZ/MSBNK-UFZ-WANA3088237762PH.txt index 1e2653646b0..0f4c5cffec7 100644 --- a/UFZ/MSBNK-UFZ-WANA3088237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3088237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amidosulfuron CH$NAME: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA308825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA308825AF82PH.txt index cf456b50c7f..833af290a9c 100644 --- a/UFZ/MSBNK-UFZ-WANA308825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA308825AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Amidosulfuron CH$NAME: 1-(4,6-dimethoxypyrimidin-2-yl)-3-[methyl(methylsulfonyl)sulfamoyl]urea CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA309601AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA309601AD6CPH.txt index 12a7cb806e0..8fe3cb6d7c3 100644 --- a/UFZ/MSBNK-UFZ-WANA309601AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA309601AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Harmine CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA309603B085PH.txt b/UFZ/MSBNK-UFZ-WANA309603B085PH.txt index 12b5742e172..7fa9acd327b 100644 --- a/UFZ/MSBNK-UFZ-WANA309603B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA309603B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Harmine CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA309605070APH.txt b/UFZ/MSBNK-UFZ-WANA309605070APH.txt index b2b18ac80da..2b995a0f9b7 100644 --- a/UFZ/MSBNK-UFZ-WANA309605070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA309605070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Harmine CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA309611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA309611C9CFPH.txt index df4ffca7868..6df487a737b 100644 --- a/UFZ/MSBNK-UFZ-WANA309611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA309611C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Harmine CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA309613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA309613D9F1PH.txt index e6ac356a773..39ce255b0ef 100644 --- a/UFZ/MSBNK-UFZ-WANA309613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA309613D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Harmine CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3096155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3096155BE0PH.txt index 0ee401701ed..91f19a653ba 100644 --- a/UFZ/MSBNK-UFZ-WANA3096155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3096155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Harmine CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3096213166PH.txt b/UFZ/MSBNK-UFZ-WANA3096213166PH.txt index 13061d39dad..c0cc66caf5c 100644 --- a/UFZ/MSBNK-UFZ-WANA3096213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3096213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Harmine CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3096237762PH.txt b/UFZ/MSBNK-UFZ-WANA3096237762PH.txt index f92518b2f34..6b1c0fdac6c 100644 --- a/UFZ/MSBNK-UFZ-WANA3096237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3096237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Harmine CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA309625AF82PH.txt b/UFZ/MSBNK-UFZ-WANA309625AF82PH.txt index a87c3f3aa4d..580293ee478 100644 --- a/UFZ/MSBNK-UFZ-WANA309625AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA309625AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Harmine CH$NAME: 7-methoxy-1-methyl-9H-pyrido[3,4-b]indole CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA309701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA309701AD6CPH.txt index b05cca5e73c..1fc1f1f6597 100644 --- a/UFZ/MSBNK-UFZ-WANA309701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA309701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dimoxystrobin CH$NAME: (2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA309703B085PH.txt b/UFZ/MSBNK-UFZ-WANA309703B085PH.txt index d2b9195b0eb..615ec5081c3 100644 --- a/UFZ/MSBNK-UFZ-WANA309703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA309703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dimoxystrobin CH$NAME: (2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA309705070APH.txt b/UFZ/MSBNK-UFZ-WANA309705070APH.txt index 42385b4f60f..9e70c4e9950 100644 --- a/UFZ/MSBNK-UFZ-WANA309705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA309705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dimoxystrobin CH$NAME: (2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3097213166PH.txt b/UFZ/MSBNK-UFZ-WANA3097213166PH.txt index 32f8fe42564..ddbfd5e88f3 100644 --- a/UFZ/MSBNK-UFZ-WANA3097213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3097213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dimoxystrobin CH$NAME: (2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3097237762PH.txt b/UFZ/MSBNK-UFZ-WANA3097237762PH.txt index 24b15c75431..9d5547d6625 100644 --- a/UFZ/MSBNK-UFZ-WANA3097237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3097237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dimoxystrobin CH$NAME: (2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA309725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA309725AF82PH.txt index 7d536318e43..8b8425d7d20 100644 --- a/UFZ/MSBNK-UFZ-WANA309725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA309725AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dimoxystrobin CH$NAME: (2E)-2-[2-[(2,5-dimethylphenoxy)methyl]phenyl]-2-methoxyimino-N-methylacetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3099213166PH.txt b/UFZ/MSBNK-UFZ-WANA3099213166PH.txt index b4e57b2ff76..7e24bf09191 100644 --- a/UFZ/MSBNK-UFZ-WANA3099213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3099213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diphenylphosphine oxide CH$NAME: Diphenylphosphinyl radical CH$NAME: phenylphosphonoylbenzene diff --git a/UFZ/MSBNK-UFZ-WANA3099237762PH.txt b/UFZ/MSBNK-UFZ-WANA3099237762PH.txt index 58c75d78df7..9722a10cc1d 100644 --- a/UFZ/MSBNK-UFZ-WANA3099237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3099237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diphenylphosphine oxide CH$NAME: Diphenylphosphinyl radical CH$NAME: phenylphosphonoylbenzene diff --git a/UFZ/MSBNK-UFZ-WANA309925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA309925AF82PH.txt index 140aa337398..f1c6e749e75 100644 --- a/UFZ/MSBNK-UFZ-WANA309925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA309925AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Diphenylphosphine oxide CH$NAME: Diphenylphosphinyl radical CH$NAME: phenylphosphonoylbenzene diff --git a/UFZ/MSBNK-UFZ-WANA310501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA310501AD6CPH.txt index 10867a762f0..48d34526cda 100644 --- a/UFZ/MSBNK-UFZ-WANA310501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA310501AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Isoxaben CH$NAME: 2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA310503B085PH.txt b/UFZ/MSBNK-UFZ-WANA310503B085PH.txt index 09601cbc3c9..f1150cd23cb 100644 --- a/UFZ/MSBNK-UFZ-WANA310503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA310503B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Isoxaben CH$NAME: 2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA310505070APH.txt b/UFZ/MSBNK-UFZ-WANA310505070APH.txt index 1fbaa9f1528..ca1626e9880 100644 --- a/UFZ/MSBNK-UFZ-WANA310505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA310505070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Isoxaben CH$NAME: 2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3105213166PH.txt b/UFZ/MSBNK-UFZ-WANA3105213166PH.txt index 52dce32b8dc..973dec29961 100644 --- a/UFZ/MSBNK-UFZ-WANA3105213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3105213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Isoxaben CH$NAME: 2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3105237762PH.txt b/UFZ/MSBNK-UFZ-WANA3105237762PH.txt index 4d0c612f98b..c6b91b58e24 100644 --- a/UFZ/MSBNK-UFZ-WANA3105237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3105237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Isoxaben CH$NAME: 2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA310525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA310525AF82PH.txt index 46f4fcf0ca9..aa42b435541 100644 --- a/UFZ/MSBNK-UFZ-WANA310525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA310525AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Isoxaben CH$NAME: 2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA310601AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA310601AD6CPM.txt index 8d237dd2b1c..83f752a627a 100644 --- a/UFZ/MSBNK-UFZ-WANA310601AD6CPM.txt +++ b/UFZ/MSBNK-UFZ-WANA310601AD6CPM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methyltriphenylphosphonium CH$NAME: Triphenylmethylphosphonium CH$NAME: methyl(triphenyl)phosphanium diff --git a/UFZ/MSBNK-UFZ-WANA310603B085PM.txt b/UFZ/MSBNK-UFZ-WANA310603B085PM.txt index 835e59e0ce4..dd7311f8134 100644 --- a/UFZ/MSBNK-UFZ-WANA310603B085PM.txt +++ b/UFZ/MSBNK-UFZ-WANA310603B085PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methyltriphenylphosphonium CH$NAME: Triphenylmethylphosphonium CH$NAME: methyl(triphenyl)phosphanium diff --git a/UFZ/MSBNK-UFZ-WANA310605070APM.txt b/UFZ/MSBNK-UFZ-WANA310605070APM.txt index 431521e6c85..dca816f3aa7 100644 --- a/UFZ/MSBNK-UFZ-WANA310605070APM.txt +++ b/UFZ/MSBNK-UFZ-WANA310605070APM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methyltriphenylphosphonium CH$NAME: Triphenylmethylphosphonium CH$NAME: methyl(triphenyl)phosphanium diff --git a/UFZ/MSBNK-UFZ-WANA310611C9CFPM.txt b/UFZ/MSBNK-UFZ-WANA310611C9CFPM.txt index 9d68cbf7b7a..a4b8a1b46f6 100644 --- a/UFZ/MSBNK-UFZ-WANA310611C9CFPM.txt +++ b/UFZ/MSBNK-UFZ-WANA310611C9CFPM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methyltriphenylphosphonium CH$NAME: Triphenylmethylphosphonium CH$NAME: methyl(triphenyl)phosphanium diff --git a/UFZ/MSBNK-UFZ-WANA310613D9F1PM.txt b/UFZ/MSBNK-UFZ-WANA310613D9F1PM.txt index 91509936c69..8fd01d10e80 100644 --- a/UFZ/MSBNK-UFZ-WANA310613D9F1PM.txt +++ b/UFZ/MSBNK-UFZ-WANA310613D9F1PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methyltriphenylphosphonium CH$NAME: Triphenylmethylphosphonium CH$NAME: methyl(triphenyl)phosphanium diff --git a/UFZ/MSBNK-UFZ-WANA3106155BE0PM.txt b/UFZ/MSBNK-UFZ-WANA3106155BE0PM.txt index 6868be2c273..4db5803d6bd 100644 --- a/UFZ/MSBNK-UFZ-WANA3106155BE0PM.txt +++ b/UFZ/MSBNK-UFZ-WANA3106155BE0PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methyltriphenylphosphonium CH$NAME: Triphenylmethylphosphonium CH$NAME: methyl(triphenyl)phosphanium diff --git a/UFZ/MSBNK-UFZ-WANA3106213166PM.txt b/UFZ/MSBNK-UFZ-WANA3106213166PM.txt index e479dd075fb..ffbf1b72141 100644 --- a/UFZ/MSBNK-UFZ-WANA3106213166PM.txt +++ b/UFZ/MSBNK-UFZ-WANA3106213166PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methyltriphenylphosphonium CH$NAME: Triphenylmethylphosphonium CH$NAME: methyl(triphenyl)phosphanium diff --git a/UFZ/MSBNK-UFZ-WANA3106237762PM.txt b/UFZ/MSBNK-UFZ-WANA3106237762PM.txt index c8bf533084c..1d7021969b5 100644 --- a/UFZ/MSBNK-UFZ-WANA3106237762PM.txt +++ b/UFZ/MSBNK-UFZ-WANA3106237762PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methyltriphenylphosphonium CH$NAME: Triphenylmethylphosphonium CH$NAME: methyl(triphenyl)phosphanium diff --git a/UFZ/MSBNK-UFZ-WANA310625AF82PM.txt b/UFZ/MSBNK-UFZ-WANA310625AF82PM.txt index 11193aca36c..08bc18d7af4 100644 --- a/UFZ/MSBNK-UFZ-WANA310625AF82PM.txt +++ b/UFZ/MSBNK-UFZ-WANA310625AF82PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methyltriphenylphosphonium CH$NAME: Triphenylmethylphosphonium CH$NAME: methyl(triphenyl)phosphanium diff --git a/UFZ/MSBNK-UFZ-WANA312701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA312701AD6CPH.txt index 911af9182e4..df64f13da9a 100644 --- a/UFZ/MSBNK-UFZ-WANA312701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA312701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pyridaben CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA312703B085PH.txt b/UFZ/MSBNK-UFZ-WANA312703B085PH.txt index fdd1ea53d3f..94f270a63fa 100644 --- a/UFZ/MSBNK-UFZ-WANA312703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA312703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pyridaben CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA312705070APH.txt b/UFZ/MSBNK-UFZ-WANA312705070APH.txt index 8fa0f817735..bd9902c070c 100644 --- a/UFZ/MSBNK-UFZ-WANA312705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA312705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pyridaben CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA312711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA312711C9CFPH.txt index e43235d7086..70f24bd8121 100644 --- a/UFZ/MSBNK-UFZ-WANA312711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA312711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pyridaben CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA312713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA312713D9F1PH.txt index c31ec1418cc..798d6ca812b 100644 --- a/UFZ/MSBNK-UFZ-WANA312713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA312713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pyridaben CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3127155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3127155BE0PH.txt index 38ec095baa0..989de9d5115 100644 --- a/UFZ/MSBNK-UFZ-WANA3127155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3127155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pyridaben CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3127213166PH.txt b/UFZ/MSBNK-UFZ-WANA3127213166PH.txt index 85c1ae762e5..42712d11204 100644 --- a/UFZ/MSBNK-UFZ-WANA3127213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3127213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pyridaben CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3127237762PH.txt b/UFZ/MSBNK-UFZ-WANA3127237762PH.txt index 1649379db7e..ffc112af887 100644 --- a/UFZ/MSBNK-UFZ-WANA3127237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3127237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pyridaben CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA312725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA312725AF82PH.txt index 126dd3f8b64..372236e2974 100644 --- a/UFZ/MSBNK-UFZ-WANA312725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA312725AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pyridaben CH$NAME: 2-tert-butyl-5-[(4-tert-butylphenyl)methylsulfanyl]-4-chloropyridazin-3-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA313011C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA313011C9CFPH.txt index 3da026b1ce2..3fc3abaec28 100644 --- a/UFZ/MSBNK-UFZ-WANA313011C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA313011C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pyriproxyfen CH$NAME: 2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA313013D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA313013D9F1PH.txt index f438f47ef26..f7bee724ef3 100644 --- a/UFZ/MSBNK-UFZ-WANA313013D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA313013D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pyriproxyfen CH$NAME: 2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3130155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3130155BE0PH.txt index 2429f02dfc8..b55f35ee040 100644 --- a/UFZ/MSBNK-UFZ-WANA3130155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3130155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pyriproxyfen CH$NAME: 2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3130213166PH.txt b/UFZ/MSBNK-UFZ-WANA3130213166PH.txt index de1a9cbed3e..1c5a246c71b 100644 --- a/UFZ/MSBNK-UFZ-WANA3130213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3130213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pyriproxyfen CH$NAME: 2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3130237762PH.txt b/UFZ/MSBNK-UFZ-WANA3130237762PH.txt index 79d4f814851..965e7f4951e 100644 --- a/UFZ/MSBNK-UFZ-WANA3130237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3130237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pyriproxyfen CH$NAME: 2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA313025AF82PH.txt b/UFZ/MSBNK-UFZ-WANA313025AF82PH.txt index 42a25910f96..1d3b5df61ff 100644 --- a/UFZ/MSBNK-UFZ-WANA313025AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA313025AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Pyriproxyfen CH$NAME: 2-[1-(4-phenoxyphenoxy)propan-2-yloxy]pyridine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA315301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA315301AD6CPH.txt index 4d5348eb47f..920e3ded578 100644 --- a/UFZ/MSBNK-UFZ-WANA315301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA315301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tepraloxydim CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)- CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one diff --git a/UFZ/MSBNK-UFZ-WANA315303B085PH.txt b/UFZ/MSBNK-UFZ-WANA315303B085PH.txt index b39991a355d..cfd08368f69 100644 --- a/UFZ/MSBNK-UFZ-WANA315303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA315303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tepraloxydim CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)- CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one diff --git a/UFZ/MSBNK-UFZ-WANA315305070APH.txt b/UFZ/MSBNK-UFZ-WANA315305070APH.txt index 6a7cce2d1be..400c18a76b3 100644 --- a/UFZ/MSBNK-UFZ-WANA315305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA315305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tepraloxydim CH$NAME: 2-Cyclohexen-1-one, 2-(1-((((2E)-3-chloro-2-propenyl)oxy)imino)propyl)-3-hydroxy-5-(tetrahydro-2H-pyran-4-yl)- CH$NAME: 2-[N-[(E)-3-chloroprop-2-enoxy]-C-ethylcarbonimidoyl]-3-hydroxy-5-(oxan-4-yl)cyclohex-2-en-1-one diff --git a/UFZ/MSBNK-UFZ-WANA320201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA320201AD6CPH.txt index cf3671949e9..789351feb23 100644 --- a/UFZ/MSBNK-UFZ-WANA320201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA320201AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Azoxystrobin acid CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA320203B085PH.txt b/UFZ/MSBNK-UFZ-WANA320203B085PH.txt index 5f1ba9f5e91..af16283b8ef 100644 --- a/UFZ/MSBNK-UFZ-WANA320203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA320203B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Azoxystrobin acid CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA320205070APH.txt b/UFZ/MSBNK-UFZ-WANA320205070APH.txt index fd101870338..1cb4fcf4dac 100644 --- a/UFZ/MSBNK-UFZ-WANA320205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA320205070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Azoxystrobin acid CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA320211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA320211C9CFPH.txt index f2057e4052c..f6fa348a292 100644 --- a/UFZ/MSBNK-UFZ-WANA320211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA320211C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Azoxystrobin acid CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA320213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA320213D9F1PH.txt index 304370dd3bb..49f0e895811 100644 --- a/UFZ/MSBNK-UFZ-WANA320213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA320213D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Azoxystrobin acid CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3202155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3202155BE0PH.txt index 8be0cf2118a..b550a907c0b 100644 --- a/UFZ/MSBNK-UFZ-WANA3202155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3202155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Azoxystrobin acid CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3202213166PH.txt b/UFZ/MSBNK-UFZ-WANA3202213166PH.txt index 022a14c1136..cf49036fd30 100644 --- a/UFZ/MSBNK-UFZ-WANA3202213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3202213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Azoxystrobin acid CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3202237762PH.txt b/UFZ/MSBNK-UFZ-WANA3202237762PH.txt index 591b8dba0a4..fe15c207f08 100644 --- a/UFZ/MSBNK-UFZ-WANA3202237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3202237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Azoxystrobin acid CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA320225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA320225AF82PH.txt index 8cc4c41e2c0..bc35cb78b8b 100644 --- a/UFZ/MSBNK-UFZ-WANA320225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA320225AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Azoxystrobin acid CH$NAME: (E)-2-[2-[6-(2-cyanophenoxy)pyrimidin-4-yl]oxyphenyl]-3-methoxyprop-2-enoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA346901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA346901AD6CPH.txt index f08b662c6c6..076b3d92671 100644 --- a/UFZ/MSBNK-UFZ-WANA346901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA346901AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinmerac BH518-2 CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA346903B085PH.txt b/UFZ/MSBNK-UFZ-WANA346903B085PH.txt index 4832858e877..1a9bfe5da4b 100644 --- a/UFZ/MSBNK-UFZ-WANA346903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA346903B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinmerac BH518-2 CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA346905070APH.txt b/UFZ/MSBNK-UFZ-WANA346905070APH.txt index e42e5d9df38..04521302bdf 100644 --- a/UFZ/MSBNK-UFZ-WANA346905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA346905070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinmerac BH518-2 CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA346911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA346911C9CFPH.txt index d235190b4bd..41f44032cc9 100644 --- a/UFZ/MSBNK-UFZ-WANA346911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA346911C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinmerac BH518-2 CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA346913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA346913D9F1PH.txt index 65154ed410b..6c3324952ec 100644 --- a/UFZ/MSBNK-UFZ-WANA346913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA346913D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinmerac BH518-2 CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3469155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3469155BE0PH.txt index 47f8d1a1586..d1252941a9a 100644 --- a/UFZ/MSBNK-UFZ-WANA3469155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3469155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinmerac BH518-2 CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3469213166PH.txt b/UFZ/MSBNK-UFZ-WANA3469213166PH.txt index 11bad500dc5..d557d6872a5 100644 --- a/UFZ/MSBNK-UFZ-WANA3469213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3469213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinmerac BH518-2 CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA3469237762PH.txt b/UFZ/MSBNK-UFZ-WANA3469237762PH.txt index 9e01e4d07f1..501f5945714 100644 --- a/UFZ/MSBNK-UFZ-WANA3469237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3469237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinmerac BH518-2 CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA346925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA346925AF82PH.txt index 1459f693f57..c087496c134 100644 --- a/UFZ/MSBNK-UFZ-WANA346925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA346925AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinmerac BH518-2 CH$NAME: 7-chloroquinoline-3,8-dicarboxylic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA350301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA350301AD6CPH.txt index 1fd583f7bcd..c2fa455eb8f 100644 --- a/UFZ/MSBNK-UFZ-WANA350301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA350301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methyldesphenylchloridazon CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one diff --git a/UFZ/MSBNK-UFZ-WANA350303B085PH.txt b/UFZ/MSBNK-UFZ-WANA350303B085PH.txt index 49eeb307edd..d6903c90501 100644 --- a/UFZ/MSBNK-UFZ-WANA350303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA350303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methyldesphenylchloridazon CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one diff --git a/UFZ/MSBNK-UFZ-WANA350305070APH.txt b/UFZ/MSBNK-UFZ-WANA350305070APH.txt index 64d879bd5a5..f7a6089727b 100644 --- a/UFZ/MSBNK-UFZ-WANA350305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA350305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methyldesphenylchloridazon CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one diff --git a/UFZ/MSBNK-UFZ-WANA350311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA350311C9CFPH.txt index b74936e5a54..12422d07ee6 100644 --- a/UFZ/MSBNK-UFZ-WANA350311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA350311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methyldesphenylchloridazon CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one diff --git a/UFZ/MSBNK-UFZ-WANA350313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA350313D9F1PH.txt index d2ba00f81fb..c93a68a1f62 100644 --- a/UFZ/MSBNK-UFZ-WANA350313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA350313D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methyldesphenylchloridazon CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one diff --git a/UFZ/MSBNK-UFZ-WANA3503155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3503155BE0PH.txt index cfc11a053d8..627a3991d71 100644 --- a/UFZ/MSBNK-UFZ-WANA3503155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3503155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methyldesphenylchloridazon CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one diff --git a/UFZ/MSBNK-UFZ-WANA3503213166PH.txt b/UFZ/MSBNK-UFZ-WANA3503213166PH.txt index 34560955132..ff435b51d34 100644 --- a/UFZ/MSBNK-UFZ-WANA3503213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3503213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methyldesphenylchloridazon CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one diff --git a/UFZ/MSBNK-UFZ-WANA3503237762PH.txt b/UFZ/MSBNK-UFZ-WANA3503237762PH.txt index 8df78232f73..009fc4768a7 100644 --- a/UFZ/MSBNK-UFZ-WANA3503237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3503237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methyldesphenylchloridazon CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one diff --git a/UFZ/MSBNK-UFZ-WANA350325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA350325AF82PH.txt index a154ba9de7d..dd15ddda775 100644 --- a/UFZ/MSBNK-UFZ-WANA350325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA350325AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Methyldesphenylchloridazon CH$NAME: 5-Amino-4-chloro-2-methyl-3(2H)-pyridazinone CH$NAME: 5-amino-4-chloro-2-methylpyridazin-3-one diff --git a/UFZ/MSBNK-UFZ-WANA372501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA372501AD6CPH.txt index c9b191729b1..851b8b3bacb 100644 --- a/UFZ/MSBNK-UFZ-WANA372501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA372501AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prochloraz BTS44596 CH$NAME: N-(Propyl(2-(2,4,6-trichlorophenoxy)ethyl)carbamoyl)formamide CH$NAME: N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide diff --git a/UFZ/MSBNK-UFZ-WANA372503B085PH.txt b/UFZ/MSBNK-UFZ-WANA372503B085PH.txt index e702034d6f2..c3ca6995599 100644 --- a/UFZ/MSBNK-UFZ-WANA372503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA372503B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prochloraz BTS44596 CH$NAME: N-(Propyl(2-(2,4,6-trichlorophenoxy)ethyl)carbamoyl)formamide CH$NAME: N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide diff --git a/UFZ/MSBNK-UFZ-WANA372505070APH.txt b/UFZ/MSBNK-UFZ-WANA372505070APH.txt index ada27006070..75e8c11ceb8 100644 --- a/UFZ/MSBNK-UFZ-WANA372505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA372505070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prochloraz BTS44596 CH$NAME: N-(Propyl(2-(2,4,6-trichlorophenoxy)ethyl)carbamoyl)formamide CH$NAME: N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide diff --git a/UFZ/MSBNK-UFZ-WANA372511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA372511C9CFPH.txt index fa3a86191b9..63a15dfcc06 100644 --- a/UFZ/MSBNK-UFZ-WANA372511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA372511C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prochloraz BTS44596 CH$NAME: N-(Propyl(2-(2,4,6-trichlorophenoxy)ethyl)carbamoyl)formamide CH$NAME: N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide diff --git a/UFZ/MSBNK-UFZ-WANA372513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA372513D9F1PH.txt index 9703f8085a9..a6086882aac 100644 --- a/UFZ/MSBNK-UFZ-WANA372513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA372513D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prochloraz BTS44596 CH$NAME: N-(Propyl(2-(2,4,6-trichlorophenoxy)ethyl)carbamoyl)formamide CH$NAME: N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide diff --git a/UFZ/MSBNK-UFZ-WANA3725155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3725155BE0PH.txt index 3c0df9f5fef..a8652c0008f 100644 --- a/UFZ/MSBNK-UFZ-WANA3725155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3725155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prochloraz BTS44596 CH$NAME: N-(Propyl(2-(2,4,6-trichlorophenoxy)ethyl)carbamoyl)formamide CH$NAME: N-[propyl-[2-(2,4,6-trichlorophenoxy)ethyl]carbamoyl]formamide diff --git a/UFZ/MSBNK-UFZ-WANA393511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA393511C9CFPH.txt index ee1af4baee2..c2c5bbeccd6 100644 --- a/UFZ/MSBNK-UFZ-WANA393511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA393511C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Hydroxydesethylterbuthylazine CH$NAME: CID 6455361 CH$NAME: 2-amino-6-(tert-butylamino)-1H-1,3,5-triazin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA393513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA393513D9F1PH.txt index 40c37fa6cfd..7d6a18ada0a 100644 --- a/UFZ/MSBNK-UFZ-WANA393513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA393513D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Hydroxydesethylterbuthylazine CH$NAME: CID 6455361 CH$NAME: 2-amino-6-(tert-butylamino)-1H-1,3,5-triazin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA3935155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA3935155BE0PH.txt index f48d28fb955..43ecbb17d97 100644 --- a/UFZ/MSBNK-UFZ-WANA3935155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA3935155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-Hydroxydesethylterbuthylazine CH$NAME: CID 6455361 CH$NAME: 2-amino-6-(tert-butylamino)-1H-1,3,5-triazin-4-one diff --git a/UFZ/MSBNK-UFZ-WANA401201AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA401201AD6CPH.txt index 8a585c6fa24..d13aaa34449 100644 --- a/UFZ/MSBNK-UFZ-WANA401201AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA401201AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tylosin CH$NAME: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA401203B085PH.txt b/UFZ/MSBNK-UFZ-WANA401203B085PH.txt index 8e049f4a5cc..5e03e90e17e 100644 --- a/UFZ/MSBNK-UFZ-WANA401203B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA401203B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tylosin CH$NAME: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA401205070APH.txt b/UFZ/MSBNK-UFZ-WANA401205070APH.txt index efa84414118..16a9e515267 100644 --- a/UFZ/MSBNK-UFZ-WANA401205070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA401205070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tylosin CH$NAME: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA401211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA401211C9CFPH.txt index 0c69e89b867..611538c6280 100644 --- a/UFZ/MSBNK-UFZ-WANA401211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA401211C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tylosin CH$NAME: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA401213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA401213D9F1PH.txt index 7ffc5693d80..565ec905ff8 100644 --- a/UFZ/MSBNK-UFZ-WANA401213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA401213D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tylosin CH$NAME: 2-[(4R,5S,6S,7R,9R,11E,13E,15R,16R)-6-[(2R,3R,4R,5S,6R)-5-[(2S,4R,5S,6S)-4,5-dihydroxy-4,6-dimethyloxan-2-yl]oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-16-ethyl-4-hydroxy-15-[[(2R,3R,4R,5R,6R)-5-hydroxy-3,4-dimethoxy-6-methyloxan-2-yl]oxymethyl]-5,9,13-trimethyl-2,10-dioxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA405401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA405401AD6CPH.txt index 3e8e8ad536e..f6c7016db80 100644 --- a/UFZ/MSBNK-UFZ-WANA405401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA405401AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-(Piperazin-1-yl)ethanamine CH$NAME: N-(2-Aminoethyl)piperazine CH$NAME: 2-piperazin-1-ylethanamine diff --git a/UFZ/MSBNK-UFZ-WANA405403B085PH.txt b/UFZ/MSBNK-UFZ-WANA405403B085PH.txt index d6296e53cf6..46b99b23386 100644 --- a/UFZ/MSBNK-UFZ-WANA405403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA405403B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-(Piperazin-1-yl)ethanamine CH$NAME: N-(2-Aminoethyl)piperazine CH$NAME: 2-piperazin-1-ylethanamine diff --git a/UFZ/MSBNK-UFZ-WANA405405070APH.txt b/UFZ/MSBNK-UFZ-WANA405405070APH.txt index 7d429c31f66..70e4cf108c7 100644 --- a/UFZ/MSBNK-UFZ-WANA405405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA405405070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-(Piperazin-1-yl)ethanamine CH$NAME: N-(2-Aminoethyl)piperazine CH$NAME: 2-piperazin-1-ylethanamine diff --git a/UFZ/MSBNK-UFZ-WANA405411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA405411C9CFPH.txt index 5cf4e5f6ba4..d18072e8706 100644 --- a/UFZ/MSBNK-UFZ-WANA405411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA405411C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-(Piperazin-1-yl)ethanamine CH$NAME: N-(2-Aminoethyl)piperazine CH$NAME: 2-piperazin-1-ylethanamine diff --git a/UFZ/MSBNK-UFZ-WANA405413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA405413D9F1PH.txt index 07dc6697bec..6907aa8344f 100644 --- a/UFZ/MSBNK-UFZ-WANA405413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA405413D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-(Piperazin-1-yl)ethanamine CH$NAME: N-(2-Aminoethyl)piperazine CH$NAME: 2-piperazin-1-ylethanamine diff --git a/UFZ/MSBNK-UFZ-WANA4054155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4054155BE0PH.txt index 05230f51f63..0e75a0a58d4 100644 --- a/UFZ/MSBNK-UFZ-WANA4054155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4054155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-(Piperazin-1-yl)ethanamine CH$NAME: N-(2-Aminoethyl)piperazine CH$NAME: 2-piperazin-1-ylethanamine diff --git a/UFZ/MSBNK-UFZ-WANA4054213166PH.txt b/UFZ/MSBNK-UFZ-WANA4054213166PH.txt index 7b03b516cea..6a1b6a43a55 100644 --- a/UFZ/MSBNK-UFZ-WANA4054213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4054213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-(Piperazin-1-yl)ethanamine CH$NAME: N-(2-Aminoethyl)piperazine CH$NAME: 2-piperazin-1-ylethanamine diff --git a/UFZ/MSBNK-UFZ-WANA4054237762PH.txt b/UFZ/MSBNK-UFZ-WANA4054237762PH.txt index e671418b7d6..1d30a8fe850 100644 --- a/UFZ/MSBNK-UFZ-WANA4054237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4054237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-(Piperazin-1-yl)ethanamine CH$NAME: N-(2-Aminoethyl)piperazine CH$NAME: 2-piperazin-1-ylethanamine diff --git a/UFZ/MSBNK-UFZ-WANA405425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA405425AF82PH.txt index e3d0c4ee473..2f21150f491 100644 --- a/UFZ/MSBNK-UFZ-WANA405425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA405425AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 2-(Piperazin-1-yl)ethanamine CH$NAME: N-(2-Aminoethyl)piperazine CH$NAME: 2-piperazin-1-ylethanamine diff --git a/UFZ/MSBNK-UFZ-WANA405501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA405501AD6CPH.txt index 56deb8b3ebd..18b6ea0ea25 100644 --- a/UFZ/MSBNK-UFZ-WANA405501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA405501AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA405503B085PH.txt b/UFZ/MSBNK-UFZ-WANA405503B085PH.txt index 9712a2a6413..88066d7d10b 100644 --- a/UFZ/MSBNK-UFZ-WANA405503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA405503B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA405505070APH.txt b/UFZ/MSBNK-UFZ-WANA405505070APH.txt index 877207033f3..951a670feaa 100644 --- a/UFZ/MSBNK-UFZ-WANA405505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA405505070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA405511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA405511C9CFPH.txt index d567648bc48..4d3d22950cc 100644 --- a/UFZ/MSBNK-UFZ-WANA405511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA405511C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA405513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA405513D9F1PH.txt index 0b75aa293b6..829160f9370 100644 --- a/UFZ/MSBNK-UFZ-WANA405513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA405513D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4055155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4055155BE0PH.txt index d0ae176f612..92cfbc6d7ed 100644 --- a/UFZ/MSBNK-UFZ-WANA4055155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4055155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4055213166PH.txt b/UFZ/MSBNK-UFZ-WANA4055213166PH.txt index 3c1da11e0f9..61563de33f5 100644 --- a/UFZ/MSBNK-UFZ-WANA4055213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4055213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4055237762PH.txt b/UFZ/MSBNK-UFZ-WANA4055237762PH.txt index 75ad2751e64..e8f85704461 100644 --- a/UFZ/MSBNK-UFZ-WANA4055237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4055237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA405525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA405525AF82PH.txt index 7878a9ad055..7f23a15598f 100644 --- a/UFZ/MSBNK-UFZ-WANA405525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA405525AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Hydroxy-1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidine CH$NAME: 1-(2-hydroxyethyl)-2,2,6,6-tetramethylpiperidin-4-ol CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA406611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA406611C9CFPH.txt index 2558982b038..08f1e292394 100644 --- a/UFZ/MSBNK-UFZ-WANA406611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA406611C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tripropyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H21O4P diff --git a/UFZ/MSBNK-UFZ-WANA406613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA406613D9F1PH.txt index 8ad4d7db7a2..e5fceb3751f 100644 --- a/UFZ/MSBNK-UFZ-WANA406613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA406613D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tripropyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H21O4P diff --git a/UFZ/MSBNK-UFZ-WANA4066155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4066155BE0PH.txt index a6463ca3aa5..87ca63d0df0 100644 --- a/UFZ/MSBNK-UFZ-WANA4066155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4066155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Tripropyl phosphate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H21O4P diff --git a/UFZ/MSBNK-UFZ-WANA408301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA408301AD6CPH.txt index b4024aa1410..492c868753c 100644 --- a/UFZ/MSBNK-UFZ-WANA408301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA408301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prochloraz BTS40348 CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine diff --git a/UFZ/MSBNK-UFZ-WANA408303B085PH.txt b/UFZ/MSBNK-UFZ-WANA408303B085PH.txt index 3fc0842225c..fcf0393d250 100644 --- a/UFZ/MSBNK-UFZ-WANA408303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA408303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prochloraz BTS40348 CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine diff --git a/UFZ/MSBNK-UFZ-WANA408305070APH.txt b/UFZ/MSBNK-UFZ-WANA408305070APH.txt index 38fb9080c6a..382ac6feff3 100644 --- a/UFZ/MSBNK-UFZ-WANA408305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA408305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prochloraz BTS40348 CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine diff --git a/UFZ/MSBNK-UFZ-WANA408311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA408311C9CFPH.txt index 589c6701c31..99115e7bc88 100644 --- a/UFZ/MSBNK-UFZ-WANA408311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA408311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prochloraz BTS40348 CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine diff --git a/UFZ/MSBNK-UFZ-WANA408313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA408313D9F1PH.txt index 150d7e568cd..2379190ea9a 100644 --- a/UFZ/MSBNK-UFZ-WANA408313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA408313D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prochloraz BTS40348 CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine diff --git a/UFZ/MSBNK-UFZ-WANA4083155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4083155BE0PH.txt index c6463aee386..0c2cd256d8d 100644 --- a/UFZ/MSBNK-UFZ-WANA4083155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4083155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prochloraz BTS40348 CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine diff --git a/UFZ/MSBNK-UFZ-WANA4083213166PH.txt b/UFZ/MSBNK-UFZ-WANA4083213166PH.txt index e50b7fb42cb..d17f5b931b4 100644 --- a/UFZ/MSBNK-UFZ-WANA4083213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4083213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prochloraz BTS40348 CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine diff --git a/UFZ/MSBNK-UFZ-WANA4083237762PH.txt b/UFZ/MSBNK-UFZ-WANA4083237762PH.txt index 7bf32ef110d..d8112832ab7 100644 --- a/UFZ/MSBNK-UFZ-WANA4083237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4083237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prochloraz BTS40348 CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine diff --git a/UFZ/MSBNK-UFZ-WANA408325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA408325AF82PH.txt index c55d3325b8b..713db7f26c3 100644 --- a/UFZ/MSBNK-UFZ-WANA408325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA408325AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Prochloraz BTS40348 CH$NAME: N-(2-(2,4,6-Trichlorophenoxy)ethyl)propan-1-amine CH$NAME: N-[2-(2,4,6-trichlorophenoxy)ethyl]propan-1-amine diff --git a/UFZ/MSBNK-UFZ-WANA408701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA408701AD6CPH.txt index d06b57b81c9..cf94fa8f606 100644 --- a/UFZ/MSBNK-UFZ-WANA408701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA408701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metazachlor BH 479-9 CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA408703B085PH.txt b/UFZ/MSBNK-UFZ-WANA408703B085PH.txt index 6ec88ec8b2c..d677826e53a 100644 --- a/UFZ/MSBNK-UFZ-WANA408703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA408703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metazachlor BH 479-9 CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA408705070APH.txt b/UFZ/MSBNK-UFZ-WANA408705070APH.txt index 62e016e6a3c..065e77a204f 100644 --- a/UFZ/MSBNK-UFZ-WANA408705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA408705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metazachlor BH 479-9 CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA408711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA408711C9CFPH.txt index 73fc6afa363..6e7ac5b2e7a 100644 --- a/UFZ/MSBNK-UFZ-WANA408711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA408711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metazachlor BH 479-9 CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA408713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA408713D9F1PH.txt index 54dbf0f9847..5fa90c0e4db 100644 --- a/UFZ/MSBNK-UFZ-WANA408713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA408713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metazachlor BH 479-9 CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4087155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4087155BE0PH.txt index 2c9ff4c1e08..85a57772d88 100644 --- a/UFZ/MSBNK-UFZ-WANA4087155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4087155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metazachlor BH 479-9 CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4087213166PH.txt b/UFZ/MSBNK-UFZ-WANA4087213166PH.txt index bd546d52750..f287b79252b 100644 --- a/UFZ/MSBNK-UFZ-WANA4087213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4087213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metazachlor BH 479-9 CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4087237762PH.txt b/UFZ/MSBNK-UFZ-WANA4087237762PH.txt index 666cfa848b7..3c98f60e8d3 100644 --- a/UFZ/MSBNK-UFZ-WANA4087237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4087237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metazachlor BH 479-9 CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA408725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA408725AF82PH.txt index 8db26de6956..60f5f098fa1 100644 --- a/UFZ/MSBNK-UFZ-WANA408725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA408725AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metazachlor BH 479-9 CH$NAME: 2-[2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethyl]sulfinylacetic acid CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA408801AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA408801AD6CPH.txt index 24d7ae78ea4..bc0a7f52b67 100644 --- a/UFZ/MSBNK-UFZ-WANA408801AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA408801AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metazachlor BH 479-11 CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA408803B085PH.txt b/UFZ/MSBNK-UFZ-WANA408803B085PH.txt index 97b4b960a80..cb0f7cc0505 100644 --- a/UFZ/MSBNK-UFZ-WANA408803B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA408803B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metazachlor BH 479-11 CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA408805070APH.txt b/UFZ/MSBNK-UFZ-WANA408805070APH.txt index 34a395b88d8..ea50fa67f33 100644 --- a/UFZ/MSBNK-UFZ-WANA408805070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA408805070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metazachlor BH 479-11 CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA408811C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA408811C9CFPH.txt index afad5db785a..9f1f3c2be61 100644 --- a/UFZ/MSBNK-UFZ-WANA408811C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA408811C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metazachlor BH 479-11 CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA408813D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA408813D9F1PH.txt index ed5a94ef4f3..ff2928dea9f 100644 --- a/UFZ/MSBNK-UFZ-WANA408813D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA408813D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metazachlor BH 479-11 CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4088155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4088155BE0PH.txt index e67cbe012be..8cf0bb0f154 100644 --- a/UFZ/MSBNK-UFZ-WANA4088155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4088155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metazachlor BH 479-11 CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4088213166PH.txt b/UFZ/MSBNK-UFZ-WANA4088213166PH.txt index 9ad2085a27d..03806a26d97 100644 --- a/UFZ/MSBNK-UFZ-WANA4088213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4088213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metazachlor BH 479-11 CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4088237762PH.txt b/UFZ/MSBNK-UFZ-WANA4088237762PH.txt index bee85ff0267..d01ae79bf56 100644 --- a/UFZ/MSBNK-UFZ-WANA4088237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4088237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metazachlor BH 479-11 CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA408825AF82PH.txt b/UFZ/MSBNK-UFZ-WANA408825AF82PH.txt index 61dd391a486..d665d0926be 100644 --- a/UFZ/MSBNK-UFZ-WANA408825AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA408825AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Metazachlor BH 479-11 CH$NAME: N-(2,6-dimethylphenyl)-2-methylsulfinyl-N-(pyrazol-1-ylmethyl)acetamide CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA409501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA409501AD6CPH.txt index 4a4b4ce9f0b..303e7069791 100644 --- a/UFZ/MSBNK-UFZ-WANA409501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA409501AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluocinolone acetonide CH$NAME: (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA409503B085PH.txt b/UFZ/MSBNK-UFZ-WANA409503B085PH.txt index 657f450ce47..d7b4d988cee 100644 --- a/UFZ/MSBNK-UFZ-WANA409503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA409503B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluocinolone acetonide CH$NAME: (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA409505070APH.txt b/UFZ/MSBNK-UFZ-WANA409505070APH.txt index 4f98e7746a0..71d908f096a 100644 --- a/UFZ/MSBNK-UFZ-WANA409505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA409505070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Fluocinolone acetonide CH$NAME: (1S,2S,4R,8S,9S,11S,12R,13S,19S)-12,19-difluoro-11-hydroxy-8-(2-hydroxyacetyl)-6,6,9,13-tetramethyl-5,7-dioxapentacyclo[10.8.0.02,9.04,8.013,18]icosa-14,17-dien-16-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA409611C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA409611C9CFPH.txt index 4697f41b5a6..d1e1b8df9c7 100644 --- a/UFZ/MSBNK-UFZ-WANA409611C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA409611C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dexamethasone-21-acetate CH$NAME: Dexamethasone acetate CH$NAME: [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate diff --git a/UFZ/MSBNK-UFZ-WANA409613D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA409613D9F1PH.txt index 78bfb146946..2b94ef8fc8d 100644 --- a/UFZ/MSBNK-UFZ-WANA409613D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA409613D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Dexamethasone-21-acetate CH$NAME: Dexamethasone acetate CH$NAME: [2-[(8S,9R,10S,11S,13S,14S,16R,17R)-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-3-oxo-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate diff --git a/UFZ/MSBNK-UFZ-WANA409901AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA409901AD6CPH.txt index e9f55ba273a..63aa4dc141a 100644 --- a/UFZ/MSBNK-UFZ-WANA409901AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA409901AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 6-beta-Hydroxycortisol CH$NAME: 6beta-Hydroxycortisol CH$NAME: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA409903B085PH.txt b/UFZ/MSBNK-UFZ-WANA409903B085PH.txt index 4511e5a95a2..7ba120702e6 100644 --- a/UFZ/MSBNK-UFZ-WANA409903B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA409903B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 6-beta-Hydroxycortisol CH$NAME: 6beta-Hydroxycortisol CH$NAME: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA409905070APH.txt b/UFZ/MSBNK-UFZ-WANA409905070APH.txt index 0e14c0b5ac7..e36d684f199 100644 --- a/UFZ/MSBNK-UFZ-WANA409905070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA409905070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 6-beta-Hydroxycortisol CH$NAME: 6beta-Hydroxycortisol CH$NAME: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA409911C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA409911C9CFPH.txt index 1c30bfdb4d2..e12a6b8ea97 100644 --- a/UFZ/MSBNK-UFZ-WANA409911C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA409911C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 6-beta-Hydroxycortisol CH$NAME: 6beta-Hydroxycortisol CH$NAME: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA409913D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA409913D9F1PH.txt index 3d545d35709..8eaf5fc7e37 100644 --- a/UFZ/MSBNK-UFZ-WANA409913D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA409913D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 6-beta-Hydroxycortisol CH$NAME: 6beta-Hydroxycortisol CH$NAME: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA4099213166PH.txt b/UFZ/MSBNK-UFZ-WANA4099213166PH.txt index 38b5219559b..8cf898eb435 100644 --- a/UFZ/MSBNK-UFZ-WANA4099213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4099213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 6-beta-Hydroxycortisol CH$NAME: 6beta-Hydroxycortisol CH$NAME: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA4099237762PH.txt b/UFZ/MSBNK-UFZ-WANA4099237762PH.txt index 812518a2886..f0007155d7e 100644 --- a/UFZ/MSBNK-UFZ-WANA4099237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4099237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 6-beta-Hydroxycortisol CH$NAME: 6beta-Hydroxycortisol CH$NAME: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA409925AF82PH.txt b/UFZ/MSBNK-UFZ-WANA409925AF82PH.txt index eee46cd6138..a829f09dc25 100644 --- a/UFZ/MSBNK-UFZ-WANA409925AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA409925AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 6-beta-Hydroxycortisol CH$NAME: 6beta-Hydroxycortisol CH$NAME: (6R,8S,9S,10R,11S,13S,14S,17R)-6,11,17-trihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one diff --git a/UFZ/MSBNK-UFZ-WANA410101AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA410101AD6CPH.txt index 5f9b23a1766..800dff7da6e 100644 --- a/UFZ/MSBNK-UFZ-WANA410101AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA410101AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Methyldodecylamine CH$NAME: N-methyldodecan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA410103B085PH.txt b/UFZ/MSBNK-UFZ-WANA410103B085PH.txt index 4b617e2a22d..e34e5248769 100644 --- a/UFZ/MSBNK-UFZ-WANA410103B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA410103B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Methyldodecylamine CH$NAME: N-methyldodecan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA410105070APH.txt b/UFZ/MSBNK-UFZ-WANA410105070APH.txt index 8a497493fdf..9e927ba6140 100644 --- a/UFZ/MSBNK-UFZ-WANA410105070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA410105070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Methyldodecylamine CH$NAME: N-methyldodecan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4101213166PH.txt b/UFZ/MSBNK-UFZ-WANA4101213166PH.txt index 4c3b948616c..1ae6f3bf27f 100644 --- a/UFZ/MSBNK-UFZ-WANA4101213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4101213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Methyldodecylamine CH$NAME: N-methyldodecan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4101237762PH.txt b/UFZ/MSBNK-UFZ-WANA4101237762PH.txt index 665e1eee452..8d339e128e2 100644 --- a/UFZ/MSBNK-UFZ-WANA4101237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4101237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Methyldodecylamine CH$NAME: N-methyldodecan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA410125AF82PH.txt b/UFZ/MSBNK-UFZ-WANA410125AF82PH.txt index 5906c9655c4..ac659a52412 100644 --- a/UFZ/MSBNK-UFZ-WANA410125AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA410125AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N-Methyldodecylamine CH$NAME: N-methyldodecan-1-amine CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA410601AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA410601AD6CPM.txt index b1f44477dbd..d3ac187432e 100644 --- a/UFZ/MSBNK-UFZ-WANA410601AD6CPM.txt +++ b/UFZ/MSBNK-UFZ-WANA410601AD6CPM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzyldimethyltetradecylammonium CH$NAME: benzyl-dimethyl-tetradecylazanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA410603B085PM.txt b/UFZ/MSBNK-UFZ-WANA410603B085PM.txt index bdd814c756f..2faeb037198 100644 --- a/UFZ/MSBNK-UFZ-WANA410603B085PM.txt +++ b/UFZ/MSBNK-UFZ-WANA410603B085PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzyldimethyltetradecylammonium CH$NAME: benzyl-dimethyl-tetradecylazanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA410605070APM.txt b/UFZ/MSBNK-UFZ-WANA410605070APM.txt index aa9a8947238..7b10eb8bcaf 100644 --- a/UFZ/MSBNK-UFZ-WANA410605070APM.txt +++ b/UFZ/MSBNK-UFZ-WANA410605070APM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzyldimethyltetradecylammonium CH$NAME: benzyl-dimethyl-tetradecylazanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4106213166PM.txt b/UFZ/MSBNK-UFZ-WANA4106213166PM.txt index de09559625f..2f171f11bc7 100644 --- a/UFZ/MSBNK-UFZ-WANA4106213166PM.txt +++ b/UFZ/MSBNK-UFZ-WANA4106213166PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzyldimethyltetradecylammonium CH$NAME: benzyl-dimethyl-tetradecylazanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4106237762PM.txt b/UFZ/MSBNK-UFZ-WANA4106237762PM.txt index 2c97fa0d2e4..4aabc971698 100644 --- a/UFZ/MSBNK-UFZ-WANA4106237762PM.txt +++ b/UFZ/MSBNK-UFZ-WANA4106237762PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzyldimethyltetradecylammonium CH$NAME: benzyl-dimethyl-tetradecylazanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA410625AF82PM.txt b/UFZ/MSBNK-UFZ-WANA410625AF82PM.txt index a45b1aa6da2..82cd7a28552 100644 --- a/UFZ/MSBNK-UFZ-WANA410625AF82PM.txt +++ b/UFZ/MSBNK-UFZ-WANA410625AF82PM.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Benzyldimethyltetradecylammonium CH$NAME: benzyl-dimethyl-tetradecylazanium CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA410701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA410701AD6CPH.txt index 6f8e9e81116..fb3c6b8261d 100644 --- a/UFZ/MSBNK-UFZ-WANA410701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA410701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N,N-Dimethyltetradecylamine-N-oxide CH$NAME: 1-Tetradecanamine, N,N-dimethyl-, N-oxide CH$NAME: N,N-dimethyltetradecan-1-amine oxide diff --git a/UFZ/MSBNK-UFZ-WANA410703B085PH.txt b/UFZ/MSBNK-UFZ-WANA410703B085PH.txt index 162ee58b7cf..29c5337d743 100644 --- a/UFZ/MSBNK-UFZ-WANA410703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA410703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N,N-Dimethyltetradecylamine-N-oxide CH$NAME: 1-Tetradecanamine, N,N-dimethyl-, N-oxide CH$NAME: N,N-dimethyltetradecan-1-amine oxide diff --git a/UFZ/MSBNK-UFZ-WANA410705070APH.txt b/UFZ/MSBNK-UFZ-WANA410705070APH.txt index ba2a1d3d509..29a55a90f2c 100644 --- a/UFZ/MSBNK-UFZ-WANA410705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA410705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N,N-Dimethyltetradecylamine-N-oxide CH$NAME: 1-Tetradecanamine, N,N-dimethyl-, N-oxide CH$NAME: N,N-dimethyltetradecan-1-amine oxide diff --git a/UFZ/MSBNK-UFZ-WANA410711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA410711C9CFPH.txt index a413998cafa..1bde4f3f286 100644 --- a/UFZ/MSBNK-UFZ-WANA410711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA410711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N,N-Dimethyltetradecylamine-N-oxide CH$NAME: 1-Tetradecanamine, N,N-dimethyl-, N-oxide CH$NAME: N,N-dimethyltetradecan-1-amine oxide diff --git a/UFZ/MSBNK-UFZ-WANA410713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA410713D9F1PH.txt index 50d238d5f2f..61d0e4c08a7 100644 --- a/UFZ/MSBNK-UFZ-WANA410713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA410713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N,N-Dimethyltetradecylamine-N-oxide CH$NAME: 1-Tetradecanamine, N,N-dimethyl-, N-oxide CH$NAME: N,N-dimethyltetradecan-1-amine oxide diff --git a/UFZ/MSBNK-UFZ-WANA4107155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4107155BE0PH.txt index e32991abe14..1b896867c98 100644 --- a/UFZ/MSBNK-UFZ-WANA4107155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4107155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: N,N-Dimethyltetradecylamine-N-oxide CH$NAME: 1-Tetradecanamine, N,N-dimethyl-, N-oxide CH$NAME: N,N-dimethyltetradecan-1-amine oxide diff --git a/UFZ/MSBNK-UFZ-WANA411211C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA411211C9CFPH.txt index 93e6a6c3d8a..ab23fa7540b 100644 --- a/UFZ/MSBNK-UFZ-WANA411211C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA411211C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-tert-Butylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H15NO2S diff --git a/UFZ/MSBNK-UFZ-WANA411213D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA411213D9F1PH.txt index eefd393280d..4bd525964fb 100644 --- a/UFZ/MSBNK-UFZ-WANA411213D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411213D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-tert-Butylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H15NO2S diff --git a/UFZ/MSBNK-UFZ-WANA4112155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4112155BE0PH.txt index 7c4d2e37861..79cc742502e 100644 --- a/UFZ/MSBNK-UFZ-WANA4112155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4112155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-tert-Butylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H15NO2S diff --git a/UFZ/MSBNK-UFZ-WANA4112213166PH.txt b/UFZ/MSBNK-UFZ-WANA4112213166PH.txt index e2b2629b8fb..d8f23641214 100644 --- a/UFZ/MSBNK-UFZ-WANA4112213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4112213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-tert-Butylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H15NO2S diff --git a/UFZ/MSBNK-UFZ-WANA4112237762PH.txt b/UFZ/MSBNK-UFZ-WANA4112237762PH.txt index b634b58faf1..d5a2fe3777d 100644 --- a/UFZ/MSBNK-UFZ-WANA4112237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4112237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-tert-Butylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H15NO2S diff --git a/UFZ/MSBNK-UFZ-WANA411225AF82PH.txt b/UFZ/MSBNK-UFZ-WANA411225AF82PH.txt index 8468a84ce90..48e642290fa 100644 --- a/UFZ/MSBNK-UFZ-WANA411225AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411225AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-tert-Butylbenzenesulfonamide CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C10H15NO2S diff --git a/UFZ/MSBNK-UFZ-WANA411301AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA411301AD6CPH.txt index bf82dc16949..80e45dfb735 100644 --- a/UFZ/MSBNK-UFZ-WANA411301AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA411301AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Piperine CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411303B085PH.txt b/UFZ/MSBNK-UFZ-WANA411303B085PH.txt index b7e5f4a0325..8d63c467e66 100644 --- a/UFZ/MSBNK-UFZ-WANA411303B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411303B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Piperine CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411305070APH.txt b/UFZ/MSBNK-UFZ-WANA411305070APH.txt index 190c17cc280..8e6a0407d18 100644 --- a/UFZ/MSBNK-UFZ-WANA411305070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA411305070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Piperine CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411311C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA411311C9CFPH.txt index d7ced743ae9..5008b84f434 100644 --- a/UFZ/MSBNK-UFZ-WANA411311C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA411311C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Piperine CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411313D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA411313D9F1PH.txt index 3f22aa5f90c..f3a93903be2 100644 --- a/UFZ/MSBNK-UFZ-WANA411313D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411313D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Piperine CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4113155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4113155BE0PH.txt index 940b5768c98..5d2882d18db 100644 --- a/UFZ/MSBNK-UFZ-WANA4113155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4113155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Piperine CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4113213166PH.txt b/UFZ/MSBNK-UFZ-WANA4113213166PH.txt index 283757ad127..dc72ced79ff 100644 --- a/UFZ/MSBNK-UFZ-WANA4113213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4113213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Piperine CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4113237762PH.txt b/UFZ/MSBNK-UFZ-WANA4113237762PH.txt index 4f0da884118..d377ca23049 100644 --- a/UFZ/MSBNK-UFZ-WANA4113237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4113237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Piperine CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411325AF82PH.txt b/UFZ/MSBNK-UFZ-WANA411325AF82PH.txt index a852183289d..9df2624a857 100644 --- a/UFZ/MSBNK-UFZ-WANA411325AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411325AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Piperine CH$NAME: (2E,4E)-5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411401AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA411401AD6CPH.txt index 52d44585769..de1782b6c44 100644 --- a/UFZ/MSBNK-UFZ-WANA411401AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA411401AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Hydroxycoumarin CH$NAME: 4-hydroxychromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411403B085PH.txt b/UFZ/MSBNK-UFZ-WANA411403B085PH.txt index 600afbeb399..943f7e05e9d 100644 --- a/UFZ/MSBNK-UFZ-WANA411403B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411403B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Hydroxycoumarin CH$NAME: 4-hydroxychromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411405070APH.txt b/UFZ/MSBNK-UFZ-WANA411405070APH.txt index 7631bb9b93c..9ce3bae7c0a 100644 --- a/UFZ/MSBNK-UFZ-WANA411405070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA411405070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Hydroxycoumarin CH$NAME: 4-hydroxychromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411411C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA411411C9CFPH.txt index 2e74e943b4a..3a8bc4b8ea0 100644 --- a/UFZ/MSBNK-UFZ-WANA411411C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA411411C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Hydroxycoumarin CH$NAME: 4-hydroxychromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411413D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA411413D9F1PH.txt index e628f5181a1..5ec848e033c 100644 --- a/UFZ/MSBNK-UFZ-WANA411413D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411413D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Hydroxycoumarin CH$NAME: 4-hydroxychromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4114155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4114155BE0PH.txt index 5d3216f9625..785fd2b6a1d 100644 --- a/UFZ/MSBNK-UFZ-WANA4114155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4114155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Hydroxycoumarin CH$NAME: 4-hydroxychromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4114213166PH.txt b/UFZ/MSBNK-UFZ-WANA4114213166PH.txt index 105f2282aca..9d671f7a6a5 100644 --- a/UFZ/MSBNK-UFZ-WANA4114213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4114213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Hydroxycoumarin CH$NAME: 4-hydroxychromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4114237762PH.txt b/UFZ/MSBNK-UFZ-WANA4114237762PH.txt index 7fc0ff0d672..599a1ff0c0b 100644 --- a/UFZ/MSBNK-UFZ-WANA4114237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4114237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Hydroxycoumarin CH$NAME: 4-hydroxychromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411425AF82PH.txt b/UFZ/MSBNK-UFZ-WANA411425AF82PH.txt index 4896a53df90..f89f0b12662 100644 --- a/UFZ/MSBNK-UFZ-WANA411425AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411425AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: 4-Hydroxycoumarin CH$NAME: 4-hydroxychromen-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411501AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA411501AD6CPH.txt index df93c16cc67..db80820b7bb 100644 --- a/UFZ/MSBNK-UFZ-WANA411501AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA411501AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: DINCH CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411503B085PH.txt b/UFZ/MSBNK-UFZ-WANA411503B085PH.txt index 0c8cae27094..4ab5f18c888 100644 --- a/UFZ/MSBNK-UFZ-WANA411503B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411503B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: DINCH CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411505070APH.txt b/UFZ/MSBNK-UFZ-WANA411505070APH.txt index 43fc695139c..ff4eb04ff9e 100644 --- a/UFZ/MSBNK-UFZ-WANA411505070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA411505070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: DINCH CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411511C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA411511C9CFPH.txt index 6e885f18ece..c5014d85043 100644 --- a/UFZ/MSBNK-UFZ-WANA411511C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA411511C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: DINCH CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411513D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA411513D9F1PH.txt index 158c5e37129..7aa81243cf9 100644 --- a/UFZ/MSBNK-UFZ-WANA411513D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411513D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: DINCH CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4115155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4115155BE0PH.txt index 5ca6e0a8b25..cc8d9110cd8 100644 --- a/UFZ/MSBNK-UFZ-WANA4115155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4115155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: DINCH CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4115213166PH.txt b/UFZ/MSBNK-UFZ-WANA4115213166PH.txt index f4a169b9b90..bf6ada17699 100644 --- a/UFZ/MSBNK-UFZ-WANA4115213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4115213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: DINCH CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA4115237762PH.txt b/UFZ/MSBNK-UFZ-WANA4115237762PH.txt index a7ddf36faa0..8494e451933 100644 --- a/UFZ/MSBNK-UFZ-WANA4115237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4115237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: DINCH CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411525AF82PH.txt b/UFZ/MSBNK-UFZ-WANA411525AF82PH.txt index a5a9dccce5f..7b9b6e8b691 100644 --- a/UFZ/MSBNK-UFZ-WANA411525AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411525AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: DINCH CH$NAME: bis(7-methyloctyl) cyclohexane-1,2-dicarboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard diff --git a/UFZ/MSBNK-UFZ-WANA411701AD6CPH.txt b/UFZ/MSBNK-UFZ-WANA411701AD6CPH.txt index f47f4e824c7..1f3018df6bd 100644 --- a/UFZ/MSBNK-UFZ-WANA411701AD6CPH.txt +++ b/UFZ/MSBNK-UFZ-WANA411701AD6CPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H7N diff --git a/UFZ/MSBNK-UFZ-WANA411703B085PH.txt b/UFZ/MSBNK-UFZ-WANA411703B085PH.txt index 4d8be02f2e7..dd48fd92f2b 100644 --- a/UFZ/MSBNK-UFZ-WANA411703B085PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411703B085PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H7N diff --git a/UFZ/MSBNK-UFZ-WANA411705070APH.txt b/UFZ/MSBNK-UFZ-WANA411705070APH.txt index a8e95a1865b..688c0c70bde 100644 --- a/UFZ/MSBNK-UFZ-WANA411705070APH.txt +++ b/UFZ/MSBNK-UFZ-WANA411705070APH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H7N diff --git a/UFZ/MSBNK-UFZ-WANA411711C9CFPH.txt b/UFZ/MSBNK-UFZ-WANA411711C9CFPH.txt index 59505b7a69b..d670125dc52 100644 --- a/UFZ/MSBNK-UFZ-WANA411711C9CFPH.txt +++ b/UFZ/MSBNK-UFZ-WANA411711C9CFPH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H7N diff --git a/UFZ/MSBNK-UFZ-WANA411713D9F1PH.txt b/UFZ/MSBNK-UFZ-WANA411713D9F1PH.txt index a853cb3389d..7a7376f0869 100644 --- a/UFZ/MSBNK-UFZ-WANA411713D9F1PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411713D9F1PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H7N diff --git a/UFZ/MSBNK-UFZ-WANA4117155BE0PH.txt b/UFZ/MSBNK-UFZ-WANA4117155BE0PH.txt index 318bbb82a2f..81026528b3a 100644 --- a/UFZ/MSBNK-UFZ-WANA4117155BE0PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4117155BE0PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.12 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H7N diff --git a/UFZ/MSBNK-UFZ-WANA4117213166PH.txt b/UFZ/MSBNK-UFZ-WANA4117213166PH.txt index 65fa8f3089e..e16f6435df6 100644 --- a/UFZ/MSBNK-UFZ-WANA4117213166PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4117213166PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H7N diff --git a/UFZ/MSBNK-UFZ-WANA4117237762PH.txt b/UFZ/MSBNK-UFZ-WANA4117237762PH.txt index 10ae1ffa59b..cd19fbf7674 100644 --- a/UFZ/MSBNK-UFZ-WANA4117237762PH.txt +++ b/UFZ/MSBNK-UFZ-WANA4117237762PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H7N diff --git a/UFZ/MSBNK-UFZ-WANA411725AF82PH.txt b/UFZ/MSBNK-UFZ-WANA411725AF82PH.txt index 12c35b77305..330d19aebda 100644 --- a/UFZ/MSBNK-UFZ-WANA411725AF82PH.txt +++ b/UFZ/MSBNK-UFZ-WANA411725AF82PH.txt @@ -4,6 +4,7 @@ DATE: 2023.08.13 AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany LICENSE: CC0 COPYRIGHT: Copyright (C) 2023 +COMMENT: CONFIDENCE Reference Standard (Level 1) CH$NAME: Quinoline CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C9H7N From ea66327990da5ab957a45179505e262b9568a884 Mon Sep 17 00:00:00 2001 From: Tobias Schulze Date: Sun, 13 Aug 2023 10:06:15 +0200 Subject: [PATCH 17/24] Remove the pM records until validator can handle formulas of charged compounds correctly. --- UFZ/MSBNK-UFZ-WANA029201AD6CPM.txt | 47 ------------- UFZ/MSBNK-UFZ-WANA029203B085PM.txt | 49 ------------- UFZ/MSBNK-UFZ-WANA029205070APM.txt | 53 -------------- UFZ/MSBNK-UFZ-WANA029211C9CFPM.txt | 71 ------------------- UFZ/MSBNK-UFZ-WANA029213D9F1PM.txt | 89 ------------------------ UFZ/MSBNK-UFZ-WANA0292155BE0PM.txt | 83 ---------------------- UFZ/MSBNK-UFZ-WANA0292213166PM.txt | 107 ----------------------------- UFZ/MSBNK-UFZ-WANA0292237762PM.txt | 101 --------------------------- UFZ/MSBNK-UFZ-WANA029225AF82PM.txt | 91 ------------------------ UFZ/MSBNK-UFZ-WANA029401AD6CPM.txt | 48 ------------- UFZ/MSBNK-UFZ-WANA029403B085PM.txt | 52 -------------- UFZ/MSBNK-UFZ-WANA029405070APM.txt | 52 -------------- UFZ/MSBNK-UFZ-WANA0294213166PM.txt | 58 ---------------- UFZ/MSBNK-UFZ-WANA0294237762PM.txt | 64 ----------------- UFZ/MSBNK-UFZ-WANA029425AF82PM.txt | 64 ----------------- UFZ/MSBNK-UFZ-WANA029501AD6CPM.txt | 50 -------------- UFZ/MSBNK-UFZ-WANA029503B085PM.txt | 48 ------------- UFZ/MSBNK-UFZ-WANA029505070APM.txt | 54 --------------- UFZ/MSBNK-UFZ-WANA0295213166PM.txt | 60 ---------------- UFZ/MSBNK-UFZ-WANA0295237762PM.txt | 60 ---------------- UFZ/MSBNK-UFZ-WANA029525AF82PM.txt | 62 ----------------- UFZ/MSBNK-UFZ-WANA030501AD6CPM.txt | 47 ------------- UFZ/MSBNK-UFZ-WANA030503B085PM.txt | 47 ------------- UFZ/MSBNK-UFZ-WANA030505070APM.txt | 49 ------------- UFZ/MSBNK-UFZ-WANA030511C9CFPM.txt | 53 -------------- UFZ/MSBNK-UFZ-WANA030513D9F1PM.txt | 59 ---------------- UFZ/MSBNK-UFZ-WANA0305155BE0PM.txt | 59 ---------------- UFZ/MSBNK-UFZ-WANA0305213166PM.txt | 55 --------------- UFZ/MSBNK-UFZ-WANA0305237762PM.txt | 53 -------------- UFZ/MSBNK-UFZ-WANA030525AF82PM.txt | 51 -------------- UFZ/MSBNK-UFZ-WANA031001AD6CPM.txt | 49 ------------- UFZ/MSBNK-UFZ-WANA031003B085PM.txt | 53 -------------- UFZ/MSBNK-UFZ-WANA031005070APM.txt | 53 -------------- UFZ/MSBNK-UFZ-WANA0310213166PM.txt | 59 ---------------- UFZ/MSBNK-UFZ-WANA0310237762PM.txt | 65 ------------------ UFZ/MSBNK-UFZ-WANA031025AF82PM.txt | 65 ------------------ UFZ/MSBNK-UFZ-WANA040103B085PM.txt | 48 ------------- UFZ/MSBNK-UFZ-WANA040105070APM.txt | 52 -------------- UFZ/MSBNK-UFZ-WANA050011C9CFPM.txt | 69 ------------------- UFZ/MSBNK-UFZ-WANA050013D9F1PM.txt | 79 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mode 100644 index cec6ec5aead..00000000000 --- a/UFZ/MSBNK-UFZ-WANA029201AD6CPM.txt +++ /dev/null @@ -1,47 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA029201AD6CPM -RECORD_TITLE: Benzethonium; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Benzethonium -CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C27H42NO2 -CH$EXACT_MASS: 412.321006004091 -CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1 -CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 -CH$LINK: CAS 498-77-1 -CH$LINK: CHEBI 94725 -CH$LINK: PUBCHEM CID:2335 -CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 2245 -CH$LINK: COMPTOX DTXSID5046984 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 11.385 min -MS$FOCUSED_ION: BASE_PEAK 412.3219 -MS$FOCUSED_ION: PRECURSOR_M/Z 412.321 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 8814041 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-03di-0000900000-dbcbefdebbe4be9fdb50 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 412.3208 C27H42NO2+ 1 412.321 -0.53 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. - 412.3208 4248326 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA029203B085PM.txt b/UFZ/MSBNK-UFZ-WANA029203B085PM.txt deleted file mode 100644 index bf3f9987909..00000000000 --- a/UFZ/MSBNK-UFZ-WANA029203B085PM.txt +++ /dev/null @@ -1,49 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA029203B085PM -RECORD_TITLE: Benzethonium; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Benzethonium -CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C27H42NO2 -CH$EXACT_MASS: 412.321006004091 -CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1 -CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 -CH$LINK: CAS 498-77-1 -CH$LINK: CHEBI 94725 -CH$LINK: PUBCHEM CID:2335 -CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 2245 -CH$LINK: COMPTOX DTXSID5046984 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 11.385 min -MS$FOCUSED_ION: BASE_PEAK 412.3219 -MS$FOCUSED_ION: PRECURSOR_M/Z 412.321 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 8814041 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-03di-0000900000-8af4e9984a2771072fc7 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 72.0804 C4H10N+ 1 72.0808 -4.81 - 412.3208 C27H42NO2+ 1 412.321 -0.46 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. - 72.0804 32438.7 3 - 412.3208 8443572 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA029205070APM.txt b/UFZ/MSBNK-UFZ-WANA029205070APM.txt deleted file mode 100644 index 9f4cb1b5ece..00000000000 --- a/UFZ/MSBNK-UFZ-WANA029205070APM.txt +++ /dev/null @@ -1,53 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA029205070APM -RECORD_TITLE: Benzethonium; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Benzethonium -CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C27H42NO2 -CH$EXACT_MASS: 412.321006004091 -CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1 -CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 -CH$LINK: CAS 498-77-1 -CH$LINK: CHEBI 94725 -CH$LINK: PUBCHEM CID:2335 -CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 2245 -CH$LINK: COMPTOX DTXSID5046984 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 11.385 min -MS$FOCUSED_ION: BASE_PEAK 412.3219 -MS$FOCUSED_ION: PRECURSOR_M/Z 412.321 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 8814041 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-03di-1001900000-ef5acba867ee2184bc9c -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 72.0805 C4H10N+ 1 72.0808 -4.38 - 300.1957 C19H26NO2+ 1 300.1958 -0.25 - 320.2579 C20H34NO2+ 1 320.2584 -1.47 - 412.3209 C27H42NO2+ 1 412.321 -0.16 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. - 72.0805 2824077.2 217 - 300.1957 433425.7 33 - 320.2579 1049459 80 - 412.3209 13000758 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA029211C9CFPM.txt b/UFZ/MSBNK-UFZ-WANA029211C9CFPM.txt deleted file mode 100644 index 888aee5b28c..00000000000 --- a/UFZ/MSBNK-UFZ-WANA029211C9CFPM.txt +++ /dev/null @@ -1,71 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA029211C9CFPM -RECORD_TITLE: Benzethonium; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Benzethonium -CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C27H42NO2 -CH$EXACT_MASS: 412.321006004091 -CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1 -CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 -CH$LINK: CAS 498-77-1 -CH$LINK: CHEBI 94725 -CH$LINK: PUBCHEM CID:2335 -CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 2245 -CH$LINK: COMPTOX DTXSID5046984 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 11.407 min -MS$FOCUSED_ION: BASE_PEAK 412.322 -MS$FOCUSED_ION: PRECURSOR_M/Z 412.321 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 67167928 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-00di-9004300000-c87ed66e79ac14ac3363 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 70.0649 C4H8N+ 1 70.0651 -3.33 - 72.0805 C4H10N+ 1 72.0808 -3.36 - 91.0541 C7H7+ 1 91.0542 -1.8 - 105.0696 C8H9+ 1 105.0699 -2.16 - 116.107 C6H14NO+ 1 116.107 -0.17 - 134.0962 C9H12N+ 1 134.0964 -1.48 - 136.112 C9H14N+ 1 136.1121 -0.56 - 208.1331 C12H18NO2+ 1 208.1332 -0.42 - 233.19 C16H25O+ 1 233.19 0.2 - 277.216 C18H29O2+ 1 277.2162 -0.59 - 300.1958 C19H26NO2+ 1 300.1958 -0.15 - 320.2584 C20H34NO2+ 1 320.2584 0 - 412.3206 C27H42NO2+ 1 412.321 -0.89 -PK$NUM_PEAK: 13 -PK$PEAK: m/z int. rel.int. - 70.0649 26450.4 2 - 72.0805 12536864 999 - 91.0541 6441315.5 513 - 105.0696 29019.6 2 - 116.107 369739.9 29 - 134.0962 31905.6 2 - 136.112 31627 2 - 208.1331 55271.2 4 - 233.19 107378.5 8 - 277.216 61129.4 4 - 300.1958 1452328 115 - 320.2584 7104954 566 - 412.3206 7172186.5 571 -// diff --git a/UFZ/MSBNK-UFZ-WANA029213D9F1PM.txt b/UFZ/MSBNK-UFZ-WANA029213D9F1PM.txt deleted file mode 100644 index 377741920ee..00000000000 --- a/UFZ/MSBNK-UFZ-WANA029213D9F1PM.txt +++ /dev/null @@ -1,89 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA029213D9F1PM -RECORD_TITLE: Benzethonium; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Benzethonium -CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C27H42NO2 -CH$EXACT_MASS: 412.321006004091 -CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1 -CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 -CH$LINK: CAS 498-77-1 -CH$LINK: CHEBI 94725 -CH$LINK: PUBCHEM CID:2335 -CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 2245 -CH$LINK: COMPTOX DTXSID5046984 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 11.407 min -MS$FOCUSED_ION: BASE_PEAK 412.322 -MS$FOCUSED_ION: PRECURSOR_M/Z 412.321 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 67167928 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-00dl-9002000000-4c98858d1bbb9488a100 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 70.065 C4H8N+ 1 70.0651 -2.13 - 72.0805 C4H10N+ 1 72.0808 -3.36 - 84.0804 C5H10N+ 1 84.0808 -4.45 - 86.0599 C4H8NO+ 1 86.06 -1.17 - 88.0757 C4H10NO+ 1 88.0757 0.21 - 91.0541 C7H7+ 1 91.0542 -1.88 - 100.0755 C5H10NO+ 1 100.0757 -2.23 - 105.0699 C8H9+ 1 105.0699 -0.13 - 114.0914 C6H12NO+ 1 114.0913 0.13 - 116.1069 C6H14NO+ 1 116.107 -0.76 - 118.0776 C9H10+ 1 118.0777 -0.7 - 121.0649 C8H9O+ 1 121.0648 1.06 - 135.0805 C9H11O+ 1 135.0804 0.59 - 136.1119 C9H14N+ 1 136.1121 -1.01 - 149.0957 C10H13O+ 1 149.0961 -2.6 - 177.1271 C12H17O+ 1 177.1274 -1.55 - 208.1332 C12H18NO2+ 1 208.1332 0.02 - 219.1736 C15H23O+ 1 219.1743 -3.58 - 233.1899 C16H25O+ 1 233.19 -0.59 - 300.1956 C19H26NO2+ 1 300.1958 -0.56 - 320.2584 C20H34NO2+ 1 320.2584 -0.09 - 412.3211 C27H42NO2+ 1 412.321 0.22 -PK$NUM_PEAK: 22 -PK$PEAK: m/z int. rel.int. - 70.065 85261.9 5 - 72.0805 13833256 832 - 84.0804 67758.5 4 - 86.0599 68512 4 - 88.0757 92072.3 5 - 91.0541 16595331 999 - 100.0755 55775.9 3 - 105.0699 62776.1 3 - 114.0914 57458.2 3 - 116.1069 479748.9 28 - 118.0776 47327.4 2 - 121.0649 87081.9 5 - 135.0805 72340.7 4 - 136.1119 44023 2 - 149.0957 104206.7 6 - 177.1271 63111.3 3 - 208.1332 277836.8 16 - 219.1736 54384.3 3 - 233.1899 347645.5 20 - 300.1956 479144.5 28 - 320.2584 7139105.5 429 - 412.3211 655569.9 39 -// diff --git a/UFZ/MSBNK-UFZ-WANA0292155BE0PM.txt b/UFZ/MSBNK-UFZ-WANA0292155BE0PM.txt deleted file mode 100644 index 263e35befb1..00000000000 --- a/UFZ/MSBNK-UFZ-WANA0292155BE0PM.txt +++ /dev/null @@ -1,83 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA0292155BE0PM -RECORD_TITLE: Benzethonium; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Benzethonium -CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C27H42NO2 -CH$EXACT_MASS: 412.321006004091 -CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1 -CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 -CH$LINK: CAS 498-77-1 -CH$LINK: CHEBI 94725 -CH$LINK: PUBCHEM CID:2335 -CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 2245 -CH$LINK: COMPTOX DTXSID5046984 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 11.407 min -MS$FOCUSED_ION: BASE_PEAK 412.322 -MS$FOCUSED_ION: PRECURSOR_M/Z 412.321 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 67167928 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-006x-9000000000-c60c7694d6ed63d77d7b -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 70.0649 C4H8N+ 1 70.0651 -3.22 - 72.0805 C4H10N+ 1 72.0808 -3.78 - 84.0807 C5H10N+ 1 84.0808 -1 - 86.0598 C4H8NO+ 1 86.06 -2.32 - 88.0756 C4H10NO+ 1 88.0757 -1.09 - 91.054 C7H7+ 1 91.0542 -2.3 - 100.0756 C5H10NO+ 1 100.0757 -1.24 - 105.07 C8H9+ 1 105.0699 1.47 - 114.0911 C6H12NO+ 1 114.0913 -2.34 - 116.1068 C6H14NO+ 1 116.107 -1.48 - 118.0777 C9H10+ 1 118.0777 -0.19 - 121.0647 C8H9O+ 1 121.0648 -0.9 - 134.0961 C9H12N+ 1 134.0964 -2.16 - 135.0805 C9H11O+ 1 135.0804 0.25 - 149.0956 C10H13O+ 1 149.0961 -3.01 - 177.1269 C12H17O+ 1 177.1274 -2.93 - 208.1332 C12H18NO2+ 1 208.1332 -0.2 - 233.1901 C16H25O+ 1 233.19 0.26 - 320.2583 C20H34NO2+ 1 320.2584 -0.48 -PK$NUM_PEAK: 19 -PK$PEAK: m/z int. rel.int. - 70.0649 85224.5 5 - 72.0805 7005533 490 - 84.0807 45293.3 3 - 86.0598 92571.3 6 - 88.0756 69581.5 4 - 91.054 14256365 999 - 100.0756 65085.2 4 - 105.07 47388.8 3 - 114.0911 70942.2 4 - 116.1068 181218.8 12 - 118.0777 146026.1 10 - 121.0647 90818.7 6 - 134.0961 80008.2 5 - 135.0805 162402.6 11 - 149.0956 120007.4 8 - 177.1269 44504 3 - 208.1332 145138.5 10 - 233.1901 246874.2 17 - 320.2583 1457330.9 102 -// diff --git a/UFZ/MSBNK-UFZ-WANA0292213166PM.txt b/UFZ/MSBNK-UFZ-WANA0292213166PM.txt deleted file mode 100644 index 99e9dc6a02e..00000000000 --- a/UFZ/MSBNK-UFZ-WANA0292213166PM.txt +++ /dev/null @@ -1,107 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA0292213166PM -RECORD_TITLE: Benzethonium; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Benzethonium -CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C27H42NO2 -CH$EXACT_MASS: 412.321006004091 -CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1 -CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 -CH$LINK: CAS 498-77-1 -CH$LINK: CHEBI 94725 -CH$LINK: PUBCHEM CID:2335 -CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 2245 -CH$LINK: COMPTOX DTXSID5046984 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 11.416 min -MS$FOCUSED_ION: BASE_PEAK 412.3211 -MS$FOCUSED_ION: PRECURSOR_M/Z 412.321 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 77682624 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-0006-9000000000-7144579dc24ae7258da1 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 57.0696 C4H9+ 1 57.0699 -4.11 - 58.0649 C3H8N+ 1 58.0651 -4.18 - 69.0697 C5H9+ 1 69.0699 -2.05 - 70.065 C4H8N+ 1 70.0651 -1.25 - 72.0807 C4H10N+ 1 72.0808 -1.5 - 84.0808 C5H10N+ 1 84.0808 -0.06 - 85.0886 C5H11N+ 1 85.0886 -0.51 - 86.06 C4H8NO+ 1 86.06 -0.14 - 87.0678 C4H9NO+ 1 87.0679 -1.01 - 88.0758 C4H10NO+ 1 88.0757 0.81 - 90.0465 C7H6+ 1 90.0464 0.7 - 91.0542 C7H7+ 1 91.0542 -0.18 - 93.07 C7H9+ 1 93.0699 0.84 - 100.0755 C5H10NO+ 1 100.0757 -1.83 - 105.07 C8H9+ 1 105.0699 1.49 - 107.0488 C7H7O+ 1 107.0491 -2.73 - 107.0855 C8H11+ 1 107.0855 -0.53 - 109.065 C7H9O+ 1 109.0648 1.99 - 114.0915 C6H12NO+ 1 114.0913 1.25 - 116.1069 C6H14NO+ 1 116.107 -0.5 - 118.0777 C9H10+ 1 118.0777 -0.06 - 119.0856 C9H11+ 1 119.0855 0.71 - 121.0648 C8H9O+ 1 121.0648 0.09 - 134.0964 C9H12N+ 1 134.0964 -0.02 - 135.0804 C9H11O+ 1 135.0804 -0.42 - 135.1166 C10H15+ 1 135.1168 -1.62 - 149.0958 C10H13O+ 1 149.0961 -1.71 - 204.1387 C13H18NO+ 1 204.1383 2.02 - 208.1336 C12H18NO2+ 1 208.1332 1.8 - 233.1901 C16H25O+ 1 233.19 0.55 - 320.2584 C20H34NO2+ 1 320.2584 0.03 -PK$NUM_PEAK: 31 -PK$PEAK: m/z int. rel.int. - 57.0696 2146167 103 - 58.0649 1231816.4 59 - 69.0697 53117.2 2 - 70.065 228941.8 11 - 72.0807 7335680 352 - 84.0808 185638.6 8 - 85.0886 102821.8 4 - 86.06 191652.3 9 - 87.0678 130730.6 6 - 88.0758 58705.8 2 - 90.0465 32711.5 1 - 91.0542 20767506 999 - 93.07 78726.9 3 - 100.0755 68544.7 3 - 105.07 144748.6 6 - 107.0488 41197.1 1 - 107.0855 114648.8 5 - 109.065 51986.2 2 - 114.0915 70467.7 3 - 116.1069 135889.6 6 - 118.0777 540447.3 25 - 119.0856 63288.6 3 - 121.0648 163961.6 7 - 134.0964 133564.6 6 - 135.0804 299169.1 14 - 135.1166 95660.3 4 - 149.0958 129593.9 6 - 204.1387 47759.9 2 - 208.1336 42029.7 2 - 233.1901 112446.1 5 - 320.2584 274365.4 13 -// diff --git a/UFZ/MSBNK-UFZ-WANA0292237762PM.txt b/UFZ/MSBNK-UFZ-WANA0292237762PM.txt deleted file mode 100644 index 77059c335b3..00000000000 --- a/UFZ/MSBNK-UFZ-WANA0292237762PM.txt +++ /dev/null @@ -1,101 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA0292237762PM -RECORD_TITLE: Benzethonium; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Benzethonium -CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C27H42NO2 -CH$EXACT_MASS: 412.321006004091 -CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1 -CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 -CH$LINK: CAS 498-77-1 -CH$LINK: CHEBI 94725 -CH$LINK: PUBCHEM CID:2335 -CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 2245 -CH$LINK: COMPTOX DTXSID5046984 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 11.416 min -MS$FOCUSED_ION: BASE_PEAK 412.3211 -MS$FOCUSED_ION: PRECURSOR_M/Z 412.321 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 77682624 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-0006-9000000000-81cfc44c11f5c508a874 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 57.0696 C4H9+ 1 57.0699 -4.37 - 58.0649 C3H8N+ 1 58.0651 -4.25 - 65.0385 C5H5+ 1 65.0386 -1.37 - 69.0697 C5H9+ 1 69.0699 -2.61 - 70.065 C4H8N+ 1 70.0651 -1.47 - 72.0807 C4H10N+ 1 72.0808 -1.71 - 84.0808 C5H10N+ 1 84.0808 0.03 - 85.0885 C5H11N+ 1 85.0886 -0.78 - 86.0601 C4H8NO+ 1 86.06 0.48 - 87.0679 C4H9NO+ 1 87.0679 0.65 - 88.0758 C4H10NO+ 1 88.0757 1.5 - 91.0542 C7H7+ 1 91.0542 -0.43 - 93.0697 C7H9+ 1 93.0699 -2.28 - 100.076 C5H10NO+ 1 100.0757 2.75 - 105.0698 C8H9+ 1 105.0699 -0.83 - 107.0489 C7H7O+ 1 107.0491 -2.02 - 107.0855 C8H11+ 1 107.0855 -0.18 - 109.0643 C7H9O+ 1 109.0648 -4.73 - 114.0912 C6H12NO+ 1 114.0913 -1.56 - 116.1069 C6H14NO+ 1 116.107 -0.5 - 118.0776 C9H10+ 1 118.0777 -0.71 - 119.0853 C9H11+ 1 119.0855 -1.59 - 121.0647 C8H9O+ 1 121.0648 -1.05 - 134.0964 C9H12N+ 1 134.0964 -0.13 - 135.0805 C9H11O+ 1 135.0804 0.14 - 135.1166 C10H15+ 1 135.1168 -1.62 - 149.096 C10H13O+ 1 149.0961 -0.48 - 204.1382 C13H18NO+ 1 204.1383 -0.59 -PK$NUM_PEAK: 28 -PK$PEAK: m/z int. rel.int. - 57.0696 1986071.2 87 - 58.0649 1388656.1 61 - 65.0385 90667.6 4 - 69.0697 39645.7 1 - 70.065 318303 14 - 72.0807 5654340 250 - 84.0808 236933.6 10 - 85.0885 87519.3 3 - 86.0601 209961.6 9 - 87.0679 127171.2 5 - 88.0758 72976.4 3 - 91.0542 22560972 999 - 93.0697 78605.2 3 - 100.076 75828.6 3 - 105.0698 182174.6 8 - 107.0489 89491.1 3 - 107.0855 106637.7 4 - 109.0643 49778.1 2 - 114.0912 49867.7 2 - 116.1069 71120 3 - 118.0776 696368.8 30 - 119.0853 94672.1 4 - 121.0647 189189.6 8 - 134.0964 152990.4 6 - 135.0805 218237 9 - 135.1166 45613.2 2 - 149.096 48342 2 - 204.1382 44455.4 1 -// diff --git a/UFZ/MSBNK-UFZ-WANA029225AF82PM.txt b/UFZ/MSBNK-UFZ-WANA029225AF82PM.txt deleted file mode 100644 index 21e975a20f5..00000000000 --- a/UFZ/MSBNK-UFZ-WANA029225AF82PM.txt +++ /dev/null @@ -1,91 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA029225AF82PM -RECORD_TITLE: Benzethonium; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Benzethonium -CH$NAME: benzyl-dimethyl-[2-[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]ethoxy]ethyl]azanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C27H42NO2 -CH$EXACT_MASS: 412.321006004091 -CH$SMILES: CC(C)(C)CC(C)(C)C1=CC=C(OCCOCC[N+](C)(C)CC2=CC=CC=C2)C=C1 -CH$IUPAC: InChI=1S/C27H42NO2/c1-26(2,3)22-27(4,5)24-13-15-25(16-14-24)30-20-19-29-18-17-28(6,7)21-23-11-9-8-10-12-23/h8-16H,17-22H2,1-7H3/q+1 -CH$LINK: CAS 498-77-1 -CH$LINK: CHEBI 94725 -CH$LINK: PUBCHEM CID:2335 -CH$LINK: INCHIKEY SIYLLGKDQZGJHK-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 2245 -CH$LINK: COMPTOX DTXSID5046984 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-425 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 11.416 min -MS$FOCUSED_ION: BASE_PEAK 412.3211 -MS$FOCUSED_ION: PRECURSOR_M/Z 412.321 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 77682624 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-0006-9000000000-198dfbed1948b38393f9 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 57.0696 C4H9+ 1 57.0699 -4.11 - 58.0649 C3H8N+ 1 58.0651 -3.92 - 65.0384 C5H5+ 1 65.0386 -2.66 - 70.065 C4H8N+ 1 70.0651 -1.8 - 72.0807 C4H10N+ 1 72.0808 -1.39 - 84.0808 C5H10N+ 1 84.0808 0.12 - 85.0884 C5H11N+ 1 85.0886 -1.94 - 86.0602 C4H8NO+ 1 86.06 2.17 - 87.0678 C4H9NO+ 1 87.0679 -0.84 - 88.0761 C4H10NO+ 1 88.0757 4.8 - 90.0464 C7H6+ 1 90.0464 -0.15 - 91.0542 C7H7+ 1 91.0542 -0.18 - 93.0698 C7H9+ 1 93.0699 -1.3 - 105.0698 C8H9+ 1 105.0699 -0.61 - 107.049 C7H7O+ 1 107.0491 -1.52 - 107.0857 C8H11+ 1 107.0855 1.32 - 109.0649 C7H9O+ 1 109.0648 1.08 - 116.1069 C6H14NO+ 1 116.107 -1.03 - 118.0777 C9H10+ 1 118.0777 -0.32 - 119.0853 C9H11+ 1 119.0855 -2.3 - 121.0647 C8H9O+ 1 121.0648 -0.61 - 134.0964 C9H12N+ 1 134.0964 -0.36 - 135.0803 C9H11O+ 1 135.0804 -0.76 -PK$NUM_PEAK: 23 -PK$PEAK: m/z int. rel.int. - 57.0696 1260234.9 74 - 58.0649 1097512.2 65 - 65.0384 159109.9 9 - 70.065 299522.2 17 - 72.0807 3145545.8 186 - 84.0808 257836.4 15 - 85.0884 44659.8 2 - 86.0602 98018 5 - 87.0678 68081.3 4 - 88.0761 34140.9 2 - 90.0464 31217 1 - 91.0542 16822730 999 - 93.0698 61965.2 3 - 105.0698 132627.4 7 - 107.049 86314.5 5 - 107.0857 48973.2 2 - 109.0649 34774.3 2 - 116.1069 54523.7 3 - 118.0777 572540.2 33 - 119.0853 61968.2 3 - 121.0647 110609.3 6 - 134.0964 101669.4 6 - 135.0803 102052.3 6 -// diff --git a/UFZ/MSBNK-UFZ-WANA029401AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA029401AD6CPM.txt deleted file mode 100644 index 8118f8eb33e..00000000000 --- a/UFZ/MSBNK-UFZ-WANA029401AD6CPM.txt +++ /dev/null @@ -1,48 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA029401AD6CPM -RECORD_TITLE: Benzyldimethyldodecylammonium; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Benzyldimethyldodecylammonium -CH$NAME: Benzododecinium -CH$NAME: benzyl-dodecyl-dimethylazanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C21H38N -CH$EXACT_MASS: 304.299876636091 -CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 -CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 -CH$LINK: CAS 5459-84-7 -CH$LINK: CHEBI 135611 -CH$LINK: PUBCHEM CID:8754 -CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 8424 -CH$LINK: COMPTOX DTXSID60872947 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 11.150 min -MS$FOCUSED_ION: BASE_PEAK 304.3004 -MS$FOCUSED_ION: PRECURSOR_M/Z 304.2999 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 120819440 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-0udi-0009000000-0c90def0a0e0cf072bfd -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 304.2997 C21H38N+ 1 304.2999 -0.69 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. - 304.2997 29752662 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA029403B085PM.txt b/UFZ/MSBNK-UFZ-WANA029403B085PM.txt deleted file mode 100644 index 5c67651dd2a..00000000000 --- a/UFZ/MSBNK-UFZ-WANA029403B085PM.txt +++ /dev/null @@ -1,52 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA029403B085PM -RECORD_TITLE: Benzyldimethyldodecylammonium; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Benzyldimethyldodecylammonium -CH$NAME: Benzododecinium -CH$NAME: benzyl-dodecyl-dimethylazanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C21H38N -CH$EXACT_MASS: 304.299876636091 -CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 -CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 -CH$LINK: CAS 5459-84-7 -CH$LINK: CHEBI 135611 -CH$LINK: PUBCHEM CID:8754 -CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 8424 -CH$LINK: COMPTOX DTXSID60872947 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 11.150 min -MS$FOCUSED_ION: BASE_PEAK 304.3004 -MS$FOCUSED_ION: PRECURSOR_M/Z 304.2999 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 120819440 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-0udi-0009000000-c0fef92bbf51ab6272da -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 91.0539 C7H7+ 1 91.0542 -3.93 - 212.2374 C14H30N+ 1 212.2373 0.76 - 304.2996 C21H38N+ 1 304.2999 -0.79 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. - 91.0539 45844.9 1 - 212.2374 50869.9 1 - 304.2996 31285538 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA029405070APM.txt b/UFZ/MSBNK-UFZ-WANA029405070APM.txt deleted file mode 100644 index 8b1927c5ca7..00000000000 --- a/UFZ/MSBNK-UFZ-WANA029405070APM.txt +++ /dev/null @@ -1,52 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA029405070APM -RECORD_TITLE: Benzyldimethyldodecylammonium; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Benzyldimethyldodecylammonium -CH$NAME: Benzododecinium -CH$NAME: benzyl-dodecyl-dimethylazanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C21H38N -CH$EXACT_MASS: 304.299876636091 -CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 -CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 -CH$LINK: CAS 5459-84-7 -CH$LINK: CHEBI 135611 -CH$LINK: PUBCHEM CID:8754 -CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 8424 -CH$LINK: COMPTOX DTXSID60872947 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 11.150 min -MS$FOCUSED_ION: BASE_PEAK 304.3004 -MS$FOCUSED_ION: PRECURSOR_M/Z 304.2999 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 120819440 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-0udi-0009000000-309dabe8364914d965aa -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 91.0541 C7H7+ 1 91.0542 -1.42 - 212.2368 C14H30N+ 1 212.2373 -2.04 - 304.2997 C21H38N+ 1 304.2999 -0.59 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. - 91.0541 1252664.4 54 - 212.2368 2008914.8 87 - 304.2997 23005454 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA0294213166PM.txt b/UFZ/MSBNK-UFZ-WANA0294213166PM.txt deleted file mode 100644 index 17592c7c5a4..00000000000 --- a/UFZ/MSBNK-UFZ-WANA0294213166PM.txt +++ /dev/null @@ -1,58 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA0294213166PM -RECORD_TITLE: Benzyldimethyldodecylammonium; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Benzyldimethyldodecylammonium -CH$NAME: Benzododecinium -CH$NAME: benzyl-dodecyl-dimethylazanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C21H38N -CH$EXACT_MASS: 304.299876636091 -CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 -CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 -CH$LINK: CAS 5459-84-7 -CH$LINK: CHEBI 135611 -CH$LINK: PUBCHEM CID:8754 -CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 8424 -CH$LINK: COMPTOX DTXSID60872947 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 11.189 min -MS$FOCUSED_ION: BASE_PEAK 304.3003 -MS$FOCUSED_ION: PRECURSOR_M/Z 304.2999 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 57930064 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-0006-9000000000-11aacc79341c4038d32d -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 57.0697 C4H9+ 1 57.0699 -2.97 - 58.0649 C3H8N+ 1 58.0651 -3.72 - 71.0853 C5H11+ 1 71.0855 -2.6 - 72.0808 C4H10N+ 1 72.0808 0.09 - 91.0542 C7H7+ 1 91.0542 0.07 - 212.2372 C14H30N+ 1 212.2373 -0.21 -PK$NUM_PEAK: 6 -PK$PEAK: m/z int. rel.int. - 57.0697 98986.9 6 - 58.0649 3246736.8 228 - 71.0853 45665.5 3 - 72.0808 65163.9 4 - 91.0542 14204034 999 - 212.2372 1343707.5 94 -// diff --git a/UFZ/MSBNK-UFZ-WANA0294237762PM.txt b/UFZ/MSBNK-UFZ-WANA0294237762PM.txt deleted file mode 100644 index 0337ab9386a..00000000000 --- a/UFZ/MSBNK-UFZ-WANA0294237762PM.txt +++ /dev/null @@ -1,64 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA0294237762PM -RECORD_TITLE: Benzyldimethyldodecylammonium; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Benzyldimethyldodecylammonium -CH$NAME: Benzododecinium -CH$NAME: benzyl-dodecyl-dimethylazanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C21H38N -CH$EXACT_MASS: 304.299876636091 -CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 -CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 -CH$LINK: CAS 5459-84-7 -CH$LINK: CHEBI 135611 -CH$LINK: PUBCHEM CID:8754 -CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 8424 -CH$LINK: COMPTOX DTXSID60872947 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 11.189 min -MS$FOCUSED_ION: BASE_PEAK 304.3003 -MS$FOCUSED_ION: PRECURSOR_M/Z 304.2999 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 57930064 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-0006-9000000000-c43f6400b43da08a609d -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 57.0697 C4H9+ 1 57.0699 -3.57 - 58.0649 C3H8N+ 1 58.0651 -3.79 - 65.0385 C5H5+ 1 65.0386 -1.72 - 69.0698 C5H9+ 1 69.0699 -1.39 - 71.0729 C4H9N+ 1 71.073 -0.95 - 71.0855 C5H11+ 1 71.0855 -0.67 - 72.0807 C4H10N+ 1 72.0808 -1.39 - 91.0542 C7H7+ 1 91.0542 -0.01 - 212.2371 C14H30N+ 1 212.2373 -0.85 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. - 57.0697 79369 10 - 58.0649 1574615.8 208 - 65.0385 26539.5 3 - 69.0698 13017.7 1 - 71.0729 20898.2 2 - 71.0855 28566.4 3 - 72.0807 45745.6 6 - 91.0542 7539261 999 - 212.2371 289245.1 38 -// diff --git a/UFZ/MSBNK-UFZ-WANA029425AF82PM.txt b/UFZ/MSBNK-UFZ-WANA029425AF82PM.txt deleted file mode 100644 index 2698ed23ca5..00000000000 --- a/UFZ/MSBNK-UFZ-WANA029425AF82PM.txt +++ /dev/null @@ -1,64 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA029425AF82PM -RECORD_TITLE: Benzyldimethyldodecylammonium; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Benzyldimethyldodecylammonium -CH$NAME: Benzododecinium -CH$NAME: benzyl-dodecyl-dimethylazanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C21H38N -CH$EXACT_MASS: 304.299876636091 -CH$SMILES: CCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 -CH$IUPAC: InChI=1S/C21H38N/c1-4-5-6-7-8-9-10-11-12-16-19-22(2,3)20-21-17-14-13-15-18-21/h13-15,17-18H,4-12,16,19-20H2,1-3H3/q+1 -CH$LINK: CAS 5459-84-7 -CH$LINK: CHEBI 135611 -CH$LINK: PUBCHEM CID:8754 -CH$LINK: INCHIKEY CYDRXTMLKJDRQH-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 8424 -CH$LINK: COMPTOX DTXSID60872947 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 11.189 min -MS$FOCUSED_ION: BASE_PEAK 304.3003 -MS$FOCUSED_ION: PRECURSOR_M/Z 304.2999 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 57930064 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-0006-9000000000-83389c61fede6ab72e43 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 57.0697 C4H9+ 1 57.0699 -3.04 - 58.0649 C3H8N+ 1 58.0651 -3.39 - 65.0385 C5H5+ 1 65.0386 -1.6 - 69.0696 C5H9+ 1 69.0699 -3.38 - 71.0729 C4H9N+ 1 71.073 -0.73 - 71.0855 C5H11+ 1 71.0855 -0.45 - 72.0808 C4H10N+ 1 72.0808 -0.34 - 91.0543 C7H7+ 1 91.0542 0.41 - 212.237 C14H30N+ 1 212.2373 -1.14 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. - 57.0697 54896.2 11 - 58.0649 827234.8 176 - 65.0385 41443.7 8 - 69.0696 4768.5 1 - 71.0729 11022.6 2 - 71.0855 10530.3 2 - 72.0808 32121.1 6 - 91.0543 4684513 999 - 212.237 54073.8 11 -// diff --git a/UFZ/MSBNK-UFZ-WANA029501AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA029501AD6CPM.txt deleted file mode 100644 index 6ab68109977..00000000000 --- a/UFZ/MSBNK-UFZ-WANA029501AD6CPM.txt +++ /dev/null @@ -1,50 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA029501AD6CPM -RECORD_TITLE: Benzyldimethylhexadecylammonium; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Benzyldimethylhexadecylammonium -CH$NAME: Cetalkonium -CH$NAME: benzyl-hexadecyl-dimethylazanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C25H46N -CH$EXACT_MASS: 360.362476892091 -CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 -CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 -CH$LINK: CAS 51895-89-7 -CH$LINK: CHEBI 135523 -CH$LINK: PUBCHEM CID:31203 -CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 28944 -CH$LINK: COMPTOX DTXSID3047007 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 12.621 min -MS$FOCUSED_ION: BASE_PEAK 360.3632 -MS$FOCUSED_ION: PRECURSOR_M/Z 360.3625 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 6508435 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-03di-0009000000-a58676711e31b67a8339 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 91.0541 C7H7+ 1 91.0542 -1.5 - 360.362 C25H46N+ 1 360.3625 -1.4 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. - 91.0541 8006 2 - 360.362 2776250.5 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA029503B085PM.txt b/UFZ/MSBNK-UFZ-WANA029503B085PM.txt deleted file mode 100644 index 66e410b6e58..00000000000 --- a/UFZ/MSBNK-UFZ-WANA029503B085PM.txt +++ /dev/null @@ -1,48 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA029503B085PM -RECORD_TITLE: Benzyldimethylhexadecylammonium; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Benzyldimethylhexadecylammonium -CH$NAME: Cetalkonium -CH$NAME: benzyl-hexadecyl-dimethylazanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C25H46N -CH$EXACT_MASS: 360.362476892091 -CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 -CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 -CH$LINK: CAS 51895-89-7 -CH$LINK: CHEBI 135523 -CH$LINK: PUBCHEM CID:31203 -CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 28944 -CH$LINK: COMPTOX DTXSID3047007 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 12.621 min -MS$FOCUSED_ION: BASE_PEAK 360.3632 -MS$FOCUSED_ION: PRECURSOR_M/Z 360.3625 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 6508435 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-03di-0009000000-e8741cf2957b43ec9726 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 360.3621 C25H46N+ 1 360.3625 -1.07 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. - 360.3621 10136357 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA029505070APM.txt b/UFZ/MSBNK-UFZ-WANA029505070APM.txt deleted file mode 100644 index 8d0f3452c90..00000000000 --- a/UFZ/MSBNK-UFZ-WANA029505070APM.txt +++ /dev/null @@ -1,54 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA029505070APM -RECORD_TITLE: Benzyldimethylhexadecylammonium; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Benzyldimethylhexadecylammonium -CH$NAME: Cetalkonium -CH$NAME: benzyl-hexadecyl-dimethylazanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C25H46N -CH$EXACT_MASS: 360.362476892091 -CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 -CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 -CH$LINK: CAS 51895-89-7 -CH$LINK: CHEBI 135523 -CH$LINK: PUBCHEM CID:31203 -CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 28944 -CH$LINK: COMPTOX DTXSID3047007 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 12.621 min -MS$FOCUSED_ION: BASE_PEAK 360.3632 -MS$FOCUSED_ION: PRECURSOR_M/Z 360.3625 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 6508435 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-03di-0009000000-78db83f9afad15e00d22 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 91.0541 C7H7+ 1 91.0542 -1.92 - 130.3594 C7H46+ 1 130.3594 0.11 - 268.2995 C18H38N+ 1 268.2999 -1.44 - 360.362 C25H46N+ 1 360.3625 -1.24 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. - 91.0541 852370 62 - 130.3594 37749.9 2 - 268.2995 1297275.8 94 - 360.362 13699723 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA0295213166PM.txt b/UFZ/MSBNK-UFZ-WANA0295213166PM.txt deleted file mode 100644 index 83d51c10fc5..00000000000 --- a/UFZ/MSBNK-UFZ-WANA0295213166PM.txt +++ /dev/null @@ -1,60 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA0295213166PM -RECORD_TITLE: Benzyldimethylhexadecylammonium; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Benzyldimethylhexadecylammonium -CH$NAME: Cetalkonium -CH$NAME: benzyl-hexadecyl-dimethylazanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C25H46N -CH$EXACT_MASS: 360.362476892091 -CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 -CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 -CH$LINK: CAS 51895-89-7 -CH$LINK: CHEBI 135523 -CH$LINK: PUBCHEM CID:31203 -CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 28944 -CH$LINK: COMPTOX DTXSID3047007 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 12.658 min -MS$FOCUSED_ION: BASE_PEAK 360.3627 -MS$FOCUSED_ION: PRECURSOR_M/Z 360.3625 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 39930128 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-0006-9000000000-1a9117c639e876e64121 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 57.0696 C4H9+ 1 57.0699 -4.37 - 58.0649 C3H8N+ 1 58.0651 -4.71 - 69.0696 C5H9+ 1 69.0699 -3.93 - 71.0854 C5H11+ 1 71.0855 -1.52 - 72.0806 C4H10N+ 1 72.0808 -1.92 - 91.0541 C7H7+ 1 91.0542 -0.85 - 268.2995 C18H38N+ 1 268.2999 -1.48 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. - 57.0696 154191.7 12 - 58.0649 3241708 252 - 69.0696 21112.5 1 - 71.0854 58505.1 4 - 72.0806 77994.3 6 - 91.0541 12806202 999 - 268.2995 1201998.9 93 -// diff --git a/UFZ/MSBNK-UFZ-WANA0295237762PM.txt b/UFZ/MSBNK-UFZ-WANA0295237762PM.txt deleted file mode 100644 index 29d947863ee..00000000000 --- a/UFZ/MSBNK-UFZ-WANA0295237762PM.txt +++ /dev/null @@ -1,60 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA0295237762PM -RECORD_TITLE: Benzyldimethylhexadecylammonium; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Benzyldimethylhexadecylammonium -CH$NAME: Cetalkonium -CH$NAME: benzyl-hexadecyl-dimethylazanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C25H46N -CH$EXACT_MASS: 360.362476892091 -CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 -CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 -CH$LINK: CAS 51895-89-7 -CH$LINK: CHEBI 135523 -CH$LINK: PUBCHEM CID:31203 -CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 28944 -CH$LINK: COMPTOX DTXSID3047007 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 12.658 min -MS$FOCUSED_ION: BASE_PEAK 360.3627 -MS$FOCUSED_ION: PRECURSOR_M/Z 360.3625 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 39930128 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-0006-9000000000-aedfc08c9236706ba7cd -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 57.0696 C4H9+ 1 57.0699 -4.51 - 58.0649 C3H8N+ 1 58.0651 -4.51 - 71.0728 C4H9N+ 1 71.073 -2.56 - 71.0855 C5H11+ 1 71.0855 -0.56 - 72.0806 C4H10N+ 1 72.0808 -1.82 - 91.0542 C7H7+ 1 91.0542 -0.68 - 268.2994 C18H38N+ 1 268.2999 -1.59 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. - 57.0696 133032.3 13 - 58.0649 2228954 222 - 71.0728 24567.6 2 - 71.0855 46967.8 4 - 72.0806 94708.8 9 - 91.0542 10018524 999 - 268.2994 255373.4 25 -// diff --git a/UFZ/MSBNK-UFZ-WANA029525AF82PM.txt b/UFZ/MSBNK-UFZ-WANA029525AF82PM.txt deleted file mode 100644 index 36771d00bce..00000000000 --- a/UFZ/MSBNK-UFZ-WANA029525AF82PM.txt +++ /dev/null @@ -1,62 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA029525AF82PM -RECORD_TITLE: Benzyldimethylhexadecylammonium; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Benzyldimethylhexadecylammonium -CH$NAME: Cetalkonium -CH$NAME: benzyl-hexadecyl-dimethylazanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C25H46N -CH$EXACT_MASS: 360.362476892091 -CH$SMILES: CCCCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 -CH$IUPAC: InChI=1S/C25H46N/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-26(2,3)24-25-21-18-17-19-22-25/h17-19,21-22H,4-16,20,23-24H2,1-3H3/q+1 -CH$LINK: CAS 51895-89-7 -CH$LINK: CHEBI 135523 -CH$LINK: PUBCHEM CID:31203 -CH$LINK: INCHIKEY QDYLMAYUEZBUFO-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 28944 -CH$LINK: COMPTOX DTXSID3047007 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-375 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 12.658 min -MS$FOCUSED_ION: BASE_PEAK 360.3627 -MS$FOCUSED_ION: PRECURSOR_M/Z 360.3625 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 39930128 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-0006-9000000000-e17eaab9cc115c5dfd67 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 57.0696 C4H9+ 1 57.0699 -4.04 - 58.0649 C3H8N+ 1 58.0651 -4.25 - 69.0697 C5H9+ 1 69.0699 -2.16 - 71.0728 C4H9N+ 1 71.073 -1.49 - 71.0854 C5H11+ 1 71.0855 -1.74 - 72.0806 C4H10N+ 1 72.0808 -1.92 - 91.0542 C7H7+ 1 91.0542 -0.34 - 268.2995 C18H38N+ 1 268.2999 -1.36 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. - 57.0696 79460.8 13 - 58.0649 1189715.9 203 - 69.0697 8318.1 1 - 71.0728 21275 3 - 71.0854 13949.2 2 - 72.0806 44424.4 7 - 91.0542 5846468 999 - 268.2995 24491.6 4 -// diff --git a/UFZ/MSBNK-UFZ-WANA030501AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA030501AD6CPM.txt deleted file mode 100644 index 090b1a55467..00000000000 --- a/UFZ/MSBNK-UFZ-WANA030501AD6CPM.txt +++ /dev/null @@ -1,47 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA030501AD6CPM -RECORD_TITLE: Didecyldimethylammonium; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Didecyldimethylammonium -CH$NAME: didecyl(dimethyl)azanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C22H48N -CH$EXACT_MASS: 326.378126956091 -CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC -CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 -CH$LINK: CAS 7173-51-5 -CH$LINK: CHEBI 193591 -CH$LINK: PUBCHEM CID:16958 -CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 16067 -CH$LINK: COMPTOX DTXSID0048004 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 12.113 min -MS$FOCUSED_ION: BASE_PEAK 332.3315 -MS$FOCUSED_ION: PRECURSOR_M/Z 326.3781 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 952866.81 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-004i-0009000000-d9a89fb8521154396a0a -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 326.3783 C22H48N+ 1 326.3781 0.55 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. - 326.3783 131778.5 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA030503B085PM.txt b/UFZ/MSBNK-UFZ-WANA030503B085PM.txt deleted file mode 100644 index f24a719a08f..00000000000 --- a/UFZ/MSBNK-UFZ-WANA030503B085PM.txt +++ /dev/null @@ -1,47 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA030503B085PM -RECORD_TITLE: Didecyldimethylammonium; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Didecyldimethylammonium -CH$NAME: didecyl(dimethyl)azanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C22H48N -CH$EXACT_MASS: 326.378126956091 -CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC -CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 -CH$LINK: CAS 7173-51-5 -CH$LINK: CHEBI 193591 -CH$LINK: PUBCHEM CID:16958 -CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 16067 -CH$LINK: COMPTOX DTXSID0048004 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 12.113 min -MS$FOCUSED_ION: BASE_PEAK 332.3315 -MS$FOCUSED_ION: PRECURSOR_M/Z 326.3781 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 952866.81 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-004i-0009000000-0a358599df7beb0ca3b2 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 326.3785 C22H48N+ 1 326.3781 1.02 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. - 326.3785 126990.5 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA030505070APM.txt b/UFZ/MSBNK-UFZ-WANA030505070APM.txt deleted file mode 100644 index 753af6f9dfb..00000000000 --- a/UFZ/MSBNK-UFZ-WANA030505070APM.txt +++ /dev/null @@ -1,49 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA030505070APM -RECORD_TITLE: Didecyldimethylammonium; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Didecyldimethylammonium -CH$NAME: didecyl(dimethyl)azanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C22H48N -CH$EXACT_MASS: 326.378126956091 -CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC -CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 -CH$LINK: CAS 7173-51-5 -CH$LINK: CHEBI 193591 -CH$LINK: PUBCHEM CID:16958 -CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 16067 -CH$LINK: COMPTOX DTXSID0048004 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 12.113 min -MS$FOCUSED_ION: BASE_PEAK 332.3315 -MS$FOCUSED_ION: PRECURSOR_M/Z 326.3781 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 952866.81 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-004i-0009000000-792ecb5b95de354afe54 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 186.2213 C12H28N+ 1 186.2216 -1.83 - 326.3783 C22H48N+ 1 326.3781 0.55 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. - 186.2213 1286.7 7 - 326.3783 168613 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA030511C9CFPM.txt b/UFZ/MSBNK-UFZ-WANA030511C9CFPM.txt deleted file mode 100644 index 07d04f0a384..00000000000 --- a/UFZ/MSBNK-UFZ-WANA030511C9CFPM.txt +++ /dev/null @@ -1,53 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA030511C9CFPM -RECORD_TITLE: Didecyldimethylammonium; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Didecyldimethylammonium -CH$NAME: didecyl(dimethyl)azanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C22H48N -CH$EXACT_MASS: 326.378126956091 -CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC -CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 -CH$LINK: CAS 7173-51-5 -CH$LINK: CHEBI 193591 -CH$LINK: PUBCHEM CID:16958 -CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 16067 -CH$LINK: COMPTOX DTXSID0048004 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 12.432 min -MS$FOCUSED_ION: BASE_PEAK 326.379 -MS$FOCUSED_ION: PRECURSOR_M/Z 326.3781 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 4282216.5 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-004i-0009000000-11612a945fea76d0a893 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 57.0697 C4H9+ 1 57.0699 -3.74 - 184.2059 C12H26N+ 1 184.206 -0.48 - 186.2216 C12H28N+ 1 186.2216 -0.37 - 326.3783 C22H48N+ 1 326.3781 0.68 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. - 57.0697 1539 1 - 184.2059 2430.3 2 - 186.2216 41929.4 37 - 326.3783 1111793.5 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA030513D9F1PM.txt b/UFZ/MSBNK-UFZ-WANA030513D9F1PM.txt deleted file mode 100644 index 31b468fcc3f..00000000000 --- a/UFZ/MSBNK-UFZ-WANA030513D9F1PM.txt +++ /dev/null @@ -1,59 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA030513D9F1PM -RECORD_TITLE: Didecyldimethylammonium; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Didecyldimethylammonium -CH$NAME: didecyl(dimethyl)azanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C22H48N -CH$EXACT_MASS: 326.378126956091 -CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC -CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 -CH$LINK: CAS 7173-51-5 -CH$LINK: CHEBI 193591 -CH$LINK: PUBCHEM CID:16958 -CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 16067 -CH$LINK: COMPTOX DTXSID0048004 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 12.432 min -MS$FOCUSED_ION: BASE_PEAK 326.379 -MS$FOCUSED_ION: PRECURSOR_M/Z 326.3781 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 4282216.5 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-004i-0309000000-f6ad9737b8b5e929f035 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 57.0698 C4H9+ 1 57.0699 -1.87 - 58.065 C3H8N+ 1 58.0651 -1.43 - 71.0856 C5H11+ 1 71.0855 0.7 - 85.1013 C6H13+ 1 85.1012 1.3 - 184.2062 C12H26N+ 1 184.206 1.26 - 186.2219 C12H28N+ 1 186.2216 1.43 - 326.3788 C22H48N+ 1 326.3781 2.17 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. - 57.0698 17655.3 28 - 58.065 9458.3 15 - 71.0856 8509.6 13 - 85.1013 6348 10 - 184.2062 14833.1 23 - 186.2219 194797.8 313 - 326.3788 621051.4 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA0305155BE0PM.txt b/UFZ/MSBNK-UFZ-WANA0305155BE0PM.txt deleted file mode 100644 index dd3e88db63f..00000000000 --- a/UFZ/MSBNK-UFZ-WANA0305155BE0PM.txt +++ /dev/null @@ -1,59 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA0305155BE0PM -RECORD_TITLE: Didecyldimethylammonium; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Didecyldimethylammonium -CH$NAME: didecyl(dimethyl)azanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C22H48N -CH$EXACT_MASS: 326.378126956091 -CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC -CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 -CH$LINK: CAS 7173-51-5 -CH$LINK: CHEBI 193591 -CH$LINK: PUBCHEM CID:16958 -CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 16067 -CH$LINK: COMPTOX DTXSID0048004 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 12.432 min -MS$FOCUSED_ION: BASE_PEAK 326.379 -MS$FOCUSED_ION: PRECURSOR_M/Z 326.3781 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 4282216.5 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-002r-3906000000-7da92116dc0153721b32 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 57.0697 C4H9+ 1 57.0699 -2.34 - 58.065 C3H8N+ 1 58.0651 -2.28 - 71.0856 C5H11+ 1 71.0855 0.48 - 85.1014 C6H13+ 1 85.1012 2.2 - 184.2062 C12H26N+ 1 184.206 1.17 - 186.2218 C12H28N+ 1 186.2216 1.11 - 326.3787 C22H48N+ 1 326.3781 1.71 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. - 57.0697 42796.5 177 - 58.065 26209.6 108 - 71.0856 14013.6 58 - 85.1014 8172.1 33 - 184.2062 22641.9 94 - 186.2218 240335.2 999 - 326.3787 183208.8 761 -// diff --git a/UFZ/MSBNK-UFZ-WANA0305213166PM.txt b/UFZ/MSBNK-UFZ-WANA0305213166PM.txt deleted file mode 100644 index 7b906ec275b..00000000000 --- a/UFZ/MSBNK-UFZ-WANA0305213166PM.txt +++ /dev/null @@ -1,55 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA0305213166PM -RECORD_TITLE: Didecyldimethylammonium; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Didecyldimethylammonium -CH$NAME: didecyl(dimethyl)azanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C22H48N -CH$EXACT_MASS: 326.378126956091 -CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC -CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 -CH$LINK: CAS 7173-51-5 -CH$LINK: CHEBI 193591 -CH$LINK: PUBCHEM CID:16958 -CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 16067 -CH$LINK: COMPTOX DTXSID0048004 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 12.161 min -MS$FOCUSED_ION: BASE_PEAK 284.3318 -MS$FOCUSED_ION: PRECURSOR_M/Z 326.3781 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 267514.09 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-052r-7900000000-c4b21dbf3d223ea7f61b -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 57.0699 C4H9+ 1 57.0699 0.11 - 58.0652 C3H8N+ 1 58.0651 0.75 - 71.0858 C5H11+ 1 71.0855 3.73 - 184.2064 C12H26N+ 1 184.206 2.1 - 186.2221 C12H28N+ 1 186.2216 2.58 -PK$NUM_PEAK: 5 -PK$PEAK: m/z int. rel.int. - 57.0699 17060.4 598 - 58.0652 5279.9 185 - 71.0858 5073 178 - 184.2064 2615 91 - 186.2221 28464.5 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA0305237762PM.txt b/UFZ/MSBNK-UFZ-WANA0305237762PM.txt deleted file mode 100644 index a6f2fa0020a..00000000000 --- a/UFZ/MSBNK-UFZ-WANA0305237762PM.txt +++ /dev/null @@ -1,53 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA0305237762PM -RECORD_TITLE: Didecyldimethylammonium; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Didecyldimethylammonium -CH$NAME: didecyl(dimethyl)azanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C22H48N -CH$EXACT_MASS: 326.378126956091 -CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC -CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 -CH$LINK: CAS 7173-51-5 -CH$LINK: CHEBI 193591 -CH$LINK: PUBCHEM CID:16958 -CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 16067 -CH$LINK: COMPTOX DTXSID0048004 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 12.161 min -MS$FOCUSED_ION: BASE_PEAK 284.3318 -MS$FOCUSED_ION: PRECURSOR_M/Z 326.3781 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 267514.09 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-0a4i-9200000000-7e6ef51b2b41e700597b -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 57.0699 C4H9+ 1 57.0699 0.57 - 58.0652 C3H8N+ 1 58.0651 0.94 - 71.0857 C5H11+ 1 71.0855 1.91 - 186.222 C12H28N+ 1 186.2216 2.09 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. - 57.0699 16982.3 999 - 58.0652 6559.6 385 - 71.0857 2024.9 119 - 186.222 8479.3 498 -// diff --git a/UFZ/MSBNK-UFZ-WANA030525AF82PM.txt b/UFZ/MSBNK-UFZ-WANA030525AF82PM.txt deleted file mode 100644 index 85642385334..00000000000 --- a/UFZ/MSBNK-UFZ-WANA030525AF82PM.txt +++ /dev/null @@ -1,51 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA030525AF82PM -RECORD_TITLE: Didecyldimethylammonium; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Didecyldimethylammonium -CH$NAME: didecyl(dimethyl)azanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C22H48N -CH$EXACT_MASS: 326.378126956091 -CH$SMILES: CCCCCCCCCC[N+](C)(C)CCCCCCCCCC -CH$IUPAC: InChI=1S/C22H48N/c1-5-7-9-11-13-15-17-19-21-23(3,4)22-20-18-16-14-12-10-8-6-2/h5-22H2,1-4H3/q+1 -CH$LINK: CAS 7173-51-5 -CH$LINK: CHEBI 193591 -CH$LINK: PUBCHEM CID:16958 -CH$LINK: INCHIKEY JGFDZZLUDWMUQH-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 16067 -CH$LINK: COMPTOX DTXSID0048004 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 12.161 min -MS$FOCUSED_ION: BASE_PEAK 284.3318 -MS$FOCUSED_ION: PRECURSOR_M/Z 326.3781 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 267514.09 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-0a4i-9100000000-8f0051380313b969ea56 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 57.0699 C4H9+ 1 57.0699 0.51 - 58.0651 C3H8N+ 1 58.0651 0.22 - 186.2223 C12H28N+ 1 186.2216 3.64 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. - 57.0699 9052.3 999 - 58.0651 3609.4 398 - 186.2223 1479.2 163 -// diff --git a/UFZ/MSBNK-UFZ-WANA031001AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA031001AD6CPM.txt deleted file mode 100644 index 5cc20f2b9a3..00000000000 --- a/UFZ/MSBNK-UFZ-WANA031001AD6CPM.txt +++ /dev/null @@ -1,49 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA031001AD6CPM -RECORD_TITLE: Hexadecylpyridinium; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Hexadecylpyridinium -CH$NAME: Cetylpyridinium -CH$NAME: 1-hexadecylpyridin-1-ium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C21H38N -CH$EXACT_MASS: 304.299876636091 -CH$SMILES: CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1 -CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 -CH$LINK: CAS 140-72-7 -CH$LINK: CHEBI 32914 -CH$LINK: KEGG D07666 -CH$LINK: PUBCHEM CID:2683 -CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 2582 -CH$LINK: COMPTOX DTXSID8047979 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 11.150 min -MS$FOCUSED_ION: BASE_PEAK 304.3004 -MS$FOCUSED_ION: PRECURSOR_M/Z 304.2999 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 120819440 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-0udi-0009000000-0c90def0a0e0cf072bfd -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 304.2997 C21H38N+ 1 304.2999 -0.69 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. - 304.2997 29752662 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA031003B085PM.txt b/UFZ/MSBNK-UFZ-WANA031003B085PM.txt deleted file mode 100644 index a7b57061f83..00000000000 --- a/UFZ/MSBNK-UFZ-WANA031003B085PM.txt +++ /dev/null @@ -1,53 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA031003B085PM -RECORD_TITLE: Hexadecylpyridinium; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Hexadecylpyridinium -CH$NAME: Cetylpyridinium -CH$NAME: 1-hexadecylpyridin-1-ium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C21H38N -CH$EXACT_MASS: 304.299876636091 -CH$SMILES: CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1 -CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 -CH$LINK: CAS 140-72-7 -CH$LINK: CHEBI 32914 -CH$LINK: KEGG D07666 -CH$LINK: PUBCHEM CID:2683 -CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 2582 -CH$LINK: COMPTOX DTXSID8047979 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 11.150 min -MS$FOCUSED_ION: BASE_PEAK 304.3004 -MS$FOCUSED_ION: PRECURSOR_M/Z 304.2999 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 120819440 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-0udi-0009000000-c0fef92bbf51ab6272da -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 91.0539 C7H7+ 1 91.0542 -3.93 - 212.2374 C14H30N+ 1 212.2373 0.76 - 304.2996 C21H38N+ 1 304.2999 -0.79 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. - 91.0539 45844.9 1 - 212.2374 50869.9 1 - 304.2996 31285538 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA031005070APM.txt b/UFZ/MSBNK-UFZ-WANA031005070APM.txt deleted file mode 100644 index b632192bd2d..00000000000 --- a/UFZ/MSBNK-UFZ-WANA031005070APM.txt +++ /dev/null @@ -1,53 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA031005070APM -RECORD_TITLE: Hexadecylpyridinium; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Hexadecylpyridinium -CH$NAME: Cetylpyridinium -CH$NAME: 1-hexadecylpyridin-1-ium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C21H38N -CH$EXACT_MASS: 304.299876636091 -CH$SMILES: CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1 -CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 -CH$LINK: CAS 140-72-7 -CH$LINK: CHEBI 32914 -CH$LINK: KEGG D07666 -CH$LINK: PUBCHEM CID:2683 -CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 2582 -CH$LINK: COMPTOX DTXSID8047979 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 11.150 min -MS$FOCUSED_ION: BASE_PEAK 304.3004 -MS$FOCUSED_ION: PRECURSOR_M/Z 304.2999 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 120819440 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-0udi-0009000000-309dabe8364914d965aa -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 91.0541 C7H7+ 1 91.0542 -1.42 - 212.2368 C14H30N+ 1 212.2373 -2.04 - 304.2997 C21H38N+ 1 304.2999 -0.59 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. - 91.0541 1252664.4 54 - 212.2368 2008914.8 87 - 304.2997 23005454 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA0310213166PM.txt b/UFZ/MSBNK-UFZ-WANA0310213166PM.txt deleted file mode 100644 index 4e0688c72be..00000000000 --- a/UFZ/MSBNK-UFZ-WANA0310213166PM.txt +++ /dev/null @@ -1,59 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA0310213166PM -RECORD_TITLE: Hexadecylpyridinium; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Hexadecylpyridinium -CH$NAME: Cetylpyridinium -CH$NAME: 1-hexadecylpyridin-1-ium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C21H38N -CH$EXACT_MASS: 304.299876636091 -CH$SMILES: CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1 -CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 -CH$LINK: CAS 140-72-7 -CH$LINK: CHEBI 32914 -CH$LINK: KEGG D07666 -CH$LINK: PUBCHEM CID:2683 -CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 2582 -CH$LINK: COMPTOX DTXSID8047979 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 11.189 min -MS$FOCUSED_ION: BASE_PEAK 304.3003 -MS$FOCUSED_ION: PRECURSOR_M/Z 304.2999 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 57930064 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-0006-9000000000-11aacc79341c4038d32d -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 57.0697 C4H9+ 1 57.0699 -2.97 - 58.0649 C3H8N+ 1 58.0651 -3.72 - 71.0853 C5H11+ 1 71.0855 -2.6 - 72.0808 C4H10N+ 1 72.0808 0.09 - 91.0542 C7H7+ 1 91.0542 0.07 - 212.2372 C14H30N+ 1 212.2373 -0.21 -PK$NUM_PEAK: 6 -PK$PEAK: m/z int. rel.int. - 57.0697 98986.9 6 - 58.0649 3246736.8 228 - 71.0853 45665.5 3 - 72.0808 65163.9 4 - 91.0542 14204034 999 - 212.2372 1343707.5 94 -// diff --git a/UFZ/MSBNK-UFZ-WANA0310237762PM.txt b/UFZ/MSBNK-UFZ-WANA0310237762PM.txt deleted file mode 100644 index dea3abe84ac..00000000000 --- a/UFZ/MSBNK-UFZ-WANA0310237762PM.txt +++ /dev/null @@ -1,65 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA0310237762PM -RECORD_TITLE: Hexadecylpyridinium; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Hexadecylpyridinium -CH$NAME: Cetylpyridinium -CH$NAME: 1-hexadecylpyridin-1-ium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C21H38N -CH$EXACT_MASS: 304.299876636091 -CH$SMILES: CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1 -CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 -CH$LINK: CAS 140-72-7 -CH$LINK: CHEBI 32914 -CH$LINK: KEGG D07666 -CH$LINK: PUBCHEM CID:2683 -CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 2582 -CH$LINK: COMPTOX DTXSID8047979 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 11.189 min -MS$FOCUSED_ION: BASE_PEAK 304.3003 -MS$FOCUSED_ION: PRECURSOR_M/Z 304.2999 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 57930064 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-0006-9000000000-c43f6400b43da08a609d -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 57.0697 C4H9+ 1 57.0699 -3.57 - 58.0649 C3H8N+ 1 58.0651 -3.79 - 65.0385 C5H5+ 1 65.0386 -1.72 - 69.0698 C5H9+ 1 69.0699 -1.39 - 71.0729 C4H9N+ 1 71.073 -0.95 - 71.0855 C5H11+ 1 71.0855 -0.67 - 72.0807 C4H10N+ 1 72.0808 -1.39 - 91.0542 C7H7+ 1 91.0542 -0.01 - 212.2371 C14H30N+ 1 212.2373 -0.85 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. - 57.0697 79369 10 - 58.0649 1574615.8 208 - 65.0385 26539.5 3 - 69.0698 13017.7 1 - 71.0729 20898.2 2 - 71.0855 28566.4 3 - 72.0807 45745.6 6 - 91.0542 7539261 999 - 212.2371 289245.1 38 -// diff --git a/UFZ/MSBNK-UFZ-WANA031025AF82PM.txt b/UFZ/MSBNK-UFZ-WANA031025AF82PM.txt deleted file mode 100644 index b6651b799f3..00000000000 --- a/UFZ/MSBNK-UFZ-WANA031025AF82PM.txt +++ /dev/null @@ -1,65 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA031025AF82PM -RECORD_TITLE: Hexadecylpyridinium; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Hexadecylpyridinium -CH$NAME: Cetylpyridinium -CH$NAME: 1-hexadecylpyridin-1-ium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C21H38N -CH$EXACT_MASS: 304.299876636091 -CH$SMILES: CCCCCCCCCCCCCCCC[N+]1=CC=CC=C1 -CH$IUPAC: InChI=1S/C21H38N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19-22-20-17-15-18-21-22/h15,17-18,20-21H,2-14,16,19H2,1H3/q+1 -CH$LINK: CAS 140-72-7 -CH$LINK: CHEBI 32914 -CH$LINK: KEGG D07666 -CH$LINK: PUBCHEM CID:2683 -CH$LINK: INCHIKEY NEUSVAOJNUQRTM-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 2582 -CH$LINK: COMPTOX DTXSID8047979 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-315 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 11.189 min -MS$FOCUSED_ION: BASE_PEAK 304.3003 -MS$FOCUSED_ION: PRECURSOR_M/Z 304.2999 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 57930064 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-0006-9000000000-83389c61fede6ab72e43 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 57.0697 C4H9+ 1 57.0699 -3.04 - 58.0649 C3H8N+ 1 58.0651 -3.39 - 65.0385 C5H5+ 1 65.0386 -1.6 - 69.0696 C5H9+ 1 69.0699 -3.38 - 71.0729 C4H9N+ 1 71.073 -0.73 - 71.0855 C5H11+ 1 71.0855 -0.45 - 72.0808 C4H10N+ 1 72.0808 -0.34 - 91.0543 C7H7+ 1 91.0542 0.41 - 212.237 C14H30N+ 1 212.2373 -1.14 -PK$NUM_PEAK: 9 -PK$PEAK: m/z int. rel.int. - 57.0697 54896.2 11 - 58.0649 827234.8 176 - 65.0385 41443.7 8 - 69.0696 4768.5 1 - 71.0729 11022.6 2 - 71.0855 10530.3 2 - 72.0808 32121.1 6 - 91.0543 4684513 999 - 212.237 54073.8 11 -// diff --git a/UFZ/MSBNK-UFZ-WANA040103B085PM.txt b/UFZ/MSBNK-UFZ-WANA040103B085PM.txt deleted file mode 100644 index 65d378d5fda..00000000000 --- a/UFZ/MSBNK-UFZ-WANA040103B085PM.txt +++ /dev/null @@ -1,48 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA040103B085PM -RECORD_TITLE: Michler`s ketone; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Michler`s ketone -CH$NAME: bis[4-(dimethylamino)phenyl]methanone -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C17H20N2O -CH$EXACT_MASS: 268.15756326 -CH$SMILES: CN(C)C1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)N(C)C -CH$IUPAC: InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 -CH$LINK: CAS 90-94-8 -CH$LINK: CHEBI 82347 -CH$LINK: KEGG C19266 -CH$LINK: PUBCHEM CID:7031 -CH$LINK: INCHIKEY VVBLNCFGVYUYGU-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 6764 -CH$LINK: COMPTOX DTXSID2020894 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 12.585 min -MS$FOCUSED_ION: BASE_PEAK 116.9858 -MS$FOCUSED_ION: PRECURSOR_M/Z 268.157 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 2543358 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-00di-0900000000-a117f520b9cd7980dc83 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 120.0808 C8H10N+ 1 120.0808 0.18 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. - 120.0808 5599.6 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA040105070APM.txt b/UFZ/MSBNK-UFZ-WANA040105070APM.txt deleted file mode 100644 index bff6a5f6198..00000000000 --- a/UFZ/MSBNK-UFZ-WANA040105070APM.txt +++ /dev/null @@ -1,52 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA040105070APM -RECORD_TITLE: Michler`s ketone; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Michler`s ketone -CH$NAME: bis[4-(dimethylamino)phenyl]methanone -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C17H20N2O -CH$EXACT_MASS: 268.15756326 -CH$SMILES: CN(C)C1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)N(C)C -CH$IUPAC: InChI=1S/C17H20N2O/c1-18(2)15-9-5-13(6-10-15)17(20)14-7-11-16(12-8-14)19(3)4/h5-12H,1-4H3 -CH$LINK: CAS 90-94-8 -CH$LINK: CHEBI 82347 -CH$LINK: KEGG C19266 -CH$LINK: PUBCHEM CID:7031 -CH$LINK: INCHIKEY VVBLNCFGVYUYGU-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 6764 -CH$LINK: COMPTOX DTXSID2020894 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-280 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 12.585 min -MS$FOCUSED_ION: BASE_PEAK 116.9858 -MS$FOCUSED_ION: PRECURSOR_M/Z 268.157 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 2543358 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-00di-0900000000-3c75208ea050e219625b -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 79.0542 C6H7+ 1 79.0542 0.16 - 93.0695 C7H9+ 1 93.0699 -4.05 - 120.0808 C8H10N+ 1 120.0808 -0.2 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. - 79.0542 3914.3 51 - 93.0695 1503.3 19 - 120.0808 76049.2 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA050011C9CFPM.txt b/UFZ/MSBNK-UFZ-WANA050011C9CFPM.txt deleted file mode 100644 index 21126e928cb..00000000000 --- a/UFZ/MSBNK-UFZ-WANA050011C9CFPM.txt +++ /dev/null @@ -1,69 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA050011C9CFPM -RECORD_TITLE: Amidosulfobetaine-14; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Amidosulfobetaine-14 -CH$NAME: 3-[Dimethyl[3-(tetradecanoylamino)propyl]aminio]-1-propanesulfonate -CH$NAME: dimethyl-(3-sulfopropyl)-[3-(tetradecanoylamino)propyl]azanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C22H47N2O4S -CH$EXACT_MASS: 435.325105404091 -CH$SMILES: CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(O)(=O)=O -CH$IUPAC: InChI=1S/C22H46N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(25)23-18-15-19-24(2,3)20-16-21-29(26,27)28/h4-21H2,1-3H3,(H-,23,25,26,27,28)/p+1 -CH$LINK: PUBCHEM CID:4046966 -CH$LINK: INCHIKEY UTSXERRKRAEDOV-UHFFFAOYSA-O -CH$LINK: CHEMSPIDER 3263003 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 13.388 min -MS$FOCUSED_ION: BASE_PEAK 371.3275 -MS$FOCUSED_ION: PRECURSOR_M/Z 435.3251 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 2419737.5 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-014i-0090000000-417fba84d948320f6ff9 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 57.0697 C4H9+ 1 57.0699 -2.74 - 58.065 C3H8N+ 1 58.0651 -1.89 - 71.0855 C5H11+ 1 71.0855 -0.8 - 81.0699 C6H9+ 1 81.0699 0.88 - 85.1012 C6H13+ 1 85.1012 0.58 - 95.0857 C7H11+ 1 95.0855 1.77 - 97.1013 C7H13+ 1 97.1012 1.69 - 109.1014 C8H13+ 1 109.1012 2.29 - 111.1172 C8H15+ 1 111.1168 3.08 - 123.1172 C9H15+ 1 123.1168 3 - 211.2062 C14H27O+ 1 211.2056 2.46 - 225.1272 C16H17O+ 2 225.1274 -1.04 - 268.2638 C11H40O4S+ 2 268.2642 -1.25 -PK$NUM_PEAK: 13 -PK$PEAK: m/z int. rel.int. - 57.0697 1360.6 1 - 58.065 1857 1 - 71.0855 1635.6 1 - 81.0699 1730.7 1 - 85.1012 1725.5 1 - 95.0857 3279.7 3 - 97.1013 1158.9 1 - 109.1014 1771.1 1 - 111.1172 1334.3 1 - 123.1172 1642.9 1 - 211.2062 3863.5 3 - 225.1272 1540.2 1 - 268.2638 1069872.9 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA050013D9F1PM.txt b/UFZ/MSBNK-UFZ-WANA050013D9F1PM.txt deleted file mode 100644 index 4aea4b803a6..00000000000 --- a/UFZ/MSBNK-UFZ-WANA050013D9F1PM.txt +++ /dev/null @@ -1,79 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA050013D9F1PM -RECORD_TITLE: Amidosulfobetaine-14; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Amidosulfobetaine-14 -CH$NAME: 3-[Dimethyl[3-(tetradecanoylamino)propyl]aminio]-1-propanesulfonate -CH$NAME: dimethyl-(3-sulfopropyl)-[3-(tetradecanoylamino)propyl]azanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C22H47N2O4S -CH$EXACT_MASS: 435.325105404091 -CH$SMILES: CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(O)(=O)=O -CH$IUPAC: InChI=1S/C22H46N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(25)23-18-15-19-24(2,3)20-16-21-29(26,27)28/h4-21H2,1-3H3,(H-,23,25,26,27,28)/p+1 -CH$LINK: PUBCHEM CID:4046966 -CH$LINK: INCHIKEY UTSXERRKRAEDOV-UHFFFAOYSA-O -CH$LINK: CHEMSPIDER 3263003 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 13.388 min -MS$FOCUSED_ION: BASE_PEAK 371.3275 -MS$FOCUSED_ION: PRECURSOR_M/Z 435.3251 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 2419737.5 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-014i-1090000000-7d039ec4f2b8e7e10179 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 57.0697 C4H9+ 1 57.0699 -2.27 - 58.065 C3H8N+ 1 58.0651 -2.08 - 67.0543 C5H7+ 1 67.0542 0.65 - 69.0699 C5H9+ 1 69.0699 0.84 - 71.0856 C5H11+ 1 71.0855 0.38 - 81.07 C6H9+ 1 81.0699 1.92 - 83.0856 C6H11+ 1 83.0855 1.25 - 85.1014 C6H13+ 1 85.1012 2.82 - 95.0858 C7H11+ 1 95.0855 2.81 - 97.1013 C7H13+ 1 97.1012 1.46 - 109.1015 C8H13+ 1 109.1012 3.06 - 111.1171 C8H15+ 1 111.1168 2.67 - 123.1172 C9H15+ 1 123.1168 2.69 - 137.1329 C10H17+ 1 137.1325 3.42 - 158.3394 C4H46O4+ 1 158.3391 2.4 - 168.0687 C5H14NO3S+ 2 168.0689 -1.1 - 211.206 C14H27O+ 2 211.2056 1.88 - 268.2641 C11H40O4S+ 2 268.2642 -0.22 -PK$NUM_PEAK: 18 -PK$PEAK: m/z int. rel.int. - 57.0697 10907.4 32 - 58.065 4282.5 12 - 67.0543 1828.4 5 - 69.0699 3491.9 10 - 71.0856 10216.7 30 - 81.07 3932.3 11 - 83.0856 2352.7 7 - 85.1014 5080.4 15 - 95.0858 9550.3 28 - 97.1013 2295.3 6 - 109.1015 4647 13 - 111.1171 2142.3 6 - 123.1172 2947.4 8 - 137.1329 1423.5 4 - 158.3394 1804.3 5 - 168.0687 1563.8 4 - 211.206 6896.5 20 - 268.2641 333754 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA0500155BE0PM.txt b/UFZ/MSBNK-UFZ-WANA0500155BE0PM.txt deleted file mode 100644 index cce4bed41a5..00000000000 --- a/UFZ/MSBNK-UFZ-WANA0500155BE0PM.txt +++ /dev/null @@ -1,77 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA0500155BE0PM -RECORD_TITLE: Amidosulfobetaine-14; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Amidosulfobetaine-14 -CH$NAME: 3-[Dimethyl[3-(tetradecanoylamino)propyl]aminio]-1-propanesulfonate -CH$NAME: dimethyl-(3-sulfopropyl)-[3-(tetradecanoylamino)propyl]azanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C22H47N2O4S -CH$EXACT_MASS: 435.325105404091 -CH$SMILES: CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(O)(=O)=O -CH$IUPAC: InChI=1S/C22H46N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(25)23-18-15-19-24(2,3)20-16-21-29(26,27)28/h4-21H2,1-3H3,(H-,23,25,26,27,28)/p+1 -CH$LINK: PUBCHEM CID:4046966 -CH$LINK: INCHIKEY UTSXERRKRAEDOV-UHFFFAOYSA-O -CH$LINK: CHEMSPIDER 3263003 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 13.388 min -MS$FOCUSED_ION: BASE_PEAK 371.3275 -MS$FOCUSED_ION: PRECURSOR_M/Z 435.3251 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 2419737.5 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-014i-8190000000-8aaee2d28fab52ef2332 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 57.0697 C4H9+ 1 57.0699 -2.34 - 58.065 C3H8N+ 1 58.0651 -2.81 - 67.0542 C5H7+ 1 67.0542 -0.83 - 69.0699 C5H9+ 1 69.0699 -0.15 - 71.0855 C5H11+ 1 71.0855 0.16 - 81.0701 C6H9+ 1 81.0699 2.48 - 83.0857 C6H11+ 1 83.0855 1.9 - 85.1013 C6H13+ 1 85.1012 1.48 - 95.0857 C7H11+ 1 95.0855 1.93 - 97.1014 C7H13+ 1 97.1012 1.85 - 109.1015 C8H13+ 1 109.1012 3.06 - 111.117 C8H15+ 1 111.1168 1.36 - 123.1172 C9H15+ 1 123.1168 2.93 - 137.1325 C10H17+ 2 137.1325 -0.14 - 158.3393 C4H46O4+ 1 158.3391 1.24 - 211.2048 C14H27O+ 2 211.2056 -3.9 - 268.264 C11H40O4S+ 2 268.2642 -0.68 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. - 57.0697 19876.3 270 - 58.065 5328.3 72 - 67.0542 1801.5 24 - 69.0699 2029.7 27 - 71.0855 13386.9 181 - 81.0701 3777.5 51 - 83.0857 1901.3 25 - 85.1013 9538.1 129 - 95.0857 8123.9 110 - 97.1014 1837.7 24 - 109.1015 3852 52 - 111.117 1669.5 22 - 123.1172 1583.6 21 - 137.1325 1033.9 14 - 158.3393 1340.8 18 - 211.2048 2420 32 - 268.264 73508.3 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA0500213166PM.txt b/UFZ/MSBNK-UFZ-WANA0500213166PM.txt deleted file mode 100644 index f5c02daded5..00000000000 --- a/UFZ/MSBNK-UFZ-WANA0500213166PM.txt +++ /dev/null @@ -1,77 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA0500213166PM -RECORD_TITLE: Amidosulfobetaine-14; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Amidosulfobetaine-14 -CH$NAME: 3-[Dimethyl[3-(tetradecanoylamino)propyl]aminio]-1-propanesulfonate -CH$NAME: dimethyl-(3-sulfopropyl)-[3-(tetradecanoylamino)propyl]azanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C22H47N2O4S -CH$EXACT_MASS: 435.325105404091 -CH$SMILES: CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(O)(=O)=O -CH$IUPAC: InChI=1S/C22H46N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(25)23-18-15-19-24(2,3)20-16-21-29(26,27)28/h4-21H2,1-3H3,(H-,23,25,26,27,28)/p+1 -CH$LINK: PUBCHEM CID:4046966 -CH$LINK: INCHIKEY UTSXERRKRAEDOV-UHFFFAOYSA-O -CH$LINK: CHEMSPIDER 3263003 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 13.260 min -MS$FOCUSED_ION: BASE_PEAK 258.243 -MS$FOCUSED_ION: PRECURSOR_M/Z 435.3251 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 2355071.75 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-0avi-9010000000-dfe01fd78ea3e97460df -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 55.054 C4H7+ 1 55.0542 -3.65 - 57.0697 C4H9+ 1 57.0699 -3.64 - 58.0649 C3H8N+ 1 58.0651 -3.39 - 67.0541 C5H7+ 1 67.0542 -1.49 - 69.0698 C5H9+ 1 69.0699 -1.28 - 71.0854 C5H11+ 1 71.0855 -1.1 - 81.0699 C6H9+ 1 81.0699 -0.03 - 83.0856 C6H11+ 1 83.0855 0.72 - 85.1012 C6H13+ 1 85.1012 0.53 - 95.0856 C7H11+ 1 95.0855 0.46 - 97.1013 C7H13+ 1 97.1012 0.77 - 109.1012 C8H13+ 1 109.1012 0.44 - 123.0114 C3H7O3S+ 1 123.011 2.72 - 123.1169 C9H15+ 1 123.1168 0.64 - 168.0688 C5H14NO3S+ 2 168.0689 -0.54 - 211.2052 C6H31N2O3S+ 2 211.205 0.94 - 268.2633 C17H34NO+ 2 268.2635 -0.54 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. - 55.054 4411.4 48 - 57.0697 90919.1 999 - 58.0649 23882.3 262 - 67.0541 9886.4 108 - 69.0698 12625.2 138 - 71.0854 68205.6 749 - 81.0699 16666.1 183 - 83.0856 7208.8 79 - 85.1012 36642.8 402 - 95.0856 28956.2 318 - 97.1013 4223.7 46 - 109.1012 13982.3 153 - 123.0114 1184 13 - 123.1169 4192.8 46 - 168.0688 3724.3 40 - 211.2052 2784.6 30 - 268.2633 48058.6 528 -// diff --git a/UFZ/MSBNK-UFZ-WANA0500237762PM.txt b/UFZ/MSBNK-UFZ-WANA0500237762PM.txt deleted file mode 100644 index b5dfd7b56cf..00000000000 --- a/UFZ/MSBNK-UFZ-WANA0500237762PM.txt +++ /dev/null @@ -1,73 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA0500237762PM -RECORD_TITLE: Amidosulfobetaine-14; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Amidosulfobetaine-14 -CH$NAME: 3-[Dimethyl[3-(tetradecanoylamino)propyl]aminio]-1-propanesulfonate -CH$NAME: dimethyl-(3-sulfopropyl)-[3-(tetradecanoylamino)propyl]azanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C22H47N2O4S -CH$EXACT_MASS: 435.325105404091 -CH$SMILES: CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(O)(=O)=O -CH$IUPAC: InChI=1S/C22H46N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(25)23-18-15-19-24(2,3)20-16-21-29(26,27)28/h4-21H2,1-3H3,(H-,23,25,26,27,28)/p+1 -CH$LINK: PUBCHEM CID:4046966 -CH$LINK: INCHIKEY UTSXERRKRAEDOV-UHFFFAOYSA-O -CH$LINK: CHEMSPIDER 3263003 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 13.260 min -MS$FOCUSED_ION: BASE_PEAK 258.243 -MS$FOCUSED_ION: PRECURSOR_M/Z 435.3251 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 2355071.75 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-0ab9-9000000000-47ee9f80676489d39577 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 55.054 C4H7+ 1 55.0542 -4.97 - 57.0696 C4H9+ 1 57.0699 -4.57 - 58.0649 C3H8N+ 1 58.0651 -4.51 - 67.0541 C5H7+ 1 67.0542 -2.62 - 69.0698 C5H9+ 1 69.0699 -1.72 - 71.0854 C5H11+ 1 71.0855 -1.95 - 81.0698 C6H9+ 1 81.0699 -0.5 - 83.0854 C6H11+ 1 83.0855 -1.3 - 85.1011 C6H13+ 1 85.1012 -0.36 - 95.0855 C7H11+ 1 95.0855 -0.42 - 97.1011 C7H13+ 1 97.1012 -1.03 - 109.1011 C8H13+ 1 109.1012 -0.4 - 123.0109 C3H7O3S+ 2 123.011 -0.82 - 123.1164 C9H15+ 2 123.1168 -3.64 - 268.263 C17H34NO+ 2 268.2635 -2.02 -PK$NUM_PEAK: 15 -PK$PEAK: m/z int. rel.int. - 55.054 11636.1 46 - 57.0696 247693.5 999 - 58.0649 51602.8 208 - 67.0541 20550.3 82 - 69.0698 25428.2 102 - 71.0854 156456.2 631 - 81.0698 27258.1 109 - 83.0854 10324.8 41 - 85.1011 63417.7 255 - 95.0855 57669.7 232 - 97.1011 4332.9 17 - 109.1011 17650.1 71 - 123.0109 3095.4 12 - 123.1164 4613.4 18 - 268.263 12358.5 49 -// diff --git a/UFZ/MSBNK-UFZ-WANA050025AF82PM.txt b/UFZ/MSBNK-UFZ-WANA050025AF82PM.txt deleted file mode 100644 index 28bff6726ff..00000000000 --- a/UFZ/MSBNK-UFZ-WANA050025AF82PM.txt +++ /dev/null @@ -1,63 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA050025AF82PM -RECORD_TITLE: Amidosulfobetaine-14; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Amidosulfobetaine-14 -CH$NAME: 3-[Dimethyl[3-(tetradecanoylamino)propyl]aminio]-1-propanesulfonate -CH$NAME: dimethyl-(3-sulfopropyl)-[3-(tetradecanoylamino)propyl]azanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C22H47N2O4S -CH$EXACT_MASS: 435.325105404091 -CH$SMILES: CCCCCCCCCCCCCC(=O)NCCC[N+](C)(C)CCCS(O)(=O)=O -CH$IUPAC: InChI=1S/C22H46N2O4S/c1-4-5-6-7-8-9-10-11-12-13-14-17-22(25)23-18-15-19-24(2,3)20-16-21-29(26,27)28/h4-21H2,1-3H3,(H-,23,25,26,27,28)/p+1 -CH$LINK: PUBCHEM CID:4046966 -CH$LINK: INCHIKEY UTSXERRKRAEDOV-UHFFFAOYSA-O -CH$LINK: CHEMSPIDER 3263003 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-450 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 13.260 min -MS$FOCUSED_ION: BASE_PEAK 258.243 -MS$FOCUSED_ION: PRECURSOR_M/Z 435.3251 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 2355071.75 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-0a4i-9000000000-4a55595c088bc811e45a -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 57.0696 C4H9+ 1 57.0699 -4.77 - 58.0648 C3H8N+ 1 58.0651 -4.77 - 67.0541 C5H7+ 1 67.0542 -2.62 - 69.0697 C5H9+ 1 69.0699 -2.39 - 71.0854 C5H11+ 1 71.0855 -2.17 - 81.0698 C6H9+ 1 81.0699 -1.26 - 83.0854 C6H11+ 1 83.0855 -1.85 - 85.1011 C6H13+ 1 85.1012 -0.72 - 95.0854 C7H11+ 1 95.0855 -0.82 - 109.1011 C8H13+ 1 109.1012 -0.47 -PK$NUM_PEAK: 10 -PK$PEAK: m/z int. rel.int. - 57.0696 267261.7 999 - 58.0648 48002.7 179 - 67.0541 25813.9 96 - 69.0697 24819.3 92 - 71.0854 124700.9 466 - 81.0698 26151.3 97 - 83.0854 7907.2 29 - 85.1011 29772.5 111 - 95.0854 42524.3 158 - 109.1011 13176.8 49 -// diff --git a/UFZ/MSBNK-UFZ-WANA053603B085PM.txt b/UFZ/MSBNK-UFZ-WANA053603B085PM.txt deleted file mode 100644 index af7c15238cc..00000000000 --- a/UFZ/MSBNK-UFZ-WANA053603B085PM.txt +++ /dev/null @@ -1,48 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA053603B085PM -RECORD_TITLE: Bisoprolol; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Bisoprolol -CH$NAME: 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C18H31NO4 -CH$EXACT_MASS: 325.225308472 -CH$SMILES: CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1 -CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 -CH$LINK: CAS 66722-44-9 -CH$LINK: CHEBI 3127 -CH$LINK: KEGG C06852 -CH$LINK: PUBCHEM CID:2405 -CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 2312 -CH$LINK: COMPTOX DTXSID6022682 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 7.715 min -MS$FOCUSED_ION: BASE_PEAK 325.1725 -MS$FOCUSED_ION: PRECURSOR_M/Z 325.2248 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 24915022 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-03di-0090000000-7e0d1aab2d4009d6dfde -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 263.1069 C18H15O2+ 1 263.1067 0.99 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. - 263.1069 4442.6 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA053605070APM.txt b/UFZ/MSBNK-UFZ-WANA053605070APM.txt deleted file mode 100644 index 82f5b387d57..00000000000 --- a/UFZ/MSBNK-UFZ-WANA053605070APM.txt +++ /dev/null @@ -1,62 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA053605070APM -RECORD_TITLE: Bisoprolol; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Bisoprolol -CH$NAME: 1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C18H31NO4 -CH$EXACT_MASS: 325.225308472 -CH$SMILES: CC(C)NCC(O)COC1=CC=C(COCCOC(C)C)C=C1 -CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 -CH$LINK: CAS 66722-44-9 -CH$LINK: CHEBI 3127 -CH$LINK: KEGG C06852 -CH$LINK: PUBCHEM CID:2405 -CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 2312 -CH$LINK: COMPTOX DTXSID6022682 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 7.715 min -MS$FOCUSED_ION: BASE_PEAK 325.1725 -MS$FOCUSED_ION: PRECURSOR_M/Z 325.2248 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 24915022 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-014i-0920000000-1c212f397ce36e37ed5f -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 116.0494 C8H6N+ 1 116.0495 -0.34 - 144.0445 C9H6NO+ 1 144.0444 0.95 - 156.0809 C11H10N+ 1 156.0808 0.94 - 166.0652 C12H8N+ 1 166.0651 0.36 - 184.076 C12H10NO+ 1 184.0757 1.47 - 238.0654 C18H8N+ 1 238.0651 1.32 - 242.0972 C18H12N+ 1 242.0964 3.3 - 263.1062 C18H15O2+ 1 263.1067 -1.68 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. - 116.0494 21197.2 999 - 144.0445 1670.5 78 - 156.0809 6966.8 328 - 166.0652 12219.3 575 - 184.076 2997 141 - 238.0654 3221.5 151 - 242.0972 2484.5 117 - 263.1062 5329.9 251 -// diff --git a/UFZ/MSBNK-UFZ-WANA221511C9CFPM.txt b/UFZ/MSBNK-UFZ-WANA221511C9CFPM.txt deleted file mode 100644 index 2b9fd7afaff..00000000000 --- a/UFZ/MSBNK-UFZ-WANA221511C9CFPM.txt +++ /dev/null @@ -1,62 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA221511C9CFPM -RECORD_TITLE: Anastrozole; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Anastrozole -CH$NAME: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C17H19N5 -CH$EXACT_MASS: 293.164045608 -CH$SMILES: CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N -CH$IUPAC: InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3 -CH$LINK: CAS 120511-73-1 -CH$LINK: CHEBI 2704 -CH$LINK: KEGG C08159 -CH$LINK: PUBCHEM CID:2187 -CH$LINK: INCHIKEY YBBLVLTVTVSKRW-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 2102 -CH$LINK: COMPTOX DTXSID9022607 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 8.794 min -MS$FOCUSED_ION: BASE_PEAK 293.1065 -MS$FOCUSED_ION: PRECURSOR_M/Z 293.1635 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 58793668 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-014i-9000000000-0ced7cd21f2911095c19 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 57.0696 C4H9+ 1 57.0699 -4.95 - 67.054 C5H7+ 1 67.0542 -2.99 - 69.0697 C5H9+ 1 69.0699 -2.91 - 70.0774 C5H10+ 1 70.0777 -4.67 - 82.0525 C4H6N2+ 1 82.0525 -0.99 - 137.1074 C8H13N2+ 1 137.1073 0.34 - 161.0954 C9H11N3+ 1 161.0947 3.9 - 166.1093 C7H12N5+ 1 166.1087 3.56 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. - 57.0696 1446107.5 282 - 67.054 105247.3 20 - 69.0697 5108154 999 - 70.0774 50173.4 9 - 82.0525 412391.8 80 - 137.1074 242325.8 47 - 161.0954 91229 17 - 166.1093 266964.1 52 -// diff --git a/UFZ/MSBNK-UFZ-WANA221513D9F1PM.txt b/UFZ/MSBNK-UFZ-WANA221513D9F1PM.txt deleted file mode 100644 index 59a4eeff536..00000000000 --- a/UFZ/MSBNK-UFZ-WANA221513D9F1PM.txt +++ /dev/null @@ -1,60 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA221513D9F1PM -RECORD_TITLE: Anastrozole; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Anastrozole -CH$NAME: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C17H19N5 -CH$EXACT_MASS: 293.164045608 -CH$SMILES: CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N -CH$IUPAC: InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3 -CH$LINK: CAS 120511-73-1 -CH$LINK: CHEBI 2704 -CH$LINK: KEGG C08159 -CH$LINK: PUBCHEM CID:2187 -CH$LINK: INCHIKEY YBBLVLTVTVSKRW-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 2102 -CH$LINK: COMPTOX DTXSID9022607 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 8.794 min -MS$FOCUSED_ION: BASE_PEAK 293.1065 -MS$FOCUSED_ION: PRECURSOR_M/Z 293.1635 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 58793668 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-014i-9000000000-09039310fe0629a0c32e -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 67.054 C5H7+ 1 67.0542 -3.79 - 69.0696 C5H9+ 1 69.0699 -3.35 - 70.0775 C5H10+ 1 70.0777 -3.58 - 82.0524 C4H6N2+ 1 82.0525 -1.83 - 137.1074 C8H13N2+ 1 137.1073 0.34 - 161.0953 C9H11N3+ 1 161.0947 3.14 - 166.1091 C7H12N5+ 1 166.1087 2.09 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. - 67.054 156586.5 18 - 69.0696 8299154.5 999 - 70.0775 343839.4 41 - 82.0524 377642.7 45 - 137.1074 168043.7 20 - 161.0953 138623.5 16 - 166.1091 48850.2 5 -// diff --git a/UFZ/MSBNK-UFZ-WANA2215155BE0PM.txt b/UFZ/MSBNK-UFZ-WANA2215155BE0PM.txt deleted file mode 100644 index 00e40b5a12a..00000000000 --- a/UFZ/MSBNK-UFZ-WANA2215155BE0PM.txt +++ /dev/null @@ -1,62 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA2215155BE0PM -RECORD_TITLE: Anastrozole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Anastrozole -CH$NAME: 2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C17H19N5 -CH$EXACT_MASS: 293.164045608 -CH$SMILES: CC(C)(C#N)C1=CC(=CC(CN2C=NC=N2)=C1)C(C)(C)C#N -CH$IUPAC: InChI=1S/C17H19N5/c1-16(2,9-18)14-5-13(8-22-12-20-11-21-22)6-15(7-14)17(3,4)10-19/h5-7,11-12H,8H2,1-4H3 -CH$LINK: CAS 120511-73-1 -CH$LINK: CHEBI 2704 -CH$LINK: KEGG C08159 -CH$LINK: PUBCHEM CID:2187 -CH$LINK: INCHIKEY YBBLVLTVTVSKRW-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 2102 -CH$LINK: COMPTOX DTXSID9022607 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 8.794 min -MS$FOCUSED_ION: BASE_PEAK 293.1065 -MS$FOCUSED_ION: PRECURSOR_M/Z 293.1635 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 58793668 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-014i-9000000000-8e650825a5d219cd4925 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 57.0696 C4H9+ 1 57.0699 -4.95 - 67.054 C5H7+ 1 67.0542 -3.68 - 69.0697 C5H9+ 1 69.0699 -2.8 - 70.0775 C5H10+ 1 70.0777 -2.93 - 81.0447 C4H5N2+ 1 81.0447 -0.27 - 82.0525 C4H6N2+ 1 82.0525 -1.09 - 137.1076 C8H13N2+ 1 137.1073 1.79 - 161.0953 C9H11N3+ 1 161.0947 3.71 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. - 57.0696 2819768.5 393 - 67.054 146448.3 20 - 69.0697 7165418.5 999 - 70.0775 814209.9 113 - 81.0447 43162.7 6 - 82.0525 306947.8 42 - 137.1076 56119.9 7 - 161.0953 76677.6 10 -// diff --git a/UFZ/MSBNK-UFZ-WANA226001AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA226001AD6CPM.txt deleted file mode 100644 index b126d8e1c43..00000000000 --- a/UFZ/MSBNK-UFZ-WANA226001AD6CPM.txt +++ /dev/null @@ -1,53 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA226001AD6CPM -RECORD_TITLE: Denatonium; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Denatonium -CH$NAME: benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C21H29N2O -CH$EXACT_MASS: 325.227439968091 -CH$SMILES: CC[N+](CC)(CC(=O)NC1=C(C)C=CC=C1C)CC1=CC=CC=C1 -CH$IUPAC: InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 -CH$LINK: CAS 47324-98-1 -CH$LINK: CHEBI 95255 -CH$LINK: PUBCHEM CID:15488 -CH$LINK: INCHIKEY ZFQMTVNLDNXRNQ-UHFFFAOYSA-O -CH$LINK: CHEMSPIDER 14735 -CH$LINK: COMPTOX DTXSID9043770 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 7.633 min -MS$FOCUSED_ION: BASE_PEAK 325.2286 -MS$FOCUSED_ION: PRECURSOR_M/Z 325.2274 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 33177502 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-004i-0009000000-e9c87eb93f7d94ee2b60 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 86.0965 C5H12N+ 1 86.0964 0.89 - 91.0542 C7H7+ 1 91.0542 -0.58 - 233.1659 C14H21N2O+ 1 233.1648 4.58 - 325.2274 C21H29N2O+ 1 325.2274 -0.06 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. - 86.0965 26674.4 7 - 91.0542 28332.7 7 - 233.1659 11972.8 3 - 325.2274 3786891.8 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA226003B085PM.txt b/UFZ/MSBNK-UFZ-WANA226003B085PM.txt deleted file mode 100644 index b3f2c37562e..00000000000 --- a/UFZ/MSBNK-UFZ-WANA226003B085PM.txt +++ /dev/null @@ -1,53 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA226003B085PM -RECORD_TITLE: Denatonium; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Denatonium -CH$NAME: benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C21H29N2O -CH$EXACT_MASS: 325.227439968091 -CH$SMILES: CC[N+](CC)(CC(=O)NC1=C(C)C=CC=C1C)CC1=CC=CC=C1 -CH$IUPAC: InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 -CH$LINK: CAS 47324-98-1 -CH$LINK: CHEBI 95255 -CH$LINK: PUBCHEM CID:15488 -CH$LINK: INCHIKEY ZFQMTVNLDNXRNQ-UHFFFAOYSA-O -CH$LINK: CHEMSPIDER 14735 -CH$LINK: COMPTOX DTXSID9043770 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 7.633 min -MS$FOCUSED_ION: BASE_PEAK 325.2286 -MS$FOCUSED_ION: PRECURSOR_M/Z 325.2274 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 33177502 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-004i-2019000000-8f3c925dfafb796f1c7c -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 86.0964 C5H12N+ 1 86.0964 -0.08 - 91.0542 C7H7+ 1 91.0542 0.09 - 233.1646 C14H21N2O+ 1 233.1648 -1.11 - 325.2275 C21H29N2O+ 1 325.2274 0.13 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. - 86.0964 442264.2 214 - 91.0542 95076.8 46 - 233.1646 300962.4 145 - 325.2275 2061888.2 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA226005070APM.txt b/UFZ/MSBNK-UFZ-WANA226005070APM.txt deleted file mode 100644 index e8056126201..00000000000 --- a/UFZ/MSBNK-UFZ-WANA226005070APM.txt +++ /dev/null @@ -1,53 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA226005070APM -RECORD_TITLE: Denatonium; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Denatonium -CH$NAME: benzyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-diethylazanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C21H29N2O -CH$EXACT_MASS: 325.227439968091 -CH$SMILES: CC[N+](CC)(CC(=O)NC1=C(C)C=CC=C1C)CC1=CC=CC=C1 -CH$IUPAC: InChI=1S/C21H28N2O/c1-5-23(6-2,15-19-13-8-7-9-14-19)16-20(24)22-21-17(3)11-10-12-18(21)4/h7-14H,5-6,15-16H2,1-4H3/p+1 -CH$LINK: CAS 47324-98-1 -CH$LINK: CHEBI 95255 -CH$LINK: PUBCHEM CID:15488 -CH$LINK: INCHIKEY ZFQMTVNLDNXRNQ-UHFFFAOYSA-O -CH$LINK: CHEMSPIDER 14735 -CH$LINK: COMPTOX DTXSID9043770 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 7.633 min -MS$FOCUSED_ION: BASE_PEAK 325.2286 -MS$FOCUSED_ION: PRECURSOR_M/Z 325.2274 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 33177502 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-0019-9032000000-d3a3f1c86a440ded54ed -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 86.0965 C5H12N+ 1 86.0964 0.54 - 91.0543 C7H7+ 1 91.0542 0.6 - 233.1647 C14H21N2O+ 1 233.1648 -0.46 - 325.2277 C21H29N2O+ 1 325.2274 0.88 -PK$NUM_PEAK: 4 -PK$PEAK: m/z int. rel.int. - 86.0965 1065685.6 999 - 91.0543 424367.5 397 - 233.1647 653459.8 612 - 325.2277 477459.4 447 -// diff --git a/UFZ/MSBNK-UFZ-WANA2621237762PM.txt b/UFZ/MSBNK-UFZ-WANA2621237762PM.txt deleted file mode 100644 index 4497699ca23..00000000000 --- a/UFZ/MSBNK-UFZ-WANA2621237762PM.txt +++ /dev/null @@ -1,46 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA2621237762PM -RECORD_TITLE: 2-Aminopyridine; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: 2-Aminopyridine -CH$NAME: pyridin-2-amine -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C5H6N2 -CH$EXACT_MASS: 94.053098192 -CH$SMILES: NC1=NC=CC=C1 -CH$IUPAC: InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) -CH$LINK: CAS 504-29-0 -CH$LINK: PUBCHEM CID:10439 -CH$LINK: INCHIKEY ICSNLGPSRYBMBD-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 10008 -CH$LINK: COMPTOX DTXSID0024505 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-105 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 0.547 min -MS$FOCUSED_ION: BASE_PEAK 94.0653 -MS$FOCUSED_ION: PRECURSOR_M/Z 94.0525 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 30508982 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-014i-9000000000-d3b7d4ddc5ae5946ddf2 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 65.0386 C5H5+ 1 65.0386 0.16 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. - 65.0386 2955.1 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA262125AF82PM.txt b/UFZ/MSBNK-UFZ-WANA262125AF82PM.txt deleted file mode 100644 index d9221031b2b..00000000000 --- a/UFZ/MSBNK-UFZ-WANA262125AF82PM.txt +++ /dev/null @@ -1,46 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA262125AF82PM -RECORD_TITLE: 2-Aminopyridine; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: 2-Aminopyridine -CH$NAME: pyridin-2-amine -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C5H6N2 -CH$EXACT_MASS: 94.053098192 -CH$SMILES: NC1=NC=CC=C1 -CH$IUPAC: InChI=1S/C5H6N2/c6-5-3-1-2-4-7-5/h1-4H,(H2,6,7) -CH$LINK: CAS 504-29-0 -CH$LINK: PUBCHEM CID:10439 -CH$LINK: INCHIKEY ICSNLGPSRYBMBD-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 10008 -CH$LINK: COMPTOX DTXSID0024505 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-105 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 0.547 min -MS$FOCUSED_ION: BASE_PEAK 94.0653 -MS$FOCUSED_ION: PRECURSOR_M/Z 94.0525 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 30508982 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-014i-9000000000-1a1fd1ac7af5d1133551 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 65.0383 C5H5+ 1 65.0386 -4.42 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. - 65.0383 3718.9 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA3076213166PM.txt b/UFZ/MSBNK-UFZ-WANA3076213166PM.txt deleted file mode 100644 index de22e4f230e..00000000000 --- a/UFZ/MSBNK-UFZ-WANA3076213166PM.txt +++ /dev/null @@ -1,68 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA3076213166PM -RECORD_TITLE: (Methoxymethyl)triphenylphosphonium; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: (Methoxymethyl)triphenylphosphonium -CH$NAME: methoxymethyl(triphenyl)phosphanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C20H20OP -CH$EXACT_MASS: 307.124628310091 -CH$SMILES: COC[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 -CH$IUPAC: InChI=1S/C20H20OP/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 -CH$LINK: PUBCHEM CID:2723799 -CH$LINK: INCHIKEY SDMCZCALYDCRBH-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 2005990 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 7.556 min -MS$FOCUSED_ION: BASE_PEAK 307.1254 -MS$FOCUSED_ION: PRECURSOR_M/Z 307.1246 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 25181494 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-01q9-0940000000-4dbfcff62c22281cb5bc -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 79.0543 C6H7+ 1 79.0542 1.07 - 91.0543 C7H7+ 1 91.0542 1.08 - 108.0123 C6H5P+ 1 108.0123 0.08 - 141.0697 C11H9+ 1 141.0699 -1.26 - 152.062 C12H8+ 1 152.0621 -0.17 - 165.0697 C13H9+ 1 165.0699 -1.13 - 183.0357 C12H8P+ 1 183.0358 -0.62 - 185.0513 C12H10P+ 1 185.0515 -1.11 - 197.0514 C13H10P+ 1 197.0515 -0.1 - 261.0826 C18H14P+ 1 261.0828 -0.62 - 262.0905 C18H15P+ 1 262.0906 -0.2 - 263.0982 C18H16P+ 1 263.0984 -0.84 - 277.1141 C19H18P+ 1 277.1141 0.07 -PK$NUM_PEAK: 13 -PK$PEAK: m/z int. rel.int. - 79.0543 15594.2 12 - 91.0543 36395.9 28 - 108.0123 389096.7 300 - 141.0697 16328.7 12 - 152.062 78875.1 61 - 165.0697 28257.4 21 - 183.0357 1291527.4 999 - 185.0513 380077.7 293 - 197.0514 44274.5 34 - 261.0826 355167.7 274 - 262.0905 273898.9 211 - 263.0982 169913.4 131 - 277.1141 285156.7 220 -// diff --git a/UFZ/MSBNK-UFZ-WANA3076237762PM.txt b/UFZ/MSBNK-UFZ-WANA3076237762PM.txt deleted file mode 100644 index 94e02436d96..00000000000 --- a/UFZ/MSBNK-UFZ-WANA3076237762PM.txt +++ /dev/null @@ -1,82 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA3076237762PM -RECORD_TITLE: (Methoxymethyl)triphenylphosphonium; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: (Methoxymethyl)triphenylphosphonium -CH$NAME: methoxymethyl(triphenyl)phosphanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C20H20OP -CH$EXACT_MASS: 307.124628310091 -CH$SMILES: COC[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 -CH$IUPAC: InChI=1S/C20H20OP/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 -CH$LINK: PUBCHEM CID:2723799 -CH$LINK: INCHIKEY SDMCZCALYDCRBH-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 2005990 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 7.556 min -MS$FOCUSED_ION: BASE_PEAK 307.1254 -MS$FOCUSED_ION: PRECURSOR_M/Z 307.1246 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 25181494 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-001i-0910000000-ad507859ad8622a7ce45 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 79.0542 C6H7+ 1 79.0542 -0.38 - 91.0541 C7H7+ 1 91.0542 -1.01 - 107.0044 C6H4P+ 1 107.0045 -0.63 - 108.0123 C6H5P+ 1 108.0123 -0.34 - 109.0201 C6H6P+ 1 109.0202 -0.21 - 141.07 C11H9+ 1 141.0699 0.68 - 152.062 C12H8+ 1 152.0621 -0.07 - 154.0772 C12H10+ 1 154.0777 -3.37 - 159.0359 C10H8P+ 1 159.0358 0.76 - 165.0696 C13H9+ 1 165.0699 -1.4 - 170.0283 C11H7P+ 1 170.028 1.59 - 183.0356 C12H8P+ 1 183.0358 -1.04 - 185.0512 C12H10P+ 1 185.0515 -1.61 - 196.0439 C13H9P+ 1 196.0436 1.44 - 197.0514 C13H10P+ 1 197.0515 -0.17 - 199.0673 C13H12P+ 1 199.0671 1.18 - 261.0824 C18H14P+ 1 261.0828 -1.2 - 262.0911 C18H15P+ 1 262.0906 2.12 - 263.0983 C18H16P+ 1 263.0984 -0.37 - 277.1139 C19H18P+ 1 277.1141 -0.59 -PK$NUM_PEAK: 20 -PK$PEAK: m/z int. rel.int. - 79.0542 10954.5 12 - 91.0541 18221.7 20 - 107.0044 18887.8 21 - 108.0123 253511.2 291 - 109.0201 4130.5 4 - 141.07 16422.8 18 - 152.062 36568.1 42 - 154.0772 4821.7 5 - 159.0359 3917 4 - 165.0696 18767.2 21 - 170.0283 5907.2 6 - 183.0356 868187.4 999 - 185.0512 168249.8 193 - 196.0439 5143.6 5 - 197.0514 9240.9 10 - 199.0673 4524.4 5 - 261.0824 147110 169 - 262.0911 40715.3 46 - 263.0983 40527.2 46 - 277.1139 55598 63 -// diff --git a/UFZ/MSBNK-UFZ-WANA307625AF82PM.txt b/UFZ/MSBNK-UFZ-WANA307625AF82PM.txt deleted file mode 100644 index 108197a21f2..00000000000 --- a/UFZ/MSBNK-UFZ-WANA307625AF82PM.txt +++ /dev/null @@ -1,82 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA307625AF82PM -RECORD_TITLE: (Methoxymethyl)triphenylphosphonium; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: (Methoxymethyl)triphenylphosphonium -CH$NAME: methoxymethyl(triphenyl)phosphanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C20H20OP -CH$EXACT_MASS: 307.124628310091 -CH$SMILES: COC[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 -CH$IUPAC: InChI=1S/C20H20OP/c1-21-17-22(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16H,17H2,1H3/q+1 -CH$LINK: PUBCHEM CID:2723799 -CH$LINK: INCHIKEY SDMCZCALYDCRBH-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 2005990 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 7.556 min -MS$FOCUSED_ION: BASE_PEAK 307.1254 -MS$FOCUSED_ION: PRECURSOR_M/Z 307.1246 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 25181494 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-001i-0900000000-1dc704dc372610fcb230 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 79.0543 C6H7+ 1 79.0542 0.3 - 91.0543 C7H7+ 1 91.0542 0.33 - 107.0045 C6H4P+ 1 107.0045 0.16 - 108.0124 C6H5P+ 1 108.0123 0.15 - 141.0699 C11H9+ 1 141.0699 0.47 - 152.0621 C12H8+ 1 152.0621 0.13 - 154.0774 C12H10+ 1 154.0777 -2.18 - 159.0358 C10H8P+ 1 159.0358 -0.3 - 165.0698 C13H9+ 1 165.0699 -0.2 - 170.0282 C11H7P+ 1 170.028 1.32 - 183.0357 C12H8P+ 1 183.0358 -0.54 - 185.0513 C12H10P+ 1 185.0515 -0.7 - 195.0361 C13H8P+ 1 195.0358 1.26 - 196.0437 C13H9P+ 1 196.0436 0.5 - 197.051 C13H10P+ 1 197.0515 -2.34 - 199.0665 C13H12P+ 1 199.0671 -3.27 - 261.0825 C18H14P+ 1 261.0828 -0.85 - 262.0909 C18H15P+ 1 262.0906 1.08 - 263.0983 C18H16P+ 1 263.0984 -0.26 - 277.1141 C19H18P+ 1 277.1141 0.07 -PK$NUM_PEAK: 20 -PK$PEAK: m/z int. rel.int. - 79.0543 3455.8 5 - 91.0543 7502 12 - 107.0045 27568 47 - 108.0124 118862.1 203 - 141.0699 11249.6 19 - 152.0621 23899.2 40 - 154.0774 3746 6 - 159.0358 3304 5 - 165.0698 9291.9 15 - 170.0282 7052.1 12 - 183.0357 584393.7 999 - 185.0513 58693.8 100 - 195.0361 2047.7 3 - 196.0437 3384.7 5 - 197.051 1919.1 3 - 199.0665 4379 7 - 261.0825 40608.9 69 - 262.0909 4075.1 6 - 263.0983 7380.8 12 - 277.1141 7329.3 12 -// diff --git a/UFZ/MSBNK-UFZ-WANA310601AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA310601AD6CPM.txt deleted file mode 100644 index 83f752a627a..00000000000 --- a/UFZ/MSBNK-UFZ-WANA310601AD6CPM.txt +++ /dev/null @@ -1,47 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA310601AD6CPM -RECORD_TITLE: Methyltriphenylphosphonium; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Methyltriphenylphosphonium -CH$NAME: Triphenylmethylphosphonium -CH$NAME: methyl(triphenyl)phosphanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C19H18P -CH$EXACT_MASS: 277.114063626091 -CH$SMILES: C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 -CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 -CH$LINK: CAS 21176-92-1 -CH$LINK: PUBCHEM CID:74506 -CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 67087 -CH$LINK: COMPTOX DTXSID20166591 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 7.049 min -MS$FOCUSED_ION: BASE_PEAK 277.115 -MS$FOCUSED_ION: PRECURSOR_M/Z 277.1141 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 54319980 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-004i-0090000000-6ed5990f4e5be6ae0c41 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 277.1139 C19H18P+ 1 277.1141 -0.53 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. - 277.1139 13791195 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA310603B085PM.txt b/UFZ/MSBNK-UFZ-WANA310603B085PM.txt deleted file mode 100644 index dd7311f8134..00000000000 --- a/UFZ/MSBNK-UFZ-WANA310603B085PM.txt +++ /dev/null @@ -1,47 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA310603B085PM -RECORD_TITLE: Methyltriphenylphosphonium; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Methyltriphenylphosphonium -CH$NAME: Triphenylmethylphosphonium -CH$NAME: methyl(triphenyl)phosphanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C19H18P -CH$EXACT_MASS: 277.114063626091 -CH$SMILES: C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 -CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 -CH$LINK: CAS 21176-92-1 -CH$LINK: PUBCHEM CID:74506 -CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 67087 -CH$LINK: COMPTOX DTXSID20166591 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 7.049 min -MS$FOCUSED_ION: BASE_PEAK 277.115 -MS$FOCUSED_ION: PRECURSOR_M/Z 277.1141 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 54319980 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-004i-0090000000-4757f82cb5e492c5d909 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 277.114 C19H18P+ 1 277.1141 -0.09 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. - 277.114 14071792 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA310605070APM.txt b/UFZ/MSBNK-UFZ-WANA310605070APM.txt deleted file mode 100644 index dca816f3aa7..00000000000 --- a/UFZ/MSBNK-UFZ-WANA310605070APM.txt +++ /dev/null @@ -1,47 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA310605070APM -RECORD_TITLE: Methyltriphenylphosphonium; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Methyltriphenylphosphonium -CH$NAME: Triphenylmethylphosphonium -CH$NAME: methyl(triphenyl)phosphanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C19H18P -CH$EXACT_MASS: 277.114063626091 -CH$SMILES: C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 -CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 -CH$LINK: CAS 21176-92-1 -CH$LINK: PUBCHEM CID:74506 -CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 67087 -CH$LINK: COMPTOX DTXSID20166591 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 7.049 min -MS$FOCUSED_ION: BASE_PEAK 277.115 -MS$FOCUSED_ION: PRECURSOR_M/Z 277.1141 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 54319980 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-004i-0090000000-112cac893317981a0abb -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 277.1141 C19H18P+ 1 277.1141 0.02 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. - 277.1141 12523709 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA310611C9CFPM.txt b/UFZ/MSBNK-UFZ-WANA310611C9CFPM.txt deleted file mode 100644 index a4b8a1b46f6..00000000000 --- a/UFZ/MSBNK-UFZ-WANA310611C9CFPM.txt +++ /dev/null @@ -1,47 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA310611C9CFPM -RECORD_TITLE: Methyltriphenylphosphonium; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Methyltriphenylphosphonium -CH$NAME: Triphenylmethylphosphonium -CH$NAME: methyl(triphenyl)phosphanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C19H18P -CH$EXACT_MASS: 277.114063626091 -CH$SMILES: C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 -CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 -CH$LINK: CAS 21176-92-1 -CH$LINK: PUBCHEM CID:74506 -CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 67087 -CH$LINK: COMPTOX DTXSID20166591 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 7.091 min -MS$FOCUSED_ION: BASE_PEAK 277.1151 -MS$FOCUSED_ION: PRECURSOR_M/Z 277.1141 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 39546268 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-004i-0090000000-57e9d32521a1e577842a -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 277.1144 C19H18P+ 1 277.1141 1.06 -PK$NUM_PEAK: 1 -PK$PEAK: m/z int. rel.int. - 277.1144 9745659 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA310613D9F1PM.txt b/UFZ/MSBNK-UFZ-WANA310613D9F1PM.txt deleted file mode 100644 index 8fd01d10e80..00000000000 --- a/UFZ/MSBNK-UFZ-WANA310613D9F1PM.txt +++ /dev/null @@ -1,55 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA310613D9F1PM -RECORD_TITLE: Methyltriphenylphosphonium; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Methyltriphenylphosphonium -CH$NAME: Triphenylmethylphosphonium -CH$NAME: methyl(triphenyl)phosphanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C19H18P -CH$EXACT_MASS: 277.114063626091 -CH$SMILES: C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 -CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 -CH$LINK: CAS 21176-92-1 -CH$LINK: PUBCHEM CID:74506 -CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 67087 -CH$LINK: COMPTOX DTXSID20166591 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 7.091 min -MS$FOCUSED_ION: BASE_PEAK 277.1151 -MS$FOCUSED_ION: PRECURSOR_M/Z 277.1141 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 39546268 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-004i-0090000000-cffe30bbe1fa6d99239c -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 108.0123 C6H5P+ 1 108.0123 0.09 - 200.0741 C13H13P+ 1 200.0749 -3.95 - 261.0832 C18H14P+ 1 261.0828 1.71 - 262.0908 C18H15P+ 1 262.0906 0.96 - 277.1143 C19H18P+ 1 277.1141 0.84 -PK$NUM_PEAK: 5 -PK$PEAK: m/z int. rel.int. - 108.0123 11576.7 1 - 200.0741 9564.3 1 - 261.0832 9093.4 1 - 262.0908 68900.4 7 - 277.1143 8744157 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA3106155BE0PM.txt b/UFZ/MSBNK-UFZ-WANA3106155BE0PM.txt deleted file mode 100644 index 4db5803d6bd..00000000000 --- a/UFZ/MSBNK-UFZ-WANA3106155BE0PM.txt +++ /dev/null @@ -1,61 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA3106155BE0PM -RECORD_TITLE: Methyltriphenylphosphonium; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Methyltriphenylphosphonium -CH$NAME: Triphenylmethylphosphonium -CH$NAME: methyl(triphenyl)phosphanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C19H18P -CH$EXACT_MASS: 277.114063626091 -CH$SMILES: C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 -CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 -CH$LINK: CAS 21176-92-1 -CH$LINK: PUBCHEM CID:74506 -CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 67087 -CH$LINK: COMPTOX DTXSID20166591 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 7.091 min -MS$FOCUSED_ION: BASE_PEAK 277.1151 -MS$FOCUSED_ION: PRECURSOR_M/Z 277.1141 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 39546268 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-004i-0090000000-80c3e80cd71aa64fc17f -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 108.0124 C6H5P+ 1 108.0123 0.59 - 183.0357 C12H8P+ 1 183.0358 -0.44 - 184.0435 C12H9P+ 1 184.0436 -0.59 - 185.0514 C12H10P+ 1 185.0515 -0.12 - 200.075 C13H13P+ 1 200.0749 0.55 - 261.0831 C18H14P+ 1 261.0828 1.24 - 262.0911 C18H15P+ 1 262.0906 1.89 - 277.1144 C19H18P+ 1 277.1141 1.17 -PK$NUM_PEAK: 8 -PK$PEAK: m/z int. rel.int. - 108.0124 130132.4 23 - 183.0357 23011 4 - 184.0435 53249.9 9 - 185.0514 42575.2 7 - 200.075 24171.1 4 - 261.0831 125734.5 23 - 262.0911 291061.1 53 - 277.1144 5434300 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA3106213166PM.txt b/UFZ/MSBNK-UFZ-WANA3106213166PM.txt deleted file mode 100644 index ffbf1b72141..00000000000 --- a/UFZ/MSBNK-UFZ-WANA3106213166PM.txt +++ /dev/null @@ -1,81 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA3106213166PM -RECORD_TITLE: Methyltriphenylphosphonium; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Methyltriphenylphosphonium -CH$NAME: Triphenylmethylphosphonium -CH$NAME: methyl(triphenyl)phosphanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C19H18P -CH$EXACT_MASS: 277.114063626091 -CH$SMILES: C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 -CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 -CH$LINK: CAS 21176-92-1 -CH$LINK: PUBCHEM CID:74506 -CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 67087 -CH$LINK: COMPTOX DTXSID20166591 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 7.138 min -MS$FOCUSED_ION: BASE_PEAK 277.1149 -MS$FOCUSED_ION: PRECURSOR_M/Z 277.1141 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 13993600 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-004i-0290000000-33372b23e740a804995e -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 79.0542 C6H7+ 1 79.0542 0.2 - 91.0544 C7H7+ 1 91.0542 1.42 - 107.0046 C6H4P+ 1 107.0045 1.15 - 108.0124 C6H5P+ 1 108.0123 0.36 - 121.0202 C7H6P+ 1 121.0202 0.62 - 123.0357 C7H8P+ 1 123.0358 -0.87 - 152.0623 C12H8+ 1 152.0621 1.33 - 154.0778 C12H10+ 1 154.0777 0.4 - 155.0854 C12H11+ 1 155.0855 -1.09 - 183.0358 C12H8P+ 1 183.0358 -0.29 - 184.0436 C12H9P+ 1 184.0436 -0.05 - 185.0514 C12H10P+ 1 185.0515 -0.45 - 199.067 C13H12P+ 1 199.0671 -0.74 - 200.075 C13H13P+ 1 200.0749 0.12 - 230.1096 C18H14+ 1 230.109 2.55 - 261.0828 C18H14P+ 1 261.0828 0.08 - 262.0907 C18H15P+ 1 262.0906 0.38 - 277.1141 C19H18P+ 1 277.1141 -0.04 -PK$NUM_PEAK: 18 -PK$PEAK: m/z int. rel.int. - 79.0542 29237.5 9 - 91.0544 13151.9 4 - 107.0046 13866.4 4 - 108.0124 487869.3 163 - 121.0202 13421.4 4 - 123.0357 5260 1 - 152.0623 3621.2 1 - 154.0778 9108 3 - 155.0854 5998.9 2 - 183.0358 178455.2 59 - 184.0436 137749.2 46 - 185.0514 248789.4 83 - 199.067 36583 12 - 200.075 64915.6 21 - 230.1096 3469 1 - 261.0828 425905.3 142 - 262.0907 453169 151 - 277.1141 2980488 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA3106237762PM.txt b/UFZ/MSBNK-UFZ-WANA3106237762PM.txt deleted file mode 100644 index 1d7021969b5..00000000000 --- a/UFZ/MSBNK-UFZ-WANA3106237762PM.txt +++ /dev/null @@ -1,83 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA3106237762PM -RECORD_TITLE: Methyltriphenylphosphonium; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Methyltriphenylphosphonium -CH$NAME: Triphenylmethylphosphonium -CH$NAME: methyl(triphenyl)phosphanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C19H18P -CH$EXACT_MASS: 277.114063626091 -CH$SMILES: C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 -CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 -CH$LINK: CAS 21176-92-1 -CH$LINK: PUBCHEM CID:74506 -CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 67087 -CH$LINK: COMPTOX DTXSID20166591 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 7.138 min -MS$FOCUSED_ION: BASE_PEAK 277.1149 -MS$FOCUSED_ION: PRECURSOR_M/Z 277.1141 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 13993600 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-06w9-0980000000-ecd4534541d443bdc532 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 79.0543 C6H7+ 1 79.0542 0.78 - 91.0544 C7H7+ 1 91.0542 1.75 - 107.0046 C6H4P+ 1 107.0045 1.22 - 108.0124 C6H5P+ 1 108.0123 0.79 - 121.0203 C7H6P+ 1 121.0202 1.25 - 123.0362 C7H8P+ 1 123.0358 2.78 - 141.0704 C11H9+ 1 141.0699 3.82 - 152.0621 C12H8+ 1 152.0621 0.03 - 154.0779 C12H10+ 1 154.0777 0.99 - 155.0856 C12H11+ 1 155.0855 0.28 - 183.0359 C12H8P+ 1 183.0358 0.46 - 184.0438 C12H9P+ 1 184.0436 0.86 - 185.0514 C12H10P+ 1 185.0515 -0.12 - 199.0671 C13H12P+ 1 199.0671 0.18 - 200.0751 C13H13P+ 1 200.0749 0.65 - 230.1096 C18H14+ 1 230.109 2.49 - 261.0829 C18H14P+ 1 261.0828 0.43 - 262.091 C18H15P+ 1 262.0906 1.66 - 277.1142 C19H18P+ 1 277.1141 0.4 -PK$NUM_PEAK: 19 -PK$PEAK: m/z int. rel.int. - 79.0543 40979.8 38 - 91.0544 18631 17 - 107.0046 38756.2 36 - 108.0124 664882.1 624 - 121.0203 19545.2 18 - 123.0362 6940.8 6 - 141.0704 3397.8 3 - 152.0621 11994.2 11 - 154.0779 18823.8 17 - 155.0856 6081.6 5 - 183.0359 568090.9 533 - 184.0438 127994.1 120 - 185.0514 477166.9 447 - 199.0671 68919.2 64 - 200.0751 61202.4 57 - 230.1096 5177.7 4 - 261.0829 509309.9 478 - 262.091 254878.1 239 - 277.1142 1064307.8 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA310625AF82PM.txt b/UFZ/MSBNK-UFZ-WANA310625AF82PM.txt deleted file mode 100644 index 08bc18d7af4..00000000000 --- a/UFZ/MSBNK-UFZ-WANA310625AF82PM.txt +++ /dev/null @@ -1,79 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA310625AF82PM -RECORD_TITLE: Methyltriphenylphosphonium; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Methyltriphenylphosphonium -CH$NAME: Triphenylmethylphosphonium -CH$NAME: methyl(triphenyl)phosphanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C19H18P -CH$EXACT_MASS: 277.114063626091 -CH$SMILES: C[P+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1 -CH$IUPAC: InChI=1S/C19H18P/c1-20(17-11-5-2-6-12-17,18-13-7-3-8-14-18)19-15-9-4-10-16-19/h2-16H,1H3/q+1 -CH$LINK: CAS 21176-92-1 -CH$LINK: PUBCHEM CID:74506 -CH$LINK: INCHIKEY AZFQCTBZOPUVOW-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 67087 -CH$LINK: COMPTOX DTXSID20166591 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-290 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 7.138 min -MS$FOCUSED_ION: BASE_PEAK 277.1149 -MS$FOCUSED_ION: PRECURSOR_M/Z 277.1141 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 13993600 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-053r-0920000000-874b520ea80f0959d15a -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 79.0543 C6H7+ 1 79.0542 1.17 - 91.0544 C7H7+ 1 91.0542 1.42 - 107.0047 C6H4P+ 1 107.0045 1.65 - 108.0125 C6H5P+ 1 108.0123 1.07 - 121.0203 C7H6P+ 1 121.0202 1.32 - 123.036 C7H8P+ 1 123.0358 1.92 - 141.0701 C11H9+ 1 141.0699 1.76 - 152.0622 C12H8+ 1 152.0621 1.03 - 154.0779 C12H10+ 1 154.0777 1.39 - 183.0359 C12H8P+ 1 183.0358 0.71 - 185.0514 C12H10P+ 1 185.0515 -0.21 - 199.0672 C13H12P+ 1 199.0671 0.41 - 200.0752 C13H13P+ 1 200.0749 1.19 - 230.109 C18H14+ 1 230.109 -0.17 - 261.0829 C18H14P+ 1 261.0828 0.55 - 262.0917 C18H15P+ 1 262.0906 4.34 - 277.1142 C19H18P+ 1 277.1141 0.62 -PK$NUM_PEAK: 17 -PK$PEAK: m/z int. rel.int. - 79.0543 34799 32 - 91.0544 20541.9 19 - 107.0047 69151.8 64 - 108.0125 591679.1 549 - 121.0203 22247.5 20 - 123.036 7600.9 7 - 141.0701 12579.2 11 - 152.0622 32143.9 29 - 154.0779 20843 19 - 183.0359 1074710.6 999 - 185.0514 463378 430 - 199.0672 80980.5 75 - 200.0752 29780.9 27 - 230.109 3041.1 2 - 261.0829 327795.2 304 - 262.0917 79691.6 74 - 277.1142 273137.5 253 -// diff --git a/UFZ/MSBNK-UFZ-WANA410601AD6CPM.txt b/UFZ/MSBNK-UFZ-WANA410601AD6CPM.txt deleted file mode 100644 index d3ac187432e..00000000000 --- a/UFZ/MSBNK-UFZ-WANA410601AD6CPM.txt +++ /dev/null @@ -1,48 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA410601AD6CPM -RECORD_TITLE: Benzyldimethyltetradecylammonium; LC-ESI-ITFT; MS2; CE: 10%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Benzyldimethyltetradecylammonium -CH$NAME: benzyl-dimethyl-tetradecylazanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C23H42N -CH$EXACT_MASS: 332.331176764091 -CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 -CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 -CH$LINK: CAS 5285-67-6 -CH$LINK: PUBCHEM CID:8756 -CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 8426 -CH$LINK: COMPTOX DTXSID3048360 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 12.031 min -MS$FOCUSED_ION: BASE_PEAK 332.3316 -MS$FOCUSED_ION: PRECURSOR_M/Z 332.3312 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 16831178 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-001i-0009000000-17c80f78914f78aeea56 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 91.0542 C7H7+ 1 91.0542 -0.75 - 332.3308 C23H42N+ 1 332.3312 -1.24 -PK$NUM_PEAK: 2 -PK$PEAK: m/z int. rel.int. - 91.0542 4244 2 - 332.3308 1431731.8 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA410603B085PM.txt b/UFZ/MSBNK-UFZ-WANA410603B085PM.txt deleted file mode 100644 index 2faeb037198..00000000000 --- a/UFZ/MSBNK-UFZ-WANA410603B085PM.txt +++ /dev/null @@ -1,50 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA410603B085PM -RECORD_TITLE: Benzyldimethyltetradecylammonium; LC-ESI-ITFT; MS2; CE: 20%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Benzyldimethyltetradecylammonium -CH$NAME: benzyl-dimethyl-tetradecylazanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C23H42N -CH$EXACT_MASS: 332.331176764091 -CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 -CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 -CH$LINK: CAS 5285-67-6 -CH$LINK: PUBCHEM CID:8756 -CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 8426 -CH$LINK: COMPTOX DTXSID3048360 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 12.031 min -MS$FOCUSED_ION: BASE_PEAK 332.3316 -MS$FOCUSED_ION: PRECURSOR_M/Z 332.3312 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 16831178 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-001i-0009000000-73cdb4673bcb281804f4 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 91.0546 C7H7+ 1 91.0542 3.95 - 240.2692 C16H34N+ 1 240.2686 2.61 - 332.3314 C23H42N+ 1 332.3312 0.69 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. - 91.0546 2434.2 2 - 240.2692 1554.9 1 - 332.3314 1031944.1 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA410605070APM.txt b/UFZ/MSBNK-UFZ-WANA410605070APM.txt deleted file mode 100644 index 7b10eb8bcaf..00000000000 --- a/UFZ/MSBNK-UFZ-WANA410605070APM.txt +++ /dev/null @@ -1,50 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA410605070APM -RECORD_TITLE: Benzyldimethyltetradecylammonium; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Benzyldimethyltetradecylammonium -CH$NAME: benzyl-dimethyl-tetradecylazanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C23H42N -CH$EXACT_MASS: 332.331176764091 -CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 -CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 -CH$LINK: CAS 5285-67-6 -CH$LINK: PUBCHEM CID:8756 -CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 8426 -CH$LINK: COMPTOX DTXSID3048360 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 12.031 min -MS$FOCUSED_ION: BASE_PEAK 332.3316 -MS$FOCUSED_ION: PRECURSOR_M/Z 332.3312 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 16831178 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-001i-0009000000-e58a09fa151d192c2359 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 91.0541 C7H7+ 1 91.0542 -1.16 - 240.2681 C16H34N+ 1 240.2686 -2.16 - 332.3308 C23H42N+ 1 332.3312 -1.15 -PK$NUM_PEAK: 3 -PK$PEAK: m/z int. rel.int. - 91.0541 52125.1 58 - 240.2681 92265.5 102 - 332.3308 894914.5 999 -// diff --git a/UFZ/MSBNK-UFZ-WANA4106213166PM.txt b/UFZ/MSBNK-UFZ-WANA4106213166PM.txt deleted file mode 100644 index 2f171f11bc7..00000000000 --- a/UFZ/MSBNK-UFZ-WANA4106213166PM.txt +++ /dev/null @@ -1,56 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA4106213166PM -RECORD_TITLE: Benzyldimethyltetradecylammonium; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Benzyldimethyltetradecylammonium -CH$NAME: benzyl-dimethyl-tetradecylazanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C23H42N -CH$EXACT_MASS: 332.331176764091 -CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 -CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 -CH$LINK: CAS 5285-67-6 -CH$LINK: PUBCHEM CID:8756 -CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 8426 -CH$LINK: COMPTOX DTXSID3048360 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 11.950 min -MS$FOCUSED_ION: BASE_PEAK 332.3314 -MS$FOCUSED_ION: PRECURSOR_M/Z 332.3312 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 24419804 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-0006-9000000000-2d3c90548b40bfb02a4e -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 57.0697 C4H9+ 1 57.0699 -3.3 - 58.0649 C3H8N+ 1 58.0651 -4.05 - 71.0853 C5H11+ 1 71.0855 -2.81 - 72.0806 C4H10N+ 1 72.0808 -1.82 - 91.0542 C7H7+ 1 91.0542 -0.26 - 240.2684 C16H34N+ 1 240.2686 -0.68 -PK$NUM_PEAK: 6 -PK$PEAK: m/z int. rel.int. - 57.0697 76515.7 8 - 58.0649 2218689.5 242 - 71.0853 24977.1 2 - 72.0806 43268.8 4 - 91.0542 9150445 999 - 240.2684 841740.5 91 -// diff --git a/UFZ/MSBNK-UFZ-WANA4106237762PM.txt b/UFZ/MSBNK-UFZ-WANA4106237762PM.txt deleted file mode 100644 index 4aabc971698..00000000000 --- a/UFZ/MSBNK-UFZ-WANA4106237762PM.txt +++ /dev/null @@ -1,58 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA4106237762PM -RECORD_TITLE: Benzyldimethyltetradecylammonium; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Benzyldimethyltetradecylammonium -CH$NAME: benzyl-dimethyl-tetradecylazanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C23H42N -CH$EXACT_MASS: 332.331176764091 -CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 -CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 -CH$LINK: CAS 5285-67-6 -CH$LINK: PUBCHEM CID:8756 -CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 8426 -CH$LINK: COMPTOX DTXSID3048360 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 11.950 min -MS$FOCUSED_ION: BASE_PEAK 332.3314 -MS$FOCUSED_ION: PRECURSOR_M/Z 332.3312 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 24419804 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-0006-9000000000-09b7610a0fc88403df0d -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 57.0697 C4H9+ 1 57.0699 -3.24 - 58.0649 C3H8N+ 1 58.0651 -4.25 - 65.0385 C5H5+ 1 65.0386 -1.01 - 71.0855 C5H11+ 1 71.0855 -0.45 - 72.0807 C4H10N+ 1 72.0808 -1.71 - 91.0542 C7H7+ 1 91.0542 -0.43 - 240.2684 C16H34N+ 1 240.2686 -0.81 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. - 57.0697 121497.3 10 - 58.0649 2347348 201 - 65.0385 41868.1 3 - 71.0855 48480.1 4 - 72.0807 73643.7 6 - 91.0542 11626516 999 - 240.2684 343431.4 29 -// diff --git a/UFZ/MSBNK-UFZ-WANA410625AF82PM.txt b/UFZ/MSBNK-UFZ-WANA410625AF82PM.txt deleted file mode 100644 index 82cd7a28552..00000000000 --- a/UFZ/MSBNK-UFZ-WANA410625AF82PM.txt +++ /dev/null @@ -1,58 +0,0 @@ -ACCESSION: MSBNK-UFZ-WANA410625AF82PM -RECORD_TITLE: Benzyldimethyltetradecylammonium; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M]+ -DATE: 2023.08.13 -AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany -LICENSE: CC0 -COPYRIGHT: Copyright (C) 2023 -COMMENT: CONFIDENCE Reference Standard (Level 1) -CH$NAME: Benzyldimethyltetradecylammonium -CH$NAME: benzyl-dimethyl-tetradecylazanium -CH$COMPOUND_CLASS: N/A; Environmental Standard -CH$FORMULA: C23H42N -CH$EXACT_MASS: 332.331176764091 -CH$SMILES: CCCCCCCCCCCCCC[N+](C)(C)CC1=CC=CC=C1 -CH$IUPAC: InChI=1S/C23H42N/c1-4-5-6-7-8-9-10-11-12-13-14-18-21-24(2,3)22-23-19-16-15-17-20-23/h15-17,19-20H,4-14,18,21-22H2,1-3H3/q+1 -CH$LINK: CAS 5285-67-6 -CH$LINK: PUBCHEM CID:8756 -CH$LINK: INCHIKEY WNBGYVXHFTYOBY-UHFFFAOYSA-N -CH$LINK: CHEMSPIDER 8426 -CH$LINK: COMPTOX DTXSID3048360 -AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific -AC$INSTRUMENT_TYPE: LC-ESI-ITFT -AC$MASS_SPECTROMETRY: MS_TYPE MS2 -AC$MASS_SPECTROMETRY: ION_MODE POSITIVE -AC$MASS_SPECTROMETRY: IONIZATION ESI -AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD -AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal) -AC$MASS_SPECTROMETRY: RESOLUTION 15000 -AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-345 -AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm -AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min -AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min -AC$CHROMATOGRAPHY: RETENTION_TIME 11.950 min -MS$FOCUSED_ION: BASE_PEAK 332.3314 -MS$FOCUSED_ION: PRECURSOR_M/Z 332.3312 -MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ -MS$FOCUSED_ION: PRECURSOR_INTENSITY 24419804 -MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 -MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included -MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2 -PK$SPLASH: splash10-0006-9000000000-fc0c6862b5c74fa36a86 -PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) - 57.0696 C4H9+ 1 57.0699 -4.77 - 58.0649 C3H8N+ 1 58.0651 -4.71 - 65.0384 C5H5+ 1 65.0386 -2.89 - 71.0853 C5H11+ 1 71.0855 -2.6 - 72.0807 C4H10N+ 1 72.0808 -1.71 - 91.0541 C7H7+ 1 91.0542 -0.85 - 240.2681 C16H34N+ 1 240.2686 -1.89 -PK$NUM_PEAK: 7 -PK$PEAK: m/z int. rel.int. - 57.0696 124151.2 10 - 58.0649 2136617.2 181 - 65.0384 88738.6 7 - 71.0853 41621.1 3 - 72.0807 84043.4 7 - 91.0541 11767600 999 - 240.2681 70441.4 5 -// From 1de68d279ad5b526dcdc66691ffe41f4a90e9a3d Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Mon, 14 Aug 2023 13:29:27 +0200 Subject: [PATCH 18/24] Fix some broken CAS numbers --- CASMI_2016/MSBNK-CASMI_2016-SM814501.txt | 2 +- CASMI_2016/MSBNK-CASMI_2016-SM824351.txt | 2 +- CASMI_2016/MSBNK-CASMI_2016-SM842702.txt | 2 +- CASMI_2016/MSBNK-CASMI_2016-SM843003.txt | 2 +- CASMI_2016/MSBNK-CASMI_2016-SM843053.txt | 2 +- CASMI_2016/MSBNK-CASMI_2016-SM852303.txt | 2 +- CASMI_2016/MSBNK-CASMI_2016-SM861402.txt | 2 +- CASMI_2016/MSBNK-CASMI_2016-SM865801.txt | 2 +- CASMI_2016/MSBNK-CASMI_2016-SM865851.txt | 2 +- CASMI_2016/MSBNK-CASMI_2016-SM871101.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142401.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142402.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142403.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142404.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142405.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142406.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142407.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142408.txt | 2 +- Eawag/MSBNK-Eawag-EQ01142409.txt | 2 +- RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-CB000161.txt | 1 - RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA00545.txt | 1 - RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA00546.txt | 1 - RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA00547.txt | 1 - RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA00548.txt | 1 - RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA03301.txt | 1 - RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA03302.txt | 1 - RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA03303.txt | 1 - RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA03304.txt | 1 - UFZ/MSBNK-UFZ-UF401101.txt | 2 +- UFZ/MSBNK-UFZ-UF401102.txt | 2 +- UFZ/MSBNK-UFZ-UF401103.txt | 2 +- UFZ/MSBNK-UFZ-UF401104.txt | 2 +- UFZ/MSBNK-UFZ-UF401301.txt | 2 +- UFZ/MSBNK-UFZ-UF401302.txt | 2 +- UFZ/MSBNK-UFZ-UF401303.txt | 2 +- UFZ/MSBNK-UFZ-UF401304.txt | 2 +- UFZ/MSBNK-UFZ-UF401351.txt | 2 +- UFZ/MSBNK-UFZ-UF401353.txt | 2 +- UFZ/MSBNK-UFZ-UF401354.txt | 2 +- UFZ/MSBNK-UFZ-UF404701.txt | 2 +- UFZ/MSBNK-UFZ-UF404702.txt | 2 +- UFZ/MSBNK-UFZ-UF404703.txt | 2 +- UFZ/MSBNK-UFZ-UF404704.txt | 2 +- UFZ/MSBNK-UFZ-UF405201.txt | 2 +- UFZ/MSBNK-UFZ-UF405202.txt | 2 +- UFZ/MSBNK-UFZ-UF405203.txt | 2 +- UFZ/MSBNK-UFZ-UF405204.txt | 2 +- UFZ/MSBNK-UFZ-UF405251.txt | 2 +- UFZ/MSBNK-UFZ-UF405252.txt | 2 +- UFZ/MSBNK-UFZ-UF405253.txt | 2 +- UFZ/MSBNK-UFZ-UF405254.txt | 2 +- 51 files changed, 42 insertions(+), 51 deletions(-) diff --git a/CASMI_2016/MSBNK-CASMI_2016-SM814501.txt b/CASMI_2016/MSBNK-CASMI_2016-SM814501.txt index 1e6376cb5a7..02ef01fe00c 100644 --- a/CASMI_2016/MSBNK-CASMI_2016-SM814501.txt +++ b/CASMI_2016/MSBNK-CASMI_2016-SM814501.txt @@ -14,7 +14,7 @@ CH$FORMULA: C12H10O2 CH$EXACT_MASS: 186.06808 CH$SMILES: COC1=C(C=O)C2=CC=CC=C2C=C1 CH$IUPAC: InChI=1S/C12H10O2/c1-14-12-7-6-9-4-2-3-5-10(9)11(12)8-13/h2-8H,1H3 -CH$LINK: CAS 1/12/5392 +CH$LINK: CAS 5392-12-1 CH$LINK: PUBCHEM CID:79352 CH$LINK: INCHIKEY YIQGLTKAOHRZOL-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 71672 diff --git a/CASMI_2016/MSBNK-CASMI_2016-SM824351.txt b/CASMI_2016/MSBNK-CASMI_2016-SM824351.txt index caf606453ca..6083c97c22a 100644 --- a/CASMI_2016/MSBNK-CASMI_2016-SM824351.txt +++ b/CASMI_2016/MSBNK-CASMI_2016-SM824351.txt @@ -14,7 +14,7 @@ CH$FORMULA: C13H7Cl4NO2 CH$EXACT_MASS: 348.92309 CH$SMILES: OC1=C(Cl)C(Cl)=C(Cl)C(Cl)=C1C(=O)NC1=CC=CC=C1 CH$IUPAC: InChI=1S/C13H7Cl4NO2/c14-8-7(12(19)11(17)10(16)9(8)15)13(20)18-6-4-2-1-3-5-6/h1-5,19H,(H,18,20) -CH$LINK: CAS 5/07/7426 +CH$LINK: CAS 7426-07-5 CH$LINK: CHEBI 9473 CH$LINK: KEGG C11274 CH$LINK: PUBCHEM CID:124579 diff --git a/CASMI_2016/MSBNK-CASMI_2016-SM842702.txt b/CASMI_2016/MSBNK-CASMI_2016-SM842702.txt index b0db18f89d9..19340328359 100644 --- a/CASMI_2016/MSBNK-CASMI_2016-SM842702.txt +++ b/CASMI_2016/MSBNK-CASMI_2016-SM842702.txt @@ -14,7 +14,7 @@ CH$FORMULA: C13H18N2O2 CH$EXACT_MASS: 234.13683 CH$SMILES: O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1 CH$IUPAC: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) -CH$LINK: CAS 1/08/2164 +CH$LINK: CAS 2164-08-1 CH$LINK: CHEBI 6407 CH$LINK: KEGG C11200 CH$LINK: PUBCHEM CID:16559 diff --git a/CASMI_2016/MSBNK-CASMI_2016-SM843003.txt b/CASMI_2016/MSBNK-CASMI_2016-SM843003.txt index 88456dc9568..dc4c3563ab0 100644 --- a/CASMI_2016/MSBNK-CASMI_2016-SM843003.txt +++ b/CASMI_2016/MSBNK-CASMI_2016-SM843003.txt @@ -15,7 +15,7 @@ CH$FORMULA: C7H6Cl2N2O CH$EXACT_MASS: 203.98572 CH$SMILES: NC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) -CH$LINK: CAS 8/02/2327 +CH$LINK: CAS 2327-02-8 CH$LINK: CHEBI 83464 CH$LINK: PUBCHEM CID:16854 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N diff --git a/CASMI_2016/MSBNK-CASMI_2016-SM843053.txt b/CASMI_2016/MSBNK-CASMI_2016-SM843053.txt index 578ba025494..cd05818c5db 100644 --- a/CASMI_2016/MSBNK-CASMI_2016-SM843053.txt +++ b/CASMI_2016/MSBNK-CASMI_2016-SM843053.txt @@ -15,7 +15,7 @@ CH$FORMULA: C7H6Cl2N2O CH$EXACT_MASS: 203.98572 CH$SMILES: NC(=O)Nc1ccc(Cl)c(Cl)c1 CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) -CH$LINK: CAS 8/02/2327 +CH$LINK: CAS 2327-02-8 CH$LINK: CHEBI 83464 CH$LINK: PUBCHEM CID:16854 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N diff --git a/CASMI_2016/MSBNK-CASMI_2016-SM852303.txt b/CASMI_2016/MSBNK-CASMI_2016-SM852303.txt index 065d8d71427..1eda0e3410d 100644 --- a/CASMI_2016/MSBNK-CASMI_2016-SM852303.txt +++ b/CASMI_2016/MSBNK-CASMI_2016-SM852303.txt @@ -14,7 +14,7 @@ CH$FORMULA: C25H35NO5 CH$EXACT_MASS: 429.25152 CH$SMILES: CCN(CCCCOC(=O)C1=CC(OC)=C(OC)C=C1)C(C)CC1=CC=C(OC)C=C1 CH$IUPAC: InChI=1S/C25H35NO5/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5/h9-14,18-19H,6-8,15-17H2,1-5H3 -CH$LINK: CAS 7/06/3625 +CH$LINK: CAS 3625-06-7 CH$LINK: KEGG D08160 CH$LINK: PUBCHEM CID:4031 CH$LINK: INCHIKEY VYVKHNNGDFVQGA-UHFFFAOYSA-N diff --git a/CASMI_2016/MSBNK-CASMI_2016-SM861402.txt b/CASMI_2016/MSBNK-CASMI_2016-SM861402.txt index 459eaaa00c1..3ae7221668b 100644 --- a/CASMI_2016/MSBNK-CASMI_2016-SM861402.txt +++ b/CASMI_2016/MSBNK-CASMI_2016-SM861402.txt @@ -14,7 +14,7 @@ CH$FORMULA: C13H18N4O3 CH$EXACT_MASS: 278.13789 CH$SMILES: CN1c2ncn(C)c2C(=O)N(CCCCC(C)=O)C1=O CH$IUPAC: InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 -CH$LINK: CAS 6/05/6493 +CH$LINK: CAS 6493-05-6 CH$LINK: CHEBI 7986 CH$LINK: KEGG C07424 CH$LINK: PUBCHEM CID:4740 diff --git a/CASMI_2016/MSBNK-CASMI_2016-SM865801.txt b/CASMI_2016/MSBNK-CASMI_2016-SM865801.txt index b282aeb6221..b1bbe547936 100644 --- a/CASMI_2016/MSBNK-CASMI_2016-SM865801.txt +++ b/CASMI_2016/MSBNK-CASMI_2016-SM865801.txt @@ -14,7 +14,7 @@ CH$FORMULA: C14H13ClO5S CH$EXACT_MASS: 328.01722 CH$SMILES: CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1 CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 -CH$LINK: CAS 4/02/6307 +CH$LINK: CAS 99105-77-8 CH$LINK: CHEBI 83465 CH$LINK: PUBCHEM CID:91760 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N diff --git a/CASMI_2016/MSBNK-CASMI_2016-SM865851.txt b/CASMI_2016/MSBNK-CASMI_2016-SM865851.txt index bda1b03ec8d..ffbddef31a1 100644 --- a/CASMI_2016/MSBNK-CASMI_2016-SM865851.txt +++ b/CASMI_2016/MSBNK-CASMI_2016-SM865851.txt @@ -14,7 +14,7 @@ CH$FORMULA: C14H13ClO5S CH$EXACT_MASS: 328.01722 CH$SMILES: CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(Cl)c1 CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 -CH$LINK: CAS 4/02/6307 +CH$LINK: CAS 99105-77-8 CH$LINK: CHEBI 83465 CH$LINK: PUBCHEM CID:91760 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N diff --git a/CASMI_2016/MSBNK-CASMI_2016-SM871101.txt b/CASMI_2016/MSBNK-CASMI_2016-SM871101.txt index d946842e319..3c3c1b4cdf9 100644 --- a/CASMI_2016/MSBNK-CASMI_2016-SM871101.txt +++ b/CASMI_2016/MSBNK-CASMI_2016-SM871101.txt @@ -14,7 +14,7 @@ CH$FORMULA: C11H14N4O4 CH$EXACT_MASS: 266.10150 CH$SMILES: CN1C=NC2=C1C(=O)N(CCCC(O)=O)C(=O)N2C CH$IUPAC: InChI=1S/C11H14N4O4/c1-13-6-12-9-8(13)10(18)15(11(19)14(9)2)5-3-4-7(16)17/h6H,3-5H2,1-2H3,(H,16,17) -CH$LINK: CAS 8/07/6493 +CH$LINK: CAS 6493-07-8 CH$LINK: PUBCHEM CID:151419 CH$LINK: INCHIKEY WKASGTGXOGALBG-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 133451 diff --git a/Eawag/MSBNK-Eawag-EQ01142401.txt b/Eawag/MSBNK-Eawag-EQ01142401.txt index c415ab8c0d8..c1fa8de2343 100644 --- a/Eawag/MSBNK-Eawag-EQ01142401.txt +++ b/Eawag/MSBNK-Eawag-EQ01142401.txt @@ -14,7 +14,7 @@ CH$FORMULA: C11H13NOS CH$EXACT_MASS: 207.0718 CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1 CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 -CH$LINK: CAS 04.07.4299 +CH$LINK: CAS 4299-07-4 CH$LINK: PUBCHEM CID:9837171 CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8012892 diff --git a/Eawag/MSBNK-Eawag-EQ01142402.txt b/Eawag/MSBNK-Eawag-EQ01142402.txt index fb149c79500..f635d16c8e5 100644 --- a/Eawag/MSBNK-Eawag-EQ01142402.txt +++ b/Eawag/MSBNK-Eawag-EQ01142402.txt @@ -14,7 +14,7 @@ CH$FORMULA: C11H13NOS CH$EXACT_MASS: 207.0718 CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1 CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 -CH$LINK: CAS 04.07.4299 +CH$LINK: CAS 4299-07-4 CH$LINK: PUBCHEM CID:9837171 CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8012892 diff --git a/Eawag/MSBNK-Eawag-EQ01142403.txt b/Eawag/MSBNK-Eawag-EQ01142403.txt index 57b8d4e8b83..b4bdcfbbab4 100644 --- a/Eawag/MSBNK-Eawag-EQ01142403.txt +++ b/Eawag/MSBNK-Eawag-EQ01142403.txt @@ -14,7 +14,7 @@ CH$FORMULA: C11H13NOS CH$EXACT_MASS: 207.0718 CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1 CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 -CH$LINK: CAS 04.07.4299 +CH$LINK: CAS 4299-07-4 CH$LINK: PUBCHEM CID:9837171 CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8012892 diff --git a/Eawag/MSBNK-Eawag-EQ01142404.txt b/Eawag/MSBNK-Eawag-EQ01142404.txt index b78e499d62e..d42bcbbb83d 100644 --- a/Eawag/MSBNK-Eawag-EQ01142404.txt +++ b/Eawag/MSBNK-Eawag-EQ01142404.txt @@ -14,7 +14,7 @@ CH$FORMULA: C11H13NOS CH$EXACT_MASS: 207.0718 CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1 CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 -CH$LINK: CAS 04.07.4299 +CH$LINK: CAS 4299-07-4 CH$LINK: PUBCHEM CID:9837171 CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8012892 diff --git a/Eawag/MSBNK-Eawag-EQ01142405.txt b/Eawag/MSBNK-Eawag-EQ01142405.txt index f070acaa3ce..043cf70cd1b 100644 --- a/Eawag/MSBNK-Eawag-EQ01142405.txt +++ b/Eawag/MSBNK-Eawag-EQ01142405.txt @@ -14,7 +14,7 @@ CH$FORMULA: C11H13NOS CH$EXACT_MASS: 207.0718 CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1 CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 -CH$LINK: CAS 04.07.4299 +CH$LINK: CAS 4299-07-4 CH$LINK: PUBCHEM CID:9837171 CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8012892 diff --git a/Eawag/MSBNK-Eawag-EQ01142406.txt b/Eawag/MSBNK-Eawag-EQ01142406.txt index 0d3f4bc399f..94f08a4b52d 100644 --- a/Eawag/MSBNK-Eawag-EQ01142406.txt +++ b/Eawag/MSBNK-Eawag-EQ01142406.txt @@ -14,7 +14,7 @@ CH$FORMULA: C11H13NOS CH$EXACT_MASS: 207.0718 CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1 CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 -CH$LINK: CAS 04.07.4299 +CH$LINK: CAS 4299-07-4 CH$LINK: PUBCHEM CID:9837171 CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8012892 diff --git a/Eawag/MSBNK-Eawag-EQ01142407.txt b/Eawag/MSBNK-Eawag-EQ01142407.txt index 5ffa8f76547..9f63c9968f6 100644 --- a/Eawag/MSBNK-Eawag-EQ01142407.txt +++ b/Eawag/MSBNK-Eawag-EQ01142407.txt @@ -14,7 +14,7 @@ CH$FORMULA: C11H13NOS CH$EXACT_MASS: 207.0718 CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1 CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 -CH$LINK: CAS 04.07.4299 +CH$LINK: CAS 4299-07-4 CH$LINK: PUBCHEM CID:9837171 CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8012892 diff --git a/Eawag/MSBNK-Eawag-EQ01142408.txt b/Eawag/MSBNK-Eawag-EQ01142408.txt index 00cccec67a2..62f6704c253 100644 --- a/Eawag/MSBNK-Eawag-EQ01142408.txt +++ b/Eawag/MSBNK-Eawag-EQ01142408.txt @@ -14,7 +14,7 @@ CH$FORMULA: C11H13NOS CH$EXACT_MASS: 207.0718 CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1 CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 -CH$LINK: CAS 04.07.4299 +CH$LINK: CAS 4299-07-4 CH$LINK: PUBCHEM CID:9837171 CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8012892 diff --git a/Eawag/MSBNK-Eawag-EQ01142409.txt b/Eawag/MSBNK-Eawag-EQ01142409.txt index 74b619b6c47..772a03ee7be 100644 --- a/Eawag/MSBNK-Eawag-EQ01142409.txt +++ b/Eawag/MSBNK-Eawag-EQ01142409.txt @@ -14,7 +14,7 @@ CH$FORMULA: C11H13NOS CH$EXACT_MASS: 207.0718 CH$SMILES: CCCCN1C(=O)C2=CC=CC=C2S1 CH$IUPAC: InChI=1S/C11H13NOS/c1-2-3-8-12-11(13)9-6-4-5-7-10(9)14-12/h4-7H,2-3,8H2,1H3 -CH$LINK: CAS 04.07.4299 +CH$LINK: CAS 4299-07-4 CH$LINK: PUBCHEM CID:9837171 CH$LINK: INCHIKEY LUYIHWDYPAZCNN-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 8012892 diff --git a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-CB000161.txt b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-CB000161.txt index b62d00af7d5..2ec55c28416 100644 --- a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-CB000161.txt +++ b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-CB000161.txt @@ -11,7 +11,6 @@ CH$FORMULA: C37H59NO12 CH$EXACT_MASS: 709.8823 CH$SMILES: CCC(C)C(=O)O[C@H]1C(O)[C@H]2C(CN3CC(C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@]34O[C@]5(O)C(OC(=O)C(C)(O)C(C)O)CCC3(C)C5C[C@@H](O)C4[C@@]21O CH$IUPAC: InChI=1S/C37H59NO12/c1-8-18(3)30(42)49-29-27(41)26-20(16-38-15-17(2)9-10-24(38)34(26,7)45)21-14-35-28(36(21,29)46)22(40)13-23-32(35,5)12-11-25(37(23,47)50-35)48-31(43)33(6,44)19(4)39/h17-29,39-41,44-47H,8-16H2,1-7H3/t17?,18?,19?,20?,21-,22+,23?,24-,25?,26+,27?,28?,29-,32?,33?,34+,35+,36-,37-/m0/s1 -CH$LINK: CAS 426-34-6] (Germbudine CH$LINK: INCHIKEY LWSPRPDSPCBAKK-HAXOVIOZSA-N CH$LINK: PUBCHEM CID:44661059 AC$INSTRUMENT: ABSciex API3200 LC/MS system diff --git a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA00545.txt b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA00545.txt index da925f7308f..43b93c4122f 100644 --- a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA00545.txt +++ b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA00545.txt @@ -11,7 +11,6 @@ CH$FORMULA: C37H59NO12 CH$EXACT_MASS: 709.8823 CH$SMILES: CCC(C)C(=O)O[C@H]1C(O)C2C(CN3C[C@@H](C)CCC3[C@@]2(C)O)C2C[C@]34O[C@]5(O)C(OC(=O)C(C)(O)C(C)O)CCC3(C)C5C[C@@H](O)C4[C@@]21O CH$IUPAC: InChI=1S/C37H59NO12/c1-8-18(3)30(42)49-29-27(41)26-20(16-38-15-17(2)9-10-24(38)34(26,7)45)21-14-35-28(36(21,29)46)22(40)13-23-32(35,5)12-11-25(37(23,47)50-35)48-31(43)33(6,44)19(4)39/h17-29,39-41,44-47H,8-16H2,1-7H3/t17-,18?,19?,20?,21?,22+,23?,24?,25?,26?,27?,28?,29-,32?,33?,34+,35+,36-,37-/m0/s1 -CH$LINK: CAS 426-34-6] (Germbudine CH$LINK: INCHIKEY LWSPRPDSPCBAKK-WNERTKKASA-N CH$LINK: PUBCHEM CID:16396458 AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system diff --git a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA00546.txt b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA00546.txt index 139f29ef411..6e0a071f16f 100644 --- a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA00546.txt +++ b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA00546.txt @@ -11,7 +11,6 @@ CH$FORMULA: C37H59NO12 CH$EXACT_MASS: 709.8823 CH$SMILES: CCC(C)C(=O)O[C@H]1C(O)C2C(CN3C[C@@H](C)CCC3[C@@]2(C)O)C2C[C@]34O[C@]5(O)C(OC(=O)C(C)(O)C(C)O)CCC3(C)C5C[C@@H](O)C4[C@@]21O CH$IUPAC: InChI=1S/C37H59NO12/c1-8-18(3)30(42)49-29-27(41)26-20(16-38-15-17(2)9-10-24(38)34(26,7)45)21-14-35-28(36(21,29)46)22(40)13-23-32(35,5)12-11-25(37(23,47)50-35)48-31(43)33(6,44)19(4)39/h17-29,39-41,44-47H,8-16H2,1-7H3/t17-,18?,19?,20?,21?,22+,23?,24?,25?,26?,27?,28?,29-,32?,33?,34+,35+,36-,37-/m0/s1 -CH$LINK: CAS 426-34-6] (Germbudine CH$LINK: INCHIKEY LWSPRPDSPCBAKK-WNERTKKASA-N CH$LINK: PUBCHEM CID:16396458 AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system diff --git a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA00547.txt b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA00547.txt index 87f5c5be18c..dc3fc1653de 100644 --- a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA00547.txt +++ b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA00547.txt @@ -11,7 +11,6 @@ CH$FORMULA: C37H59NO12 CH$EXACT_MASS: 709.8823 CH$SMILES: CCC(C)C(=O)O[C@H]1C(O)C2C(CN3C[C@@H](C)CCC3[C@@]2(C)O)C2C[C@]34O[C@]5(O)C(OC(=O)C(C)(O)C(C)O)CCC3(C)C5C[C@@H](O)C4[C@@]21O CH$IUPAC: InChI=1S/C37H59NO12/c1-8-18(3)30(42)49-29-27(41)26-20(16-38-15-17(2)9-10-24(38)34(26,7)45)21-14-35-28(36(21,29)46)22(40)13-23-32(35,5)12-11-25(37(23,47)50-35)48-31(43)33(6,44)19(4)39/h17-29,39-41,44-47H,8-16H2,1-7H3/t17-,18?,19?,20?,21?,22+,23?,24?,25?,26?,27?,28?,29-,32?,33?,34+,35+,36-,37-/m0/s1 -CH$LINK: CAS 426-34-6] (Germbudine CH$LINK: INCHIKEY LWSPRPDSPCBAKK-WNERTKKASA-N CH$LINK: PUBCHEM CID:16396458 AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system diff --git a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA00548.txt b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA00548.txt index d0b5f4df044..207fd19779b 100644 --- a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA00548.txt +++ b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA00548.txt @@ -11,7 +11,6 @@ CH$FORMULA: C37H59NO12 CH$EXACT_MASS: 709.8823 CH$SMILES: CCC(C)C(=O)O[C@H]1C(O)C2C(CN3C[C@@H](C)CCC3[C@@]2(C)O)C2C[C@]34O[C@]5(O)C(OC(=O)C(C)(O)C(C)O)CCC3(C)C5C[C@@H](O)C4[C@@]21O CH$IUPAC: InChI=1S/C37H59NO12/c1-8-18(3)30(42)49-29-27(41)26-20(16-38-15-17(2)9-10-24(38)34(26,7)45)21-14-35-28(36(21,29)46)22(40)13-23-32(35,5)12-11-25(37(23,47)50-35)48-31(43)33(6,44)19(4)39/h17-29,39-41,44-47H,8-16H2,1-7H3/t17-,18?,19?,20?,21?,22+,23?,24?,25?,26?,27?,28?,29-,32?,33?,34+,35+,36-,37-/m0/s1 -CH$LINK: CAS 426-34-6] (Germbudine CH$LINK: INCHIKEY LWSPRPDSPCBAKK-WNERTKKASA-N CH$LINK: PUBCHEM CID:16396458 AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system diff --git a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA03301.txt b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA03301.txt index a55124025c9..abb17196b24 100644 --- a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA03301.txt +++ b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA03301.txt @@ -11,7 +11,6 @@ CH$FORMULA: C37H59NO12 CH$EXACT_MASS: 709.8823 CH$SMILES: CCC(C)C(=O)O[C@H]1C(O)[C@H]2C(CN3CC(C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@]34O[C@]5(O)C(OC(=O)C(C)(O)C(C)O)CCC3(C)C5C[C@@H](O)C4[C@@]21O CH$IUPAC: InChI=1S/C37H59NO12/c1-8-18(3)30(42)49-29-27(41)26-20(16-38-15-17(2)9-10-24(38)34(26,7)45)21-14-35-28(36(21,29)46)22(40)13-23-32(35,5)12-11-25(37(23,47)50-35)48-31(43)33(6,44)19(4)39/h17-29,39-41,44-47H,8-16H2,1-7H3/t17?,18?,19?,20?,21-,22+,23?,24-,25?,26+,27?,28?,29-,32?,33?,34+,35+,36-,37-/m0/s1 -CH$LINK: CAS 426-34-6] (Germbudine CH$LINK: INCHIKEY LWSPRPDSPCBAKK-HAXOVIOZSA-N CH$LINK: PUBCHEM CID:44661059 AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system diff --git a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA03302.txt b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA03302.txt index 08ddd2f5bf0..6ad907fe906 100644 --- a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA03302.txt +++ b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA03302.txt @@ -11,7 +11,6 @@ CH$FORMULA: C37H59NO12 CH$EXACT_MASS: 709.8823 CH$SMILES: CCC(C)C(=O)O[C@H]1C(O)[C@H]2C(CN3CC(C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@]34O[C@]5(O)C(OC(=O)C(C)(O)C(C)O)CCC3(C)C5C[C@@H](O)C4[C@@]21O CH$IUPAC: InChI=1S/C37H59NO12/c1-8-18(3)30(42)49-29-27(41)26-20(16-38-15-17(2)9-10-24(38)34(26,7)45)21-14-35-28(36(21,29)46)22(40)13-23-32(35,5)12-11-25(37(23,47)50-35)48-31(43)33(6,44)19(4)39/h17-29,39-41,44-47H,8-16H2,1-7H3/t17?,18?,19?,20?,21-,22+,23?,24-,25?,26+,27?,28?,29-,32?,33?,34+,35+,36-,37-/m0/s1 -CH$LINK: CAS 426-34-6] (Germbudine CH$LINK: INCHIKEY LWSPRPDSPCBAKK-HAXOVIOZSA-N CH$LINK: PUBCHEM CID:44661059 AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system diff --git a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA03303.txt b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA03303.txt index 068b2bb26e1..b79d9e678b5 100644 --- a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA03303.txt +++ b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA03303.txt @@ -11,7 +11,6 @@ CH$FORMULA: C37H59NO12 CH$EXACT_MASS: 709.8823 CH$SMILES: CCC(C)C(=O)O[C@H]1C(O)[C@H]2C(CN3CC(C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@]34O[C@]5(O)C(OC(=O)C(C)(O)C(C)O)CCC3(C)C5C[C@@H](O)C4[C@@]21O CH$IUPAC: InChI=1S/C37H59NO12/c1-8-18(3)30(42)49-29-27(41)26-20(16-38-15-17(2)9-10-24(38)34(26,7)45)21-14-35-28(36(21,29)46)22(40)13-23-32(35,5)12-11-25(37(23,47)50-35)48-31(43)33(6,44)19(4)39/h17-29,39-41,44-47H,8-16H2,1-7H3/t17?,18?,19?,20?,21-,22+,23?,24-,25?,26+,27?,28?,29-,32?,33?,34+,35+,36-,37-/m0/s1 -CH$LINK: CAS 426-34-6] (Germbudine CH$LINK: INCHIKEY LWSPRPDSPCBAKK-HAXOVIOZSA-N CH$LINK: PUBCHEM CID:44661059 AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system diff --git a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA03304.txt b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA03304.txt index 212a119285e..b6f07328330 100644 --- a/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA03304.txt +++ b/RIKEN_NPDepo/MSBNK-RIKEN_NPDepo-NGA03304.txt @@ -11,7 +11,6 @@ CH$FORMULA: C37H59NO12 CH$EXACT_MASS: 709.8823 CH$SMILES: CCC(C)C(=O)O[C@H]1C(O)[C@H]2C(CN3CC(C)CC[C@H]3[C@@]2(C)O)[C@@H]2C[C@]34O[C@]5(O)C(OC(=O)C(C)(O)C(C)O)CCC3(C)C5C[C@@H](O)C4[C@@]21O CH$IUPAC: InChI=1S/C37H59NO12/c1-8-18(3)30(42)49-29-27(41)26-20(16-38-15-17(2)9-10-24(38)34(26,7)45)21-14-35-28(36(21,29)46)22(40)13-23-32(35,5)12-11-25(37(23,47)50-35)48-31(43)33(6,44)19(4)39/h17-29,39-41,44-47H,8-16H2,1-7H3/t17?,18?,19?,20?,21-,22+,23?,24-,25?,26+,27?,28?,29-,32?,33?,34+,35+,36-,37-/m0/s1 -CH$LINK: CAS 426-34-6] (Germbudine CH$LINK: INCHIKEY LWSPRPDSPCBAKK-HAXOVIOZSA-N CH$LINK: PUBCHEM CID:44661059 AC$INSTRUMENT: Agilent 6410 Triple Quadrupole LC/MS system diff --git a/UFZ/MSBNK-UFZ-UF401101.txt b/UFZ/MSBNK-UFZ-UF401101.txt index 53d03e19c7b..fd1101c23cd 100644 --- a/UFZ/MSBNK-UFZ-UF401101.txt +++ b/UFZ/MSBNK-UFZ-UF401101.txt @@ -13,7 +13,7 @@ CH$FORMULA: C16H15F2N3Si CH$EXACT_MASS: 315.1003 CH$SMILES: C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1 CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 -CH$LINK: CAS 2/2/4319 +CH$LINK: CAS 85509-19-9 CH$LINK: CHEBI 81922 CH$LINK: KEGG C18733 CH$LINK: PUBCHEM CID:73675 diff --git a/UFZ/MSBNK-UFZ-UF401102.txt b/UFZ/MSBNK-UFZ-UF401102.txt index 4dfc6bfcc2b..4da83baac65 100644 --- a/UFZ/MSBNK-UFZ-UF401102.txt +++ b/UFZ/MSBNK-UFZ-UF401102.txt @@ -13,7 +13,7 @@ CH$FORMULA: C16H15F2N3Si CH$EXACT_MASS: 315.1003 CH$SMILES: C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1 CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 -CH$LINK: CAS 2/2/4319 +CH$LINK: CAS 85509-19-9 CH$LINK: CHEBI 81922 CH$LINK: KEGG C18733 CH$LINK: PUBCHEM CID:73675 diff --git a/UFZ/MSBNK-UFZ-UF401103.txt b/UFZ/MSBNK-UFZ-UF401103.txt index 5d7d8c11322..479f5838d99 100644 --- a/UFZ/MSBNK-UFZ-UF401103.txt +++ b/UFZ/MSBNK-UFZ-UF401103.txt @@ -13,7 +13,7 @@ CH$FORMULA: C16H15F2N3Si CH$EXACT_MASS: 315.1003 CH$SMILES: C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1 CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 -CH$LINK: CAS 2/2/4319 +CH$LINK: CAS 85509-19-9 CH$LINK: CHEBI 81922 CH$LINK: KEGG C18733 CH$LINK: PUBCHEM CID:73675 diff --git a/UFZ/MSBNK-UFZ-UF401104.txt b/UFZ/MSBNK-UFZ-UF401104.txt index 8215f692e6a..e0a16c3540a 100644 --- a/UFZ/MSBNK-UFZ-UF401104.txt +++ b/UFZ/MSBNK-UFZ-UF401104.txt @@ -13,7 +13,7 @@ CH$FORMULA: C16H15F2N3Si CH$EXACT_MASS: 315.1003 CH$SMILES: C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1 CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 -CH$LINK: CAS 2/2/4319 +CH$LINK: CAS 85509-19-9 CH$LINK: CHEBI 81922 CH$LINK: KEGG C18733 CH$LINK: PUBCHEM CID:73675 diff --git a/UFZ/MSBNK-UFZ-UF401301.txt b/UFZ/MSBNK-UFZ-UF401301.txt index 7b0ca241dba..7e8dbc2c36b 100644 --- a/UFZ/MSBNK-UFZ-UF401301.txt +++ b/UFZ/MSBNK-UFZ-UF401301.txt @@ -13,7 +13,7 @@ CH$FORMULA: C14H13ClO5S CH$EXACT_MASS: 328.0172 CH$SMILES: CS(=O)(=O)C1=CC=C(C(=O)C2C(=O)CCCC2=O)C(Cl)=C1 CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 -CH$LINK: CAS 2/4/6307 +CH$LINK: CAS 99105-77-8 CH$LINK: CHEBI 83465 CH$LINK: PUBCHEM CID:91760 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N diff --git a/UFZ/MSBNK-UFZ-UF401302.txt b/UFZ/MSBNK-UFZ-UF401302.txt index 8b9261b3ae7..7d889a8f0b7 100644 --- a/UFZ/MSBNK-UFZ-UF401302.txt +++ b/UFZ/MSBNK-UFZ-UF401302.txt @@ -13,7 +13,7 @@ CH$FORMULA: C14H13ClO5S CH$EXACT_MASS: 328.0172 CH$SMILES: CS(=O)(=O)C1=CC=C(C(=O)C2C(=O)CCCC2=O)C(Cl)=C1 CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 -CH$LINK: CAS 2/4/6307 +CH$LINK: CAS 99105-77-8 CH$LINK: CHEBI 83465 CH$LINK: PUBCHEM CID:91760 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N diff --git a/UFZ/MSBNK-UFZ-UF401303.txt b/UFZ/MSBNK-UFZ-UF401303.txt index d3f9ebaab1f..de661f2fa23 100644 --- a/UFZ/MSBNK-UFZ-UF401303.txt +++ b/UFZ/MSBNK-UFZ-UF401303.txt @@ -13,7 +13,7 @@ CH$FORMULA: C14H13ClO5S CH$EXACT_MASS: 328.0172 CH$SMILES: CS(=O)(=O)C1=CC=C(C(=O)C2C(=O)CCCC2=O)C(Cl)=C1 CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 -CH$LINK: CAS 2/4/6307 +CH$LINK: CAS 99105-77-8 CH$LINK: CHEBI 83465 CH$LINK: PUBCHEM CID:91760 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N diff --git a/UFZ/MSBNK-UFZ-UF401304.txt b/UFZ/MSBNK-UFZ-UF401304.txt index 14326457557..16333030e8a 100644 --- a/UFZ/MSBNK-UFZ-UF401304.txt +++ b/UFZ/MSBNK-UFZ-UF401304.txt @@ -13,7 +13,7 @@ CH$FORMULA: C14H13ClO5S CH$EXACT_MASS: 328.0172 CH$SMILES: CS(=O)(=O)C1=CC=C(C(=O)C2C(=O)CCCC2=O)C(Cl)=C1 CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 -CH$LINK: CAS 2/4/6307 +CH$LINK: CAS 99105-77-8 CH$LINK: CHEBI 83465 CH$LINK: PUBCHEM CID:91760 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N diff --git a/UFZ/MSBNK-UFZ-UF401351.txt b/UFZ/MSBNK-UFZ-UF401351.txt index d8e8d1ea584..02762ce7d6b 100644 --- a/UFZ/MSBNK-UFZ-UF401351.txt +++ b/UFZ/MSBNK-UFZ-UF401351.txt @@ -13,7 +13,7 @@ CH$FORMULA: C14H13ClO5S CH$EXACT_MASS: 328.0172 CH$SMILES: CS(=O)(=O)C1=CC=C(C(=O)C2C(=O)CCCC2=O)C(Cl)=C1 CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 -CH$LINK: CAS 2/4/6307 +CH$LINK: CAS 99105-77-8 CH$LINK: CHEBI 83465 CH$LINK: PUBCHEM CID:91760 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N diff --git a/UFZ/MSBNK-UFZ-UF401353.txt b/UFZ/MSBNK-UFZ-UF401353.txt index 88b15a5bc3e..b681b999563 100644 --- a/UFZ/MSBNK-UFZ-UF401353.txt +++ b/UFZ/MSBNK-UFZ-UF401353.txt @@ -13,7 +13,7 @@ CH$FORMULA: C14H13ClO5S CH$EXACT_MASS: 328.0172 CH$SMILES: CS(=O)(=O)C1=CC=C(C(=O)C2C(=O)CCCC2=O)C(Cl)=C1 CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 -CH$LINK: CAS 2/4/6307 +CH$LINK: CAS 99105-77-8 CH$LINK: CHEBI 83465 CH$LINK: PUBCHEM CID:91760 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N diff --git a/UFZ/MSBNK-UFZ-UF401354.txt b/UFZ/MSBNK-UFZ-UF401354.txt index bbd9e17b382..c563f46e8cd 100644 --- a/UFZ/MSBNK-UFZ-UF401354.txt +++ b/UFZ/MSBNK-UFZ-UF401354.txt @@ -13,7 +13,7 @@ CH$FORMULA: C14H13ClO5S CH$EXACT_MASS: 328.0172 CH$SMILES: CS(=O)(=O)C1=CC=C(C(=O)C2C(=O)CCCC2=O)C(Cl)=C1 CH$IUPAC: InChI=1S/C14H13ClO5S/c1-21(19,20)8-5-6-9(10(15)7-8)14(18)13-11(16)3-2-4-12(13)17/h5-7,13H,2-4H2,1H3 -CH$LINK: CAS 2/4/6307 +CH$LINK: CAS 99105-77-8 CH$LINK: CHEBI 83465 CH$LINK: PUBCHEM CID:91760 CH$LINK: INCHIKEY PQTBTIFWAXVEPB-UHFFFAOYSA-N diff --git a/UFZ/MSBNK-UFZ-UF404701.txt b/UFZ/MSBNK-UFZ-UF404701.txt index f55ca8304e3..f3882b2706d 100644 --- a/UFZ/MSBNK-UFZ-UF404701.txt +++ b/UFZ/MSBNK-UFZ-UF404701.txt @@ -13,7 +13,7 @@ CH$FORMULA: C13H18N2O2 CH$EXACT_MASS: 234.1368 CH$SMILES: O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1 CH$IUPAC: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) -CH$LINK: CAS 8/1/2164 +CH$LINK: CAS 2164-08-1 CH$LINK: CHEBI 6407 CH$LINK: KEGG C11200 CH$LINK: PUBCHEM CID:16559 diff --git a/UFZ/MSBNK-UFZ-UF404702.txt b/UFZ/MSBNK-UFZ-UF404702.txt index 1b8d7591e3e..1bcecae694a 100644 --- a/UFZ/MSBNK-UFZ-UF404702.txt +++ b/UFZ/MSBNK-UFZ-UF404702.txt @@ -13,7 +13,7 @@ CH$FORMULA: C13H18N2O2 CH$EXACT_MASS: 234.1368 CH$SMILES: O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1 CH$IUPAC: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) -CH$LINK: CAS 8/1/2164 +CH$LINK: CAS 2164-08-1 CH$LINK: CHEBI 6407 CH$LINK: KEGG C11200 CH$LINK: PUBCHEM CID:16559 diff --git a/UFZ/MSBNK-UFZ-UF404703.txt b/UFZ/MSBNK-UFZ-UF404703.txt index 4145b2e4912..fc204da8126 100644 --- a/UFZ/MSBNK-UFZ-UF404703.txt +++ b/UFZ/MSBNK-UFZ-UF404703.txt @@ -13,7 +13,7 @@ CH$FORMULA: C13H18N2O2 CH$EXACT_MASS: 234.1368 CH$SMILES: O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1 CH$IUPAC: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) -CH$LINK: CAS 8/1/2164 +CH$LINK: CAS 2164-08-1 CH$LINK: CHEBI 6407 CH$LINK: KEGG C11200 CH$LINK: PUBCHEM CID:16559 diff --git a/UFZ/MSBNK-UFZ-UF404704.txt b/UFZ/MSBNK-UFZ-UF404704.txt index 3ab342cbd44..92bfc8197eb 100644 --- a/UFZ/MSBNK-UFZ-UF404704.txt +++ b/UFZ/MSBNK-UFZ-UF404704.txt @@ -13,7 +13,7 @@ CH$FORMULA: C13H18N2O2 CH$EXACT_MASS: 234.1368 CH$SMILES: O=C1NC2=C(CCC2)C(=O)N1C1CCCCC1 CH$IUPAC: InChI=1S/C13H18N2O2/c16-12-10-7-4-8-11(10)14-13(17)15(12)9-5-2-1-3-6-9/h9H,1-8H2,(H,14,17) -CH$LINK: CAS 8/1/2164 +CH$LINK: CAS 2164-08-1 CH$LINK: CHEBI 6407 CH$LINK: KEGG C11200 CH$LINK: PUBCHEM CID:16559 diff --git a/UFZ/MSBNK-UFZ-UF405201.txt b/UFZ/MSBNK-UFZ-UF405201.txt index 8016bef85ca..3aa7d78d609 100644 --- a/UFZ/MSBNK-UFZ-UF405201.txt +++ b/UFZ/MSBNK-UFZ-UF405201.txt @@ -14,7 +14,7 @@ CH$FORMULA: C7H6Cl2N2O CH$EXACT_MASS: 203.9857 CH$SMILES: NC(=O)NC1=CC(Cl)=C(Cl)C=C1 CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) -CH$LINK: CAS 2/8/2327 +CH$LINK: CAS 2327-02-8 CH$LINK: CHEBI 83464 CH$LINK: PUBCHEM CID:16854 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N diff --git a/UFZ/MSBNK-UFZ-UF405202.txt b/UFZ/MSBNK-UFZ-UF405202.txt index abba4b97869..4d9b7800512 100644 --- a/UFZ/MSBNK-UFZ-UF405202.txt +++ b/UFZ/MSBNK-UFZ-UF405202.txt @@ -14,7 +14,7 @@ CH$FORMULA: C7H6Cl2N2O CH$EXACT_MASS: 203.9857 CH$SMILES: NC(=O)NC1=CC(Cl)=C(Cl)C=C1 CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) -CH$LINK: CAS 2/8/2327 +CH$LINK: CAS 2327-02-8 CH$LINK: CHEBI 83464 CH$LINK: PUBCHEM CID:16854 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N diff --git a/UFZ/MSBNK-UFZ-UF405203.txt b/UFZ/MSBNK-UFZ-UF405203.txt index b5beb80db65..3263b060784 100644 --- a/UFZ/MSBNK-UFZ-UF405203.txt +++ b/UFZ/MSBNK-UFZ-UF405203.txt @@ -14,7 +14,7 @@ CH$FORMULA: C7H6Cl2N2O CH$EXACT_MASS: 203.9857 CH$SMILES: NC(=O)NC1=CC(Cl)=C(Cl)C=C1 CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) -CH$LINK: CAS 2/8/2327 +CH$LINK: CAS 2327-02-8 CH$LINK: CHEBI 83464 CH$LINK: PUBCHEM CID:16854 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N diff --git a/UFZ/MSBNK-UFZ-UF405204.txt b/UFZ/MSBNK-UFZ-UF405204.txt index fe7ea9b8f5a..81e681ced7e 100644 --- a/UFZ/MSBNK-UFZ-UF405204.txt +++ b/UFZ/MSBNK-UFZ-UF405204.txt @@ -14,7 +14,7 @@ CH$FORMULA: C7H6Cl2N2O CH$EXACT_MASS: 203.9857 CH$SMILES: NC(=O)NC1=CC(Cl)=C(Cl)C=C1 CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) -CH$LINK: CAS 2/8/2327 +CH$LINK: CAS 2327-02-8 CH$LINK: CHEBI 83464 CH$LINK: PUBCHEM CID:16854 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N diff --git a/UFZ/MSBNK-UFZ-UF405251.txt b/UFZ/MSBNK-UFZ-UF405251.txt index f048090e97d..8ff1fe33004 100644 --- a/UFZ/MSBNK-UFZ-UF405251.txt +++ b/UFZ/MSBNK-UFZ-UF405251.txt @@ -14,7 +14,7 @@ CH$FORMULA: C7H6Cl2N2O CH$EXACT_MASS: 203.9857 CH$SMILES: NC(=O)NC1=CC(Cl)=C(Cl)C=C1 CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) -CH$LINK: CAS 2/8/2327 +CH$LINK: CAS 2327-02-8 CH$LINK: CHEBI 83464 CH$LINK: PUBCHEM CID:16854 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N diff --git a/UFZ/MSBNK-UFZ-UF405252.txt b/UFZ/MSBNK-UFZ-UF405252.txt index 6f71bfa9fd2..a4602af9059 100644 --- a/UFZ/MSBNK-UFZ-UF405252.txt +++ b/UFZ/MSBNK-UFZ-UF405252.txt @@ -14,7 +14,7 @@ CH$FORMULA: C7H6Cl2N2O CH$EXACT_MASS: 203.9857 CH$SMILES: NC(=O)NC1=CC(Cl)=C(Cl)C=C1 CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) -CH$LINK: CAS 2/8/2327 +CH$LINK: CAS 2327-02-8 CH$LINK: CHEBI 83464 CH$LINK: PUBCHEM CID:16854 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N diff --git a/UFZ/MSBNK-UFZ-UF405253.txt b/UFZ/MSBNK-UFZ-UF405253.txt index 81cd9f23b69..a130c863a33 100644 --- a/UFZ/MSBNK-UFZ-UF405253.txt +++ b/UFZ/MSBNK-UFZ-UF405253.txt @@ -14,7 +14,7 @@ CH$FORMULA: C7H6Cl2N2O CH$EXACT_MASS: 203.9857 CH$SMILES: NC(=O)NC1=CC(Cl)=C(Cl)C=C1 CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) -CH$LINK: CAS 2/8/2327 +CH$LINK: CAS 2327-02-8 CH$LINK: CHEBI 83464 CH$LINK: PUBCHEM CID:16854 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N diff --git a/UFZ/MSBNK-UFZ-UF405254.txt b/UFZ/MSBNK-UFZ-UF405254.txt index 684fae8ad0e..17f96b8d4b9 100644 --- a/UFZ/MSBNK-UFZ-UF405254.txt +++ b/UFZ/MSBNK-UFZ-UF405254.txt @@ -14,7 +14,7 @@ CH$FORMULA: C7H6Cl2N2O CH$EXACT_MASS: 203.9857 CH$SMILES: NC(=O)NC1=CC(Cl)=C(Cl)C=C1 CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12) -CH$LINK: CAS 2/8/2327 +CH$LINK: CAS 2327-02-8 CH$LINK: CHEBI 83464 CH$LINK: PUBCHEM CID:16854 CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N From bc7acf0ce8a013fba0b182c5c45269e5a15519d6 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Tue, 15 Aug 2023 17:10:38 +0200 Subject: [PATCH 19/24] added 818 records by Antwerp University METOX --- .../MSBNK-Antwerp_Univ-METOX_N100101_F638.txt | 73 +++ .../MSBNK-Antwerp_Univ-METOX_N100102_EF88.txt | 71 +++ .../MSBNK-Antwerp_Univ-METOX_N100103_FB57.txt | 79 +++ .../MSBNK-Antwerp_Univ-METOX_N100106_EF88.txt | 183 ++++++ .../MSBNK-Antwerp_Univ-METOX_N100106_F638.txt | 187 ++++++ .../MSBNK-Antwerp_Univ-METOX_N100106_FB57.txt | 153 +++++ .../MSBNK-Antwerp_Univ-METOX_N100111_1273.txt | 163 ++++++ .../MSBNK-Antwerp_Univ-METOX_N100111_A098.txt | 135 +++++ .../MSBNK-Antwerp_Univ-METOX_N100112_E098.txt | 155 +++++ .../MSBNK-Antwerp_Univ-METOX_N100118_9EE2.txt | 53 ++ .../MSBNK-Antwerp_Univ-METOX_N100119_CC60.txt | 51 ++ .../MSBNK-Antwerp_Univ-METOX_N100206_EF88.txt | 232 ++++++++ .../MSBNK-Antwerp_Univ-METOX_N100206_F638.txt | 230 ++++++++ .../MSBNK-Antwerp_Univ-METOX_N100206_FB57.txt | 194 +++++++ .../MSBNK-Antwerp_Univ-METOX_N100306_EF88.txt | 232 ++++++++ .../MSBNK-Antwerp_Univ-METOX_N100306_F638.txt | 190 ++++++ .../MSBNK-Antwerp_Univ-METOX_N100306_FB57.txt | 182 ++++++ .../MSBNK-Antwerp_Univ-METOX_N100317_9EE2.txt | 54 ++ .../MSBNK-Antwerp_Univ-METOX_N100317_CC60.txt | 54 ++ .../MSBNK-Antwerp_Univ-METOX_N100406_EF88.txt | 225 +++++++ .../MSBNK-Antwerp_Univ-METOX_N100406_F638.txt | 209 +++++++ .../MSBNK-Antwerp_Univ-METOX_N100406_FB57.txt | 173 ++++++ .../MSBNK-Antwerp_Univ-METOX_N100526_9C9C.txt | 65 +++ .../MSBNK-Antwerp_Univ-METOX_N100526_B8BB.txt | 55 ++ .../MSBNK-Antwerp_Univ-METOX_N100527_9CB7.txt | 63 ++ .../MSBNK-Antwerp_Univ-METOX_N100606_EF88.txt | 89 +++ .../MSBNK-Antwerp_Univ-METOX_N100606_F638.txt | 71 +++ .../MSBNK-Antwerp_Univ-METOX_N100606_FB57.txt | 97 ++++ .../MSBNK-Antwerp_Univ-METOX_N100626_9C9C.txt | 57 ++ .../MSBNK-Antwerp_Univ-METOX_N100626_B8BB.txt | 57 ++ .../MSBNK-Antwerp_Univ-METOX_N100627_9CB7.txt | 53 ++ .../MSBNK-Antwerp_Univ-METOX_N100706_EF88.txt | 341 +++++++++++ .../MSBNK-Antwerp_Univ-METOX_N100706_F638.txt | 289 +++++++++ .../MSBNK-Antwerp_Univ-METOX_N100706_FB57.txt | 265 +++++++++ .../MSBNK-Antwerp_Univ-METOX_N100717_9EE2.txt | 51 ++ .../MSBNK-Antwerp_Univ-METOX_N100727_9C9C.txt | 67 +++ .../MSBNK-Antwerp_Univ-METOX_N100727_9CB7.txt | 63 ++ .../MSBNK-Antwerp_Univ-METOX_N100727_B8BB.txt | 69 +++ .../MSBNK-Antwerp_Univ-METOX_N100731_187B.txt | 53 ++ .../MSBNK-Antwerp_Univ-METOX_N100732_3B51.txt | 65 +++ .../MSBNK-Antwerp_Univ-METOX_N100732_D0B8.txt | 53 ++ .../MSBNK-Antwerp_Univ-METOX_N100807_EF88.txt | 253 ++++++++ .../MSBNK-Antwerp_Univ-METOX_N100807_F638.txt | 177 ++++++ .../MSBNK-Antwerp_Univ-METOX_N100807_FB57.txt | 241 ++++++++ .../MSBNK-Antwerp_Univ-METOX_N100826_9C9C.txt | 157 +++++ .../MSBNK-Antwerp_Univ-METOX_N100826_9CB7.txt | 165 ++++++ .../MSBNK-Antwerp_Univ-METOX_N100826_B8BB.txt | 207 +++++++ .../MSBNK-Antwerp_Univ-METOX_N100926_B8BB.txt | 55 ++ .../MSBNK-Antwerp_Univ-METOX_N100927_9C9C.txt | 55 ++ .../MSBNK-Antwerp_Univ-METOX_N100927_9CB7.txt | 53 ++ .../MSBNK-Antwerp_Univ-METOX_N101001_67EE.txt | 133 +++++ .../MSBNK-Antwerp_Univ-METOX_N101001_8FD4.txt | 133 +++++ .../MSBNK-Antwerp_Univ-METOX_N101001_EBBF.txt | 129 +++++ .../MSBNK-Antwerp_Univ-METOX_N101108_EF88.txt | 69 +++ .../MSBNK-Antwerp_Univ-METOX_N101108_FB57.txt | 65 +++ .../MSBNK-Antwerp_Univ-METOX_N101109_F638.txt | 71 +++ .../MSBNK-Antwerp_Univ-METOX_N101118_2347.txt | 59 ++ .../MSBNK-Antwerp_Univ-METOX_N101118_CC60.txt | 67 +++ .../MSBNK-Antwerp_Univ-METOX_N101119_9EE2.txt | 69 +++ .../MSBNK-Antwerp_Univ-METOX_N101206_EF88.txt | 93 +++ .../MSBNK-Antwerp_Univ-METOX_N101206_F638.txt | 79 +++ .../MSBNK-Antwerp_Univ-METOX_N101206_FB57.txt | 73 +++ .../MSBNK-Antwerp_Univ-METOX_N101216_9EE2.txt | 71 +++ .../MSBNK-Antwerp_Univ-METOX_N101216_CC60.txt | 67 +++ .../MSBNK-Antwerp_Univ-METOX_N101306_EF88.txt | 198 +++++++ .../MSBNK-Antwerp_Univ-METOX_N101306_F638.txt | 124 ++++ .../MSBNK-Antwerp_Univ-METOX_N101306_FB57.txt | 104 ++++ .../MSBNK-Antwerp_Univ-METOX_N101316_2347.txt | 52 ++ .../MSBNK-Antwerp_Univ-METOX_N101316_9EE2.txt | 68 +++ .../MSBNK-Antwerp_Univ-METOX_N101316_CC60.txt | 62 ++ .../MSBNK-Antwerp_Univ-METOX_N101406_EF88.txt | 72 +++ .../MSBNK-Antwerp_Univ-METOX_N101406_F638.txt | 70 +++ .../MSBNK-Antwerp_Univ-METOX_N101406_FB57.txt | 60 ++ .../MSBNK-Antwerp_Univ-METOX_N101416_2347.txt | 46 ++ .../MSBNK-Antwerp_Univ-METOX_N101416_9EE2.txt | 62 ++ .../MSBNK-Antwerp_Univ-METOX_N101416_CC60.txt | 50 ++ .../MSBNK-Antwerp_Univ-METOX_N101527_9C9C.txt | 179 ++++++ .../MSBNK-Antwerp_Univ-METOX_N101527_B8BB.txt | 91 +++ .../MSBNK-Antwerp_Univ-METOX_N101528_9CB7.txt | 105 ++++ .../MSBNK-Antwerp_Univ-METOX_N101627_9CB7.txt | 105 ++++ .../MSBNK-Antwerp_Univ-METOX_N101727_9CB7.txt | 119 ++++ .../MSBNK-Antwerp_Univ-METOX_N101727_B8BB.txt | 103 ++++ .../MSBNK-Antwerp_Univ-METOX_N101728_9C9C.txt | 193 ++++++ .../MSBNK-Antwerp_Univ-METOX_N101807_EF88.txt | 103 ++++ .../MSBNK-Antwerp_Univ-METOX_N101807_F638.txt | 109 ++++ .../MSBNK-Antwerp_Univ-METOX_N101807_FB57.txt | 125 ++++ .../MSBNK-Antwerp_Univ-METOX_N101811_E098.txt | 85 +++ .../MSBNK-Antwerp_Univ-METOX_N101812_1273.txt | 109 ++++ .../MSBNK-Antwerp_Univ-METOX_N101812_A098.txt | 113 ++++ .../MSBNK-Antwerp_Univ-METOX_N101816_2347.txt | 57 ++ .../MSBNK-Antwerp_Univ-METOX_N101816_CC60.txt | 53 ++ .../MSBNK-Antwerp_Univ-METOX_N101817_9EE2.txt | 53 ++ .../MSBNK-Antwerp_Univ-METOX_N101827_9C9C.txt | 103 ++++ .../MSBNK-Antwerp_Univ-METOX_N101827_9CB7.txt | 93 +++ .../MSBNK-Antwerp_Univ-METOX_N101827_B8BB.txt | 109 ++++ .../MSBNK-Antwerp_Univ-METOX_N101831_187B.txt | 215 +++++++ .../MSBNK-Antwerp_Univ-METOX_N101831_3B51.txt | 97 ++++ .../MSBNK-Antwerp_Univ-METOX_N101831_D0B8.txt | 125 ++++ .../MSBNK-Antwerp_Univ-METOX_N101843_571D.txt | 59 ++ .../MSBNK-Antwerp_Univ-METOX_N101844_C0B4.txt | 61 ++ .../MSBNK-Antwerp_Univ-METOX_N101844_CB20.txt | 73 +++ .../MSBNK-Antwerp_Univ-METOX_N101852_5C2A.txt | 87 +++ .../MSBNK-Antwerp_Univ-METOX_N101852_60AD.txt | 73 +++ .../MSBNK-Antwerp_Univ-METOX_N101852_BEEB.txt | 71 +++ .../MSBNK-Antwerp_Univ-METOX_N101908_EF88.txt | 135 +++++ .../MSBNK-Antwerp_Univ-METOX_N101908_FB57.txt | 113 ++++ .../MSBNK-Antwerp_Univ-METOX_N101909_F638.txt | 103 ++++ .../MSBNK-Antwerp_Univ-METOX_N101912_1273.txt | 99 ++++ .../MSBNK-Antwerp_Univ-METOX_N101912_A098.txt | 129 +++++ .../MSBNK-Antwerp_Univ-METOX_N101912_E098.txt | 99 ++++ .../MSBNK-Antwerp_Univ-METOX_N101916_2347.txt | 55 ++ .../MSBNK-Antwerp_Univ-METOX_N101916_9EE2.txt | 53 ++ .../MSBNK-Antwerp_Univ-METOX_N101916_CC60.txt | 57 ++ .../MSBNK-Antwerp_Univ-METOX_N101926_B8BB.txt | 137 +++++ .../MSBNK-Antwerp_Univ-METOX_N101927_9C9C.txt | 127 ++++ .../MSBNK-Antwerp_Univ-METOX_N101927_9CB7.txt | 97 ++++ .../MSBNK-Antwerp_Univ-METOX_N101931_187B.txt | 233 ++++++++ .../MSBNK-Antwerp_Univ-METOX_N101931_3B51.txt | 97 ++++ .../MSBNK-Antwerp_Univ-METOX_N101931_D0B8.txt | 145 +++++ .../MSBNK-Antwerp_Univ-METOX_N101943_571D.txt | 61 ++ .../MSBNK-Antwerp_Univ-METOX_N101943_CB20.txt | 57 ++ .../MSBNK-Antwerp_Univ-METOX_N101951_5C2A.txt | 61 ++ .../MSBNK-Antwerp_Univ-METOX_N101951_BEEB.txt | 79 +++ .../MSBNK-Antwerp_Univ-METOX_N101953_60AD.txt | 77 +++ .../MSBNK-Antwerp_Univ-METOX_N102007_EF88.txt | 125 ++++ .../MSBNK-Antwerp_Univ-METOX_N102007_F638.txt | 113 ++++ .../MSBNK-Antwerp_Univ-METOX_N102007_FB57.txt | 137 +++++ .../MSBNK-Antwerp_Univ-METOX_N102012_1273.txt | 111 ++++ .../MSBNK-Antwerp_Univ-METOX_N102012_A098.txt | 121 ++++ .../MSBNK-Antwerp_Univ-METOX_N102012_E098.txt | 89 +++ .../MSBNK-Antwerp_Univ-METOX_N102016_2347.txt | 65 +++ .../MSBNK-Antwerp_Univ-METOX_N102016_9EE2.txt | 53 ++ .../MSBNK-Antwerp_Univ-METOX_N102016_CC60.txt | 59 ++ .../MSBNK-Antwerp_Univ-METOX_N102026_9C9C.txt | 137 +++++ .../MSBNK-Antwerp_Univ-METOX_N102026_9CB7.txt | 111 ++++ .../MSBNK-Antwerp_Univ-METOX_N102026_B8BB.txt | 143 +++++ .../MSBNK-Antwerp_Univ-METOX_N102031_187B.txt | 259 +++++++++ .../MSBNK-Antwerp_Univ-METOX_N102031_3B51.txt | 91 +++ .../MSBNK-Antwerp_Univ-METOX_N102031_D0B8.txt | 129 +++++ .../MSBNK-Antwerp_Univ-METOX_N102043_571D.txt | 79 +++ .../MSBNK-Antwerp_Univ-METOX_N102044_C0B4.txt | 61 ++ .../MSBNK-Antwerp_Univ-METOX_N102044_CB20.txt | 61 ++ .../MSBNK-Antwerp_Univ-METOX_N102052_60AD.txt | 77 +++ .../MSBNK-Antwerp_Univ-METOX_N102053_BEEB.txt | 85 +++ .../MSBNK-Antwerp_Univ-METOX_N102054_5C2A.txt | 75 +++ .../MSBNK-Antwerp_Univ-METOX_N102106_EF88.txt | 109 ++++ .../MSBNK-Antwerp_Univ-METOX_N102106_F638.txt | 119 ++++ .../MSBNK-Antwerp_Univ-METOX_N102106_FB57.txt | 133 +++++ .../MSBNK-Antwerp_Univ-METOX_N102112_A098.txt | 67 +++ .../MSBNK-Antwerp_Univ-METOX_N102114_1273.txt | 75 +++ .../MSBNK-Antwerp_Univ-METOX_N102114_E098.txt | 69 +++ .../MSBNK-Antwerp_Univ-METOX_N102116_2347.txt | 97 ++++ .../MSBNK-Antwerp_Univ-METOX_N102116_9EE2.txt | 63 ++ .../MSBNK-Antwerp_Univ-METOX_N102116_CC60.txt | 67 +++ .../MSBNK-Antwerp_Univ-METOX_N102126_9C9C.txt | 215 +++++++ .../MSBNK-Antwerp_Univ-METOX_N102126_9CB7.txt | 133 +++++ .../MSBNK-Antwerp_Univ-METOX_N102126_B8BB.txt | 187 ++++++ .../MSBNK-Antwerp_Univ-METOX_N102209_FB57.txt | 51 ++ .../MSBNK-Antwerp_Univ-METOX_N102227_9C9C.txt | 69 +++ .../MSBNK-Antwerp_Univ-METOX_N102227_9CB7.txt | 59 ++ .../MSBNK-Antwerp_Univ-METOX_N102227_B8BB.txt | 57 ++ .../MSBNK-Antwerp_Univ-METOX_N102324_D7C8.txt | 163 ++++++ .../MSBNK-Antwerp_Univ-METOX_N102324_E2CE.txt | 101 ++++ .../MSBNK-Antwerp_Univ-METOX_N102326_9C9C.txt | 199 +++++++ .../MSBNK-Antwerp_Univ-METOX_N102326_9CB7.txt | 81 +++ .../MSBNK-Antwerp_Univ-METOX_N102326_B8BB.txt | 99 ++++ .../MSBNK-Antwerp_Univ-METOX_N102411_1273.txt | 67 +++ .../MSBNK-Antwerp_Univ-METOX_N102411_A098.txt | 61 ++ .../MSBNK-Antwerp_Univ-METOX_N102411_E098.txt | 73 +++ .../MSBNK-Antwerp_Univ-METOX_N102516_2347.txt | 69 +++ .../MSBNK-Antwerp_Univ-METOX_N102516_9EE2.txt | 65 +++ .../MSBNK-Antwerp_Univ-METOX_N102516_CC60.txt | 67 +++ .../MSBNK-Antwerp_Univ-METOX_N102522_D7C8.txt | 85 +++ .../MSBNK-Antwerp_Univ-METOX_N102524_02B7.txt | 87 +++ .../MSBNK-Antwerp_Univ-METOX_N102616_CC60.txt | 54 ++ .../MSBNK-Antwerp_Univ-METOX_N102619_2347.txt | 54 ++ .../MSBNK-Antwerp_Univ-METOX_N102619_9EE2.txt | 52 ++ .../MSBNK-Antwerp_Univ-METOX_N102717_2347.txt | 61 ++ .../MSBNK-Antwerp_Univ-METOX_N102717_9EE2.txt | 55 ++ .../MSBNK-Antwerp_Univ-METOX_N102717_CC60.txt | 59 ++ .../MSBNK-Antwerp_Univ-METOX_N102816_2347.txt | 97 ++++ .../MSBNK-Antwerp_Univ-METOX_N102818_9EE2.txt | 55 ++ .../MSBNK-Antwerp_Univ-METOX_N102819_CC60.txt | 61 ++ .../MSBNK-Antwerp_Univ-METOX_N103007_EF88.txt | 305 ++++++++++ .../MSBNK-Antwerp_Univ-METOX_N103007_F638.txt | 251 ++++++++ .../MSBNK-Antwerp_Univ-METOX_N103007_FB57.txt | 311 ++++++++++ .../MSBNK-Antwerp_Univ-METOX_N103016_2347.txt | 73 +++ .../MSBNK-Antwerp_Univ-METOX_N103016_9EE2.txt | 51 ++ .../MSBNK-Antwerp_Univ-METOX_N103016_CC60.txt | 57 ++ .../MSBNK-Antwerp_Univ-METOX_N103021_02B7.txt | 509 ++++++++++++++++ .../MSBNK-Antwerp_Univ-METOX_N103021_D7C8.txt | 411 +++++++++++++ .../MSBNK-Antwerp_Univ-METOX_N103021_E2CE.txt | 547 ++++++++++++++++++ .../MSBNK-Antwerp_Univ-METOX_N103107_F638.txt | 180 ++++++ .../MSBNK-Antwerp_Univ-METOX_N103108_EF88.txt | 222 +++++++ .../MSBNK-Antwerp_Univ-METOX_N103109_FB57.txt | 160 +++++ .../MSBNK-Antwerp_Univ-METOX_N103128_B8BB.txt | 72 +++ .../MSBNK-Antwerp_Univ-METOX_N103129_9C9C.txt | 52 ++ .../MSBNK-Antwerp_Univ-METOX_N103129_9CB7.txt | 68 +++ .../MSBNK-Antwerp_Univ-METOX_N103132_3B51.txt | 94 +++ .../MSBNK-Antwerp_Univ-METOX_N103133_187B.txt | 112 ++++ .../MSBNK-Antwerp_Univ-METOX_N103133_D0B8.txt | 94 +++ .../MSBNK-Antwerp_Univ-METOX_N103206_EF88.txt | 313 ++++++++++ .../MSBNK-Antwerp_Univ-METOX_N103206_F638.txt | 303 ++++++++++ .../MSBNK-Antwerp_Univ-METOX_N103206_FB57.txt | 239 ++++++++ .../MSBNK-Antwerp_Univ-METOX_N103226_B8BB.txt | 81 +++ .../MSBNK-Antwerp_Univ-METOX_N103228_9C9C.txt | 61 ++ .../MSBNK-Antwerp_Univ-METOX_N103228_9CB7.txt | 77 +++ .../MSBNK-Antwerp_Univ-METOX_N103231_187B.txt | 59 ++ .../MSBNK-Antwerp_Univ-METOX_N103231_3B51.txt | 73 +++ .../MSBNK-Antwerp_Univ-METOX_N103231_D0B8.txt | 81 +++ .../MSBNK-Antwerp_Univ-METOX_N103242_CB20.txt | 65 +++ .../MSBNK-Antwerp_Univ-METOX_N103243_571D.txt | 55 ++ .../MSBNK-Antwerp_Univ-METOX_N103252_60AD.txt | 55 ++ .../MSBNK-Antwerp_Univ-METOX_N103259_4D57.txt | 59 ++ .../MSBNK-Antwerp_Univ-METOX_N103306_F638.txt | 163 ++++++ .../MSBNK-Antwerp_Univ-METOX_N103309_EF88.txt | 203 +++++++ .../MSBNK-Antwerp_Univ-METOX_N103309_FB57.txt | 197 +++++++ .../MSBNK-Antwerp_Univ-METOX_N103328_9C9C.txt | 161 ++++++ .../MSBNK-Antwerp_Univ-METOX_N103341_CB20.txt | 209 +++++++ .../MSBNK-Antwerp_Univ-METOX_N103426_9CB7.txt | 53 ++ .../MSBNK-Antwerp_Univ-METOX_N103426_B8BB.txt | 51 ++ .../MSBNK-Antwerp_Univ-METOX_N103427_9C9C.txt | 51 ++ .../MSBNK-Antwerp_Univ-METOX_N103506_EF88.txt | 162 ++++++ .../MSBNK-Antwerp_Univ-METOX_N103506_F638.txt | 184 ++++++ .../MSBNK-Antwerp_Univ-METOX_N103506_FB57.txt | 156 +++++ .../MSBNK-Antwerp_Univ-METOX_N103511_1273.txt | 130 +++++ .../MSBNK-Antwerp_Univ-METOX_N103511_A098.txt | 112 ++++ .../MSBNK-Antwerp_Univ-METOX_N103511_E098.txt | 124 ++++ .../MSBNK-Antwerp_Univ-METOX_N103518_9EE2.txt | 54 ++ .../MSBNK-Antwerp_Univ-METOX_N103518_CC60.txt | 56 ++ .../MSBNK-Antwerp_Univ-METOX_N103609_EF88.txt | 51 ++ .../MSBNK-Antwerp_Univ-METOX_N103609_F638.txt | 51 ++ .../MSBNK-Antwerp_Univ-METOX_N103626_9C9C.txt | 221 +++++++ .../MSBNK-Antwerp_Univ-METOX_N103626_9CB7.txt | 69 +++ .../MSBNK-Antwerp_Univ-METOX_N103628_B8BB.txt | 91 +++ .../MSBNK-Antwerp_Univ-METOX_N103706_FB57.txt | 191 ++++++ .../MSBNK-Antwerp_Univ-METOX_N103707_EF88.txt | 265 +++++++++ .../MSBNK-Antwerp_Univ-METOX_N103707_F638.txt | 213 +++++++ .../MSBNK-Antwerp_Univ-METOX_N103813_1273.txt | 79 +++ .../MSBNK-Antwerp_Univ-METOX_N103813_E098.txt | 69 +++ .../MSBNK-Antwerp_Univ-METOX_N103814_A098.txt | 61 ++ .../MSBNK-Antwerp_Univ-METOX_N103816_2347.txt | 63 ++ .../MSBNK-Antwerp_Univ-METOX_N103816_9EE2.txt | 65 +++ .../MSBNK-Antwerp_Univ-METOX_N103816_CC60.txt | 81 +++ .../MSBNK-Antwerp_Univ-METOX_N103822_E2CE.txt | 81 +++ .../MSBNK-Antwerp_Univ-METOX_N103823_D7C8.txt | 89 +++ .../MSBNK-Antwerp_Univ-METOX_N103824_02B7.txt | 105 ++++ .../MSBNK-Antwerp_Univ-METOX_N103831_187B.txt | 75 +++ .../MSBNK-Antwerp_Univ-METOX_N103831_3B51.txt | 71 +++ .../MSBNK-Antwerp_Univ-METOX_N103831_D0B8.txt | 81 +++ .../MSBNK-Antwerp_Univ-METOX_N103912_1273.txt | 53 ++ .../MSBNK-Antwerp_Univ-METOX_N103912_A098.txt | 49 ++ .../MSBNK-Antwerp_Univ-METOX_N103912_E098.txt | 57 ++ .../MSBNK-Antwerp_Univ-METOX_N103916_2347.txt | 55 ++ .../MSBNK-Antwerp_Univ-METOX_N103916_9EE2.txt | 65 +++ .../MSBNK-Antwerp_Univ-METOX_N103916_CC60.txt | 59 ++ .../MSBNK-Antwerp_Univ-METOX_N104006_EF88.txt | 141 +++++ .../MSBNK-Antwerp_Univ-METOX_N104006_F638.txt | 125 ++++ .../MSBNK-Antwerp_Univ-METOX_N104006_FB57.txt | 151 +++++ .../MSBNK-Antwerp_Univ-METOX_N104017_2347.txt | 63 ++ .../MSBNK-Antwerp_Univ-METOX_N104017_9EE2.txt | 53 ++ .../MSBNK-Antwerp_Univ-METOX_N104017_CC60.txt | 55 ++ .../MSBNK-Antwerp_Univ-METOX_N104026_9CB7.txt | 117 ++++ .../MSBNK-Antwerp_Univ-METOX_N104026_B8BB.txt | 137 +++++ .../MSBNK-Antwerp_Univ-METOX_N104027_9C9C.txt | 107 ++++ .../MSBNK-Antwerp_Univ-METOX_N104031_187B.txt | 177 ++++++ .../MSBNK-Antwerp_Univ-METOX_N104031_3B51.txt | 85 +++ .../MSBNK-Antwerp_Univ-METOX_N104031_D0B8.txt | 101 ++++ .../MSBNK-Antwerp_Univ-METOX_N104044_571D.txt | 59 ++ .../MSBNK-Antwerp_Univ-METOX_N104044_C0B4.txt | 55 ++ .../MSBNK-Antwerp_Univ-METOX_N104044_CB20.txt | 75 +++ .../MSBNK-Antwerp_Univ-METOX_N104052_5C2A.txt | 93 +++ .../MSBNK-Antwerp_Univ-METOX_N104052_60AD.txt | 87 +++ .../MSBNK-Antwerp_Univ-METOX_N104052_BEEB.txt | 91 +++ .../MSBNK-Antwerp_Univ-METOX_N104114_E098.txt | 148 +++++ .../MSBNK-Antwerp_Univ-METOX_N104116_2347.txt | 60 ++ .../MSBNK-Antwerp_Univ-METOX_N104116_9EE2.txt | 60 ++ .../MSBNK-Antwerp_Univ-METOX_N104116_CC60.txt | 60 ++ .../MSBNK-Antwerp_Univ-METOX_N104126_9C9C.txt | 98 ++++ .../MSBNK-Antwerp_Univ-METOX_N104126_9CB7.txt | 206 +++++++ .../MSBNK-Antwerp_Univ-METOX_N104126_B8BB.txt | 196 +++++++ .../MSBNK-Antwerp_Univ-METOX_N104229_9C9C.txt | 209 +++++++ .../MSBNK-Antwerp_Univ-METOX_N104229_9CB7.txt | 59 ++ .../MSBNK-Antwerp_Univ-METOX_N104229_B8BB.txt | 55 ++ .../MSBNK-Antwerp_Univ-METOX_N104326_9CB7.txt | 57 ++ .../MSBNK-Antwerp_Univ-METOX_N104326_B8BB.txt | 55 ++ .../MSBNK-Antwerp_Univ-METOX_N104358_5CB7.txt | 53 ++ .../MSBNK-Antwerp_Univ-METOX_N104426_9C9C.txt | 63 ++ .../MSBNK-Antwerp_Univ-METOX_N104426_9CB7.txt | 71 +++ .../MSBNK-Antwerp_Univ-METOX_N104426_B8BB.txt | 69 +++ .../MSBNK-Antwerp_Univ-METOX_N104526_9CB7.txt | 53 ++ .../MSBNK-Antwerp_Univ-METOX_N104526_B8BB.txt | 55 ++ .../MSBNK-Antwerp_Univ-METOX_N104626_9C9C.txt | 53 ++ .../MSBNK-Antwerp_Univ-METOX_N104626_9CB7.txt | 59 ++ .../MSBNK-Antwerp_Univ-METOX_N104626_B8BB.txt | 59 ++ .../MSBNK-Antwerp_Univ-METOX_N104726_9CB7.txt | 52 ++ .../MSBNK-Antwerp_Univ-METOX_N104727_B8BB.txt | 60 ++ .../MSBNK-Antwerp_Univ-METOX_N104728_9C9C.txt | 66 +++ .../MSBNK-Antwerp_Univ-METOX_N104826_9C9C.txt | 125 ++++ .../MSBNK-Antwerp_Univ-METOX_N104826_9CB7.txt | 61 ++ .../MSBNK-Antwerp_Univ-METOX_N104826_B8BB.txt | 95 +++ .../MSBNK-Antwerp_Univ-METOX_N104927_9CB7.txt | 79 +++ .../MSBNK-Antwerp_Univ-METOX_N104928_B8BB.txt | 63 ++ .../MSBNK-Antwerp_Univ-METOX_N104932_187B.txt | 53 ++ .../MSBNK-Antwerp_Univ-METOX_N104932_D0B8.txt | 63 ++ .../MSBNK-Antwerp_Univ-METOX_N104933_3B51.txt | 63 ++ .../MSBNK-Antwerp_Univ-METOX_N105016_2347.txt | 84 +++ .../MSBNK-Antwerp_Univ-METOX_N105016_9EE2.txt | 60 ++ .../MSBNK-Antwerp_Univ-METOX_N105017_CC60.txt | 74 +++ .../MSBNK-Antwerp_Univ-METOX_N105021_02B7.txt | 84 +++ .../MSBNK-Antwerp_Univ-METOX_N105022_D7C8.txt | 96 +++ .../MSBNK-Antwerp_Univ-METOX_N105022_E2CE.txt | 74 +++ .../MSBNK-Antwerp_Univ-METOX_N105116_2347.txt | 78 +++ .../MSBNK-Antwerp_Univ-METOX_N105116_9EE2.txt | 56 ++ .../MSBNK-Antwerp_Univ-METOX_N105116_CC60.txt | 62 ++ .../MSBNK-Antwerp_Univ-METOX_N105122_02B7.txt | 76 +++ .../MSBNK-Antwerp_Univ-METOX_N105122_D7C8.txt | 82 +++ .../MSBNK-Antwerp_Univ-METOX_N105122_E2CE.txt | 56 ++ .../MSBNK-Antwerp_Univ-METOX_N105226_9C9C.txt | 52 ++ .../MSBNK-Antwerp_Univ-METOX_N105226_9CB7.txt | 56 ++ .../MSBNK-Antwerp_Univ-METOX_N105226_B8BB.txt | 56 ++ .../MSBNK-Antwerp_Univ-METOX_N105257_5CB7.txt | 52 ++ .../MSBNK-Antwerp_Univ-METOX_N105258_4D57.txt | 50 ++ .../MSBNK-Antwerp_Univ-METOX_N105258_63A5.txt | 50 ++ .../MSBNK-Antwerp_Univ-METOX_N105306_EF88.txt | 304 ++++++++++ .../MSBNK-Antwerp_Univ-METOX_N105306_F638.txt | 268 +++++++++ .../MSBNK-Antwerp_Univ-METOX_N105306_FB57.txt | 250 ++++++++ .../MSBNK-Antwerp_Univ-METOX_N105312_E098.txt | 56 ++ .../MSBNK-Antwerp_Univ-METOX_N105327_9C9C.txt | 62 ++ .../MSBNK-Antwerp_Univ-METOX_N105328_B8BB.txt | 72 +++ .../MSBNK-Antwerp_Univ-METOX_N105329_9CB7.txt | 62 ++ .../MSBNK-Antwerp_Univ-METOX_N105331_187B.txt | 186 ++++++ .../MSBNK-Antwerp_Univ-METOX_N105331_D0B8.txt | 118 ++++ .../MSBNK-Antwerp_Univ-METOX_N105332_3B51.txt | 92 +++ .../MSBNK-Antwerp_Univ-METOX_N105343_C0B4.txt | 58 ++ .../MSBNK-Antwerp_Univ-METOX_N105344_571D.txt | 66 +++ .../MSBNK-Antwerp_Univ-METOX_N105344_CB20.txt | 60 ++ .../MSBNK-Antwerp_Univ-METOX_N105353_60AD.txt | 58 ++ .../MSBNK-Antwerp_Univ-METOX_N105353_BEEB.txt | 60 ++ .../MSBNK-Antwerp_Univ-METOX_N105354_5C2A.txt | 60 ++ .../MSBNK-Antwerp_Univ-METOX_N105426_9CB7.txt | 53 ++ .../MSBNK-Antwerp_Univ-METOX_N105426_B8BB.txt | 53 ++ .../MSBNK-Antwerp_Univ-METOX_N105527_9CB7.txt | 55 ++ .../MSBNK-Antwerp_Univ-METOX_N105528_B8BB.txt | 53 ++ .../MSBNK-Antwerp_Univ-METOX_N105553_60AD.txt | 51 ++ .../MSBNK-Antwerp_Univ-METOX_N105606_EF88.txt | 172 ++++++ .../MSBNK-Antwerp_Univ-METOX_N105606_F638.txt | 100 ++++ .../MSBNK-Antwerp_Univ-METOX_N105606_FB57.txt | 244 ++++++++ .../MSBNK-Antwerp_Univ-METOX_N105626_9C9C.txt | 74 +++ .../MSBNK-Antwerp_Univ-METOX_N105626_9CB7.txt | 110 ++++ .../MSBNK-Antwerp_Univ-METOX_N105626_B8BB.txt | 112 ++++ .../MSBNK-Antwerp_Univ-METOX_N105726_9C9C.txt | 63 ++ .../MSBNK-Antwerp_Univ-METOX_N105727_9CB7.txt | 59 ++ .../MSBNK-Antwerp_Univ-METOX_N105727_B8BB.txt | 63 ++ .../MSBNK-Antwerp_Univ-METOX_N105812_1273.txt | 258 +++++++++ .../MSBNK-Antwerp_Univ-METOX_N105812_E098.txt | 178 ++++++ .../MSBNK-Antwerp_Univ-METOX_N105813_A098.txt | 178 ++++++ .../MSBNK-Antwerp_Univ-METOX_N105826_9C9C.txt | 90 +++ .../MSBNK-Antwerp_Univ-METOX_N105826_9CB7.txt | 58 ++ .../MSBNK-Antwerp_Univ-METOX_N105826_B8BB.txt | 72 +++ .../MSBNK-Antwerp_Univ-METOX_N105906_EF88.txt | 91 +++ .../MSBNK-Antwerp_Univ-METOX_N105906_F638.txt | 85 +++ .../MSBNK-Antwerp_Univ-METOX_N105906_FB57.txt | 105 ++++ .../MSBNK-Antwerp_Univ-METOX_N105916_2347.txt | 99 ++++ .../MSBNK-Antwerp_Univ-METOX_N105916_9EE2.txt | 73 +++ .../MSBNK-Antwerp_Univ-METOX_N105916_CC60.txt | 85 +++ .../MSBNK-Antwerp_Univ-METOX_N105931_187B.txt | 95 +++ .../MSBNK-Antwerp_Univ-METOX_N105931_3B51.txt | 89 +++ .../MSBNK-Antwerp_Univ-METOX_N105931_D0B8.txt | 133 +++++ .../MSBNK-Antwerp_Univ-METOX_N105956_63A5.txt | 59 ++ .../MSBNK-Antwerp_Univ-METOX_N105957_5CB7.txt | 69 +++ .../MSBNK-Antwerp_Univ-METOX_N105958_4D57.txt | 65 +++ .../MSBNK-Antwerp_Univ-METOX_N106006_EF88.txt | 102 ++++ .../MSBNK-Antwerp_Univ-METOX_N106006_F638.txt | 88 +++ .../MSBNK-Antwerp_Univ-METOX_N106006_FB57.txt | 78 +++ .../MSBNK-Antwerp_Univ-METOX_N106014_1273.txt | 60 ++ .../MSBNK-Antwerp_Univ-METOX_N106014_A098.txt | 50 ++ .../MSBNK-Antwerp_Univ-METOX_N106014_E098.txt | 50 ++ .../MSBNK-Antwerp_Univ-METOX_N106016_2347.txt | 66 +++ .../MSBNK-Antwerp_Univ-METOX_N106016_9EE2.txt | 74 +++ .../MSBNK-Antwerp_Univ-METOX_N106016_CC60.txt | 78 +++ .../MSBNK-Antwerp_Univ-METOX_N106026_9C9C.txt | 86 +++ .../MSBNK-Antwerp_Univ-METOX_N106026_9CB7.txt | 86 +++ .../MSBNK-Antwerp_Univ-METOX_N106026_B8BB.txt | 74 +++ .../MSBNK-Antwerp_Univ-METOX_N106106_EF88.txt | 109 ++++ .../MSBNK-Antwerp_Univ-METOX_N106106_F638.txt | 91 +++ .../MSBNK-Antwerp_Univ-METOX_N106106_FB57.txt | 77 +++ .../MSBNK-Antwerp_Univ-METOX_N106117_2347.txt | 73 +++ .../MSBNK-Antwerp_Univ-METOX_N106117_9EE2.txt | 81 +++ .../MSBNK-Antwerp_Univ-METOX_N106117_CC60.txt | 97 ++++ .../MSBNK-Antwerp_Univ-METOX_N106123_D7C8.txt | 57 ++ .../MSBNK-Antwerp_Univ-METOX_N106123_E2CE.txt | 63 ++ .../MSBNK-Antwerp_Univ-METOX_N106126_9C9C.txt | 79 +++ .../MSBNK-Antwerp_Univ-METOX_N106126_9CB7.txt | 77 +++ .../MSBNK-Antwerp_Univ-METOX_N106126_B8BB.txt | 81 +++ .../MSBNK-Antwerp_Univ-METOX_N106206_EF88.txt | 95 +++ .../MSBNK-Antwerp_Univ-METOX_N106206_F638.txt | 79 +++ .../MSBNK-Antwerp_Univ-METOX_N106206_FB57.txt | 95 +++ .../MSBNK-Antwerp_Univ-METOX_N106226_9C9C.txt | 75 +++ .../MSBNK-Antwerp_Univ-METOX_N106226_9CB7.txt | 73 +++ .../MSBNK-Antwerp_Univ-METOX_N106226_B8BB.txt | 79 +++ .../MSBNK-Antwerp_Univ-METOX_N106319_9EE2.txt | 59 ++ .../MSBNK-Antwerp_Univ-METOX_N106418_2347.txt | 54 ++ .../MSBNK-Antwerp_Univ-METOX_N106418_9EE2.txt | 54 ++ .../MSBNK-Antwerp_Univ-METOX_N106431_187B.txt | 62 ++ .../MSBNK-Antwerp_Univ-METOX_N106432_3B51.txt | 82 +++ .../MSBNK-Antwerp_Univ-METOX_N106432_D0B8.txt | 70 +++ .../MSBNK-Antwerp_Univ-METOX_N106512_1273.txt | 55 ++ .../MSBNK-Antwerp_Univ-METOX_N106512_E098.txt | 57 ++ .../MSBNK-Antwerp_Univ-METOX_N106518_2347.txt | 61 ++ .../MSBNK-Antwerp_Univ-METOX_N106518_9EE2.txt | 59 ++ .../MSBNK-Antwerp_Univ-METOX_N106518_CC60.txt | 63 ++ .../MSBNK-Antwerp_Univ-METOX_N106532_187B.txt | 61 ++ .../MSBNK-Antwerp_Univ-METOX_N106533_3B51.txt | 85 +++ .../MSBNK-Antwerp_Univ-METOX_N106533_D0B8.txt | 75 +++ .../MSBNK-Antwerp_Univ-METOX_N106554_5C2A.txt | 71 +++ .../MSBNK-Antwerp_Univ-METOX_N106626_9CB7.txt | 51 ++ .../MSBNK-Antwerp_Univ-METOX_N106626_B8BB.txt | 59 ++ .../MSBNK-Antwerp_Univ-METOX_N106726_9CB7.txt | 57 ++ .../MSBNK-Antwerp_Univ-METOX_N106726_B8BB.txt | 55 ++ .../MSBNK-Antwerp_Univ-METOX_N106826_9CB7.txt | 51 ++ .../MSBNK-Antwerp_Univ-METOX_N106926_9CB7.txt | 53 ++ .../MSBNK-Antwerp_Univ-METOX_N106926_B8BB.txt | 55 ++ .../MSBNK-Antwerp_Univ-METOX_N107026_9CB7.txt | 59 ++ .../MSBNK-Antwerp_Univ-METOX_N107027_B8BB.txt | 59 ++ .../MSBNK-Antwerp_Univ-METOX_N107126_B8BB.txt | 84 +++ .../MSBNK-Antwerp_Univ-METOX_N107127_9C9C.txt | 80 +++ .../MSBNK-Antwerp_Univ-METOX_N107127_9CB7.txt | 72 +++ .../MSBNK-Antwerp_Univ-METOX_N107226_B8BB.txt | 53 ++ .../MSBNK-Antwerp_Univ-METOX_N107227_9CB7.txt | 55 ++ .../MSBNK-Antwerp_Univ-METOX_N107326_9C9C.txt | 51 ++ .../MSBNK-Antwerp_Univ-METOX_N107326_9CB7.txt | 53 ++ .../MSBNK-Antwerp_Univ-METOX_N107326_B8BB.txt | 59 ++ .../MSBNK-Antwerp_Univ-METOX_N107359_4D57.txt | 53 ++ .../MSBNK-Antwerp_Univ-METOX_N107406_EF88.txt | 75 +++ .../MSBNK-Antwerp_Univ-METOX_N107406_F638.txt | 69 +++ .../MSBNK-Antwerp_Univ-METOX_N107406_FB57.txt | 85 +++ .../MSBNK-Antwerp_Univ-METOX_N107416_2347.txt | 117 ++++ .../MSBNK-Antwerp_Univ-METOX_N107416_9EE2.txt | 93 +++ .../MSBNK-Antwerp_Univ-METOX_N107416_CC60.txt | 105 ++++ .../MSBNK-Antwerp_Univ-METOX_N107432_187B.txt | 133 +++++ .../MSBNK-Antwerp_Univ-METOX_N107432_3B51.txt | 107 ++++ .../MSBNK-Antwerp_Univ-METOX_N107432_D0B8.txt | 131 +++++ .../MSBNK-Antwerp_Univ-METOX_N107506_EF88.txt | 79 +++ .../MSBNK-Antwerp_Univ-METOX_N107506_F638.txt | 61 ++ .../MSBNK-Antwerp_Univ-METOX_N107506_FB57.txt | 71 +++ .../MSBNK-Antwerp_Univ-METOX_N107516_CC60.txt | 89 +++ .../MSBNK-Antwerp_Univ-METOX_N107517_2347.txt | 121 ++++ .../MSBNK-Antwerp_Univ-METOX_N107517_9EE2.txt | 89 +++ .../MSBNK-Antwerp_Univ-METOX_N107531_187B.txt | 115 ++++ .../MSBNK-Antwerp_Univ-METOX_N107531_3B51.txt | 107 ++++ .../MSBNK-Antwerp_Univ-METOX_N107531_D0B8.txt | 139 +++++ .../MSBNK-Antwerp_Univ-METOX_N107606_EF88.txt | 97 ++++ .../MSBNK-Antwerp_Univ-METOX_N107606_F638.txt | 67 +++ .../MSBNK-Antwerp_Univ-METOX_N107606_FB57.txt | 83 +++ .../MSBNK-Antwerp_Univ-METOX_N107617_2347.txt | 193 ++++++ .../MSBNK-Antwerp_Univ-METOX_N107617_9EE2.txt | 83 +++ .../MSBNK-Antwerp_Univ-METOX_N107617_CC60.txt | 139 +++++ .../MSBNK-Antwerp_Univ-METOX_N107706_EF88.txt | 74 +++ .../MSBNK-Antwerp_Univ-METOX_N107706_F638.txt | 62 ++ .../MSBNK-Antwerp_Univ-METOX_N107706_FB57.txt | 72 +++ .../MSBNK-Antwerp_Univ-METOX_N107717_2347.txt | 322 +++++++++++ .../MSBNK-Antwerp_Univ-METOX_N107717_9EE2.txt | 78 +++ .../MSBNK-Antwerp_Univ-METOX_N107717_CC60.txt | 124 ++++ .../MSBNK-Antwerp_Univ-METOX_N107806_EF88.txt | 81 +++ .../MSBNK-Antwerp_Univ-METOX_N107806_F638.txt | 69 +++ .../MSBNK-Antwerp_Univ-METOX_N107806_FB57.txt | 69 +++ .../MSBNK-Antwerp_Univ-METOX_N107817_2347.txt | 187 ++++++ .../MSBNK-Antwerp_Univ-METOX_N107817_9EE2.txt | 89 +++ .../MSBNK-Antwerp_Univ-METOX_N107817_CC60.txt | 135 +++++ .../MSBNK-Antwerp_Univ-METOX_N107906_EF88.txt | 107 ++++ .../MSBNK-Antwerp_Univ-METOX_N107906_F638.txt | 101 ++++ .../MSBNK-Antwerp_Univ-METOX_N107906_FB57.txt | 113 ++++ .../MSBNK-Antwerp_Univ-METOX_N107918_2347.txt | 93 +++ .../MSBNK-Antwerp_Univ-METOX_N107918_9EE2.txt | 69 +++ .../MSBNK-Antwerp_Univ-METOX_N107919_CC60.txt | 73 +++ .../MSBNK-Antwerp_Univ-METOX_N107926_9C9C.txt | 101 ++++ .../MSBNK-Antwerp_Univ-METOX_N107926_9CB7.txt | 115 ++++ .../MSBNK-Antwerp_Univ-METOX_N107926_B8BB.txt | 123 ++++ .../MSBNK-Antwerp_Univ-METOX_N108026_9C9C.txt | 84 +++ .../MSBNK-Antwerp_Univ-METOX_N108026_9CB7.txt | 72 +++ .../MSBNK-Antwerp_Univ-METOX_N108026_B8BB.txt | 100 ++++ .../MSBNK-Antwerp_Univ-METOX_N108126_9C9C.txt | 51 ++ .../MSBNK-Antwerp_Univ-METOX_N108126_9CB7.txt | 57 ++ .../MSBNK-Antwerp_Univ-METOX_N108126_B8BB.txt | 67 +++ .../MSBNK-Antwerp_Univ-METOX_N108226_9C9C.txt | 95 +++ .../MSBNK-Antwerp_Univ-METOX_N108226_9CB7.txt | 95 +++ .../MSBNK-Antwerp_Univ-METOX_N108226_B8BB.txt | 121 ++++ .../MSBNK-Antwerp_Univ-METOX_N108312_1273.txt | 240 ++++++++ .../MSBNK-Antwerp_Univ-METOX_N108312_A098.txt | 132 +++++ .../MSBNK-Antwerp_Univ-METOX_N108312_E098.txt | 230 ++++++++ .../MSBNK-Antwerp_Univ-METOX_N108316_2347.txt | 64 ++ .../MSBNK-Antwerp_Univ-METOX_N108316_9EE2.txt | 56 ++ .../MSBNK-Antwerp_Univ-METOX_N108316_CC60.txt | 66 +++ .../MSBNK-Antwerp_Univ-METOX_N108326_9C9C.txt | 128 ++++ .../MSBNK-Antwerp_Univ-METOX_N108327_9CB7.txt | 150 +++++ .../MSBNK-Antwerp_Univ-METOX_N108327_B8BB.txt | 256 ++++++++ .../MSBNK-Antwerp_Univ-METOX_N108341_CB20.txt | 66 +++ .../MSBNK-Antwerp_Univ-METOX_N108342_571D.txt | 60 ++ .../MSBNK-Antwerp_Univ-METOX_N108344_C0B4.txt | 62 ++ .../MSBNK-Antwerp_Univ-METOX_N108412_1273.txt | 222 +++++++ .../MSBNK-Antwerp_Univ-METOX_N108412_A098.txt | 112 ++++ .../MSBNK-Antwerp_Univ-METOX_N108413_E098.txt | 212 +++++++ .../MSBNK-Antwerp_Univ-METOX_N108416_2347.txt | 56 ++ .../MSBNK-Antwerp_Univ-METOX_N108416_9EE2.txt | 58 ++ .../MSBNK-Antwerp_Univ-METOX_N108416_CC60.txt | 66 +++ .../MSBNK-Antwerp_Univ-METOX_N108426_9C9C.txt | 120 ++++ .../MSBNK-Antwerp_Univ-METOX_N108426_9CB7.txt | 150 +++++ .../MSBNK-Antwerp_Univ-METOX_N108426_B8BB.txt | 258 +++++++++ .../MSBNK-Antwerp_Univ-METOX_N108521_02B7.txt | 81 +++ .../MSBNK-Antwerp_Univ-METOX_N108523_D7C8.txt | 89 +++ .../MSBNK-Antwerp_Univ-METOX_N108529_9CB7.txt | 55 ++ .../MSBNK-Antwerp_Univ-METOX_N108616_CC60.txt | 54 ++ .../MSBNK-Antwerp_Univ-METOX_N108617_9EE2.txt | 54 ++ .../MSBNK-Antwerp_Univ-METOX_N108619_2347.txt | 50 ++ .../MSBNK-Antwerp_Univ-METOX_N108627_9C9C.txt | 64 ++ .../MSBNK-Antwerp_Univ-METOX_N108627_9CB7.txt | 64 ++ .../MSBNK-Antwerp_Univ-METOX_N108628_B8BB.txt | 70 +++ .../MSBNK-Antwerp_Univ-METOX_N108631_187B.txt | 56 ++ .../MSBNK-Antwerp_Univ-METOX_N108631_3B51.txt | 54 ++ .../MSBNK-Antwerp_Univ-METOX_N108631_D0B8.txt | 58 ++ .../MSBNK-Antwerp_Univ-METOX_N108706_EF88.txt | 247 ++++++++ .../MSBNK-Antwerp_Univ-METOX_N108706_F638.txt | 265 +++++++++ .../MSBNK-Antwerp_Univ-METOX_N108706_FB57.txt | 175 ++++++ .../MSBNK-Antwerp_Univ-METOX_N108757_4D57.txt | 53 ++ .../MSBNK-Antwerp_Univ-METOX_N108758_5CB7.txt | 51 ++ .../MSBNK-Antwerp_Univ-METOX_N108759_63A5.txt | 53 ++ .../MSBNK-Antwerp_Univ-METOX_N108826_9C9C.txt | 64 ++ .../MSBNK-Antwerp_Univ-METOX_N108826_9CB7.txt | 70 +++ .../MSBNK-Antwerp_Univ-METOX_N108827_B8BB.txt | 72 +++ .../MSBNK-Antwerp_Univ-METOX_N108926_9C9C.txt | 96 +++ .../MSBNK-Antwerp_Univ-METOX_N108926_9CB7.txt | 76 +++ .../MSBNK-Antwerp_Univ-METOX_N108926_B8BB.txt | 82 +++ .../MSBNK-Antwerp_Univ-METOX_N109006_EF88.txt | 103 ++++ .../MSBNK-Antwerp_Univ-METOX_N109006_F638.txt | 93 +++ .../MSBNK-Antwerp_Univ-METOX_N109006_FB57.txt | 71 +++ .../MSBNK-Antwerp_Univ-METOX_N109012_1273.txt | 63 ++ .../MSBNK-Antwerp_Univ-METOX_N109012_E098.txt | 61 ++ .../MSBNK-Antwerp_Univ-METOX_N109018_9EE2.txt | 51 ++ .../MSBNK-Antwerp_Univ-METOX_N109018_CC60.txt | 51 ++ .../MSBNK-Antwerp_Univ-METOX_N109134_3B51.txt | 82 +++ .../MSBNK-Antwerp_Univ-METOX_N109326_9CB7.txt | 55 ++ .../MSBNK-Antwerp_Univ-METOX_N109326_B8BB.txt | 51 ++ .../MSBNK-Antwerp_Univ-METOX_N109414_1273.txt | 130 +++++ .../MSBNK-Antwerp_Univ-METOX_N109414_A098.txt | 140 +++++ .../MSBNK-Antwerp_Univ-METOX_N109414_E098.txt | 96 +++ .../MSBNK-Antwerp_Univ-METOX_N109416_2347.txt | 110 ++++ .../MSBNK-Antwerp_Univ-METOX_N109416_9EE2.txt | 98 ++++ .../MSBNK-Antwerp_Univ-METOX_N109416_CC60.txt | 96 +++ .../MSBNK-Antwerp_Univ-METOX_N109426_9C9C.txt | 84 +++ .../MSBNK-Antwerp_Univ-METOX_N109426_9CB7.txt | 54 ++ .../MSBNK-Antwerp_Univ-METOX_N109426_B8BB.txt | 56 ++ .../MSBNK-Antwerp_Univ-METOX_N109506_EF88.txt | 183 ++++++ .../MSBNK-Antwerp_Univ-METOX_N109506_F638.txt | 173 ++++++ .../MSBNK-Antwerp_Univ-METOX_N109506_FB57.txt | 145 +++++ .../MSBNK-Antwerp_Univ-METOX_N109626_9C9C.txt | 57 ++ .../MSBNK-Antwerp_Univ-METOX_N109626_9CB7.txt | 55 ++ .../MSBNK-Antwerp_Univ-METOX_N109626_B8BB.txt | 57 ++ .../MSBNK-Antwerp_Univ-METOX_N109726_9C9C.txt | 137 +++++ .../MSBNK-Antwerp_Univ-METOX_N109726_9CB7.txt | 115 ++++ .../MSBNK-Antwerp_Univ-METOX_N109726_B8BB.txt | 125 ++++ .../MSBNK-Antwerp_Univ-METOX_N109828_B8BB.txt | 81 +++ .../MSBNK-Antwerp_Univ-METOX_N109926_9CB7.txt | 56 ++ .../MSBNK-Antwerp_Univ-METOX_N109926_B8BB.txt | 56 ++ .../MSBNK-Antwerp_Univ-METOX_N109959_63A5.txt | 178 ++++++ .../MSBNK-Antwerp_Univ-METOX_N110008_F638.txt | 51 ++ .../MSBNK-Antwerp_Univ-METOX_N110026_9C9C.txt | 69 +++ .../MSBNK-Antwerp_Univ-METOX_N110026_9CB7.txt | 61 ++ .../MSBNK-Antwerp_Univ-METOX_N110026_B8BB.txt | 67 +++ .../MSBNK-Antwerp_Univ-METOX_N110126_9CB7.txt | 78 +++ .../MSBNK-Antwerp_Univ-METOX_N110127_9C9C.txt | 68 +++ .../MSBNK-Antwerp_Univ-METOX_N110127_B8BB.txt | 98 ++++ .../MSBNK-Antwerp_Univ-METOX_P100101_EF88.txt | 57 ++ .../MSBNK-Antwerp_Univ-METOX_P100101_F638.txt | 79 +++ .../MSBNK-Antwerp_Univ-METOX_P100101_FB57.txt | 60 ++ .../MSBNK-Antwerp_Univ-METOX_P100102_F638.txt | 159 +++++ .../MSBNK-Antwerp_Univ-METOX_P100102_FB57.txt | 115 ++++ .../MSBNK-Antwerp_Univ-METOX_P100103_F638.txt | 58 ++ .../MSBNK-Antwerp_Univ-METOX_P100104_EF88.txt | 60 ++ .../MSBNK-Antwerp_Univ-METOX_P100105_F638.txt | 57 ++ .../MSBNK-Antwerp_Univ-METOX_P100121_EBBF.txt | 59 ++ .../MSBNK-Antwerp_Univ-METOX_P100133_9EE2.txt | 59 ++ .../MSBNK-Antwerp_Univ-METOX_P100201_EF88.txt | 78 +++ .../MSBNK-Antwerp_Univ-METOX_P100201_F638.txt | 62 ++ .../MSBNK-Antwerp_Univ-METOX_P100201_FB57.txt | 79 +++ 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++ .../MSBNK-Antwerp_Univ-METOX_P102503_EF88.txt | 54 ++ .../MSBNK-Antwerp_Univ-METOX_P102504_F638.txt | 68 +++ .../MSBNK-Antwerp_Univ-METOX_P102601_EF88.txt | 81 +++ .../MSBNK-Antwerp_Univ-METOX_P102601_F638.txt | 73 +++ .../MSBNK-Antwerp_Univ-METOX_P102601_FB57.txt | 77 +++ .../MSBNK-Antwerp_Univ-METOX_P102701_EF88.txt | 68 +++ .../MSBNK-Antwerp_Univ-METOX_P102701_F638.txt | 66 +++ .../MSBNK-Antwerp_Univ-METOX_P102701_FB57.txt | 146 +++++ .../MSBNK-Antwerp_Univ-METOX_P102801_F638.txt | 101 ++++ .../MSBNK-Antwerp_Univ-METOX_P103003_EF88.txt | 66 +++ .../MSBNK-Antwerp_Univ-METOX_P103004_FB57.txt | 78 +++ .../MSBNK-Antwerp_Univ-METOX_P103005_F638.txt | 64 ++ .../MSBNK-Antwerp_Univ-METOX_P103101_EF88.txt | 71 +++ .../MSBNK-Antwerp_Univ-METOX_P103101_F638.txt | 61 ++ .../MSBNK-Antwerp_Univ-METOX_P103101_FB57.txt | 77 +++ .../MSBNK-Antwerp_Univ-METOX_P103201_EF88.txt | 133 +++++ .../MSBNK-Antwerp_Univ-METOX_P103201_F638.txt | 137 +++++ .../MSBNK-Antwerp_Univ-METOX_P103201_FB57.txt | 54 ++ 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+++ .../MSBNK-Antwerp_Univ-METOX_P103704_EF88.txt | 227 ++++++++ .../MSBNK-Antwerp_Univ-METOX_P103704_F638.txt | 147 +++++ .../MSBNK-Antwerp_Univ-METOX_P103704_FB57.txt | 213 +++++++ .../MSBNK-Antwerp_Univ-METOX_P103904_F638.txt | 53 ++ .../MSBNK-Antwerp_Univ-METOX_P103905_EF88.txt | 57 ++ .../MSBNK-Antwerp_Univ-METOX_P103905_FB57.txt | 53 ++ .../MSBNK-Antwerp_Univ-METOX_P104101_EF88.txt | 121 ++++ .../MSBNK-Antwerp_Univ-METOX_P104101_FB57.txt | 139 +++++ .../MSBNK-Antwerp_Univ-METOX_P104102_F638.txt | 97 ++++ .../MSBNK-Antwerp_Univ-METOX_P104601_EF88.txt | 75 +++ .../MSBNK-Antwerp_Univ-METOX_P104601_F638.txt | 71 +++ .../MSBNK-Antwerp_Univ-METOX_P104601_FB57.txt | 71 +++ .../MSBNK-Antwerp_Univ-METOX_P104701_EF88.txt | 81 +++ .../MSBNK-Antwerp_Univ-METOX_P104701_F638.txt | 79 +++ .../MSBNK-Antwerp_Univ-METOX_P104701_FB57.txt | 75 +++ .../MSBNK-Antwerp_Univ-METOX_P105003_EF88.txt | 61 ++ .../MSBNK-Antwerp_Univ-METOX_P105003_F638.txt | 63 ++ .../MSBNK-Antwerp_Univ-METOX_P105003_FB57.txt | 57 ++ .../MSBNK-Antwerp_Univ-METOX_P105206_EF88.txt | 51 ++ .../MSBNK-Antwerp_Univ-METOX_P105303_FB57.txt | 114 ++++ .../MSBNK-Antwerp_Univ-METOX_P105304_EF88.txt | 110 ++++ .../MSBNK-Antwerp_Univ-METOX_P105304_F638.txt | 102 ++++ .../MSBNK-Antwerp_Univ-METOX_P200101_EF88.txt | 81 +++ .../MSBNK-Antwerp_Univ-METOX_P200101_F638.txt | 71 +++ .../MSBNK-Antwerp_Univ-METOX_P200101_FB57.txt | 83 +++ .../MSBNK-Antwerp_Univ-METOX_P200201_EF88.txt | 75 +++ .../MSBNK-Antwerp_Univ-METOX_P200201_F638.txt | 73 +++ .../MSBNK-Antwerp_Univ-METOX_P200203_FB57.txt | 67 +++ 810 files changed, 77535 insertions(+) create mode 100644 Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100101_F638.txt create mode 100644 Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100102_EF88.txt create mode 100644 Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100103_FB57.txt create mode 100644 Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100106_EF88.txt create mode 100644 Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100106_F638.txt create mode 100644 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file mode 100644 index 00000000000..9dbad2a1ff6 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100101_F638.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100101_F638 +RECORD_TITLE: SPHINGOMYELIN; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2022.03.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1001 +CH$NAME: SPHINGOMYELIN +CH$NAME: N-(octadecanoyl)-sphing-4-enine-1-phosphocholine +CH$NAME: [(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C41H83N2O6P +CH$EXACT_MASS: 730.5989 +CH$SMILES: C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m0/s1 +CH$LINK: CAS 58909-84-5 +CH$LINK: CHEBI 83358 +CH$LINK: LIPIDMAPS LMSP03010001 +CH$LINK: PUBCHEM CID:6453725 +CH$LINK: INCHIKEY LKQLRGMMMAHREN-YJFXYUILSA-N +CH$LINK: CHEMSPIDER 4956085 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 86-1577 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.709 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 388.3953 +MS$FOCUSED_ION: PRECURSOR_M/Z 731.6062 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 90286 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0900000000-372ac35630b69f66c500 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0963 C5H12N+ 2 86.0964 -1.5 + 104.1075 CH17N2OP+ 2 104.1073 2.27 + 125.0011 C2H6O4P+ 4 124.9998 9.87 + 184.0729 C9H12O4+ 5 184.073 -0.41 + 185.0762 C4H13N2O6+ 2 185.0768 -3.49 + 197.6303 C3H83NO4+ 2 197.6317 -7.05 + 265.286 C12H42O3P+ 6 265.2866 -2.43 + 507.29 C31H42NO3P+ 12 507.2897 0.65 + 679.3876 C39H56N2O6P+ 2 679.3871 0.86 + 713.6029 C41H82N2O5P+ 1 713.5956 10.3 + 714.6028 C41H83N2O5P+ 1 714.6034 -0.82 + 731.6098 C41H84N2O6P+ 1 731.6062 5.02 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 86.0963 595.9 27 + 104.1075 436.1 20 + 125.0011 227.2 10 + 184.0729 21294 999 + 185.0762 1218.7 57 + 197.6303 22.8 1 + 265.286 124 5 + 507.29 42.7 2 + 679.3876 25.2 1 + 713.6029 248.2 11 + 714.6028 104.2 4 + 731.6098 1170.5 54 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100102_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100102_EF88.txt new file mode 100644 index 00000000000..8874452ad12 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100102_EF88.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100102_EF88 +RECORD_TITLE: SPHINGOMYELIN; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2022.03.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1001 +CH$NAME: SPHINGOMYELIN +CH$NAME: N-(octadecanoyl)-sphing-4-enine-1-phosphocholine +CH$NAME: [(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C41H83N2O6P +CH$EXACT_MASS: 730.5989 +CH$SMILES: C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m0/s1 +CH$LINK: CAS 58909-84-5 +CH$LINK: CHEBI 83358 +CH$LINK: LIPIDMAPS LMSP03010001 +CH$LINK: PUBCHEM CID:6453725 +CH$LINK: INCHIKEY LKQLRGMMMAHREN-YJFXYUILSA-N +CH$LINK: CHEMSPIDER 4956085 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 86-734 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.709 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 388.3953 +MS$FOCUSED_ION: PRECURSOR_M/Z 731.6062 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 79559 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0900000600-8181df470785b6170d76 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.095 C5H12N+ 3 86.0964 -17.05 + 98.9821 H4O4P+ 1 98.9842 -20.68 + 124.9977 C4HN2O3+ 3 124.9982 -3.45 + 184.0726 C9H12O4+ 5 184.073 -2.31 + 185.0745 C9H14O2P+ 3 185.0726 10.57 + 287.1721 C14H25NO5+ 6 287.1727 -2.09 + 412.3131 C27H43NP+ 10 412.3128 0.93 + 546.486 C28H69NO6P+ 14 546.4857 0.54 + 705.4024 C41H58N2O6P+ 1 705.4027 -0.49 + 713.5957 C41H82N2O5P+ 1 713.5956 0.15 + 731.6078 C41H84N2O6P+ 1 731.6062 2.28 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 86.095 641.7 56 + 98.9821 182.9 16 + 124.9977 94.1 8 + 184.0726 11388 999 + 185.0745 236.3 20 + 287.1721 57.6 5 + 412.3131 164.5 14 + 546.486 63.1 5 + 705.4024 182.8 16 + 713.5957 277.5 24 + 731.6078 7588.6 665 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100103_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100103_FB57.txt new file mode 100644 index 00000000000..bcd148233a1 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100103_FB57.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100103_FB57 +RECORD_TITLE: SPHINGOMYELIN; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2022.03.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1001 +CH$NAME: SPHINGOMYELIN +CH$NAME: N-(octadecanoyl)-sphing-4-enine-1-phosphocholine +CH$NAME: [(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C41H83N2O6P +CH$EXACT_MASS: 730.5989 +CH$SMILES: C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m0/s1 +CH$LINK: CAS 58909-84-5 +CH$LINK: CHEBI 83358 +CH$LINK: LIPIDMAPS LMSP03010001 +CH$LINK: PUBCHEM CID:6453725 +CH$LINK: INCHIKEY LKQLRGMMMAHREN-YJFXYUILSA-N +CH$LINK: CHEMSPIDER 4956085 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-733 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 17.709 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 388.3953 +MS$FOCUSED_ION: PRECURSOR_M/Z 731.6062 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 68107 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-1900000000-6c1e39124070d56d102f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0717 C4H9N+ 3 71.073 -17.79 + 80.9731 H2O3P+ 1 80.9736 -6.58 + 86.0971 CH15N2P+ 2 86.0967 3.93 + 101.2407 C3H34P+ 1 101.2393 13.69 + 104.1058 C5H14NO+ 3 104.107 -11.84 + 123.1142 C2H20O3P+ 4 123.1145 -1.9 + 124.9992 C2H6O4P+ 3 124.9998 -4.74 + 128.1059 C7H14NO+ 4 128.107 -8.17 + 137.1317 C10H17+ 4 137.1325 -5.86 + 166.0622 C9H10O3+ 6 166.0624 -1.76 + 184.0728 C9H12O4+ 5 184.073 -1.33 + 185.0761 C4H13N2O6+ 2 185.0768 -3.72 + 222.9699 C11N2O2P+ 3 222.9692 3.2 + 443.1716 C27H25NO5+ 11 443.1727 -2.5 + 719.6011 C40H84N2O6P+ 1 719.6062 -7.03 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 71.0717 78.4 5 + 80.9731 107.5 7 + 86.0971 2547.8 170 + 101.2407 69.2 4 + 104.1058 401.3 26 + 123.1142 58 3 + 124.9992 1116.3 74 + 128.1059 71.1 4 + 137.1317 102.2 6 + 166.0622 260.1 17 + 184.0728 14955.7 999 + 185.0761 260 17 + 222.9699 68.3 4 + 443.1716 114 7 + 719.6011 48.1 3 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100106_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100106_EF88.txt new file mode 100644 index 00000000000..30ebd06e2c7 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100106_EF88.txt @@ -0,0 +1,183 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100106_EF88 +RECORD_TITLE: Methandrostenolone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1001 +CH$NAME: Methandrostenolone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H28O2 +CH$EXACT_MASS: 300.2089 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)C=C[C@]34C +CH$IUPAC: InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 +CH$LINK: CAS 72-63-9 +CH$LINK: CHEBI 6810 +CH$LINK: KEGG D00389 +CH$LINK: LIPIDMAPS LMST02020013 +CH$LINK: PUBCHEM CID:6300 +CH$LINK: INCHIKEY XWALNWXLMVGSFR-HLXURNFRSA-N +CH$LINK: CHEMSPIDER 6061 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1645 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.154 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 301.2173 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 376302 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-2900000000-3af2bf7a21cf2301053b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0496 C4H7O+ 1 71.0491 5.77 + 77.039 C6H5+ 1 77.0386 5.33 + 79.0545 C6H7+ 1 79.0542 3.78 + 81.07 C6H9+ 1 81.0699 1.06 + 83.0502 C5H7O+ 1 83.0491 12.8 + 83.0863 C6H11+ 1 83.0855 8.96 + 85.0637 C5H9O+ 1 85.0648 -12.62 + 91.054 C7H7+ 1 91.0542 -2.41 + 93.0693 C7H9+ 1 93.0699 -5.89 + 95.0852 C7H11+ 1 95.0855 -3.35 + 103.0522 C8H7+ 1 103.0542 -19.35 + 105.0705 C8H9+ 1 105.0699 5.54 + 107.0852 C8H11+ 1 107.0855 -2.65 + 109.1003 C8H13+ 1 109.1012 -7.9 + 115.054 C9H7+ 1 115.0542 -1.57 + 117.0679 C9H9+ 1 117.0699 -16.71 + 119.0857 C9H11+ 1 119.0855 1.85 + 121.0648 C8H9O+ 1 121.0648 0.36 + 121.0998 C9H13+ 1 121.1012 -11.66 + 123.079 C8H11O+ 1 123.0804 -11.85 + 123.1182 C9H15+ 1 123.1168 11.3 + 125.0953 C8H13O+ 1 125.0961 -6.34 + 127.0559 C10H7+ 1 127.0542 12.87 + 131.0461 C9H7O+ 1 131.0491 -23.05 + 131.0866 C10H11+ 1 131.0855 7.97 + 133.0644 C9H9O+ 1 133.0648 -3.08 + 133.1006 C10H13+ 1 133.1012 -4.18 + 135.0799 C9H11O+ 1 135.0804 -3.84 + 135.116 C10H15+ 1 135.1168 -6.44 + 136.0866 C9H12O+ 1 136.0883 -12.26 + 137.0585 C8H9O2+ 1 137.0597 -8.88 + 143.0839 C11H11+ 1 143.0855 -11.05 + 144.0572 C10H8O+ 1 144.057 1.7 + 145.0644 C10H9O+ 1 145.0648 -2.51 + 145.1001 C11H13+ 1 145.1012 -7.62 + 146.0735 C10H10O+ 1 146.0726 5.72 + 147.08 C10H11O+ 1 147.0804 -2.66 + 147.1168 C11H15+ 1 147.1168 -0.14 + 149.1326 C11H17+ 1 149.1325 0.74 + 150.1368 C11H18+ 1 150.1403 -23.54 + 155.0855 C12H11+ 1 155.0855 -0.01 + 157.0679 C11H9O+ 1 157.0648 19.91 + 157.1001 C12H13+ 1 157.1012 -6.78 + 158.0751 C11H10O+ 1 158.0726 15.6 + 159.0791 C11H11O+ 1 159.0804 -8.12 + 159.1161 C12H15+ 1 159.1168 -4.83 + 160.1208 C12H16+ 1 160.1247 -23.79 + 161.0967 C11H13O+ 1 161.0961 4.02 + 161.1322 C12H17+ 1 161.1325 -2.02 + 163.1482 C12H19+ 1 163.1481 0.24 + 171.0794 C12H11O+ 1 171.0804 -6.16 + 173.096 C12H13O+ 1 173.0961 -0.35 + 175.1157 C12H15O+ 1 175.1117 22.72 + 175.1471 C13H19+ 1 175.1481 -5.59 + 177.0899 C11H13O2+ 1 177.091 -6.11 + 185.0959 C13H13O+ 1 185.0961 -1.28 + 185.1337 C14H17+ 1 185.1325 6.69 + 187.1109 C13H15O+ 1 187.1117 -4.68 + 189.1263 C13H17O+ 1 189.1274 -5.75 + 199.11 C14H15O+ 1 199.1117 -8.91 + 201.1286 C14H17O+ 1 201.1274 6 + 213.1232 C15H17O+ 1 213.1274 -19.82 + 215.145 C15H19O+ 1 215.143 9.15 + 227.1422 C16H19O+ 1 227.143 -3.7 + 228.1471 C16H20O+ 1 228.1509 -16.7 + 243.1768 C17H23O+ 1 243.1743 10.03 + 283.2068 C20H27O+ 1 283.2056 4.06 +PK$NUM_PEAK: 67 +PK$PEAK: m/z int. rel.int. + 71.0496 648.8 16 + 77.039 1374 35 + 79.0545 1434.1 37 + 81.07 3603.1 93 + 83.0502 187.7 4 + 83.0863 128.7 3 + 85.0637 97.4 2 + 91.054 1617.3 41 + 93.0693 7195.3 185 + 95.0852 2344.2 60 + 103.0522 196.4 5 + 105.0705 1381.2 35 + 107.0852 4931.5 127 + 109.1003 1810.9 46 + 115.054 472.1 12 + 117.0679 136.4 3 + 119.0857 1664.7 43 + 121.0648 38660.2 999 + 121.0998 2506.5 64 + 123.079 164.3 4 + 123.1182 567.3 14 + 125.0953 221.2 5 + 127.0559 69.4 1 + 131.0461 86 2 + 131.0866 255.2 6 + 133.0644 460 11 + 133.1006 673.9 17 + 135.0799 1636.8 42 + 135.116 337.2 8 + 136.0866 56.9 1 + 137.0585 81 2 + 143.0839 65.4 1 + 144.0572 69.7 1 + 145.0644 702.2 18 + 145.1001 49 1 + 146.0735 147 3 + 147.08 2345.3 60 + 147.1168 484.5 12 + 149.1326 9609.5 248 + 150.1368 822 21 + 155.0855 68.3 1 + 157.0679 124.8 3 + 157.1001 103.3 2 + 158.0751 175.4 4 + 159.0791 594.1 15 + 159.1161 116.3 3 + 160.1208 144.6 3 + 161.0967 1113.6 28 + 161.1322 864.8 22 + 163.1482 1597.4 41 + 171.0794 172.8 4 + 173.096 2252.6 58 + 175.1157 523.4 13 + 175.1471 317.2 8 + 177.0899 43.9 1 + 185.0959 90.3 2 + 185.1337 135.8 3 + 187.1109 1071.1 27 + 189.1263 250.3 6 + 199.11 266.6 6 + 201.1286 261 6 + 213.1232 223.5 5 + 215.145 92.3 2 + 227.1422 459 11 + 228.1471 161.2 4 + 243.1768 98.7 2 + 283.2068 329.3 8 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100106_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100106_F638.txt new file mode 100644 index 00000000000..1a571a8ff8c --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100106_F638.txt @@ -0,0 +1,187 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100106_F638 +RECORD_TITLE: Methandrostenolone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1001 +CH$NAME: Methandrostenolone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H28O2 +CH$EXACT_MASS: 300.2089 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)C=C[C@]34C +CH$IUPAC: InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 +CH$LINK: CAS 72-63-9 +CH$LINK: CHEBI 6810 +CH$LINK: KEGG D00389 +CH$LINK: LIPIDMAPS LMST02020013 +CH$LINK: PUBCHEM CID:6300 +CH$LINK: INCHIKEY XWALNWXLMVGSFR-HLXURNFRSA-N +CH$LINK: CHEMSPIDER 6061 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1166 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 301.2172 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 414779 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00dj-1910000000-57c1f9811d52cda7d5a4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.049 C4H7O+ 1 71.0491 -1.95 + 77.0381 C6H5+ 1 77.0386 -6.51 + 78.0446 C6H6+ 1 78.0464 -23.7 + 79.0549 C6H7+ 1 79.0542 9.01 + 81.0706 C6H9+ 1 81.0699 8.32 + 85.0653 C5H9O+ 1 85.0648 5.92 + 91.0545 C7H7+ 1 91.0542 2.87 + 93.0696 C7H9+ 1 93.0699 -3.23 + 95.0855 C7H11+ 1 95.0855 -0.73 + 105.0705 C8H9+ 1 105.0699 6.03 + 107.0853 C8H11+ 1 107.0855 -1.8 + 109.0632 C7H9O+ 1 109.0648 -14.33 + 109.1004 C8H13+ 1 109.1012 -7.41 + 111.0801 C7H11O+ 1 111.0804 -2.76 + 119.0866 C9H11+ 1 119.0855 8.82 + 121.0651 C8H9O+ 1 121.0648 2.72 + 121.1009 C9H13+ 1 121.1012 -2.28 + 122.107 C9H14+ 1 122.109 -16.53 + 123.0787 C8H11O+ 1 123.0804 -14.22 + 123.1166 C9H15+ 1 123.1168 -1.52 + 125.0953 C8H13O+ 1 125.0961 -6.54 + 132.0593 C9H8O+ 1 132.057 17.5 + 133.0639 C9H9O+ 1 133.0648 -7 + 133.1015 C10H13+ 1 133.1012 2.1 + 135.0798 C9H11O+ 1 135.0804 -4.53 + 135.1173 C10H15+ 1 135.1168 3.46 + 137.0596 C8H9O2+ 1 137.0597 -0.88 + 141.0729 C11H9+ 1 141.0699 21.49 + 145.0639 C10H9O+ 1 145.0648 -5.92 + 145.1011 C11H13+ 1 145.1012 -0.46 + 146.0735 C10H10O+ 1 146.0726 5.94 + 147.0808 C10H11O+ 1 147.0804 2.19 + 147.1167 C11H15+ 1 147.1168 -0.75 + 148.0863 C10H12O+ 1 148.0883 -13.58 + 149.1328 C11H17+ 1 149.1325 2.39 + 159.0809 C11H11O+ 1 159.0804 2.93 + 159.1158 C12H15+ 1 159.1168 -6.4 + 161.0961 C11H13O+ 1 161.0961 -0.21 + 161.132 C12H17+ 1 161.1325 -2.83 + 163.1484 C12H19+ 1 163.1481 1.93 + 164.1549 C12H20+ 1 164.156 -6.2 + 167.1431 C11H19O+ 1 167.143 0.19 + 169.0627 C12H9O+ 1 169.0648 -12.48 + 171.0811 C12H11O+ 1 171.0804 4.03 + 172.0903 C12H12O+ 1 172.0883 12.06 + 173.0959 C12H13O+ 1 173.0961 -0.85 + 175.1127 C12H15O+ 1 175.1117 5.23 + 175.149 C13H19+ 1 175.1481 4.81 + 177.0917 C11H13O2+ 1 177.091 3.74 + 187.1119 C13H15O+ 1 187.1117 0.72 + 189.1265 C13H17O+ 1 189.1274 -4.79 + 189.1616 C14H21+ 1 189.1638 -11.39 + 193.1601 C13H21O+ 1 193.1587 7.16 + 198.1037 C14H14O+ 1 198.1039 -1.01 + 199.1097 C14H15O+ 1 199.1117 -10.13 + 201.1282 C14H17O+ 1 201.1274 4.2 + 213.1263 C15H17O+ 1 213.1274 -5.12 + 214.1316 C15H18O+ 1 214.1352 -16.75 + 227.1429 C16H19O+ 1 227.143 -0.62 + 228.1486 C16H20O+ 1 228.1509 -10.03 + 231.1761 C16H23O+ 1 231.1743 7.45 + 243.1755 C17H23O+ 1 243.1743 4.96 + 246.1424 C19H18+ 1 246.1403 8.49 + 255.1715 C18H23O+ 1 255.1743 -11.15 + 265.1964 C20H25+ 1 265.1951 4.95 + 272.177 C18H24O2+ 1 272.1771 -0.48 + 283.2057 C20H27O+ 1 283.2056 0.11 + 284.2097 C20H28O+ 1 284.2135 -13.14 + 301.2174 C20H29O2+ 1 301.2162 3.96 +PK$NUM_PEAK: 69 +PK$PEAK: m/z int. rel.int. + 71.049 375.4 13 + 77.0381 728 26 + 78.0446 81.3 3 + 79.0549 213 7 + 81.0706 2233.5 82 + 85.0653 99.2 3 + 91.0545 968.8 35 + 93.0696 2553.1 94 + 95.0855 2430.6 89 + 105.0705 445.3 16 + 107.0853 1974.4 72 + 109.0632 155.3 5 + 109.1004 1336.4 49 + 111.0801 239.5 8 + 119.0866 412.7 15 + 121.0651 27074.8 999 + 121.1009 3261.1 120 + 122.107 114 4 + 123.0787 173.4 6 + 123.1166 996 36 + 125.0953 51.2 1 + 132.0593 58.1 2 + 133.0639 1275 47 + 133.1015 209.2 7 + 135.0798 1305.2 48 + 135.1173 1378.7 50 + 137.0596 659.2 24 + 141.0729 169.9 6 + 145.0639 159.4 5 + 145.1011 98.2 3 + 146.0735 266.1 9 + 147.0808 3269.2 120 + 147.1167 243.3 8 + 148.0863 160.1 5 + 149.1328 23263.5 858 + 159.0809 1183.2 43 + 159.1158 124.2 4 + 161.0961 1898.4 70 + 161.132 2427.9 89 + 163.1484 1769.3 65 + 164.1549 142 5 + 167.1431 143.9 5 + 169.0627 118.8 4 + 171.0811 165 6 + 172.0903 126.1 4 + 173.0959 3134.9 115 + 175.1127 223.3 8 + 175.149 1222.8 45 + 177.0917 44 1 + 187.1119 1179.6 43 + 189.1265 195.2 7 + 189.1616 113.7 4 + 193.1601 105.1 3 + 198.1037 150 5 + 199.1097 198.5 7 + 201.1282 585.4 21 + 213.1263 1010.7 37 + 214.1316 58.3 2 + 227.1429 1169.1 43 + 228.1486 290.1 10 + 231.1761 111 4 + 243.1755 349.8 12 + 246.1424 119.3 4 + 255.1715 255 9 + 265.1964 104.5 3 + 272.177 119.2 4 + 283.2057 8376.1 309 + 284.2097 149.8 5 + 301.2174 6558.1 241 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100106_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100106_FB57.txt new file mode 100644 index 00000000000..167a54c6cf6 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100106_FB57.txt @@ -0,0 +1,153 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100106_FB57 +RECORD_TITLE: Methandrostenolone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1001 +CH$NAME: Methandrostenolone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H28O2 +CH$EXACT_MASS: 300.2089 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)C=C[C@]34C +CH$IUPAC: InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 +CH$LINK: CAS 72-63-9 +CH$LINK: CHEBI 6810 +CH$LINK: KEGG D00389 +CH$LINK: LIPIDMAPS LMST02020013 +CH$LINK: PUBCHEM CID:6300 +CH$LINK: INCHIKEY XWALNWXLMVGSFR-HLXURNFRSA-N +CH$LINK: CHEMSPIDER 6061 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1697 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.153 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 301.2176 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 266903 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00fu-8900000000-4a514d6aa0c7e4e4f148 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0486 C4H7O+ 1 71.0491 -7.25 + 77.0388 C6H5+ 1 77.0386 2.5 + 78.0446 C6H6+ 1 78.0464 -23.53 + 79.0547 C6H7+ 1 79.0542 6.44 + 81.034 C5H5O+ 1 81.0335 5.76 + 81.0699 C6H9+ 1 81.0699 -0.25 + 83.0482 C5H7O+ 1 83.0491 -10.99 + 83.0841 C6H11+ 1 83.0855 -17.12 + 85.0654 C5H9O+ 1 85.0648 7.72 + 91.0545 C7H7+ 1 91.0542 2.58 + 93.0698 C7H9+ 1 93.0699 -0.8 + 95.0848 C7H11+ 1 95.0855 -7.66 + 103.0544 C8H7+ 1 103.0542 1.78 + 105.0696 C8H9+ 1 105.0699 -3.03 + 107.0514 C7H7O+ 1 107.0491 21.32 + 107.0849 C8H11+ 1 107.0855 -6.17 + 108.0597 C7H8O+ 1 108.057 24.95 + 109.0652 C7H9O+ 1 109.0648 4.09 + 109.1008 C8H13+ 1 109.1012 -3.6 + 115.0537 C9H7+ 1 115.0542 -4.73 + 117.0694 C9H9+ 1 117.0699 -3.76 + 119.0851 C9H11+ 1 119.0855 -3.27 + 121.065 C8H9O+ 1 121.0648 1.51 + 127.0549 C10H7+ 1 127.0542 5.1 + 128.0621 C10H8+ 1 128.0621 0.14 + 129.0688 C10H9+ 1 129.0699 -8.25 + 130.0775 C10H10+ 1 130.0777 -1.76 + 131.049 C9H7O+ 1 131.0491 -1.37 + 131.084 C10H11+ 1 131.0855 -11.55 + 132.0578 C9H8O+ 1 132.057 6.05 + 133.0641 C9H9O+ 1 133.0648 -5.43 + 133.1021 C10H13+ 1 133.1012 7.21 + 135.044 C8H7O2+ 1 135.0441 -0.08 + 135.0809 C9H11O+ 1 135.0804 3.36 + 141.0689 C11H9+ 1 141.0699 -6.94 + 142.0742 C11H10+ 1 142.0777 -24.36 + 145.0657 C10H9O+ 1 145.0648 6.18 + 145.0986 C11H13+ 1 145.1012 -17.7 + 146.0719 C10H10O+ 1 146.0726 -5.01 + 147.0802 C10H11O+ 1 147.0804 -1.64 + 149.1312 C11H17+ 1 149.1325 -8.28 + 155.0823 C12H11+ 1 155.0855 -20.83 + 157.0982 C12H13+ 1 157.1012 -19.22 + 158.0726 C11H10O+ 1 158.0726 0.08 + 159.081 C11H11O+ 1 159.0804 3.77 + 161.1321 C12H17+ 1 161.1325 -2.49 + 165.0685 C13H9+ 1 165.0699 -8.33 + 169.1031 C13H13+ 1 169.1012 11.25 + 171.0801 C12H11O+ 1 171.0804 -1.95 + 173.0946 C12H13O+ 1 173.0961 -8.48 + 184.084 C13H12O+ 1 184.0883 -23.08 + 197.0953 C14H13O+ 1 197.0961 -4.04 +PK$NUM_PEAK: 52 +PK$PEAK: m/z int. rel.int. + 71.0486 309.3 15 + 77.0388 9268.9 462 + 78.0446 746.1 37 + 79.0547 2020.8 100 + 81.034 164.8 8 + 81.0699 3019.7 150 + 83.0482 156.7 7 + 83.0841 230.1 11 + 85.0654 248.5 12 + 91.0545 12134.1 605 + 93.0698 6106.1 304 + 95.0848 1245 62 + 103.0544 1202.8 60 + 105.0696 1890.5 94 + 107.0514 407.4 20 + 107.0849 1971.1 98 + 108.0597 162 8 + 109.0652 381.9 19 + 109.1008 1081.2 53 + 115.0537 1153.8 57 + 117.0694 1295.6 64 + 119.0851 907 45 + 121.065 20014.2 999 + 127.0549 340.4 16 + 128.0621 329.5 16 + 129.0688 135 6 + 130.0775 94.2 4 + 131.049 109.8 5 + 131.084 387.8 19 + 132.0578 653.3 32 + 133.0641 164.6 8 + 133.1021 222.9 11 + 135.044 60.2 3 + 135.0809 975.7 48 + 141.0689 150.8 7 + 142.0742 88.8 4 + 145.0657 562.8 28 + 145.0986 227.2 11 + 146.0719 376.8 18 + 147.0802 796 39 + 149.1312 41.6 2 + 155.0823 135.8 6 + 157.0982 55.2 2 + 158.0726 488.2 24 + 159.081 278.5 13 + 161.1321 145.4 7 + 165.0685 104.5 5 + 169.1031 89.1 4 + 171.0801 165 8 + 173.0946 67.3 3 + 184.084 72 3 + 197.0953 268.2 13 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100111_1273.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100111_1273.txt new file mode 100644 index 00000000000..ba70341d0ec --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100111_1273.txt @@ -0,0 +1,163 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100111_1273 +RECORD_TITLE: Methandrostenolone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1001 +CH$NAME: Methandrostenolone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H28O2 +CH$EXACT_MASS: 300.2089 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)C=C[C@]34C +CH$IUPAC: InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 +CH$LINK: CAS 72-63-9 +CH$LINK: CHEBI 6810 +CH$LINK: KEGG D00389 +CH$LINK: LIPIDMAPS LMST02020013 +CH$LINK: PUBCHEM CID:6300 +CH$LINK: INCHIKEY XWALNWXLMVGSFR-HLXURNFRSA-N +CH$LINK: CHEMSPIDER 6061 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1534 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 301.2169 +MS$FOCUSED_ION: PRECURSOR_M/Z 283.2056 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 214209 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-2900000000-7dfe5dcf491240e2b6b9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0383 C6H5+ 1 77.0386 -3.88 + 79.0549 C6H7+ 1 79.0542 8.12 + 81.0705 C6H9+ 1 81.0699 7.88 + 91.0538 C7H7+ 1 91.0542 -4.21 + 93.0703 C7H9+ 1 93.0699 4.97 + 95.0854 C7H11+ 1 95.0855 -1.2 + 97.1012 C7H13+ 1 97.1012 0.72 + 101.0371 C8H5+ 1 101.0386 -14.66 + 103.0533 C8H7+ 1 103.0542 -8.97 + 105.07 C8H9+ 1 105.0699 1.09 + 107.0853 C8H11+ 1 107.0855 -2.11 + 109.1014 C8H13+ 1 109.1012 2.22 + 115.0524 C9H7+ 1 115.0542 -15.45 + 119.0855 C9H11+ 1 119.0855 -0.04 + 121.0648 C8H9O+ 1 121.0648 0.04 + 121.1013 C9H13+ 1 121.1012 1.1 + 123.1163 C9H15+ 1 123.1168 -4.54 + 130.0757 C10H10+ 1 130.0777 -15.19 + 131.0511 C9H7O+ 1 131.0491 14.76 + 131.0851 C10H11+ 1 131.0855 -3.31 + 133.0633 C9H9O+ 1 133.0648 -11.19 + 133.1006 C10H13+ 1 133.1012 -3.96 + 135.0805 C9H11O+ 1 135.0804 0.67 + 135.117 C10H15+ 1 135.1168 1.24 + 141.0684 C11H9+ 1 141.0699 -10.78 + 143.0864 C11H11+ 1 143.0855 6.34 + 145.064 C10H9O+ 1 145.0648 -5.28 + 145.1016 C11H13+ 1 145.1012 2.9 + 146.0743 C10H10O+ 1 146.0726 11.19 + 147.0801 C10H11O+ 1 147.0804 -1.99 + 147.1163 C11H15+ 1 147.1168 -3.59 + 149.1323 C11H17+ 1 149.1325 -1 + 150.1391 C11H18+ 1 150.1403 -7.91 + 155.0831 C12H11+ 1 155.0855 -15.64 + 157.1017 C12H13+ 1 157.1012 3.18 + 158.073 C11H10O+ 1 158.0726 2.45 + 159.0803 C11H11O+ 1 159.0804 -0.98 + 161.0961 C11H13O+ 1 161.0961 -0.16 + 161.131 C12H17+ 1 161.1325 -9.13 + 162.1386 C12H18+ 1 162.1403 -10.42 + 163.1111 C11H15O+ 1 163.1117 -4.22 + 163.148 C12H19+ 1 163.1481 -0.8 + 167.0839 C13H11+ 1 167.0855 -9.73 + 171.0793 C12H11O+ 1 171.0804 -6.51 + 173.0963 C12H13O+ 1 173.0961 1.21 + 175.1114 C12H15O+ 1 175.1117 -2.23 + 175.151 C13H19+ 1 175.1481 16.24 + 185.0964 C13H13O+ 1 185.0961 1.84 + 187.1139 C13H15O+ 1 187.1117 11.42 + 188.1208 C13H16O+ 1 188.1196 6.62 + 189.1283 C13H17O+ 1 189.1274 5.01 + 198.1068 C14H14O+ 1 198.1039 14.36 + 199.1084 C14H15O+ 1 199.1117 -16.65 + 212.1156 C15H16O+ 1 212.1196 -18.76 + 227.1404 C16H19O+ 1 227.143 -11.71 + 255.1704 C18H23O+ 1 255.1743 -15.29 + 283.2029 C20H27O+ 1 283.2056 -9.57 +PK$NUM_PEAK: 57 +PK$PEAK: m/z int. rel.int. + 77.0383 1811.3 85 + 79.0549 1231.5 58 + 81.0705 1935.1 91 + 91.0538 2768.8 130 + 93.0703 2650.3 124 + 95.0854 1806.5 85 + 97.1012 85.8 4 + 101.0371 91.3 4 + 103.0533 144 6 + 105.07 1376.5 64 + 107.0853 3624.5 170 + 109.1014 218.8 10 + 115.0524 338.3 15 + 119.0855 1302.3 61 + 121.0648 21196 999 + 121.1013 1957.4 92 + 123.1163 387 18 + 130.0757 250.1 11 + 131.0511 208.4 9 + 131.0851 106.7 5 + 133.0633 54.3 2 + 133.1006 250 11 + 135.0805 1453.4 68 + 135.117 324.6 15 + 141.0684 47.1 2 + 143.0864 289.8 13 + 145.064 307.4 14 + 145.1016 171.6 8 + 146.0743 89 4 + 147.0801 1374 64 + 147.1163 322.8 15 + 149.1323 4205.7 198 + 150.1391 266.4 12 + 155.0831 221.9 10 + 157.1017 416.8 19 + 158.073 236.4 11 + 159.0803 493.1 23 + 161.0961 712.6 33 + 161.131 449 21 + 162.1386 102.9 4 + 163.1111 206 9 + 163.148 679.2 32 + 167.0839 97.4 4 + 171.0793 79.1 3 + 173.0963 1583.2 74 + 175.1114 213 10 + 175.151 159.4 7 + 185.0964 210.1 9 + 187.1139 264.7 12 + 188.1208 221.3 10 + 189.1283 212.9 10 + 198.1068 146.6 6 + 199.1084 106.3 5 + 212.1156 56.9 2 + 227.1404 36.7 1 + 255.1704 47.9 2 + 283.2029 261.4 12 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100111_A098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100111_A098.txt new file mode 100644 index 00000000000..73b1e3b313c --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100111_A098.txt @@ -0,0 +1,135 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100111_A098 +RECORD_TITLE: Methandrostenolone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1001 +CH$NAME: Methandrostenolone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H28O2 +CH$EXACT_MASS: 300.2089 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)C=C[C@]34C +CH$IUPAC: InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 +CH$LINK: CAS 72-63-9 +CH$LINK: CHEBI 6810 +CH$LINK: KEGG D00389 +CH$LINK: LIPIDMAPS LMST02020013 +CH$LINK: PUBCHEM CID:6300 +CH$LINK: INCHIKEY XWALNWXLMVGSFR-HLXURNFRSA-N +CH$LINK: CHEMSPIDER 6061 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1561 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.181 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 301.217 +MS$FOCUSED_ION: PRECURSOR_M/Z 283.2056 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 160798 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0096-9700000000-e84179873306ad9c69cc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0389 C6H5+ 1 77.0386 4.54 + 78.0473 C6H6+ 1 78.0464 10.96 + 79.0546 C6H7+ 1 79.0542 4.77 + 80.0621 C6H8+ 1 80.0621 0.52 + 81.0338 C5H5O+ 1 81.0335 3.41 + 81.0698 C6H9+ 1 81.0699 -1.11 + 91.0544 C7H7+ 1 91.0542 1.68 + 93.07 C7H9+ 1 93.0699 0.83 + 95.085 C7H11+ 1 95.0855 -5.63 + 102.0486 C8H6+ 1 102.0464 21.58 + 103.0538 C8H7+ 1 103.0542 -4.43 + 104.0601 C8H8+ 1 104.0621 -19.14 + 105.0694 C8H9+ 1 105.0699 -4.96 + 107.0495 C7H7O+ 1 107.0491 3.45 + 107.0851 C8H11+ 1 107.0855 -3.7 + 115.0533 C9H7+ 1 115.0542 -8.43 + 116.0631 C9H8+ 1 116.0621 8.9 + 117.0693 C9H9+ 1 117.0699 -5.32 + 119.085 C9H11+ 1 119.0855 -4.78 + 121.0649 C8H9O+ 1 121.0648 0.56 + 128.0615 C10H8+ 1 128.0621 -4.05 + 129.0695 C10H9+ 1 129.0699 -3.01 + 130.0785 C10H10+ 1 130.0777 5.93 + 131.0488 C9H7O+ 1 131.0491 -2.76 + 131.0857 C10H11+ 1 131.0855 1.5 + 132.0568 C9H8O+ 1 132.057 -1.27 + 133.1006 C10H13+ 1 133.1012 -4 + 135.0803 C9H11O+ 1 135.0804 -0.92 + 142.0767 C11H10+ 1 142.0777 -7.04 + 143.085 C11H11+ 1 143.0855 -3.56 + 145.0988 C11H13+ 1 145.1012 -16.6 + 147.0786 C10H11O+ 1 147.0804 -12.29 + 149.1321 C11H17+ 1 149.1325 -2.43 + 155.0852 C12H11+ 1 155.0855 -2.17 + 157.0661 C11H9O+ 1 157.0648 8.5 + 158.0733 C11H10O+ 1 158.0726 4.27 + 159.0787 C11H11O+ 1 159.0804 -11.25 + 160.086 C11H12O+ 1 160.0883 -14.07 + 163.15 C12H19+ 1 163.1481 11.27 + 166.0768 C13H10+ 1 166.0777 -5.13 + 171.0797 C12H11O+ 1 171.0804 -4.34 + 173.0953 C12H13O+ 1 173.0961 -4.39 + 197.0964 C14H13O+ 1 197.0961 1.79 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 77.0389 8280 940 + 78.0473 217.3 24 + 79.0546 1049.3 119 + 80.0621 30 3 + 81.0338 177.8 20 + 81.0698 919 104 + 91.0544 8363 949 + 93.07 4301.3 488 + 95.085 308.9 35 + 102.0486 201.3 22 + 103.0538 1007.2 114 + 104.0601 57.6 6 + 105.0694 1991.4 226 + 107.0495 223.9 25 + 107.0851 1329.8 150 + 115.0533 769.5 87 + 116.0631 404.7 45 + 117.0693 606.6 68 + 119.085 648.7 73 + 121.0649 8799.3 999 + 128.0615 420.8 47 + 129.0695 419 47 + 130.0785 450.6 51 + 131.0488 41.3 4 + 131.0857 185.6 21 + 132.0568 370.8 42 + 133.1006 200.8 22 + 135.0803 278.6 31 + 142.0767 212 24 + 143.085 93.7 10 + 145.0988 203.1 23 + 147.0786 279.8 31 + 149.1321 119.1 13 + 155.0852 56.1 6 + 157.0661 156.4 17 + 158.0733 262.1 29 + 159.0787 322.2 36 + 160.086 37.2 4 + 163.15 105.6 11 + 166.0768 163.6 18 + 171.0797 240.1 27 + 173.0953 215.2 24 + 197.0964 52.1 5 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100112_E098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100112_E098.txt new file mode 100644 index 00000000000..00b4743b78f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100112_E098.txt @@ -0,0 +1,155 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100112_E098 +RECORD_TITLE: Methandrostenolone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1001 +CH$NAME: Methandrostenolone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H28O2 +CH$EXACT_MASS: 300.2089 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)C=C[C@]34C +CH$IUPAC: InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 +CH$LINK: CAS 72-63-9 +CH$LINK: CHEBI 6810 +CH$LINK: KEGG D00389 +CH$LINK: LIPIDMAPS LMST02020013 +CH$LINK: PUBCHEM CID:6300 +CH$LINK: INCHIKEY XWALNWXLMVGSFR-HLXURNFRSA-N +CH$LINK: CHEMSPIDER 6061 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-897 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 301.2172 +MS$FOCUSED_ION: PRECURSOR_M/Z 283.2056 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 223735 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00dj-1910000000-96a10b18c81dbfd8af5d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0398 C6H5+ 1 77.0386 15.56 + 79.0533 C6H7+ 1 79.0542 -11.77 + 81.0705 C6H9+ 1 81.0699 8.1 + 83.086 C6H11+ 1 83.0855 6.19 + 91.0548 C7H7+ 1 91.0542 6.46 + 93.0711 C7H9+ 1 93.0699 13.53 + 95.0859 C7H11+ 1 95.0855 4.1 + 97.1023 C7H13+ 1 97.1012 11.18 + 103.0529 C8H7+ 1 103.0542 -12.64 + 105.0707 C8H9+ 1 105.0699 7.48 + 107.0857 C8H11+ 1 107.0855 1.87 + 108.0915 C8H12+ 1 108.0934 -17.24 + 109.0997 C8H13+ 1 109.1012 -13.79 + 119.0854 C9H11+ 1 119.0855 -1.22 + 121.065 C8H9O+ 1 121.0648 1.8 + 121.1011 C9H13+ 1 121.1012 -0.91 + 123.1172 C9H15+ 1 123.1168 3.22 + 129.0724 C10H9+ 1 129.0699 19.31 + 133.0669 C9H9O+ 1 133.0648 15.49 + 133.1012 C10H13+ 1 133.1012 0.49 + 135.0798 C9H11O+ 1 135.0804 -4.6 + 135.1161 C10H15+ 1 135.1168 -5.2 + 143.0841 C11H11+ 1 143.0855 -9.85 + 145.0642 C10H9O+ 1 145.0648 -3.92 + 145.1017 C11H13+ 1 145.1012 3.66 + 146.0736 C10H10O+ 1 146.0726 6.43 + 147.08 C10H11O+ 1 147.0804 -3.05 + 147.1178 C11H15+ 1 147.1168 6.29 + 149.1325 C11H17+ 1 149.1325 0.05 + 150.1371 C11H18+ 1 150.1403 -21.64 + 151.1454 C11H19+ 1 151.1481 -17.83 + 153.0672 C12H9+ 1 153.0699 -17.52 + 155.0866 C12H11+ 1 155.0855 6.79 + 158.0711 C11H10O+ 1 158.0726 -9.83 + 159.0814 C11H11O+ 1 159.0804 6 + 161.0952 C11H13O+ 1 161.0961 -5.52 + 161.132 C12H17+ 1 161.1325 -2.87 + 162.1365 C12H18+ 1 162.1403 -23.67 + 163.1483 C12H19+ 1 163.1481 0.94 + 173.0961 C12H13O+ 1 173.0961 -0.01 + 175.1105 C12H15O+ 1 175.1117 -7.02 + 175.1479 C13H19+ 1 175.1481 -1.06 + 187.1116 C13H15O+ 1 187.1117 -1.02 + 199.1103 C14H15O+ 1 199.1117 -7.3 + 201.1277 C14H17O+ 1 201.1274 1.44 + 213.1281 C15H17O+ 1 213.1274 3.21 + 213.1662 C16H21+ 1 213.1638 11.47 + 215.1398 C15H19O+ 1 215.143 -15.24 + 223.1487 C17H19+ 1 223.1481 2.7 + 227.1421 C16H19O+ 1 227.143 -4.14 + 251.1824 C19H23+ 1 251.1794 11.98 + 265.1962 C20H25+ 1 265.1951 4.07 + 283.2064 C20H27O+ 1 283.2056 2.55 +PK$NUM_PEAK: 53 +PK$PEAK: m/z int. rel.int. + 77.0398 675.7 45 + 79.0533 128.1 8 + 81.0705 1436.3 95 + 83.086 209.5 13 + 91.0548 1332.1 88 + 93.0711 959.1 63 + 95.0859 2054.8 136 + 97.1023 474.5 31 + 103.0529 102 6 + 105.0707 788.8 52 + 107.0857 2493 166 + 108.0915 49.8 3 + 109.0997 353.5 23 + 119.0854 493.4 32 + 121.065 14996.6 999 + 121.1011 1564.2 104 + 123.1172 762.9 50 + 129.0724 255.6 17 + 133.0669 107.1 7 + 133.1012 271 18 + 135.0798 1993.2 132 + 135.1161 722.5 48 + 143.0841 188.3 12 + 145.0642 216.3 14 + 145.1017 138.6 9 + 146.0736 66.1 4 + 147.08 1478.2 98 + 147.1178 163.2 10 + 149.1325 10957.2 729 + 150.1371 666 44 + 151.1454 111.5 7 + 153.0672 98.5 6 + 155.0866 46.3 3 + 158.0711 134.4 8 + 159.0814 679.3 45 + 161.0952 153.9 10 + 161.132 946.9 63 + 162.1365 104.6 6 + 163.1483 2368.8 157 + 173.0961 3131.7 208 + 175.1105 238.1 15 + 175.1479 791.2 52 + 187.1116 609 40 + 199.1103 199.5 13 + 201.1277 181.3 12 + 213.1281 177.7 11 + 213.1662 111.6 7 + 215.1398 216 14 + 223.1487 130.7 8 + 227.1421 430.4 28 + 251.1824 73 4 + 265.1962 54.2 3 + 283.2064 4831.1 321 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100118_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100118_9EE2.txt new file mode 100644 index 00000000000..0b8b2d060c3 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100118_9EE2.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100118_9EE2 +RECORD_TITLE: Methandrostenolone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1001 +CH$NAME: Methandrostenolone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H28O2 +CH$EXACT_MASS: 300.2089 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)C=C[C@]34C +CH$IUPAC: InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 +CH$LINK: CAS 72-63-9 +CH$LINK: CHEBI 6810 +CH$LINK: KEGG D00389 +CH$LINK: LIPIDMAPS LMST02020013 +CH$LINK: PUBCHEM CID:6300 +CH$LINK: INCHIKEY XWALNWXLMVGSFR-HLXURNFRSA-N +CH$LINK: CHEMSPIDER 6061 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 166-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 301.2172 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1982 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 81098 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-0009000000-8472d7e2337c2659f70f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 219.0744 C14H12NaO+ 1 219.078 -16.37 + 323.199 C20H28NaO2+ 1 323.1982 2.7 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 219.0744 26.7 1 + 323.199 19748.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100119_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100119_CC60.txt new file mode 100644 index 00000000000..67292d8b5cc --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100119_CC60.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100119_CC60 +RECORD_TITLE: Methandrostenolone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1001 +CH$NAME: Methandrostenolone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13,17-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H28O2 +CH$EXACT_MASS: 300.2089 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C)O)CCC4=CC(=O)C=C[C@]34C +CH$IUPAC: InChI=1S/C20H28O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h6,9,12,15-17,22H,4-5,7-8,10-11H2,1-3H3/t15-,16+,17+,18+,19+,20+/m1/s1 +CH$LINK: CAS 72-63-9 +CH$LINK: CHEBI 6810 +CH$LINK: KEGG D00389 +CH$LINK: LIPIDMAPS LMST02020013 +CH$LINK: PUBCHEM CID:6300 +CH$LINK: INCHIKEY XWALNWXLMVGSFR-HLXURNFRSA-N +CH$LINK: CHEMSPIDER 6061 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-325 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.154 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 301.2173 +MS$FOCUSED_ION: PRECURSOR_M/Z 323.1982 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9727 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-0009000000-db7da7966194e4d4bd8d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 323.1988 C20H28NaO2+ 1 323.1982 2 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 323.1988 2228.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100206_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100206_EF88.txt new file mode 100644 index 00000000000..64c63dae726 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100206_EF88.txt @@ -0,0 +1,232 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100206_EF88 +RECORD_TITLE: Methyltestosterone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1002 +CH$NAME: Methyltestosterone +CH$NAME: Androst-4-en-3-one, 17-hydroxy-17-methyl-, (17beta)- +CH$NAME: 17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H30O2 +CH$EXACT_MASS: 302.2246 +CH$SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C +CH$IUPAC: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3 +CH$LINK: CAS 58-18-4 +CH$LINK: CHEBI 125362 +CH$LINK: PUBCHEM CID:4160 +CH$LINK: INCHIKEY GCKMFJBGXUYNAG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4017 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1541 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.154 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 303.2326 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.2319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 446714 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-052b-6920000000-bec35e012e8da28f1214 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0488 C4H7O+ 1 71.0491 -4.53 + 77.0386 C6H5+ 1 77.0386 0.35 + 79.0538 C6H7+ 1 79.0542 -5.52 + 81.0703 C6H9+ 1 81.0699 4.97 + 83.0489 C5H7O+ 1 83.0491 -2.56 + 83.0843 C6H11+ 1 83.0855 -14.91 + 85.064 C5H9O+ 1 85.0648 -9.31 + 91.0541 C7H7+ 1 91.0542 -1.31 + 93.0703 C7H9+ 1 93.0699 4.81 + 95.0857 C7H11+ 1 95.0855 2.3 + 97.0648 C6H9O+ 1 97.0648 0.15 + 105.0691 C8H9+ 1 105.0699 -7.14 + 107.0863 C8H11+ 1 107.0855 6.82 + 109.0649 C7H9O+ 1 109.0648 0.96 + 109.1011 C8H13+ 1 109.1012 -0.81 + 113.0585 C6H9O2+ 1 113.0597 -10.72 + 113.0975 C7H13O+ 1 113.0961 12.81 + 117.0697 C9H9+ 1 117.0699 -1.6 + 119.0855 C9H11+ 1 119.0855 -0.48 + 121.0644 C8H9O+ 1 121.0648 -3.48 + 121.1003 C9H13+ 1 121.1012 -6.89 + 123.0806 C8H11O+ 1 123.0804 1.18 + 131.0862 C10H11+ 1 131.0855 4.76 + 133.1012 C10H13+ 1 133.1012 -0.17 + 135.0793 C9H11O+ 1 135.0804 -8.39 + 135.1166 C10H15+ 1 135.1168 -1.71 + 137.0967 C9H13O+ 1 137.0961 4.12 + 137.1317 C10H17+ 1 137.1325 -5.86 + 141.0707 C11H9+ 1 141.0699 5.53 + 143.0839 C11H11+ 1 143.0855 -11.47 + 145.0991 C11H13+ 1 145.1012 -14.57 + 147.0775 C10H11O+ 1 147.0804 -20.26 + 147.1168 C11H15+ 1 147.1168 -0.34 + 149.0938 C10H13O+ 1 149.0961 -15.46 + 149.132 C11H17+ 1 149.1325 -2.99 + 150.1368 C11H18+ 1 150.1403 -23.1 + 151.111 C10H15O+ 1 151.1117 -5.06 + 155.0847 C12H11+ 1 155.0855 -5.36 + 156.0933 C12H12+ 1 156.0934 -0.03 + 157.1019 C12H13+ 1 157.1012 4.5 + 159.1169 C12H15+ 1 159.1168 0.61 + 161.0958 C11H13O+ 1 161.0961 -1.94 + 161.1322 C12H17+ 1 161.1325 -1.76 + 163.113 C11H15O+ 1 163.1117 7.71 + 163.147 C12H19+ 1 163.1481 -7.18 + 169.1018 C13H13+ 1 169.1012 3.5 + 170.1084 C13H14+ 1 170.109 -3.64 + 171.1163 C13H15+ 1 171.1168 -3.21 + 173.1327 C13H17+ 1 173.1325 1.2 + 175.1101 C12H15O+ 1 175.1117 -9.61 + 175.1476 C13H19+ 1 175.1481 -3.15 + 176.1526 C13H20+ 1 176.156 -19.06 + 177.1274 C12H17O+ 1 177.1274 -0.22 + 177.163 C13H21+ 1 177.1638 -4.17 + 183.1168 C14H15+ 1 183.1168 0.1 + 185.132 C14H17+ 1 185.1325 -2.4 + 187.1082 C13H15O+ 1 187.1117 -19.06 + 187.1488 C14H19+ 1 187.1481 3.54 + 189.1271 C13H17O+ 1 189.1274 -1.42 + 189.1638 C14H21+ 1 189.1638 0.22 + 191.1406 C13H19O+ 1 191.143 -12.84 + 196.1264 C15H16+ 1 196.1247 8.84 + 197.1333 C15H17+ 1 197.1325 4.19 + 199.113 C14H15O+ 1 199.1117 6.52 + 199.1458 C15H19+ 1 199.1481 -11.58 + 200.1555 C15H20+ 1 200.156 -2.14 + 201.1279 C14H17O+ 1 201.1274 2.61 + 201.1656 C15H21+ 1 201.1638 9.05 + 202.1345 C14H18O+ 1 202.1352 -3.37 + 203.1449 C14H19O+ 1 203.143 9.05 + 203.1821 C15H23+ 1 203.1794 13.06 + 209.1306 C16H17+ 1 209.1325 -8.78 + 211.1481 C16H19+ 1 211.1481 -0.29 + 215.1437 C15H19O+ 1 215.143 3.14 + 215.1779 C16H23+ 1 215.1794 -7.09 + 224.1538 C17H20+ 1 224.156 -9.61 + 225.1646 C17H21+ 1 225.1638 3.54 + 227.1795 C17H23+ 1 227.1794 0.51 + 228.1826 C17H24+ 1 228.1873 -20.57 + 229.1598 C16H21O+ 1 229.1587 5.03 + 230.1627 C16H22O+ 1 230.1665 -16.75 + 239.1765 C18H23+ 1 239.1794 -12.35 + 241.1969 C18H25+ 1 241.1951 7.51 + 245.1899 C17H25O+ 1 245.19 -0.52 + 255.175 C18H23O+ 1 255.1743 2.73 + 257.2257 C19H29+ 1 257.2264 -2.77 + 267.2102 C20H27+ 1 267.2107 -1.8 + 268.2121 C20H28+ 1 268.2186 -24.22 + 270.2001 C19H26O+ 1 270.1978 8.49 + 285.2212 C20H29O+ 1 285.2213 -0.4 + 286.2275 C20H30O+ 1 286.2291 -5.59 + 303.232 C20H31O2+ 1 303.2319 0.5 +PK$NUM_PEAK: 92 +PK$PEAK: m/z int. rel.int. + 71.0488 247.6 8 + 77.0386 736.1 25 + 79.0538 1666.6 57 + 81.0703 2449.3 84 + 83.0489 1857 64 + 83.0843 113 3 + 85.064 260.5 8 + 91.0541 864.3 29 + 93.0703 1713.4 59 + 95.0857 4370.8 150 + 97.0648 28944.1 999 + 105.0691 1213.3 41 + 107.0863 2422.4 83 + 109.0649 25603.5 883 + 109.1011 1637.8 56 + 113.0585 264 9 + 113.0975 233.8 8 + 117.0697 159.5 5 + 119.0855 2025.5 69 + 121.0644 486.2 16 + 121.1003 1570.2 54 + 123.0806 2750 94 + 131.0862 847.5 29 + 133.1012 1813 62 + 135.0793 276 9 + 135.1166 888.4 30 + 137.0967 505.3 17 + 137.1317 507.1 17 + 141.0707 113.3 3 + 143.0839 143.3 4 + 145.0991 724.2 24 + 147.0775 129.1 4 + 147.1168 939.8 32 + 149.0938 306.2 10 + 149.132 577.5 19 + 150.1368 151 5 + 151.111 112.4 3 + 155.0847 516.3 17 + 156.0933 73.7 2 + 157.1019 554 19 + 159.1169 1756.7 60 + 161.0958 370.6 12 + 161.1322 1061 36 + 163.113 1298.7 44 + 163.147 129.6 4 + 169.1018 224.4 7 + 170.1084 218.4 7 + 171.1163 884.3 30 + 173.1327 863.8 29 + 175.1101 57 1 + 175.1476 948.1 32 + 176.1526 101.7 3 + 177.1274 791.7 27 + 177.163 1068.4 36 + 183.1168 271 9 + 185.132 749.2 25 + 187.1082 75.2 2 + 187.1488 896.8 30 + 189.1271 359.1 12 + 189.1638 3517.6 121 + 191.1406 165.4 5 + 196.1264 32 1 + 197.1333 345.3 11 + 199.113 40.4 1 + 199.1458 407 14 + 200.1555 139.2 4 + 201.1279 447.9 15 + 201.1656 813.7 28 + 202.1345 73.2 2 + 203.1449 156.2 5 + 203.1821 893.5 30 + 209.1306 106.1 3 + 211.1481 994.8 34 + 215.1437 386.8 13 + 215.1779 473.9 16 + 224.1538 108.5 3 + 225.1646 577.2 19 + 227.1795 1944.9 67 + 228.1826 146.1 5 + 229.1598 419.8 14 + 230.1627 49.6 1 + 239.1765 110.7 3 + 241.1969 92.4 3 + 245.1899 1479.5 51 + 255.175 35.6 1 + 257.2257 294.4 10 + 267.2102 2573.2 88 + 268.2121 245.6 8 + 270.2001 116.9 4 + 285.2212 2767.7 95 + 286.2275 338.6 11 + 303.232 3392.9 117 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100206_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100206_F638.txt new file mode 100644 index 00000000000..d0efa4f5631 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100206_F638.txt @@ -0,0 +1,230 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100206_F638 +RECORD_TITLE: Methyltestosterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1002 +CH$NAME: Methyltestosterone +CH$NAME: Androst-4-en-3-one, 17-hydroxy-17-methyl-, (17beta)- +CH$NAME: 17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H30O2 +CH$EXACT_MASS: 302.2246 +CH$SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C +CH$IUPAC: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3 +CH$LINK: CAS 58-18-4 +CH$LINK: CHEBI 125362 +CH$LINK: PUBCHEM CID:4160 +CH$LINK: INCHIKEY GCKMFJBGXUYNAG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4017 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-1371 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.156 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 303.233 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.2319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 473084 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0udi-4859000000-456465d0dda969e572ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0536 C6H7+ 1 79.0542 -8.36 + 81.071 C6H9+ 1 81.0699 13.96 + 83.049 C5H7O+ 1 83.0491 -1.37 + 83.0853 C6H11+ 1 83.0855 -2.55 + 85.0659 C5H9O+ 1 85.0648 12.68 + 91.0548 C7H7+ 1 91.0542 6.84 + 93.0695 C7H9+ 1 93.0699 -3.67 + 95.0861 C7H11+ 1 95.0855 6.01 + 97.0652 C6H9O+ 1 97.0648 4.55 + 105.0706 C8H9+ 1 105.0699 7.3 + 107.0857 C8H11+ 1 107.0855 1.64 + 109.0651 C7H9O+ 1 109.0648 2.78 + 109.1017 C8H13+ 1 109.1012 4.85 + 111.0807 C7H11O+ 1 111.0804 2.68 + 117.0699 C9H9+ 1 117.0699 0.28 + 119.0844 C9H11+ 1 119.0855 -9.18 + 121.0628 C8H9O+ 1 121.0648 -16.69 + 121.1013 C9H13+ 1 121.1012 1.03 + 123.0806 C8H11O+ 1 123.0804 1.22 + 123.1181 C9H15+ 1 123.1168 10.64 + 125.0965 C8H13O+ 1 125.0961 2.87 + 128.0618 C10H8+ 1 128.0621 -1.97 + 129.0693 C10H9+ 1 129.0699 -4.68 + 131.0868 C10H11+ 1 131.0855 9.38 + 133.0276 C8H5O2+ 1 133.0284 -6.34 + 133.1019 C10H13+ 1 133.1012 5.14 + 135.118 C10H15+ 1 135.1168 8.84 + 137.1304 C10H17+ 1 137.1325 -14.84 + 139.1129 C9H15O+ 1 139.1117 8.12 + 142.0761 C11H10+ 1 142.0777 -11.17 + 143.0864 C11H11+ 1 143.0855 5.86 + 144.0935 C11H12+ 1 144.0934 0.68 + 145.1017 C11H13+ 1 145.1012 3.42 + 146.1081 C11H14+ 1 146.109 -6.42 + 147.1175 C11H15+ 1 147.1168 4.24 + 149.0942 C10H13O+ 1 149.0961 -13 + 149.1329 C11H17+ 1 149.1325 2.64 + 155.0854 C12H11+ 1 155.0855 -0.52 + 157.1033 C12H13+ 1 157.1012 13.53 + 159.1148 C12H15+ 1 159.1168 -12.92 + 160.0861 C11H12O+ 1 160.0883 -13.55 + 161.1335 C12H17+ 1 161.1325 6.28 + 163.1137 C11H15O+ 1 163.1117 11.93 + 163.1491 C12H19+ 1 163.1481 5.84 + 168.0944 C13H12+ 1 168.0934 6.52 + 169.103 C13H13+ 1 169.1012 11.02 + 171.1169 C13H15+ 1 171.1168 0.14 + 173.1323 C13H17+ 1 173.1325 -1.22 + 174.136 C13H18+ 1 174.1403 -24.98 + 175.1132 C12H15O+ 1 175.1117 8.3 + 175.1483 C13H19+ 1 175.1481 1.2 + 177.1278 C12H17O+ 1 177.1274 2.44 + 177.1631 C13H21+ 1 177.1638 -3.63 + 183.1176 C14H15+ 1 183.1168 4.03 + 185.1327 C14H17+ 1 185.1325 1.47 + 186.1361 C14H18+ 1 186.1403 -22.69 + 187.1479 C14H19+ 1 187.1481 -1 + 189.1288 C13H17O+ 1 189.1274 7.5 + 189.1639 C14H21+ 1 189.1638 0.39 + 190.1703 C14H22+ 1 190.1716 -6.9 + 191.1422 C13H19O+ 1 191.143 -4.44 + 197.1305 C15H17+ 1 197.1325 -9.81 + 199.1479 C15H19+ 1 199.1481 -1.28 + 201.1251 C14H17O+ 1 201.1274 -11.54 + 201.1637 C15H21+ 1 201.1638 -0.26 + 203.1426 C14H19O+ 1 203.143 -2.08 + 203.1781 C15H23+ 1 203.1794 -6.72 + 211.1485 C16H19+ 1 211.1481 1.53 + 212.1571 C16H20+ 1 212.156 5.24 + 213.1608 C16H21+ 1 213.1638 -13.79 + 215.1424 C15H19O+ 1 215.143 -3.14 + 215.1806 C16H23+ 1 215.1794 5.32 + 216.1841 C16H24+ 1 216.1873 -14.65 + 217.1596 C15H21O+ 1 217.1587 4.33 + 225.1602 C17H21+ 1 225.1638 -16.02 + 227.1808 C17H23+ 1 227.1794 6.16 + 228.1831 C17H24+ 1 228.1873 -18.32 + 229.1594 C16H21O+ 1 229.1587 3.09 + 239.1766 C18H23+ 1 239.1794 -11.82 + 243.1739 C17H23O+ 1 243.1743 -1.62 + 243.2134 C18H27+ 1 243.2107 11.05 + 244.1797 C17H24O+ 1 244.1822 -10.1 + 245.1906 C17H25O+ 1 245.19 2.55 + 252.1879 C19H24+ 1 252.1873 2.5 + 257.1872 C18H25O+ 1 257.19 -10.73 + 257.2248 C19H29+ 1 257.2264 -5.94 + 267.2112 C20H27+ 1 267.2107 1.66 + 270.1962 C19H26O+ 1 270.1978 -6.06 + 285.2222 C20H29O+ 1 285.2213 3.31 + 286.2261 C20H30O+ 1 286.2291 -10.69 + 303.233 C20H31O2+ 1 303.2319 3.61 +PK$NUM_PEAK: 91 +PK$PEAK: m/z int. rel.int. + 79.0536 595.6 14 + 81.071 625.7 14 + 83.049 902.6 21 + 83.0853 423.4 9 + 85.0659 461.1 10 + 91.0548 374 8 + 93.0695 875.2 20 + 95.0861 2720.8 64 + 97.0652 13964.1 329 + 105.0706 579.4 13 + 107.0857 1480.1 34 + 109.0651 10461 246 + 109.1017 1114.3 26 + 111.0807 523 12 + 117.0699 96.9 2 + 119.0844 551.7 13 + 121.0628 168.7 3 + 121.1013 1218.3 28 + 123.0806 1120.4 26 + 123.1181 398.6 9 + 125.0965 150.7 3 + 128.0618 50.5 1 + 129.0693 50.5 1 + 131.0868 267.8 6 + 133.0276 106.5 2 + 133.1019 1549.2 36 + 135.118 410.5 9 + 137.1304 234.4 5 + 139.1129 79.7 1 + 142.0761 49.4 1 + 143.0864 252.9 5 + 144.0935 81.1 1 + 145.1017 1015.4 23 + 146.1081 255.1 6 + 147.1175 434.1 10 + 149.0942 407.2 9 + 149.1329 607.8 14 + 155.0854 208.8 4 + 157.1033 288.5 6 + 159.1148 188.9 4 + 160.0861 53 1 + 161.1335 592.7 13 + 163.1137 229.5 5 + 163.1491 561.5 13 + 168.0944 114.4 2 + 169.103 95.1 2 + 171.1169 726 17 + 173.1323 746.2 17 + 174.136 135.3 3 + 175.1132 332 7 + 175.1483 820.4 19 + 177.1278 1464.9 34 + 177.1631 1776.8 41 + 183.1176 211.1 4 + 185.1327 1137.4 26 + 186.1361 79.4 1 + 187.1479 271.7 6 + 189.1288 397.7 9 + 189.1639 2697.3 63 + 190.1703 131 3 + 191.1422 510.6 12 + 197.1305 302.7 7 + 199.1479 356.3 8 + 201.1251 232 5 + 201.1637 1060.1 24 + 203.1426 112.9 2 + 203.1781 1481.2 34 + 211.1485 1259.1 29 + 212.1571 149.2 3 + 213.1608 96 2 + 215.1424 333 7 + 215.1806 659.7 15 + 216.1841 200.5 4 + 217.1596 157.1 3 + 225.1602 373.7 8 + 227.1808 2275.7 53 + 228.1831 166.1 3 + 229.1594 510.9 12 + 239.1766 66.1 1 + 243.1739 78.4 1 + 243.2134 78.6 1 + 244.1797 261.5 6 + 245.1906 2020.9 47 + 252.1879 101.2 2 + 257.1872 87.8 2 + 257.2248 97.6 2 + 267.2112 4271.1 100 + 270.1962 82.3 1 + 285.2222 8740.7 206 + 286.2261 1089.6 25 + 303.233 42364.3 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100206_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100206_FB57.txt new file mode 100644 index 00000000000..b2897e65290 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100206_FB57.txt @@ -0,0 +1,194 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100206_FB57 +RECORD_TITLE: Methyltestosterone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1002 +CH$NAME: Methyltestosterone +CH$NAME: Androst-4-en-3-one, 17-hydroxy-17-methyl-, (17beta)- +CH$NAME: 17-hydroxy-10,13,17-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H30O2 +CH$EXACT_MASS: 302.2246 +CH$SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C)O)C +CH$IUPAC: InChI=1S/C20H30O2/c1-18-9-6-14(21)12-13(18)4-5-15-16(18)7-10-19(2)17(15)8-11-20(19,3)22/h12,15-17,22H,4-11H2,1-3H3 +CH$LINK: CAS 58-18-4 +CH$LINK: CHEBI 125362 +CH$LINK: PUBCHEM CID:4160 +CH$LINK: INCHIKEY GCKMFJBGXUYNAG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4017 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1432 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.156 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 303.2331 +MS$FOCUSED_ION: PRECURSOR_M/Z 303.2319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 371707 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a6s-9800000000-e2452d4fe87d5ab421ad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0508 C4H7O+ 1 71.0491 23.43 + 77.039 C6H5+ 1 77.0386 5.9 + 79.0547 C6H7+ 1 79.0542 6.15 + 80.0629 C6H8+ 1 80.0621 10.46 + 81.0705 C6H9+ 1 81.0699 7.75 + 83.0492 C5H7O+ 1 83.0491 1.19 + 91.0545 C7H7+ 1 91.0542 3.12 + 93.0698 C7H9+ 1 93.0699 -1.32 + 95.0491 C6H7O+ 1 95.0491 -0.21 + 95.0855 C7H11+ 1 95.0855 0.17 + 97.0652 C6H9O+ 1 97.0648 4.06 + 103.0546 C8H7+ 1 103.0542 4.09 + 104.0618 C8H8+ 1 104.0621 -2.78 + 105.0696 C8H9+ 1 105.0699 -2.58 + 107.049 C7H7O+ 1 107.0491 -1.54 + 107.0856 C8H11+ 1 107.0855 1.06 + 109.0651 C7H9O+ 1 109.0648 2.55 + 111.0826 C7H11O+ 1 111.0804 19.37 + 115.0542 C9H7+ 1 115.0542 -0.37 + 116.0606 C9H8+ 1 116.0621 -12.49 + 117.0701 C9H9+ 1 117.0699 1.88 + 118.075 C9H10+ 1 118.0777 -22.98 + 119.0854 C9H11+ 1 119.0855 -0.65 + 121.0628 C8H9O+ 1 121.0648 -16.2 + 121.1012 C9H13+ 1 121.1012 -0.15 + 122.0739 C8H10O+ 1 122.0726 10.91 + 123.0808 C8H11O+ 1 123.0804 3.06 + 125.0947 C8H13O+ 1 125.0961 -11.35 + 128.0613 C10H8+ 1 128.0621 -5.96 + 129.0703 C10H9+ 1 129.0699 3.58 + 130.0772 C10H10+ 1 130.0777 -3.96 + 131.0865 C10H11+ 1 131.0855 7.1 + 133.1009 C10H13+ 1 133.1012 -1.96 + 135.1187 C10H15+ 1 135.1168 13.93 + 136.0902 C9H12O+ 1 136.0883 14.54 + 141.0706 C11H9+ 1 141.0699 5.19 + 143.0854 C11H11+ 1 143.0855 -0.67 + 144.0941 C11H12+ 1 144.0934 5.03 + 145.1021 C11H13+ 1 145.1012 6.66 + 147.08 C10H11O+ 1 147.0804 -2.83 + 147.1164 C11H15+ 1 147.1168 -3.15 + 148.0893 C10H12O+ 1 148.0883 7.24 + 149.0959 C10H13O+ 1 149.0961 -1.12 + 155.0874 C12H11+ 1 155.0855 11.8 + 156.0923 C12H12+ 1 156.0934 -6.82 + 157.1013 C12H13+ 1 157.1012 0.78 + 158.0723 C11H10O+ 1 158.0726 -2.08 + 158.1101 C12H14+ 1 158.109 6.9 + 159.1174 C12H15+ 1 159.1168 3.64 + 161.0979 C11H13O+ 1 161.0961 11.01 + 161.1319 C12H17+ 1 161.1325 -3.68 + 165.1254 C11H17O+ 1 165.1274 -11.86 + 169.1024 C13H13+ 1 169.1012 7.12 + 171.1146 C13H15+ 1 171.1168 -12.82 + 172.128 C13H16+ 1 172.1247 19.47 + 173.1322 C13H17+ 1 173.1325 -1.67 + 175.1106 C12H15O+ 1 175.1117 -6.75 + 177.1283 C12H17O+ 1 177.1274 4.94 + 177.1651 C13H21+ 1 177.1638 7.42 + 182.1102 C14H14+ 1 182.109 6.82 + 183.1138 C14H15+ 1 183.1168 -16.63 + 185.1329 C14H17+ 1 185.1325 2.33 + 187.1117 C13H15O+ 1 187.1117 -0.33 + 187.1482 C14H19+ 1 187.1481 0.5 + 189.1651 C14H21+ 1 189.1638 6.92 + 195.1159 C15H15+ 1 195.1168 -4.86 + 198.1372 C15H18+ 1 198.1403 -15.4 + 201.1301 C14H17O+ 1 201.1274 13.66 + 202.1327 C14H18O+ 1 202.1352 -12.27 + 211.1501 C16H19+ 1 211.1481 9.56 + 212.1581 C16H20+ 1 212.156 10.2 + 227.1811 C17H23+ 1 227.1794 7.19 + 237.1646 C18H21+ 1 237.1638 3.56 +PK$NUM_PEAK: 73 +PK$PEAK: m/z int. rel.int. + 71.0508 116.1 5 + 77.039 3501.8 173 + 79.0547 9976.1 493 + 80.0629 255.5 12 + 81.0705 5587.1 276 + 83.0492 961.9 47 + 91.0545 5120.5 253 + 93.0698 2995.9 148 + 95.0491 583.9 28 + 95.0855 3172.5 157 + 97.0652 20177.1 999 + 103.0546 230.2 11 + 104.0618 142.7 7 + 105.0696 4990.9 247 + 107.049 428.6 21 + 107.0856 1547.3 76 + 109.0651 19679.5 974 + 111.0826 78.8 3 + 115.0542 290.4 14 + 116.0606 225.4 11 + 117.0701 1011.3 50 + 118.075 279.9 13 + 119.0854 2614 129 + 121.0628 757.4 37 + 121.1012 1050.1 51 + 122.0739 117.6 5 + 123.0808 2583.2 127 + 125.0947 81 4 + 128.0613 855.6 42 + 129.0703 689.4 34 + 130.0772 62.3 3 + 131.0865 757.3 37 + 133.1009 1457.2 72 + 135.1187 95.6 4 + 136.0902 263.9 13 + 141.0706 99.4 4 + 143.0854 767.5 37 + 144.0941 158.7 7 + 145.1021 460 22 + 147.08 182.5 9 + 147.1164 244.7 12 + 148.0893 80.3 3 + 149.0959 413.1 20 + 155.0874 201.4 9 + 156.0923 304.2 15 + 157.1013 198.8 9 + 158.0723 168.5 8 + 158.1101 331.2 16 + 159.1174 313.3 15 + 161.0979 117.2 5 + 161.1319 350.1 17 + 165.1254 41.6 2 + 169.1024 216.3 10 + 171.1146 120.3 5 + 172.128 110.1 5 + 173.1322 87.2 4 + 175.1106 66.5 3 + 177.1283 35 1 + 177.1651 122.4 6 + 182.1102 211.4 10 + 183.1138 36 1 + 185.1329 457.1 22 + 187.1117 135 6 + 187.1482 199.3 9 + 189.1651 84.4 4 + 195.1159 252.6 12 + 198.1372 50.1 2 + 201.1301 83.1 4 + 202.1327 114.7 5 + 211.1501 116.9 5 + 212.1581 92.2 4 + 227.1811 258.4 12 + 237.1646 159 7 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100306_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100306_EF88.txt new file mode 100644 index 00000000000..86fb6ec30d3 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100306_EF88.txt @@ -0,0 +1,232 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100306_EF88 +RECORD_TITLE: Epitestosterone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1003 +CH$NAME: Epitestosterone +CH$NAME: (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C19H28O2 +CH$EXACT_MASS: 288.2089 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=CC(=O)CC[C@]34C +CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1 +CH$LINK: CAS 481-30-1 +CH$LINK: CHEBI 42534 +CH$LINK: LIPIDMAPS LMST02020051 +CH$LINK: PUBCHEM CID:10204 +CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-KZYORJDKSA-N +CH$LINK: CHEMSPIDER 9789 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1636 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.155 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 289.2167 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 576672 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-052b-5910000000-e873a7a63c4b4088f15c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0384 C6H5+ 1 77.0386 -2.4 + 79.055 C6H7+ 1 79.0542 10.16 + 80.0613 C6H8+ 1 80.0621 -9.5 + 81.0701 C6H9+ 1 81.0699 2.77 + 83.0489 C5H7O+ 1 83.0491 -2.75 + 83.0867 C6H11+ 1 83.0855 14.32 + 85.0663 C5H9O+ 1 85.0648 17.18 + 91.0544 C7H7+ 1 91.0542 2.23 + 93.0707 C7H9+ 1 93.0699 8.78 + 95.0486 C6H7O+ 1 95.0491 -5.46 + 95.0851 C7H11+ 1 95.0855 -4.22 + 97.0648 C6H9O+ 1 97.0648 0.22 + 99.0801 C6H11O+ 1 99.0804 -3.16 + 105.0693 C8H9+ 1 105.0699 -5.64 + 107.0855 C8H11+ 1 107.0855 -0.5 + 109.0648 C7H9O+ 1 109.0648 -0.01 + 111.0778 C7H11O+ 1 111.0804 -24.14 + 113.0966 C7H13O+ 1 113.0961 4.09 + 117.0682 C9H9+ 1 117.0699 -13.96 + 119.0855 C9H11+ 1 119.0855 -0.2 + 121.0643 C8H9O+ 1 121.0648 -4.03 + 121.101 C9H13+ 1 121.1012 -1.29 + 123.0801 C8H11O+ 1 123.0804 -2.67 + 124.0852 C8H12O+ 1 124.0883 -24.42 + 128.0622 C10H8+ 1 128.0621 1.21 + 129.0695 C10H9+ 1 129.0699 -2.74 + 131.0853 C10H11+ 1 131.0855 -1.59 + 133.0641 C9H9O+ 1 133.0648 -5.06 + 133.1005 C10H13+ 1 133.1012 -5.21 + 135.1175 C10H15+ 1 135.1168 5.13 + 141.0681 C11H9+ 1 141.0699 -12.44 + 142.0805 C11H10+ 1 142.0777 19.84 + 143.0858 C11H11+ 1 143.0855 2.01 + 144.0899 C11H12+ 1 144.0934 -24.1 + 145.1011 C11H13+ 1 145.1012 -0.56 + 147.0822 C10H11O+ 1 147.0804 11.89 + 147.1175 C11H15+ 1 147.1168 4.47 + 149.0965 C10H13O+ 1 149.0961 2.79 + 149.1314 C11H17+ 1 149.1325 -7.02 + 151.1132 C10H15O+ 1 151.1117 9.62 + 155.0854 C12H11+ 1 155.0855 -0.58 + 157.1026 C12H13+ 1 157.1012 8.98 + 159.0773 C11H11O+ 1 159.0804 -19.77 + 159.1172 C12H15+ 1 159.1168 2.23 + 160.1219 C12H16+ 1 160.1247 -17.47 + 161.0932 C11H13O+ 1 161.0961 -17.97 + 161.1319 C12H17+ 1 161.1325 -3.41 + 163.1104 C11H15O+ 1 163.1117 -8.25 + 163.1494 C12H19+ 1 163.1481 7.73 + 165.1278 C11H17O+ 1 165.1274 2.32 + 169.0987 C13H13+ 1 169.1012 -14.46 + 171.1158 C13H15+ 1 171.1168 -5.79 + 172.125 C13H16+ 1 172.1247 2.17 + 173.0954 C12H13O+ 1 173.0961 -3.83 + 173.132 C13H17+ 1 173.1325 -2.89 + 175.1129 C12H15O+ 1 175.1117 6.7 + 175.1486 C13H19+ 1 175.1481 2.66 + 177.1257 C12H17O+ 1 177.1274 -9.72 + 183.1156 C14H15+ 1 183.1168 -6.92 + 185.1325 C14H17+ 1 185.1325 0.13 + 186.1368 C14H18+ 1 186.1403 -18.94 + 187.1467 C14H19+ 1 187.1481 -7.7 + 188.1524 C14H20+ 1 188.156 -18.9 + 189.1276 C13H17O+ 1 189.1274 0.96 + 189.1628 C14H21+ 1 189.1638 -5.23 + 191.1431 C13H19O+ 1 191.143 0.54 + 193.1615 C13H21O+ 1 193.1587 14.53 + 197.1329 C15H17+ 1 197.1325 2.37 + 198.1414 C15H18+ 1 198.1403 5.74 + 199.1486 C15H19+ 1 199.1481 2.24 + 201.1318 C14H17O+ 1 201.1274 22.16 + 201.1645 C15H21+ 1 201.1638 3.36 + 211.1476 C16H19+ 1 211.1481 -2.3 + 212.1525 C16H20+ 1 212.156 -16.44 + 213.1649 C16H21+ 1 213.1638 5.33 + 215.1419 C15H19O+ 1 215.143 -5.22 + 217.1586 C15H21O+ 1 217.1587 -0.24 + 218.1663 C15H22O+ 1 218.1665 -1.09 + 225.163 C17H21+ 1 225.1638 -3.47 + 227.1797 C17H23+ 1 227.1794 1.08 + 229.1565 C16H21O+ 1 229.1587 -9.71 + 229.195 C17H25+ 1 229.1951 -0.26 + 233.1513 C15H21O2+ 1 233.1536 -10.06 + 233.1889 C16H25O+ 1 233.19 -4.67 + 238.173 C18H22+ 1 238.1716 6.04 + 245.1878 C17H25O+ 1 245.19 -9.12 + 251.1765 C19H23+ 1 251.1794 -11.84 + 253.1949 C19H25+ 1 253.1951 -0.72 + 254.1984 C19H26+ 1 254.2029 -17.73 + 271.2056 C19H27O+ 1 271.2056 -0.08 + 272.2092 C19H28O+ 1 272.2135 -15.62 + 289.2172 C19H29O2+ 1 289.2162 3.61 +PK$NUM_PEAK: 92 +PK$PEAK: m/z int. rel.int. + 77.0384 763.2 19 + 79.055 1499.2 38 + 80.0613 117 3 + 81.0701 3206.5 82 + 83.0489 2225 57 + 83.0867 203.8 5 + 85.0663 74.8 1 + 91.0544 888.1 22 + 93.0707 2039.8 52 + 95.0486 178.8 4 + 95.0851 3321 85 + 97.0648 38775.4 999 + 99.0801 57 1 + 105.0693 3009.4 77 + 107.0855 1954.3 50 + 109.0648 38125.6 982 + 111.0778 197.3 5 + 113.0966 104 2 + 117.0682 361.3 9 + 119.0855 2869.5 73 + 121.0643 1048.3 27 + 121.101 1452.1 37 + 123.0801 4810 123 + 124.0852 202.2 5 + 128.0622 85.4 2 + 129.0695 236.6 6 + 131.0853 1022.9 26 + 133.0641 137.2 3 + 133.1005 1467.6 37 + 135.1175 593.7 15 + 141.0681 184.2 4 + 142.0805 112.8 2 + 143.0858 372.3 9 + 144.0899 160.7 4 + 145.1011 3059.1 78 + 147.0822 351.3 9 + 147.1175 2285.1 58 + 149.0965 340.2 8 + 149.1314 529.6 13 + 151.1132 248.5 6 + 155.0854 421.9 10 + 157.1026 689 17 + 159.0773 124.4 3 + 159.1172 2037.5 52 + 160.1219 157 4 + 161.0932 432.5 11 + 161.1319 1754.5 45 + 163.1104 841.1 21 + 163.1494 766.2 19 + 165.1278 186.8 4 + 169.0987 358.3 9 + 171.1158 1895.9 48 + 172.125 166.9 4 + 173.0954 98.8 2 + 173.132 686.2 17 + 175.1129 520.8 13 + 175.1486 3690.3 95 + 177.1257 424 10 + 183.1156 260.6 6 + 185.1325 644.1 16 + 186.1368 237.6 6 + 187.1467 450.9 11 + 188.1524 111 2 + 189.1276 102 2 + 189.1628 1243.8 32 + 191.1431 115.3 2 + 193.1615 76.1 1 + 197.1329 1557.3 40 + 198.1414 257.3 6 + 199.1486 991.3 25 + 201.1318 396.4 10 + 201.1645 699.9 18 + 211.1476 900 23 + 212.1525 455.5 11 + 213.1649 585.3 15 + 215.1419 175.7 4 + 217.1586 297.5 7 + 218.1663 74.8 1 + 225.163 462.7 11 + 227.1797 274.9 7 + 229.1565 39.1 1 + 229.195 186.1 4 + 233.1513 46 1 + 233.1889 69.3 1 + 238.173 75.5 1 + 245.1878 77.9 2 + 251.1765 142.8 3 + 253.1949 3186.6 82 + 254.1984 140.2 3 + 271.2056 2038.7 52 + 272.2092 69 1 + 289.2172 3592 92 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100306_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100306_F638.txt new file mode 100644 index 00000000000..90c66a6b17d --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100306_F638.txt @@ -0,0 +1,190 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100306_F638 +RECORD_TITLE: Epitestosterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1003 +CH$NAME: Epitestosterone +CH$NAME: (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C19H28O2 +CH$EXACT_MASS: 288.2089 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=CC(=O)CC[C@]34C +CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1 +CH$LINK: CAS 481-30-1 +CH$LINK: CHEBI 42534 +CH$LINK: LIPIDMAPS LMST02020051 +CH$LINK: PUBCHEM CID:10204 +CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-KZYORJDKSA-N +CH$LINK: CHEMSPIDER 9789 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1509 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.154 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 289.2167 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 647525 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000j-4790000000-fcc5517155f0c0dac420 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0476 C4H7O+ 1 71.0491 -21.67 + 77.0376 C6H5+ 1 77.0386 -12.85 + 79.0541 C6H7+ 1 79.0542 -1.77 + 81.0709 C6H9+ 1 81.0699 12.36 + 83.0483 C5H7O+ 1 83.0491 -10.45 + 91.0541 C7H7+ 1 91.0542 -1.48 + 93.07 C7H9+ 1 93.0699 1.35 + 95.0859 C7H11+ 1 95.0855 3.76 + 97.0648 C6H9O+ 1 97.0648 0.2 + 105.0693 C8H9+ 1 105.0699 -5.76 + 107.0484 C7H7O+ 1 107.0491 -7.39 + 107.0853 C8H11+ 1 107.0855 -2.25 + 109.0646 C7H9O+ 1 109.0648 -1.52 + 119.0854 C9H11+ 1 119.0855 -0.82 + 121.0639 C8H9O+ 1 121.0648 -7.43 + 121.1011 C9H13+ 1 121.1012 -0.77 + 123.0796 C8H11O+ 1 123.0804 -7.19 + 129.0695 C10H9+ 1 129.0699 -3.28 + 131.0848 C10H11+ 1 131.0855 -5.64 + 133.1023 C10H13+ 1 133.1012 8.67 + 135.1174 C10H15+ 1 135.1168 4.23 + 137.0949 C9H13O+ 1 137.0961 -8.96 + 139.1097 C9H15O+ 1 139.1117 -14.72 + 143.0847 C11H11+ 1 143.0855 -5.76 + 144.0903 C11H12+ 1 144.0934 -21.23 + 145.1004 C11H13+ 1 145.1012 -5.12 + 147.117 C11H15+ 1 147.1168 1.18 + 149.0942 C10H13O+ 1 149.0961 -12.78 + 149.1323 C11H17+ 1 149.1325 -1.21 + 152.0587 C12H8+ 1 152.0621 -21.77 + 155.0857 C12H11+ 1 155.0855 1.26 + 157.1008 C12H13+ 1 157.1012 -2.16 + 159.1163 C12H15+ 1 159.1168 -3.1 + 160.1215 C12H16+ 1 160.1247 -19.89 + 161.097 C11H13O+ 1 161.0961 5.82 + 161.132 C12H17+ 1 161.1325 -3.04 + 163.1116 C11H15O+ 1 163.1117 -0.99 + 163.148 C12H19+ 1 163.1481 -1.05 + 169.1009 C13H13+ 1 169.1012 -1.87 + 171.1174 C13H15+ 1 171.1168 3.37 + 172.1209 C13H16+ 1 172.1247 -21.57 + 173.134 C13H17+ 1 173.1325 8.87 + 175.1119 C12H15O+ 1 175.1117 0.7 + 175.1484 C13H19+ 1 175.1481 1.53 + 177.1271 C12H17O+ 1 177.1274 -1.54 + 183.1168 C14H15+ 1 183.1168 -0.29 + 185.1333 C14H17+ 1 185.1325 4.32 + 187.1477 C14H19+ 1 187.1481 -2.39 + 189.1263 C13H17O+ 1 189.1274 -6.03 + 189.1634 C14H21+ 1 189.1638 -1.96 + 190.1679 C14H22+ 1 190.1716 -19.25 + 197.1331 C15H17+ 1 197.1325 3.11 + 199.1468 C15H19+ 1 199.1481 -6.65 + 201.1257 C14H17O+ 1 201.1274 -8.52 + 201.164 C15H21+ 1 201.1638 1.03 + 203.1394 C14H19O+ 1 203.143 -17.82 + 211.1482 C16H19+ 1 211.1481 0.52 + 213.1633 C16H21+ 1 213.1638 -2.2 + 215.1431 C15H19O+ 1 215.143 0.21 + 217.1587 C15H21O+ 1 217.1587 0.08 + 225.1642 C17H21+ 1 225.1638 2.08 + 227.1777 C17H23+ 1 227.1794 -7.71 + 229.1598 C16H21O+ 1 229.1587 5.01 + 229.1959 C17H25+ 1 229.1951 3.47 + 238.1751 C18H22+ 1 238.1716 14.61 + 243.2094 C18H27+ 1 243.2107 -5.59 + 253.1949 C19H25+ 1 253.1951 -0.75 + 254.2012 C19H26+ 1 254.2029 -6.57 + 271.2058 C19H27O+ 1 271.2056 0.75 + 272.2089 C19H28O+ 1 272.2135 -16.61 + 289.2165 C19H29O2+ 1 289.2162 0.93 +PK$NUM_PEAK: 71 +PK$PEAK: m/z int. rel.int. + 71.0476 70.3 1 + 77.0376 570.5 11 + 79.0541 1075.4 20 + 81.0709 720 13 + 83.0483 1231.2 23 + 91.0541 1256.8 24 + 93.07 1106.7 21 + 95.0859 2437.1 47 + 97.0648 30169.7 585 + 105.0693 763.5 14 + 107.0484 164 3 + 107.0853 709.7 13 + 109.0646 20568.5 399 + 119.0854 738.5 14 + 121.0639 883.5 17 + 121.1011 1086.9 21 + 123.0796 2251.5 43 + 129.0695 269.1 5 + 131.0848 549.5 10 + 133.1023 643.3 12 + 135.1174 642.5 12 + 137.0949 378.1 7 + 139.1097 153.2 2 + 143.0847 518.8 10 + 144.0903 105.9 2 + 145.1004 1957.2 37 + 147.117 1961.3 38 + 149.0942 563.1 10 + 149.1323 592.2 11 + 152.0587 146.1 2 + 155.0857 142 2 + 157.1008 1005.4 19 + 159.1163 1569.2 30 + 160.1215 59.1 1 + 161.097 590.5 11 + 161.132 1317.6 25 + 163.1116 676.6 13 + 163.148 723.2 14 + 169.1009 381.8 7 + 171.1174 2349.2 45 + 172.1209 139 2 + 173.134 675.7 13 + 175.1119 201.1 3 + 175.1484 3592.2 69 + 177.1271 649.8 12 + 183.1168 471.3 9 + 185.1333 849.4 16 + 187.1477 1169.4 22 + 189.1263 262.9 5 + 189.1634 1908.1 37 + 190.1679 93.4 1 + 197.1331 1210.2 23 + 199.1468 996.6 19 + 201.1257 53.1 1 + 201.164 316 6 + 203.1394 159.1 3 + 211.1482 924.2 17 + 213.1633 895.2 17 + 215.1431 219.6 4 + 217.1587 597.9 11 + 225.1642 646 12 + 227.1777 206.4 4 + 229.1598 56.1 1 + 229.1959 192.9 3 + 238.1751 250.9 4 + 243.2094 55.1 1 + 253.1949 8960 173 + 254.2012 207.2 4 + 271.2058 6582.9 127 + 272.2089 656.4 12 + 289.2165 51465.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100306_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100306_FB57.txt new file mode 100644 index 00000000000..240ac442551 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100306_FB57.txt @@ -0,0 +1,182 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100306_FB57 +RECORD_TITLE: Epitestosterone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1003 +CH$NAME: Epitestosterone +CH$NAME: (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C19H28O2 +CH$EXACT_MASS: 288.2089 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=CC(=O)CC[C@]34C +CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1 +CH$LINK: CAS 481-30-1 +CH$LINK: CHEBI 42534 +CH$LINK: LIPIDMAPS LMST02020051 +CH$LINK: PUBCHEM CID:10204 +CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-KZYORJDKSA-N +CH$LINK: CHEMSPIDER 9789 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1228 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.156 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 289.2169 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 411205 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-054k-9600000000-d6721ed461731066fbe0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 1 77.0386 -1.56 + 79.0543 C6H7+ 1 79.0542 1.18 + 81.0702 C6H9+ 1 81.0699 3.91 + 83.0492 C5H7O+ 1 83.0491 0.5 + 85.0651 C5H9O+ 1 85.0648 3.56 + 90.0479 C7H6+ 1 90.0464 16.97 + 91.0547 C7H7+ 1 91.0542 4.9 + 93.0705 C7H9+ 1 93.0699 6.53 + 95.0501 C6H7O+ 1 95.0491 10.47 + 95.0856 C7H11+ 1 95.0855 0.92 + 97.065 C6H9O+ 1 97.0648 2.03 + 103.0547 C8H7+ 1 103.0542 4.45 + 104.0629 C8H8+ 1 104.0621 7.72 + 105.0702 C8H9+ 1 105.0699 2.84 + 107.0859 C8H11+ 1 107.0855 3.39 + 108.0564 C7H8O+ 1 108.057 -5.01 + 109.0647 C7H9O+ 1 109.0648 -0.45 + 111.0798 C7H11O+ 1 111.0804 -5.47 + 115.0554 C9H7+ 1 115.0542 10.3 + 117.0687 C9H9+ 1 117.0699 -10.03 + 119.0856 C9H11+ 1 119.0855 0.96 + 120.0577 C8H8O+ 1 120.057 6.11 + 121.0652 C8H9O+ 1 121.0648 3.03 + 121.1016 C9H13+ 1 121.1012 3.4 + 123.0801 C8H11O+ 1 123.0804 -3.06 + 125.096 C8H13O+ 1 125.0961 -0.86 + 127.0524 C10H7+ 1 127.0542 -14.51 + 128.0623 C10H8+ 1 128.0621 2.04 + 129.0706 C10H9+ 1 129.0699 5.77 + 130.0777 C10H10+ 1 130.0777 -0.21 + 131.0847 C10H11+ 1 131.0855 -6.59 + 133.0646 C9H9O+ 1 133.0648 -1.27 + 133.1013 C10H13+ 1 133.1012 1.01 + 135.1181 C10H15+ 1 135.1168 9.75 + 141.0681 C11H9+ 1 141.0699 -12.91 + 142.0776 C11H10+ 1 142.0777 -0.8 + 143.0855 C11H11+ 1 143.0855 -0.5 + 144.0934 C11H12+ 1 144.0934 0.24 + 145.101 C11H13+ 1 145.1012 -1.54 + 147.1183 C11H15+ 1 147.1168 10.01 + 152.0612 C12H8+ 1 152.0621 -5.74 + 155.0848 C12H11+ 1 155.0855 -4.75 + 156.0914 C12H12+ 1 156.0934 -12.18 + 157.0989 C12H13+ 1 157.1012 -14.65 + 159.1183 C12H15+ 1 159.1168 9.03 + 161.1325 C12H17+ 1 161.1325 0.12 + 163.1094 C11H15O+ 1 163.1117 -14.59 + 167.0866 C13H11+ 1 167.0855 6.61 + 169.1001 C13H13+ 1 169.1012 -6.28 + 171.1149 C13H15+ 1 171.1168 -11.06 + 173.0954 C12H13O+ 1 173.0961 -4.16 + 173.132 C13H17+ 1 173.1325 -2.49 + 174.1018 C12H14O+ 1 174.1039 -12.17 + 177.13 C12H17O+ 1 177.1274 14.93 + 181.0996 C14H13+ 1 181.1012 -8.51 + 182.1087 C14H14+ 1 182.109 -1.55 + 183.1147 C14H15+ 1 183.1168 -11.77 + 185.1339 C14H17+ 1 185.1325 7.49 + 196.1283 C15H16+ 1 196.1247 18.73 + 197.1334 C15H17+ 1 197.1325 4.6 + 199.1088 C14H15O+ 1 199.1117 -14.56 + 201.1631 C15H21+ 1 201.1638 -3.5 + 211.1459 C16H19+ 1 211.1481 -10.68 + 213.1657 C16H21+ 1 213.1638 9.12 + 223.1462 C17H19+ 1 223.1481 -8.83 + 238.1671 C18H22+ 1 238.1716 -18.72 + 253.198 C19H25+ 1 253.1951 11.44 +PK$NUM_PEAK: 67 +PK$PEAK: m/z int. rel.int. + 77.0385 3752.7 160 + 79.0543 11431.5 489 + 81.0702 9301 397 + 83.0492 1661.7 71 + 85.0651 84.3 3 + 90.0479 197 8 + 91.0547 6370.6 272 + 93.0705 4276.1 182 + 95.0501 663 28 + 95.0856 3141.2 134 + 97.065 23351.6 999 + 103.0547 317 13 + 104.0629 180.6 7 + 105.0702 3303.5 141 + 107.0859 1240.1 53 + 108.0564 283.3 12 + 109.0647 18911.7 809 + 111.0798 100 4 + 115.0554 118 5 + 117.0687 1506.8 64 + 119.0856 2329.8 99 + 120.0577 117 5 + 121.0652 411.2 17 + 121.1016 53 2 + 123.0801 2467.9 105 + 125.096 77.5 3 + 127.0524 103.6 4 + 128.0623 266.3 11 + 129.0706 1123.1 48 + 130.0777 664.3 28 + 131.0847 1080.7 46 + 133.0646 126.6 5 + 133.1013 378 16 + 135.1181 63 2 + 141.0681 201.3 8 + 142.0776 354.1 15 + 143.0855 683.9 29 + 144.0934 191.9 8 + 145.101 1081.4 46 + 147.1183 306 13 + 152.0612 107.3 4 + 155.0848 982.7 42 + 156.0914 92.8 3 + 157.0989 826.5 35 + 159.1183 664.9 28 + 161.1325 209 8 + 163.1094 56.6 2 + 167.0866 53.8 2 + 169.1001 780.2 33 + 171.1149 28.7 1 + 173.0954 137.3 5 + 173.132 45.7 1 + 174.1018 136.6 5 + 177.13 255.1 10 + 181.0996 134.3 5 + 182.1087 517.9 22 + 183.1147 326.1 13 + 185.1339 37.2 1 + 196.1283 57.6 2 + 197.1334 204.4 8 + 199.1088 200.5 8 + 201.1631 50.3 2 + 211.1459 146 6 + 213.1657 223.2 9 + 223.1462 172.4 7 + 238.1671 144.4 6 + 253.198 32 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100317_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100317_9EE2.txt new file mode 100644 index 00000000000..83b72c371d0 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100317_9EE2.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100317_9EE2 +RECORD_TITLE: Epitestosterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1003 +CH$NAME: Epitestosterone +CH$NAME: (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C19H28O2 +CH$EXACT_MASS: 288.2089 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=CC(=O)CC[C@]34C +CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1 +CH$LINK: CAS 481-30-1 +CH$LINK: CHEBI 42534 +CH$LINK: LIPIDMAPS LMST02020051 +CH$LINK: PUBCHEM CID:10204 +CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-KZYORJDKSA-N +CH$LINK: CHEMSPIDER 9789 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94-313 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.183 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 289.2166 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.1982 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14124 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0009000000-0c6292d3276885cf0d1f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 135.0438 C8H7O2+ 2 135.0441 -2.09 + 251.1777 C17H24Na+ 2 251.177 2.74 + 311.1986 C19H28NaO2+ 1 311.1982 1.52 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 135.0438 71 24 + 251.1777 36.2 12 + 311.1986 2848.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100317_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100317_CC60.txt new file mode 100644 index 00000000000..d7b296d9ce1 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100317_CC60.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100317_CC60 +RECORD_TITLE: Epitestosterone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1003 +CH$NAME: Epitestosterone +CH$NAME: (8R,9S,10R,13S,14S,17R)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C19H28O2 +CH$EXACT_MASS: 288.2089 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@H]2O)CCC4=CC(=O)CC[C@]34C +CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17+,18-,19-/m0/s1 +CH$LINK: CAS 481-30-1 +CH$LINK: CHEBI 42534 +CH$LINK: LIPIDMAPS LMST02020051 +CH$LINK: PUBCHEM CID:10204 +CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-KZYORJDKSA-N +CH$LINK: CHEMSPIDER 9789 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 161-312 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.183 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 289.2167 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.1982 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1488 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0905000000-7d451f8498fc495a872c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 161.0953 C11H13O+ 2 161.0961 -5.2 + 168.146 C9H21NaO+ 1 168.1485 -14.43 + 311.2025 C19H28NaO2+ 1 311.1982 14.1 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 161.0953 142 860 + 168.146 121.1 733 + 311.2025 164.9 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100406_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100406_EF88.txt new file mode 100644 index 00000000000..0bae363a1e0 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100406_EF88.txt @@ -0,0 +1,225 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100406_EF88 +RECORD_TITLE: Nandrolone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1004 +CH$NAME: Nandrolone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H26O2 +CH$EXACT_MASS: 274.1933 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@H]34 +CH$IUPAC: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 +CH$LINK: CAS 434-22-0 +CH$LINK: CHEBI 7466 +CH$LINK: KEGG C07254 +CH$LINK: LIPIDMAPS LMST02010044 +CH$LINK: PUBCHEM CID:9904 +CH$LINK: INCHIKEY NPAGDVCDWIYMMC-IZPLOLCNSA-N +CH$LINK: CHEMSPIDER 9520 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1057 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.155 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 275.2017 +MS$FOCUSED_ION: PRECURSOR_M/Z 275.2006 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 272994 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a5a-3910000000-43a15a55babde41d4812 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.05 C4H7O+ 1 71.0491 12.08 + 77.0377 C6H5+ 1 77.0386 -11.56 + 79.0547 C6H7+ 1 79.0542 6.09 + 81.0698 C6H9+ 1 81.0699 -0.61 + 83.0494 C5H7O+ 1 83.0491 3.69 + 91.0549 C7H7+ 1 91.0542 7.34 + 93.0699 C7H9+ 1 93.0699 0.26 + 95.0497 C6H7O+ 1 95.0491 5.8 + 95.0864 C7H11+ 1 95.0855 9.15 + 97.0658 C6H9O+ 1 97.0648 10.57 + 105.0699 C8H9+ 1 105.0699 0.58 + 107.0486 C7H7O+ 1 107.0491 -5.09 + 107.0854 C8H11+ 1 107.0855 -1.54 + 109.0648 C7H9O+ 1 109.0648 0.3 + 109.0989 C8H13+ 1 109.1012 -21.25 + 110.1295 C5H18O2+ 1 110.1301 -5.51 + 111.0809 C7H11O+ 1 111.0804 4.14 + 111.1143 C8H15+ 1 111.1168 -22.5 + 115.0532 C9H7+ 1 115.0542 -8.64 + 117.0694 C9H9+ 1 117.0699 -4.37 + 119.0858 C9H11+ 1 119.0855 2.1 + 121.1015 C9H13+ 1 121.1012 2.4 + 123.0805 C8H11O+ 1 123.0804 0.41 + 123.1156 C9H15+ 1 123.1168 -10.34 + 128.0636 C10H8+ 1 128.0621 12.05 + 129.071 C10H9+ 1 129.0699 8.73 + 131.0848 C10H11+ 1 131.0855 -5.72 + 131.143 C8H19O+ 1 131.143 -0.2 + 133.0674 C9H9O+ 1 133.0648 19.89 + 133.102 C10H13+ 1 133.1012 6.16 + 135.0807 C9H11O+ 1 135.0804 2.12 + 135.1172 C10H15+ 1 135.1168 3.03 + 141.0674 C11H9+ 1 141.0699 -17.48 + 143.0859 C11H11+ 1 143.0855 2.3 + 145.1017 C11H13+ 1 145.1012 3.43 + 146.1083 C11H14+ 1 146.109 -4.77 + 147.0787 C10H11O+ 1 147.0804 -11.54 + 147.1159 C11H15+ 1 147.1168 -6.38 + 149.0973 C10H13O+ 1 149.0961 7.91 + 149.1323 C11H17+ 1 149.1325 -1.48 + 153.0714 C12H9+ 1 153.0699 9.88 + 155.0848 C12H11+ 1 155.0855 -4.75 + 156.093 C12H12+ 1 156.0934 -2.48 + 157.1011 C12H13+ 1 157.1012 -0.53 + 159.1159 C12H15+ 1 159.1168 -5.64 + 161.096 C11H13O+ 1 161.0961 -0.32 + 161.1316 C12H17+ 1 161.1325 -5.18 + 163.1115 C11H15O+ 1 163.1117 -1.44 + 168.0928 C13H12+ 1 168.0934 -3.57 + 169.102 C13H13+ 1 169.1012 4.79 + 170.1106 C13H14+ 1 170.109 9.13 + 171.117 C13H15+ 1 171.1168 0.9 + 172.0877 C12H12O+ 1 172.0883 -3.05 + 172.1226 C13H16+ 1 172.1247 -11.69 + 173.1324 C13H17+ 1 173.1325 -0.3 + 175.1118 C12H15O+ 1 175.1117 0.49 + 175.1506 C13H19+ 1 175.1481 14.4 + 177.1265 C12H17O+ 1 177.1274 -4.83 + 183.1158 C14H15+ 1 183.1168 -5.39 + 184.1204 C14H16+ 1 184.1247 -23.35 + 185.1318 C14H17+ 1 185.1325 -3.67 + 186.1362 C14H18+ 1 186.1403 -22.2 + 187.1479 C14H19+ 1 187.1481 -1.41 + 189.1295 C13H17O+ 1 189.1274 11.18 + 191.1427 C13H19O+ 1 191.143 -1.67 + 195.1122 C15H15+ 1 195.1168 -23.47 + 196.1285 C15H16+ 1 196.1247 19.71 + 197.1328 C15H17+ 1 197.1325 1.55 + 198.1397 C15H18+ 1 198.1403 -3.15 + 199.1481 C15H19+ 1 199.1481 -0.15 + 200.1525 C15H20+ 1 200.156 -17.18 + 201.1274 C14H17O+ 1 201.1274 0.18 + 203.1422 C14H19O+ 1 203.143 -4.16 + 204.1502 C14H20O+ 1 204.1509 -3.19 + 210.1421 C16H18+ 1 210.1403 8.78 + 211.1485 C16H19+ 1 211.1481 1.65 + 213.1628 C16H21+ 1 213.1638 -4.63 + 215.1412 C15H19O+ 1 215.143 -8.64 + 217.158 C15H21O+ 1 217.1587 -3.37 + 228.1525 C16H20O+ 1 228.1509 6.99 + 229.1608 C16H21O+ 1 229.1587 9.28 + 229.1963 C17H25+ 1 229.1951 5.22 + 231.1764 C16H23O+ 1 231.1743 9.08 + 239.1795 C18H23+ 1 239.1794 0.21 + 255.1698 C18H23O+ 1 255.1743 -17.85 + 257.19 C18H25O+ 1 257.19 -0.06 + 258.1914 C18H26O+ 1 258.1978 -24.87 + 275.2016 C18H27O2+ 1 275.2006 3.65 +PK$NUM_PEAK: 88 +PK$PEAK: m/z int. rel.int. + 71.05 52.6 5 + 77.0377 83.1 9 + 79.0547 2100.7 239 + 81.0698 2771.9 316 + 83.0494 5280.8 602 + 91.0549 1947.9 222 + 93.0699 3432.3 391 + 95.0497 121.2 13 + 95.0864 2113.9 240 + 97.0658 214.5 24 + 105.0699 2833.7 323 + 107.0486 1134.5 129 + 107.0854 1446.9 164 + 109.0648 8762.7 999 + 109.0989 471.1 53 + 110.1295 33 3 + 111.0809 128.5 14 + 111.1143 155.2 17 + 115.0532 42.2 4 + 117.0694 1148.5 130 + 119.0858 1291.7 147 + 121.1015 1096.7 125 + 123.0805 266.6 30 + 123.1156 99.6 11 + 128.0636 127 14 + 129.071 1083.8 123 + 131.0848 874.8 99 + 131.143 196.8 22 + 133.0674 430.7 49 + 133.102 1356.9 154 + 135.0807 347 39 + 135.1172 1809.3 206 + 141.0674 296.5 33 + 143.0859 737.3 84 + 145.1017 2497.1 284 + 146.1083 166 18 + 147.0787 230.3 26 + 147.1159 2518.6 287 + 149.0973 972.4 110 + 149.1323 699.4 79 + 153.0714 80 9 + 155.0848 245.1 27 + 156.093 75.3 8 + 157.1011 1118.6 127 + 159.1159 1431 163 + 161.096 708.8 80 + 161.1316 446.1 50 + 163.1115 1519.4 173 + 168.0928 55 6 + 169.102 276.6 31 + 170.1106 129 14 + 171.117 488.2 55 + 172.0877 42.9 4 + 172.1226 117.1 13 + 173.1324 159 18 + 175.1118 203.2 23 + 175.1506 143.9 16 + 177.1265 143.7 16 + 183.1158 981.4 111 + 184.1204 27.2 3 + 185.1318 1494.7 170 + 186.1362 81 9 + 187.1479 1138.1 129 + 189.1295 96 10 + 191.1427 120.1 13 + 195.1122 214.5 24 + 196.1285 27.2 3 + 197.1328 1212.2 138 + 198.1397 170.2 19 + 199.1481 1070.4 122 + 200.1525 103.8 11 + 201.1274 666.7 76 + 203.1422 90.8 10 + 204.1502 26.1 2 + 210.1421 344.5 39 + 211.1485 71.3 8 + 213.1628 685.5 78 + 215.1412 245.7 28 + 217.158 165.4 18 + 228.1525 69.1 7 + 229.1608 39.5 4 + 229.1963 31.1 3 + 231.1764 522 59 + 239.1795 2190 249 + 255.1698 32.7 3 + 257.19 1560.7 177 + 258.1914 96.3 10 + 275.2016 2026 230 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100406_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100406_F638.txt new file mode 100644 index 00000000000..a88c2db5cbf --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100406_F638.txt @@ -0,0 +1,209 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100406_F638 +RECORD_TITLE: Nandrolone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1004 +CH$NAME: Nandrolone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H26O2 +CH$EXACT_MASS: 274.1933 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@H]34 +CH$IUPAC: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 +CH$LINK: CAS 434-22-0 +CH$LINK: CHEBI 7466 +CH$LINK: KEGG C07254 +CH$LINK: LIPIDMAPS LMST02010044 +CH$LINK: PUBCHEM CID:9904 +CH$LINK: INCHIKEY NPAGDVCDWIYMMC-IZPLOLCNSA-N +CH$LINK: CHEMSPIDER 9520 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1688 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 275.2012 +MS$FOCUSED_ION: PRECURSOR_M/Z 275.2006 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 331788 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-056r-1890000000-05b9731df16e88cc8872 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0477 C4H7O+ 1 71.0491 -19.81 + 75.0218 C6H3+ 1 75.0229 -14.72 + 77.0385 C6H5+ 1 77.0386 -1.18 + 79.0553 C6H7+ 1 79.0542 13.33 + 81.0703 C6H9+ 1 81.0699 5.56 + 83.0492 C5H7O+ 1 83.0491 1.17 + 83.0852 C6H11+ 1 83.0855 -3.64 + 91.0544 C7H7+ 1 91.0542 1.38 + 93.0694 C7H9+ 1 93.0699 -4.84 + 95.0863 C7H11+ 1 95.0855 7.71 + 97.0641 C6H9O+ 1 97.0648 -7.56 + 99.0782 C6H11O+ 1 99.0804 -23.09 + 105.0701 C8H9+ 1 105.0699 1.69 + 107.0481 C7H7O+ 1 107.0491 -9.57 + 107.0855 C8H11+ 1 107.0855 0.04 + 109.0649 C7H9O+ 1 109.0648 1.4 + 109.0996 C8H13+ 1 109.1012 -14.58 + 117.0691 C9H9+ 1 117.0699 -6.58 + 119.0847 C9H11+ 1 119.0855 -6.93 + 121.1017 C9H13+ 1 121.1012 4.1 + 123.0789 C8H11O+ 1 123.0804 -12.28 + 126.1016 C8H14O+ 1 126.1039 -18.47 + 131.0846 C10H11+ 1 131.0855 -6.92 + 133.0639 C9H9O+ 1 133.0648 -6.6 + 133.1014 C10H13+ 1 133.1012 1.6 + 135.0801 C9H11O+ 1 135.0804 -2.55 + 135.116 C10H15+ 1 135.1168 -5.89 + 137.0973 C9H13O+ 1 137.0961 8.94 + 139.1113 C9H15O+ 1 139.1117 -3.43 + 141.0687 C11H9+ 1 141.0699 -8.01 + 143.0851 C11H11+ 1 143.0855 -2.84 + 145.1022 C11H13+ 1 145.1012 6.95 + 147.081 C10H11O+ 1 147.0804 3.54 + 147.1173 C11H15+ 1 147.1168 3.54 + 149.0966 C10H13O+ 1 149.0961 3.73 + 149.1336 C11H17+ 1 149.1325 7.84 + 150.1373 C11H18+ 1 150.1403 -20.3 + 157.1021 C12H13+ 1 157.1012 5.82 + 159.077 C11H11O+ 1 159.0804 -21.73 + 159.1177 C12H15+ 1 159.1168 5.71 + 161.0952 C11H13O+ 1 161.0961 -5.83 + 161.1314 C12H17+ 1 161.1325 -6.67 + 163.112 C11H15O+ 1 163.1117 1.46 + 164.1158 C11H16O+ 1 164.1196 -23.07 + 167.0884 C13H11+ 1 167.0855 16.96 + 169.0997 C13H13+ 1 169.1012 -8.72 + 171.1165 C13H15+ 1 171.1168 -1.96 + 173.1332 C13H17+ 1 173.1325 4.37 + 175.1111 C12H15O+ 1 175.1117 -3.93 + 175.1495 C13H19+ 1 175.1481 7.99 + 177.1264 C12H17O+ 1 177.1274 -5.6 + 181.1 C14H13+ 1 181.1012 -6.77 + 183.1167 C14H15+ 1 183.1168 -0.55 + 184.1213 C14H16+ 1 184.1247 -18.26 + 185.132 C14H17+ 1 185.1325 -2.57 + 187.1127 C13H15O+ 1 187.1117 4.95 + 187.1493 C14H19+ 1 187.1481 6.33 + 191.1426 C13H19O+ 1 191.143 -2.2 + 197.132 C15H17+ 1 197.1325 -2.17 + 198.1379 C15H18+ 1 198.1403 -11.95 + 199.1489 C15H19+ 1 199.1481 3.78 + 200.1511 C15H20+ 1 200.156 -24.48 + 201.1254 C14H17O+ 1 201.1274 -9.8 + 201.167 C15H21+ 1 201.1638 16 + 203.1428 C14H19O+ 1 203.143 -1.17 + 205.1568 C14H21O+ 1 205.1587 -9.28 + 210.1369 C16H18+ 1 210.1403 -15.95 + 211.1467 C16H19+ 1 211.1481 -6.69 + 213.1636 C16H21+ 1 213.1638 -0.67 + 214.1373 C15H18O+ 1 214.1352 9.92 + 215.0883 C17H11+ 1 215.0855 12.73 + 215.1803 C16H23+ 1 215.1794 3.87 + 224.1546 C17H20+ 1 224.156 -6.09 + 229.1952 C17H25+ 1 229.1951 0.47 + 231.1721 C16H23O+ 1 231.1743 -9.8 + 232.1765 C16H24O+ 1 232.1822 -24.51 + 239.18 C18H23+ 1 239.1794 2.25 + 240.184 C18H24+ 1 240.1873 -13.63 + 257.1902 C18H25O+ 1 257.19 0.88 + 275.2011 C18H27O2+ 1 275.2006 1.93 +PK$NUM_PEAK: 80 +PK$PEAK: m/z int. rel.int. + 71.0477 70.5 3 + 75.0218 153.6 6 + 77.0385 105.3 4 + 79.0553 625.4 27 + 81.0703 1950.3 85 + 83.0492 2072.4 91 + 83.0852 300 13 + 91.0544 1175.3 51 + 93.0694 998.4 43 + 95.0863 675.3 29 + 97.0641 132.7 5 + 99.0782 150.9 6 + 105.0701 763.8 33 + 107.0481 1210.6 53 + 107.0855 1241.7 54 + 109.0649 5716.1 251 + 109.0996 617.5 27 + 117.0691 289.7 12 + 119.0847 399.8 17 + 121.1017 1053.6 46 + 123.0789 236.9 10 + 126.1016 104.9 4 + 131.0846 987.8 43 + 133.0639 47.1 2 + 133.1014 456.4 20 + 135.0801 856.5 37 + 135.116 1455.9 64 + 137.0973 121.4 5 + 139.1113 63.3 2 + 141.0687 317 13 + 143.0851 817.9 36 + 145.1022 1907.1 83 + 147.081 479.6 21 + 147.1173 1873.3 82 + 149.0966 369.1 16 + 149.1336 1389 61 + 150.1373 26.6 1 + 157.1021 904.3 39 + 159.077 47.4 2 + 159.1177 713 31 + 161.0952 450.9 19 + 161.1314 532 23 + 163.112 2477.7 109 + 164.1158 118.9 5 + 167.0884 55.1 2 + 169.0997 150.2 6 + 171.1165 396 17 + 173.1332 170.9 7 + 175.1111 243.4 10 + 175.1495 234 10 + 177.1264 290.7 12 + 181.1 123.9 5 + 183.1167 1412.1 62 + 184.1213 411.9 18 + 185.132 1503.4 66 + 187.1127 218.9 9 + 187.1493 826 36 + 191.1426 106.4 4 + 197.132 729.3 32 + 198.1379 239.6 10 + 199.1489 1717.5 75 + 200.1511 257.4 11 + 201.1254 572.1 25 + 201.167 138.4 6 + 203.1428 478.2 21 + 205.1568 156.3 6 + 210.1369 58.7 2 + 211.1467 147.2 6 + 213.1636 615.4 27 + 214.1373 137.5 6 + 215.0883 53.6 2 + 215.1803 526.1 23 + 224.1546 112.1 4 + 229.1952 199.9 8 + 231.1721 432.7 19 + 232.1765 76 3 + 239.18 6109.6 268 + 240.184 89.2 3 + 257.1902 6217 273 + 275.2011 22690.3 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100406_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100406_FB57.txt new file mode 100644 index 00000000000..84d7da0a1fe --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100406_FB57.txt @@ -0,0 +1,173 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100406_FB57 +RECORD_TITLE: Nandrolone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1004 +CH$NAME: Nandrolone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-13-methyl-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H26O2 +CH$EXACT_MASS: 274.1933 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@H]34 +CH$IUPAC: InChI=1S/C18H26O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h10,13-17,20H,2-9H2,1H3/t13-,14+,15+,16-,17-,18-/m0/s1 +CH$LINK: CAS 434-22-0 +CH$LINK: CHEBI 7466 +CH$LINK: KEGG C07254 +CH$LINK: LIPIDMAPS LMST02010044 +CH$LINK: PUBCHEM CID:9904 +CH$LINK: INCHIKEY NPAGDVCDWIYMMC-IZPLOLCNSA-N +CH$LINK: CHEMSPIDER 9520 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1638 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.156 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 275.2016 +MS$FOCUSED_ION: PRECURSOR_M/Z 275.2006 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 200214 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a7l-9800000000-0c049cf7a21d5e35525b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0508 C4H7O+ 1 71.0491 22.77 + 74.0735 C4H10O+ 1 74.0726 11.69 + 77.0388 C6H5+ 1 77.0386 2.96 + 79.0545 C6H7+ 1 79.0542 3.72 + 81.0703 C6H9+ 1 81.0699 5.26 + 83.0487 C5H7O+ 1 83.0491 -5.44 + 91.0541 C7H7+ 1 91.0542 -0.89 + 93.0702 C7H9+ 1 93.0699 3.45 + 94.0772 C7H10+ 1 94.0777 -4.98 + 95.0848 C7H11+ 1 95.0855 -7.28 + 97.0645 C6H9O+ 1 97.0648 -3.31 + 103.055 C8H7+ 1 103.0542 7.83 + 105.0699 C8H9+ 1 105.0699 0.46 + 107.0487 C7H7O+ 1 107.0491 -3.9 + 107.0854 C8H11+ 1 107.0855 -1.57 + 109.0646 C7H9O+ 1 109.0648 -1.85 + 115.0546 C9H7+ 1 115.0542 3.63 + 117.0706 C9H9+ 1 117.0699 6.27 + 119.0855 C9H11+ 1 119.0855 -0.37 + 121.0626 C8H9O+ 1 121.0648 -17.86 + 121.1003 C9H13+ 1 121.1012 -6.97 + 123.08 C8H11O+ 1 123.0804 -3.76 + 128.0621 C10H8+ 1 128.0621 0.36 + 129.0695 C10H9+ 1 129.0699 -2.99 + 130.0766 C10H10+ 1 130.0777 -8.62 + 131.0853 C10H11+ 1 131.0855 -1.98 + 132.0935 C10H12+ 1 132.0934 1.42 + 133.0984 C10H13+ 1 133.1012 -20.91 + 134.0732 C9H10O+ 1 134.0726 4.31 + 135.0805 C9H11O+ 1 135.0804 0.08 + 141.0701 C11H9+ 1 141.0699 1.84 + 142.0753 C11H10+ 1 142.0777 -16.75 + 143.0864 C11H11+ 1 143.0855 6.34 + 144.0961 C11H12+ 1 144.0934 19.16 + 145.1012 C11H13+ 1 145.1012 0.33 + 146.07 C10H10O+ 1 146.0726 -17.72 + 147.1159 C11H15+ 1 147.1168 -6.61 + 149.095 C10H13O+ 1 149.0961 -7.42 + 149.1305 C11H17+ 1 149.1325 -13.37 + 154.0778 C12H10+ 1 154.0777 0.78 + 155.086 C12H11+ 1 155.0855 3.14 + 156.0944 C12H12+ 1 156.0934 6.89 + 157.1008 C12H13+ 1 157.1012 -2.09 + 159.1183 C12H15+ 1 159.1168 9.25 + 161.0944 C11H13O+ 1 161.0961 -10.21 + 161.1344 C12H17+ 1 161.1325 12.19 + 168.0932 C13H12+ 1 168.0934 -0.88 + 169.1008 C13H13+ 1 169.1012 -2.01 + 170.1077 C13H14+ 1 170.109 -7.75 + 172.087 C12H12O+ 1 172.0883 -7.17 + 173.0972 C12H13O+ 1 173.0961 6.4 + 175.1135 C12H15O+ 1 175.1117 9.83 + 175.1484 C13H19+ 1 175.1481 1.76 + 177.1272 C12H17O+ 1 177.1274 -0.9 + 181.0994 C14H13+ 1 181.1012 -9.88 + 183.1164 C14H15+ 1 183.1168 -2.3 + 185.1295 C14H17+ 1 185.1325 -15.91 + 187.1506 C14H19+ 1 187.1481 13.19 + 198.1415 C15H18+ 1 198.1403 6.1 + 199.1472 C15H19+ 1 199.1481 -4.5 + 201.126 C14H17O+ 1 201.1274 -6.86 + 214.1303 C15H18O+ 1 214.1352 -22.87 +PK$NUM_PEAK: 62 +PK$PEAK: m/z int. rel.int. + 71.0508 82.9 11 + 74.0735 41 5 + 77.0388 4035.5 550 + 79.0545 4670.5 637 + 81.0703 5698.1 777 + 83.0487 2962.9 404 + 91.0541 5331.8 727 + 93.0702 2732 372 + 94.0772 136.1 18 + 95.0848 1274.9 174 + 97.0645 266.6 36 + 103.055 437.4 59 + 105.0699 1959.6 267 + 107.0487 1547.8 211 + 107.0854 575.8 78 + 109.0646 7318.6 999 + 115.0546 392.3 53 + 117.0706 1005.8 137 + 119.0855 1330.9 181 + 121.0626 52.5 7 + 121.1003 215.2 29 + 123.08 411.1 56 + 128.0621 376.8 51 + 129.0695 1390 189 + 130.0766 524.1 71 + 131.0853 985.4 134 + 132.0935 234 31 + 133.0984 100.6 13 + 134.0732 290.5 39 + 135.0805 111 15 + 141.0701 400.4 54 + 142.0753 261.8 35 + 143.0864 1318.2 179 + 144.0961 53.9 7 + 145.1012 619.3 84 + 146.07 217.6 29 + 147.1159 155.8 21 + 149.095 162.9 22 + 149.1305 163.4 22 + 154.0778 52 7 + 155.086 372.6 50 + 156.0944 41.7 5 + 157.1008 213.9 29 + 159.1183 229.6 31 + 161.0944 171.9 23 + 161.1344 272.3 37 + 168.0932 219.8 30 + 169.1008 228.7 31 + 170.1077 355.9 48 + 172.087 92.2 12 + 173.0972 70.4 9 + 175.1135 105.3 14 + 175.1484 122.9 16 + 177.1272 61.6 8 + 181.0994 54.1 7 + 183.1164 124.9 17 + 185.1295 190.8 26 + 187.1506 69.7 9 + 198.1415 104.6 14 + 199.1472 45.1 6 + 201.126 183.6 25 + 214.1303 77.1 10 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100526_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100526_9C9C.txt new file mode 100644 index 00000000000..a448c2b0903 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100526_9C9C.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100526_9C9C +RECORD_TITLE: 1-Hydroxy-2-naphthoate; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1005 +CH$NAME: 1-Hydroxy-2-naphthoate +CH$NAME: 1-Hydroxy-2-naphthoic acid +CH$NAME: 1-hydroxynaphthalene-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C11H8O3 +CH$EXACT_MASS: 188.0473 +CH$SMILES: C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O +CH$IUPAC: InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14) +CH$LINK: CAS 86-48-6 +CH$LINK: CHEBI 36108 +CH$LINK: KEGG C03203 +CH$LINK: PUBCHEM CID:6844 +CH$LINK: INCHIKEY SJJCQDRGABAVBB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6583 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1699 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.167 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 255.2328 +MS$FOCUSED_ION: PRECURSOR_M/Z 187.0401 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 404376 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00kf-0900000000-b25d82f87ee02495780d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0212 C3H4O2- 1 72.0217 -6.76 + 78.0473 C6H6- 1 78.0475 -2.84 + 112.0186 C5H4O3- 1 112.0166 17.9 + 115.0545 C9H7- 1 115.0553 -7.13 + 131.9997 C11- 1 132.0005 -6.6 + 143.0496 C10H7O- 1 143.0502 -4.35 + 145.0302 C9H5O2- 1 145.0295 4.68 + 186.0327 C11H6O3- 1 186.0322 2.36 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 72.0212 17.7 6 + 78.0473 13 4 + 112.0186 14.9 5 + 115.0545 2248.1 774 + 131.9997 14 4 + 143.0496 2900.9 999 + 145.0302 15.8 5 + 186.0327 12 4 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100526_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100526_B8BB.txt new file mode 100644 index 00000000000..c8775787561 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100526_B8BB.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100526_B8BB +RECORD_TITLE: 1-Hydroxy-2-naphthoate; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1005 +CH$NAME: 1-Hydroxy-2-naphthoate +CH$NAME: 1-Hydroxy-2-naphthoic acid +CH$NAME: 1-hydroxynaphthalene-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C11H8O3 +CH$EXACT_MASS: 188.0473 +CH$SMILES: C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O +CH$IUPAC: InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14) +CH$LINK: CAS 86-48-6 +CH$LINK: CHEBI 36108 +CH$LINK: KEGG C03203 +CH$LINK: PUBCHEM CID:6844 +CH$LINK: INCHIKEY SJJCQDRGABAVBB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6583 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1698 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.169 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 255.2335 +MS$FOCUSED_ION: PRECURSOR_M/Z 187.0401 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 745686 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0006-0900000000-2f4b5675df14647c40d6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 115.0552 C9H7- 1 115.0553 -1.28 + 143.0501 C10H7O- 1 143.0502 -0.66 + 187.0368 C11H7O3- 1 187.0401 -17.28 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 115.0552 1175.4 51 + 143.0501 22879.7 999 + 187.0368 48.9 2 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100527_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100527_9CB7.txt new file mode 100644 index 00000000000..c83ecbda619 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100527_9CB7.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100527_9CB7 +RECORD_TITLE: 1-Hydroxy-2-naphthoate; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1005 +CH$NAME: 1-Hydroxy-2-naphthoate +CH$NAME: 1-Hydroxy-2-naphthoic acid +CH$NAME: 1-hydroxynaphthalene-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C11H8O3 +CH$EXACT_MASS: 188.0473 +CH$SMILES: C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O +CH$IUPAC: InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14) +CH$LINK: CAS 86-48-6 +CH$LINK: CHEBI 36108 +CH$LINK: KEGG C03203 +CH$LINK: PUBCHEM CID:6844 +CH$LINK: INCHIKEY SJJCQDRGABAVBB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 6583 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1700 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.165 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 255.2334 +MS$FOCUSED_ION: PRECURSOR_M/Z 187.0401 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1982665 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0006-0900000000-6b19f359981a38678cd6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 76.0319 C6H4- 1 76.0318 0.97 + 84.0238 C4H4O2- 1 84.0217 24.86 + 107.0137 C6H3O2- 1 107.0139 -1.7 + 115.0548 C9H7- 1 115.0553 -4.86 + 120.0004 C10- 1 120.0005 -1.61 + 143.0505 C10H7O- 1 143.0502 1.77 + 187.0403 C11H7O3- 1 187.0401 1.02 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 76.0319 25.1 1 + 84.0238 23.1 1 + 107.0137 24 1 + 115.0548 181.7 8 + 120.0004 22.8 1 + 143.0505 22136.9 999 + 187.0403 5948.4 268 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100606_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100606_EF88.txt new file mode 100644 index 00000000000..0d3fd742060 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100606_EF88.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100606_EF88 +RECORD_TITLE: Dimethylbenzimidazole; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1006 +CH$NAME: Dimethylbenzimidazole +CH$NAME: 5,6-Dimethylbenzimidazole +CH$NAME: 5,6-dimethyl-1H-benzimidazole +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C9H10N2 +CH$EXACT_MASS: 146.0844 +CH$SMILES: CC1=CC2=C(C=C1C)N=CN2 +CH$IUPAC: InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) +CH$LINK: CAS 582-60-5 +CH$LINK: CHEBI 15890 +CH$LINK: KEGG C03114 +CH$LINK: PUBCHEM CID:675 +CH$LINK: INCHIKEY LJUQGASMPRMWIW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 655 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-880 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.184 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 147.0919 +MS$FOCUSED_ION: PRECURSOR_M/Z 147.0917 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 211928 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000t-0900000000-8fa3db5e72810acbb845 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 1 77.0386 0.28 + 78.047 C6H6+ 1 78.0464 7.96 + 79.054 C6H7+ 1 79.0542 -3.15 + 91.0546 C7H7+ 1 91.0542 4.18 + 92.0615 C7H8+ 1 92.0621 -5.52 + 93.0703 C7H9+ 1 93.0699 5.06 + 103.0553 C8H7+ 1 103.0542 9.96 + 104.0512 C7H6N+ 1 104.0495 16.54 + 105.0549 C7H7N+ 1 105.0573 -22.71 + 105.0679 C8H9+ 1 105.0699 -18.55 + 106.0642 C7H8N+ 1 106.0651 -8.36 + 117.0592 C8H7N+ 1 117.0573 15.87 + 118.0636 C8H8N+ 1 118.0651 -12.57 + 119.0619 C7H7N2+ 1 119.0604 12.83 + 120.0807 C8H10N+ 1 120.0808 -0.84 + 131.0602 C8H7N2+ 1 131.0604 -1.64 + 132.0683 C8H8N2+ 1 132.0682 0.41 + 145.0766 C9H9N2+ 1 145.076 3.77 + 146.0841 C9H10N2+ 1 146.0838 1.95 + 147.0913 C9H11N2+ 1 147.0917 -2.51 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 77.0386 1666.1 64 + 78.047 72 2 + 79.054 519.9 20 + 91.0546 835.8 32 + 92.0615 73.2 2 + 93.0703 990.1 38 + 103.0553 387.6 15 + 104.0512 387.1 15 + 105.0549 122.5 4 + 105.0679 79 3 + 106.0642 1077.8 41 + 117.0592 55.3 2 + 118.0636 58.3 2 + 119.0619 104.8 4 + 120.0807 2596.9 100 + 131.0602 8056.4 312 + 132.0683 12902.8 500 + 145.0766 1653.6 64 + 146.0841 1291.1 50 + 147.0913 25750.2 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100606_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100606_F638.txt new file mode 100644 index 00000000000..72784949d3c --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100606_F638.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100606_F638 +RECORD_TITLE: Dimethylbenzimidazole; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1006 +CH$NAME: Dimethylbenzimidazole +CH$NAME: 5,6-Dimethylbenzimidazole +CH$NAME: 5,6-dimethyl-1H-benzimidazole +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C9H10N2 +CH$EXACT_MASS: 146.0844 +CH$SMILES: CC1=CC2=C(C=C1C)N=CN2 +CH$IUPAC: InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) +CH$LINK: CAS 582-60-5 +CH$LINK: CHEBI 15890 +CH$LINK: KEGG C03114 +CH$LINK: PUBCHEM CID:675 +CH$LINK: INCHIKEY LJUQGASMPRMWIW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 655 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1630 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 147.0918 +MS$FOCUSED_ION: PRECURSOR_M/Z 147.0917 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 241013 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0900000000-0ebbbf8119aee3cc7109 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0387 C6H5+ 1 77.0386 1.36 + 80.0475 C5H6N+ 1 80.0495 -24.26 + 91.0541 C7H7+ 1 91.0542 -0.93 + 93.0708 C7H9+ 1 93.0699 10.1 + 118.0631 C8H8N+ 1 118.0651 -17.04 + 119.0607 C7H7N2+ 1 119.0604 2.73 + 120.0805 C8H10N+ 1 120.0808 -2.01 + 131.0604 C8H7N2+ 1 131.0604 0.04 + 132.0674 C8H8N2+ 1 132.0682 -5.81 + 145.0755 C9H9N2+ 1 145.076 -3.33 + 147.0916 C9H11N2+ 1 147.0917 -0.68 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 77.0387 376.2 6 + 80.0475 210.3 3 + 91.0541 390.9 7 + 93.0708 154.1 2 + 118.0631 194.2 3 + 119.0607 120.2 2 + 120.0805 755.1 13 + 131.0604 758.4 13 + 132.0674 2307.9 41 + 145.0755 815.1 14 + 147.0916 55511.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100606_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100606_FB57.txt new file mode 100644 index 00000000000..92fe4c157f8 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100606_FB57.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100606_FB57 +RECORD_TITLE: Dimethylbenzimidazole; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1006 +CH$NAME: Dimethylbenzimidazole +CH$NAME: 5,6-Dimethylbenzimidazole +CH$NAME: 5,6-dimethyl-1H-benzimidazole +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C9H10N2 +CH$EXACT_MASS: 146.0844 +CH$SMILES: CC1=CC2=C(C=C1C)N=CN2 +CH$IUPAC: InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) +CH$LINK: CAS 582-60-5 +CH$LINK: CHEBI 15890 +CH$LINK: KEGG C03114 +CH$LINK: PUBCHEM CID:675 +CH$LINK: INCHIKEY LJUQGASMPRMWIW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 655 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1046 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.181 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 147.092 +MS$FOCUSED_ION: PRECURSOR_M/Z 147.0917 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 154589 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-4900000000-72b3bb7de2e4aad14660 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0387 C6H5+ 1 77.0386 1.06 + 78.0462 C6H6+ 1 78.0464 -2.45 + 79.0544 C6H7+ 1 79.0542 2.8 + 80.0498 C5H6N+ 1 80.0495 4.17 + 89.0387 C7H5+ 1 89.0386 1.57 + 90.0345 C6H4N+ 1 90.0338 7.44 + 91.0546 C7H7+ 1 91.0542 4.25 + 92.0495 C6H6N+ 1 92.0495 0.37 + 93.0555 C6H7N+ 1 93.0573 -18.85 + 93.0704 C7H9+ 1 93.0699 5.81 + 102.0352 C7H4N+ 1 102.0338 13.94 + 103.0539 C8H7+ 1 103.0542 -3.44 + 104.0493 C7H6N+ 1 104.0495 -1.74 + 106.0633 C7H8N+ 1 106.0651 -17.66 + 117.0548 C8H7N+ 1 117.0573 -21.29 + 118.0638 C8H8N+ 1 118.0651 -11.27 + 119.0709 C8H9N+ 1 119.073 -16.82 + 128.049 C9H6N+ 1 128.0495 -4.1 + 130.052 C8H6N2+ 1 130.0525 -4.37 + 131.0603 C8H7N2+ 1 131.0604 -0.82 + 132.0687 C8H8N2+ 1 132.0682 3.98 + 145.0761 C9H9N2+ 1 145.076 0.63 + 146.0823 C9H10N2+ 1 146.0838 -10.92 + 147.0922 C9H11N2+ 1 147.0917 3.39 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 77.0387 8102.9 383 + 78.0462 1459.8 69 + 79.0544 296.9 14 + 80.0498 518.4 24 + 89.0387 851 40 + 90.0345 98.9 4 + 91.0546 2219.6 105 + 92.0495 303.9 14 + 93.0555 118.9 5 + 93.0704 296.1 14 + 102.0352 69.4 3 + 103.0539 255.1 12 + 104.0493 4397.1 208 + 106.0633 141.3 6 + 117.0548 128.3 6 + 118.0638 138.5 6 + 119.0709 270.1 12 + 128.049 173 8 + 130.052 56.2 2 + 131.0603 21094.1 999 + 132.0687 1361.6 64 + 145.0761 820.1 38 + 146.0823 71.7 3 + 147.0922 330.1 15 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100626_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100626_9C9C.txt new file mode 100644 index 00000000000..b05e140ffb3 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100626_9C9C.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100626_9C9C +RECORD_TITLE: Dimethylbenzimidazole; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1006 +CH$NAME: Dimethylbenzimidazole +CH$NAME: 5,6-Dimethylbenzimidazole +CH$NAME: 5,6-dimethyl-1H-benzimidazole +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C9H10N2 +CH$EXACT_MASS: 146.0844 +CH$SMILES: CC1=CC2=C(C=C1C)N=CN2 +CH$IUPAC: InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) +CH$LINK: CAS 582-60-5 +CH$LINK: CHEBI 15890 +CH$LINK: KEGG C03114 +CH$LINK: PUBCHEM CID:675 +CH$LINK: INCHIKEY LJUQGASMPRMWIW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 655 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 80-1652 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.193 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 255.233 +MS$FOCUSED_ION: PRECURSOR_M/Z 145.0771 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7770 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000x-0900000000-7bc8a05789b9844fd6ab +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 115.0306 C7H3N2- 1 115.0302 3.67 + 131.0584 C8H7N2- 1 131.0615 -23.64 + 143.0584 C9H7N2- 1 143.0615 -21.39 + 144.071 C9H8N2- 1 144.0693 11.57 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 115.0306 40.4 305 + 131.0584 132.3 999 + 143.0584 57.7 435 + 144.071 89 671 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100626_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100626_B8BB.txt new file mode 100644 index 00000000000..483cc5ebcc1 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100626_B8BB.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100626_B8BB +RECORD_TITLE: Dimethylbenzimidazole; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1006 +CH$NAME: Dimethylbenzimidazole +CH$NAME: 5,6-Dimethylbenzimidazole +CH$NAME: 5,6-dimethyl-1H-benzimidazole +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C9H10N2 +CH$EXACT_MASS: 146.0844 +CH$SMILES: CC1=CC2=C(C=C1C)N=CN2 +CH$IUPAC: InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) +CH$LINK: CAS 582-60-5 +CH$LINK: CHEBI 15890 +CH$LINK: KEGG C03114 +CH$LINK: PUBCHEM CID:675 +CH$LINK: INCHIKEY LJUQGASMPRMWIW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 655 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 84-1590 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.189 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 255.2329 +MS$FOCUSED_ION: PRECURSOR_M/Z 145.0771 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 34764 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0005-0900000000-6de311bc9c8c7947728b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 130.0544 C8H6N2- 1 130.0536 5.75 + 143.0619 C9H7N2- 1 143.0615 2.66 + 144.0683 C9H8N2- 1 144.0693 -6.77 + 145.0761 C9H9N2- 1 145.0771 -7.05 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 130.0544 321 93 + 143.0619 522.7 152 + 144.0683 1271.9 370 + 145.0761 3428.7 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100627_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100627_9CB7.txt new file mode 100644 index 00000000000..fc129e92c6e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100627_9CB7.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100627_9CB7 +RECORD_TITLE: Dimethylbenzimidazole; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1006 +CH$NAME: Dimethylbenzimidazole +CH$NAME: 5,6-Dimethylbenzimidazole +CH$NAME: 5,6-dimethyl-1H-benzimidazole +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C9H10N2 +CH$EXACT_MASS: 146.0844 +CH$SMILES: CC1=CC2=C(C=C1C)N=CN2 +CH$IUPAC: InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11) +CH$LINK: CAS 582-60-5 +CH$LINK: CHEBI 15890 +CH$LINK: KEGG C03114 +CH$LINK: PUBCHEM CID:675 +CH$LINK: INCHIKEY LJUQGASMPRMWIW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 655 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1675 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.192 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 255.233 +MS$FOCUSED_ION: PRECURSOR_M/Z 145.0771 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 50977 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0900000000-c623793b75966610147c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 144.0688 C9H8N2- 1 144.0693 -3.6 + 145.0766 C9H9N2- 1 145.0771 -3.39 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 144.0688 610 87 + 145.0766 6988.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100706_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100706_EF88.txt new file mode 100644 index 00000000000..24081372906 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100706_EF88.txt @@ -0,0 +1,341 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100706_EF88 +RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1007 +CH$NAME: Medroxyprogesterone +CH$NAME: 17-Hydroxy-6-methylpregn-4-ene-3,20-dione +CH$NAME: (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C22H32O3 +CH$EXACT_MASS: 344.2351 +CH$SMILES: CC1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C +CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13?,16-,17+,18+,20-,21+,22+/m1/s1 +CH$LINK: CAS 14423-24-6 +CH$LINK: PUBCHEM CID:203441 +CH$LINK: INCHIKEY FRQMUZJSZHZSGN-NJMUXRGYSA-N +CH$LINK: CHEMSPIDER 176204 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1554 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.155 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 345.243 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.2424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 508446 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00dj-3920000000-e324a424dd29b03b9296 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0375 C6H5+ 1 77.0386 -13.5 + 79.0541 C6H7+ 1 79.0542 -2.19 + 80.0611 C6H8+ 1 80.0621 -12.51 + 81.0706 C6H9+ 1 81.0699 8.43 + 83.0485 C5H7O+ 1 83.0491 -8.02 + 91.053 C7H7+ 1 91.0542 -13.34 + 93.0692 C7H9+ 1 93.0699 -6.88 + 95.0489 C6H7O+ 1 95.0491 -2.09 + 95.0859 C7H11+ 1 95.0855 3.81 + 97.0643 C6H9O+ 1 97.0648 -4.94 + 99.0799 C6H11O+ 1 99.0804 -5.77 + 101.059 C5H9O2+ 1 101.0597 -7.45 + 103.0527 C8H7+ 1 103.0542 -14.57 + 105.0692 C8H9+ 1 105.0699 -6.03 + 107.0858 C8H11+ 1 107.0855 2.3 + 108.0565 C7H8O+ 1 108.057 -4.74 + 109.0638 C7H9O+ 1 109.0648 -8.96 + 109.1005 C8H13+ 1 109.1012 -6.13 + 111.0787 C7H11O+ 1 111.0804 -15.24 + 113.0982 C7H13O+ 1 113.0961 18.43 + 119.0855 C9H11+ 1 119.0855 0.08 + 121.0632 C8H9O+ 1 121.0648 -12.91 + 121.1004 C9H13+ 1 121.1012 -6.6 + 123.0805 C8H11O+ 1 123.0804 0.39 + 131.0841 C10H11+ 1 131.0855 -11.24 + 133.1007 C10H13+ 1 133.1012 -3.71 + 135.0796 C9H11O+ 1 135.0804 -6.43 + 135.1167 C10H15+ 1 135.1168 -1.19 + 137.0957 C9H13O+ 1 137.0961 -2.89 + 139.0394 C7H7O3+ 1 139.039 2.76 + 139.1092 C9H15O+ 1 139.1117 -17.96 + 143.085 C11H11+ 1 143.0855 -3.45 + 144.0933 C11H12+ 1 144.0934 -0.42 + 145.1007 C11H13+ 1 145.1012 -2.96 + 146.1054 C11H14+ 1 146.109 -24.33 + 147.0812 C10H11O+ 1 147.0804 5.24 + 147.1148 C11H15+ 1 147.1168 -13.74 + 149.0957 C10H13O+ 1 149.0961 -2.3 + 149.1303 C11H17+ 1 149.1325 -14.82 + 155.0857 C12H11+ 1 155.0855 1.24 + 157.1005 C12H13+ 1 157.1012 -4.58 + 158.1057 C12H14+ 1 158.109 -20.61 + 159.0794 C11H11O+ 1 159.0804 -6.67 + 159.1166 C12H15+ 1 159.1168 -1.17 + 161.0951 C11H13O+ 1 161.0961 -6.02 + 161.1332 C12H17+ 1 161.1325 4.51 + 162.1007 C11H14O+ 1 162.1039 -20.05 + 163.1113 C11H15O+ 1 163.1117 -2.6 + 163.1477 C12H19+ 1 163.1481 -2.68 + 165.1289 C11H17O+ 1 165.1274 8.87 + 169.1 C13H13+ 1 169.1012 -7.02 + 171.1152 C13H15+ 1 171.1168 -9.4 + 173.1312 C13H17+ 1 173.1325 -7.11 + 175.1102 C12H15O+ 1 175.1117 -8.99 + 175.1467 C13H19+ 1 175.1481 -8.21 + 176.154 C13H20+ 1 176.156 -11.02 + 177.1279 C12H17O+ 1 177.1274 2.79 + 179.1412 C12H19O+ 1 179.143 -10.11 + 181.1183 C11H17O2+ 1 181.1223 -22.01 + 182.108 C14H14+ 1 182.109 -5.34 + 183.1182 C14H15+ 1 183.1168 7.69 + 184.1242 C14H16+ 1 184.1247 -2.37 + 185.1324 C14H17+ 1 185.1325 -0.47 + 187.1094 C13H15O+ 1 187.1117 -12.29 + 187.148 C14H19+ 1 187.1481 -0.74 + 188.1524 C14H20+ 1 188.156 -18.65 + 189.127 C13H17O+ 1 189.1274 -1.99 + 189.1635 C14H21+ 1 189.1638 -1.56 + 191.0819 C15H11+ 1 191.0855 -18.79 + 191.1423 C13H19O+ 1 191.143 -3.74 + 192.1832 C14H24+ 1 192.1873 -21.06 + 193.0973 C15H13+ 1 193.1012 -20.17 + 195.1144 C15H15+ 1 195.1168 -12.45 + 196.1264 C15H16+ 1 196.1247 8.76 + 197.1322 C15H17+ 1 197.1325 -1.66 + 199.1474 C15H19+ 1 199.1481 -3.42 + 201.1231 C14H17O+ 1 201.1274 -21.17 + 201.1635 C15H21+ 1 201.1638 -1.57 + 203.141 C14H19O+ 1 203.143 -9.99 + 205.1202 C13H17O2+ 1 205.1223 -10.49 + 205.1581 C14H21O+ 1 205.1587 -2.92 + 209.1343 C16H17+ 1 209.1325 8.82 + 211.1474 C16H19+ 1 211.1481 -3.5 + 213.1275 C15H17O+ 1 213.1274 0.44 + 213.1651 C16H21+ 1 213.1638 6.26 + 214.1344 C15H18O+ 1 214.1352 -3.59 + 215.1424 C15H19O+ 1 215.143 -2.96 + 215.1802 C16H23+ 1 215.1794 3.51 + 217.1194 C14H17O2+ 1 217.1223 -13.5 + 217.1597 C15H21O+ 1 217.1587 4.68 + 217.1944 C16H25+ 1 217.1951 -2.98 + 221.1309 C17H17+ 1 221.1325 -7.08 + 223.1446 C17H19+ 1 223.1481 -15.61 + 224.1176 C16H16O+ 1 224.1196 -8.76 + 224.1543 C17H20+ 1 224.156 -7.36 + 225.1623 C17H21+ 1 225.1638 -6.35 + 226.1298 C16H18O+ 1 226.1352 -23.76 + 227.1775 C17H23+ 1 227.1794 -8.66 + 228.1465 C16H20O+ 1 228.1509 -18.94 + 228.1816 C17H24+ 1 228.1873 -24.68 + 229.16 C16H21O+ 1 229.1587 5.52 + 230.1652 C16H22O+ 1 230.1665 -5.56 + 231.1717 C16H23O+ 1 231.1743 -11.38 + 233.1552 C15H21O2+ 1 233.1536 6.77 + 235.1711 C15H23O2+ 1 235.1693 7.87 + 237.162 C18H21+ 1 237.1638 -7.35 + 238.1695 C18H22+ 1 238.1716 -8.75 + 239.1429 C17H19O+ 1 239.143 -0.75 + 239.176 C18H23+ 1 239.1794 -14.24 + 240.1877 C18H24+ 1 240.1873 1.72 + 241.1614 C17H21O+ 1 241.1587 11.41 + 241.193 C18H25+ 1 241.1951 -8.68 + 243.173 C17H23O+ 1 243.1743 -5.7 + 245.1902 C17H25O+ 1 245.19 0.86 + 249.165 C19H21+ 1 249.1638 4.71 + 251.1789 C19H23+ 1 251.1794 -2.24 + 253.1589 C18H21O+ 1 253.1587 0.81 + 253.1939 C19H25+ 1 253.1951 -4.68 + 254.1682 C18H22O+ 1 254.1665 6.45 + 255.1713 C18H23O+ 1 255.1743 -12.03 + 257.1521 C17H21O2+ 1 257.1536 -5.78 + 257.1904 C18H25O+ 1 257.19 1.46 + 259.2055 C18H27O+ 1 259.2056 -0.41 + 265.1887 C20H25+ 1 265.1951 -24.17 + 266.2003 C20H26+ 1 266.2029 -9.72 + 267.1754 C19H23O+ 1 267.1743 3.85 + 267.2096 C20H27+ 1 267.2107 -4.26 + 268.2121 C20H28+ 1 268.2186 -23.91 + 269.1887 C19H25O+ 1 269.19 -4.98 + 270.194 C19H26O+ 1 270.1978 -13.94 + 271.1657 C18H23O2+ 1 271.1693 -13.01 + 275.1645 C17H23O3+ 1 275.1642 1.03 + 283.2059 C20H27O+ 1 283.2056 0.9 + 284.1798 C19H24O2+ 1 284.1771 9.6 + 284.2126 C20H28O+ 1 284.2135 -3.12 + 285.2224 C20H29O+ 1 285.2213 3.97 + 286.2225 C20H30O+ 1 286.2291 -23.23 + 287.1954 C19H27O2+ 1 287.2006 -18.03 + 291.2122 C22H27+ 1 291.2107 5.11 + 298.1949 C20H26O2+ 1 298.1927 7.14 + 299.1955 C20H27O2+ 1 299.2006 -16.78 + 299.2312 C21H31O+ 1 299.2369 -19.31 + 303.2288 C20H31O2+ 1 303.2319 -10.03 + 309.2221 C22H29O+ 1 309.2213 2.73 + 310.2229 C22H30O+ 1 310.2291 -20.11 + 327.2334 C22H31O2+ 1 327.2319 4.75 + 345.2417 C22H33O3+ 1 345.2424 -2.04 +PK$NUM_PEAK: 147 +PK$PEAK: m/z int. rel.int. + 77.0375 324.9 7 + 79.0541 865 18 + 80.0611 284.8 6 + 81.0706 1212.1 26 + 83.0485 2129.6 46 + 91.053 329.8 7 + 93.0692 648.6 14 + 95.0489 244.1 5 + 95.0859 1488.7 32 + 97.0643 19569 424 + 99.0799 137.6 2 + 101.059 234.2 5 + 103.0527 102.2 2 + 105.0692 823 17 + 107.0858 914.5 19 + 108.0565 228 4 + 109.0638 860 18 + 109.1005 541.3 11 + 111.0787 214.3 4 + 113.0982 47.7 1 + 119.0855 1396.1 30 + 121.0632 266.8 5 + 121.1004 1312.4 28 + 123.0805 46100.3 999 + 131.0841 482.8 10 + 133.1007 1350.3 29 + 135.0796 451.1 9 + 135.1167 517.2 11 + 137.0957 2889.4 62 + 139.0394 82 1 + 139.1092 155.6 3 + 143.085 652.2 14 + 144.0933 123.2 2 + 145.1007 2330 50 + 146.1054 232.4 5 + 147.0812 292.8 6 + 147.1148 562.1 12 + 149.0957 904.9 19 + 149.1303 54 1 + 155.0857 66 1 + 157.1005 770 16 + 158.1057 100.2 2 + 159.0794 82.1 1 + 159.1166 1474 31 + 161.0951 227 4 + 161.1332 952.6 20 + 162.1007 120.1 2 + 163.1113 689 14 + 163.1477 429.5 9 + 165.1289 113.5 2 + 169.1 176.3 3 + 171.1152 889.5 19 + 173.1312 1494 32 + 175.1102 401.1 8 + 175.1467 1348.5 29 + 176.154 370.8 8 + 177.1279 763.6 16 + 179.1412 116 2 + 181.1183 204.2 4 + 182.108 50.5 1 + 183.1182 169.2 3 + 184.1242 119.8 2 + 185.1324 916.7 19 + 187.1094 106.6 2 + 187.148 807.7 17 + 188.1524 48.6 1 + 189.127 657 14 + 189.1635 327.6 7 + 191.0819 134 2 + 191.1423 639.1 13 + 192.1832 49.6 1 + 193.0973 153.3 3 + 195.1144 248.3 5 + 196.1264 85.5 1 + 197.1322 1299.6 28 + 199.1474 853.3 18 + 201.1231 105.4 2 + 201.1635 389.7 8 + 203.141 313.6 6 + 205.1202 120.3 2 + 205.1581 500.6 10 + 209.1343 195.7 4 + 211.1474 838.3 18 + 213.1275 232.5 5 + 213.1651 52.3 1 + 214.1344 412.3 8 + 215.1424 1028 22 + 215.1802 118.6 2 + 217.1194 103 2 + 217.1597 191.4 4 + 217.1944 74.8 1 + 221.1309 203.1 4 + 223.1446 345.3 7 + 224.1176 219.8 4 + 224.1543 98.8 2 + 225.1623 574.2 12 + 226.1298 177.3 3 + 227.1775 615.5 13 + 228.1465 135.8 2 + 228.1816 84.6 1 + 229.16 449.9 9 + 230.1652 92.4 2 + 231.1717 291 6 + 233.1552 159 3 + 235.1711 53.1 1 + 237.162 105.9 2 + 238.1695 122.1 2 + 239.1429 292.1 6 + 239.176 297.1 6 + 240.1877 102.3 2 + 241.1614 123.6 2 + 241.193 246.9 5 + 243.173 600.5 13 + 245.1902 420 9 + 249.165 99.2 2 + 251.1789 262.2 5 + 253.1589 255.7 5 + 253.1939 355.2 7 + 254.1682 96.3 2 + 255.1713 185.1 4 + 257.1521 1032.9 22 + 257.1904 467.1 10 + 259.2055 72.9 1 + 265.1887 147.3 3 + 266.2003 113.4 2 + 267.1754 169.4 3 + 267.2096 1892.5 41 + 268.2121 262.2 5 + 269.1887 572.2 12 + 270.194 68.1 1 + 271.1657 70.8 1 + 275.1645 722.2 15 + 283.2059 173.9 3 + 284.1798 113.5 2 + 284.2126 834.5 18 + 285.2224 1516.5 32 + 286.2225 48.1 1 + 287.1954 49 1 + 291.2122 272.9 5 + 298.1949 126.1 2 + 299.1955 252.3 5 + 299.2312 116 2 + 303.2288 170.2 3 + 309.2221 1597.7 34 + 310.2229 74.4 1 + 327.2334 1795 38 + 345.2417 4719.9 102 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100706_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100706_F638.txt new file mode 100644 index 00000000000..3f2017e9511 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100706_F638.txt @@ -0,0 +1,289 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100706_F638 +RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1007 +CH$NAME: Medroxyprogesterone +CH$NAME: 17-Hydroxy-6-methylpregn-4-ene-3,20-dione +CH$NAME: (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C22H32O3 +CH$EXACT_MASS: 344.2351 +CH$SMILES: CC1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C +CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13?,16-,17+,18+,20-,21+,22+/m1/s1 +CH$LINK: CAS 14423-24-6 +CH$LINK: PUBCHEM CID:203441 +CH$LINK: INCHIKEY FRQMUZJSZHZSGN-NJMUXRGYSA-N +CH$LINK: CHEMSPIDER 176204 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1267 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 345.2434 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.2424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 554214 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-2629000000-5eadf59edd4bca810214 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0494 C4H7O+ 1 71.0491 3.66 + 77.0382 C6H5+ 1 77.0386 -5.31 + 79.0527 C6H7+ 1 79.0542 -19.34 + 81.0321 C5H5O+ 1 81.0335 -17.16 + 83.0488 C5H7O+ 1 83.0491 -4.59 + 91.053 C7H7+ 1 91.0542 -13.25 + 93.0697 C7H9+ 1 93.0699 -1.51 + 95.0851 C7H11+ 1 95.0855 -4.63 + 97.065 C6H9O+ 1 97.0648 2.26 + 99.0792 C6H11O+ 1 99.0804 -12.4 + 105.0679 C8H9+ 1 105.0699 -18.9 + 107.0482 C7H7O+ 1 107.0491 -8.59 + 107.0852 C8H11+ 1 107.0855 -2.79 + 109.103 C8H13+ 1 109.1012 16.75 + 111.0791 C7H11O+ 1 111.0804 -12.12 + 119.086 C9H11+ 1 119.0855 3.98 + 121.1017 C9H13+ 1 121.1012 4.27 + 123.0804 C8H11O+ 1 123.0804 -0.48 + 125.0978 C8H13O+ 1 125.0961 13.37 + 129.0695 C10H9+ 1 129.0699 -2.73 + 131.0848 C10H11+ 1 131.0855 -5.39 + 133.1015 C10H13+ 1 133.1012 2.29 + 135.08 C9H11O+ 1 135.0804 -3.52 + 135.1158 C10H15+ 1 135.1168 -7.88 + 137.0959 C9H13O+ 1 137.0961 -1.18 + 143.0848 C11H11+ 1 143.0855 -5.05 + 145.1009 C11H13+ 1 145.1012 -2.25 + 147.1154 C11H15+ 1 147.1168 -9.93 + 149.0944 C10H13O+ 1 149.0961 -11.31 + 149.1325 C11H17+ 1 149.1325 0.05 + 157.0994 C12H13+ 1 157.1012 -11.34 + 159.1164 C12H15+ 1 159.1168 -2.72 + 161.0971 C11H13O+ 1 161.0961 6.06 + 161.1319 C12H17+ 1 161.1325 -3.34 + 163.1107 C11H15O+ 1 163.1117 -6.22 + 163.149 C12H19+ 1 163.1481 5.11 + 165.1266 C11H17O+ 1 165.1274 -4.74 + 169.1006 C13H13+ 1 169.1012 -3.69 + 171.1156 C13H15+ 1 171.1168 -7.39 + 173.1327 C13H17+ 1 173.1325 1.32 + 175.1121 C12H15O+ 1 175.1117 1.99 + 175.1471 C13H19+ 1 175.1481 -5.95 + 177.1279 C12H17O+ 1 177.1274 2.7 + 177.1623 C13H21+ 1 177.1638 -8.61 + 183.1184 C14H15+ 1 183.1168 8.77 + 185.1325 C14H17+ 1 185.1325 0.35 + 187.1117 C13H15O+ 1 187.1117 -0.22 + 187.146 C14H19+ 1 187.1481 -11.28 + 189.1303 C13H17O+ 1 189.1274 15.43 + 189.1633 C14H21+ 1 189.1638 -2.43 + 191.1403 C13H19O+ 1 191.143 -14.26 + 194.1636 C13H22O+ 1 194.1665 -15.07 + 195.1161 C15H15+ 1 195.1168 -3.51 + 197.1352 C15H17+ 1 197.1325 13.79 + 198.1002 C14H14O+ 1 198.1039 -18.87 + 199.1134 C14H15O+ 1 199.1117 8.47 + 199.1467 C15H19+ 1 199.1481 -7.17 + 201.1252 C14H17O+ 1 201.1274 -10.91 + 201.163 C15H21+ 1 201.1638 -3.94 + 203.1049 C13H15O2+ 1 203.1067 -8.88 + 203.1429 C14H19O+ 1 203.143 -0.7 + 203.1786 C15H23+ 1 203.1794 -4.25 + 205.1585 C14H21O+ 1 205.1587 -1.09 + 209.1324 C16H17+ 1 209.1325 -0.18 + 211.148 C16H19+ 1 211.1481 -0.62 + 213.1251 C15H17O+ 1 213.1274 -10.72 + 213.1653 C16H21+ 1 213.1638 7.22 + 214.1383 C15H18O+ 1 214.1352 14.6 + 217.1584 C15H21O+ 1 217.1587 -1.34 + 221.1337 C17H17+ 1 221.1325 5.67 + 225.1631 C17H21+ 1 225.1638 -3.16 + 226.1664 C17H22+ 1 226.1716 -22.88 + 227.1421 C16H19O+ 1 227.143 -4.05 + 227.1799 C17H23+ 1 227.1794 2.21 + 229.1588 C16H21O+ 1 229.1587 0.28 + 231.1753 C16H23O+ 1 231.1743 4.26 + 235.1463 C18H19+ 1 235.1481 -7.9 + 235.167 C15H23O2+ 1 235.1693 -9.59 + 237.1659 C18H21+ 1 237.1638 9.04 + 239.1425 C17H19O+ 1 239.143 -2.4 + 239.1788 C18H23+ 1 239.1794 -2.56 + 240.148 C17H20O+ 1 240.1509 -11.84 + 240.1828 C18H24+ 1 240.1873 -18.35 + 241.1584 C17H21O+ 1 241.1587 -1.33 + 241.1941 C18H25+ 1 241.1951 -4.24 + 243.1719 C17H23O+ 1 243.1743 -10.03 + 245.19 C17H25O+ 1 245.19 0.15 + 246.1922 C17H26O+ 1 246.1978 -22.9 + 247.1666 C16H23O2+ 1 247.1693 -10.67 + 248.1366 C15H20O3+ 1 248.1407 -16.41 + 249.1598 C19H21+ 1 249.1638 -15.8 + 251.1781 C19H23+ 1 251.1794 -5.31 + 253.1966 C19H25+ 1 253.1951 6.07 + 254.1932 C15H26O3+ 1 254.1876 22 + 255.1724 C18H23O+ 1 255.1743 -7.7 + 257.1555 C17H21O2+ 1 257.1536 7.2 + 257.1851 C18H25O+ 1 257.19 -19.01 + 259.2055 C18H27O+ 1 259.2056 -0.69 + 262.1911 C17H26O2+ 1 262.1927 -6.16 + 265.1972 C20H25+ 1 265.1951 8.06 + 266.2008 C20H26+ 1 266.2029 -7.81 + 267.1715 C19H23O+ 1 267.1743 -10.71 + 267.2114 C20H27+ 1 267.2107 2.65 + 268.2149 C20H28+ 1 268.2186 -13.72 + 269.1902 C19H25O+ 1 269.19 0.7 + 271.2 C19H27O+ 1 271.2056 -20.72 + 273.1836 C18H25O2+ 1 273.1849 -4.65 + 275.1649 C17H23O3+ 1 275.1642 2.63 + 281.2209 C21H29+ 1 281.2264 -19.39 + 283.2072 C20H27O+ 1 283.2056 5.34 + 284.2155 C20H28O+ 1 284.2135 7 + 285.2215 C20H29O+ 1 285.2213 0.63 + 286.2263 C20H30O+ 1 286.2291 -9.73 + 287.2008 C19H27O2+ 1 287.2006 0.96 + 291.2089 C22H27+ 1 291.2107 -6.15 + 297.2197 C21H29O+ 1 297.2213 -5.36 + 299.2385 C21H31O+ 1 299.2369 5.11 + 309.2203 C22H29O+ 1 309.2213 -3.16 + 327.2319 C22H31O2+ 1 327.2319 0.25 + 328.2383 C22H32O2+ 1 328.2397 -4.28 + 345.2433 C22H33O3+ 1 345.2424 2.64 +PK$NUM_PEAK: 121 +PK$PEAK: m/z int. rel.int. + 71.0494 257.8 4 + 77.0382 310.1 5 + 79.0527 299.6 5 + 81.0321 80 1 + 83.0488 1300.4 23 + 91.053 94.9 1 + 93.0697 313.6 5 + 95.0851 756.6 13 + 97.065 12250.9 220 + 99.0792 76.2 1 + 105.0679 434.2 7 + 107.0482 161.6 2 + 107.0852 654 11 + 109.103 402.4 7 + 111.0791 114 2 + 119.086 695.8 12 + 121.1017 139 2 + 123.0804 27638.2 498 + 125.0978 143.4 2 + 129.0695 309.6 5 + 131.0848 130.3 2 + 133.1015 743 13 + 135.08 324.5 5 + 135.1158 466.9 8 + 137.0959 1609.5 29 + 143.0848 367 6 + 145.1009 422.5 7 + 147.1154 559.4 10 + 149.0944 274.5 4 + 149.1325 148.4 2 + 157.0994 277.9 5 + 159.1164 417.4 7 + 161.0971 231.2 4 + 161.1319 437.2 7 + 163.1107 662.3 11 + 163.149 90.2 1 + 165.1266 180.6 3 + 169.1006 189 3 + 171.1156 348.5 6 + 173.1327 633.6 11 + 175.1121 550 9 + 175.1471 336.3 6 + 177.1279 861 15 + 177.1623 148 2 + 183.1184 325.4 5 + 185.1325 367.6 6 + 187.1117 278.6 5 + 187.146 293.6 5 + 189.1303 440.3 7 + 189.1633 223.4 4 + 191.1403 172.2 3 + 194.1636 114.8 2 + 195.1161 131.3 2 + 197.1352 532 9 + 198.1002 91.3 1 + 199.1134 82.2 1 + 199.1467 535.5 9 + 201.1252 235.9 4 + 201.163 192.3 3 + 203.1049 151.1 2 + 203.1429 761.1 13 + 203.1786 211 3 + 205.1585 713.4 12 + 209.1324 186.1 3 + 211.148 521.9 9 + 213.1251 144.5 2 + 213.1653 243.1 4 + 214.1383 65.7 1 + 217.1584 542.9 9 + 221.1337 71.1 1 + 225.1631 169.2 3 + 226.1664 93.1 1 + 227.1421 353.3 6 + 227.1799 439.2 7 + 229.1588 189.1 3 + 231.1753 237 4 + 235.1463 209.8 3 + 235.167 165.7 2 + 237.1659 141.3 2 + 239.1425 327.2 5 + 239.1788 192.4 3 + 240.148 72.3 1 + 240.1828 89.3 1 + 241.1584 127.7 2 + 241.1941 63.5 1 + 243.1719 189.6 3 + 245.19 353.8 6 + 246.1922 199.6 3 + 247.1666 107.1 1 + 248.1366 75.1 1 + 249.1598 110 1 + 251.1781 250.6 4 + 253.1966 89.6 1 + 254.1932 90.6 1 + 255.1724 146.2 2 + 257.1555 911.5 16 + 257.1851 243 4 + 259.2055 184 3 + 262.1911 89.6 1 + 265.1972 83.1 1 + 266.2008 231.2 4 + 267.1715 111.5 2 + 267.2114 2096.9 37 + 268.2149 207.6 3 + 269.1902 450.7 8 + 271.2 257.3 4 + 273.1836 253.7 4 + 275.1649 1654.9 29 + 281.2209 145.6 2 + 283.2072 105.6 1 + 284.2155 302.2 5 + 285.2215 2272.8 40 + 286.2263 120.5 2 + 287.2008 190.3 3 + 291.2089 590.4 10 + 297.2197 123.8 2 + 299.2385 195.7 3 + 309.2203 1659.5 29 + 327.2319 4243.6 76 + 328.2383 167.3 3 + 345.2433 55389.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100706_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100706_FB57.txt new file mode 100644 index 00000000000..2433ad4e678 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100706_FB57.txt @@ -0,0 +1,265 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100706_FB57 +RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1007 +CH$NAME: Medroxyprogesterone +CH$NAME: 17-Hydroxy-6-methylpregn-4-ene-3,20-dione +CH$NAME: (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C22H32O3 +CH$EXACT_MASS: 344.2351 +CH$SMILES: CC1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C +CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13?,16-,17+,18+,20-,21+,22+/m1/s1 +CH$LINK: CAS 14423-24-6 +CH$LINK: PUBCHEM CID:203441 +CH$LINK: INCHIKEY FRQMUZJSZHZSGN-NJMUXRGYSA-N +CH$LINK: CHEMSPIDER 176204 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1316 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.156 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 345.2432 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.2424 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 325569 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00dj-5900000000-fad9b748c60cbcd251c4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0381 C6H5+ 1 77.0386 -6.49 + 79.0541 C6H7+ 1 79.0542 -1.71 + 80.062 C6H8+ 1 80.0621 -0.69 + 81.0339 C5H5O+ 1 81.0335 4.58 + 81.0698 C6H9+ 1 81.0699 -0.82 + 82.0397 C5H6O+ 1 82.0413 -20.18 + 83.0486 C5H7O+ 1 83.0491 -6.95 + 83.0857 C6H11+ 1 83.0855 2.04 + 91.0541 C7H7+ 1 91.0542 -1.39 + 93.0701 C7H9+ 1 93.0699 2.11 + 95.0489 C6H7O+ 1 95.0491 -2.44 + 95.0852 C7H11+ 1 95.0855 -3.08 + 97.0645 C6H9O+ 1 97.0648 -2.95 + 103.0545 C8H7+ 1 103.0542 2.37 + 105.0692 C8H9+ 1 105.0699 -6.77 + 107.0478 C7H7O+ 1 107.0491 -12.35 + 107.0844 C8H11+ 1 107.0855 -10.16 + 108.0569 C7H8O+ 1 108.057 -0.64 + 109.0642 C7H9O+ 1 109.0648 -5.08 + 109.1012 C8H13+ 1 109.1012 0.53 + 110.0701 C7H10O+ 1 110.0726 -22.85 + 111.0797 C7H11O+ 1 111.0804 -6.39 + 117.0691 C9H9+ 1 117.0699 -7.03 + 119.085 C9H11+ 1 119.0855 -4.01 + 120.0943 C9H12+ 1 120.0934 7.65 + 121.0648 C8H9O+ 1 121.0648 0.4 + 121.1 C9H13+ 1 121.1012 -9.92 + 123.0805 C8H11O+ 1 123.0804 0.44 + 125.0577 C7H9O2+ 1 125.0597 -15.95 + 128.0602 C10H8+ 1 128.0621 -14.43 + 129.0682 C10H9+ 1 129.0699 -12.8 + 131.0859 C10H11+ 1 131.0855 2.65 + 133.1005 C10H13+ 1 133.1012 -4.73 + 134.1059 C10H14+ 1 134.109 -22.88 + 135.0797 C9H11O+ 1 135.0804 -5.46 + 135.1156 C10H15+ 1 135.1168 -9.21 + 137.0954 C9H13O+ 1 137.0961 -5.34 + 140.0624 C11H8+ 1 140.0621 2.49 + 141.0694 C11H9+ 1 141.0699 -3.38 + 142.0768 C11H10+ 1 142.0777 -6.3 + 143.0852 C11H11+ 1 143.0855 -2.42 + 144.0906 C11H12+ 1 144.0934 -19.31 + 145.0651 C10H9O+ 1 145.0648 2.43 + 145.1009 C11H13+ 1 145.1012 -1.85 + 147.0797 C10H11O+ 1 147.0804 -4.98 + 147.1175 C11H15+ 1 147.1168 4.59 + 149.0957 C10H13O+ 1 149.0961 -2.31 + 151.11 C10H15O+ 1 151.1117 -11.71 + 153.0702 C12H9+ 1 153.0699 2.36 + 153.0913 C9H13O2+ 1 153.091 2.16 + 154.0778 C12H10+ 1 154.0777 0.84 + 155.0861 C12H11+ 1 155.0855 3.78 + 156.0921 C12H12+ 1 156.0934 -8.21 + 157.1018 C12H13+ 1 157.1012 3.69 + 158.1082 C12H14+ 1 158.109 -5 + 159.1152 C12H15+ 1 159.1168 -10.37 + 160.09 C11H12O+ 1 160.0883 10.66 + 160.1252 C12H16+ 1 160.1247 3.32 + 161.0955 C11H13O+ 1 161.0961 -3.7 + 163.1122 C11H15O+ 1 163.1117 2.75 + 163.1471 C12H19+ 1 163.1481 -6.09 + 166.0748 C13H10+ 1 166.0777 -17.18 + 167.0858 C13H11+ 1 167.0855 1.39 + 168.0921 C13H12+ 1 168.0934 -7.67 + 169.099 C13H13+ 1 169.1012 -12.97 + 171.1143 C13H15+ 1 171.1168 -14.52 + 173.1324 C13H17+ 1 173.1325 -0.48 + 175.1483 C13H19+ 1 175.1481 1 + 177.1277 C12H17O+ 1 177.1274 1.85 + 180.0926 C14H12+ 1 180.0934 -4.26 + 181.0969 C14H13+ 1 181.1012 -23.5 + 182.107 C14H14+ 1 182.109 -11.2 + 183.1161 C14H15+ 1 183.1168 -3.92 + 185.1309 C14H17+ 1 185.1325 -8.28 + 187.1472 C14H19+ 1 187.1481 -4.79 + 188.0809 C12H12O2+ 1 188.0832 -12.23 + 189.1609 C14H21+ 1 189.1638 -15.46 + 193.1004 C15H13+ 1 193.1012 -4.14 + 195.1181 C15H15+ 1 195.1168 6.39 + 196.1234 C15H16+ 1 196.1247 -6.15 + 197.1299 C15H17+ 1 197.1325 -12.95 + 199.1446 C15H19+ 1 199.1481 -17.74 + 200.1217 C14H16O+ 1 200.1196 10.42 + 202.0747 C16H10+ 1 202.0777 -14.97 + 205.1211 C13H17O2+ 1 205.1223 -5.8 + 208.1251 C16H16+ 1 208.1247 2.01 + 211.147 C16H19+ 1 211.1481 -5.55 + 212.1189 C15H16O+ 1 212.1196 -3.3 + 213.1266 C15H17O+ 1 213.1274 -3.93 + 213.161 C16H21+ 1 213.1638 -13 + 214.1343 C15H18O+ 1 214.1352 -4.25 + 219.1221 C17H15+ 1 219.1168 23.9 + 220.1252 C17H16+ 1 220.1247 2.63 + 221.1343 C17H17+ 1 221.1325 8.47 + 223.1452 C17H19+ 1 223.1481 -13.27 + 224.1577 C17H20+ 1 224.156 7.84 + 225.1628 C17H21+ 1 225.1638 -4.38 + 229.1563 C16H21O+ 1 229.1587 -10.5 + 235.1504 C18H19+ 1 235.1481 9.57 + 237.1609 C18H21+ 1 237.1638 -12.03 + 239.1396 C17H19O+ 1 239.143 -14.35 + 241.1945 C18H25+ 1 241.1951 -2.24 + 251.1781 C19H23+ 1 251.1794 -5.4 + 255.179 C18H23O+ 1 255.1743 18.4 + 261.1664 C20H21+ 1 261.1638 9.95 + 265.1945 C20H25+ 1 265.1951 -2.14 + 266.204 C20H26+ 1 266.2029 4.12 + 269.1878 C19H25O+ 1 269.19 -8.16 + 294.1936 C21H26O+ 1 294.1978 -14.48 +PK$NUM_PEAK: 109 +PK$PEAK: m/z int. rel.int. + 77.0381 2163.9 97 + 79.0541 2324.3 104 + 80.062 67.1 3 + 81.0339 458 20 + 81.0698 1416.5 63 + 82.0397 265.1 11 + 83.0486 1913.1 85 + 83.0857 141.4 6 + 91.0541 2829.6 126 + 93.0701 2476.5 111 + 95.0489 1192.6 53 + 95.0852 3680 165 + 97.0645 14264 639 + 103.0545 206.2 9 + 105.0692 1726.5 77 + 107.0478 214.4 9 + 107.0844 646 28 + 108.0569 450.6 20 + 109.0642 760.7 34 + 109.1012 302.4 13 + 110.0701 59.4 2 + 111.0797 141.1 6 + 117.0691 607.6 27 + 119.085 1796 80 + 120.0943 98 4 + 121.0648 450.2 20 + 121.1 797.9 35 + 123.0805 22271.9 999 + 125.0577 98.4 4 + 128.0602 420.9 18 + 129.0682 263.6 11 + 131.0859 1204 54 + 133.1005 1120.6 50 + 134.1059 46.3 2 + 135.0797 306.1 13 + 135.1156 573.5 25 + 137.0954 1993.4 89 + 140.0624 97.4 4 + 141.0694 112 5 + 142.0768 696.5 31 + 143.0852 1083.3 48 + 144.0906 596.3 26 + 145.0651 179.6 8 + 145.1009 1173.5 52 + 147.0797 395.9 17 + 147.1175 764.2 34 + 149.0957 278.2 12 + 151.11 318.9 14 + 153.0702 33.8 1 + 153.0913 73 3 + 154.0778 40.2 1 + 155.0861 476.4 21 + 156.0921 280.7 12 + 157.1018 1111.7 49 + 158.1082 73.9 3 + 159.1152 390.1 17 + 160.09 129 5 + 160.1252 374.1 16 + 161.0955 478.7 21 + 163.1122 256.1 11 + 163.1471 75.3 3 + 166.0748 91.4 4 + 167.0858 218.6 9 + 168.0921 286.7 12 + 169.099 263.6 11 + 171.1143 565.8 25 + 173.1324 931.1 41 + 175.1483 190.5 8 + 177.1277 54.2 2 + 180.0926 121.5 5 + 181.0969 289.9 13 + 182.107 336.4 15 + 183.1161 544.6 24 + 185.1309 582.6 26 + 187.1472 92 4 + 188.0809 138.2 6 + 189.1609 70.3 3 + 193.1004 202.1 9 + 195.1181 426 19 + 196.1234 38.8 1 + 197.1299 363.7 16 + 199.1446 167.6 7 + 200.1217 22.5 1 + 202.0747 65.1 2 + 205.1211 116.8 5 + 208.1251 114 5 + 211.147 126.2 5 + 212.1189 23.1 1 + 213.1266 393.2 17 + 213.161 345.6 15 + 214.1343 985.1 44 + 219.1221 64 2 + 220.1252 132.1 5 + 221.1343 142.2 6 + 223.1452 153.6 6 + 224.1577 104.4 4 + 225.1628 282.1 12 + 229.1563 129.1 5 + 235.1504 105.7 4 + 237.1609 71.3 3 + 239.1396 185.5 8 + 241.1945 82.6 3 + 251.1781 465.4 20 + 255.179 41.3 1 + 261.1664 141.3 6 + 265.1945 47.1 2 + 266.204 47.9 2 + 269.1878 102.2 4 + 294.1936 71.8 3 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100717_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100717_9EE2.txt new file mode 100644 index 00000000000..215ade0fb61 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100717_9EE2.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100717_9EE2 +RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1007 +CH$NAME: Medroxyprogesterone +CH$NAME: 17-Hydroxy-6-methylpregn-4-ene-3,20-dione +CH$NAME: (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C22H32O3 +CH$EXACT_MASS: 344.2351 +CH$SMILES: CC1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C +CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13?,16-,17+,18+,20-,21+,22+/m1/s1 +CH$LINK: CAS 14423-24-6 +CH$LINK: PUBCHEM CID:203441 +CH$LINK: INCHIKEY FRQMUZJSZHZSGN-NJMUXRGYSA-N +CH$LINK: CHEMSPIDER 176204 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 95-369 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.241 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 345.2436 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.2244 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5892 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014i-1009000000-ca0d6dfb1a43a93f76e4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0867 C7H11+ 1 95.0855 11.9 + 367.2244 C22H32NaO3+ 1 367.2244 0.12 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 95.0867 207.4 202 + 367.2244 1022.7 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100727_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100727_9C9C.txt new file mode 100644 index 00000000000..a2761f93e16 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100727_9C9C.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100727_9C9C +RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1007 +CH$NAME: Medroxyprogesterone +CH$NAME: 17-Hydroxy-6-methylpregn-4-ene-3,20-dione +CH$NAME: (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C22H32O3 +CH$EXACT_MASS: 344.2351 +CH$SMILES: CC1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C +CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13?,16-,17+,18+,20-,21+,22+/m1/s1 +CH$LINK: CAS 14423-24-6 +CH$LINK: PUBCHEM CID:203441 +CH$LINK: INCHIKEY FRQMUZJSZHZSGN-NJMUXRGYSA-N +CH$LINK: CHEMSPIDER 176204 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 107-1626 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.192 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 223.0281 +MS$FOCUSED_ION: PRECURSOR_M/Z 343.2279 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10998 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0490000000-eab7459c604b0a2f2d85 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0643 C8H9O- 1 121.0659 -12.75 + 147.0796 C10H11O- 1 147.0815 -13.52 + 201.0901 C13H13O2- 1 201.0921 -9.87 + 201.1296 C14H17O- 1 201.1285 5.46 + 227.1416 C16H19O- 1 227.1441 -11.18 + 235.0546 C19H7- 1 235.0553 -2.94 + 271.2121 C19H27O- 1 271.2067 19.68 + 297.1834 C20H25O2- 1 297.186 -8.71 + 299.2007 C20H27O2- 1 299.2017 -3.23 + 309.1519 C20H21O3- 1 309.1496 7.26 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 121.0643 194.1 615 + 147.0796 204.5 649 + 201.0901 138 437 + 201.1296 77.2 244 + 227.1416 31.1 98 + 235.0546 53 168 + 271.2121 81.3 258 + 297.1834 314.8 999 + 299.2007 53.7 170 + 309.1519 27 85 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100727_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100727_9CB7.txt new file mode 100644 index 00000000000..0a2d7b8f03b --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100727_9CB7.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100727_9CB7 +RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1007 +CH$NAME: Medroxyprogesterone +CH$NAME: 17-Hydroxy-6-methylpregn-4-ene-3,20-dione +CH$NAME: (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C22H32O3 +CH$EXACT_MASS: 344.2351 +CH$SMILES: CC1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C +CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13?,16-,17+,18+,20-,21+,22+/m1/s1 +CH$LINK: CAS 14423-24-6 +CH$LINK: PUBCHEM CID:203441 +CH$LINK: INCHIKEY FRQMUZJSZHZSGN-NJMUXRGYSA-N +CH$LINK: CHEMSPIDER 176204 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 186-1697 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.192 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 223.0282 +MS$FOCUSED_ION: PRECURSOR_M/Z 343.2279 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22622 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0005-0069000000-05f3a5370bc7a435b0ab +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 255.1724 C18H23O- 1 255.1754 -11.77 + 283.9957 C21O2- 1 283.9904 18.87 + 299.2011 C20H27O2- 1 299.2017 -1.71 + 301.2157 C20H29O2- 1 301.2173 -5.43 + 315.1017 C21H15O3- 1 315.1027 -3.16 + 315.231 C21H31O2- 1 315.233 -6.19 + 325.2151 C22H29O2- 1 325.2173 -6.82 + 343.2267 C22H31O3- 1 343.2279 -3.34 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 255.1724 61.4 37 + 283.9957 105.3 64 + 299.2011 1638 999 + 301.2157 165.2 100 + 315.1017 59.6 36 + 315.231 378.7 230 + 325.2151 608.4 371 + 343.2267 1494.4 911 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100727_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100727_B8BB.txt new file mode 100644 index 00000000000..10beedab871 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100727_B8BB.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100727_B8BB +RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1007 +CH$NAME: Medroxyprogesterone +CH$NAME: 17-Hydroxy-6-methylpregn-4-ene-3,20-dione +CH$NAME: (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C22H32O3 +CH$EXACT_MASS: 344.2351 +CH$SMILES: CC1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C +CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13?,16-,17+,18+,20-,21+,22+/m1/s1 +CH$LINK: CAS 14423-24-6 +CH$LINK: PUBCHEM CID:203441 +CH$LINK: INCHIKEY FRQMUZJSZHZSGN-NJMUXRGYSA-N +CH$LINK: CHEMSPIDER 176204 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 83-1658 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.186 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 223.0281 +MS$FOCUSED_ION: PRECURSOR_M/Z 343.2279 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 23848 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0095000000-e2991e8c03039b7377a9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0511 C5H7O- 1 83.0502 10.62 + 217.158 C15H21O- 1 217.1598 -8.06 + 243.1753 C17H23O- 1 243.1754 -0.45 + 271.2093 C19H27O- 1 271.2067 9.26 + 299.2024 C20H27O2- 1 299.2017 2.39 + 313.2136 C21H29O2- 1 313.2173 -11.71 + 315.2305 C21H31O2- 1 315.233 -7.75 + 317.019 C22H5O3- 1 317.0244 -17.15 + 325.216 C22H29O2- 1 325.2173 -4.01 + 326.2214 C22H30O2- 1 326.2251 -11.56 + 343.2276 C22H31O3- 1 343.2279 -0.65 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 83.0511 37.1 20 + 217.158 57.6 31 + 243.1753 196.8 107 + 271.2093 117 63 + 299.2024 1835.6 999 + 313.2136 90.7 49 + 315.2305 446.6 243 + 317.019 21.8 11 + 325.216 429.2 233 + 326.2214 325.8 177 + 343.2276 103 56 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100731_187B.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100731_187B.txt new file mode 100644 index 00000000000..0754ba7f0b1 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100731_187B.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100731_187B +RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1007 +CH$NAME: Medroxyprogesterone +CH$NAME: 17-Hydroxy-6-methylpregn-4-ene-3,20-dione +CH$NAME: (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C22H32O3 +CH$EXACT_MASS: 344.2351 +CH$SMILES: CC1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C +CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13?,16-,17+,18+,20-,21+,22+/m1/s1 +CH$LINK: CAS 14423-24-6 +CH$LINK: PUBCHEM CID:203441 +CH$LINK: INCHIKEY FRQMUZJSZHZSGN-NJMUXRGYSA-N +CH$LINK: CHEMSPIDER 176204 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1647 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.169 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 403.249 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8211 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0493000000-d08c3c5badc572669da3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 131.0695 C6H11O3- 1 131.0714 -14.22 + 299.1976 C20H27O2- 1 299.2017 -13.52 + 328.1651 C20H24O4- 1 328.168 -8.73 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 131.0695 42 475 + 299.1976 88.3 999 + 328.1651 30.1 340 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100732_3B51.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100732_3B51.txt new file mode 100644 index 00000000000..92a339a52e5 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100732_3B51.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100732_3B51 +RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1007 +CH$NAME: Medroxyprogesterone +CH$NAME: 17-Hydroxy-6-methylpregn-4-ene-3,20-dione +CH$NAME: (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C22H32O3 +CH$EXACT_MASS: 344.2351 +CH$SMILES: CC1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C +CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13?,16-,17+,18+,20-,21+,22+/m1/s1 +CH$LINK: CAS 14423-24-6 +CH$LINK: PUBCHEM CID:203441 +CH$LINK: INCHIKEY FRQMUZJSZHZSGN-NJMUXRGYSA-N +CH$LINK: CHEMSPIDER 176204 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 74-1643 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.164 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 403.249 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11779 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0006-0129000000-4c2684dafc075e70e0a0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 145.2366 C4H33O4- 1 145.2384 -12.82 + 179.0543 C13H7O- 1 179.0502 22.59 + 261.2488 C15H33O3- 1 261.2435 20.19 + 270.1497 C14H22O5- 1 270.1473 8.99 + 294.1467 C16H22O5- 2 294.1473 -1.97 + 297.2552 C22H33- 1 297.2588 -12.07 + 308.1627 C17H24O5- 2 308.1629 -0.79 + 328.1418 C23H20O2- 1 328.1469 -15.36 + 343.2245 C22H31O3- 1 343.2279 -9.68 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 145.2366 45.1 95 + 179.0543 48.7 102 + 261.2488 27.6 58 + 270.1497 52.2 109 + 294.1467 33.3 70 + 297.2552 38.8 81 + 308.1627 22.1 46 + 328.1418 73.5 154 + 343.2245 473.8 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100732_D0B8.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100732_D0B8.txt new file mode 100644 index 00000000000..3f8f96c5d08 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100732_D0B8.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100732_D0B8 +RECORD_TITLE: Medroxyprogesterone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1007 +CH$NAME: Medroxyprogesterone +CH$NAME: 17-Hydroxy-6-methylpregn-4-ene-3,20-dione +CH$NAME: (8R,9S,10R,13S,14S,17R)-17-acetyl-17-hydroxy-6,10,13-trimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C22H32O3 +CH$EXACT_MASS: 344.2351 +CH$SMILES: CC1C[C@@H]2[C@H](CC[C@]3([C@H]2CC[C@@]3(C(=O)C)O)C)[C@@]4(C1=CC(=O)CC4)C +CH$IUPAC: InChI=1S/C22H32O3/c1-13-11-16-17(20(3)8-5-15(24)12-19(13)20)6-9-21(4)18(16)7-10-22(21,25)14(2)23/h12-13,16-18,25H,5-11H2,1-4H3/t13?,16-,17+,18+,20-,21+,22+/m1/s1 +CH$LINK: CAS 14423-24-6 +CH$LINK: PUBCHEM CID:203441 +CH$LINK: INCHIKEY FRQMUZJSZHZSGN-NJMUXRGYSA-N +CH$LINK: CHEMSPIDER 176204 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1684 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.163 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 403.249 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8711 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-01r6-0097000000-2146c4500ea25dc2d47a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 226.0225 C13H6O4- 1 226.0272 -20.78 + 262.047 C20H6O- 1 262.0424 17.63 + 343.2215 C22H31O3- 1 343.2279 -18.55 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 226.0225 35.6 548 + 262.047 37.8 582 + 343.2215 64.9 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100807_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100807_EF88.txt new file mode 100644 index 00000000000..95b0d1345ca --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100807_EF88.txt @@ -0,0 +1,253 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100807_EF88 +RECORD_TITLE: Aldosterone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1008 +CH$NAME: Aldosterone +CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.1937 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O +CH$IUPAC: InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 +CH$LINK: CAS 52-39-1 +CH$LINK: CHEBI 27584 +CH$LINK: KEGG C01780 +CH$LINK: LIPIDMAPS LMST02030026 +CH$LINK: PUBCHEM CID:5839 +CH$LINK: INCHIKEY PQSUYGKTWSAVDQ-ZVIOFETBSA-N +CH$LINK: CHEMSPIDER 5633 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-363 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.184 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 338.3425 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 78812 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-02bg-1696000000-0006bd7c2a5fa46a87c2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0539 C6H7+ 1 79.0542 -4.42 + 81.069 C6H9+ 1 81.0699 -11.43 + 83.0479 C5H7O+ 1 83.0491 -14.55 + 91.0536 C7H7+ 1 91.0542 -6.6 + 93.0714 C7H9+ 1 93.0699 16.04 + 101.0577 C5H9O2+ 1 101.0597 -19.44 + 105.0321 C7H5O+ 1 105.0335 -12.79 + 105.0692 C8H9+ 1 105.0699 -6.86 + 107.0465 C7H7O+ 1 107.0491 -24.31 + 109.0642 C7H9O+ 1 109.0648 -5.69 + 111.0795 C7H11O+ 1 111.0804 -8.77 + 118.1216 C3H18O4+ 1 118.12 13.97 + 121.0643 C8H9O+ 1 121.0648 -4.42 + 121.0991 C9H13+ 1 121.1012 -17.53 + 123.0798 C8H11O+ 1 123.0804 -4.91 + 129.0158 C5H5O4+ 1 129.0182 -18.83 + 131.0843 C10H11+ 1 131.0855 -9.1 + 135.0773 C9H11O+ 1 135.0804 -23.2 + 143.0847 C11H11+ 1 143.0855 -5.72 + 145.1017 C11H13+ 1 145.1012 3.41 + 155.0833 C12H11+ 1 155.0855 -14.55 + 157.1008 C12H13+ 1 157.1012 -2.25 + 161.0949 C11H13O+ 1 161.0961 -7.39 + 163.112 C11H15O+ 1 163.1117 1.87 + 169.099 C13H13+ 1 169.1012 -12.7 + 171.0796 C12H11O+ 1 171.0804 -4.66 + 171.117 C13H15+ 1 171.1168 0.82 + 173.13 C13H17+ 1 173.1325 -14.17 + 175.1094 C12H15O+ 1 175.1117 -13.17 + 177.1247 C12H17O+ 1 177.1274 -15.23 + 179.0857 C14H11+ 1 179.0855 0.83 + 181.1008 C14H13+ 1 181.1012 -1.89 + 183.1142 C14H15+ 1 183.1168 -14.59 + 185.0953 C13H13O+ 1 185.0961 -4.51 + 185.1327 C14H17+ 1 185.1325 1.13 + 187.1091 C13H15O+ 1 187.1117 -14.08 + 189.0903 C12H13O2+ 1 189.091 -3.55 + 189.1288 C13H17O+ 1 189.1274 7.27 + 193.0998 C15H13+ 1 193.1012 -7.17 + 194.0723 C14H10O+ 1 194.0726 -1.53 + 197.1309 C15H17+ 1 197.1325 -8.23 + 199.1081 C14H15O+ 1 199.1117 -18.08 + 201.091 C13H13O2+ 1 201.091 -0.13 + 203.1037 C13H15O2+ 1 203.1067 -14.59 + 207.1177 C16H15+ 2 207.1168 4.17 + 208.1212 C16H16+ 1 208.1247 -16.41 + 209.1332 C16H17+ 2 209.1325 3.67 + 215.1054 C14H15O2+ 1 215.1067 -5.93 + 221.1293 C17H17+ 1 221.1325 -14.23 + 222.1022 C16H14O+ 1 222.1039 -7.52 + 222.1421 C17H18+ 2 222.1403 7.99 + 223.1479 C17H19+ 1 223.1481 -1.13 + 225.1297 C16H17O+ 1 225.1274 10.43 + 227.139 C16H19O+ 1 227.143 -17.64 + 229.1205 C15H17O2+ 1 229.1223 -7.98 + 229.1621 C16H21O+ 1 229.1587 14.7 + 232.0738 C13H12O4+ 1 232.073 3.32 + 233.1281 C18H17+ 1 233.1325 -18.72 + 235.1461 C18H19+ 1 235.1481 -8.83 + 237.1255 C17H17O+ 1 237.1274 -7.89 + 239.1394 C17H19O+ 1 239.143 -15.19 + 239.1809 C18H23+ 2 239.1794 6.2 + 240.153 C17H20O+ 1 240.1509 8.72 + 241.1603 C17H21O+ 1 241.1587 6.76 + 241.1963 C18H25+ 2 241.1951 5.21 + 241.2184 C15H29O2+ 1 241.2162 8.91 + 242.1248 C16H18O2+ 1 242.1301 -22.1 + 248.1192 C18H16O+ 1 248.1196 -1.46 + 251.1437 C18H19O+ 1 251.143 2.58 + 253.1578 C18H21O+ 1 253.1587 -3.41 + 254.1643 C18H22O+ 1 254.1665 -8.78 + 255.1716 C18H23O+ 1 255.1743 -10.8 + 256.1806 C18H24O+ 1 256.1822 -6.12 + 257.1885 C18H25O+ 1 257.19 -5.85 + 261.1627 C20H21+ 1 261.1638 -4 + 263.141 C19H19O+ 1 263.143 -7.68 + 265.1622 C19H21O+ 1 265.1587 13.2 + 267.1547 C15H23O4+ 1 267.1591 -16.55 + 270.1633 C18H22O2+ 1 270.1614 6.96 + 277.1626 C20H21O+ 1 277.1587 14.09 + 279.1338 C19H19O2+ 1 279.138 -14.73 + 279.1738 C20H23O+ 1 279.1743 -1.89 + 281.1518 C19H21O2+ 1 281.1536 -6.31 + 283.1319 C18H19O3+ 1 283.1329 -3.46 + 283.1663 C19H23O2+ 1 283.1693 -10.31 + 285.1514 C18H21O3+ 1 285.1485 10.22 + 290.1642 C21H22O+ 1 290.1665 -8.01 + 292.1461 C20H20O2+ 1 292.1458 1.22 + 295.1652 C20H23O2+ 1 295.1693 -13.63 + 297.1844 C20H25O2+ 1 297.1849 -1.71 + 298.189 C20H26O2+ 1 298.1927 -12.35 + 299.1627 C19H23O3+ 1 299.1642 -4.93 + 300.1688 C19H24O3+ 1 300.172 -10.5 + 301.1754 C19H25O3+ 1 301.1798 -14.64 + 307.1663 C21H23O2+ 1 307.1693 -9.68 + 308.0131 C20H4O4+ 1 308.0104 8.59 + 313.1782 C20H25O3+ 1 313.1798 -5.2 + 315.1976 C20H27O3+ 1 315.1955 6.67 + 325.1806 C21H25O3+ 1 325.1798 2.54 + 326.1836 C21H26O3+ 1 326.1876 -12.44 + 343.1905 C21H27O4+ 1 343.1904 0.34 + 361.2011 C21H29O5+ 1 361.201 0.38 +PK$NUM_PEAK: 102 +PK$PEAK: m/z int. rel.int. + 79.0539 140.6 68 + 81.069 120.9 58 + 83.0479 86.7 42 + 91.0536 387.1 188 + 93.0714 259.9 126 + 101.0577 55.1 26 + 105.0321 258.8 125 + 105.0692 185.9 90 + 107.0465 112 54 + 109.0642 280.6 136 + 111.0795 216.1 104 + 118.1216 94.5 45 + 121.0643 260.3 126 + 121.0991 114.6 55 + 123.0798 117.1 56 + 129.0158 331.9 161 + 131.0843 394.3 191 + 135.0773 83.8 40 + 143.0847 169 82 + 145.1017 309.7 150 + 155.0833 320.4 155 + 157.1008 218.6 106 + 161.0949 67.6 32 + 163.112 110.3 53 + 169.099 226.2 109 + 171.0796 67.7 32 + 171.117 264.3 128 + 173.13 35.5 17 + 175.1094 202.4 98 + 177.1247 44.9 21 + 179.0857 37.3 18 + 181.1008 92.7 45 + 183.1142 240 116 + 185.0953 65.2 31 + 185.1327 237.2 115 + 187.1091 41.4 20 + 189.0903 167.6 81 + 189.1288 115.3 56 + 193.0998 69.1 33 + 194.0723 99.5 48 + 197.1309 229.2 111 + 199.1081 268.1 130 + 201.091 161 78 + 203.1037 73.5 35 + 207.1177 593.3 288 + 208.1212 84.2 40 + 209.1332 422.3 205 + 215.1054 79.1 38 + 221.1293 42.3 20 + 222.1022 165.8 80 + 222.1421 36.4 17 + 223.1479 408.3 198 + 225.1297 22 10 + 227.139 369.1 179 + 229.1205 185.4 90 + 229.1621 75.9 36 + 232.0738 88.7 43 + 233.1281 53.2 25 + 235.1461 174.7 84 + 237.1255 81.2 39 + 239.1394 208.5 101 + 239.1809 140.4 68 + 240.153 227.4 110 + 241.1603 267.1 129 + 241.1963 111.6 54 + 241.2184 29.4 14 + 242.1248 37.4 18 + 248.1192 163.3 79 + 251.1437 104.3 50 + 253.1578 541.1 262 + 254.1643 109.9 53 + 255.1716 235 114 + 256.1806 63.1 30 + 257.1885 42 20 + 261.1627 196.2 95 + 263.141 481.8 234 + 265.1622 96.3 46 + 267.1547 203 98 + 270.1633 80.5 39 + 277.1626 85.1 41 + 279.1338 67.8 32 + 279.1738 347.1 168 + 281.1518 100 48 + 283.1319 44.3 21 + 283.1663 63 30 + 285.1514 90 43 + 290.1642 77.2 37 + 292.1461 59.3 28 + 295.1652 46.7 22 + 297.1844 668.1 324 + 298.189 146 70 + 299.1627 512.8 249 + 300.1688 172.6 83 + 301.1754 87.7 42 + 307.1663 92.6 45 + 308.0131 31.2 15 + 313.1782 148.6 72 + 315.1976 1457.9 708 + 325.1806 1203.1 584 + 326.1836 156.1 75 + 343.1905 2056.2 999 + 361.2011 829.1 402 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100807_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100807_F638.txt new file mode 100644 index 00000000000..19491c1df61 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100807_F638.txt @@ -0,0 +1,177 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100807_F638 +RECORD_TITLE: Aldosterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1008 +CH$NAME: Aldosterone +CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.1937 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O +CH$IUPAC: InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 +CH$LINK: CAS 52-39-1 +CH$LINK: CHEBI 27584 +CH$LINK: KEGG C01780 +CH$LINK: LIPIDMAPS LMST02030026 +CH$LINK: PUBCHEM CID:5839 +CH$LINK: INCHIKEY PQSUYGKTWSAVDQ-ZVIOFETBSA-N +CH$LINK: CHEMSPIDER 5633 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 92-415 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.183 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 338.3428 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 78643 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03dl-0129000000-fe7c849f76dce0a4dd4c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0652 C6H9O+ 1 97.0648 4.09 + 99.0809 C6H11O+ 1 99.0804 4.32 + 109.0651 C7H9O+ 1 109.0648 2.78 + 115.0522 C9H7+ 1 115.0542 -17.4 + 123.0779 C8H11O+ 1 123.0804 -20.28 + 141.0673 C11H9+ 1 141.0699 -18.23 + 145.1015 C11H13+ 1 145.1012 1.95 + 147.081 C10H11O+ 1 147.0804 3.8 + 149.0955 C10H13O+ 1 149.0961 -3.94 + 155.0854 C12H11+ 1 155.0855 -0.51 + 157.0993 C12H13+ 1 157.1012 -11.98 + 159.0814 C11H11O+ 1 159.0804 5.76 + 159.1177 C12H15+ 1 159.1168 5.2 + 169.0652 C12H9O+ 1 169.0648 2.34 + 171.115 C13H15+ 1 171.1168 -10.63 + 173.0983 C12H13O+ 1 173.0961 12.89 + 175.1106 C12H15O+ 1 175.1117 -6.78 + 179.0856 C14H11+ 1 179.0855 0.49 + 189.1261 C13H17O+ 1 189.1274 -6.98 + 193.0845 C11H13O3+ 1 193.0859 -7.21 + 193.1033 C15H13+ 2 193.1012 11.07 + 195.1146 C15H15+ 1 195.1168 -11.2 + 197.1342 C15H17+ 2 197.1325 8.63 + 197.153 C12H21O2+ 1 197.1536 -2.91 + 203.1055 C13H15O2+ 1 203.1067 -5.59 + 219.1218 C10H19O5+ 2 219.1227 -3.98 + 223.1074 C16H15O+ 1 223.1117 -19.43 + 223.1507 C17H19+ 2 223.1481 11.61 + 229.1185 C15H17O2+ 1 229.1223 -16.79 + 229.1558 C16H21O+ 1 229.1587 -12.41 + 233.1349 C18H17+ 2 233.1325 10.36 + 237.1285 C17H17O+ 1 237.1274 4.66 + 239.144 C17H19O+ 1 239.143 3.97 + 239.178 C18H23+ 1 239.1794 -5.77 + 241.1554 C17H21O+ 1 241.1587 -13.76 + 246.1364 C19H18+ 1 246.1403 -15.77 + 250.0824 C13H14O5+ 2 250.0836 -4.86 + 251.1823 C19H23+ 2 251.1794 11.29 + 253.1578 C18H21O+ 1 253.1587 -3.62 + 255.1758 C18H23O+ 1 255.1743 5.71 + 256.1207 C20H16+ 1 256.1247 -15.42 + 257.1536 C17H21O2+ 1 257.1536 -0.08 + 257.1906 C18H25O+ 1 257.19 2.25 + 267.1739 C19H23O+ 1 267.1743 -1.78 + 279.1744 C20H23O+ 1 279.1743 0.13 + 281.1468 C19H21O2+ 1 281.1536 -24.08 + 284.1741 C19H24O2+ 1 284.1771 -10.63 + 285.1823 C19H25O2+ 1 285.1849 -9.22 + 289.1603 C21H21O+ 1 289.1587 5.58 + 297.1851 C20H25O2+ 1 297.1849 0.79 + 298.1847 C16H26O5+ 1 298.1775 24.19 + 299.1647 C19H23O3+ 1 299.1642 1.92 + 300.1661 C19H24O3+ 1 300.172 -19.78 + 301.1764 C19H25O3+ 1 301.1798 -11.41 + 307.1701 C21H23O2+ 1 307.1693 2.73 + 313.1747 C20H25O3+ 1 313.1798 -16.21 + 314.183 C20H26O3+ 1 314.1876 -14.68 + 315.1967 C20H27O3+ 1 315.1955 3.79 + 316.196 C20H28O3+ 1 316.2033 -23.12 + 325.179 C21H25O3+ 1 325.1798 -2.62 + 326.1799 C21H26O3+ 1 326.1876 -23.64 + 343.1896 C21H27O4+ 1 343.1904 -2.31 + 344.1954 C21H28O4+ 1 344.1982 -8.25 + 361.2015 C21H29O5+ 1 361.201 1.43 +PK$NUM_PEAK: 64 +PK$PEAK: m/z int. rel.int. + 97.0652 106.8 18 + 99.0809 72.2 12 + 109.0651 219.2 38 + 115.0522 92.2 16 + 123.0779 146.8 25 + 141.0673 77.1 13 + 145.1015 312.1 55 + 147.081 243 42 + 149.0955 228.9 40 + 155.0854 64.1 11 + 157.0993 191.4 33 + 159.0814 19.6 3 + 159.1177 89.4 15 + 169.0652 98.7 17 + 171.115 83 14 + 173.0983 50.4 8 + 175.1106 128.8 22 + 179.0856 44 7 + 189.1261 33 5 + 193.0845 118.4 20 + 193.1033 67.5 11 + 195.1146 156.4 27 + 197.1342 59.3 10 + 197.153 21.1 3 + 203.1055 73.7 12 + 219.1218 163.8 28 + 223.1074 71.4 12 + 223.1507 49.7 8 + 229.1185 70.5 12 + 229.1558 93.3 16 + 233.1349 28.1 4 + 237.1285 160.3 28 + 239.144 163.3 28 + 239.178 73.3 12 + 241.1554 174.4 30 + 246.1364 122 21 + 250.0824 89.8 15 + 251.1823 65.3 11 + 253.1578 71 12 + 255.1758 181.9 32 + 256.1207 43.8 7 + 257.1536 67.4 11 + 257.1906 96.8 17 + 267.1739 209.2 36 + 279.1744 436.1 76 + 281.1468 134 23 + 284.1741 176.3 31 + 285.1823 94 16 + 289.1603 183.3 32 + 297.1851 203.4 35 + 298.1847 45.6 8 + 299.1647 500.5 88 + 300.1661 133.5 23 + 301.1764 143.3 25 + 307.1701 141 24 + 313.1747 55.6 9 + 314.183 259.1 45 + 315.1967 915.5 161 + 316.196 65.1 11 + 325.179 759.2 133 + 326.1799 192 33 + 343.1896 3678.6 648 + 344.1954 532.5 93 + 361.2015 5664.3 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100807_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100807_FB57.txt new file mode 100644 index 00000000000..1f5656a0fd2 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100807_FB57.txt @@ -0,0 +1,241 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100807_FB57 +RECORD_TITLE: Aldosterone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1008 +CH$NAME: Aldosterone +CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.1937 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O +CH$IUPAC: InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 +CH$LINK: CAS 52-39-1 +CH$LINK: CHEBI 27584 +CH$LINK: KEGG C01780 +CH$LINK: LIPIDMAPS LMST02030026 +CH$LINK: PUBCHEM CID:5839 +CH$LINK: INCHIKEY PQSUYGKTWSAVDQ-ZVIOFETBSA-N +CH$LINK: CHEMSPIDER 5633 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-319 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.183 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 338.343 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 61271 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-054p-2930000000-99736a409a2d55a69da8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0391 C6H5+ 1 77.0386 6.2 + 79.0531 C6H7+ 1 79.0542 -14.33 + 83.0488 C5H7O+ 1 83.0491 -4.5 + 87.0427 C4H7O2+ 1 87.0441 -15.9 + 91.0539 C7H7+ 1 91.0542 -4.03 + 93.0706 C7H9+ 1 93.0699 8.24 + 95.0851 C7H11+ 1 95.0855 -4.44 + 97.0638 C6H9O+ 1 97.0648 -10.63 + 101.0578 C5H9O2+ 1 101.0597 -19.11 + 105.0701 C8H9+ 1 105.0699 2.59 + 107.0837 C8H11+ 1 107.0855 -16.76 + 109.0647 C7H9O+ 1 109.0648 -1.13 + 110.0704 C7H10O+ 1 110.0726 -20.31 + 115.0551 C9H7+ 1 115.0542 7.21 + 117.0692 C9H9+ 1 117.0699 -5.36 + 119.0853 C9H11+ 1 119.0855 -1.66 + 121.0653 C8H9O+ 1 121.0648 4.55 + 127.0545 C10H7+ 1 127.0542 2.05 + 128.0611 C10H8+ 1 128.0621 -7.41 + 129.0681 C10H9+ 1 129.0699 -13.4 + 131.0858 C10H11+ 1 131.0855 2.19 + 133.0639 C9H9O+ 1 133.0648 -6.53 + 141.0694 C11H9+ 1 141.0699 -3.29 + 142.0754 C11H10+ 1 142.0777 -16.37 + 143.0859 C11H11+ 1 143.0855 2.43 + 145.1025 C11H13+ 1 145.1012 9.35 + 147.0791 C10H11O+ 1 147.0804 -9.39 + 153.069 C12H9+ 1 153.0699 -6.02 + 155.0864 C12H11+ 1 155.0855 5.42 + 158.0723 C11H10O+ 1 158.0726 -2.11 + 159.0805 C11H11O+ 1 159.0804 0.14 + 159.1145 C12H15+ 1 159.1168 -14.87 + 161.0966 C11H13O+ 1 161.0961 3.12 + 163.077 C10H11O2+ 1 163.0754 10 + 163.1122 C11H15O+ 1 163.1117 2.65 + 165.0722 C13H9+ 2 165.0699 14.09 + 167.0853 C13H11+ 1 167.0855 -1.14 + 168.0922 C13H12+ 1 168.0934 -6.95 + 169.0976 C13H13+ 1 169.1012 -21.01 + 171.0786 C12H11O+ 1 171.0804 -10.47 + 171.116 C13H15+ 1 171.1168 -4.56 + 173.131 C13H17+ 1 173.1325 -8.26 + 178.0791 C14H10+ 1 178.0777 7.69 + 180.0918 C14H12+ 1 180.0934 -8.54 + 181.1031 C14H13+ 2 181.1012 10.67 + 182.1095 C14H14+ 1 182.109 2.73 + 183.0767 C13H11O+ 1 183.0804 -20.22 + 183.1165 C14H15+ 1 183.1168 -1.71 + 185.1333 C14H17+ 1 185.1325 4.67 + 192.091 C15H12+ 1 192.0934 -12.46 + 193.102 C15H13+ 1 193.1012 4.2 + 195.0782 C14H11O+ 1 195.0804 -11.4 + 195.1174 C15H15+ 1 195.1168 3.17 + 196.1246 C15H16+ 1 196.1247 -0.18 + 198.1365 C15H18+ 1 198.1403 -19.36 + 199.1123 C14H15O+ 1 199.1117 2.79 + 204.0896 C16H12+ 1 204.0934 -18.34 + 205.0966 C16H13+ 1 205.1012 -22.43 + 207.1128 C16H15+ 1 207.1168 -19.27 + 209.1295 C16H17+ 1 209.1325 -14.4 + 211.1505 C16H19+ 2 211.1481 11.47 + 212.1164 C15H16O+ 1 212.1196 -15.12 + 213.1242 C15H17O+ 1 213.1274 -15.16 + 215.0812 C17H11+ 1 215.0855 -20.06 + 215.1417 C15H19O+ 1 215.143 -6.41 + 218.1055 C17H14+ 1 218.109 -16.22 + 219.1119 C17H15+ 1 219.1168 -22.5 + 223.113 C16H15O+ 1 223.1117 5.62 + 223.1487 C17H19+ 2 223.1481 2.66 + 224.1203 C16H16O+ 1 224.1196 3.11 + 225.1304 C16H17O+ 1 225.1274 13.23 + 226.1325 C16H18O+ 1 226.1352 -12.06 + 227.1096 C15H15O2+ 1 227.1067 13.18 + 227.1413 C16H19O+ 1 227.143 -7.71 + 227.1755 C17H23+ 1 227.1794 -17.21 + 228.0959 C18H12+ 2 228.0934 11.11 + 229.1557 C16H21O+ 1 229.1587 -12.94 + 234.1013 C17H14O+ 1 234.1039 -11.01 + 235.1475 C18H19+ 1 235.1481 -2.52 + 239.1467 C17H19O+ 1 239.143 15.41 + 240.15 C17H20O+ 1 240.1509 -3.55 + 241.1205 C16H17O2+ 1 241.1223 -7.32 + 241.1579 C17H21O+ 1 241.1587 -3.41 + 250.0975 C17H14O2+ 1 250.0988 -5.3 + 251.1445 C18H19O+ 1 251.143 5.97 + 253.1592 C18H21O+ 1 253.1587 2.11 + 254.1622 C18H22O+ 1 254.1665 -16.93 + 257.1516 C17H21O2+ 1 257.1536 -7.78 + 266.1655 C19H22O+ 1 266.1665 -3.77 + 269.1566 C18H21O2+ 1 269.1536 11.04 + 274.1315 C20H18O+ 1 274.1352 -13.69 + 279.1736 C20H23O+ 1 279.1743 -2.6 + 285.1838 C19H25O2+ 1 285.1849 -3.74 + 299.1627 C19H23O3+ 1 299.1642 -4.76 + 301.1756 C19H25O3+ 1 301.1798 -13.99 + 315.1909 C20H27O3+ 1 315.1955 -14.38 +PK$NUM_PEAK: 96 +PK$PEAK: m/z int. rel.int. + 77.0391 162.8 157 + 79.0531 101.5 98 + 83.0488 355.1 343 + 87.0427 28.5 27 + 91.0539 984.5 952 + 93.0706 184.1 178 + 95.0851 175.1 169 + 97.0638 1033 999 + 101.0578 36.7 35 + 105.0701 371.9 359 + 107.0837 179.5 173 + 109.0647 606.2 586 + 110.0704 92 88 + 115.0551 181.9 175 + 117.0692 372.4 360 + 119.0853 31.1 30 + 121.0653 682 659 + 127.0545 188.2 182 + 128.0611 452.3 437 + 129.0681 536 518 + 131.0858 434.4 420 + 133.0639 58.2 56 + 141.0694 376 363 + 142.0754 208.4 201 + 143.0859 783.6 757 + 145.1025 540.4 522 + 147.0791 291.4 281 + 153.069 36.7 35 + 155.0864 434.2 419 + 158.0723 202.1 195 + 159.0805 56 54 + 159.1145 168.6 163 + 161.0966 237.4 229 + 163.077 73.2 70 + 163.1122 272.8 263 + 165.0722 65.3 63 + 167.0853 98.7 95 + 168.0922 165 159 + 169.0976 70.8 68 + 171.0786 236.5 228 + 171.116 123.2 119 + 173.131 42.7 41 + 178.0791 197.1 190 + 180.0918 175.9 170 + 181.1031 118.7 114 + 182.1095 239.8 231 + 183.0767 76.1 73 + 183.1165 223.3 215 + 185.1333 44.3 42 + 192.091 384 371 + 193.102 273.9 264 + 195.0782 121.8 117 + 195.1174 166.9 161 + 196.1246 134.3 129 + 198.1365 103.9 100 + 199.1123 210.2 203 + 204.0896 54 52 + 205.0966 120.8 116 + 207.1128 306.9 296 + 209.1295 136.7 132 + 211.1505 47 45 + 212.1164 109.8 106 + 213.1242 273.3 264 + 215.0812 68.1 65 + 215.1417 37.2 35 + 218.1055 155.2 150 + 219.1119 38 36 + 223.113 348 336 + 223.1487 152.1 147 + 224.1203 60.2 58 + 225.1304 186.7 180 + 226.1325 139.8 135 + 227.1096 73.3 70 + 227.1413 51.6 49 + 227.1755 41.4 40 + 228.0959 105.1 101 + 229.1557 132.8 128 + 234.1013 60 58 + 235.1475 50.5 48 + 239.1467 71.8 69 + 240.15 163.1 157 + 241.1205 169.1 163 + 241.1579 99.1 95 + 250.0975 113.7 109 + 251.1445 135.6 131 + 253.1592 111.9 108 + 254.1622 83.2 80 + 257.1516 85.6 82 + 266.1655 22.5 21 + 269.1566 50.4 48 + 274.1315 113.4 109 + 279.1736 76.2 73 + 285.1838 231.6 224 + 299.1627 50 48 + 301.1756 59.4 57 + 315.1909 61.6 59 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100826_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100826_9C9C.txt new file mode 100644 index 00000000000..27bd04a80d3 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100826_9C9C.txt @@ -0,0 +1,157 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100826_9C9C +RECORD_TITLE: Aldosterone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1008 +CH$NAME: Aldosterone +CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.1937 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O +CH$IUPAC: InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 +CH$LINK: CAS 52-39-1 +CH$LINK: CHEBI 27584 +CH$LINK: KEGG C01780 +CH$LINK: LIPIDMAPS LMST02030026 +CH$LINK: PUBCHEM CID:5839 +CH$LINK: INCHIKEY PQSUYGKTWSAVDQ-ZVIOFETBSA-N +CH$LINK: CHEMSPIDER 5633 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1686 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.167 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 223.0283 +MS$FOCUSED_ION: PRECURSOR_M/Z 359.1864 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 53713 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00dr-0940000000-0aa03890489ebf9b81f3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0718 C7H9- 1 93.071 9.19 + 93.1128 CH17O4- 1 93.1132 -4.36 + 95.0516 C6H7O- 1 95.0502 14.4 + 97.0638 C6H9O- 1 97.0659 -21.57 + 99.0439 C5H7O2- 1 99.0452 -12.61 + 107.05 C7H7O- 1 107.0502 -2.02 + 123.0801 C8H11O- 1 123.0815 -11.8 + 125.0597 C7H9O2- 1 125.0608 -9.08 + 135.0812 C9H11O- 1 135.0815 -2.26 + 137.0977 C9H13O- 1 137.0972 3.39 + 145.0668 C10H9O- 1 145.0659 6.54 + 161.0958 C11H13O- 1 161.0972 -8.75 + 161.1417 C5H21O5- 1 161.1394 14.14 + 163.1098 C11H15O- 1 163.1128 -18.53 + 173.06 C11H9O2- 1 173.0608 -4.69 + 173.0962 C12H13O- 1 173.0972 -5.82 + 174.0679 C11H10O2- 1 174.0686 -4.45 + 175.0772 C11H11O2- 1 175.0765 4.3 + 187.1114 C13H15O- 1 187.1128 -7.73 + 188.1165 C13H16O- 1 188.1207 -21.95 + 189.088 C12H13O2- 1 189.0921 -21.96 + 189.1295 C13H17O- 1 189.1285 5.44 + 201.126 C14H17O- 1 201.1285 -12.46 + 210.0998 C15H14O- 1 210.105 -24.83 + 211.1076 C15H15O- 1 211.1128 -24.6 + 217.1639 C15H21O- 1 217.1598 18.73 + 219.0828 C16H11O- 1 219.0815 5.92 + 220.1371 C10H20O5- 1 220.1316 24.7 + 221.1537 C14H21O2- 1 221.1547 -4.33 + 227.1434 C16H19O- 1 227.1441 -3.33 + 229.1586 C16H21O- 1 229.1598 -5.19 + 239.1413 C17H19O- 1 239.1441 -11.89 + 245.1567 C16H21O2- 1 245.1547 8.02 + 253.1546 C18H21O- 1 253.1598 -20.48 + 255.1367 C17H19O2- 1 255.1391 -9.31 + 255.1769 C18H23O- 1 255.1754 5.62 + 256.1426 C17H20O2- 1 256.1469 -16.72 + 257.1499 C17H21O2- 1 257.1547 -18.73 + 258.1585 C17H22O2- 1 258.1625 -15.56 + 259.1691 C17H23O2- 1 259.1704 -4.74 + 263.1448 C19H19O- 1 263.1441 2.38 + 264.142 C15H20O4- 1 264.1367 20.01 + 267.1399 C18H19O2- 1 267.1391 3 + 268.1446 C18H20O2- 1 268.1469 -8.52 + 269.1533 C18H21O2- 1 269.1547 -5.27 + 271.1655 C18H23O2- 1 271.1704 -17.9 + 283.1655 C19H23O2- 1 283.1704 -17.22 + 285.1842 C19H25O2- 1 285.186 -6.37 + 286.1619 C18H22O3- 1 286.1574 15.46 + 287.1665 C18H23O3- 1 287.1653 4.28 + 301.1794 C19H25O3- 1 301.1809 -5.05 + 312.1667 C20H24O3- 1 312.1731 -20.43 + 317.1681 C19H25O4- 1 317.1758 -24.35 + 322.1188 C20H18O4- 1 322.1211 -7.12 +PK$NUM_PEAK: 54 +PK$PEAK: m/z int. rel.int. + 93.0718 258.4 268 + 93.1128 20 20 + 95.0516 123.1 127 + 97.0638 32.7 33 + 99.0439 74.4 77 + 107.05 98.2 102 + 123.0801 934.3 971 + 125.0597 140.7 146 + 135.0812 744.4 773 + 137.0977 211.2 219 + 145.0668 165.5 171 + 161.0958 165.9 172 + 161.1417 25.7 26 + 163.1098 164.7 171 + 173.06 666.1 692 + 173.0962 203.2 211 + 174.0679 961.1 999 + 175.0772 235.8 245 + 187.1114 296.2 307 + 188.1165 110.4 114 + 189.088 247.5 257 + 189.1295 115.2 119 + 201.126 114.9 119 + 210.0998 81.4 84 + 211.1076 50.1 52 + 217.1639 16 16 + 219.0828 137 142 + 220.1371 22.5 23 + 221.1537 46.7 48 + 227.1434 361.8 376 + 229.1586 171.6 178 + 239.1413 69.8 72 + 245.1567 137 142 + 253.1546 252.9 262 + 255.1367 64.2 66 + 255.1769 180.1 187 + 256.1426 235.1 244 + 257.1499 81.9 85 + 258.1585 20.2 20 + 259.1691 112.1 116 + 263.1448 43.5 45 + 264.142 152.2 158 + 267.1399 37.1 38 + 268.1446 17.4 18 + 269.1533 84.8 88 + 271.1655 64 66 + 283.1655 62.6 65 + 285.1842 87.9 91 + 286.1619 126 131 + 287.1665 101.2 105 + 301.1794 60 62 + 312.1667 66.9 69 + 317.1681 60.8 63 + 322.1188 75.2 78 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100826_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100826_9CB7.txt new file mode 100644 index 00000000000..6d4b4217789 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100826_9CB7.txt @@ -0,0 +1,165 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100826_9CB7 +RECORD_TITLE: Aldosterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1008 +CH$NAME: Aldosterone +CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.1937 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O +CH$IUPAC: InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 +CH$LINK: CAS 52-39-1 +CH$LINK: CHEBI 27584 +CH$LINK: KEGG C01780 +CH$LINK: LIPIDMAPS LMST02030026 +CH$LINK: PUBCHEM CID:5839 +CH$LINK: INCHIKEY PQSUYGKTWSAVDQ-ZVIOFETBSA-N +CH$LINK: CHEMSPIDER 5633 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1693 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.170 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 223.0289 +MS$FOCUSED_ION: PRECURSOR_M/Z 359.1864 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 263670 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-053r-0239000000-3b345fcc1edb1877ac34 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 123.0822 C8H11O- 1 123.0815 5.43 + 137.0955 C9H13O- 1 137.0972 -12.28 + 138.0878 C5H14O4- 1 138.0898 -14.09 + 161.0964 C11H13O- 1 161.0972 -4.86 + 161.1298 C12H17- 1 161.1336 -23.47 + 174.0655 C11H10O2- 1 174.0686 -17.72 + 175.0724 C11H11O2- 1 175.0765 -23.17 + 187.1135 C13H15O- 1 187.1128 3.75 + 187.1517 C14H19- 2 187.1492 13.18 + 187.9925 C13O2- 1 187.9904 11.25 + 189.0924 C12H13O2- 1 189.0921 1.62 + 203.1429 C14H19O- 1 203.1441 -6.23 + 214.1338 C15H18O- 1 214.1363 -11.6 + 221.1572 C14H21O2- 1 221.1547 11.41 + 236.1062 C13H16O4- 1 236.1054 3.24 + 241.1594 C17H21O- 1 241.1598 -1.6 + 252.1529 C18H20O- 1 252.152 3.52 + 253.1578 C18H21O- 1 253.1598 -8.04 + 255.177 C18H23O- 1 255.1754 5.98 + 256.1433 C17H20O2- 1 256.1469 -14 + 256.1785 C18H24O- 1 256.1833 -18.69 + 257.1543 C17H21O2- 1 257.1547 -1.45 + 259.1721 C17H23O2- 1 259.1704 6.83 + 264.1494 C19H20O- 1 264.152 -9.68 + 267.1381 C18H19O2- 1 267.1391 -3.44 + 267.1771 C19H23O- 1 267.1754 6.09 + 268.1506 C18H20O2- 1 268.1469 13.84 + 269.1555 C18H21O2- 1 269.1547 3.01 + 270.1621 C18H22O2- 1 270.1625 -1.63 + 271.1718 C18H23O2- 1 271.1704 5.28 + 272.1737 C18H24O2- 1 272.1782 -16.62 + 273.1851 C18H25O2- 1 273.186 -3.17 + 279.1742 C20H23O- 1 279.1754 -4.6 + 281.1529 C19H21O2- 1 281.1547 -6.27 + 282.1643 C19H22O2- 1 282.1625 6.37 + 283.1706 C19H23O2- 1 283.1704 0.73 + 285.1864 C19H25O2- 1 285.186 1.44 + 286.1896 C19H26O2- 1 286.1938 -14.63 + 287.1658 C18H23O3- 1 287.1653 1.81 + 287.1977 C19H27O2- 1 287.2017 -13.75 + 288.1702 C18H24O3- 1 288.1731 -10.15 + 295.1699 C20H23O2- 1 295.1704 -1.37 + 297.1846 C20H25O2- 1 297.186 -4.71 + 298.1609 C19H22O3- 1 298.1574 11.48 + 298.1887 C20H26O2- 1 298.1938 -17.23 + 299.1637 C19H23O3- 1 299.1653 -5.4 + 300.0364 C19H8O4- 1 300.0428 -21.25 + 301.1816 C19H25O3- 1 301.1809 2.22 + 303.1977 C19H27O3- 1 303.1966 3.86 + 311.0745 C21H11O3- 1 311.0714 10.06 + 313.182 C20H25O3- 1 313.1809 3.47 + 315.1974 C20H27O3- 1 315.1966 2.74 + 329.0846 C21H13O4- 1 329.0819 8.11 + 329.1766 C20H25O4- 1 329.1758 2.47 + 330.1773 C20H26O4- 1 330.1837 -19.35 + 331.192 C20H27O4- 1 331.1915 1.42 + 341.1768 C21H25O4- 1 341.1758 2.75 + 359.1866 C21H27O5- 1 359.1864 0.53 +PK$NUM_PEAK: 58 +PK$PEAK: m/z int. rel.int. + 123.0822 983.6 60 + 137.0955 130 8 + 138.0878 64.4 3 + 161.0964 269.8 16 + 161.1298 22.1 1 + 174.0655 96.8 5 + 175.0724 65.4 4 + 187.1135 101.2 6 + 187.1517 30 1 + 187.9925 99.1 6 + 189.0924 6874.5 424 + 203.1429 43.2 2 + 214.1338 110.1 6 + 221.1572 206.6 12 + 236.1062 156.1 9 + 241.1594 68.1 4 + 252.1529 110.8 6 + 253.1578 228.3 14 + 255.177 1208.5 74 + 256.1433 131.4 8 + 256.1785 113 6 + 257.1543 92.1 5 + 259.1721 210.3 12 + 264.1494 213 13 + 267.1381 66 4 + 267.1771 169.9 10 + 268.1506 54 3 + 269.1555 964.7 59 + 270.1621 64.5 3 + 271.1718 1917.5 118 + 272.1737 123.3 7 + 273.1851 75.2 4 + 279.1742 239 14 + 281.1529 114.5 7 + 282.1643 65.3 4 + 283.1706 175.4 10 + 285.1864 818.4 50 + 286.1896 160 9 + 287.1658 1209.4 74 + 287.1977 399 24 + 288.1702 118.1 7 + 295.1699 79.2 4 + 297.1846 1445.5 89 + 298.1609 74 4 + 298.1887 290.7 17 + 299.1637 39.5 2 + 300.0364 87.1 5 + 301.1816 749.2 46 + 303.1977 108.1 6 + 311.0745 40.5 2 + 313.182 1298.6 80 + 315.1974 1882.5 116 + 329.0846 46.2 2 + 329.1766 143.3 8 + 330.1773 43.8 2 + 331.192 16194.2 999 + 341.1768 192.9 11 + 359.1866 8675.9 535 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100826_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100826_B8BB.txt new file mode 100644 index 00000000000..46de70b8223 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100826_B8BB.txt @@ -0,0 +1,207 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100826_B8BB +RECORD_TITLE: Aldosterone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1008 +CH$NAME: Aldosterone +CH$NAME: (8S,9S,10R,11S,13R,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-13-carbaldehyde +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.1937 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C=O)O +CH$IUPAC: InChI=1S/C21H28O5/c1-20-7-6-13(24)8-12(20)2-3-14-15-4-5-16(18(26)10-22)21(15,11-23)9-17(25)19(14)20/h8,11,14-17,19,22,25H,2-7,9-10H2,1H3/t14-,15-,16+,17-,19+,20-,21+/m0/s1 +CH$LINK: CAS 52-39-1 +CH$LINK: CHEBI 27584 +CH$LINK: KEGG C01780 +CH$LINK: LIPIDMAPS LMST02030026 +CH$LINK: PUBCHEM CID:5839 +CH$LINK: INCHIKEY PQSUYGKTWSAVDQ-ZVIOFETBSA-N +CH$LINK: CHEMSPIDER 5633 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1684 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.167 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 223.0293 +MS$FOCUSED_ION: PRECURSOR_M/Z 359.1864 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 166425 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0080-0594000000-4e085df8f58cebc00310 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0279 C3H5O2- 1 73.0295 -22.42 + 105.0695 C8H9- 1 105.071 -13.85 + 109.0667 C7H9O- 1 109.0659 7.82 + 123.0813 C8H11O- 1 123.0815 -1.77 + 135.0803 C9H11O- 1 135.0815 -9.18 + 137.0946 C9H13O- 1 137.0972 -18.67 + 144.0913 C11H12- 1 144.0944 -21.6 + 149.0955 C10H13O- 1 149.0972 -11.3 + 151.0777 C9H11O2- 1 151.0765 8.19 + 159.079 C11H11O- 1 159.0815 -15.99 + 161.0971 C11H13O- 1 161.0972 -0.49 + 163.0744 C10H11O2- 1 163.0765 -12.51 + 163.1142 C11H15O- 1 163.1128 8.27 + 173.063 C11H9O2- 1 173.0608 12.68 + 173.0966 C12H13O- 1 173.0972 -3.51 + 174.0689 C11H10O2- 1 174.0686 1.77 + 176.0827 C11H12O2- 1 176.0843 -8.98 + 186.1501 C7H22O5- 1 186.1473 15.4 + 189.0924 C12H13O2- 1 189.0921 1.32 + 190.0963 C12H14O2- 1 190.0999 -18.85 + 201.1303 C14H17O- 1 201.1285 9.1 + 203.1422 C14H19O- 1 203.1441 -9.77 + 207.1008 C12H15O3- 1 207.1027 -9.12 + 225.1276 C16H17O- 1 225.1285 -3.9 + 227.1416 C16H19O- 1 227.1441 -11.27 + 241.1251 C16H17O2- 1 241.1234 7.1 + 243.1377 C16H19O2- 1 243.1391 -5.55 + 247.1756 C16H23O2- 1 247.1704 21.12 + 251.1434 C18H19O- 1 251.1441 -2.83 + 252.1509 C18H20O- 1 252.152 -4.06 + 253.1616 C18H21O- 1 253.1598 7.25 + 254.1627 C18H22O- 1 254.1676 -19.2 + 255.1769 C18H23O- 1 255.1754 5.79 + 256.1477 C17H20O2- 1 256.1469 3.24 + 257.1551 C17H21O2- 1 257.1547 1.67 + 257.1857 C18H25O- 1 257.1911 -20.94 + 258.1563 C17H22O2- 1 258.1625 -24.13 + 258.1932 C18H26O- 1 258.1989 -22.23 + 264.1504 C19H20O- 1 264.152 -5.73 + 268.1446 C18H20O2- 1 268.1469 -8.35 + 269.1541 C18H21O2- 1 269.1547 -2.41 + 270.158 C18H22O2- 1 270.1625 -16.67 + 271.17 C18H23O2- 1 271.1704 -1.36 + 272.1729 C18H24O2- 1 272.1782 -19.31 + 273.1856 C18H25O2- 1 273.186 -1.52 + 275.2017 C18H27O2- 1 275.2017 0.29 + 277.1553 C20H21O- 1 277.1598 -16.22 + 279.1396 C19H19O2- 1 279.1391 2.11 + 279.176 C20H23O- 1 279.1754 1.91 + 280.1449 C19H20O2- 1 280.1469 -6.97 + 280.1794 C20H24O- 1 280.1833 -13.87 + 283.1695 C19H23O2- 1 283.1704 -3.01 + 284.1738 C19H24O2- 1 284.1782 -15.46 + 285.1865 C19H25O2- 1 285.186 1.67 + 286.1908 C19H26O2- 1 286.1938 -10.64 + 287.1646 C18H23O3- 1 287.1653 -2.46 + 287.1992 C19H27O2- 1 287.2017 -8.55 + 295.1665 C20H23O2- 1 295.1704 -13.12 + 296.1393 C19H20O3- 1 296.1418 -8.46 + 296.1728 C20H24O2- 1 296.1782 -18.24 + 297.152 C19H21O3- 1 297.1496 8.01 + 297.1839 C20H25O2- 1 297.186 -7.01 + 298.158 C19H22O3- 1 298.1574 2 + 298.1931 C20H26O2- 1 298.1938 -2.55 + 299.1623 C19H23O3- 1 299.1653 -9.82 + 301.1822 C19H25O3- 1 301.1809 4.32 + 303.1936 C19H27O3- 1 303.1966 -9.84 + 311.1585 C20H23O3- 1 311.1653 -21.62 + 311.2049 C21H27O2- 1 311.2017 10.33 + 313.1799 C20H25O3- 1 313.1809 -3.4 + 314.1837 C20H26O3- 1 314.1887 -16.14 + 315.1975 C20H27O3- 1 315.1966 2.86 + 316.1685 C19H24O4- 1 316.168 1.66 + 323.1658 C21H23O3- 1 323.1653 1.7 + 324.1661 C21H24O3- 1 324.1731 -21.52 + 329.1743 C20H25O4- 1 329.1758 -4.67 + 331.1921 C20H27O4- 1 331.1915 1.98 + 341.1732 C21H25O4- 1 341.1758 -7.74 + 359.1861 C21H27O5- 1 359.1864 -0.76 +PK$NUM_PEAK: 79 +PK$PEAK: m/z int. rel.int. + 73.0279 227.6 68 + 105.0695 196.8 59 + 109.0667 142.2 42 + 123.0813 2415.9 730 + 135.0803 135.6 40 + 137.0946 190 57 + 144.0913 82.3 24 + 149.0955 436.6 131 + 151.0777 97.6 29 + 159.079 66 19 + 161.0971 1088.5 328 + 163.0744 154.1 46 + 163.1142 34.5 10 + 173.063 60.7 18 + 173.0966 103 31 + 174.0689 420.3 127 + 176.0827 132.4 40 + 186.1501 56.3 17 + 189.0924 3305.2 999 + 190.0963 200 60 + 201.1303 93.1 28 + 203.1422 93.5 28 + 207.1008 68.9 20 + 225.1276 155.8 47 + 227.1416 192.7 58 + 241.1251 67.9 20 + 243.1377 78.3 23 + 247.1756 75 22 + 251.1434 148.2 44 + 252.1509 67 20 + 253.1616 385.7 116 + 254.1627 107.9 32 + 255.1769 667.9 201 + 256.1477 704.5 212 + 257.1551 1375.9 415 + 257.1857 346.9 104 + 258.1563 36.5 11 + 258.1932 127.4 38 + 264.1504 564.7 170 + 268.1446 181.5 54 + 269.1541 881.7 266 + 270.158 120.4 36 + 271.17 2995 905 + 272.1729 298 90 + 273.1856 371.1 112 + 275.2017 98.3 29 + 277.1553 46 13 + 279.1396 49 14 + 279.176 397.6 120 + 280.1449 298.2 90 + 280.1794 153 46 + 283.1695 819.8 247 + 284.1738 213 64 + 285.1865 1459.6 441 + 286.1908 113.3 34 + 287.1646 996.7 301 + 287.1992 290.4 87 + 295.1665 191.9 57 + 296.1393 177.8 53 + 296.1728 141.1 42 + 297.152 70.9 21 + 297.1839 543.9 164 + 298.158 168.2 50 + 298.1931 31.1 9 + 299.1623 118.9 35 + 301.1822 516.1 155 + 303.1936 31.2 9 + 311.1585 251.1 75 + 311.2049 27.2 8 + 313.1799 1160.7 350 + 314.1837 186.1 56 + 315.1975 1025.4 309 + 316.1685 222 67 + 323.1658 192.5 58 + 324.1661 66 19 + 329.1743 38 11 + 331.1921 3152.2 952 + 341.1732 171.4 51 + 359.1861 469.4 141 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100926_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100926_B8BB.txt new file mode 100644 index 00000000000..5b6a39542f3 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100926_B8BB.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100926_B8BB +RECORD_TITLE: Arachidic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1009 +CH$NAME: Arachidic acid +CH$NAME: icosanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H40O2 +CH$EXACT_MASS: 312.3028 +CH$SMILES: CCCCCCCCCCCCCCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22) +CH$LINK: CAS 506-30-9 +CH$LINK: CHEBI 28822 +CH$LINK: KEGG C06425 +CH$LINK: LIPIDMAPS LMFA01010020 +CH$LINK: PUBCHEM CID:10467 +CH$LINK: INCHIKEY VKOBVWXKNCXXDE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10035 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1696 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.164 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 311.2962 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.2956 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 412323 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0009000000-5ed6f52431278189db76 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 293.2847 C20H37O- 1 293.285 -1.05 + 294.2872 C20H38O- 1 294.2928 -18.95 + 311.2965 C20H39O2- 1 311.2956 2.96 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 293.2847 1015.5 16 + 294.2872 191.2 3 + 311.2965 60688.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100927_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100927_9C9C.txt new file mode 100644 index 00000000000..ed7be83e440 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100927_9C9C.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100927_9C9C +RECORD_TITLE: Arachidic acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1009 +CH$NAME: Arachidic acid +CH$NAME: icosanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H40O2 +CH$EXACT_MASS: 312.3028 +CH$SMILES: CCCCCCCCCCCCCCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22) +CH$LINK: CAS 506-30-9 +CH$LINK: CHEBI 28822 +CH$LINK: KEGG C06425 +CH$LINK: LIPIDMAPS LMFA01010020 +CH$LINK: PUBCHEM CID:10467 +CH$LINK: INCHIKEY VKOBVWXKNCXXDE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10035 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-1661 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 311.2955 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.2956 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14033 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03xu-0907000000-6b520cb81b07d504ab4f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 119.0476 C8H7O- 1 119.0502 -21.78 + 191.9993 C16- 1 192.0005 -6.75 + 311.2899 C20H39O2- 1 311.2956 -18.12 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 119.0476 53.6 692 + 191.9993 39.2 506 + 311.2899 77.3 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100927_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100927_9CB7.txt new file mode 100644 index 00000000000..8577fb1f030 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N100927_9CB7.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N100927_9CB7 +RECORD_TITLE: Arachidic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1009 +CH$NAME: Arachidic acid +CH$NAME: icosanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H40O2 +CH$EXACT_MASS: 312.3028 +CH$SMILES: CCCCCCCCCCCCCCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C20H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h2-19H2,1H3,(H,21,22) +CH$LINK: CAS 506-30-9 +CH$LINK: CHEBI 28822 +CH$LINK: KEGG C06425 +CH$LINK: LIPIDMAPS LMFA01010020 +CH$LINK: PUBCHEM CID:10467 +CH$LINK: INCHIKEY VKOBVWXKNCXXDE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10035 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-1695 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.144 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 357.1898 +MS$FOCUSED_ION: PRECURSOR_M/Z 311.2956 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 641612 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0009000000-78a159df9d5a72fbace0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 293.2783 C20H37O- 1 293.285 -22.91 + 311.2963 C20H39O2- 1 311.2956 2.38 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 293.2783 154.7 1 + 311.2963 96024.9 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101001_67EE.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101001_67EE.txt new file mode 100644 index 00000000000..557f86564d1 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101001_67EE.txt @@ -0,0 +1,133 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101001_67EE +RECORD_TITLE: beta-Carotene; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1010 +CH$NAME: beta-Carotene +CH$NAME: 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C40H56 +CH$EXACT_MASS: 536.4382 +CH$SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C +CH$IUPAC: InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ +CH$LINK: CAS 7235-40-7 +CH$LINK: CHEBI 17579 +CH$LINK: KEGG C02094 +CH$LINK: LIPIDMAPS LMPR01070001 +CH$LINK: PUBCHEM CID:5280489 +CH$LINK: INCHIKEY OENHQHLEOONYIE-JLTXGRSLSA-N +CH$LINK: CHEMSPIDER 4444129 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-537 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.325 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 647.4612 +MS$FOCUSED_ION: PRECURSOR_M/Z 536.4377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26214 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0940300000-5d591771d86f3ec37006 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0709 C8H9+ 1 105.0699 9.34 + 107.0871 C8H11+ 1 107.0855 14.55 + 119.0856 C9H11+ 1 119.0855 0.86 + 121.0988 C9H13+ 1 121.1012 -19.99 + 133.1031 C10H13+ 1 133.1012 14.12 + 136.1255 C10H16+ 1 136.1247 5.99 + 137.1297 C10H17+ 1 137.1325 -20.49 + 144.0905 C11H12+ 1 144.0934 -20.05 + 145.1011 C11H13+ 1 145.1012 -0.33 + 147.1178 C11H15+ 1 147.1168 6.36 + 157.0997 C12H13+ 1 157.1012 -9.37 + 161.1326 C12H17+ 1 161.1325 1 + 169.0989 C13H13+ 1 169.1012 -13.53 + 171.1159 C13H15+ 1 171.1168 -5.52 + 173.1346 C13H17+ 1 173.1325 12.31 + 177.1644 C13H21+ 1 177.1638 3.44 + 181.1026 C14H13+ 1 181.1012 7.65 + 183.1138 C14H15+ 1 183.1168 -16.49 + 187.1477 C14H19+ 1 187.1481 -2.14 + 197.1301 C15H17+ 1 197.1325 -11.9 + 201.1624 C15H21+ 1 201.1638 -6.76 + 208.1249 C16H16+ 1 208.1247 1.11 + 209.1308 C16H17+ 1 209.1325 -8.03 + 211.1499 C16H19+ 1 211.1481 8.58 + 216.1891 C16H24+ 1 216.1873 8.64 + 221.1325 C17H17+ 1 221.1325 0.25 + 223.1472 C17H19+ 1 223.1481 -4.01 + 237.1633 C18H21+ 1 237.1638 -1.96 + 243.2091 C18H27+ 1 243.2107 -6.89 + 256.2135 C19H28+ 1 256.2186 -19.65 + 267.2118 C20H27+ 1 267.2107 4.18 + 273.164 C21H21+ 1 273.1638 0.67 + 276.1852 C21H24+ 1 276.1873 -7.25 + 321.258 C24H33+ 1 321.2577 0.92 + 331.239 C25H31+ 1 331.242 -9.01 + 378.3203 C28H42+ 1 378.3281 -20.71 + 429.3479 C32H45+ 1 429.3516 -8.58 + 430.3579 C32H46+ 1 430.3594 -3.59 + 444.3765 C33H48+ 1 444.3751 3.3 + 445.378 C33H49+ 1 445.3829 -10.89 + 456.3712 C34H48+ 1 456.3751 -8.36 + 536.4355 C40H56+ 1 536.4377 -3.93 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 105.0709 381.3 624 + 107.0871 330.8 541 + 119.0856 272.7 446 + 121.0988 47.1 77 + 133.1031 120.1 196 + 136.1255 164.6 269 + 137.1297 109.1 178 + 144.0905 56 91 + 145.1011 136.2 223 + 147.1178 226.9 371 + 157.0997 185.9 304 + 161.1326 268.1 439 + 169.0989 78.2 128 + 171.1159 336.2 550 + 173.1346 253.2 414 + 177.1644 135.8 222 + 181.1026 41.7 68 + 183.1138 49.7 81 + 187.1477 163.1 267 + 197.1301 50.1 82 + 201.1624 54 88 + 208.1249 268.7 440 + 209.1308 124.4 203 + 211.1499 155.5 254 + 216.1891 158 258 + 221.1325 34.2 56 + 223.1472 171.3 280 + 237.1633 317.3 519 + 243.2091 95 155 + 256.2135 89.7 146 + 267.2118 46.7 76 + 273.164 70.8 115 + 276.1852 33 54 + 321.258 114.7 187 + 331.239 98.7 161 + 378.3203 116.5 190 + 429.3479 53.1 86 + 430.3579 43.6 71 + 444.3765 610 999 + 445.378 309.3 506 + 456.3712 267.6 438 + 536.4355 173.5 284 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101001_8FD4.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101001_8FD4.txt new file mode 100644 index 00000000000..c9e0db3ffa6 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101001_8FD4.txt @@ -0,0 +1,133 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101001_8FD4 +RECORD_TITLE: beta-Carotene; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1010 +CH$NAME: beta-Carotene +CH$NAME: 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C40H56 +CH$EXACT_MASS: 536.4382 +CH$SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C +CH$IUPAC: InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ +CH$LINK: CAS 7235-40-7 +CH$LINK: CHEBI 17579 +CH$LINK: KEGG C02094 +CH$LINK: LIPIDMAPS LMPR01070001 +CH$LINK: PUBCHEM CID:5280489 +CH$LINK: INCHIKEY OENHQHLEOONYIE-JLTXGRSLSA-N +CH$LINK: CHEMSPIDER 4444129 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 105-630 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.324 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 647.4606 +MS$FOCUSED_ION: PRECURSOR_M/Z 536.4377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 28285 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000l-0963780000-b9a99e6c283f6aa00e84 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0997 C8H13+ 1 109.1012 -13.17 + 119.0857 C9H11+ 1 119.0855 1.6 + 120.0954 C9H12+ 1 120.0934 17.03 + 146.1061 C11H14+ 1 146.109 -20.08 + 158.1101 C12H14+ 1 158.109 6.86 + 161.1307 C12H17+ 1 161.1325 -10.97 + 174.1414 C13H18+ 1 174.1403 6.51 + 175.1473 C13H19+ 1 175.1481 -4.93 + 183.1178 C14H15+ 1 183.1168 5.55 + 184.1207 C14H16+ 1 184.1247 -21.28 + 187.146 C14H19+ 1 187.1481 -11.27 + 189.1606 C14H21+ 1 189.1638 -16.63 + 193.1028 C15H13+ 1 193.1012 8.32 + 197.1345 C15H17+ 1 197.1325 10.34 + 199.1479 C15H19+ 1 199.1481 -1.21 + 203.1785 C15H23+ 1 203.1794 -4.38 + 223.1447 C17H19+ 1 223.1481 -15.21 + 225.1636 C17H21+ 1 225.1638 -0.67 + 227.1801 C17H23+ 1 227.1794 3.08 + 243.2064 C18H27+ 1 243.2107 -17.81 + 253.1908 C19H25+ 1 253.1951 -16.92 + 254.1981 C19H26+ 1 254.2029 -18.7 + 255.2079 C19H27+ 1 255.2107 -11.11 + 257.2221 C19H29+ 1 257.2264 -16.79 + 261.1673 C20H21+ 1 261.1638 13.42 + 267.2081 C20H27+ 1 267.2107 -9.91 + 268.2149 C20H28+ 1 268.2186 -13.68 + 279.2131 C21H27+ 1 279.2107 8.58 + 282.2349 C21H30+ 1 282.2342 2.6 + 294.2277 C22H30+ 1 294.2342 -22.25 + 305.2246 C23H29+ 1 305.2264 -5.76 + 307.2383 C23H31+ 1 307.242 -12.24 + 323.2712 C24H35+ 1 323.2733 -6.56 + 351.3008 C26H39+ 1 351.3046 -10.85 + 357.2545 C27H33+ 1 357.2577 -9 + 370.2627 C28H34+ 1 370.2655 -7.46 + 388.0303 C32H4+ 1 388.0308 -1.09 + 444.3743 C33H48+ 1 444.3751 -1.7 + 445.3763 C33H49+ 1 445.3829 -14.74 + 446.3921 C33H50+ 1 446.3907 3.09 + 522.4197 C39H54+ 1 522.422 -4.35 + 536.4366 C40H56+ 1 536.4377 -1.9 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 109.0997 238.8 134 + 119.0857 345.5 194 + 120.0954 112.2 63 + 146.1061 100.6 56 + 158.1101 19.9 11 + 161.1307 354.6 199 + 174.1414 92.6 52 + 175.1473 184.2 103 + 183.1178 133.1 74 + 184.1207 51 28 + 187.146 100.1 56 + 189.1606 100.5 56 + 193.1028 21.6 12 + 197.1345 37 20 + 199.1479 162.7 91 + 203.1785 131 73 + 223.1447 72.9 40 + 225.1636 120.1 67 + 227.1801 78 43 + 243.2064 111.6 62 + 253.1908 141 79 + 254.1981 33 18 + 255.2079 150.1 84 + 257.2221 49.6 27 + 261.1673 54.1 30 + 267.2081 84.2 47 + 268.2149 98.6 55 + 279.2131 88.3 49 + 282.2349 81.7 45 + 294.2277 81.5 45 + 305.2246 115.8 65 + 307.2383 56.7 31 + 323.2712 234.8 131 + 351.3008 68.4 38 + 357.2545 102.6 57 + 370.2627 46.4 26 + 388.0303 110 61 + 444.3743 1489.3 836 + 445.3763 256.7 144 + 446.3921 25.9 14 + 522.4197 51.4 28 + 536.4366 1777.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101001_EBBF.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101001_EBBF.txt new file mode 100644 index 00000000000..6887d4a6f9b --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101001_EBBF.txt @@ -0,0 +1,129 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101001_EBBF +RECORD_TITLE: beta-Carotene; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1010 +CH$NAME: beta-Carotene +CH$NAME: 1,3,3-trimethyl-2-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-3,7,12,16-tetramethyl-18-(2,6,6-trimethylcyclohexen-1-yl)octadeca-1,3,5,7,9,11,13,15,17-nonaenyl]cyclohexene +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C40H56 +CH$EXACT_MASS: 536.4382 +CH$SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(CCCC2(C)C)C)\C)\C)/C)/C +CH$IUPAC: InChI=1S/C40H56/c1-31(19-13-21-33(3)25-27-37-35(5)23-15-29-39(37,7)8)17-11-12-18-32(2)20-14-22-34(4)26-28-38-36(6)24-16-30-40(38,9)10/h11-14,17-22,25-28H,15-16,23-24,29-30H2,1-10H3/b12-11+,19-13+,20-14+,27-25+,28-26+,31-17+,32-18+,33-21+,34-22+ +CH$LINK: CAS 7235-40-7 +CH$LINK: CHEBI 17579 +CH$LINK: KEGG C02094 +CH$LINK: LIPIDMAPS LMPR01070001 +CH$LINK: PUBCHEM CID:5280489 +CH$LINK: INCHIKEY OENHQHLEOONYIE-JLTXGRSLSA-N +CH$LINK: CHEMSPIDER 4444129 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-322 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.321 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 647.4611 +MS$FOCUSED_ION: PRECURSOR_M/Z 536.4377 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24324 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-015d-2900000000-64ee41b10229d443561f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0716 C6H9+ 1 81.0699 20.94 + 83.0856 C6H11+ 1 83.0855 1.19 + 93.0688 C7H9+ 1 93.0699 -12.05 + 95.0858 C7H11+ 1 95.0855 2.82 + 107.0836 C8H11+ 1 107.0855 -18.41 + 109.1021 C8H13+ 1 109.1012 8.64 + 119.0838 C9H11+ 1 119.0855 -14.41 + 120.0905 C9H12+ 1 120.0934 -23.51 + 121.0996 C9H13+ 1 121.1012 -12.62 + 131.0835 C10H11+ 1 131.0855 -15.63 + 133.0995 C10H13+ 1 133.1012 -12.57 + 135.1157 C10H15+ 1 135.1168 -8.41 + 143.0859 C11H11+ 1 143.0855 2.85 + 145.1011 C11H13+ 1 145.1012 -0.8 + 153.0706 C12H9+ 1 153.0699 4.61 + 157.0983 C12H13+ 1 157.1012 -18.35 + 159.116 C12H15+ 1 159.1168 -5.48 + 161.1305 C12H17+ 1 161.1325 -12 + 165.0663 C13H9+ 1 165.0699 -21.46 + 166.0788 C13H10+ 1 166.0777 6.39 + 169.0979 C13H13+ 1 169.1012 -19.34 + 171.115 C13H15+ 1 171.1168 -10.4 + 173.1316 C13H17+ 1 173.1325 -4.97 + 177.1654 C13H21+ 1 177.1638 9.08 + 178.0733 C14H10+ 1 178.0777 -24.9 + 181.1026 C14H13+ 1 181.1012 8.01 + 183.1168 C14H15+ 1 183.1168 -0.34 + 188.1513 C14H20+ 1 188.156 -24.54 + 195.116 C15H15+ 1 195.1168 -4.35 + 197.1327 C15H17+ 1 197.1325 0.93 + 209.1327 C16H17+ 1 209.1325 1.26 + 211.1457 C16H19+ 1 211.1481 -11.6 + 215.1771 C16H23+ 1 215.1794 -10.7 + 241.1929 C18H25+ 1 241.1951 -9 + 247.1431 C19H19+ 1 247.1481 -20.53 + 254.2042 C19H26+ 1 254.2029 5.01 + 287.1813 C22H23+ 1 287.1794 6.39 + 300.1804 C23H24+ 1 300.1873 -22.68 + 303.2084 C23H27+ 1 303.2107 -7.78 + 321.2556 C24H33+ 1 321.2577 -6.39 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 81.0716 352.9 512 + 83.0856 153.8 223 + 93.0688 175.1 254 + 95.0858 490.7 712 + 107.0836 173.3 251 + 109.1021 28 40 + 119.0838 688.1 999 + 120.0905 138.4 200 + 121.0996 125.1 181 + 131.0835 377.1 547 + 133.0995 159.3 231 + 135.1157 82 119 + 143.0859 498 723 + 145.1011 281.4 408 + 153.0706 83.1 120 + 157.0983 133.8 194 + 159.116 252.8 366 + 161.1305 316.9 460 + 165.0663 257.6 373 + 166.0788 74.7 108 + 169.0979 87.9 127 + 171.115 183.1 265 + 173.1316 269.2 390 + 177.1654 77.8 112 + 178.0733 150.1 217 + 181.1026 28.9 41 + 183.1168 96.8 140 + 188.1513 76.2 110 + 195.116 99.1 143 + 197.1327 131.3 190 + 209.1327 121 175 + 211.1457 156.2 226 + 215.1771 33.1 48 + 241.1929 64.5 93 + 247.1431 40.8 59 + 254.2042 54.1 78 + 287.1813 40 58 + 300.1804 114.1 165 + 303.2084 79.9 115 + 321.2556 107.3 155 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101108_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101108_EF88.txt new file mode 100644 index 00000000000..eacf1599e06 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101108_EF88.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101108_EF88 +RECORD_TITLE: Bis(2-ethylhexyl)phthalate; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1011 +CH$NAME: Bis(2-ethylhexyl)phthalate +CH$NAME: Bis(2-ethylhexyl) phthalate +CH$NAME: bis(2-ethylhexyl) benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H38O4 +CH$EXACT_MASS: 390.2770 +CH$SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC +CH$IUPAC: InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 +CH$LINK: CAS 117-81-7 +CH$LINK: CHEBI 17747 +CH$LINK: KEGG C03690 +CH$LINK: PUBCHEM CID:8343 +CH$LINK: INCHIKEY BJQHLKABXJIVAM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21106505 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1472 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.210 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 149.0245 +MS$FOCUSED_ION: PRECURSOR_M/Z 391.2843 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 286337 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0900000000-26274ef8e31bd9ec7b22 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0864 C5H11+ 1 71.0855 11.62 + 93.0343 C6H5O+ 1 93.0335 8.28 + 99.0436 C5H7O2+ 1 99.0441 -4.25 + 116.1047 C3H16O4+ 1 116.1043 3.04 + 121.0295 C7H5O2+ 1 121.0284 9.28 + 122.0336 C7H6O2+ 1 122.0362 -21.85 + 149.0248 C8H5O3+ 1 149.0233 9.63 + 150.0279 C8H6O3+ 1 150.0311 -21.73 + 167.0333 C8H7O4+ 1 167.0339 -3.79 + 293.1831 C21H25O+ 1 293.19 -23.64 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 71.0864 5155.6 78 + 93.0343 647.9 9 + 99.0436 141.5 2 + 116.1047 104.4 1 + 121.0295 867 13 + 122.0336 130.9 1 + 149.0248 65953.3 999 + 150.0279 2284.9 34 + 167.0333 448.5 6 + 293.1831 116.5 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101108_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101108_FB57.txt new file mode 100644 index 00000000000..9aaca8c3b32 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101108_FB57.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101108_FB57 +RECORD_TITLE: Bis(2-ethylhexyl)phthalate; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1011 +CH$NAME: Bis(2-ethylhexyl)phthalate +CH$NAME: Bis(2-ethylhexyl) phthalate +CH$NAME: bis(2-ethylhexyl) benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H38O4 +CH$EXACT_MASS: 390.2770 +CH$SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC +CH$IUPAC: InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 +CH$LINK: CAS 117-81-7 +CH$LINK: CHEBI 17747 +CH$LINK: KEGG C03690 +CH$LINK: PUBCHEM CID:8343 +CH$LINK: INCHIKEY BJQHLKABXJIVAM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21106505 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1409 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.211 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 149.0242 +MS$FOCUSED_ION: PRECURSOR_M/Z 391.2843 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 219825 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0900000000-9c75fe19de0d4c340c22 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0867 C5H11+ 1 71.0855 16.9 + 81.0697 C6H9+ 1 81.0699 -2.59 + 93.0347 C6H5O+ 1 93.0335 13.46 + 105.0358 C7H5O+ 1 105.0335 22.12 + 121.0294 C7H5O2+ 1 121.0284 8.02 + 123.2513 C2H35O4+ 1 123.253 -13.92 + 149.0239 C8H5O3+ 1 149.0233 4.1 + 150.0274 C8H6O3+ 1 150.0311 -24.79 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 71.0867 2371.6 50 + 81.0697 60.7 1 + 93.0347 1802.7 38 + 105.0358 48 1 + 121.0294 6675.5 142 + 123.2513 59.5 1 + 149.0239 46957.7 999 + 150.0274 2171.7 46 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101109_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101109_F638.txt new file mode 100644 index 00000000000..30b3592de00 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101109_F638.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101109_F638 +RECORD_TITLE: Bis(2-ethylhexyl)phthalate; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1011 +CH$NAME: Bis(2-ethylhexyl)phthalate +CH$NAME: Bis(2-ethylhexyl) phthalate +CH$NAME: bis(2-ethylhexyl) benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H38O4 +CH$EXACT_MASS: 390.2770 +CH$SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC +CH$IUPAC: InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 +CH$LINK: CAS 117-81-7 +CH$LINK: CHEBI 17747 +CH$LINK: KEGG C03690 +CH$LINK: PUBCHEM CID:8343 +CH$LINK: INCHIKEY BJQHLKABXJIVAM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21106505 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1673 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.209 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 149.0238 +MS$FOCUSED_ION: PRECURSOR_M/Z 391.2843 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 276413 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-1900000000-0ec49492a13a1044afb4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0863 C5H11+ 1 71.0855 10.57 + 93.0341 C6H5O+ 1 93.0335 6.67 + 102.0889 C2H14O4+ 1 102.0887 2.67 + 121.0311 C7H5O2+ 1 121.0284 21.89 + 149.0239 C8H5O3+ 1 149.0233 3.96 + 167.0338 C8H7O4+ 1 167.0339 -0.32 + 175.0566 C14H7+ 1 175.0542 13.32 + 247.0033 C15H3O4+ 1 247.0026 2.8 + 279.1586 C16H23O4+ 1 279.1591 -1.63 + 280.1616 C16H24O4+ 1 280.1669 -18.95 + 391.2809 C24H39O4+ 1 391.2843 -8.71 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 71.0863 8101 137 + 93.0341 452.5 7 + 102.0889 113.7 1 + 121.0311 353.1 6 + 149.0239 58719.1 999 + 167.0338 4575.2 77 + 175.0566 93.1 1 + 247.0033 150.5 2 + 279.1586 521.8 8 + 280.1616 128.5 2 + 391.2809 211.2 3 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101118_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101118_2347.txt new file mode 100644 index 00000000000..dda0cda112a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101118_2347.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101118_2347 +RECORD_TITLE: Bis(2-ethylhexyl)phthalate; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1011 +CH$NAME: Bis(2-ethylhexyl)phthalate +CH$NAME: Bis(2-ethylhexyl) phthalate +CH$NAME: bis(2-ethylhexyl) benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H38O4 +CH$EXACT_MASS: 390.2770 +CH$SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC +CH$IUPAC: InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 +CH$LINK: CAS 117-81-7 +CH$LINK: CHEBI 17747 +CH$LINK: KEGG C03690 +CH$LINK: PUBCHEM CID:8343 +CH$LINK: INCHIKEY BJQHLKABXJIVAM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21106505 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-157 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.183 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 149.0237 +MS$FOCUSED_ION: PRECURSOR_M/Z 413.2662 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2534 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014i-0900000000-6bc09ca8cac63f913973 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0656 C4H9O+ 1 73.0648 10.73 + 119.0847 C9H11+ 2 119.0855 -6.78 + 135.0823 C9H11O+ 1 135.0804 13.75 + 145.0999 C9H14Na+ 2 145.0988 7.8 + 156.0938 C12H12+ 2 156.0934 3.03 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 73.0656 42.2 96 + 119.0847 438.7 999 + 135.0823 45.9 104 + 145.0999 88.2 200 + 156.0938 167.1 380 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101118_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101118_CC60.txt new file mode 100644 index 00000000000..d7230f143f7 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101118_CC60.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101118_CC60 +RECORD_TITLE: Bis(2-ethylhexyl)phthalate; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1011 +CH$NAME: Bis(2-ethylhexyl)phthalate +CH$NAME: Bis(2-ethylhexyl) phthalate +CH$NAME: bis(2-ethylhexyl) benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H38O4 +CH$EXACT_MASS: 390.2770 +CH$SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC +CH$IUPAC: InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 +CH$LINK: CAS 117-81-7 +CH$LINK: CHEBI 17747 +CH$LINK: KEGG C03690 +CH$LINK: PUBCHEM CID:8343 +CH$LINK: INCHIKEY BJQHLKABXJIVAM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21106505 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 91-415 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 149.0238 +MS$FOCUSED_ION: PRECURSOR_M/Z 413.2662 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25325 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0ik9-0206900000-08a1bd541a697ba4ed0a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0537 C7H7+ 2 91.0542 -6.12 + 102.0887 C2H14O4+ 2 102.0887 0.1 + 119.0879 C9H11+ 1 119.0855 19.89 + 133.0636 C9H9O+ 2 133.0648 -8.99 + 171.006 C8H4NaO3+ 2 171.0053 4.02 + 189.0152 C8H6NaO4+ 2 189.0158 -3.07 + 301.1418 C16H22NaO4+ 2 301.141 2.56 + 302.1429 C16H23NaO4+ 1 302.1489 -19.63 + 413.2679 C24H38NaO4+ 1 413.2662 4.1 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 91.0537 256.5 76 + 102.0887 97.7 29 + 119.0879 95.7 28 + 133.0636 52 15 + 171.006 83.6 24 + 189.0152 423.6 126 + 301.1418 2138.3 636 + 302.1429 288.7 85 + 413.2679 3353.9 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101119_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101119_9EE2.txt new file mode 100644 index 00000000000..2dc12419c08 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101119_9EE2.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101119_9EE2 +RECORD_TITLE: Bis(2-ethylhexyl)phthalate; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1011 +CH$NAME: Bis(2-ethylhexyl)phthalate +CH$NAME: Bis(2-ethylhexyl) phthalate +CH$NAME: bis(2-ethylhexyl) benzene-1,2-dicarboxylate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H38O4 +CH$EXACT_MASS: 390.2770 +CH$SMILES: CCCCC(CC)COC(=O)C1=CC=CC=C1C(=O)OCC(CC)CCCC +CH$IUPAC: InChI=1S/C24H38O4/c1-5-9-13-19(7-3)17-27-23(25)21-15-11-12-16-22(21)24(26)28-18-20(8-4)14-10-6-2/h11-12,15-16,19-20H,5-10,13-14,17-18H2,1-4H3 +CH$LINK: CAS 117-81-7 +CH$LINK: CHEBI 17747 +CH$LINK: KEGG C03690 +CH$LINK: PUBCHEM CID:8343 +CH$LINK: INCHIKEY BJQHLKABXJIVAM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21106505 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 119-507 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 149.0241 +MS$FOCUSED_ION: PRECURSOR_M/Z 413.2662 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 143380 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0000900000-0d777d0208bf07f95d02 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 119.0861 C9H11+ 1 119.0855 5.04 + 133.0652 C9H9O+ 2 133.0648 3.22 + 151.0707 C7H12NaO2+ 1 151.073 -15.2 + 171.0048 C8H4NaO3+ 2 171.0053 -2.98 + 189.0172 C10H5O4+ 2 189.0182 -5.38 + 262.9788 C16NaO3+ 1 262.974 18.35 + 295.1968 C19H28NaO+ 2 295.2032 -21.68 + 301.1418 C16H22NaO4+ 2 301.141 2.7 + 302.1473 C16H23NaO4+ 2 302.1489 -5.25 + 413.2677 C24H38NaO4+ 1 413.2662 3.56 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 119.0861 1011.6 35 + 133.0652 187.6 6 + 151.0707 54.5 1 + 171.0048 275.1 9 + 189.0172 367.4 12 + 262.9788 150.6 5 + 295.1968 80.2 2 + 301.1418 2764.7 97 + 302.1473 163.6 5 + 413.2677 28306.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101206_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101206_EF88.txt new file mode 100644 index 00000000000..ef00534d7c9 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101206_EF88.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101206_EF88 +RECORD_TITLE: Myristoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1012 +CH$NAME: Myristoyl-L-carnitine +CH$NAME: Myristoylcarnitine +CH$NAME: 3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H41NO4 +CH$EXACT_MASS: 371.3036 +CH$SMILES: O(C(CCCCCCCCCCCCC)=O)C(CC(=O)[O-])C[N+](C)(C)C +CH$IUPAC: InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3 +CH$LINK: CHEBI 73061 +CH$LINK: PUBCHEM CID:6426854 +CH$LINK: INCHIKEY PSHXNVGSVNEJBD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4932274 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1539 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 372.3124 +MS$FOCUSED_ION: PRECURSOR_M/Z 372.3108 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 911281 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-9001000000-16ee7758ad6a0db13fac +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0489 C4H7O+ 1 71.0491 -2.83 + 71.0853 C5H11+ 1 71.0855 -2.6 + 81.0699 C6H9+ 1 81.0699 0.06 + 83.0867 C6H11+ 1 83.0855 13.92 + 85.0284 C4H5O2+ 1 85.0284 -0.29 + 89.0601 C4H9O2+ 1 89.0597 4.66 + 95.0855 C7H11+ 1 95.0855 -0.4 + 97.1015 C7H13+ 1 97.1012 3.44 + 107.0859 C8H11+ 1 107.0855 3.91 + 109.1007 C8H13+ 1 109.1012 -4.12 + 111.1167 C8H15+ 1 111.1168 -1.21 + 113.0967 C7H13O+ 1 113.0961 5.1 + 123.1167 C9H15+ 1 123.1168 -0.75 + 129.0778 C6H11NO2+ 1 129.0784 -5 + 137.1333 C10H17+ 1 137.1325 5.88 + 144.1019 C7H14NO2+ 1 144.1019 -0.22 + 145.1197 C8H17O2+ 1 145.1223 -17.76 + 162.1139 C7H16NO3+ 1 162.1125 8.72 + 191.1794 C14H23+ 1 191.1794 -0.1 + 211.205 C14H27O+ 1 211.2056 -3.05 + 229.2188 C14H29O2+ 1 229.2162 11.12 + 313.2376 C18H33O4+ 2 313.2373 1 + 372.3109 C21H42NO4+ 1 372.3108 0.3 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 71.0489 265.9 1 + 71.0853 1731 9 + 81.0699 1015 5 + 83.0867 941.2 5 + 85.0284 175817.3 999 + 89.0601 243.2 1 + 95.0855 2381.9 13 + 97.1015 1291.7 7 + 107.0859 191.4 1 + 109.1007 1549 8 + 111.1167 830.5 4 + 113.0967 257.3 1 + 123.1167 362.5 2 + 129.0778 411.6 2 + 137.1333 437.4 2 + 144.1019 4104.5 23 + 145.1197 366.3 2 + 162.1139 201.7 1 + 191.1794 252.8 1 + 211.205 3247.7 18 + 229.2188 624.8 3 + 313.2376 7178 40 + 372.3109 25397.9 144 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101206_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101206_F638.txt new file mode 100644 index 00000000000..da93ddc8f89 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101206_F638.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101206_F638 +RECORD_TITLE: Myristoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1012 +CH$NAME: Myristoyl-L-carnitine +CH$NAME: Myristoylcarnitine +CH$NAME: 3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H41NO4 +CH$EXACT_MASS: 371.3036 +CH$SMILES: O(C(CCCCCCCCCCCCC)=O)C(CC(=O)[O-])C[N+](C)(C)C +CH$IUPAC: InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3 +CH$LINK: CHEBI 73061 +CH$LINK: PUBCHEM CID:6426854 +CH$LINK: INCHIKEY PSHXNVGSVNEJBD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4932274 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1369 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.152 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 372.3125 +MS$FOCUSED_ION: PRECURSOR_M/Z 372.3108 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1063507 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-3009000000-a43e2b36fa5174266e53 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0856 C5H11+ 1 71.0855 0.96 + 81.0714 C6H9+ 1 81.0699 18.28 + 83.0853 C6H11+ 1 83.0855 -3.22 + 85.0288 C4H5O2+ 1 85.0284 5.05 + 95.0848 C7H11+ 1 95.0855 -7.59 + 97.101 C7H13+ 1 97.1012 -2.16 + 109.1015 C8H13+ 1 109.1012 2.61 + 111.1178 C8H15+ 1 111.1168 8.38 + 123.1177 C9H15+ 1 123.1168 7.45 + 137.1311 C10H17+ 1 137.1325 -10.06 + 144.1021 C7H14NO2+ 1 144.1019 1.04 + 151.149 C11H19+ 1 151.1481 5.6 + 211.2059 C14H27O+ 1 211.2056 1.01 + 313.2375 C18H33O4+ 2 313.2373 0.38 + 314.2432 C18H34O4+ 2 314.2452 -6.2 + 372.3118 C21H42NO4+ 1 372.3108 2.55 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 71.0856 476.1 2 + 81.0714 517.4 3 + 83.0853 186.2 1 + 85.0288 56582.2 332 + 95.0848 2022.9 11 + 97.101 581.5 3 + 109.1015 459.6 2 + 111.1178 985 5 + 123.1177 655 3 + 137.1311 251.5 1 + 144.1021 2023.1 11 + 151.149 217.6 1 + 211.2059 1471.6 8 + 313.2375 9454 55 + 314.2432 794.8 4 + 372.3118 170176.7 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101206_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101206_FB57.txt new file mode 100644 index 00000000000..1c085be74c8 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101206_FB57.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101206_FB57 +RECORD_TITLE: Myristoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1012 +CH$NAME: Myristoyl-L-carnitine +CH$NAME: Myristoylcarnitine +CH$NAME: 3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H41NO4 +CH$EXACT_MASS: 371.3036 +CH$SMILES: O(C(CCCCCCCCCCCCC)=O)C(CC(=O)[O-])C[N+](C)(C)C +CH$IUPAC: InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3 +CH$LINK: CHEBI 73061 +CH$LINK: PUBCHEM CID:6426854 +CH$LINK: INCHIKEY PSHXNVGSVNEJBD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4932274 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1161 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.153 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 372.312 +MS$FOCUSED_ION: PRECURSOR_M/Z 372.3108 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 556419 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-9000000000-e8e600113c447d8ce836 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0494 C4H7O+ 1 71.0491 4.25 + 71.0863 C5H11+ 1 71.0855 10.49 + 79.054 C6H7+ 1 79.0542 -3.27 + 81.07 C6H9+ 1 81.0699 0.91 + 85.0281 C4H5O2+ 1 85.0284 -3.03 + 95.0845 C7H11+ 1 95.0855 -10.43 + 98.0964 C6H12N+ 1 98.0964 0.18 + 103.0387 C4H7O3+ 1 103.039 -2.84 + 103.0746 C5H11O2+ 1 103.0754 -6.93 + 109.1004 C8H13+ 1 109.1012 -6.97 + 129.0756 C6H11NO2+ 1 129.0784 -21.66 + 144.1012 C7H14NO2+ 1 144.1019 -4.88 + 162.1098 C7H16NO3+ 1 162.1125 -16.64 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 71.0494 184.2 1 + 71.0863 1358.6 10 + 79.054 186.1 1 + 81.07 690.9 5 + 85.0281 132243.8 999 + 95.0845 1466.6 11 + 98.0964 185.8 1 + 103.0387 174.5 1 + 103.0746 320.2 2 + 109.1004 264.8 2 + 129.0756 157.2 1 + 144.1012 2281.1 17 + 162.1098 237.8 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101216_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101216_9EE2.txt new file mode 100644 index 00000000000..adf1ea369df --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101216_9EE2.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101216_9EE2 +RECORD_TITLE: Myristoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1012 +CH$NAME: Myristoyl-L-carnitine +CH$NAME: Myristoylcarnitine +CH$NAME: 3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H41NO4 +CH$EXACT_MASS: 371.3036 +CH$SMILES: O(C(CCCCCCCCCCCCC)=O)C(CC(=O)[O-])C[N+](C)(C)C +CH$IUPAC: InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3 +CH$LINK: CHEBI 73061 +CH$LINK: PUBCHEM CID:6426854 +CH$LINK: INCHIKEY PSHXNVGSVNEJBD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4932274 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-396 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.181 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 372.3127 +MS$FOCUSED_ION: PRECURSOR_M/Z 394.2928 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 127561 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-0009000000-470d8850ea0b6f05ca93 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.9921 C4H2NaO2+ 1 104.9947 -24.89 + 107.0108 C4H4NaO2+ 2 107.0104 3.9 + 126.0522 C4H9NNaO2+ 2 126.0525 -3.09 + 165.0665 C11H10Na+ 2 165.0675 -5.96 + 166.0835 C7H13NNaO2+ 2 166.0838 -1.97 + 269.2272 C20H29+ 3 269.2264 2.89 + 335.2198 C18H32NaO4+ 3 335.2193 1.65 + 336.2231 C18H33NaO4+ 4 336.2271 -12.03 + 337.271 C19H38NaO3+ 2 337.2713 -0.9 + 377.2657 C21H38NaO4+ 1 377.2662 -1.38 + 378.2642 C20H37NNaO4+ 1 378.2615 7.24 + 394.2932 C21H41NNaO4+ 1 394.2928 0.95 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 104.9921 77.4 3 + 107.0108 762.4 31 + 126.0522 37.1 1 + 165.0665 91.7 3 + 166.0835 219.9 9 + 269.2272 60.4 2 + 335.2198 24151.4 999 + 336.2231 1303.6 53 + 337.271 25.6 1 + 377.2657 608.1 25 + 378.2642 255 10 + 394.2932 4829.3 199 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101216_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101216_CC60.txt new file mode 100644 index 00000000000..fad556736c9 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101216_CC60.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101216_CC60 +RECORD_TITLE: Myristoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1012 +CH$NAME: Myristoyl-L-carnitine +CH$NAME: Myristoylcarnitine +CH$NAME: 3-tetradecanoyloxy-4-(trimethylazaniumyl)butanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H41NO4 +CH$EXACT_MASS: 371.3036 +CH$SMILES: O(C(CCCCCCCCCCCCC)=O)C(CC(=O)[O-])C[N+](C)(C)C +CH$IUPAC: InChI=1S/C21H41NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-21(25)26-19(17-20(23)24)18-22(2,3)4/h19H,5-18H2,1-4H3 +CH$LINK: CHEBI 73061 +CH$LINK: PUBCHEM CID:6426854 +CH$LINK: INCHIKEY PSHXNVGSVNEJBD-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 4932274 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-378 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.185 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 372.3125 +MS$FOCUSED_ION: PRECURSOR_M/Z 394.2928 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12577 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-0719000000-b467e144212084c664c1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 100.1128 C6H14N+ 1 100.1121 6.87 + 107.011 C4H4NaO2+ 2 107.0104 5.82 + 125.0204 C4H6NaO3+ 2 125.0209 -4.06 + 139.1091 C7H16NaO+ 2 139.1093 -1.72 + 166.0842 C7H13NNaO2+ 2 166.0838 2.07 + 232.1215 C16H17Na+ 2 232.1222 -3.32 + 293.1818 C20H23NO+ 4 293.1774 15.02 + 335.2204 C18H32NaO4+ 3 335.2193 3.21 + 336.2215 C19H30NO4+ 5 336.2169 13.59 + 377.2634 C21H38NaO4+ 1 377.2662 -7.62 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 100.1128 636.2 463 + 107.011 385.3 280 + 125.0204 121 88 + 139.1091 70 51 + 166.0842 428.5 312 + 232.1215 163.1 118 + 293.1818 86.7 63 + 335.2204 1371.2 999 + 336.2215 248 180 + 377.2634 247.1 180 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101306_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101306_EF88.txt new file mode 100644 index 00000000000..b3d09612481 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101306_EF88.txt @@ -0,0 +1,198 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101306_EF88 +RECORD_TITLE: 9(Z),12(Z)-octadecadienoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1013 +CH$NAME: 9(Z),12(Z)-octadecadienoyl-L-carnitine +CH$NAME: 3-octadeca-9,12-dienoyloxy-4-(trimethylazaniumyl)butanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C25H45NO4 +CH$EXACT_MASS: 423.3349 +CH$SMILES: CCCCCC=CCC=CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C +CH$IUPAC: InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3 +CH$LINK: CHEBI 181891 +CH$LINK: PUBCHEM CID:75598966 +CH$LINK: INCHIKEY MJLXQSQYKZWZCB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21238938 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1680 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 424.3438 +MS$FOCUSED_ION: PRECURSOR_M/Z 424.3421 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 510464 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-9200300000-3b18ae82710dd3850806 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0857 C5H11+ 1 71.0855 2.99 + 79.0543 C6H7+ 1 79.0542 1.25 + 81.0703 C6H9+ 1 81.0699 4.93 + 83.0856 C6H11+ 1 83.0855 0.58 + 85.0286 C4H5O2+ 1 85.0284 2.83 + 93.0699 C7H9+ 1 93.0699 0.15 + 95.0852 C7H11+ 1 95.0855 -3.26 + 97.0652 C6H9O+ 1 97.0648 4.28 + 97.1013 C7H13+ 1 97.1012 1.74 + 99.0795 C6H11O+ 1 99.0804 -9.35 + 103.0394 C4H7O3+ 2 103.039 4.16 + 105.0699 C8H9+ 1 105.0699 0.63 + 107.0856 C8H11+ 1 107.0855 0.71 + 109.0654 C7H9O+ 1 109.0648 5.69 + 109.1003 C8H13+ 1 109.1012 -8.23 + 111.0794 C7H11O+ 1 111.0804 -9.48 + 111.1158 C8H15+ 1 111.1168 -9.61 + 115.0729 C6H11O2+ 1 115.0754 -21.31 + 119.0857 C9H11+ 1 119.0855 1.21 + 121.1008 C9H13+ 1 121.1012 -3.33 + 123.08 C8H11O+ 1 123.0804 -3.62 + 123.1146 C9H15+ 1 123.1168 -18.41 + 125.0959 C8H13O+ 1 125.0961 -1.83 + 129.0778 C6H11NO2+ 1 129.0784 -5.22 + 133.1004 C10H13+ 1 133.1012 -6.06 + 135.1157 C10H15+ 1 135.1168 -8.26 + 137.0931 C9H13O+ 1 137.0961 -21.89 + 137.1323 C10H17+ 1 137.1325 -1.51 + 139.1117 C9H15O+ 1 139.1117 -0.5 + 139.148 C10H19+ 1 139.1481 -0.57 + 144.1024 C7H14NO2+ 1 144.1019 3.19 + 145.1029 C11H13+ 1 145.1012 11.67 + 147.1173 C11H15+ 1 147.1168 2.98 + 148.1156 C10H14N+ 1 148.1121 23.59 + 149.1313 C11H17+ 1 149.1325 -7.63 + 151.1127 C10H15O+ 1 151.1117 6.25 + 151.1469 C11H19+ 1 151.1481 -7.93 + 153.1275 C10H17O+ 1 153.1274 0.65 + 157.0145 C9H3NO2+ 1 157.0158 -8.31 + 157.0495 C7H9O4+ 2 157.0495 -0.15 + 161.1324 C12H17+ 1 161.1325 -0.27 + 162.1114 C7H16NO3+ 1 162.1125 -6.45 + 163.1127 C11H15O+ 1 163.1117 6.13 + 163.1473 C12H19+ 1 163.1481 -4.99 + 165.1639 C12H21+ 1 165.1638 0.81 + 167.1423 C11H19O+ 1 167.143 -4.62 + 169.12 C10H17O2+ 1 169.1223 -13.4 + 171.1357 C10H19O2+ 1 171.138 -12.97 + 175.1496 C13H19+ 1 175.1481 8.18 + 177.163 C13H21+ 1 177.1638 -4.54 + 179.1435 C12H19O+ 1 179.143 2.58 + 181.1568 C12H21O+ 1 181.1587 -10.36 + 183.1356 C11H19O2+ 1 183.138 -12.89 + 189.162 C14H21+ 1 189.1638 -9.41 + 195.135 C12H19O2+ 1 195.138 -15.23 + 201.1626 C15H21+ 1 201.1638 -6.04 + 203.1787 C15H23+ 1 203.1794 -3.66 + 205.1924 C15H25+ 1 205.1951 -12.97 + 207.1725 C14H23O+ 1 207.1743 -8.74 + 211.1032 C14H13NO+ 1 211.0992 19.24 + 239.1277 C13H19O4+ 2 239.1278 -0.19 + 241.1448 C16H19NO+ 2 241.1461 -5.38 + 245.2261 C18H29+ 1 245.2264 -1.05 + 253.1442 C14H21O4+ 2 253.1434 2.87 + 255.1697 C18H23O+ 1 255.1743 -18.3 + 263.2371 C18H31O+ 1 263.2369 0.49 + 264.245 C18H32O+ 1 264.2448 1.04 + 267.1644 C18H21NO+ 2 267.1618 10 + 269.1735 C15H25O4+ 2 269.1747 -4.62 + 281.1752 C16H25O4+ 2 281.1747 1.53 + 283.1915 C16H27O4+ 2 283.1904 3.96 + 295.1893 C17H27O4+ 2 295.1904 -3.69 + 309.2051 C18H29O4+ 2 309.206 -2.98 + 311.2218 C18H31O4+ 2 311.2217 0.3 + 335.2551 C21H35O3+ 2 335.2581 -8.75 + 424.3431 C25H46NO4+ 1 424.3421 2.17 +PK$NUM_PEAK: 76 +PK$PEAK: m/z int. rel.int. + 71.0857 284.3 4 + 79.0543 373 5 + 81.0703 2631 42 + 83.0856 4057.6 65 + 85.0286 62239.3 999 + 93.0699 805.1 12 + 95.0852 2384.5 38 + 97.0652 336.7 5 + 97.1013 2465.2 39 + 99.0795 323.4 5 + 103.0394 379.4 6 + 105.0699 214.5 3 + 107.0856 352.9 5 + 109.0654 190.2 3 + 109.1003 1310.6 21 + 111.0794 140.1 2 + 111.1158 249 3 + 115.0729 72.5 1 + 119.0857 361.3 5 + 121.1008 792 12 + 123.08 200.2 3 + 123.1146 525.4 8 + 125.0959 401.8 6 + 129.0778 99.4 1 + 133.1004 829 13 + 135.1157 1122.6 18 + 137.0931 126 2 + 137.1323 458.7 7 + 139.1117 175.2 2 + 139.148 106.7 1 + 144.1024 3186.3 51 + 145.1029 323.6 5 + 147.1173 625.3 10 + 148.1156 104.8 1 + 149.1313 495 7 + 151.1127 388 6 + 151.1469 321.8 5 + 153.1275 370.6 5 + 157.0145 86.2 1 + 157.0495 672.5 10 + 161.1324 623.5 10 + 162.1114 120.5 1 + 163.1127 89.1 1 + 163.1473 252.2 4 + 165.1639 182.8 2 + 167.1423 83.4 1 + 169.12 118 1 + 171.1357 135.6 2 + 175.1496 503.1 8 + 177.163 64.7 1 + 179.1435 137.4 2 + 181.1568 88 1 + 183.1356 86.1 1 + 189.162 401 6 + 195.135 121.2 1 + 201.1626 84.7 1 + 203.1787 85 1 + 205.1924 101.4 1 + 207.1725 107 1 + 211.1032 117 1 + 239.1277 105.8 1 + 241.1448 316.9 5 + 245.2261 929.1 14 + 253.1442 323.5 5 + 255.1697 125.2 2 + 263.2371 679.3 10 + 264.245 97.1 1 + 267.1644 143.7 2 + 269.1735 529.7 8 + 281.1752 282.2 4 + 283.1915 68.7 1 + 295.1893 114.9 1 + 309.2051 483.9 7 + 311.2218 172 2 + 335.2551 68.3 1 + 424.3431 28494.1 457 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101306_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101306_F638.txt new file mode 100644 index 00000000000..a7a755f1340 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101306_F638.txt @@ -0,0 +1,124 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101306_F638 +RECORD_TITLE: 9(Z),12(Z)-octadecadienoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1013 +CH$NAME: 9(Z),12(Z)-octadecadienoyl-L-carnitine +CH$NAME: 3-octadeca-9,12-dienoyloxy-4-(trimethylazaniumyl)butanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C25H45NO4 +CH$EXACT_MASS: 423.3349 +CH$SMILES: CCCCCC=CCC=CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C +CH$IUPAC: InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3 +CH$LINK: CHEBI 181891 +CH$LINK: PUBCHEM CID:75598966 +CH$LINK: INCHIKEY MJLXQSQYKZWZCB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21238938 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1453 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.156 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 424.3436 +MS$FOCUSED_ION: PRECURSOR_M/Z 424.3421 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 772950 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-1000900000-163b571eda91f41872fb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0548 C6H7+ 1 79.0542 6.93 + 81.0706 C6H9+ 1 81.0699 8.98 + 83.0852 C6H11+ 1 83.0855 -4.5 + 85.0284 C4H5O2+ 1 85.0284 0.46 + 95.0856 C7H11+ 1 95.0855 0.72 + 97.1015 C7H13+ 1 97.1012 3.66 + 105.0693 C8H9+ 1 105.0699 -5.77 + 107.0847 C8H11+ 1 107.0855 -7.52 + 109.1027 C8H13+ 1 109.1012 14.37 + 111.1182 C8H15+ 1 111.1168 12.2 + 115.109 C7H15O+ 1 115.1117 -24.08 + 123.1166 C9H15+ 1 123.1168 -1.74 + 125.0942 C8H13O+ 1 125.0961 -15.51 + 135.1163 C10H15+ 1 135.1168 -3.8 + 137.0969 C9H13O+ 1 137.0961 5.86 + 137.1328 C10H17+ 1 137.1325 2.27 + 144.1024 C7H14NO2+ 1 144.1019 3.36 + 147.1158 C11H15+ 1 147.1168 -7.05 + 149.1328 C11H17+ 1 149.1325 2.29 + 153.1263 C10H17O+ 1 153.1274 -7.23 + 161.1315 C12H17+ 1 161.1325 -5.85 + 165.1634 C12H21+ 1 165.1638 -2.08 + 169.1215 C10H17O2+ 1 169.1223 -4.96 + 175.1474 C13H19+ 1 175.1481 -4.3 + 179.1424 C12H19O+ 1 179.143 -3.32 + 189.1624 C14H21+ 1 189.1638 -7.44 + 193.1552 C13H21O+ 1 193.1587 -17.94 + 207.1727 C14H23O+ 1 207.1743 -7.83 + 213.1126 C11H17O4+ 2 213.1121 2.22 + 239.1496 C13H21NO3+ 1 239.1516 -8.53 + 241.142 C13H21O4+ 2 241.1434 -6.01 + 245.226 C18H29+ 1 245.2264 -1.65 + 253.1428 C14H21O4+ 2 253.1434 -2.36 + 263.2367 C18H31O+ 1 263.2369 -0.82 + 267.1569 C15H23O4+ 2 267.1591 -8.17 + 269.176 C15H25O4+ 2 269.1747 4.84 + 283.1879 C16H27O4+ 2 283.1904 -8.79 + 365.2692 C22H37O4+ 2 365.2686 1.48 + 424.3436 C25H46NO4+ 1 424.3421 3.47 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 79.0548 362.2 2 + 81.0706 696.1 5 + 83.0852 1514.6 11 + 85.0284 24044.1 176 + 95.0856 361 2 + 97.1015 797.9 5 + 105.0693 193.5 1 + 107.0847 345.3 2 + 109.1027 765 5 + 111.1182 730.3 5 + 115.109 201.6 1 + 123.1166 179.6 1 + 125.0942 281.5 2 + 135.1163 202.2 1 + 137.0969 324.3 2 + 137.1328 185.4 1 + 144.1024 1353.5 9 + 147.1158 269.4 1 + 149.1328 294.4 2 + 153.1263 203.3 1 + 161.1315 312.2 2 + 165.1634 473.6 3 + 169.1215 165 1 + 175.1474 377 2 + 179.1424 249.5 1 + 189.1624 456.5 3 + 193.1552 484 3 + 207.1727 177.2 1 + 213.1126 181.1 1 + 239.1496 150.7 1 + 241.142 179 1 + 245.226 647.7 4 + 253.1428 173.1 1 + 263.2367 578.2 4 + 267.1569 152.8 1 + 269.176 198 1 + 283.1879 235 1 + 365.2692 575 4 + 424.3436 135925.9 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101306_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101306_FB57.txt new file mode 100644 index 00000000000..d8d15143357 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101306_FB57.txt @@ -0,0 +1,104 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101306_FB57 +RECORD_TITLE: 9(Z),12(Z)-octadecadienoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1013 +CH$NAME: 9(Z),12(Z)-octadecadienoyl-L-carnitine +CH$NAME: 3-octadeca-9,12-dienoyloxy-4-(trimethylazaniumyl)butanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C25H45NO4 +CH$EXACT_MASS: 423.3349 +CH$SMILES: CCCCCC=CCC=CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C +CH$IUPAC: InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3 +CH$LINK: CHEBI 181891 +CH$LINK: PUBCHEM CID:75598966 +CH$LINK: INCHIKEY MJLXQSQYKZWZCB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21238938 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1615 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 424.3439 +MS$FOCUSED_ION: PRECURSOR_M/Z 424.3421 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 321291 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-9000000000-63bc8451de5d0cc7e550 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0497 C4H7O+ 1 71.0491 7.88 + 79.054 C6H7+ 1 79.0542 -3.47 + 81.07 C6H9+ 1 81.0699 1.6 + 83.0481 C5H7O+ 1 83.0491 -12.23 + 83.0858 C6H11+ 1 83.0855 3.24 + 85.0285 C4H5O2+ 1 85.0284 0.77 + 91.0536 C7H7+ 1 91.0542 -6.82 + 93.0713 C7H9+ 1 93.0699 15.8 + 95.0852 C7H11+ 1 95.0855 -3.62 + 97.0635 C6H9O+ 1 97.0648 -13.69 + 97.1016 C7H13+ 1 97.1012 4.37 + 105.0699 C8H9+ 1 105.0699 0.52 + 107.0857 C8H11+ 1 107.0855 1.48 + 109.1009 C8H13+ 1 109.1012 -2.38 + 117.0705 C9H9+ 1 117.0699 5.56 + 119.0842 C9H11+ 1 119.0855 -10.72 + 121.1001 C9H13+ 1 121.1012 -8.66 + 123.1166 C9H15+ 1 123.1168 -1.78 + 129.0775 C6H11NO2+ 1 129.0784 -7.17 + 133.1008 C10H13+ 1 133.1012 -3.08 + 135.08 C9H11O+ 1 135.0804 -2.91 + 135.1169 C10H15+ 1 135.1168 0.45 + 137.0965 C9H13O+ 1 137.0961 2.82 + 137.1326 C10H17+ 1 137.1325 0.85 + 144.1016 C7H14NO2+ 1 144.1019 -2.03 + 147.1148 C11H15+ 1 147.1168 -13.6 + 165.1272 C11H17O+ 1 165.1274 -1.46 + 169.0855 C9H13O3+ 2 169.0859 -2.4 + 177.1295 C12H17O+ 1 177.1274 11.69 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 71.0497 167.5 2 + 79.054 1702.4 28 + 81.07 4368 73 + 83.0481 231.8 3 + 83.0858 1319.6 22 + 85.0285 59595.7 999 + 91.0536 1089.9 18 + 93.0713 882.9 14 + 95.0852 2751.4 46 + 97.0635 269.9 4 + 97.1016 281.1 4 + 105.0699 304.3 5 + 107.0857 792.9 13 + 109.1009 765.4 12 + 117.0705 115 1 + 119.0842 468 7 + 121.1001 124 2 + 123.1166 311.9 5 + 129.0775 722.3 12 + 133.1008 271.3 4 + 135.08 95.4 1 + 135.1169 113.9 1 + 137.0965 79.4 1 + 137.1326 142.7 2 + 144.1016 2198.3 36 + 147.1148 162.7 2 + 165.1272 126.6 2 + 169.0855 176.1 2 + 177.1295 108.6 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101316_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101316_2347.txt new file mode 100644 index 00000000000..1c91e9885ff --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101316_2347.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101316_2347 +RECORD_TITLE: 9(Z),12(Z)-octadecadienoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1013 +CH$NAME: 9(Z),12(Z)-octadecadienoyl-L-carnitine +CH$NAME: 3-octadeca-9,12-dienoyloxy-4-(trimethylazaniumyl)butanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C25H45NO4 +CH$EXACT_MASS: 423.3349 +CH$SMILES: CCCCCC=CCC=CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C +CH$IUPAC: InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3 +CH$LINK: CHEBI 181891 +CH$LINK: PUBCHEM CID:75598966 +CH$LINK: INCHIKEY MJLXQSQYKZWZCB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21238938 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-289 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.185 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 424.3441 +MS$FOCUSED_ION: PRECURSOR_M/Z 446.3241 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2000 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0pb9-0910000000-1ec27454fc4086a1f77b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 100.1103 C4H15NNa+ 3 100.1097 6.06 + 107.0724 C7H9N+ 3 107.073 -5.32 + 288.1616 C17H22NO3+ 2 288.1594 7.46 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 100.1103 253.5 988 + 107.0724 256.2 999 + 288.1616 93.3 363 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101316_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101316_9EE2.txt new file mode 100644 index 00000000000..4caeac81949 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101316_9EE2.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101316_9EE2 +RECORD_TITLE: 9(Z),12(Z)-octadecadienoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1013 +CH$NAME: 9(Z),12(Z)-octadecadienoyl-L-carnitine +CH$NAME: 3-octadeca-9,12-dienoyloxy-4-(trimethylazaniumyl)butanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C25H45NO4 +CH$EXACT_MASS: 423.3349 +CH$SMILES: CCCCCC=CCC=CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C +CH$IUPAC: InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3 +CH$LINK: CHEBI 181891 +CH$LINK: PUBCHEM CID:75598966 +CH$LINK: INCHIKEY MJLXQSQYKZWZCB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21238938 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 99-663 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.184 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 424.3439 +MS$FOCUSED_ION: PRECURSOR_M/Z 446.3241 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 82932 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-0009000000-8acc3ec5c86dcdcbf707 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 99.0424 C3H8NaO2+ 2 99.0417 8.07 + 107.0094 C4H4NaO2+ 1 107.0104 -8.87 + 125.0213 C4H6NaO3+ 3 125.0209 3.47 + 303.2288 C18H32NaO2+ 2 303.2295 -2.19 + 304.2343 C18H33NaO2+ 3 304.2373 -9.72 + 343.2539 C22H33NO2+ 3 343.2506 9.75 + 365.1508 C24H22NaO2+ 2 365.1512 -1.14 + 387.2508 C22H36NaO4+ 3 387.2506 0.61 + 388.2543 C22H37NaO4+ 5 388.2584 -10.7 + 390.2027 C23H29NNaO3+ 2 390.204 -3.14 + 446.3238 C25H45NNaO4+ 1 446.3241 -0.64 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 99.0424 217 12 + 107.0094 918.4 50 + 125.0213 134.8 7 + 303.2288 98.2 5 + 304.2343 148.1 8 + 343.2539 55.9 3 + 365.1508 126.1 6 + 387.2508 18012 999 + 388.2543 1949.2 108 + 390.2027 44.5 2 + 446.3238 1022.1 56 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101316_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101316_CC60.txt new file mode 100644 index 00000000000..2a456fd253e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101316_CC60.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101316_CC60 +RECORD_TITLE: 9(Z),12(Z)-octadecadienoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1013 +CH$NAME: 9(Z),12(Z)-octadecadienoyl-L-carnitine +CH$NAME: 3-octadeca-9,12-dienoyloxy-4-(trimethylazaniumyl)butanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C25H45NO4 +CH$EXACT_MASS: 423.3349 +CH$SMILES: CCCCCC=CCC=CCCCCCCCC(=O)OC(CC(=O)[O-])C[N+](C)(C)C +CH$IUPAC: InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3 +CH$LINK: CHEBI 181891 +CH$LINK: PUBCHEM CID:75598966 +CH$LINK: INCHIKEY MJLXQSQYKZWZCB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 21238938 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 104-447 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.185 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 424.3441 +MS$FOCUSED_ION: PRECURSOR_M/Z 446.3241 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12139 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-0209000000-52ae3511ff11be1bc421 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0111 C4H4NaO2+ 2 107.0104 6.56 + 166.0828 C7H13NNaO2+ 2 166.0838 -6.44 + 206.9895 C10H2NNaO3+ 1 206.9927 -15.23 + 282.973 C19NaO2+ 1 282.979 -21.3 + 304.988 C21NNaO+ 3 304.9872 2.63 + 343.0172 C25H4NaO+ 2 343.0154 5.19 + 387.2503 C22H36NaO4+ 3 387.2506 -0.64 + 388.256 C22H37NaO4+ 4 388.2584 -6.26 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 107.0111 480 213 + 166.0828 77.7 34 + 206.9895 85.2 37 + 282.973 61.1 27 + 304.988 46.8 20 + 343.0172 52.1 23 + 387.2503 2243.6 999 + 388.256 69.9 31 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101406_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101406_EF88.txt new file mode 100644 index 00000000000..2c92d00879b --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101406_EF88.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101406_EF88 +RECORD_TITLE: 2(E)-octenoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1014 +CH$NAME: 2(E)-octenoyl-L-carnitine +CH$NAME: 3-oct-2-enoyloxy-4-(trimethylazaniumyl)butanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C15H27NO4 +CH$EXACT_MASS: 285.1940 +CH$SMILES: CCCCCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C +CH$IUPAC: InChI=1S/C15H27NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h9-10,13H,5-8,11-12H2,1-4H3 +CH$LINK: PUBCHEM CID:77908887 +CH$LINK: INCHIKEY LOSHAHDSFZXVCT-UHFFFAOYSA-N +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1694 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.153 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 286.2019 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.2013 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 762484 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-9000000000-6e2fd428f4b76f51bc06 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0283 C3H5O2+ 1 73.0284 -2.1 + 79.0546 C6H7+ 1 79.0542 4.92 + 81.0698 C6H9+ 1 81.0699 -0.55 + 83.0846 C6H11+ 1 83.0855 -10.97 + 85.0282 C4H5O2+ 1 85.0284 -2.69 + 97.1009 C7H13+ 1 97.1012 -2.96 + 107.0858 C8H11+ 1 107.0855 2.65 + 125.0955 C8H13O+ 1 125.0961 -4.68 + 129.0781 C6H11NO2+ 1 129.0784 -2.73 + 143.107 C8H15O2+ 1 143.1067 2.6 + 144.1007 C7H14NO2+ 1 144.1019 -8.54 + 227.1275 C12H19O4+ 2 227.1278 -1.05 + 228.1317 C12H20O4+ 1 228.1356 -17.09 + 286.2016 C15H28NO4+ 1 286.2013 1.23 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 73.0283 8263.8 48 + 79.0546 776.6 4 + 81.0698 338.4 1 + 83.0846 380.4 2 + 85.0282 169319.8 999 + 97.1009 1130.8 6 + 107.0858 235.2 1 + 125.0955 5619.5 33 + 129.0781 236.9 1 + 143.107 4186.6 24 + 144.1007 2634.6 15 + 227.1275 1824.9 10 + 228.1317 251 1 + 286.2016 2196.7 12 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101406_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101406_F638.txt new file mode 100644 index 00000000000..407472d7766 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101406_F638.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101406_F638 +RECORD_TITLE: 2(E)-octenoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1014 +CH$NAME: 2(E)-octenoyl-L-carnitine +CH$NAME: 3-oct-2-enoyloxy-4-(trimethylazaniumyl)butanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C15H27NO4 +CH$EXACT_MASS: 285.1940 +CH$SMILES: CCCCCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C +CH$IUPAC: InChI=1S/C15H27NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h9-10,13H,5-8,11-12H2,1-4H3 +CH$LINK: PUBCHEM CID:77908887 +CH$LINK: INCHIKEY LOSHAHDSFZXVCT-UHFFFAOYSA-N +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1516 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.156 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 286.2021 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.2013 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 986191 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-9150000000-f8c27c281a77a06926b6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0283 C3H5O2+ 1 73.0284 -1.66 + 79.0536 C6H7+ 1 79.0542 -8.18 + 81.0705 C6H9+ 1 81.0699 7.75 + 85.0284 C4H5O2+ 1 85.0284 0.08 + 97.1012 C7H13+ 1 97.1012 0.42 + 101.0581 C5H9O2+ 1 101.0597 -15.94 + 107.0852 C8H11+ 1 107.0855 -2.91 + 125.0961 C8H13O+ 1 125.0961 -0.25 + 143.1064 C8H15O2+ 1 143.1067 -2.11 + 144.1014 C7H14NO2+ 1 144.1019 -3.74 + 227.1279 C12H19O4+ 2 227.1278 0.32 + 228.1313 C12H20O4+ 1 228.1356 -18.71 + 286.202 C15H28NO4+ 1 286.2013 2.63 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 73.0283 2576.3 18 + 79.0536 670.8 4 + 81.0705 363 2 + 85.0284 138891.9 999 + 97.1012 1466.1 10 + 101.0581 199 1 + 107.0852 338.8 2 + 125.0961 17607.4 126 + 143.1064 9080.6 65 + 144.1014 3515.4 25 + 227.1279 24020.2 172 + 228.1313 1907.7 13 + 286.202 54383.6 391 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101406_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101406_FB57.txt new file mode 100644 index 00000000000..89067664614 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101406_FB57.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101406_FB57 +RECORD_TITLE: 2(E)-octenoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1014 +CH$NAME: 2(E)-octenoyl-L-carnitine +CH$NAME: 3-oct-2-enoyloxy-4-(trimethylazaniumyl)butanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C15H27NO4 +CH$EXACT_MASS: 285.1940 +CH$SMILES: CCCCCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C +CH$IUPAC: InChI=1S/C15H27NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h9-10,13H,5-8,11-12H2,1-4H3 +CH$LINK: PUBCHEM CID:77908887 +CH$LINK: INCHIKEY LOSHAHDSFZXVCT-UHFFFAOYSA-N +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1578 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.155 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 286.2021 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.2013 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 344493 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-9000000000-79206e11f8a30a61b392 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0281 C3H5O2+ 1 73.0284 -4.28 + 79.0549 C6H7+ 1 79.0542 8.03 + 81.0701 C6H9+ 1 81.0699 3.05 + 83.0859 C6H11+ 1 83.0855 4.07 + 85.0285 C4H5O2+ 1 85.0284 0.79 + 93.0678 C7H9+ 1 93.0699 -22.64 + 98.0959 C6H12N+ 2 98.0964 -5.87 + 144.0992 C7H14NO2+ 1 144.1019 -18.89 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 73.0281 5995.9 79 + 79.0549 541.8 7 + 81.0701 611.9 8 + 83.0859 151.5 2 + 85.0285 75443.3 999 + 93.0678 139.2 1 + 98.0959 138.8 1 + 144.0992 340.9 4 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101416_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101416_2347.txt new file mode 100644 index 00000000000..18ed7156cea --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101416_2347.txt @@ -0,0 +1,46 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101416_2347 +RECORD_TITLE: 2(E)-octenoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1014 +CH$NAME: 2(E)-octenoyl-L-carnitine +CH$NAME: 3-oct-2-enoyloxy-4-(trimethylazaniumyl)butanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C15H27NO4 +CH$EXACT_MASS: 285.1940 +CH$SMILES: CCCCCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C +CH$IUPAC: InChI=1S/C15H27NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h9-10,13H,5-8,11-12H2,1-4H3 +CH$LINK: PUBCHEM CID:77908887 +CH$LINK: INCHIKEY LOSHAHDSFZXVCT-UHFFFAOYSA-N +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-101 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.183 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 286.202 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.1832 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 616 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0udi-0900000000-bcff694323ab516f4fe7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 100.1113 C6H14N+ 3 100.1121 -8.16 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 100.1113 167.9 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101416_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101416_9EE2.txt new file mode 100644 index 00000000000..1dfa131ee16 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101416_9EE2.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101416_9EE2 +RECORD_TITLE: 2(E)-octenoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1014 +CH$NAME: 2(E)-octenoyl-L-carnitine +CH$NAME: 3-oct-2-enoyloxy-4-(trimethylazaniumyl)butanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C15H27NO4 +CH$EXACT_MASS: 285.1940 +CH$SMILES: CCCCCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C +CH$IUPAC: InChI=1S/C15H27NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h9-10,13H,5-8,11-12H2,1-4H3 +CH$LINK: PUBCHEM CID:77908887 +CH$LINK: INCHIKEY LOSHAHDSFZXVCT-UHFFFAOYSA-N +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 103-450 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.185 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 286.2024 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.1832 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 61458 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0191000000-e6abb5a3032ae6da8adb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0105 C4H4NaO2+ 2 107.0104 1.62 + 114.0916 C6H12NO+ 2 114.0913 2.52 + 165.0857 C8H14NaO2+ 1 165.0886 -17.72 + 166.086 C9H12NO2+ 2 166.0863 -1.34 + 174.0866 C6H15NaO4+ 3 174.0863 2.17 + 249.1101 C12H18NaO4+ 3 249.1097 1.33 + 250.112 C13H16NO4+ 2 250.1074 18.48 + 266.1709 C13H25NNaO3+ 2 266.1727 -6.75 + 308.1826 C15H27NNaO4+ 1 308.1832 -2.02 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 107.0105 1475.6 122 + 114.0916 264 21 + 165.0857 83.1 6 + 166.086 215.6 17 + 174.0866 76.8 6 + 249.1101 11997.5 999 + 250.112 392 32 + 266.1709 93.1 7 + 308.1826 1483 123 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101416_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101416_CC60.txt new file mode 100644 index 00000000000..d44c4937ccd --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101416_CC60.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101416_CC60 +RECORD_TITLE: 2(E)-octenoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1014 +CH$NAME: 2(E)-octenoyl-L-carnitine +CH$NAME: 3-oct-2-enoyloxy-4-(trimethylazaniumyl)butanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C15H27NO4 +CH$EXACT_MASS: 285.1940 +CH$SMILES: CCCCCC=CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C +CH$IUPAC: InChI=1S/C15H27NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h9-10,13H,5-8,11-12H2,1-4H3 +CH$LINK: PUBCHEM CID:77908887 +CH$LINK: INCHIKEY LOSHAHDSFZXVCT-UHFFFAOYSA-N +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 98-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.181 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 286.2027 +MS$FOCUSED_ION: PRECURSOR_M/Z 308.1832 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2761 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0920000000-bf0b9ada099d219102de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0114 C4H4NaO2+ 2 107.0104 9.47 + 144.0984 C5H15NNaO2+ 2 144.0995 -7.91 + 249.1156 C15H16NNaO+ 3 249.1124 12.67 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 107.0114 391.2 999 + 144.0984 137.5 351 + 249.1156 172.8 441 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101527_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101527_9C9C.txt new file mode 100644 index 00000000000..f56904d6f1e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101527_9C9C.txt @@ -0,0 +1,179 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101527_9C9C +RECORD_TITLE: CL 14_1_14_1_14_1_15_1; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1015 +CH$NAME: CL 14_1_14_1_14_1_15_1 +CH$NAME: 1`-[1,2-di-(9Z-tetradecenoyl)-sn-glycero-3-phospho],3`-[1-(9Z-tetradecenoyl),2-(10Z-pentadecenoyl)-sn-glycero-3-phospho]-rac-glycerol +CH$NAME: [(2R)-1-[[3-[[(2R)-2,3-bis[[(Z)-tetradec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-pentadec-10-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C66H120O17P2 +CH$EXACT_MASS: 1246.8001 +CH$SMILES: P(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCC/C=C\CCCC)=O)(O)(OCC(O)([H])COP(OC[C@]([H])(OC(CCCCCCCC/C=C\CCCC)=O)COC(CCCCCCC/C=C\CCCC)=O)(O)=O)=O +CH$IUPAC: InChI=1S/C66H120O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-66(71)83-62(57-77-64(69)51-47-43-39-35-31-27-23-19-15-11-7-3)59-81-85(74,75)79-55-60(67)54-78-84(72,73)80-58-61(82-65(70)52-48-44-40-36-32-28-24-20-16-12-8-4)56-76-63(68)50-46-42-38-34-30-26-22-18-14-10-6-2/h17-24,60-62,67H,5-16,25-59H2,1-4H3,(H,72,73)(H,74,75)/b21-17-,22-18-,23-19-,24-20-/t60?,61-,62-/m1/s1 +CH$LINK: LIPIDMAPS LMGP12010003 +CH$LINK: PUBCHEM CID:24779566 +CH$LINK: INCHIKEY OIEUMLIZWTVHPY-VDZALVTCSA-N +CH$LINK: CHEMSPIDER 113379503 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1679 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.260 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 1245.7928 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 40302 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0f72-1194013100-e07a2bee49e698f66777 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9571 O3P- 1 78.9591 -24.58 + 152.9958 C3H6O5P- 2 152.9958 -0.52 + 165.0021 C8H7P2- 3 165.0028 -4.28 + 201.9854 C10H3O3P- 2 201.9825 13.98 + 218.7651 C3H103O3P- 2 218.765 0.21 + 224.0077 C6H9O7P- 4 224.0091 -6.34 + 224.8049 C3H110OP2- 1 224.8037 5.17 + 225.1883 H34O10P- 5 225.1895 -5.56 + 225.4588 H65O10- 3 225.4583 2.05 + 225.5509 C3H79O3P2- 3 225.551 -0.51 + 225.7357 C4H97O5- 3 225.7341 6.73 + 237.6252 C2H85O8- 2 237.625 0.88 + 237.6688 C7H90O2P- 3 237.6684 1.54 + 237.6917 C11H89O- 2 237.6919 -1 + 239.2028 C15H27O2- 6 239.2017 4.71 + 239.5549 C7H76O3P- 4 239.5538 4.92 + 239.6561 C6H87O5- 2 239.6559 1.01 + 251.6771 C4H91O7- 4 251.677 0.1 + 298.035 C12H10O9- 7 298.033 6.68 + 306.3263 C15H47O3P- 7 306.3268 -1.8 + 325.1852 C18H31OP2- 10 325.1856 -1.08 + 329.9025 C2H4O15P2- 4 329.9031 -1.7 + 341.5214 C9H73O10- 8 341.5209 1.26 + 342.6497 C9H91O7P- 8 342.6508 -3.22 + 361.1812 C24H25O3- 9 361.1809 0.79 + 361.2707 C9H47O9P2- 11 361.2701 1.64 + 361.4511 C3H70O14P- 9 361.4509 0.78 + 361.6587 C9H95O6P2- 9 361.6609 -6.29 + 362.0808 H28O17P2- 9 362.0807 0.26 + 362.5558 C20H75OP- 9 362.5561 -0.85 + 379.193 C3H41O15P2- 10 379.1926 1.04 + 380.1942 C10H38O10P2- 10 380.1946 -1.05 + 410.5707 C17H78O8- 13 410.5702 1.16 + 437.6137 C20H87O3P2- 12 437.6136 0.14 + 525.6525 C16H93O15- 15 525.652 0.88 + 587.3751 C17H65O16P2- 17 587.3753 -0.35 + 588.0184 C28H12O15- 17 588.0182 0.34 + 588.3057 C22H54O13P2- 17 588.3045 1.99 + 588.5098 C31H73O7P- 17 588.5099 -0.18 + 588.6071 C16H94O15P2- 17 588.6073 -0.45 + 588.6812 C18H102O13P2- 17 588.6801 1.8 + 601.3863 C32H58O8P- 17 601.3875 -1.92 + 601.51 C32H75O5P2- 18 601.5095 0.72 + 603.8568 C34H117OP2- 11 603.8585 -2.76 + 623.7355 C33H99O8- 18 623.7345 1.48 + 638.2606 C49H34O- 18 638.2615 -1.43 + 643.399 C34H60O9P- 18 643.398 1.43 + 656.6992 C29H102O9P2- 18 656.7005 -1.87 + 659.4665 C36H68O8P- 19 659.4657 1.24 + 687.3856 C28H65O14P2- 20 687.3855 0.19 + 721.7206 C44H98O4P- 21 721.7208 -0.36 + 723.3595 C37H55O14- 21 723.3597 -0.3 + 723.4097 C46H61O3P2- 20 723.4101 -0.64 + 732.5764 C52H77P- 20 732.5768 -0.59 + 741.5144 C45H75O4P2- 21 741.5146 -0.27 + 767.4394 C55H60OP- 22 767.4387 0.92 + 861.6847 C38H102O17P- 25 861.686 -1.58 + 871.2899 C61H45O2P2- 24 871.29 -0.19 + 949.6599 C47H98O16P- 24 949.6598 0.13 + 1005.5752 C61H81O12- 18 1005.5734 1.88 + 1019.605 C66H83O9- 19 1019.6043 0.74 + 1029.55 C59H82O13P- 16 1029.5499 0.1 + 1068.3128 C62H53O15P- 11 1068.3128 0.02 + 1127.696 C60H105O15P2- 8 1127.6934 2.29 + 1170.7136 C62H108O16P2- 5 1170.7118 1.51 + 1245.7928 C66H119O17P2- 1 1245.7928 0 +PK$NUM_PEAK: 66 +PK$PEAK: m/z int. rel.int. + 78.9571 77.4 82 + 152.9958 220 234 + 165.0021 20.1 21 + 201.9854 12 12 + 218.7651 23.3 24 + 224.0077 26.5 28 + 224.8049 40 42 + 225.1883 253.1 269 + 225.4588 47.3 50 + 225.5509 14.9 15 + 225.7357 21.9 23 + 237.6252 217.9 231 + 237.6688 29.7 31 + 237.6917 16.9 17 + 239.2028 173.9 185 + 239.5549 20.5 21 + 239.6561 15.8 16 + 251.6771 26 27 + 298.035 79.6 84 + 306.3263 12 12 + 325.1852 56.5 60 + 329.9025 28.3 30 + 341.5214 44.3 47 + 342.6497 36.4 38 + 361.1812 451 480 + 361.2707 23.2 24 + 361.4511 36.4 38 + 361.6587 25.7 27 + 362.0808 41.3 43 + 362.5558 49 52 + 379.193 101.5 108 + 380.1942 45 47 + 410.5707 12 12 + 437.6137 27.2 28 + 525.6525 42 44 + 587.3751 124.7 132 + 588.0184 15.5 16 + 588.3057 26 27 + 588.5098 17.7 18 + 588.6071 39.8 42 + 588.6812 20 21 + 601.3863 281.3 299 + 601.51 28.6 30 + 603.8568 30 31 + 623.7355 24.4 26 + 638.2606 57 60 + 643.399 83 88 + 656.6992 41.6 44 + 659.4665 25.9 27 + 687.3856 118.2 125 + 721.7206 25.2 26 + 723.3595 162.3 172 + 723.4097 32.1 34 + 732.5764 19.1 20 + 741.5144 98 104 + 767.4394 38.3 40 + 861.6847 16 17 + 871.2899 42 44 + 949.6599 12 12 + 1005.5752 30.8 32 + 1019.605 51.7 55 + 1029.55 62 66 + 1068.3128 23 24 + 1127.696 67.4 71 + 1170.7136 12 12 + 1245.7928 938.4 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101527_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101527_B8BB.txt new file mode 100644 index 00000000000..88c0fce2754 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101527_B8BB.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101527_B8BB +RECORD_TITLE: CL 14_1_14_1_14_1_15_1; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1015 +CH$NAME: CL 14_1_14_1_14_1_15_1 +CH$NAME: 1`-[1,2-di-(9Z-tetradecenoyl)-sn-glycero-3-phospho],3`-[1-(9Z-tetradecenoyl),2-(10Z-pentadecenoyl)-sn-glycero-3-phospho]-rac-glycerol +CH$NAME: [(2R)-1-[[3-[[(2R)-2,3-bis[[(Z)-tetradec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-pentadec-10-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C66H120O17P2 +CH$EXACT_MASS: 1246.8001 +CH$SMILES: P(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCC/C=C\CCCC)=O)(O)(OCC(O)([H])COP(OC[C@]([H])(OC(CCCCCCCC/C=C\CCCC)=O)COC(CCCCCCC/C=C\CCCC)=O)(O)=O)=O +CH$IUPAC: InChI=1S/C66H120O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-66(71)83-62(57-77-64(69)51-47-43-39-35-31-27-23-19-15-11-7-3)59-81-85(74,75)79-55-60(67)54-78-84(72,73)80-58-61(82-65(70)52-48-44-40-36-32-28-24-20-16-12-8-4)56-76-63(68)50-46-42-38-34-30-26-22-18-14-10-6-2/h17-24,60-62,67H,5-16,25-59H2,1-4H3,(H,72,73)(H,74,75)/b21-17-,22-18-,23-19-,24-20-/t60?,61-,62-/m1/s1 +CH$LINK: LIPIDMAPS LMGP12010003 +CH$LINK: PUBCHEM CID:24779566 +CH$LINK: INCHIKEY OIEUMLIZWTVHPY-VDZALVTCSA-N +CH$LINK: CHEMSPIDER 113379503 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1672 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.262 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 1245.7928 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25506 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0090000000-054ae75c3150d96fe548 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.9675 H3OP2- 1 80.9665 12.82 + 131.126 C4H19O4- 1 131.1289 -21.92 + 132.2068 C6H28O2- 1 132.2095 -20.39 + 147.665 CH87O3- 1 147.6661 -7.09 + 225.1831 C7H30O5P- 4 225.1836 -2.16 + 226.932 C7HO5P2- 2 226.9305 6.52 + 249.4499 C2H66O8P- 4 249.4501 -0.86 + 277.799 C2H110O7P- 3 277.7995 -1.71 + 297.049 C20H10OP- 8 297.0475 5.15 + 297.3913 CH63O10P2- 7 297.3902 3.72 + 325.1837 C7H34O11P- 10 325.1844 -2.17 + 327.5443 C6H81O7P2- 7 327.5463 -6.24 + 361.1828 C3H39O14P2- 10 361.1821 2.06 + 379.7586 C4H108O12P- 10 379.7584 0.45 + 540.489 C30H69O5P- 16 540.4888 0.31 + 618.066 C41H15O5P- 18 618.0663 -0.47 + 658.4147 C31H62O14- 20 658.4145 0.32 + 816.3803 C50H57O8P- 23 816.3797 0.8 + 838.7235 C44H103O11P- 24 838.7243 -1 + 913.393 C51H62O13P- 23 913.3934 -0.44 + 1088.71 C65H101O11P- 13 1088.7087 1.24 + 1245.7989 C66H119O17P2- 1 1245.7928 4.94 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 80.9675 37.2 17 + 131.126 44.4 20 + 132.2068 37.3 17 + 147.665 101.8 48 + 225.1831 57 26 + 226.932 34.5 16 + 249.4499 39 18 + 277.799 27.8 13 + 297.049 57.3 27 + 297.3913 49.1 23 + 325.1837 54.9 25 + 327.5443 27.1 12 + 361.1828 103.4 48 + 379.7586 23.8 11 + 540.489 23.1 10 + 618.066 78.9 37 + 658.4147 40.4 19 + 816.3803 35.7 16 + 838.7235 23.8 11 + 913.393 23.4 11 + 1088.71 48 22 + 1245.7989 2115.7 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101528_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101528_9CB7.txt new file mode 100644 index 00000000000..416e3495f7c --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101528_9CB7.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101528_9CB7 +RECORD_TITLE: CL 14_1_14_1_14_1_15_1; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1015 +CH$NAME: CL 14_1_14_1_14_1_15_1 +CH$NAME: 1`-[1,2-di-(9Z-tetradecenoyl)-sn-glycero-3-phospho],3`-[1-(9Z-tetradecenoyl),2-(10Z-pentadecenoyl)-sn-glycero-3-phospho]-rac-glycerol +CH$NAME: [(2R)-1-[[3-[[(2R)-2,3-bis[[(Z)-tetradec-9-enoyl]oxy]propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (Z)-pentadec-10-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C66H120O17P2 +CH$EXACT_MASS: 1246.8001 +CH$SMILES: P(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCC/C=C\CCCC)=O)(O)(OCC(O)([H])COP(OC[C@]([H])(OC(CCCCCCCC/C=C\CCCC)=O)COC(CCCCCCC/C=C\CCCC)=O)(O)=O)=O +CH$IUPAC: InChI=1S/C66H120O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-66(71)83-62(57-77-64(69)51-47-43-39-35-31-27-23-19-15-11-7-3)59-81-85(74,75)79-55-60(67)54-78-84(72,73)80-58-61(82-65(70)52-48-44-40-36-32-28-24-20-16-12-8-4)56-76-63(68)50-46-42-38-34-30-26-22-18-14-10-6-2/h17-24,60-62,67H,5-16,25-59H2,1-4H3,(H,72,73)(H,74,75)/b21-17-,22-18-,23-19-,24-20-/t60?,61-,62-/m1/s1 +CH$LINK: LIPIDMAPS LMGP12010003 +CH$LINK: PUBCHEM CID:24779566 +CH$LINK: INCHIKEY OIEUMLIZWTVHPY-VDZALVTCSA-N +CH$LINK: CHEMSPIDER 113379503 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 114-1690 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.244 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 1245.7928 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36657 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0190000000-4af0a262c71b47fd5635 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 122.3025 H42O5- 1 122.3038 -10.11 + 134.5198 H71O2P- 1 134.5197 0.7 + 134.5399 C4H70O- 1 134.5432 -24.33 + 144.8076 C2H104O- 1 144.8093 -11.43 + 144.8464 C3H108- 1 144.8457 5.36 + 176.4135 C6H57OP- 1 176.4153 -9.77 + 371.0724 C5H25O14P2- 9 371.0725 -0.23 + 404.9488 C5H11O17P2- 8 404.9477 2.72 + 428.4227 C27H56O3- 12 428.4235 -1.84 + 428.4692 C7H73O15P- 12 428.4693 -0.08 + 447.2761 C5H53O17P2- 13 447.2763 -0.53 + 468.9889 C21H11O9P2- 14 468.9884 1.07 + 477.4396 C10H70O16P- 14 477.4407 -2.31 + 540.2383 C16H45O17P- 16 540.24 -3.03 + 541.9865 C16H16O17P2- 15 541.9868 -0.55 + 553.9621 C34H3O7P- 12 553.9622 -0.15 + 601.3973 C43H54P- 16 601.3969 0.77 + 626.7579 C33H102O8- 18 626.758 -0.21 + 820.2311 C52H36O10- 22 820.2314 -0.39 + 849.2895 C44H50O15P- 24 849.2893 0.21 + 924.1606 C53H33O14P- 20 924.1613 -0.78 + 935.1263 C64H24O7P- 18 935.1265 -0.22 + 949.3914 C47H67O16P2- 19 949.391 0.45 + 986.9774 C63H8O12P- 12 986.9759 1.56 + 1070.7519 C56H112O14P2- 17 1070.7533 -1.3 + 1092.3826 C59H66O16P2- 9 1092.3832 -0.48 + 1110.3885 C66H64O12P2- 8 1110.3878 0.59 + 1202.5468 C65H88O17P2- 1 1202.5502 -2.81 + 1245.7892 C66H119O17P2- 1 1245.7928 -2.88 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 122.3025 35 13 + 134.5198 88 34 + 134.5399 39.2 15 + 144.8076 133.6 52 + 144.8464 22.1 8 + 176.4135 26.6 10 + 371.0724 40.5 15 + 404.9488 21.3 8 + 428.4227 123.8 48 + 428.4692 22.2 8 + 447.2761 39.1 15 + 468.9889 41.2 16 + 477.4396 24.4 9 + 540.2383 49 19 + 541.9865 30.3 11 + 553.9621 71.9 28 + 601.3973 35 13 + 626.7579 58 22 + 820.2311 13 5 + 849.2895 25 9 + 924.1606 73.2 28 + 935.1263 33 13 + 949.3914 68 26 + 986.9774 38 15 + 1070.7519 105.3 41 + 1092.3826 33 13 + 1110.3885 73.8 29 + 1202.5468 31.4 12 + 1245.7892 2531.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101627_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101627_9CB7.txt new file mode 100644 index 00000000000..307bfd738f8 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101627_9CB7.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101627_9CB7 +RECORD_TITLE: CL 14_1_22_1_22_1_22_1; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1016 +CH$NAME: CL 14_1_22_1_22_1_22_1 +CH$NAME: 1`-[1,2-di-(13Z-docosenoyl)-sn-glycero-3-phospho],3`-[1-(13Z-docosenoyl),2-(9Z-tetradecenoyl)-sn-glycero-3-phospho]-rac-glycerol +CH$NAME: [(2R)-2-[(Z)-docos-13-enoyl]oxy-3-[[3-[[(2R)-3-[(Z)-docos-13-enoyl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxypropyl] (Z)-docos-13-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C89H166O17P2 +CH$EXACT_MASS: 1569.1600 +CH$SMILES: P(OC[C@]([H])(OC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)(O)(OCC(O)([H])COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCC)=O)COC(CCCCCCCCCCC/C=C\CCCCCCCC)=O)(O)=O)=O +CH$IUPAC: InChI=1S/C89H166O17P2/c1-5-9-13-17-21-25-29-32-35-38-41-44-47-50-54-57-61-65-69-73-86(91)99-79-84(105-88(93)75-71-67-63-59-53-28-24-20-16-12-8-4)81-103-107(95,96)101-77-83(90)78-102-108(97,98)104-82-85(106-89(94)76-72-68-64-60-56-52-49-46-43-40-37-34-31-27-23-19-15-11-7-3)80-100-87(92)74-70-66-62-58-55-51-48-45-42-39-36-33-30-26-22-18-14-10-6-2/h20,24,32-37,83-85,90H,5-19,21-23,25-31,38-82H2,1-4H3,(H,95,96)(H,97,98)/b24-20-,35-32-,36-33-,37-34-/t83?,84-,85-/m1/s1 +CH$LINK: LIPIDMAPS LMGP12010005 +CH$LINK: PUBCHEM CID:9547188 +CH$LINK: INCHIKEY GFRCOIQJEYHQID-VIPLGEKESA-N +CH$LINK: CHEMSPIDER 7826131 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1606 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.338 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 1568.1528 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30973 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0gdi-0041091040-6fb1046373953894036b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 192.7238 H96O6- 2 192.7212 13.16 + 203.5984 C5H79O4- 2 203.5984 0.29 + 207.4348 C7H60O2P- 3 207.4336 5.62 + 215.2291 C3H35O9- 4 215.2287 1.87 + 256.1027 C16H17OP- 7 256.1023 1.85 + 256.1631 H34O10P2- 7 256.1633 -0.5 + 277.7605 C15H97- 5 277.7596 3.18 + 369.562 C22H73O2- 10 369.5616 1.09 + 386.218 C12H163OP2- 17 386.2185 -1.19 + 386.9422 C4H131O11P- 16 386.9435 -3.35 + 392.9441 C18H2O9P- 16 392.9442 -0.31 + 401.7175 C23H93O2- 12 401.7181 -1.57 + 486.9135 C22O12P- 20 486.9133 0.45 + 491.1776 C21H31O13- 26 491.177 1.16 + 502.4122 C11H67O17P- 14 502.4121 0.13 + 553.0253 C29H15O8P2- 31 553.0248 0.97 + 572.9156 C10H134O16P2- 23 572.9153 0.65 + 651.9915 C35H8O14- 38 651.992 -0.65 + 825.6105 C58H82OP- 24 825.6109 -0.5 + 851.4013 C50H59O12- 25 851.4012 0.09 + 928.1363 C66H26O3P2- 52 928.1363 0.04 + 1088.5267 C60H81O16P- 32 1088.5268 -0.11 + 1151.5362 C72H81O9P2- 32 1151.5361 0.1 + 1208.3508 C69H62O16P2- 24 1208.3519 -0.87 + 1321.5041 C88H74O10P- 19 1321.5025 1.23 + 1397.3038 C88H55O14P2- 6 1397.3073 -2.44 + 1504.1264 C84H161O17P2- 6 1504.1215 3.3 + 1565.1616 C89H162O17P2- 1 1565.1293 20.67 + 1568.1564 C89H165O17P2- 1 1568.1528 2.31 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 192.7238 26 59 + 203.5984 12 27 + 207.4348 12 27 + 215.2291 54.6 124 + 256.1027 42.9 97 + 256.1631 58.4 132 + 277.7605 60.3 136 + 369.562 28.5 64 + 386.218 17.3 39 + 386.9422 12 27 + 392.9441 21.2 48 + 401.7175 12 27 + 486.9135 12 27 + 491.1776 26.9 61 + 502.4122 91.6 207 + 553.0253 26.6 60 + 572.9156 36.6 83 + 651.9915 75.1 170 + 825.6105 102.6 232 + 851.4013 200.2 454 + 928.1363 58 131 + 1088.5267 60 136 + 1151.5362 43.6 98 + 1208.3508 86.6 196 + 1321.5041 40.2 91 + 1397.3038 18.5 41 + 1504.1264 37.3 84 + 1565.1616 23.2 52 + 1568.1564 440 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101727_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101727_9CB7.txt new file mode 100644 index 00000000000..5dd2cb69e45 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101727_9CB7.txt @@ -0,0 +1,119 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101727_9CB7 +RECORD_TITLE: CL 15_0_15_0_15_0_16_1; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1017 +CH$NAME: CL 15_0_15_0_15_0_16_1 +CH$NAME: 1`-[1,2-dipentadecanoyl-sn-glycero-3-phospho],3`-[1-pentadecanoyl,2-(9Z-hexadecenoyl)-sn-glycero-3-phospho]-rac-glycerol +CH$NAME: [(2R)-1-[[3-[[(2R)-2,3-di(pentadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C70H134O17P2 +CH$EXACT_MASS: 1308.9096 +CH$SMILES: P(OC[C@]([H])(OC(CCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCC)=O)(O)(OCC(O)([H])COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCCCCCCCCC)=O)(O)=O)=O +CH$IUPAC: InChI=1S/C70H134O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)87-66(61-81-68(73)55-51-47-43-39-35-31-27-23-19-15-11-7-3)63-85-89(78,79)83-59-64(71)58-82-88(76,77)84-62-65(86-69(74)56-52-48-44-40-36-32-28-24-20-16-12-8-4)60-80-67(72)54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25,29,64-66,71H,5-24,26-28,30-63H2,1-4H3,(H,76,77)(H,78,79)/b29-25-/t64?,65-,66-/m1/s1 +CH$LINK: LIPIDMAPS LMGP12010004 +CH$LINK: PUBCHEM CID:9547186 +CH$LINK: INCHIKEY QTELCXCAXKRKBX-IGVWBLRISA-N +CH$LINK: CHEMSPIDER 7826129 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 125-1601 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.290 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 1307.9023 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 23885 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0219000001-e013d518d522b3c16a60 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 125.9455 C4OP2- 1 125.943 20.1 + 129.2653 CH37O5- 1 129.2646 5.2 + 153.5462 H73O5- 1 153.5463 -0.92 + 182.2688 C4H38O6- 2 182.2674 7.9 + 236.7699 C3H106O2P2- 2 236.7674 10.57 + 255.2833 C14H40OP- 5 255.2822 4.01 + 259.7298 C4H100O5P- 4 259.7314 -5.98 + 261.4405 C3H67O6P2- 5 261.4418 -5.21 + 282.0696 C20H10O2- 7 282.0686 3.55 + 282.3074 C16H43OP- 6 282.3057 5.99 + 314.9306 CH126O11- 9 314.9306 0.07 + 321.6511 C3H95O8P2- 7 321.6508 1.03 + 341.7541 C19H97O- 6 341.7545 -1.13 + 368.4315 CH69O16P- 11 368.4329 -3.8 + 375.5743 H89O14P2- 10 375.5733 2.54 + 394.1712 C24H27O3P- 11 394.1703 2.27 + 457.1803 C32H25O3- 14 457.1809 -1.36 + 507.4029 C24H60O8P- 13 507.4031 -0.35 + 518.1101 C42H14- 16 518.1101 -0.04 + 551.8758 C17H125O10P2- 17 551.8753 0.82 + 553.7388 C20H107O9P2- 15 553.7396 -1.39 + 603.23 C38H36O5P- 18 603.2306 -0.93 + 736.8172 C47H109O2P- 21 736.8171 0.12 + 741.0215 C35H19O15P2- 23 741.0205 1.35 + 760.0626 C39H21O15P- 22 760.0624 0.29 + 807.2049 C40H40O16P- 25 807.2059 -1.33 + 905.0093 C67H5O6- 29 905.0092 0.12 + 918.774 C53H106O11- 27 918.7741 -0.06 + 941.8841 C69H113- 31 941.8848 -0.68 + 942.009 C70H7O4P- 27 942.0087 0.32 + 1003.7757 C67H103O6- 26 1003.776 -0.3 + 1049.7358 C56H105O17- 21 1049.7357 0.12 + 1059.5876 C61H89O11P2- 17 1059.5886 -0.95 + 1152.5885 C66H90O13P2- 11 1152.5862 1.96 + 1188.1387 C68H38O17P2- 1 1188.159 -17.07 + 1307.8979 C70H133O17P2- 1 1307.9023 -3.37 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 125.9455 43.6 39 + 129.2653 41.6 37 + 153.5462 138 124 + 182.2688 74.1 67 + 236.7699 43 38 + 255.2833 35.9 32 + 259.7298 28 25 + 261.4405 22 19 + 282.0696 36 32 + 282.3074 30 27 + 314.9306 27 24 + 321.6511 88.4 80 + 341.7541 93.9 85 + 368.4315 39.5 35 + 375.5743 43 38 + 394.1712 27.3 24 + 457.1803 28 25 + 507.4029 39 35 + 518.1101 26 23 + 551.8758 41 37 + 553.7388 27.1 24 + 603.23 26 23 + 736.8172 59 53 + 741.0215 30.2 27 + 760.0626 26.4 23 + 807.2049 21.9 19 + 905.0093 34 30 + 918.774 27.9 25 + 941.8841 81.7 74 + 942.009 97.9 88 + 1003.7757 35.3 31 + 1049.7358 45.3 41 + 1059.5876 63.6 57 + 1152.5885 23 20 + 1188.1387 84.7 76 + 1307.8979 1103.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101727_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101727_B8BB.txt new file mode 100644 index 00000000000..76a2b671013 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101727_B8BB.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101727_B8BB +RECORD_TITLE: CL 15_0_15_0_15_0_16_1; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1017 +CH$NAME: CL 15_0_15_0_15_0_16_1 +CH$NAME: 1`-[1,2-dipentadecanoyl-sn-glycero-3-phospho],3`-[1-pentadecanoyl,2-(9Z-hexadecenoyl)-sn-glycero-3-phospho]-rac-glycerol +CH$NAME: [(2R)-1-[[3-[[(2R)-2,3-di(pentadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C70H134O17P2 +CH$EXACT_MASS: 1308.9096 +CH$SMILES: P(OC[C@]([H])(OC(CCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCC)=O)(O)(OCC(O)([H])COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCCCCCCCCC)=O)(O)=O)=O +CH$IUPAC: InChI=1S/C70H134O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)87-66(61-81-68(73)55-51-47-43-39-35-31-27-23-19-15-11-7-3)63-85-89(78,79)83-59-64(71)58-82-88(76,77)84-62-65(86-69(74)56-52-48-44-40-36-32-28-24-20-16-12-8-4)60-80-67(72)54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25,29,64-66,71H,5-24,26-28,30-63H2,1-4H3,(H,76,77)(H,78,79)/b29-25-/t64?,65-,66-/m1/s1 +CH$LINK: LIPIDMAPS LMGP12010004 +CH$LINK: PUBCHEM CID:9547186 +CH$LINK: INCHIKEY QTELCXCAXKRKBX-IGVWBLRISA-N +CH$LINK: CHEMSPIDER 7826129 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 85-1667 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.308 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 1307.9023 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24520 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0139211000-0d40d4d681dda18b6eed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 90.9868 C2H5P2- 1 90.9872 -4.19 + 160.7655 CH100O3- 1 160.7678 -14.25 + 179.7717 CH105P2- 1 179.7697 11.09 + 203.6959 CH97O2P2- 2 203.6969 -4.89 + 207.5705 H80O6P- 2 207.5698 3.17 + 241.2184 C15H29O2- 6 241.2173 4.67 + 275.6095 CH89O7P2- 5 275.6089 2.35 + 278.7663 C15H98- 4 278.7674 -4 + 335.8821 C13H115O4- 5 335.8801 5.95 + 361.3457 C18H50O4P- 10 361.3452 1.21 + 413.4942 C25H65O3- 12 413.4939 0.79 + 413.5402 C5H82O15P- 12 413.5397 1.18 + 422.263 C10H48O12P2- 12 422.2626 0.9 + 467.2061 C31H33P2- 12 467.2063 -0.51 + 559.9886 C37H5O5P- 24 559.988 1.14 + 575.9773 C44HOP- 25 575.977 0.44 + 618.6374 C35H86O7- 17 618.6379 -0.84 + 619.4268 C29H63O13- 18 619.4274 -0.94 + 630.8214 C20H120O13P2- 18 630.821 0.69 + 633.2614 C36H42O8P- 18 633.2623 -1.45 + 736.9401 C43H124O6- 30 736.9403 -0.28 + 877.6069 C61H82O2P- 24 877.6058 1.22 + 920.5 C56H73O9P- 27 920.4998 0.22 + 1072.4639 C62H74O12P2- 18 1072.4661 -2.05 + 1108.3722 C66H62O12P2- 13 1108.3722 0.04 + 1167.005 C68H17O17P2- 2 1166.9946 8.86 + 1241.679 C67H103O17P2- 3 1241.6676 9.19 + 1307.8985 C70H133O17P2- 1 1307.9023 -2.91 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 90.9868 33.6 55 + 160.7655 14.9 24 + 179.7717 49 80 + 203.6959 25.4 41 + 207.5705 12 19 + 241.2184 36.2 59 + 275.6095 45 74 + 278.7663 23.4 38 + 335.8821 18.3 30 + 361.3457 132.1 217 + 413.4942 166 273 + 413.5402 21 34 + 422.263 16 26 + 467.2061 24.2 39 + 559.9886 34 56 + 575.9773 106.9 176 + 618.6374 45.9 75 + 619.4268 33 54 + 630.8214 23.8 39 + 633.2614 17.8 29 + 736.9401 24 39 + 877.6069 33.1 54 + 920.5 21.6 35 + 1072.4639 27 44 + 1108.3722 16 26 + 1167.005 73.8 121 + 1241.679 111.9 184 + 1307.8985 606.3 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101728_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101728_9C9C.txt new file mode 100644 index 00000000000..b92f5708add --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101728_9C9C.txt @@ -0,0 +1,193 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101728_9C9C +RECORD_TITLE: CL 15_0_15_0_15_0_16_1; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1017 +CH$NAME: CL 15_0_15_0_15_0_16_1 +CH$NAME: 1`-[1,2-dipentadecanoyl-sn-glycero-3-phospho],3`-[1-pentadecanoyl,2-(9Z-hexadecenoyl)-sn-glycero-3-phospho]-rac-glycerol +CH$NAME: [(2R)-1-[[3-[[(2R)-2,3-di(pentadecanoyloxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-3-pentadecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C70H134O17P2 +CH$EXACT_MASS: 1308.9096 +CH$SMILES: P(OC[C@]([H])(OC(CCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCC)=O)(O)(OCC(O)([H])COP(OC[C@]([H])(OC(CCCCCCC/C=C\CCCCCC)=O)COC(CCCCCCCCCCCCCC)=O)(O)=O)=O +CH$IUPAC: InChI=1S/C70H134O17P2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-70(75)87-66(61-81-68(73)55-51-47-43-39-35-31-27-23-19-15-11-7-3)63-85-89(78,79)83-59-64(71)58-82-88(76,77)84-62-65(86-69(74)56-52-48-44-40-36-32-28-24-20-16-12-8-4)60-80-67(72)54-50-46-42-38-34-30-26-22-18-14-10-6-2/h25,29,64-66,71H,5-24,26-28,30-63H2,1-4H3,(H,76,77)(H,78,79)/b29-25-/t64?,65-,66-/m1/s1 +CH$LINK: LIPIDMAPS LMGP12010004 +CH$LINK: PUBCHEM CID:9547186 +CH$LINK: INCHIKEY QTELCXCAXKRKBX-IGVWBLRISA-N +CH$LINK: CHEMSPIDER 7826129 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1565 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.282 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 1307.9023 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 46505 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0ar0-1319005100-37554f92357bb978d7d2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0051 C5HO- 1 77.0033 24.13 + 110.0447 C3H12P2- 1 110.042 24.34 + 143.5994 H79O4- 1 143.5984 7 + 147.7604 H99O3- 1 147.76 2.86 + 154.2479 C6H34O3- 1 154.2513 -22.1 + 167.1253 H24O7P- 2 167.1265 -6.98 + 173.069 C4H13O7- 3 173.0667 13.4 + 176.91 C5H116- 1 176.9083 9.74 + 227.845 C3H111O5- 3 227.8437 5.86 + 241.2149 C8H34O5P- 5 241.2149 0.06 + 241.2504 C9H38O4P- 3 241.2513 -3.93 + 241.2875 C10H42O3P- 3 241.2877 -0.98 + 241.5185 C2H74O7P- 2 241.5178 3.23 + 314.4435 C6H68O7P2- 7 314.4446 -3.53 + 315.4063 C15H55O5- 8 315.4055 2.66 + 315.4569 C20H59O- 6 315.4571 -0.69 + 315.4809 C3H72O11P- 7 315.4818 -2.76 + 318.7175 C16H95P- 6 318.7177 -0.56 + 332.3844 C11H57O7P- 9 332.3847 -1.02 + 335.6773 C11H91O7- 7 335.677 0.68 + 340.5004 C23H64- 8 340.5014 -2.73 + 340.733 C15H96O4- 6 340.7314 4.8 + 374.766 C16H103O3P- 9 374.765 2.66 + 377.2088 C7H37O16- 12 377.2087 0.36 + 377.2859 C6H51O12P2- 9 377.2861 -0.55 + 378.1106 C22H18O6- 11 378.1109 -0.78 + 395.2194 C7H39O17- 12 395.2193 0.28 + 395.2575 C19H40O6P- 11 395.2568 1.67 + 404.4235 C25H56O3- 11 404.4235 0 + 407.6929 H105O15P2- 12 407.6934 -1.23 + 432.8215 C12H112O11- 11 432.821 1.11 + 495.2403 C29H35O7- 15 495.2388 3.06 + 538.8753 C16H123O12P- 18 538.8758 -0.89 + 575.4431 C21H67O16- 17 575.4435 -0.57 + 615.7911 C26H113O8P2- 17 615.7916 -0.92 + 619.4267 C33H65O6P2- 18 619.4262 0.88 + 619.5349 C36H77O3P2- 17 619.5353 -0.71 + 619.9464 C22H132O12P- 29 619.9462 0.3 + 621.3278 C33H49O11- 19 621.328 -0.32 + 628.5433 C41H72O4- 18 628.5436 -0.51 + 631.4379 C20H73O16P2- 18 631.4379 0.02 + 632.1552 C44H25O3P- 18 632.1547 0.87 + 632.4621 C24H74O13P2- 18 632.461 1.65 + 633.1567 C40H25O8- 18 633.1555 1.84 + 681.2754 C37H47O8P2- 19 681.2752 0.39 + 687.4604 C37H68O9P- 19 687.4606 -0.4 + 687.5741 C26H89O14P2- 21 687.5733 1.14 + 700.5319 C29H81O15P- 19 700.5319 -0.01 + 743.0303 C42H17O10P2- 21 743.0302 0.06 + 755.4136 C43H65O7P2- 21 755.4211 -9.98 + 755.4397 C50H59O6- 22 755.4317 10.54 + 756.9047 C31H130O12P2- 24 756.9043 0.51 + 789.2205 C55H34O4P- 23 789.22 0.55 + 806.5466 C46H79O9P- 23 806.5467 -0.19 + 825.5975 C61H77O- 24 825.598 -0.57 + 867.7156 C59H96O2P- 25 867.7153 0.26 + 880.8663 C57H118OP2- 25 880.8663 0 + 899.0266 C69H8O2P- 24 899.0267 -0.16 + 908.5989 C44H93O16P- 25 908.6207 -23.92 + 908.6408 C44H93O16P- 24 908.6207 22.2 + 908.7669 C59H106O2P2- 26 908.7674 -0.53 + 941.4393 C57H66O10P- 25 941.4399 -0.68 + 1026.09 C58H28O15P2- 16 1026.0909 -0.88 + 1061.1663 C70H29O12- 15 1061.1664 -0.14 + 1097.1115 C68H25O16- 8 1097.1148 -3.01 + 1102.3329 C66H55O14P- 13 1102.3335 -0.49 + 1125.7267 C68H101O13- 15 1125.7248 1.7 + 1165.5114 C68H78O15P- 7 1165.5084 2.61 + 1165.5921 C67H91O13P2- 9 1165.594 -1.65 + 1172.5037 C63H82O17P2- 9 1172.5033 0.36 + 1172.5646 C68H85O15P- 7 1172.5632 1.26 + 1298.8124 C70H124O17P2- 1 1298.8319 -14.99 + 1307.8992 C70H133O17P2- 1 1307.9023 -2.44 +PK$NUM_PEAK: 73 +PK$PEAK: m/z int. rel.int. + 77.0051 131.1 185 + 110.0447 20.1 28 + 143.5994 63.4 89 + 147.7604 30 42 + 154.2479 74.1 104 + 167.1253 79 111 + 173.069 31.6 44 + 176.91 53.5 75 + 227.845 25.4 36 + 241.2149 165 233 + 241.2504 22.2 31 + 241.2875 13 18 + 241.5185 29 41 + 314.4435 31.1 44 + 315.4063 146.7 207 + 315.4569 17 24 + 315.4809 12 16 + 318.7175 13 18 + 332.3844 50.3 71 + 335.6773 68.4 96 + 340.5004 25 35 + 340.733 12 16 + 374.766 12.4 17 + 377.2088 259.1 366 + 377.2859 38.3 54 + 378.1106 26.8 37 + 395.2194 118.3 167 + 395.2575 17.8 25 + 404.4235 54.6 77 + 407.6929 48.2 68 + 432.8215 15.8 22 + 495.2403 14 19 + 538.8753 34.2 48 + 575.4431 19.6 27 + 615.7911 25.5 36 + 619.4267 340 481 + 619.5349 31.3 44 + 619.9464 40.1 56 + 621.3278 27.2 38 + 628.5433 48.9 69 + 631.4379 181 256 + 632.1552 44.5 63 + 632.4621 26.1 36 + 633.1567 54.8 77 + 681.2754 39.8 56 + 687.4604 94.2 133 + 687.5741 24.2 34 + 700.5319 70.2 99 + 743.0303 43.5 61 + 755.4136 66.2 93 + 755.4397 24.3 34 + 756.9047 33 46 + 789.2205 40.9 57 + 806.5466 19.2 27 + 825.5975 12 16 + 867.7156 13 18 + 880.8663 31.8 45 + 899.0266 18 25 + 908.5989 48 67 + 908.6408 13 18 + 908.7669 37.2 52 + 941.4393 36.1 51 + 1026.09 68.2 96 + 1061.1663 14 19 + 1097.1115 85.7 121 + 1102.3329 12 16 + 1125.7267 86 121 + 1165.5114 97.2 137 + 1165.5921 18.8 26 + 1172.5037 30.6 43 + 1172.5646 14.3 20 + 1298.8124 31.2 44 + 1307.8992 705.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101807_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101807_EF88.txt new file mode 100644 index 00000000000..79be1fa5631 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101807_EF88.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101807_EF88 +RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1018 +CH$NAME: N-Palmitoyl-D-sphingosine +CH$NAME: N-Palmitoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H67NO3 +CH$EXACT_MASS: 537.5121 +CH$SMILES: [H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1 +CH$LINK: CAS 24696-26-2 +CH$LINK: CHEBI 72959 +CH$LINK: LIPIDMAPS LMSP02010004 +CH$LINK: PUBCHEM CID:5283564 +CH$LINK: INCHIKEY YDNKGFDKKRUKPY-TURZORIXSA-N +CH$LINK: CHEMSPIDER 4446677 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-629 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 560.5032 +MS$FOCUSED_ION: PRECURSOR_M/Z 538.5194 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 195491 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0090000000-7f52a9ea9940a55d70ee +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0553 C6H7+ 1 79.0542 14.14 + 81.0712 C6H9+ 1 81.0699 15.71 + 82.0647 C5H8N+ 1 82.0651 -4.83 + 95.0874 C7H11+ 1 95.0855 19.53 + 96.0809 C6H10N+ 1 96.0808 0.95 + 111.1176 C8H15+ 1 111.1168 6.95 + 121.0995 C9H13+ 1 121.1012 -13.65 + 135.1164 C10H15+ 1 135.1168 -3.21 + 190.1699 C14H22+ 1 190.1716 -9.17 + 211.2075 C14H27O+ 1 211.2056 8.57 + 247.2432 C18H31+ 1 247.242 4.65 + 252.2687 C17H34N+ 2 252.2686 0.59 + 253.2698 C14H37O3+ 1 253.2737 -15.65 + 256.2626 C16H34NO+ 1 256.2635 -3.54 + 257.268 C16H35NO+ 1 257.2713 -12.82 + 262.2524 C18H32N+ 2 262.2529 -2.07 + 264.269 C18H34N+ 2 264.2686 1.73 + 265.2717 C15H37O3+ 2 265.2737 -7.67 + 268.2606 C17H34NO+ 1 268.2635 -10.65 + 282.2795 C18H36NO+ 1 282.2791 1.3 + 283.2821 C18H37NO+ 1 283.287 -17.06 + 284.2663 C18H36O2+ 1 284.271 -16.33 + 490.4937 C33H64NO+ 1 490.4982 -9.35 + 502.4994 C34H64NO+ 1 502.4982 2.29 + 503.5032 C34H65NO+ 1 503.5061 -5.62 + 520.5104 C34H66NO2+ 1 520.5088 3.11 + 521.5134 C34H67NO2+ 1 521.5166 -6.24 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 79.0553 241.8 6 + 81.0712 396.1 10 + 82.0647 571.7 15 + 95.0874 73.9 1 + 96.0809 256.9 6 + 111.1176 106.7 2 + 121.0995 262.1 7 + 135.1164 264.5 7 + 190.1699 38.9 1 + 211.2075 177.2 4 + 247.2432 114.2 3 + 252.2687 2839.6 76 + 253.2698 154.1 4 + 256.2626 502 13 + 257.268 256.6 6 + 262.2524 94.2 2 + 264.269 37271.2 999 + 265.2717 2162.6 57 + 268.2606 246.6 6 + 282.2795 3691.3 98 + 283.2821 568.7 15 + 284.2663 85.7 2 + 490.4937 234.8 6 + 502.4994 708.4 18 + 503.5032 138.3 3 + 520.5104 2022.6 54 + 521.5134 88.5 2 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101807_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101807_F638.txt new file mode 100644 index 00000000000..2dd62e6b68f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101807_F638.txt @@ -0,0 +1,109 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101807_F638 +RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1018 +CH$NAME: N-Palmitoyl-D-sphingosine +CH$NAME: N-Palmitoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H67NO3 +CH$EXACT_MASS: 537.5121 +CH$SMILES: [H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1 +CH$LINK: CAS 24696-26-2 +CH$LINK: CHEBI 72959 +CH$LINK: LIPIDMAPS LMSP02010004 +CH$LINK: PUBCHEM CID:5283564 +CH$LINK: INCHIKEY YDNKGFDKKRUKPY-TURZORIXSA-N +CH$LINK: CHEMSPIDER 4446677 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1413 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.185 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 560.503 +MS$FOCUSED_ION: PRECURSOR_M/Z 538.5194 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 212443 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0229-0080090000-37fe871fa4e4db0d9d3e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0844 C5H11+ 1 71.0855 -16.22 + 77.0378 C6H5+ 1 77.0386 -9.74 + 81.0696 C6H9+ 1 81.0699 -3.17 + 82.0639 C5H8N+ 2 82.0651 -14.45 + 89.0599 C4H9O2+ 1 89.0597 2.2 + 95.0728 C6H9N+ 1 95.073 -1.82 + 95.0853 C7H11+ 1 95.0855 -2.33 + 107.0829 C8H11+ 1 107.0855 -24.79 + 109.1033 C8H13+ 1 109.1012 19.34 + 121.1014 C9H13+ 1 121.1012 2.19 + 129.1265 C8H17O+ 1 129.1274 -7.22 + 135.1159 C10H15+ 1 135.1168 -6.92 + 191.1058 C12H15O2+ 1 191.1067 -4.38 + 209.1214 C15H15N+ 2 209.1199 7.38 + 247.2429 C18H31+ 1 247.242 3.48 + 248.2381 C17H30N+ 2 248.2373 3.28 + 252.2683 C17H34N+ 2 252.2686 -1.14 + 256.2628 C16H34NO+ 1 256.2635 -2.55 + 264.269 C18H34N+ 2 264.2686 1.64 + 265.2725 C15H37O3+ 2 265.2737 -4.59 + 280.2642 C18H34NO+ 1 280.2635 2.44 + 282.2802 C18H36NO+ 1 282.2791 3.89 + 283.2841 C18H37NO+ 1 283.287 -10.17 + 374.988 C26HNO3+ 1 374.9951 -18.86 + 490.4962 C33H64NO+ 1 490.4982 -4.15 + 491.499 C33H65NO+ 1 491.5061 -14.31 + 502.5001 C34H64NO+ 1 502.4982 3.66 + 503.4994 C34H65NO+ 1 503.5061 -13.18 + 520.5086 C34H66NO2+ 1 520.5088 -0.45 + 521.5124 C34H67NO2+ 1 521.5166 -8.06 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 71.0844 69.5 3 + 77.0378 147 6 + 81.0696 89 4 + 82.0639 160.4 7 + 89.0599 43 1 + 95.0728 66.1 3 + 95.0853 93.4 4 + 107.0829 226.9 10 + 109.1033 147.5 6 + 121.1014 92.6 4 + 129.1265 201.7 9 + 135.1159 82.8 3 + 191.1058 192 8 + 209.1214 24.3 1 + 247.2429 63.1 2 + 248.2381 56.9 2 + 252.2683 1752.2 80 + 256.2628 152 6 + 264.269 20143.2 927 + 265.2725 1386.3 63 + 280.2642 264.3 12 + 282.2802 1772 81 + 283.2841 367.1 16 + 374.988 49.4 2 + 490.4962 996.3 45 + 491.499 396.2 18 + 502.5001 1985.2 91 + 503.4994 553 25 + 520.5086 21704.6 999 + 521.5124 4447.7 204 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101807_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101807_FB57.txt new file mode 100644 index 00000000000..05eb4c02350 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101807_FB57.txt @@ -0,0 +1,125 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101807_FB57 +RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1018 +CH$NAME: N-Palmitoyl-D-sphingosine +CH$NAME: N-Palmitoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H67NO3 +CH$EXACT_MASS: 537.5121 +CH$SMILES: [H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1 +CH$LINK: CAS 24696-26-2 +CH$LINK: CHEBI 72959 +CH$LINK: LIPIDMAPS LMSP02010004 +CH$LINK: PUBCHEM CID:5283564 +CH$LINK: INCHIKEY YDNKGFDKKRUKPY-TURZORIXSA-N +CH$LINK: CHEMSPIDER 4446677 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-776 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 560.5034 +MS$FOCUSED_ION: PRECURSOR_M/Z 538.5194 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 139437 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-3090000000-b9df024785b11978bccf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0647 C4H8N+ 1 70.0651 -6.62 + 79.0539 C6H7+ 1 79.0542 -3.84 + 81.07 C6H9+ 1 81.0699 1.23 + 82.0655 C5H8N+ 1 82.0651 4.94 + 83.0491 C5H7O+ 1 83.0491 -0.43 + 83.0853 C6H11+ 1 83.0855 -2.93 + 84.079 C2H12O3+ 2 84.0781 10.35 + 85.1029 C6H13+ 1 85.1012 20.21 + 86.0614 C4H8NO+ 1 86.06 15.43 + 88.0762 C4H10NO+ 1 88.0757 5.71 + 93.0695 C7H9+ 1 93.0699 -3.99 + 94.0631 C3H10O3+ 2 94.0624 7.27 + 95.0847 C7H11+ 1 95.0855 -9.16 + 96.0819 C6H10N+ 1 96.0808 11.73 + 100.0756 C5H10NO+ 1 100.0757 -1.3 + 105.0682 C8H9+ 1 105.0699 -15.94 + 107.0852 C8H11+ 1 107.0855 -2.63 + 109.1019 C8H13+ 1 109.1012 6.31 + 121.1034 C9H13+ 1 121.1012 17.95 + 123.1156 C9H15+ 1 123.1168 -9.57 + 124.1136 C8H14N+ 1 124.1121 12.15 + 135.1163 C10H15+ 1 135.1168 -3.6 + 149.1317 C11H17+ 1 149.1325 -5.2 + 168.1737 C11H22N+ 2 168.1747 -5.75 + 177.1603 C13H21+ 1 177.1638 -19.36 + 184.2038 C9H28O3+ 2 184.2033 2.52 + 221.2232 C16H29+ 1 221.2264 -14.2 + 222.2232 C15H28N+ 2 222.2216 6.87 + 250.2516 C17H32N+ 2 250.2529 -5.14 + 252.2682 C17H34N+ 2 252.2686 -1.31 + 253.2683 C14H37O3+ 1 253.2737 -21.41 + 256.2655 C16H34NO+ 1 256.2635 7.95 + 262.2496 C15H34O3+ 2 262.2502 -2.36 + 264.2693 C18H34N+ 2 264.2686 2.76 + 265.2734 C15H37O3+ 2 265.2737 -1.31 + 282.2791 C18H36NO+ 1 282.2791 -0.11 + 283.2838 C18H37NO+ 1 283.287 -11.02 + 391.1422 C31H19+ 3 391.1481 -15.26 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 70.0647 444.6 21 + 79.0539 564.8 26 + 81.07 1214.4 57 + 82.0655 5431.9 256 + 83.0491 309.2 14 + 83.0853 136.7 6 + 84.079 160.3 7 + 85.1029 199 9 + 86.0614 118.7 5 + 88.0762 133.5 6 + 93.0695 644.4 30 + 94.0631 160.7 7 + 95.0847 803.2 37 + 96.0819 811.6 38 + 100.0756 110 5 + 105.0682 50.3 2 + 107.0852 438.9 20 + 109.1019 196.8 9 + 121.1034 413.5 19 + 123.1156 180.5 8 + 124.1136 278.2 13 + 135.1163 199.5 9 + 149.1317 294.2 13 + 168.1737 222 10 + 177.1603 85.1 4 + 184.2038 82.9 3 + 221.2232 92.2 4 + 222.2232 49.2 2 + 250.2516 48.9 2 + 252.2682 884 41 + 253.2683 132.2 6 + 256.2655 328.7 15 + 262.2496 176.6 8 + 264.2693 21119.6 999 + 265.2734 1719.6 81 + 282.2791 1560.4 73 + 283.2838 64.1 3 + 391.1422 37.2 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101811_E098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101811_E098.txt new file mode 100644 index 00000000000..9de7b9b5b54 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101811_E098.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101811_E098 +RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1018 +CH$NAME: N-Palmitoyl-D-sphingosine +CH$NAME: N-Palmitoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H67NO3 +CH$EXACT_MASS: 537.5121 +CH$SMILES: [H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1 +CH$LINK: CAS 24696-26-2 +CH$LINK: CHEBI 72959 +CH$LINK: LIPIDMAPS LMSP02010004 +CH$LINK: PUBCHEM CID:5283564 +CH$LINK: INCHIKEY YDNKGFDKKRUKPY-TURZORIXSA-N +CH$LINK: CHEMSPIDER 4446677 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-522 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 520.5108 +MS$FOCUSED_ION: PRECURSOR_M/Z 520.5088 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 123238 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03k9-0090040000-46bb678fec3687dbbaa9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.4177 C2H53N+ 1 91.4173 5.08 + 109.1003 C8H13+ 1 109.1012 -8.27 + 121.0997 C9H13+ 1 121.1012 -12.47 + 133.0858 C9H11N+ 1 133.0886 -20.82 + 177.1115 C11H15NO+ 1 177.1148 -18.73 + 197.1898 C13H25O+ 1 197.19 -0.79 + 211.2053 C14H27O+ 1 211.2056 -1.61 + 252.2686 C17H34N+ 1 252.2686 0.09 + 256.264 C16H34NO+ 1 256.2635 1.89 + 264.2697 C18H34N+ 1 264.2686 4.41 + 265.2731 C18H35N+ 1 265.2764 -12.47 + 282.281 C18H36NO+ 1 282.2791 6.41 + 299.2644 C21H33N+ 1 299.2608 12.11 + 490.4973 C33H64NO+ 1 490.4982 -1.98 + 491.5056 C33H65NO+ 1 491.5061 -0.98 + 502.4993 C34H64NO+ 1 502.4982 2.01 + 503.5012 C34H65NO+ 1 503.5061 -9.67 + 520.5101 C34H66NO2+ 1 520.5088 2.45 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 91.4177 66.3 4 + 109.1003 201 13 + 121.0997 183.3 12 + 133.0858 106.7 7 + 177.1115 203 13 + 197.1898 106.1 7 + 211.2053 188.7 12 + 252.2686 548.3 36 + 256.264 265.9 17 + 264.2697 15124.5 999 + 265.2731 1410.2 93 + 282.281 2133.1 140 + 299.2644 29.9 1 + 490.4973 641.6 42 + 491.5056 114 7 + 502.4993 1095.6 72 + 503.5012 427.1 28 + 520.5101 8800 581 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101812_1273.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101812_1273.txt new file mode 100644 index 00000000000..dc10a3038ad --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101812_1273.txt @@ -0,0 +1,109 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101812_1273 +RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1018 +CH$NAME: N-Palmitoyl-D-sphingosine +CH$NAME: N-Palmitoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H67NO3 +CH$EXACT_MASS: 537.5121 +CH$SMILES: [H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1 +CH$LINK: CAS 24696-26-2 +CH$LINK: CHEBI 72959 +CH$LINK: LIPIDMAPS LMSP02010004 +CH$LINK: PUBCHEM CID:5283564 +CH$LINK: INCHIKEY YDNKGFDKKRUKPY-TURZORIXSA-N +CH$LINK: CHEMSPIDER 4446677 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1067 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.154 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 560.5028 +MS$FOCUSED_ION: PRECURSOR_M/Z 520.5088 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 112136 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0090000000-fffdf6dedc3a42dfa272 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0857 C5H11+ 1 71.0855 1.99 + 82.065 C5H8N+ 1 82.0651 -2.14 + 83.0852 C6H11+ 1 83.0855 -3.52 + 89.0577 C4H9O2+ 1 89.0597 -22.01 + 93.0712 C7H9+ 1 93.0699 14.41 + 94.0659 C6H8N+ 1 94.0651 7.7 + 97.1013 C7H13+ 1 97.1012 1.02 + 109.0992 C8H13+ 1 109.1012 -18.27 + 111.1155 C8H15+ 1 111.1168 -12.09 + 121.1016 C9H13+ 1 121.1012 3.8 + 135.114 C10H15+ 1 135.1168 -21 + 137.1295 C10H17+ 1 137.1325 -21.8 + 149.1344 C11H17+ 1 149.1325 12.83 + 198.2238 C13H28N+ 1 198.2216 11.16 + 211.2058 C14H27O+ 1 211.2056 0.91 + 252.2687 C17H34N+ 1 252.2686 0.66 + 253.2753 C17H35N+ 1 253.2764 -4.25 + 256.263 C16H34NO+ 1 256.2635 -1.98 + 257.2659 C16H35NO+ 1 257.2713 -20.93 + 264.2686 C18H34N+ 1 264.2686 0.02 + 265.2717 C18H35N+ 1 265.2764 -17.82 + 281.0529 C19H7NO2+ 2 281.0471 20.57 + 282.2778 C18H36NO+ 1 282.2791 -4.91 + 283.2856 C18H37NO+ 1 283.287 -4.85 + 294.193 C21H26O+ 1 294.1978 -16.51 + 381.1701 C26H23NO2+ 2 381.1723 -5.92 + 490.4977 C33H64NO+ 1 490.4982 -1.12 + 502.4989 C34H64NO+ 1 502.4982 1.25 + 503.5045 C34H65NO+ 1 503.5061 -3.2 + 520.5078 C34H66NO2+ 1 520.5088 -1.89 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 71.0857 817.1 40 + 82.065 152.1 7 + 83.0852 107.1 5 + 89.0577 337.7 16 + 93.0712 162.2 8 + 94.0659 96.4 4 + 97.1013 127.3 6 + 109.0992 88.2 4 + 111.1155 138.1 6 + 121.1016 44 2 + 135.114 217.9 10 + 137.1295 68.9 3 + 149.1344 43.3 2 + 198.2238 258.4 12 + 211.2058 62.7 3 + 252.2687 1883 93 + 253.2753 234.2 11 + 256.263 240.6 11 + 257.2659 62.4 3 + 264.2686 20226.8 999 + 265.2717 2093.5 103 + 281.0529 41 2 + 282.2778 2745.7 135 + 283.2856 181.5 8 + 294.193 62.4 3 + 381.1701 34 1 + 490.4977 242 11 + 502.4989 260 12 + 503.5045 83.6 4 + 520.5078 410 20 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101812_A098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101812_A098.txt new file mode 100644 index 00000000000..9c9fec07be3 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101812_A098.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101812_A098 +RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1018 +CH$NAME: N-Palmitoyl-D-sphingosine +CH$NAME: N-Palmitoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H67NO3 +CH$EXACT_MASS: 537.5121 +CH$SMILES: [H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1 +CH$LINK: CAS 24696-26-2 +CH$LINK: CHEBI 72959 +CH$LINK: LIPIDMAPS LMSP02010004 +CH$LINK: PUBCHEM CID:5283564 +CH$LINK: INCHIKEY YDNKGFDKKRUKPY-TURZORIXSA-N +CH$LINK: CHEMSPIDER 4446677 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-739 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.152 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 560.5031 +MS$FOCUSED_ION: PRECURSOR_M/Z 520.5088 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 75548 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-5090000000-54420f5d86cf31491752 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0647 C4H8N+ 1 70.0651 -6.32 + 71.0854 C5H11+ 1 71.0855 -1.51 + 77.0381 C6H5+ 1 77.0386 -6.35 + 79.0546 C6H7+ 1 79.0542 5.21 + 80.061 C6H8+ 1 80.0621 -13.38 + 81.0694 C6H9+ 1 81.0699 -5.97 + 82.0652 C5H8N+ 1 82.0651 1.25 + 83.0858 C6H11+ 1 83.0855 3.01 + 84.0802 C5H10N+ 1 84.0808 -7.2 + 85.1 C6H13+ 1 85.1012 -13.77 + 86.0618 C4H8NO+ 1 86.06 20.01 + 91.0534 C7H7+ 1 91.0542 -9.37 + 95.0726 C6H9N+ 1 95.073 -3.34 + 95.0858 C7H11+ 1 95.0855 2.75 + 96.0803 C6H10N+ 1 96.0808 -5.16 + 107.0857 C8H11+ 1 107.0855 1.35 + 109.1009 C8H13+ 1 109.1012 -2.48 + 110.0957 C7H12N+ 1 110.0964 -6.18 + 116.1062 C6H14NO+ 1 116.107 -6.94 + 121.0997 C9H13+ 1 121.1012 -11.85 + 123.1155 C9H15+ 1 123.1168 -10.44 + 135.1169 C10H15+ 1 135.1168 0.18 + 156.1734 C10H22N+ 1 156.1747 -8.39 + 236.276 C14H36O2+ 1 236.271 21.21 + 252.2696 C17H34N+ 1 252.2686 4.1 + 253.2719 C17H35N+ 1 253.2764 -17.97 + 254.2838 C17H36N+ 1 254.2842 -1.87 + 256.2605 C16H34NO+ 1 256.2635 -11.53 + 264.2695 C18H34N+ 1 264.2686 3.49 + 280.2604 C18H34NO+ 1 280.2635 -10.9 + 282.2783 C18H36NO+ 1 282.2791 -2.91 + 323.355 C22H45N+ 1 323.3547 1.08 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 70.0647 174.6 16 + 71.0854 993.9 96 + 77.0381 88.8 8 + 79.0546 226.6 21 + 80.061 212.2 20 + 81.0694 627.4 60 + 82.0652 2872.5 278 + 83.0858 209.6 20 + 84.0802 64.7 6 + 85.1 92.2 8 + 86.0618 199.7 19 + 91.0534 104.2 10 + 95.0726 218 21 + 95.0858 705.1 68 + 96.0803 493 47 + 107.0857 183 17 + 109.1009 313.1 30 + 110.0957 113.2 10 + 116.1062 37.2 3 + 121.0997 211.3 20 + 123.1155 117.1 11 + 135.1169 146.5 14 + 156.1734 76 7 + 236.276 35.3 3 + 252.2696 224.6 21 + 253.2719 179.5 17 + 254.2838 54.1 5 + 256.2605 97.3 9 + 264.2695 10300.9 999 + 280.2604 59.6 5 + 282.2783 407.1 39 + 323.355 29.1 2 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101816_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101816_2347.txt new file mode 100644 index 00000000000..d247a4e2dde --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101816_2347.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101816_2347 +RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1018 +CH$NAME: N-Palmitoyl-D-sphingosine +CH$NAME: N-Palmitoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H67NO3 +CH$EXACT_MASS: 537.5121 +CH$SMILES: [H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1 +CH$LINK: CAS 24696-26-2 +CH$LINK: CHEBI 72959 +CH$LINK: LIPIDMAPS LMSP02010004 +CH$LINK: PUBCHEM CID:5283564 +CH$LINK: INCHIKEY YDNKGFDKKRUKPY-TURZORIXSA-N +CH$LINK: CHEMSPIDER 4446677 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 95-562 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.152 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 560.5031 +MS$FOCUSED_ION: PRECURSOR_M/Z 560.5013 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2066 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0094070000-d2ed9926dfd438f4fd8b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 202.0504 C11H8NO3+ 2 202.0499 2.72 + 260.1987 C15H27NNaO+ 2 260.1985 0.85 + 350.3138 C21H43NaO2+ 3 350.3155 -5.06 + 560.504 C34H67NNaO3+ 1 560.5013 4.87 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 202.0504 40.1 285 + 260.1987 123.7 882 + 350.3138 89.9 641 + 560.504 140 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101816_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101816_CC60.txt new file mode 100644 index 00000000000..3fd89d2a1dc --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101816_CC60.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101816_CC60 +RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1018 +CH$NAME: N-Palmitoyl-D-sphingosine +CH$NAME: N-Palmitoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H67NO3 +CH$EXACT_MASS: 537.5121 +CH$SMILES: [H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1 +CH$LINK: CAS 24696-26-2 +CH$LINK: CHEBI 72959 +CH$LINK: LIPIDMAPS LMSP02010004 +CH$LINK: PUBCHEM CID:5283564 +CH$LINK: INCHIKEY YDNKGFDKKRUKPY-TURZORIXSA-N +CH$LINK: CHEMSPIDER 4446677 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 222-563 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.154 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 560.5028 +MS$FOCUSED_ION: PRECURSOR_M/Z 560.5013 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 274381 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0000090000-d54f8e9346928eda1390 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 222.1438 C11H21NNaO2+ 3 222.1464 -12.12 + 560.5022 C34H67NNaO3+ 1 560.5013 1.5 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 222.1438 171.7 2 + 560.5022 58081.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101817_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101817_9EE2.txt new file mode 100644 index 00000000000..a456c073366 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101817_9EE2.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101817_9EE2 +RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1018 +CH$NAME: N-Palmitoyl-D-sphingosine +CH$NAME: N-Palmitoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H67NO3 +CH$EXACT_MASS: 537.5121 +CH$SMILES: [H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1 +CH$LINK: CAS 24696-26-2 +CH$LINK: CHEBI 72959 +CH$LINK: LIPIDMAPS LMSP02010004 +CH$LINK: PUBCHEM CID:5283564 +CH$LINK: INCHIKEY YDNKGFDKKRUKPY-TURZORIXSA-N +CH$LINK: CHEMSPIDER 4446677 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 221-619 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 520.5108 +MS$FOCUSED_ION: PRECURSOR_M/Z 560.5013 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 445654 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0000090000-07f8a12829ecc366e775 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 542.4883 C34H65NNaO2+ 1 542.4908 -4.58 + 560.5035 C34H67NNaO3+ 1 560.5013 3.81 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 542.4883 105.7 1 + 560.5035 84460.3 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101827_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101827_9C9C.txt new file mode 100644 index 00000000000..e0bf8f723d4 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101827_9C9C.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101827_9C9C +RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1018 +CH$NAME: N-Palmitoyl-D-sphingosine +CH$NAME: N-Palmitoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H67NO3 +CH$EXACT_MASS: 537.5121 +CH$SMILES: [H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1 +CH$LINK: CAS 24696-26-2 +CH$LINK: CHEBI 72959 +CH$LINK: LIPIDMAPS LMSP02010004 +CH$LINK: PUBCHEM CID:5283564 +CH$LINK: INCHIKEY YDNKGFDKKRUKPY-TURZORIXSA-N +CH$LINK: CHEMSPIDER 4446677 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 80-1529 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.147 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 596.5277 +MS$FOCUSED_ION: PRECURSOR_M/Z 536.5048 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 41160 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001r-0090000000-506ebe260f570159973a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 94.0287 C5H4NO- 1 94.0298 -12.38 + 107.0492 C7H7O- 1 107.0502 -9.91 + 152.9948 C10HO2- 1 152.9982 -22.52 + 206.0581 C14H8NO- 1 206.0611 -14.91 + 209.1921 C14H25O- 1 209.1911 5.02 + 235.2045 C16H27O- 1 235.2067 -9.41 + 237.2226 C16H29O- 1 237.2224 0.78 + 238.2222 C15H28NO- 1 238.2176 19.08 + 239.2362 C16H31O- 1 239.238 -7.85 + 242.3839 C15H48N- 1 242.3792 19.12 + 253.2551 C17H33O- 1 253.2537 5.38 + 254.2497 C16H32NO- 1 254.2489 3.05 + 255.2312 C16H31O2- 1 255.233 -6.89 + 266.2474 C17H32NO- 1 266.2489 -5.66 + 266.2994 C19H38- 1 266.2979 5.55 + 268.2629 C17H34NO- 1 268.2646 -6.31 + 280.2648 C18H34NO- 1 280.2646 0.8 + 294.2363 C22H30- 1 294.2353 3.3 + 295.253 C18H33NO2- 1 295.2517 4.59 + 296.3857 C18H50NO- 1 296.3898 -13.87 + 297.1469 C19H21O3- 2 297.1496 -9.08 + 336.3792 C24H48- 2 336.3762 8.94 + 450.4737 C30H60NO- 2 450.468 12.54 + 459.4543 C32H59O- 3 459.4571 -6.1 + 488.4807 C33H62NO- 1 488.4837 -6.17 + 489.4905 C33H63NO- 1 489.4915 -2.08 + 504.4775 C33H62NO2- 1 504.4786 -2.27 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 94.0287 118 44 + 107.0492 61.8 23 + 152.9948 141.2 53 + 206.0581 38.2 14 + 209.1921 39.3 14 + 235.2045 116.1 44 + 237.2226 2163.6 824 + 238.2222 191.5 72 + 239.2362 73.3 27 + 242.3839 18 6 + 253.2551 185 70 + 254.2497 426.9 162 + 255.2312 221.1 84 + 266.2474 332.3 126 + 266.2994 30.5 11 + 268.2629 100.6 38 + 280.2648 2621.8 999 + 294.2363 134.6 51 + 295.253 49.4 18 + 296.3857 20 7 + 297.1469 40.2 15 + 336.3792 27.1 10 + 450.4737 27.8 10 + 459.4543 45.2 17 + 488.4807 290 110 + 489.4905 50.6 19 + 504.4775 171.5 65 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101827_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101827_9CB7.txt new file mode 100644 index 00000000000..360b26b1017 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101827_9CB7.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101827_9CB7 +RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1018 +CH$NAME: N-Palmitoyl-D-sphingosine +CH$NAME: N-Palmitoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H67NO3 +CH$EXACT_MASS: 537.5121 +CH$SMILES: [H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1 +CH$LINK: CAS 24696-26-2 +CH$LINK: CHEBI 72959 +CH$LINK: LIPIDMAPS LMSP02010004 +CH$LINK: PUBCHEM CID:5283564 +CH$LINK: INCHIKEY YDNKGFDKKRUKPY-TURZORIXSA-N +CH$LINK: CHEMSPIDER 4446677 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 86-1698 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 596.5276 +MS$FOCUSED_ION: PRECURSOR_M/Z 536.5048 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 61369 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-0010090000-3f4689fdc52d6da80373 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 103.1022 C5H13NO- 1 103.1003 18.73 + 133.1469 C7H19NO- 1 133.1472 -1.98 + 155.0841 C12H11- 1 155.0866 -16 + 237.2205 C16H29O- 1 237.2224 -8.11 + 254.2472 C16H32NO- 1 254.2489 -6.64 + 255.2299 C16H31O2- 1 255.233 -11.89 + 263.2367 C18H31O- 1 263.238 -5.16 + 264.2385 C17H30NO- 1 264.2333 19.88 + 268.2599 C17H34NO- 1 268.2646 -17.42 + 279.122 C22H15- 2 279.1179 14.63 + 280.2637 C18H34NO- 1 280.2646 -3.17 + 281.511 C18H65- 1 281.5092 6.53 + 296.2564 C18H34NO2- 2 296.2595 -10.32 + 298.2754 C18H36NO2- 1 298.2752 0.89 + 364.2604 C25H34NO- 1 364.2646 -11.53 + 406.1929 C29H26O2- 1 406.1938 -2.37 + 488.4879 C33H62NO- 2 488.4837 8.53 + 501.4815 C34H63NO- 1 501.4915 -19.89 + 504.4801 C33H62NO2- 2 504.4786 3.02 + 506.4943 C33H64NO2- 2 506.4943 0.05 + 507.5048 C33H65NO2- 1 507.5021 5.34 + 536.5058 C34H66NO3- 1 536.5048 1.78 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 103.1022 24.2 3 + 133.1469 36.2 4 + 155.0841 167.1 21 + 237.2205 233.4 29 + 254.2472 89.5 11 + 255.2299 47.3 5 + 263.2367 95.9 12 + 264.2385 34.3 4 + 268.2599 91.4 11 + 279.122 14.3 1 + 280.2637 792 99 + 281.511 19.1 2 + 296.2564 127.8 16 + 298.2754 70.1 8 + 364.2604 29.9 3 + 406.1929 51.8 6 + 488.4879 123.9 15 + 501.4815 78.2 9 + 504.4801 135.5 17 + 506.4943 319.9 40 + 507.5048 104.7 13 + 536.5058 7919.4 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101827_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101827_B8BB.txt new file mode 100644 index 00000000000..b5b14e9cd6a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101827_B8BB.txt @@ -0,0 +1,109 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101827_B8BB +RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1018 +CH$NAME: N-Palmitoyl-D-sphingosine +CH$NAME: N-Palmitoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H67NO3 +CH$EXACT_MASS: 537.5121 +CH$SMILES: [H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1 +CH$LINK: CAS 24696-26-2 +CH$LINK: CHEBI 72959 +CH$LINK: LIPIDMAPS LMSP02010004 +CH$LINK: PUBCHEM CID:5283564 +CH$LINK: INCHIKEY YDNKGFDKKRUKPY-TURZORIXSA-N +CH$LINK: CHEMSPIDER 4446677 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 91-1644 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 596.5275 +MS$FOCUSED_ION: PRECURSOR_M/Z 536.5048 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 64423 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0019-0090050000-f8f68eaf8a97d1066005 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 225.2173 C15H29O- 1 225.2224 -22.62 + 236.2179 C16H28O- 2 236.2146 14.31 + 237.222 C16H29O- 1 237.2224 -1.84 + 238.2273 C16H30O- 1 238.2302 -12.11 + 238.4421 C14H56N- 2 238.4418 0.97 + 251.237 C17H31O- 1 251.238 -4.19 + 254.2479 C16H32NO- 1 254.2489 -4.02 + 254.4543 C11H60NO3- 2 254.4579 -14.13 + 255.2361 C16H31O2- 1 255.233 12.49 + 256.235 C16H32O2- 1 256.2408 -22.45 + 263.2358 C18H31O- 1 263.238 -8.54 + 264.2401 C18H32O- 1 264.2459 -21.65 + 266.2536 C17H32NO- 1 266.2489 17.48 + 280.2647 C18H34NO- 1 280.2646 0.5 + 284.209 C20H28O- 2 284.2146 -19.47 + 296.2598 C18H34NO2- 1 296.2595 0.92 + 296.3119 C20H40O- 2 296.3085 11.58 + 296.3404 C21H44- 1 296.3448 -15.09 + 298.275 C18H36NO2- 1 298.2752 -0.49 + 299.2783 C22H35- 2 299.2744 12.93 + 401.1499 C29H21O2- 2 401.1547 -12.06 + 450.2192 C31H30O3- 2 450.22 -1.97 + 450.4816 C31H62O- 2 450.4806 2.27 + 488.4872 C33H62NO- 2 488.4837 7.28 + 504.4786 C33H62NO2- 2 504.4786 0.03 + 505.4764 C33H63NO2- 1 505.4864 -19.91 + 506.4933 C33H64NO2- 1 506.4943 -1.94 + 507.5007 C33H65NO2- 1 507.5021 -2.75 + 518.4907 C34H64NO2- 1 518.4943 -6.81 + 536.5063 C34H66NO3- 1 536.5048 2.69 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 225.2173 80 28 + 236.2179 53.1 18 + 237.222 1895.7 669 + 238.2273 57.5 20 + 238.4421 36.8 12 + 251.237 155.6 54 + 254.2479 577.1 203 + 254.4543 119.7 42 + 255.2361 451.9 159 + 256.235 99.1 34 + 263.2358 473.2 167 + 264.2401 83.3 29 + 266.2536 24.1 8 + 280.2647 2666.6 941 + 284.209 26.7 9 + 296.2598 273.9 96 + 296.3119 54.6 19 + 296.3404 38.8 13 + 298.275 159 56 + 299.2783 164.3 57 + 401.1499 16 5 + 450.2192 42.2 14 + 450.4816 87.3 30 + 488.4872 159.7 56 + 504.4786 251.3 88 + 505.4764 54 19 + 506.4933 692.6 244 + 507.5007 237 83 + 518.4907 163 57 + 536.5063 2830.2 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101831_187B.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101831_187B.txt new file mode 100644 index 00000000000..719c3cf69b5 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101831_187B.txt @@ -0,0 +1,215 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101831_187B +RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1018 +CH$NAME: N-Palmitoyl-D-sphingosine +CH$NAME: N-Palmitoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H67NO3 +CH$EXACT_MASS: 537.5121 +CH$SMILES: [H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1 +CH$LINK: CAS 24696-26-2 +CH$LINK: CHEBI 72959 +CH$LINK: LIPIDMAPS LMSP02010004 +CH$LINK: PUBCHEM CID:5283564 +CH$LINK: INCHIKEY YDNKGFDKKRUKPY-TURZORIXSA-N +CH$LINK: CHEMSPIDER 4446677 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1675 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.147 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 596.5277 +MS$FOCUSED_ION: PRECURSOR_M/Z 596.5259 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 294891 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001r-0090000000-08275b0be5568013c179 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.0229 C4H4O2- 1 84.0217 14.67 + 95.0486 C6H7O- 1 95.0502 -17.74 + 95.0714 C3H11O3- 1 95.0714 -0.01 + 105.2664 C2H35NO2- 1 105.2673 -9.28 + 128.1466 C8H18N- 1 128.1445 16.91 + 170.0855 C8H12NO3- 1 170.0823 19.09 + 207.2113 C15H27- 1 207.2118 -2.68 + 209.1901 C14H25O- 1 209.1911 -4.92 + 217.1324 C10H19NO4- 1 217.132 1.82 + 219.2107 C16H27- 1 219.2118 -5.34 + 219.2605 C13H33NO- 1 219.2568 16.93 + 220.214 C8H30NO5- 1 220.2129 4.97 + 221.252 C13H33O2- 2 221.2486 15.53 + 221.2751 C13H35NO- 2 221.2724 12.35 + 223.5051 C9H67O3- 1 223.5096 -19.8 + 225.2208 C15H29O- 1 225.2224 -7.03 + 225.2514 C8H35NO5- 2 225.2521 -2.83 + 226.225 C15H30O- 1 226.2302 -23.08 + 230.4208 C8H56NO4- 1 230.4215 -3 + 235.2077 C16H27O- 1 235.2067 4.07 + 237.2222 C16H29O- 1 237.2224 -0.85 + 238.2253 C16H30O- 1 238.2302 -20.72 + 238.3268 C15H42O- 2 238.3241 11.1 + 238.4419 C14H56N- 3 238.4418 0.35 + 239.2408 C16H31O- 2 239.238 11.34 + 249.2158 C16H27NO- 1 249.2098 24.09 + 250.2532 C17H32N- 2 250.254 -3.44 + 251.2566 C14H35O3- 2 251.2592 -10.25 + 252.0842 C19H10N- 3 252.0819 9.16 + 253.2534 C17H33O- 1 253.2537 -1.09 + 254.2484 C16H32NO- 2 254.2489 -2.01 + 255.2337 C16H31O2- 1 255.233 2.94 + 256.2341 C15H30NO2- 1 256.2282 22.91 + 263.238 C18H31O- 1 263.238 -0.17 + 264.2408 C18H32O- 1 264.2459 -19.25 + 265.2514 C18H33O- 1 265.2537 -8.69 + 266.2498 C17H32NO- 2 266.2489 3.18 + 267.2535 C14H35O4- 2 267.2541 -2.15 + 268.2663 C17H34NO- 2 268.2646 6.46 + 278.2469 C15H34O4- 2 278.2463 2.19 + 278.4905 C11H66O5- 3 278.4916 -3.85 + 278.5316 C15H68NO- 2 278.5306 3.6 + 279.2527 C15H35O4- 2 279.2541 -4.96 + 280.2643 C18H34NO- 2 280.2646 -0.95 + 281.2662 C15H37O4- 2 281.2697 -12.63 + 281.513 C11H69O5- 3 281.515 -7.31 + 287.1046 C20H15O2- 1 287.1078 -10.92 + 294.2404 C15H34O5- 3 294.2412 -2.76 + 294.4352 C16H56NO2- 2 294.4317 12.01 + 294.534 C16H70O2- 1 294.5381 -14.15 + 295.2486 C15H35O5- 3 295.249 -1.46 + 296.2589 C18H34NO2- 2 296.2595 -2.07 + 297.2616 C22H33- 3 297.2588 9.49 + 298.2739 C18H36NO2- 3 298.2752 -4.08 + 298.3472 C20H44N- 3 298.3479 -2.44 + 310.271 C16H38O5- 3 310.2725 -4.79 + 321.2665 C20H35NO2- 3 321.2673 -2.58 + 354.3879 C24H50O- 2 354.3867 3.23 + 356.3052 C25H40O- 1 356.3085 -9.08 + 393.2262 C29H29O- 2 393.2224 9.76 + 398.4538 C23H60NO3- 2 398.4579 -10.3 + 414.1801 C27H26O4- 3 414.1837 -8.48 + 430.5074 C29H66O- 3 430.5119 -10.56 + 448.5226 C29H68O2- 2 448.5225 0.27 + 458.3976 C27H54O5- 3 458.3977 -0.08 + 461.478 C28H63NO3- 2 461.4813 -7.2 + 470.4764 C26H64NO5- 4 470.479 -5.5 + 479.135 C36H17NO- 2 479.1316 7.14 + 487.287 C35H37NO- 2 487.2881 -2.21 + 488.4829 C33H62NO- 2 488.4837 -1.58 + 489.4917 C33H63NO- 2 489.4915 0.3 + 490.041 C35H8NO3- 1 490.051 -20.37 + 490.5014 C33H64NO- 3 490.4993 4.22 + 503.5321 C31H69NO3- 3 503.5283 7.53 + 504.4813 C33H62NO2- 3 504.4786 5.31 + 505.1443 C35H21O4- 2 505.1445 -0.55 + 505.4805 C30H65O5- 3 505.4837 -6.4 + 506.4938 C33H64NO2- 2 506.4943 -0.88 + 507.498 C30H67O5- 3 507.4994 -2.74 + 514.4837 C31H64NO4- 2 514.4841 -0.71 + 526.3165 C35H42O4- 1 526.3089 14.61 + 536.5017 C34H66NO3- 1 536.5048 -5.85 + 548.3736 C35H50NO4- 2 548.3745 -1.71 +PK$NUM_PEAK: 83 +PK$PEAK: m/z int. rel.int. + 84.0229 100.5 4 + 95.0486 220.4 10 + 95.0714 33 1 + 105.2664 36.3 1 + 128.1466 48.6 2 + 170.0855 124.4 5 + 207.2113 77.6 3 + 209.1901 53.2 2 + 217.1324 28.7 1 + 219.2107 30.3 1 + 219.2605 25.8 1 + 220.214 29.7 1 + 221.252 68.9 3 + 221.2751 26.4 1 + 223.5051 26.2 1 + 225.2208 220.3 10 + 225.2514 46.3 2 + 226.225 32 1 + 230.4208 54 2 + 235.2077 312.4 14 + 237.2222 13128.3 615 + 238.2253 1007.5 47 + 238.3268 58 2 + 238.4419 63.6 2 + 239.2408 95.9 4 + 249.2158 108.3 5 + 250.2532 250.9 11 + 251.2566 61.4 2 + 252.0842 33.1 1 + 253.2534 1027.2 48 + 254.2484 4180.6 196 + 255.2337 1652.4 77 + 256.2341 253 11 + 263.238 1550.6 72 + 264.2408 368.1 17 + 265.2514 130.5 6 + 266.2498 1010.3 47 + 267.2535 25 1 + 268.2663 609.6 28 + 278.2469 326.2 15 + 278.4905 67.2 3 + 278.5316 109 5 + 279.2527 56.7 2 + 280.2643 21303.8 999 + 281.2662 1371.3 64 + 281.513 85.7 4 + 287.1046 23 1 + 294.2404 164.4 7 + 294.4352 29.4 1 + 294.534 66.4 3 + 295.2486 301.5 14 + 296.2589 2759.8 129 + 297.2616 27.1 1 + 298.2739 77.7 3 + 298.3472 30.9 1 + 310.271 274.1 12 + 321.2665 126.9 5 + 354.3879 42.8 2 + 356.3052 23.3 1 + 393.2262 44.5 2 + 398.4538 66.2 3 + 414.1801 30.3 1 + 430.5074 102 4 + 448.5226 24.5 1 + 458.3976 31.4 1 + 461.478 22.8 1 + 470.4764 108.1 5 + 479.135 34 1 + 487.287 24.7 1 + 488.4829 1645.4 77 + 489.4917 679.2 31 + 490.041 34.7 1 + 490.5014 116.3 5 + 503.5321 116.2 5 + 504.4813 902.2 42 + 505.1443 72.2 3 + 505.4805 270.9 12 + 506.4938 1067.5 50 + 507.498 115.4 5 + 514.4837 46.4 2 + 526.3165 50.9 2 + 536.5017 507.9 23 + 548.3736 84.1 3 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101831_3B51.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101831_3B51.txt new file mode 100644 index 00000000000..81abfa6f291 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101831_3B51.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101831_3B51 +RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1018 +CH$NAME: N-Palmitoyl-D-sphingosine +CH$NAME: N-Palmitoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H67NO3 +CH$EXACT_MASS: 537.5121 +CH$SMILES: [H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1 +CH$LINK: CAS 24696-26-2 +CH$LINK: CHEBI 72959 +CH$LINK: LIPIDMAPS LMSP02010004 +CH$LINK: PUBCHEM CID:5283564 +CH$LINK: INCHIKEY YDNKGFDKKRUKPY-TURZORIXSA-N +CH$LINK: CHEMSPIDER 4446677 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 75-1690 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 596.5276 +MS$FOCUSED_ION: PRECURSOR_M/Z 596.5259 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 581850 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-0000090000-c1bb91343168e22a53a0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 119.4608 C5H59- 1 119.4622 -12.25 + 167.0737 C12H9N- 2 167.074 -1.91 + 237.2221 C16H29O- 1 237.2224 -1.12 + 254.2485 C16H32NO- 2 254.2489 -1.67 + 255.2315 C16H31O2- 1 255.233 -5.5 + 263.2362 C18H31O- 1 263.238 -6.87 + 264.241 C18H32O- 1 264.2459 -18.47 + 280.2644 C18H34NO- 2 280.2646 -0.5 + 281.2697 C15H37O4- 2 281.2697 -0.08 + 296.2597 C18H34NO2- 2 296.2595 0.74 + 298.2737 C15H38O5- 3 298.2725 4.05 + 372.4208 C24H54NO- 2 372.4211 -0.7 + 502.2331 C34H32NO3- 1 502.2388 -11.22 + 504.4834 C33H62NO2- 3 504.4786 9.41 + 506.492 C30H66O5- 2 506.4916 0.83 + 521.3283 C33H45O5- 2 521.3272 2.09 + 533.2192 C34H31NO5- 1 533.2208 -2.86 + 533.3709 C35H49O4- 1 533.3636 13.71 + 533.487 C34H63NO3- 2 533.4813 10.54 + 534.0354 C36H8NO5- 1 534.0408 -10.18 + 536.5056 C34H66NO3- 2 536.5048 1.48 + 537.5082 C34H67NO3- 1 537.5126 -8.32 + 539.4284 C35H57NO3- 1 539.4344 -11.1 + 596.5236 C36H70NO5- 1 596.5259 -3.91 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 119.4608 84.2 1 + 167.0737 137.1 1 + 237.2221 644 7 + 254.2485 763.3 9 + 255.2315 124.8 1 + 263.2362 501.1 6 + 264.241 194.3 2 + 280.2644 1939.9 23 + 281.2697 233.6 2 + 296.2597 553.8 6 + 298.2737 295.3 3 + 372.4208 93.3 1 + 502.2331 178.1 2 + 504.4834 267.3 3 + 506.492 738.9 9 + 521.3283 142.6 1 + 533.2192 122.6 1 + 533.3709 103 1 + 533.487 95.4 1 + 534.0354 123.4 1 + 536.5056 81317.7 999 + 537.5082 14106.6 173 + 539.4284 95 1 + 596.5236 452.7 5 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101831_D0B8.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101831_D0B8.txt new file mode 100644 index 00000000000..4076abc3699 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101831_D0B8.txt @@ -0,0 +1,125 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101831_D0B8 +RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1018 +CH$NAME: N-Palmitoyl-D-sphingosine +CH$NAME: N-Palmitoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H67NO3 +CH$EXACT_MASS: 537.5121 +CH$SMILES: [H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1 +CH$LINK: CAS 24696-26-2 +CH$LINK: CHEBI 72959 +CH$LINK: LIPIDMAPS LMSP02010004 +CH$LINK: PUBCHEM CID:5283564 +CH$LINK: INCHIKEY YDNKGFDKKRUKPY-TURZORIXSA-N +CH$LINK: CHEMSPIDER 4446677 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1691 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 596.5275 +MS$FOCUSED_ION: PRECURSOR_M/Z 596.5259 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 496560 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-0030090000-d74b6b04f11d5ea48a2d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 87.103 C2H15O3- 1 87.1027 4.26 + 206.3909 C13H50- 1 206.3918 -4.54 + 226.4875 C7H64NO4- 1 226.4841 14.89 + 237.2219 C16H29O- 1 237.2224 -1.86 + 239.2357 C16H31O- 1 239.238 -9.86 + 243.1604 C13H23O4- 2 243.1602 0.99 + 254.2492 C16H32NO- 2 254.2489 1.06 + 255.2317 C16H31O2- 1 255.233 -5 + 263.2384 C18H31O- 1 263.238 1.54 + 264.2451 C18H32O- 1 264.2459 -2.92 + 266.2487 C17H32NO- 2 266.2489 -0.75 + 268.264 C17H34NO- 2 268.2646 -2.37 + 279.2463 C14H33NO4- 1 279.2415 17.23 + 280.2643 C18H34NO- 2 280.2646 -1.12 + 281.2684 C15H37O4- 2 281.2697 -4.86 + 296.2603 C18H34NO2- 2 296.2595 2.83 + 298.2753 C18H36NO2- 2 298.2752 0.53 + 299.2757 C22H35- 3 299.2744 4.12 + 306.2828 C20H36NO- 2 306.2802 8.25 + 346.2058 C20H28NO4- 1 346.2024 9.77 + 368.2467 C20H34NO5- 3 368.2442 6.79 + 408.1382 C30H18NO- 2 408.1394 -3.02 + 477.4584 C31H59NO2- 3 477.4551 6.75 + 488.4862 C33H62NO- 3 488.4837 5.13 + 489.4753 C29H63NO4- 2 489.4763 -1.93 + 500.1986 C34H28O4- 2 500.1993 -1.46 + 504.4793 C33H62NO2- 3 504.4786 1.36 + 505.4841 C30H65O5- 2 505.4837 0.66 + 506.4959 C33H64NO2- 3 506.4943 3.31 + 507.4981 C30H67O5- 3 507.4994 -2.57 + 518.502 C35H66O2- 3 518.5068 -9.26 + 519.4898 C30H65NO5- 4 519.4868 5.78 + 533.1204 C35H19NO5- 1 533.1269 -12.09 + 533.2326 C35H33O5- 2 533.2333 -1.47 + 536.5061 C34H66NO3- 2 536.5048 2.33 + 537.5103 C34H67NO3- 1 537.5126 -4.4 + 539.5286 C34H69NO3- 1 539.5283 0.65 + 579.3941 C36H53NO5- 1 579.3929 2.04 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 87.103 81 1 + 206.3909 54.1 1 + 226.4875 49.6 1 + 237.2219 5322.9 107 + 239.2357 94.4 1 + 243.1604 106.7 2 + 254.2492 2168.3 43 + 255.2317 1320.2 26 + 263.2384 2252.6 45 + 264.2451 259.1 5 + 266.2487 57 1 + 268.264 223.9 4 + 279.2463 112.5 2 + 280.2643 9795.2 197 + 281.2684 720.3 14 + 296.2603 1590.3 32 + 298.2753 608 12 + 299.2757 73.6 1 + 306.2828 109 2 + 346.2058 50.6 1 + 368.2467 78 1 + 408.1382 65.6 1 + 477.4584 90 1 + 488.4862 1342.7 27 + 489.4753 171.6 3 + 500.1986 61 1 + 504.4793 2028.2 40 + 505.4841 103.6 2 + 506.4959 3284.2 66 + 507.4981 574 11 + 518.502 131.6 2 + 519.4898 58.8 1 + 533.1204 101.6 2 + 533.2326 60.2 1 + 536.5061 49489.2 999 + 537.5103 8354.7 168 + 539.5286 81.4 1 + 579.3941 175.7 3 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101843_571D.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101843_571D.txt new file mode 100644 index 00000000000..251eec3546f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101843_571D.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101843_571D +RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Cl]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1018 +CH$NAME: N-Palmitoyl-D-sphingosine +CH$NAME: N-Palmitoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H67NO3 +CH$EXACT_MASS: 537.5121 +CH$SMILES: [H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1 +CH$LINK: CAS 24696-26-2 +CH$LINK: CHEBI 72959 +CH$LINK: LIPIDMAPS LMSP02010004 +CH$LINK: PUBCHEM CID:5283564 +CH$LINK: INCHIKEY YDNKGFDKKRUKPY-TURZORIXSA-N +CH$LINK: CHEMSPIDER 4446677 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 213-1611 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 596.5276 +MS$FOCUSED_ION: PRECURSOR_M/Z 572.4815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22503 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-0000090000-c49c216750ebba4deda9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 306.094 C22H12NO- 2 306.0924 4.96 + 322.2785 C20H36NO2- 1 322.2752 10.25 + 447.3408 C29H48ClO- 3 447.3399 1.9 + 488.4533 C32H58NO2- 3 488.4473 12.37 + 572.4803 C34H67ClNO3- 1 572.4815 -2.1 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 306.094 55 18 + 322.2785 18.2 6 + 447.3408 47.1 15 + 488.4533 126.4 42 + 572.4803 2972.7 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101844_C0B4.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101844_C0B4.txt new file mode 100644 index 00000000000..24469884cde --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101844_C0B4.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101844_C0B4 +RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Cl]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1018 +CH$NAME: N-Palmitoyl-D-sphingosine +CH$NAME: N-Palmitoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H67NO3 +CH$EXACT_MASS: 537.5121 +CH$SMILES: [H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1 +CH$LINK: CAS 24696-26-2 +CH$LINK: CHEBI 72959 +CH$LINK: LIPIDMAPS LMSP02010004 +CH$LINK: PUBCHEM CID:5283564 +CH$LINK: INCHIKEY YDNKGFDKKRUKPY-TURZORIXSA-N +CH$LINK: CHEMSPIDER 4446677 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-1507 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.147 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 596.5277 +MS$FOCUSED_ION: PRECURSOR_M/Z 572.4815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4642 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-01ox-7044940000-179294711f87fc9071b5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0329 ClH10O3- 3 93.0324 5.49 + 210.479 C5H67ClO3- 3 210.4784 2.94 + 311.2207 C15H34ClNO3- 3 311.2233 -8.29 + 474.3098 C33H43Cl- 4 474.3059 8.36 + 494.9969 C34H4ClO3- 2 494.9854 23.21 + 502.2989 C34H43ClO- 3 502.3008 -3.8 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 93.0329 79 999 + 210.479 39.8 503 + 311.2207 46.8 591 + 474.3098 37.8 477 + 494.9969 51.1 646 + 502.2989 41.6 526 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101844_CB20.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101844_CB20.txt new file mode 100644 index 00000000000..a153b83c617 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101844_CB20.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101844_CB20 +RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Cl]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1018 +CH$NAME: N-Palmitoyl-D-sphingosine +CH$NAME: N-Palmitoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H67NO3 +CH$EXACT_MASS: 537.5121 +CH$SMILES: [H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1 +CH$LINK: CAS 24696-26-2 +CH$LINK: CHEBI 72959 +CH$LINK: LIPIDMAPS LMSP02010004 +CH$LINK: PUBCHEM CID:5283564 +CH$LINK: INCHIKEY YDNKGFDKKRUKPY-TURZORIXSA-N +CH$LINK: CHEMSPIDER 4446677 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-1623 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 596.5275 +MS$FOCUSED_ION: PRECURSOR_M/Z 572.4815 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6179 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004r-1394700000-815ea12c3f1ac736361e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0334 C5H5O- 2 81.0346 -15.22 + 129.4471 C6H57- 2 129.4466 3.94 + 171.13 C9H17NO2- 1 171.1265 20.3 + 222.2385 C16H30- 3 222.2353 14.42 + 226.1427 C12H20NO3- 1 226.1449 -9.46 + 237.1113 C10H20ClNO3- 2 237.1137 -10.02 + 283.2924 C18H37NO- 3 283.2881 15.2 + 339.2036 C25H25N- 5 339.1992 12.76 + 342.1239 C23H18O3- 4 342.1261 -6.45 + 406.5215 C27H66O- 1 406.5119 23.62 + 454.9744 C31H2ClNO2- 1 454.978 -7.79 + 476.1112 C30H19ClNO3- 3 476.1059 11.16 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 81.0334 32.1 225 + 129.4471 65 456 + 171.13 33.6 235 + 222.2385 37.3 261 + 226.1427 49.6 347 + 237.1113 135.1 947 + 283.2924 19.6 137 + 339.2036 46.1 323 + 342.1239 84.1 589 + 406.5215 28.7 201 + 454.9744 40.4 283 + 476.1112 142.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101852_5C2A.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101852_5C2A.txt new file mode 100644 index 00000000000..6e49252fca8 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101852_5C2A.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101852_5C2A +RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+HCOOH-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1018 +CH$NAME: N-Palmitoyl-D-sphingosine +CH$NAME: N-Palmitoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H67NO3 +CH$EXACT_MASS: 537.5121 +CH$SMILES: [H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1 +CH$LINK: CAS 24696-26-2 +CH$LINK: CHEBI 72959 +CH$LINK: LIPIDMAPS LMSP02010004 +CH$LINK: PUBCHEM CID:5283564 +CH$LINK: INCHIKEY YDNKGFDKKRUKPY-TURZORIXSA-N +CH$LINK: CHEMSPIDER 4446677 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1592 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.264 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 596.5281 +MS$FOCUSED_ION: PRECURSOR_M/Z 582.5103 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9381 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0540-0092100000-e39b0f8d0da744335638 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 226.1476 C12H20NO3- 1 226.1449 11.9 + 233.3087 C15H39N- 2 233.3088 -0.33 + 237.2181 C16H29O- 1 237.2224 -18.18 + 238.0753 C11H12NO5- 2 238.0721 13.63 + 239.2358 C16H31O- 1 239.238 -9.57 + 249.2224 C17H29O- 1 249.2224 -0.1 + 251.2323 C17H31O- 1 251.238 -22.91 + 253.2484 C17H33O- 1 253.2537 -20.81 + 255.2567 C16H33NO- 2 255.2568 -0.1 + 256.0509 C18H8O2- 1 256.053 -7.98 + 276.1508 C20H20O- 1 276.152 -4.39 + 278.4549 C13H60NO3- 2 278.4579 -10.6 + 280.2629 C15H36O4- 2 280.2619 3.59 + 288.1374 C17H20O4- 2 288.1367 2.44 + 321.3774 C20H49O2- 2 321.3738 11.33 + 356.9996 C27HO2- 2 356.9982 3.9 + 382.1641 C22H24NO5- 4 382.166 -5.04 + 488.4854 C33H62NO- 3 488.4837 3.42 + 506.4986 C33H64NO2- 3 506.4943 8.5 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 226.1476 31.6 194 + 233.3087 91 559 + 237.2181 162.4 999 + 238.0753 39.1 240 + 239.2358 39.5 243 + 249.2224 32 196 + 251.2323 79.8 490 + 253.2484 57.5 353 + 255.2567 71.1 437 + 256.0509 20 122 + 276.1508 20.8 127 + 278.4549 30.7 188 + 280.2629 129 793 + 288.1374 46.2 284 + 321.3774 28 172 + 356.9996 48.5 298 + 382.1641 122.5 753 + 488.4854 123.7 760 + 506.4986 62 381 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101852_60AD.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101852_60AD.txt new file mode 100644 index 00000000000..475776e2938 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101852_60AD.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101852_60AD +RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+HCOOH-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1018 +CH$NAME: N-Palmitoyl-D-sphingosine +CH$NAME: N-Palmitoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H67NO3 +CH$EXACT_MASS: 537.5121 +CH$SMILES: [H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1 +CH$LINK: CAS 24696-26-2 +CH$LINK: CHEBI 72959 +CH$LINK: LIPIDMAPS LMSP02010004 +CH$LINK: PUBCHEM CID:5283564 +CH$LINK: INCHIKEY YDNKGFDKKRUKPY-TURZORIXSA-N +CH$LINK: CHEMSPIDER 4446677 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1648 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.264 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 596.5277 +MS$FOCUSED_ION: PRECURSOR_M/Z 582.5103 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14914 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-0000090000-b91a5bfdca8b4fb100ad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 187.019 C14H3O- 1 187.0189 0.2 + 250.1555 C15H22O3- 2 250.1574 -7.58 + 254.4635 C11H60NO3- 1 254.4579 22.07 + 310.3518 C14H48NO5- 3 310.3538 -6.48 + 321.4369 C14H59NO5- 3 321.4399 -9.12 + 481.0032 C32H3NO5- 2 481.0017 3.18 + 501.2921 C32H39NO4- 2 501.2885 7.36 + 512.3854 C33H52O4- 2 512.3871 -3.4 + 522.494 C33H64NO3- 2 522.4892 9.16 + 536.5043 C34H66NO3- 2 536.5048 -0.94 + 537.5058 C34H67NO3- 1 537.5126 -12.82 + 582.5108 C35H68NO5- 1 582.5103 0.87 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 187.019 156 135 + 250.1555 16 13 + 254.4635 83.2 72 + 310.3518 35.6 30 + 321.4369 36.2 31 + 481.0032 41.7 36 + 501.2921 134.9 117 + 512.3854 43.1 37 + 522.494 19.1 16 + 536.5043 1150.5 999 + 537.5058 208.4 180 + 582.5108 363.2 315 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101852_BEEB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101852_BEEB.txt new file mode 100644 index 00000000000..66c350761f7 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101852_BEEB.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101852_BEEB +RECORD_TITLE: N-Palmitoyl-D-sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+HCOOH-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1018 +CH$NAME: N-Palmitoyl-D-sphingosine +CH$NAME: N-Palmitoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H67NO3 +CH$EXACT_MASS: 537.5121 +CH$SMILES: [H][C@@](CO)(NC(=O)CCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C34H67NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h27,29,32-33,36-37H,3-26,28,30-31H2,1-2H3,(H,35,38)/b29-27+/t32-,33+/m0/s1 +CH$LINK: CAS 24696-26-2 +CH$LINK: CHEBI 72959 +CH$LINK: LIPIDMAPS LMSP02010004 +CH$LINK: PUBCHEM CID:5283564 +CH$LINK: INCHIKEY YDNKGFDKKRUKPY-TURZORIXSA-N +CH$LINK: CHEMSPIDER 4446677 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 80-1619 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.267 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 596.5277 +MS$FOCUSED_ION: PRECURSOR_M/Z 582.5103 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12813 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-0020090000-5cf277760db2bc823d35 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 163.0591 C6H11O5- 2 163.0612 -12.77 + 206.1021 C8H16NO5- 2 206.1034 -6.16 + 225.4376 C6H59NO5- 2 225.4399 -10.18 + 233.0024 C18HO- 1 233.0033 -4 + 237.2195 C16H29O- 1 237.2224 -12.32 + 280.2619 C15H36O4- 2 280.2619 -0.18 + 488.482 C30H64O4- 2 488.481 2.12 + 522.4852 C33H64NO3- 1 522.4892 -7.67 + 536.5052 C34H66NO3- 2 536.5048 0.8 + 537.5099 C34H67NO3- 1 537.5126 -5.07 + 538.2816 C35H38O5- 1 538.2725 17.02 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 163.0591 62.1 58 + 206.1021 45.8 43 + 225.4376 24.2 22 + 233.0024 54.3 51 + 237.2195 55.8 52 + 280.2619 193.2 181 + 488.482 35.2 33 + 522.4852 96.2 90 + 536.5052 1063.2 999 + 537.5099 249.3 234 + 538.2816 75 70 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101908_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101908_EF88.txt new file mode 100644 index 00000000000..2fac872dfc9 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101908_EF88.txt @@ -0,0 +1,135 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101908_EF88 +RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1019 +CH$NAME: N-Heptadecanoyl-D-erythro-Sphingosine +CH$NAME: N-Heptadecanoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H69NO3 +CH$EXACT_MASS: 551.5277 +CH$SMILES: OC[C@H](NC(CCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1 +CH$LINK: CAS 67492-16-4 +CH$LINK: CHEBI 86513 +CH$LINK: LIPIDMAPS LMSP02010020 +CH$LINK: PUBCHEM CID:44584335 +CH$LINK: INCHIKEY ICWGMOFDULMCFL-QKSCFGQVSA-N +CH$LINK: CHEMSPIDER 24715876 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-794 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 574.5189 +MS$FOCUSED_ION: PRECURSOR_M/Z 552.535 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 245989 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0090000000-bb881c590fcecfdaa8d8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0858 C5H11+ 1 71.0855 3.75 + 77.0393 C6H5+ 1 77.0386 9.43 + 79.0545 C6H7+ 1 79.0542 4.01 + 81.0705 C6H9+ 1 81.0699 7.5 + 82.0657 C5H8N+ 1 82.0651 7.41 + 83.0485 C5H7O+ 1 83.0491 -7.33 + 83.0856 C6H11+ 1 83.0855 0.69 + 85.1027 C6H13+ 1 85.1012 18.12 + 93.0685 C7H9+ 1 93.0699 -14.58 + 95.0833 C7H11+ 1 95.0855 -23.19 + 97.1026 C7H13+ 1 97.1012 14.41 + 109.1016 C8H13+ 1 109.1012 3.81 + 121.1001 C9H13+ 1 121.1012 -8.69 + 135.1164 C10H15+ 1 135.1168 -3.4 + 137.1206 C9H15N+ 2 137.1199 4.74 + 149.1312 C11H17+ 1 149.1325 -8.44 + 211.2049 C14H27O+ 1 211.2056 -3.58 + 214.2163 C13H28NO+ 1 214.2165 -0.98 + 235.2406 C17H31+ 1 235.242 -5.92 + 239.1543 C13H21NO3+ 1 239.1516 11.52 + 247.2421 C18H31+ 1 247.242 0.3 + 252.2693 C17H34N+ 2 252.2686 2.74 + 253.2521 C17H33O+ 1 253.2526 -1.92 + 253.2728 C14H37O3+ 2 253.2737 -3.45 + 253.4233 C14H55NO+ 1 253.4278 -17.83 + 262.3337 C13H44NO3+ 1 262.3316 8.11 + 264.2691 C18H34N+ 2 264.2686 2.09 + 265.2723 C15H37O3+ 2 265.2737 -5.3 + 269.41 C18H53+ 1 269.4142 -15.68 + 270.2791 C17H36NO+ 1 270.2791 -0.19 + 271.2869 C17H37NO+ 1 271.287 -0.32 + 273.1837 C18H25O2+ 1 273.1849 -4.6 + 282.2806 C18H36NO+ 1 282.2791 5.24 + 283.284 C18H37NO+ 1 283.287 -10.65 + 294.2792 C19H36NO+ 1 294.2791 0.08 + 295.2879 C19H37NO+ 1 295.287 3.01 + 305.0343 C25H5+ 1 305.0386 -13.98 + 504.5125 C34H66NO+ 1 504.5139 -2.7 + 505.5124 C34H67NO+ 1 505.5217 -18.42 + 516.5139 C35H66NO+ 1 516.5139 0.09 + 517.5179 C35H67NO+ 1 517.5217 -7.46 + 534.5247 C35H68NO2+ 1 534.5245 0.42 + 535.5294 C35H69NO2+ 1 535.5323 -5.38 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 71.0858 205.1 4 + 77.0393 160.5 3 + 79.0545 298 6 + 81.0705 442.5 9 + 82.0657 291.9 6 + 83.0485 67.6 1 + 83.0856 213.1 4 + 85.1027 134.2 3 + 93.0685 150.8 3 + 95.0833 186.1 4 + 97.1026 118.1 2 + 109.1016 698.8 15 + 121.1001 277.9 6 + 135.1164 109 2 + 137.1206 119.8 2 + 149.1312 334.9 7 + 211.2049 347.5 7 + 214.2163 135.7 3 + 235.2406 59.1 1 + 239.1543 93.5 2 + 247.2421 192.3 4 + 252.2693 3450.1 77 + 253.2521 405 9 + 253.2728 331.4 7 + 253.4233 48.6 1 + 262.3337 110.8 2 + 264.2691 44326.2 999 + 265.2723 3233.1 72 + 269.41 53.5 1 + 270.2791 964 21 + 271.2869 120.1 2 + 273.1837 50 1 + 282.2806 5882.7 132 + 283.284 574.7 12 + 294.2792 130.9 2 + 295.2879 78.3 1 + 305.0343 60.8 1 + 504.5125 344.2 7 + 505.5124 279.8 6 + 516.5139 1088.2 24 + 517.5179 76 1 + 534.5247 2134.9 48 + 535.5294 791.8 17 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101908_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101908_FB57.txt new file mode 100644 index 00000000000..9adfaa6b4b7 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101908_FB57.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101908_FB57 +RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1019 +CH$NAME: N-Heptadecanoyl-D-erythro-Sphingosine +CH$NAME: N-Heptadecanoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H69NO3 +CH$EXACT_MASS: 551.5277 +CH$SMILES: OC[C@H](NC(CCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1 +CH$LINK: CAS 67492-16-4 +CH$LINK: CHEBI 86513 +CH$LINK: LIPIDMAPS LMSP02010020 +CH$LINK: PUBCHEM CID:44584335 +CH$LINK: INCHIKEY ICWGMOFDULMCFL-QKSCFGQVSA-N +CH$LINK: CHEMSPIDER 24715876 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1364 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 574.5191 +MS$FOCUSED_ION: PRECURSOR_M/Z 552.535 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 169086 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-3090000000-b74c335302eefde8a220 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 -0.81 + 71.0848 C5H11+ 1 71.0855 -10.81 + 72.0433 C3H6NO+ 1 72.0444 -15.03 + 77.0402 C6H5+ 1 77.0386 20.48 + 79.0537 C6H7+ 1 79.0542 -6.24 + 80.0475 C2H8O3+ 1 80.0468 8.3 + 81.0569 C5H7N+ 1 81.0573 -4.47 + 81.0695 C6H9+ 1 81.0699 -4.35 + 82.0652 C5H8N+ 1 82.0651 0.45 + 83.0846 C6H11+ 1 83.0855 -10.82 + 84.0819 C5H10N+ 1 84.0808 12.92 + 85.1008 C6H13+ 1 85.1012 -4.88 + 88.0748 C4H10NO+ 1 88.0757 -10.17 + 93.0689 C7H9+ 1 93.0699 -10.98 + 95.0855 C7H11+ 1 95.0855 -0.22 + 96.0808 C6H10N+ 1 96.0808 0.68 + 97.1017 C7H13+ 1 97.1012 5.61 + 98.0948 C3H14O3+ 2 98.0937 10.76 + 102.0918 C5H12NO+ 1 102.0913 4.09 + 109.102 C8H13+ 1 109.1012 7.62 + 121.0996 C9H13+ 1 121.1012 -12.83 + 127.0605 C6H9NO2+ 1 127.0628 -18.22 + 135.1145 C10H15+ 1 135.1168 -17.33 + 178.0962 C11H14O2+ 1 178.0988 -15.03 + 252.2693 C17H34N+ 2 252.2686 2.74 + 253.2696 C14H37O3+ 1 253.2737 -16.35 + 264.2692 C18H34N+ 2 264.2686 2.31 + 265.2728 C15H37O3+ 2 265.2737 -3.63 + 270.2814 C17H36NO+ 1 270.2791 8.34 + 282.2791 C18H36NO+ 1 282.2791 -0.2 + 283.286 C18H37NO+ 1 283.287 -3.35 + 300.3618 C20H46N+ 2 300.3625 -2.16 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 70.0651 724.4 29 + 71.0848 87.3 3 + 72.0433 214.9 8 + 77.0402 95.5 3 + 79.0537 679.2 27 + 80.0475 153.3 6 + 81.0569 302.7 12 + 81.0695 436.7 17 + 82.0652 6219.1 250 + 83.0846 315.7 12 + 84.0819 248 9 + 85.1008 156.2 6 + 88.0748 93.4 3 + 93.0689 919.3 37 + 95.0855 1262.1 50 + 96.0808 975.2 39 + 97.1017 428.6 17 + 98.0948 139 5 + 102.0918 83.1 3 + 109.102 156.2 6 + 121.0996 455.1 18 + 127.0605 32.3 1 + 135.1145 306.6 12 + 178.0962 86 3 + 252.2693 2545.1 102 + 253.2696 159.7 6 + 264.2692 24781.7 999 + 265.2728 2600.8 104 + 270.2814 431.8 17 + 282.2791 1820.1 73 + 283.286 192.4 7 + 300.3618 197.2 7 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101909_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101909_F638.txt new file mode 100644 index 00000000000..2141fa49293 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101909_F638.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101909_F638 +RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1019 +CH$NAME: N-Heptadecanoyl-D-erythro-Sphingosine +CH$NAME: N-Heptadecanoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H69NO3 +CH$EXACT_MASS: 551.5277 +CH$SMILES: OC[C@H](NC(CCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1 +CH$LINK: CAS 67492-16-4 +CH$LINK: CHEBI 86513 +CH$LINK: LIPIDMAPS LMSP02010020 +CH$LINK: PUBCHEM CID:44584335 +CH$LINK: INCHIKEY ICWGMOFDULMCFL-QKSCFGQVSA-N +CH$LINK: CHEMSPIDER 24715876 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-557 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.161 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 574.5188 +MS$FOCUSED_ION: PRECURSOR_M/Z 552.535 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 261766 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-01q9-0070090000-ce5860306da5e0cf463c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0485 C5H7O+ 1 83.0491 -7.98 + 83.0849 C6H11+ 1 83.0855 -7.28 + 85.0996 C6H13+ 1 85.1012 -18.72 + 93.0689 C7H9+ 1 93.0699 -10.38 + 95.0859 C7H11+ 1 95.0855 4.28 + 121.1005 C9H13+ 1 121.1012 -5.74 + 135.1152 C10H15+ 1 135.1168 -12.05 + 149.1316 C11H17+ 1 149.1325 -5.57 + 193.1555 C13H21O+ 1 193.1587 -16.72 + 198.1355 C15H18+ 1 198.1403 -24.11 + 247.2376 C18H31+ 1 247.242 -18.07 + 252.2695 C17H34N+ 2 252.2686 3.77 + 264.2693 C18H34N+ 2 264.2686 2.72 + 265.2731 C15H37O3+ 2 265.2737 -2.49 + 270.2789 C17H36NO+ 1 270.2791 -0.95 + 271.2804 C17H37NO+ 1 271.287 -24.25 + 282.2803 C18H36NO+ 1 282.2791 3.99 + 283.2912 C18H37NO+ 1 283.287 15.03 + 294.2822 C19H36NO+ 1 294.2791 10.24 + 371.102 C27H15O2+ 2 371.1067 -12.5 + 504.5158 C34H66NO+ 2 504.5139 3.77 + 505.5145 C34H67NO+ 1 505.5217 -14.31 + 516.5141 C35H66NO+ 1 516.5139 0.38 + 517.5193 C35H67NO+ 1 517.5217 -4.72 + 534.5257 C35H68NO2+ 1 534.5245 2.37 + 535.528 C35H69NO2+ 1 535.5323 -8.07 + 540.5313 C34H70NO3+ 1 540.535 -6.83 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 83.0485 46.5 1 + 83.0849 169.7 6 + 85.0996 104.1 3 + 93.0689 163.7 5 + 95.0859 31.6 1 + 121.1005 166 5 + 135.1152 185.6 6 + 149.1316 143.9 5 + 193.1555 78.1 2 + 198.1355 36.1 1 + 247.2376 120 4 + 252.2695 1462.7 52 + 264.2693 23886.5 852 + 265.2731 2480.6 88 + 270.2789 493.2 17 + 271.2804 50.5 1 + 282.2803 3297.2 117 + 283.2912 232.3 8 + 294.2822 87.4 3 + 371.102 74.6 2 + 504.5158 586.4 20 + 505.5145 254.7 9 + 516.5141 3552.8 126 + 517.5193 846.5 30 + 534.5257 27986.8 999 + 535.528 3993.2 142 + 540.5313 65.8 2 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101912_1273.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101912_1273.txt new file mode 100644 index 00000000000..ed4c7131d23 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101912_1273.txt @@ -0,0 +1,99 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101912_1273 +RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1019 +CH$NAME: N-Heptadecanoyl-D-erythro-Sphingosine +CH$NAME: N-Heptadecanoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H69NO3 +CH$EXACT_MASS: 551.5277 +CH$SMILES: OC[C@H](NC(CCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1 +CH$LINK: CAS 67492-16-4 +CH$LINK: CHEBI 86513 +CH$LINK: LIPIDMAPS LMSP02010020 +CH$LINK: PUBCHEM CID:44584335 +CH$LINK: INCHIKEY ICWGMOFDULMCFL-QKSCFGQVSA-N +CH$LINK: CHEMSPIDER 24715876 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1296 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.154 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 574.5187 +MS$FOCUSED_ION: PRECURSOR_M/Z 534.5245 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 142065 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0090000000-8beef533ec4696e0e006 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.066 C4H8N+ 1 70.0651 12.09 + 81.0693 C6H9+ 1 81.0699 -7.1 + 82.0651 C5H8N+ 1 82.0651 -0.23 + 83.0862 C6H11+ 1 83.0855 8.07 + 93.0711 C7H9+ 1 93.0699 13.34 + 96.0796 C6H10N+ 1 96.0808 -12.52 + 97.1001 C7H13+ 1 97.1012 -10.77 + 121.1004 C9H13+ 1 121.1012 -6.57 + 137.1302 C10H17+ 1 137.1325 -16.32 + 149.1318 C11H17+ 1 149.1325 -4.7 + 252.2692 C17H34N+ 1 252.2686 2.63 + 264.2689 C18H34N+ 1 264.2686 1.38 + 265.2725 C18H35N+ 1 265.2764 -14.77 + 270.2804 C17H36NO+ 1 270.2791 4.57 + 270.3088 C18H40N+ 1 270.3155 -24.89 + 282.2796 C18H36NO+ 1 282.2791 1.48 + 283.2815 C18H37NO+ 1 283.287 -19.28 + 294.2759 C19H36NO+ 1 294.2791 -10.96 + 357.0639 C29H9+ 2 357.0699 -16.75 + 475.2974 C35H39O+ 2 475.2995 -4.57 + 504.5188 C34H66NO+ 2 504.5139 9.69 + 505.5169 C34H67NO+ 1 505.5217 -9.51 + 516.5173 C35H66NO+ 1 516.5139 6.58 + 517.5089 C35H65O2+ 2 517.4979 21.18 + 534.5221 C35H68NO2+ 1 534.5245 -4.33 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 70.066 54.1 2 + 81.0693 443 17 + 82.0651 461 18 + 83.0862 229 9 + 93.0711 184.7 7 + 96.0796 92.4 3 + 97.1001 405.1 16 + 121.1004 535.2 21 + 137.1302 66.7 2 + 149.1318 256.2 10 + 252.2692 3108.5 123 + 264.2689 25083.1 999 + 265.2725 2444.4 97 + 270.2804 183.8 7 + 270.3088 68.6 2 + 282.2796 4068.1 162 + 283.2815 113.6 4 + 294.2759 26 1 + 357.0639 39.1 1 + 475.2974 37.5 1 + 504.5188 285.2 11 + 505.5169 148.5 5 + 516.5173 314.9 12 + 517.5089 165 6 + 534.5221 874.7 34 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101912_A098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101912_A098.txt new file mode 100644 index 00000000000..a62e0c16133 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101912_A098.txt @@ -0,0 +1,129 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101912_A098 +RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1019 +CH$NAME: N-Heptadecanoyl-D-erythro-Sphingosine +CH$NAME: N-Heptadecanoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H69NO3 +CH$EXACT_MASS: 551.5277 +CH$SMILES: OC[C@H](NC(CCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1 +CH$LINK: CAS 67492-16-4 +CH$LINK: CHEBI 86513 +CH$LINK: LIPIDMAPS LMSP02010020 +CH$LINK: PUBCHEM CID:44584335 +CH$LINK: INCHIKEY ICWGMOFDULMCFL-QKSCFGQVSA-N +CH$LINK: CHEMSPIDER 24715876 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1509 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.154 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 574.5181 +MS$FOCUSED_ION: PRECURSOR_M/Z 534.5245 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 96081 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-4190000000-d4ea4769e86424e13aa6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0652 C4H8N+ 1 70.0651 1.52 + 71.0862 C5H11+ 1 71.0855 9.6 + 77.0379 C6H5+ 1 77.0386 -8.95 + 79.0539 C6H7+ 1 79.0542 -4.64 + 81.0695 C6H9+ 1 81.0699 -4.31 + 82.0655 C5H8N+ 1 82.0651 4.61 + 83.0857 C6H11+ 1 83.0855 2.08 + 85.1002 C6H13+ 1 85.1012 -11.77 + 91.0528 C7H7+ 1 91.0542 -16.08 + 93.069 C7H9+ 1 93.0699 -9.04 + 95.0853 C7H11+ 1 95.0855 -2.4 + 96.081 C6H10N+ 1 96.0808 2.57 + 97.0642 C6H9O+ 1 97.0648 -5.63 + 97.1026 C7H13+ 1 97.1012 14.39 + 100.0743 C5H10NO+ 1 100.0757 -14.38 + 106.0662 C7H8N+ 1 106.0651 10.27 + 107.0838 C8H11+ 1 107.0855 -15.81 + 109.1011 C8H13+ 1 109.1012 -1.09 + 110.0989 C7H12N+ 1 110.0964 22.86 + 111.0811 C7H11O+ 1 111.0804 5.74 + 121.103 C9H13+ 1 121.1012 15.26 + 135.1175 C10H15+ 1 135.1168 5.29 + 149.1325 C11H17+ 1 149.1325 -0.13 + 184.221 C13H28+ 1 184.2186 13.03 + 205.1907 C15H25+ 1 205.1951 -21.2 + 211.2036 C14H27O+ 1 211.2056 -9.84 + 238.251 C16H32N+ 1 238.2529 -8.12 + 252.2687 C17H34N+ 1 252.2686 0.34 + 253.272 C17H35N+ 1 253.2764 -17.28 + 262.248 C18H32N+ 1 262.2529 -18.96 + 264.2686 C18H34N+ 1 264.2686 0.14 + 265.2711 C18H35N+ 1 265.2764 -19.98 + 266.095 C20H12N+ 1 266.0964 -5.51 + 266.2777 C18H36N+ 1 266.2842 -24.48 + 270.2781 C17H36NO+ 1 270.2791 -3.84 + 271.284 C17H37NO+ 1 271.287 -10.92 + 282.2792 C18H36NO+ 1 282.2791 0.13 + 411.2138 C32H27+ 2 411.2107 7.5 + 449.1778 C33H23NO+ 1 449.1774 0.86 + 453.1714 C32H23NO2+ 1 453.1723 -2.08 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 70.0652 129.4 9 + 71.0862 260.6 18 + 77.0379 395.9 27 + 79.0539 408.5 28 + 81.0695 303.8 21 + 82.0655 3315.5 230 + 83.0857 331.8 23 + 85.1002 129.5 9 + 91.0528 351.4 24 + 93.069 607.1 42 + 95.0853 508 35 + 96.081 749.7 52 + 97.0642 229.6 15 + 97.1026 281.1 19 + 100.0743 114.8 7 + 106.0662 97.2 6 + 107.0838 315.4 21 + 109.1011 778 54 + 110.0989 62.1 4 + 111.0811 149.3 10 + 121.103 86 5 + 135.1175 411.4 28 + 149.1325 114.5 7 + 184.221 49.5 3 + 205.1907 100 6 + 211.2036 58.3 4 + 238.251 100.6 7 + 252.2687 937 65 + 253.272 80.5 5 + 262.248 59.2 4 + 264.2686 14340.4 999 + 265.2711 713.1 49 + 266.095 52.4 3 + 266.2777 136.1 9 + 270.2781 232.2 16 + 271.284 25.5 1 + 282.2792 485 33 + 411.2138 59.1 4 + 449.1778 29.2 2 + 453.1714 36.9 2 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101912_E098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101912_E098.txt new file mode 100644 index 00000000000..b3487cd88d2 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101912_E098.txt @@ -0,0 +1,99 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101912_E098 +RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1019 +CH$NAME: N-Heptadecanoyl-D-erythro-Sphingosine +CH$NAME: N-Heptadecanoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H69NO3 +CH$EXACT_MASS: 551.5277 +CH$SMILES: OC[C@H](NC(CCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1 +CH$LINK: CAS 67492-16-4 +CH$LINK: CHEBI 86513 +CH$LINK: LIPIDMAPS LMSP02010020 +CH$LINK: PUBCHEM CID:44584335 +CH$LINK: INCHIKEY ICWGMOFDULMCFL-QKSCFGQVSA-N +CH$LINK: CHEMSPIDER 24715876 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 82-1106 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.161 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 574.5188 +MS$FOCUSED_ION: PRECURSOR_M/Z 534.5245 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 144580 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03e9-0090050000-2f5dcc2ae990b75aa7b4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 82.0644 C5H8N+ 1 82.0651 -9.03 + 93.0698 C7H9+ 1 93.0699 -0.8 + 95.0847 C7H11+ 1 95.0855 -8.92 + 96.0805 C6H10N+ 1 96.0808 -2.98 + 97.1035 C7H13+ 1 97.1012 23.53 + 121.1 C9H13+ 1 121.1012 -9.84 + 123.1168 C9H15+ 1 123.1168 -0.29 + 135.1192 C10H15+ 1 135.1168 17.3 + 137.1332 C10H17+ 1 137.1325 4.92 + 163.145 C12H19+ 1 163.1481 -19.44 + 211.2021 C14H27O+ 1 211.2056 -16.97 + 235.1448 C18H19+ 1 235.1481 -14.32 + 248.2492 C18H32+ 1 248.2499 -2.6 + 252.2685 C17H34N+ 1 252.2686 -0.19 + 253.2704 C17H35N+ 1 253.2764 -23.87 + 264.2689 C18H34N+ 1 264.2686 1.4 + 265.2719 C18H35N+ 1 265.2764 -17.11 + 265.315 C16H41O2+ 1 265.3101 18.5 + 270.2782 C17H36NO+ 1 270.2791 -3.46 + 282.2804 C18H36NO+ 1 282.2791 4.29 + 504.5138 C34H66NO+ 1 504.5139 -0.28 + 505.5193 C34H67NO+ 1 505.5217 -4.7 + 516.5138 C35H66NO+ 1 516.5139 -0.1 + 517.5176 C35H67NO+ 1 517.5217 -7.91 + 534.5251 C35H68NO2+ 1 534.5245 1.28 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 82.0644 150.7 9 + 93.0698 104.3 6 + 95.0847 106.1 6 + 96.0805 215.5 12 + 97.1035 95 5 + 121.1 117.8 7 + 123.1168 71.5 4 + 135.1192 33.2 2 + 137.1332 179.2 10 + 163.145 104.4 6 + 211.2021 73.1 4 + 235.1448 149 8 + 248.2492 159.8 9 + 252.2685 1126.5 67 + 253.2704 42.9 2 + 264.2689 16573.2 999 + 265.2719 1543.1 93 + 265.315 110.8 6 + 270.2782 186.5 11 + 282.2804 2208.8 133 + 504.5138 610.4 36 + 505.5193 199.2 12 + 516.5138 1199.2 72 + 517.5176 125.5 7 + 534.5251 12343.3 744 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101916_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101916_2347.txt new file mode 100644 index 00000000000..187d2cc27df --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101916_2347.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101916_2347 +RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1019 +CH$NAME: N-Heptadecanoyl-D-erythro-Sphingosine +CH$NAME: N-Heptadecanoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H69NO3 +CH$EXACT_MASS: 551.5277 +CH$SMILES: OC[C@H](NC(CCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1 +CH$LINK: CAS 67492-16-4 +CH$LINK: CHEBI 86513 +CH$LINK: LIPIDMAPS LMSP02010020 +CH$LINK: PUBCHEM CID:44584335 +CH$LINK: INCHIKEY ICWGMOFDULMCFL-QKSCFGQVSA-N +CH$LINK: CHEMSPIDER 24715876 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 148-576 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.154 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 574.5181 +MS$FOCUSED_ION: PRECURSOR_M/Z 574.517 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3601 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-0020090000-5cddb6450e623a124003 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 148.0748 C9H10NO+ 2 148.0757 -5.7 + 240.9841 C14H2NaO3+ 1 240.9896 -23.06 + 574.5171 C35H69NNaO3+ 1 574.517 0.26 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 148.0748 45.2 72 + 240.9841 156.7 251 + 574.5171 621.9 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101916_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101916_9EE2.txt new file mode 100644 index 00000000000..8e3434c3d81 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101916_9EE2.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101916_9EE2 +RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1019 +CH$NAME: N-Heptadecanoyl-D-erythro-Sphingosine +CH$NAME: N-Heptadecanoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H69NO3 +CH$EXACT_MASS: 551.5277 +CH$SMILES: OC[C@H](NC(CCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1 +CH$LINK: CAS 67492-16-4 +CH$LINK: CHEBI 86513 +CH$LINK: LIPIDMAPS LMSP02010020 +CH$LINK: PUBCHEM CID:44584335 +CH$LINK: INCHIKEY ICWGMOFDULMCFL-QKSCFGQVSA-N +CH$LINK: CHEMSPIDER 24715876 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 242-625 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.161 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 574.5188 +MS$FOCUSED_ION: PRECURSOR_M/Z 574.517 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 516833 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-0000090000-070bf0f4056f7a1b772f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 255.2272 C14H32NaO2+ 2 255.2295 -8.64 + 574.5189 C35H69NNaO3+ 1 574.517 3.37 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 255.2272 127.9 1 + 574.5189 112872.8 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101916_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101916_CC60.txt new file mode 100644 index 00000000000..b11b2d646f3 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101916_CC60.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101916_CC60 +RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1019 +CH$NAME: N-Heptadecanoyl-D-erythro-Sphingosine +CH$NAME: N-Heptadecanoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H69NO3 +CH$EXACT_MASS: 551.5277 +CH$SMILES: OC[C@H](NC(CCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1 +CH$LINK: CAS 67492-16-4 +CH$LINK: CHEBI 86513 +CH$LINK: LIPIDMAPS LMSP02010020 +CH$LINK: PUBCHEM CID:44584335 +CH$LINK: INCHIKEY ICWGMOFDULMCFL-QKSCFGQVSA-N +CH$LINK: CHEMSPIDER 24715876 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 239-957 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.154 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 574.5187 +MS$FOCUSED_ION: PRECURSOR_M/Z 574.517 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 370495 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-0000090000-61c447929a74e406f5e7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 367.3839 C24H49NO+ 3 367.3809 8.15 + 556.5099 C35H67NNaO2+ 1 556.5064 6.29 + 557.5159 C35H68NNaO2+ 1 557.5142 3.07 + 574.5184 C35H69NNaO3+ 1 574.517 2.44 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 367.3839 85 1 + 556.5099 88.7 1 + 557.5159 80.7 1 + 574.5184 77634 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101926_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101926_B8BB.txt new file mode 100644 index 00000000000..cdaa9dee2c3 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101926_B8BB.txt @@ -0,0 +1,137 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101926_B8BB +RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1019 +CH$NAME: N-Heptadecanoyl-D-erythro-Sphingosine +CH$NAME: N-Heptadecanoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H69NO3 +CH$EXACT_MASS: 551.5277 +CH$SMILES: OC[C@H](NC(CCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1 +CH$LINK: CAS 67492-16-4 +CH$LINK: CHEBI 86513 +CH$LINK: LIPIDMAPS LMSP02010020 +CH$LINK: PUBCHEM CID:44584335 +CH$LINK: INCHIKEY ICWGMOFDULMCFL-QKSCFGQVSA-N +CH$LINK: CHEMSPIDER 24715876 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1538 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.166 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 610.5428 +MS$FOCUSED_ION: PRECURSOR_M/Z 550.5205 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 107246 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0udl-0090060000-bcb019d07df07aa5dbb6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 87.1775 C4H23O- 1 87.1754 24.1 + 162.3973 C4H52NO3- 1 162.3953 12.77 + 164.0827 C10H12O2- 1 164.0843 -9.81 + 179.4215 C9H55O- 1 179.4258 -24.39 + 202.279 C10H36NO2- 1 202.2752 19.09 + 235.2027 C16H27O- 1 235.2067 -17.17 + 237.2227 C16H29O- 1 237.2224 1.48 + 239.063 C14H9NO3- 1 239.0588 17.49 + 239.2364 C16H31O- 1 239.238 -6.7 + 239.3205 C14H41NO- 1 239.3194 4.94 + 250.256 C17H32N- 2 250.254 7.85 + 251.2381 C17H31O- 1 251.238 0.24 + 251.3163 C15H41NO- 1 251.3194 -12.32 + 252.2403 C17H32O- 1 252.2459 -22.05 + 252.2874 C14H38NO2- 2 252.2908 -13.3 + 255.2334 C16H31O2- 1 255.233 1.81 + 263.2374 C18H31O- 1 263.238 -2.48 + 264.2388 C17H30NO- 1 264.2333 20.73 + 266.1045 C21H14- 1 266.1101 -21.09 + 268.2639 C17H34NO- 1 268.2646 -2.65 + 269.2499 C17H33O2- 1 269.2486 4.94 + 281.27 C18H35NO- 1 281.2724 -8.42 + 292.4667 C18H60O- 2 292.465 5.78 + 292.5171 C16H68O2- 2 292.5225 -18.38 + 294.2808 C19H36NO- 1 294.2802 1.77 + 295.2824 C19H37NO- 1 295.2881 -19.26 + 295.4708 C17H61NO- 1 295.4759 -17.25 + 298.2696 C22H34- 2 298.2666 9.94 + 310.2766 C19H36NO2- 1 310.2752 4.54 + 311.2836 C19H37NO2- 1 311.283 1.91 + 367.5204 C25H67- 2 367.5248 -12.04 + 433.2605 C28H35NO3- 2 433.2622 -4.13 + 460.2037 C32H28O3- 2 460.2044 -1.51 + 491.4755 C32H61NO2- 2 491.4708 9.62 + 502.501 C34H64NO- 2 502.4993 3.34 + 503.4973 C34H65NO- 1 503.5072 -19.53 + 504.3645 C34H48O3- 1 504.3609 7.08 + 511.3583 C35H45NO2- 1 511.3456 24.93 + 514.2439 C35H32NO3- 1 514.2388 9.9 + 518.4935 C34H64NO2- 1 518.4943 -1.43 + 519.4942 C34H65NO2- 1 519.5021 -15.08 + 520.5129 C34H66NO2- 2 520.5099 5.78 + 521.5172 C34H67NO2- 1 521.5177 -1.08 + 550.5214 C35H68NO3- 1 550.5205 1.71 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 87.1775 29.1 5 + 162.3973 36 7 + 164.0827 51.1 10 + 179.4215 45.9 9 + 202.279 27 5 + 235.2027 144.3 28 + 237.2227 1760 346 + 239.063 42.5 8 + 239.2364 99.9 19 + 239.3205 29.3 5 + 250.256 181.2 35 + 251.2381 877.4 172 + 251.3163 46 9 + 252.2403 153.1 30 + 252.2874 16 3 + 255.2334 39 7 + 263.2374 808.4 159 + 264.2388 140.6 27 + 266.1045 27.6 5 + 268.2639 1145.6 225 + 269.2499 793.7 156 + 281.27 99.3 19 + 292.4667 36.7 7 + 292.5171 27.4 5 + 294.2808 3758.4 739 + 295.2824 213 41 + 295.4708 42.4 8 + 298.2696 156.7 30 + 310.2766 771.3 151 + 311.2836 89.2 17 + 367.5204 37 7 + 433.2605 92.4 18 + 460.2037 67.3 13 + 491.4755 46.1 9 + 502.501 374.1 73 + 503.4973 89.1 17 + 504.3645 44.7 8 + 511.3583 43.1 8 + 514.2439 44 8 + 518.4935 1006.7 198 + 519.4942 55.3 10 + 520.5129 1046.2 205 + 521.5172 270.3 53 + 550.5214 5076 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101927_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101927_9C9C.txt new file mode 100644 index 00000000000..45c72f337ef --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101927_9C9C.txt @@ -0,0 +1,127 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101927_9C9C +RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1019 +CH$NAME: N-Heptadecanoyl-D-erythro-Sphingosine +CH$NAME: N-Heptadecanoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H69NO3 +CH$EXACT_MASS: 551.5277 +CH$SMILES: OC[C@H](NC(CCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1 +CH$LINK: CAS 67492-16-4 +CH$LINK: CHEBI 86513 +CH$LINK: LIPIDMAPS LMSP02010020 +CH$LINK: PUBCHEM CID:44584335 +CH$LINK: INCHIKEY ICWGMOFDULMCFL-QKSCFGQVSA-N +CH$LINK: CHEMSPIDER 24715876 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1683 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.147 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 610.5434 +MS$FOCUSED_ION: PRECURSOR_M/Z 550.5205 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 51399 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0f6x-0090000000-df7e8dc00291f0a423b9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.0271 C5H4O- 1 80.0268 4.2 + 81.0345 C5H5O- 1 81.0346 -1.24 + 186.223 C12H28N- 2 186.2227 1.34 + 209.048 C13H7NO2- 1 209.0482 -0.96 + 211.3414 C10H45NO2- 2 211.3456 -19.67 + 212.5296 C12H68- 1 212.5327 -14.42 + 223.0254 C13H5NO3- 1 223.0275 -9.57 + 235.2054 C16H27O- 1 235.2067 -5.59 + 237.2232 C16H29O- 1 237.2224 3.42 + 237.5299 C13H67N- 1 237.5279 8.59 + 238.2234 C15H28NO- 1 238.2176 24.14 + 239.2355 C16H31O- 1 239.238 -10.73 + 239.261 C16H33N- 2 239.2618 -3.67 + 251.2388 C17H31O- 1 251.238 3.08 + 251.4159 C14H53NO- 1 251.4133 10.32 + 252.2378 C16H30NO- 1 252.2333 18.08 + 262.2477 C15H34O3- 2 262.2513 -13.91 + 263.2408 C18H31O- 2 263.238 10.49 + 263.4162 C15H53NO- 1 263.4133 11.16 + 266.255 C17H32NO- 2 266.2489 22.6 + 267.2692 C18H35O- 1 267.2693 -0.64 + 268.2641 C17H34NO- 1 268.2646 -1.64 + 269.2462 C17H33O2- 1 269.2486 -8.94 + 282.2795 C18H36NO- 1 282.2802 -2.54 + 294.2798 C19H36NO- 1 294.2802 -1.43 + 295.2846 C19H37NO- 1 295.2881 -11.86 + 295.3525 C18H47O2- 2 295.3582 -19.3 + 295.379 C18H49NO- 1 295.382 -9.9 + 295.4731 C17H61NO- 1 295.4759 -9.52 + 310.2736 C19H36NO2- 2 310.2752 -5.03 + 333.3142 C23H41O- 1 333.3163 -6.24 + 414.4498 C27H58O2- 1 414.4442 13.51 + 441.1378 C30H19NO3- 2 441.137 1.81 + 448.4592 C31H60O- 2 448.465 -12.96 + 460.2606 C33H34NO- 1 460.2646 -8.68 + 468.5147 C31H66NO- 1 468.515 -0.68 + 502.4967 C34H64NO- 1 502.4993 -5.29 + 503.5121 C34H65NO- 2 503.5072 9.74 + 518.4852 C34H64NO2- 1 518.4943 -17.45 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 80.0271 92.8 28 + 81.0345 154.1 47 + 186.223 63.4 19 + 209.048 53.4 16 + 211.3414 37.3 11 + 212.5296 48 14 + 223.0254 28.3 8 + 235.2054 409.2 125 + 237.2232 707 217 + 237.5299 41.6 12 + 238.2234 204.3 62 + 239.2355 70 21 + 239.261 16.2 4 + 251.2388 1614.1 496 + 251.4159 92.2 28 + 252.2378 131.1 40 + 262.2477 45.1 13 + 263.2408 396.6 121 + 263.4162 41.3 12 + 266.255 49.7 15 + 267.2692 472 145 + 268.2641 632.7 194 + 269.2462 179.6 55 + 282.2795 148.8 45 + 294.2798 3248.2 999 + 295.2846 414.6 127 + 295.3525 24.2 7 + 295.379 30.6 9 + 295.4731 26.2 8 + 310.2736 398.9 122 + 333.3142 96.9 29 + 414.4498 34 10 + 441.1378 77.3 23 + 448.4592 31 9 + 460.2606 64.6 19 + 468.5147 36.5 11 + 502.4967 404 124 + 503.5121 92.1 28 + 518.4852 75.8 23 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101927_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101927_9CB7.txt new file mode 100644 index 00000000000..b7192f2fd6d --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101927_9CB7.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101927_9CB7 +RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1019 +CH$NAME: N-Heptadecanoyl-D-erythro-Sphingosine +CH$NAME: N-Heptadecanoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H69NO3 +CH$EXACT_MASS: 551.5277 +CH$SMILES: OC[C@H](NC(CCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1 +CH$LINK: CAS 67492-16-4 +CH$LINK: CHEBI 86513 +CH$LINK: LIPIDMAPS LMSP02010020 +CH$LINK: PUBCHEM CID:44584335 +CH$LINK: INCHIKEY ICWGMOFDULMCFL-QKSCFGQVSA-N +CH$LINK: CHEMSPIDER 24715876 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 80-1686 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 610.5436 +MS$FOCUSED_ION: PRECURSOR_M/Z 550.5205 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 88645 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0udi-0010090000-bda22b829fcd1d6ccea7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 136.3966 C6H50N- 1 136.3949 12.94 + 172.503 C9H64- 1 172.5014 9.32 + 209.2038 C10H27NO3- 1 209.1996 19.98 + 236.0881 C16H12O2- 1 236.0843 16.01 + 237.2193 C16H29O- 1 237.2224 -12.98 + 251.2368 C17H31O- 1 251.238 -5.06 + 251.4283 C15H55O- 2 251.4258 9.76 + 263.2353 C18H31O- 1 263.238 -10.24 + 264.2445 C18H32O- 1 264.2459 -5.11 + 268.265 C17H34NO- 1 268.2646 1.43 + 294.2791 C19H36NO- 1 294.2802 -4.03 + 295.283 C19H37NO- 1 295.2881 -17.22 + 298.2736 C18H36NO2- 2 298.2752 -5.14 + 310.2756 C19H36NO2- 1 310.2752 1.45 + 327.3542 C21H45NO- 1 327.3507 10.71 + 364.1117 C25H16O3- 2 364.1105 3.22 + 364.4085 C26H52- 2 364.4075 2.86 + 409.2766 C30H35N- 2 409.2775 -2.18 + 476.3472 C32H46NO2- 1 476.3534 -12.94 + 502.4979 C34H64NO- 1 502.4993 -2.82 + 518.4909 C34H64NO2- 1 518.4943 -6.39 + 520.5143 C34H66NO2- 2 520.5099 8.42 + 533.518 C35H67NO2- 1 533.5177 0.54 + 550.5219 C35H68NO3- 1 550.5205 2.59 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 136.3966 51.2 4 + 172.503 44.7 4 + 209.2038 42 3 + 236.0881 32.9 3 + 237.2193 179.1 16 + 251.2368 127.1 11 + 251.4283 24 2 + 263.2353 100.3 9 + 264.2445 58.8 5 + 268.265 496.2 45 + 294.2791 824.2 75 + 295.283 121.1 11 + 298.2736 58 5 + 310.2756 179 16 + 327.3542 41 3 + 364.1117 25 2 + 364.4085 17.1 1 + 409.2766 49.4 4 + 476.3472 59.6 5 + 502.4979 109.5 10 + 518.4909 155.8 14 + 520.5143 206.5 18 + 533.518 30.2 2 + 550.5219 10883.9 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101931_187B.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101931_187B.txt new file mode 100644 index 00000000000..062d15965cb --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101931_187B.txt @@ -0,0 +1,233 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101931_187B +RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1019 +CH$NAME: N-Heptadecanoyl-D-erythro-Sphingosine +CH$NAME: N-Heptadecanoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H69NO3 +CH$EXACT_MASS: 551.5277 +CH$SMILES: OC[C@H](NC(CCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1 +CH$LINK: CAS 67492-16-4 +CH$LINK: CHEBI 86513 +CH$LINK: LIPIDMAPS LMSP02010020 +CH$LINK: PUBCHEM CID:44584335 +CH$LINK: INCHIKEY ICWGMOFDULMCFL-QKSCFGQVSA-N +CH$LINK: CHEMSPIDER 24715876 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1683 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.147 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 610.5434 +MS$FOCUSED_ION: PRECURSOR_M/Z 610.5416 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 337380 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0006-0090000000-9b31a3cbe3de03cc9fc3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0292 C2H5NO3- 1 91.0275 18.86 + 95.0496 C6H7O- 1 95.0502 -6.59 + 136.397 C6H50N- 1 136.3949 15.4 + 154.2049 C4H28NO4- 1 154.2024 16.49 + 167.2701 C3H37NO5- 1 167.2677 14.48 + 187.4752 C8H61NO- 2 187.4759 -3.34 + 194.3902 C12H50- 1 194.3918 -8.05 + 201.046 C11H7NO3- 1 201.0431 14.03 + 225.2217 C15H29O- 1 225.2224 -3.04 + 235.2056 C16H27O- 1 235.2067 -4.87 + 237.2225 C16H29O- 1 237.2224 0.65 + 238.2249 C16H30O- 1 238.2302 -22.34 + 239.2342 C16H31O- 1 239.238 -16.25 + 240.2359 C15H30NO- 2 240.2333 11.02 + 249.2189 C17H29O- 1 249.2224 -13.96 + 250.0797 C20H10- 2 250.0788 3.74 + 250.1843 C15H24NO2- 2 250.1813 12.01 + 251.2393 C17H31O- 1 251.238 4.84 + 252.242 C17H32O- 1 252.2459 -15.31 + 252.4914 C13H64O2- 1 252.4912 0.73 + 253.2504 C17H33O- 1 253.2537 -13.12 + 253.5072 C9H67NO4- 1 253.5076 -1.3 + 255.2226 C15H29NO2- 2 255.2204 8.68 + 255.5091 C13H67O2- 1 255.5147 -21.73 + 256.0907 C19H12O- 1 256.0894 5.22 + 261.2174 C18H29O- 1 261.2224 -19.06 + 263.2374 C18H31O- 1 263.238 -2.46 + 264.2443 C18H32O- 1 264.2459 -6 + 266.2116 C16H28NO2- 2 266.2126 -3.72 + 266.2492 C17H32NO- 2 266.2489 0.83 + 266.5672 C15H72N- 1 266.567 0.74 + 267.2693 C18H35O- 1 267.2693 -0.04 + 268.2665 C17H34NO- 2 268.2646 7 + 269.2518 C17H33O2- 2 269.2486 11.76 + 270.2532 C17H34O2- 1 270.2564 -12.09 + 280.2554 C14H34NO4- 2 280.2493 21.62 + 282.2775 C15H38O4- 2 282.2776 -0.24 + 283.2785 C14H37NO4- 2 283.2728 20.07 + 284.442 C12H60O5- 3 284.4446 -9.21 + 292.2641 C19H34NO- 2 292.2646 -1.69 + 292.4469 C14H60O4- 2 292.4497 -9.48 + 292.4698 C14H62NO3- 2 292.4735 -12.58 + 292.5169 C16H68O2- 2 292.5225 -19.11 + 292.5537 C17H72O- 1 292.5589 -17.81 + 293.0405 C24H5- 2 293.0397 2.93 + 294.2811 C19H36NO- 2 294.2802 2.89 + 295.2831 C16H39O4- 2 295.2854 -7.73 + 296.443 C13H60O5- 3 296.4446 -5.39 + 305.3264 C15H45O5- 3 305.3272 -2.73 + 305.3619 C16H49O4- 2 305.3636 -5.52 + 308.2573 C16H36O5- 3 308.2568 1.47 + 309.2696 C19H35NO2- 2 309.2673 7.44 + 310.2747 C19H36NO2- 2 310.2752 -1.31 + 311.2785 C16H39O5- 3 311.2803 -5.77 + 312.2897 C19H38NO2- 3 312.2908 -3.57 + 320.2962 C21H38NO- 2 320.2959 1.05 + 322.2753 C20H36NO2- 2 322.2752 0.47 + 325.2875 C24H37- 2 325.2901 -7.99 + 328.2135 C17H30NO5- 3 328.2129 1.55 + 336.1614 C21H22NO3- 1 336.1605 2.48 + 345.1325 C26H17O- 2 345.1285 11.53 + 347.0466 C27H7O- 1 347.0502 -10.4 + 347.2693 C18H37NO5- 3 347.2677 4.47 + 369.2819 C25H37O2- 2 369.2799 5.45 + 379.5236 C26H67- 3 379.5248 -3.29 + 398.1491 C26H22O4- 3 398.1524 -8.21 + 408.2752 C23H38NO5- 4 408.2755 -0.76 + 409.4686 C21H63NO5- 4 409.4712 -6.19 + 410.1295 C30H18O2- 1 410.1312 -4.21 + 429.1176 C32H15NO- 2 429.1159 3.94 + 457.2602 C30H35NO3- 2 457.2622 -4.56 + 463.3051 C30H41NO3- 2 463.3092 -8.89 + 463.4884 C32H63O- 2 463.4884 -0.19 + 465.4333 C33H55N- 3 465.434 -1.44 + 475.4885 C33H63O- 2 475.4884 0.21 + 490.5017 C33H64NO- 3 490.4993 4.74 + 491.4849 C33H63O2- 2 491.4834 3.13 + 499.2189 C34H29NO3- 2 499.2153 7.32 + 499.3038 C37H39O- 2 499.3006 6.3 + 502.4998 C34H64NO- 3 502.4993 1.01 + 503.5023 C31H67O4- 3 503.5045 -4.25 + 504.0811 C37H12O3- 2 504.0792 3.79 + 518.4938 C34H64NO2- 2 518.4943 -0.97 + 519.4975 C31H67O5- 3 519.4994 -3.7 + 520.5099 C34H66NO2- 3 520.5099 0.08 + 521.5224 C34H67NO2- 3 521.5177 9.03 + 523.1896 C36H27O4- 2 523.1915 -3.67 + 523.5324 C34H69NO2- 2 523.5334 -1.81 + 532.5103 C35H66NO2- 3 532.5099 0.73 + 549.2487 C35H35NO5- 1 549.2521 -6.22 + 550.5181 C35H68NO3- 1 550.5205 -4.23 + 551.4667 C34H63O5- 3 551.4681 -2.5 +PK$NUM_PEAK: 92 +PK$PEAK: m/z int. rel.int. + 91.0292 29.4 1 + 95.0496 154 6 + 136.397 26.6 1 + 154.2049 30.4 1 + 167.2701 51.1 2 + 187.4752 34.8 1 + 194.3902 27 1 + 201.046 38.1 1 + 225.2217 237.3 9 + 235.2056 314 12 + 237.2225 7887.9 320 + 238.2249 910 37 + 239.2342 210 8 + 240.2359 59.2 2 + 249.2189 163.4 6 + 250.0797 25.9 1 + 250.1843 31.8 1 + 251.2393 7368.9 299 + 252.242 697 28 + 252.4914 67 2 + 253.2504 33.6 1 + 253.5072 54.8 2 + 255.2226 87.1 3 + 255.5091 50 2 + 256.0907 45.8 1 + 261.2174 112.2 4 + 263.2374 2666.9 108 + 264.2443 138.4 5 + 266.2116 141.2 5 + 266.2492 766.9 31 + 266.5672 42.9 1 + 267.2693 652.4 26 + 268.2665 4695.3 190 + 269.2518 2005.8 81 + 270.2532 380.3 15 + 280.2554 36 1 + 282.2775 79 3 + 283.2785 126.8 5 + 284.442 43.5 1 + 292.2641 121 4 + 292.4469 56.4 2 + 292.4698 36.9 1 + 292.5169 50 2 + 292.5537 33.3 1 + 293.0405 83.1 3 + 294.2811 24563.7 999 + 295.2831 2078.1 84 + 296.443 50.5 2 + 305.3264 258.1 10 + 305.3619 46.4 1 + 308.2573 375.8 15 + 309.2696 112.6 4 + 310.2747 2896.8 117 + 311.2785 279.1 11 + 312.2897 172.1 6 + 320.2962 38.7 1 + 322.2753 79.2 3 + 325.2875 35.9 1 + 328.2135 40.8 1 + 336.1614 29.6 1 + 345.1325 31 1 + 347.0466 89 3 + 347.2693 27.4 1 + 369.2819 43 1 + 379.5236 26.9 1 + 398.1491 34.1 1 + 408.2752 54 2 + 409.4686 33.7 1 + 410.1295 35.3 1 + 429.1176 47.9 1 + 457.2602 25.7 1 + 463.3051 41.8 1 + 463.4884 116.2 4 + 465.4333 96.4 3 + 475.4885 80.7 3 + 490.5017 79.9 3 + 491.4849 134.2 5 + 499.2189 60.5 2 + 499.3038 31.1 1 + 502.4998 2066.7 84 + 503.5023 202.9 8 + 504.0811 27.6 1 + 518.4938 1089.3 44 + 519.4975 311.4 12 + 520.5099 1768.2 71 + 521.5224 325.8 13 + 523.1896 82.3 3 + 523.5324 93 3 + 532.5103 38 1 + 549.2487 27 1 + 550.5181 190.7 7 + 551.4667 47.6 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101931_3B51.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101931_3B51.txt new file mode 100644 index 00000000000..94c1fa9f25e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101931_3B51.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101931_3B51 +RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1019 +CH$NAME: N-Heptadecanoyl-D-erythro-Sphingosine +CH$NAME: N-Heptadecanoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H69NO3 +CH$EXACT_MASS: 551.5277 +CH$SMILES: OC[C@H](NC(CCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1 +CH$LINK: CAS 67492-16-4 +CH$LINK: CHEBI 86513 +CH$LINK: LIPIDMAPS LMSP02010020 +CH$LINK: PUBCHEM CID:44584335 +CH$LINK: INCHIKEY ICWGMOFDULMCFL-QKSCFGQVSA-N +CH$LINK: CHEMSPIDER 24715876 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1694 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 610.5436 +MS$FOCUSED_ION: PRECURSOR_M/Z 610.5416 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 684387 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0udi-0000090000-b008ac85728d9db93222 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0502 C6H7O- 1 95.0502 -0.53 + 188.091 C8H14NO4- 1 188.0928 -9.63 + 212.0815 C14H12O2- 1 212.0843 -12.92 + 237.2219 C16H29O- 1 237.2224 -2.11 + 250.254 C17H32N- 3 250.254 0.05 + 251.2378 C17H31O- 1 251.238 -0.92 + 263.239 C18H31O- 1 263.238 3.73 + 266.1658 C19H22O- 1 266.1676 -6.93 + 268.2645 C17H34NO- 2 268.2646 -0.37 + 269.2522 C17H33O2- 2 269.2486 13.41 + 294.2819 C19H36NO- 2 294.2802 5.67 + 295.2814 C16H39O4- 2 295.2854 -13.53 + 310.273 C16H38O5- 3 310.2725 1.57 + 502.4941 C31H66O4- 3 502.4967 -5.06 + 518.4971 C34H64NO2- 3 518.4943 5.52 + 519.4953 C31H67O5- 3 519.4994 -7.98 + 520.5061 C31H68O5- 3 520.5072 -2.18 + 521.5185 C34H67NO2- 3 521.5177 1.55 + 532.508 C32H68O5- 2 532.5072 1.47 + 547.3464 C35H47O5- 1 547.3429 6.42 + 547.4037 C36H53NO3- 2 547.4031 1.13 + 550.5219 C35H68NO3- 2 550.5205 2.56 + 551.5245 C35H69NO3- 1 551.5283 -6.82 + 610.5422 C37H72NO5- 1 610.5416 0.99 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 95.0502 99.4 1 + 188.091 105.7 1 + 212.0815 89.7 1 + 237.2219 100 1 + 250.254 288.9 3 + 251.2378 510.2 5 + 263.239 873.4 9 + 266.1658 106.1 1 + 268.2645 820.1 9 + 269.2522 388.6 4 + 294.2819 2298.3 25 + 295.2814 171.8 1 + 310.273 449.6 5 + 502.4941 240.3 2 + 518.4971 407.1 4 + 519.4953 121.6 1 + 520.5061 543.2 6 + 521.5185 203.1 2 + 532.508 257.2 2 + 547.3464 186.1 2 + 547.4037 114.3 1 + 550.5219 89576.8 999 + 551.5245 17993.3 200 + 610.5422 787.2 8 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101931_D0B8.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101931_D0B8.txt new file mode 100644 index 00000000000..05fb765979a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101931_D0B8.txt @@ -0,0 +1,145 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101931_D0B8 +RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1019 +CH$NAME: N-Heptadecanoyl-D-erythro-Sphingosine +CH$NAME: N-Heptadecanoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H69NO3 +CH$EXACT_MASS: 551.5277 +CH$SMILES: OC[C@H](NC(CCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1 +CH$LINK: CAS 67492-16-4 +CH$LINK: CHEBI 86513 +CH$LINK: LIPIDMAPS LMSP02010020 +CH$LINK: PUBCHEM CID:44584335 +CH$LINK: INCHIKEY ICWGMOFDULMCFL-QKSCFGQVSA-N +CH$LINK: CHEMSPIDER 24715876 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-1699 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.142 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 610.5436 +MS$FOCUSED_ION: PRECURSOR_M/Z 610.5416 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 456089 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0udi-0030090000-a5795eec00b786a425ee +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.075 C5H10O- 1 86.0737 15.5 + 95.0505 C6H7O- 1 95.0502 3.24 + 111.4006 C5H51- 1 111.3996 8.72 + 235.2064 C16H27O- 1 235.2067 -1.61 + 237.2227 C16H29O- 1 237.2224 1.36 + 238.223 C15H28NO- 1 238.2176 22.65 + 239.2401 C16H31O- 1 239.238 8.53 + 247.5002 C10H65NO3- 1 247.497 12.77 + 249.2175 C17H29O- 1 249.2224 -19.64 + 250.2522 C14H34O3- 2 250.2513 3.54 + 251.1303 C17H17NO- 2 251.1316 -4.96 + 251.2385 C17H31O- 1 251.238 1.83 + 255.2336 C16H31O2- 1 255.233 2.34 + 260.1324 C15H18NO3- 1 260.1292 12.17 + 263.2387 C18H31O- 1 263.238 2.55 + 268.2659 C17H34NO- 2 268.2646 4.85 + 269.2491 C17H33O2- 1 269.2486 1.86 + 278.2529 C18H32NO- 2 278.2489 14.37 + 281.2487 C18H33O2- 1 281.2486 0.25 + 285.4771 C12H63NO4- 1 285.4763 2.86 + 294.2813 C19H36NO- 2 294.2802 3.48 + 295.2844 C16H39O4- 2 295.2854 -3.34 + 295.5262 C19H67- 3 295.5248 4.68 + 298.2751 C18H36NO2- 2 298.2752 -0.27 + 308.2572 C16H36O5- 3 308.2568 1.26 + 309.2666 C19H35NO2- 2 309.2673 -2.36 + 310.2755 C19H36NO2- 2 310.2752 1.22 + 311.282 C19H37NO2- 3 311.283 -3.24 + 312.1661 C19H22NO3- 2 312.1605 17.91 + 312.2883 C16H40O5- 3 312.2881 0.71 + 381.5309 C18H71NO5- 3 381.5338 -7.5 + 491.4794 C33H63O2- 3 491.4834 -8.1 + 502.4051 C35H52NO- 2 502.4054 -0.72 + 502.5012 C34H64NO- 3 502.4993 3.69 + 503.502 C31H67O4- 3 503.5045 -4.98 + 508.0008 C37H2NO3- 1 508.004 -6.37 + 515.5106 C35H65NO- 3 515.5072 6.74 + 518.4961 C34H64NO2- 3 518.4943 3.48 + 519.4966 C31H67O5- 3 519.4994 -5.4 + 520.5113 C34H66NO2- 3 520.5099 2.78 + 521.5195 C34H67NO2- 3 521.5177 3.36 + 532.5087 C35H66NO2- 2 532.5099 -2.26 + 540.3581 C37H48O3- 3 540.3609 -5.25 + 547.2943 C37H39O4- 1 547.2854 16.28 + 547.348 C35H47O5- 1 547.3429 9.28 + 547.5314 C33H71O5- 3 547.5307 1.34 + 550.5219 C35H68NO3- 2 550.5205 2.51 + 551.5251 C35H69NO3- 1 551.5283 -5.74 +PK$NUM_PEAK: 48 +PK$PEAK: m/z int. rel.int. + 86.075 51.7 1 + 95.0505 143.4 3 + 111.4006 118.1 2 + 235.2064 140.3 3 + 237.2227 2238 49 + 238.223 170.7 3 + 239.2401 193.7 4 + 247.5002 47.4 1 + 249.2175 48 1 + 250.2522 286.4 6 + 251.1303 118.2 2 + 251.2385 2024.5 45 + 255.2336 471.8 10 + 260.1324 47 1 + 263.2387 2666.5 59 + 268.2659 2125.4 47 + 269.2491 1889 41 + 278.2529 66.3 1 + 281.2487 230.1 5 + 285.4771 129.6 2 + 294.2813 8690.9 193 + 295.2844 901.4 20 + 295.5262 55 1 + 298.2751 343.1 7 + 308.2572 49.6 1 + 309.2666 165.3 3 + 310.2755 1210.7 26 + 311.282 50.8 1 + 312.1661 50.1 1 + 312.2883 73.7 1 + 381.5309 48.1 1 + 491.4794 214.8 4 + 502.4051 84.4 1 + 502.5012 853.4 18 + 503.502 292.6 6 + 508.0008 54.4 1 + 515.5106 76.3 1 + 518.4961 852.9 18 + 519.4966 156 3 + 520.5113 2179.3 48 + 521.5195 471.2 10 + 532.5087 268.8 5 + 540.3581 46.3 1 + 547.2943 81.4 1 + 547.348 73.7 1 + 547.5314 55.1 1 + 550.5219 44937.8 999 + 551.5251 9481.6 210 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101943_571D.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101943_571D.txt new file mode 100644 index 00000000000..5730f852371 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101943_571D.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101943_571D +RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Cl]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1019 +CH$NAME: N-Heptadecanoyl-D-erythro-Sphingosine +CH$NAME: N-Heptadecanoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H69NO3 +CH$EXACT_MASS: 551.5277 +CH$SMILES: OC[C@H](NC(CCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1 +CH$LINK: CAS 67492-16-4 +CH$LINK: CHEBI 86513 +CH$LINK: LIPIDMAPS LMSP02010020 +CH$LINK: PUBCHEM CID:44584335 +CH$LINK: INCHIKEY ICWGMOFDULMCFL-QKSCFGQVSA-N +CH$LINK: CHEMSPIDER 24715876 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 86-1667 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 610.5436 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.4971 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19890 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-0000090000-0e9db82f57af96ce322f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.9837 ClH4O3- 1 86.9854 -19.85 + 132.0074 C7H2NO2- 1 132.0091 -13.03 + 133.4559 C3H62Cl- 1 133.4546 9.94 + 213.967 C11HClNO2- 1 213.9701 -14.68 + 227.1991 C14H27O2- 2 227.2017 -11.06 + 586.4998 C35H69ClNO3- 1 586.4971 4.46 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 86.9837 25.4 9 + 132.0074 90.4 33 + 133.4559 37.9 14 + 213.967 63.9 23 + 227.1991 92.2 34 + 586.4998 2681.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101943_CB20.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101943_CB20.txt new file mode 100644 index 00000000000..6c7db699c42 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101943_CB20.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101943_CB20 +RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Cl]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1019 +CH$NAME: N-Heptadecanoyl-D-erythro-Sphingosine +CH$NAME: N-Heptadecanoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H69NO3 +CH$EXACT_MASS: 551.5277 +CH$SMILES: OC[C@H](NC(CCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1 +CH$LINK: CAS 67492-16-4 +CH$LINK: CHEBI 86513 +CH$LINK: LIPIDMAPS LMSP02010020 +CH$LINK: PUBCHEM CID:44584335 +CH$LINK: INCHIKEY ICWGMOFDULMCFL-QKSCFGQVSA-N +CH$LINK: CHEMSPIDER 24715876 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 112-1521 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.142 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 610.5436 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.4971 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3266 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0f96-0003940000-5e6d73de751f7ed78dca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 326.0467 C22H11ClO- 1 326.0504 -11.28 + 434.382 C31H48N- 5 434.3792 6.48 + 442.9467 C30ClO3- 1 442.9541 -16.77 + 550.5158 C35H68NO3- 1 550.5205 -8.49 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 326.0467 22.1 518 + 434.382 18 421 + 442.9467 42.7 999 + 550.5158 32.2 755 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101951_5C2A.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101951_5C2A.txt new file mode 100644 index 00000000000..bbaed6d4f8c --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101951_5C2A.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101951_5C2A +RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+HCOOH-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1019 +CH$NAME: N-Heptadecanoyl-D-erythro-Sphingosine +CH$NAME: N-Heptadecanoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H69NO3 +CH$EXACT_MASS: 551.5277 +CH$SMILES: OC[C@H](NC(CCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1 +CH$LINK: CAS 67492-16-4 +CH$LINK: CHEBI 86513 +CH$LINK: LIPIDMAPS LMSP02010020 +CH$LINK: PUBCHEM CID:44584335 +CH$LINK: INCHIKEY ICWGMOFDULMCFL-QKSCFGQVSA-N +CH$LINK: CHEMSPIDER 24715876 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 96-1400 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.239 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 610.5431 +MS$FOCUSED_ION: PRECURSOR_M/Z 596.5259 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8906 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0006-0090000000-44a6781cb8036c7274a8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 237.2213 C16H29O- 1 237.2224 -4.76 + 251.2404 C17H31O- 2 251.238 9.56 + 281.5366 C15H69O2- 1 281.5303 22.25 + 294.2783 C16H38O4- 2 294.2776 2.52 + 294.35 C18H46O2- 1 294.3503 -1.13 + 537.2705 C35H37O5- 1 537.2646 10.98 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 237.2213 111.7 364 + 251.2404 102.3 334 + 281.5366 34.7 113 + 294.2783 306 999 + 294.35 20.6 67 + 537.2705 35.6 116 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101951_BEEB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101951_BEEB.txt new file mode 100644 index 00000000000..dbd46bb30f5 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101951_BEEB.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101951_BEEB +RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+HCOOH-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1019 +CH$NAME: N-Heptadecanoyl-D-erythro-Sphingosine +CH$NAME: N-Heptadecanoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H69NO3 +CH$EXACT_MASS: 551.5277 +CH$SMILES: OC[C@H](NC(CCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1 +CH$LINK: CAS 67492-16-4 +CH$LINK: CHEBI 86513 +CH$LINK: LIPIDMAPS LMSP02010020 +CH$LINK: PUBCHEM CID:44584335 +CH$LINK: INCHIKEY ICWGMOFDULMCFL-QKSCFGQVSA-N +CH$LINK: CHEMSPIDER 24715876 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 122-1644 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.239 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 610.5427 +MS$FOCUSED_ION: PRECURSOR_M/Z 596.5259 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9825 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0udi-0050090000-23aeba2256c68310d90b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 237.2187 C16H29O- 1 237.2224 -15.51 + 238.2216 C15H28NO- 1 238.2176 16.84 + 263.2363 C18H31O- 1 263.238 -6.47 + 269.2427 C17H33O2- 2 269.2486 -21.85 + 290.0341 C21H6O2- 1 290.0373 -11.18 + 293.1315 C23H17- 2 293.1336 -7.03 + 294.2788 C16H38O4- 2 294.2776 4.29 + 294.5108 C11H68NO5- 3 294.5103 1.86 + 298.2697 C15H38O5- 3 298.2725 -9.42 + 521.5067 C30H67NO5- 4 521.5025 8.16 + 536.4925 C34H64O4- 2 536.481 21.49 + 550.5185 C35H68NO3- 1 550.5205 -3.62 + 551.521 C35H69NO3- 1 551.5283 -13.26 + 573.3404 C36H47NO5- 1 573.346 -9.65 + 578.5232 C36H68NO4- 1 578.5154 13.49 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 237.2187 72.4 117 + 238.2216 126.1 203 + 263.2363 61.9 100 + 269.2427 43.5 70 + 290.0341 23.9 38 + 293.1315 14 22 + 294.2788 107.2 173 + 294.5108 30.8 49 + 298.2697 126.9 205 + 521.5067 27.2 43 + 536.4925 56.8 91 + 550.5185 617.8 999 + 551.521 146.8 237 + 573.3404 40.8 65 + 578.5232 25.5 41 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101953_60AD.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101953_60AD.txt new file mode 100644 index 00000000000..bab8355b114 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N101953_60AD.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N101953_60AD +RECORD_TITLE: N-Heptadecanoyl-D-erythro-Sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+HCOOH-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1019 +CH$NAME: N-Heptadecanoyl-D-erythro-Sphingosine +CH$NAME: N-Heptadecanoylsphingosine +CH$NAME: N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]heptadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H69NO3 +CH$EXACT_MASS: 551.5277 +CH$SMILES: OC[C@H](NC(CCCCCCCCCCCCCCCC)=O)[C@H](O)/C=C/CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-35(39)36-33(32-37)34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h28,30,33-34,37-38H,3-27,29,31-32H2,1-2H3,(H,36,39)/b30-28+/t33-,34+/m0/s1 +CH$LINK: CAS 67492-16-4 +CH$LINK: CHEBI 86513 +CH$LINK: LIPIDMAPS LMSP02010020 +CH$LINK: PUBCHEM CID:44584335 +CH$LINK: INCHIKEY ICWGMOFDULMCFL-QKSCFGQVSA-N +CH$LINK: CHEMSPIDER 24715876 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1611 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.219 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 610.5424 +MS$FOCUSED_ION: PRECURSOR_M/Z 596.5259 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14775 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0udi-0010090000-5feaa8ac2dfde5544483 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 126.0926 C7H12NO- 2 126.0924 1.66 + 255.2335 C16H31O2- 1 255.233 2.12 + 259.2974 C17H39O- 1 259.3006 -12.64 + 270.2423 C13H34O5- 2 270.2412 4.06 + 282.9907 C17HNO4- 1 282.9911 -1.45 + 309.3953 C16H53O4- 2 309.3949 1.13 + 374.9872 C26HNO3- 1 374.9962 -24.04 + 377.5294 C23H69O2- 1 377.5303 -2.45 + 474.1796 C32H26O4- 3 474.1837 -8.64 + 520.5146 C34H66NO2- 3 520.5099 8.95 + 536.5053 C34H66NO3- 2 536.5048 0.92 + 550.5227 C35H68NO3- 2 550.5205 3.98 + 551.5205 C35H69NO3- 1 551.5283 -14.18 + 596.5218 C36H70NO5- 1 596.5259 -6.92 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 126.0926 29.2 40 + 255.2335 37 51 + 259.2974 56.2 77 + 270.2423 45.1 62 + 282.9907 116.8 161 + 309.3953 23.2 32 + 374.9872 58.2 80 + 377.5294 42.2 58 + 474.1796 63 87 + 520.5146 17.8 24 + 536.5053 116.5 161 + 550.5227 721.6 999 + 551.5205 453 627 + 596.5218 233.5 323 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102007_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102007_EF88.txt new file mode 100644 index 00000000000..212dd1fa93a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102007_EF88.txt @@ -0,0 +1,125 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102007_EF88 +RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1020 +CH$NAME: N-oleoyl-D-erythro-sphingosine +CH$NAME: N-(oleoyl)-ceramide +CH$NAME: (Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C36H69NO3 +CH$EXACT_MASS: 563.5277 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\CCCCCCCC)O +CH$IUPAC: InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38-39H,3-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b18-17-,31-29+/t34-,35+/m0/s1 +CH$LINK: CAS 5966-28-9 +CH$LINK: CHEBI 77996 +CH$LINK: LIPIDMAPS LMSP02010003 +CH$LINK: PUBCHEM CID:5283563 +CH$LINK: INCHIKEY OBFSLMQLPNKVRW-RHPAUOISSA-N +CH$LINK: CHEMSPIDER 4446676 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-566 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.185 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 586.5185 +MS$FOCUSED_ION: PRECURSOR_M/Z 564.535 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 285727 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0090000000-a4ba9c2731a69212fb85 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0641 C4H8N+ 2 70.0651 -14.47 + 71.087 C5H11+ 1 71.0855 20.91 + 81.0701 C6H9+ 1 81.0699 3.12 + 82.0653 C5H8N+ 1 82.0651 2.22 + 83.0849 C6H11+ 1 83.0855 -7.71 + 85.1032 C6H13+ 1 85.1012 23.68 + 99.0796 C6H11O+ 1 99.0804 -8.58 + 109.1008 C8H13+ 1 109.1012 -3.05 + 111.1163 C8H15+ 1 111.1168 -5.17 + 121.0998 C9H13+ 1 121.1012 -11.76 + 123.1152 C9H15+ 1 123.1168 -13.28 + 131.0681 C6H11O3+ 1 131.0703 -16.76 + 135.1159 C10H15+ 1 135.1168 -7.22 + 149.1311 C11H17+ 1 149.1325 -9.18 + 163.1474 C12H19+ 1 163.1481 -4.34 + 198.1812 C12H24NO+ 1 198.1852 -20.21 + 209.1902 C14H25O+ 1 209.19 0.92 + 211.2033 C14H27O+ 1 211.2056 -11.03 + 211.2496 C11H33NO2+ 1 211.2506 -4.42 + 247.2444 C18H31+ 2 247.242 9.75 + 252.2691 C17H34N+ 2 252.2686 2.21 + 253.2734 C14H37O3+ 2 253.2737 -1.21 + 264.2691 C18H34N+ 2 264.2686 1.98 + 265.2721 C15H37O3+ 2 265.2737 -6.19 + 266.2824 C15H38O3+ 2 266.2815 3.35 + 282.2791 C18H36NO+ 1 282.2791 -0.29 + 283.2832 C18H37NO+ 1 283.287 -13.39 + 300.2723 C21H34N+ 2 300.2686 12.37 + 307.2593 C20H35O2+ 1 307.2632 -12.46 + 413.9982 C32NO+ 1 413.9974 1.91 + 453.9946 C34NO2+ 2 453.9924 5.05 + 511.4917 C32H65NO3+ 2 511.4959 -8.23 + 516.5158 C35H66NO+ 2 516.5139 3.69 + 517.5135 C35H67NO+ 1 517.5217 -15.8 + 528.5141 C36H66NO+ 1 528.5139 0.44 + 529.5159 C36H67NO+ 1 529.5217 -10.96 + 546.5251 C36H68NO2+ 1 546.5245 1.26 + 547.5247 C36H69NO2+ 1 547.5323 -13.87 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 70.0641 161.6 3 + 71.087 262.8 5 + 81.0701 343.6 6 + 82.0653 593.5 11 + 83.0849 55.1 1 + 85.1032 92.3 1 + 99.0796 52 1 + 109.1008 407.6 7 + 111.1163 141.8 2 + 121.0998 339.8 6 + 123.1152 120.2 2 + 131.0681 142.8 2 + 135.1159 113.5 2 + 149.1311 210.2 4 + 163.1474 197.6 3 + 198.1812 129.5 2 + 209.1902 107.7 2 + 211.2033 70.2 1 + 211.2496 146.3 2 + 247.2444 201.3 3 + 252.2691 4706.4 92 + 253.2734 143.1 2 + 264.2691 51094.3 999 + 265.2721 3854 75 + 266.2824 107.5 2 + 282.2791 7305.9 142 + 283.2832 626.2 12 + 300.2723 68.7 1 + 307.2593 182 3 + 413.9982 72.4 1 + 453.9946 174.5 3 + 511.4917 86.2 1 + 516.5158 918.2 17 + 517.5135 89.7 1 + 528.5141 569.8 11 + 529.5159 225.7 4 + 546.5251 3197.9 62 + 547.5247 410.8 8 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102007_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102007_F638.txt new file mode 100644 index 00000000000..3e1429a2d0f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102007_F638.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102007_F638 +RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1020 +CH$NAME: N-oleoyl-D-erythro-sphingosine +CH$NAME: N-(oleoyl)-ceramide +CH$NAME: (Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C36H69NO3 +CH$EXACT_MASS: 563.5277 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\CCCCCCCC)O +CH$IUPAC: InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38-39H,3-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b18-17-,31-29+/t34-,35+/m0/s1 +CH$LINK: CAS 5966-28-9 +CH$LINK: CHEBI 77996 +CH$LINK: LIPIDMAPS LMSP02010003 +CH$LINK: PUBCHEM CID:5283563 +CH$LINK: INCHIKEY OBFSLMQLPNKVRW-RHPAUOISSA-N +CH$LINK: CHEMSPIDER 4446676 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-1596 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.181 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 586.5189 +MS$FOCUSED_ION: PRECURSOR_M/Z 564.535 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 300391 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-01ot-0060090000-95fe3873de5a2e23e1ca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0547 C6H7+ 1 79.0542 5.5 + 81.0714 C6H9+ 1 81.0699 18.22 + 83.0869 C6H11+ 1 83.0855 17.03 + 85.102 C6H13+ 1 85.1012 10.24 + 93.0683 C7H9+ 1 93.0699 -17.17 + 95.0863 C7H11+ 1 95.0855 8.25 + 109.1012 C8H13+ 1 109.1012 -0.15 + 135.1177 C10H15+ 1 135.1168 6.33 + 149.1307 C11H17+ 1 149.1325 -11.91 + 151.1463 C11H19+ 1 151.1481 -11.78 + 156.1394 C9H18NO+ 1 156.1383 7.02 + 163.1489 C12H19+ 1 163.1481 4.54 + 179.181 C13H23+ 1 179.1794 8.94 + 205.1905 C15H25+ 1 205.1951 -22.28 + 211.2036 C14H27O+ 1 211.2056 -9.47 + 217.0841 C13H13O3+ 2 217.0859 -8.41 + 247.2424 C18H31+ 1 247.242 1.52 + 252.2695 C17H34N+ 2 252.2686 3.52 + 253.274 C14H37O3+ 2 253.2737 1.23 + 264.2697 C18H34N+ 2 264.2686 4.15 + 265.272 C15H37O3+ 2 265.2737 -6.57 + 282.2795 C18H36NO+ 1 282.2791 1.28 + 283.282 C18H37NO+ 1 283.287 -17.62 + 308.3824 C19H50NO+ 1 308.3887 -20.26 + 324.2887 C20H38NO2+ 2 324.2897 -3.12 + 516.5147 C35H66NO+ 2 516.5139 1.5 + 517.5095 C35H65O2+ 2 517.4979 22.45 + 528.5137 C36H66NO+ 1 528.5139 -0.33 + 529.5171 C36H67NO+ 1 529.5217 -8.64 + 546.5256 C36H68NO2+ 1 546.5245 2.07 + 547.5303 C36H69NO2+ 1 547.5323 -3.58 + 564.5313 C36H70NO3+ 1 564.535 -6.54 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 79.0547 345.1 10 + 81.0714 183.6 5 + 83.0869 84.4 2 + 85.102 124.5 3 + 93.0683 115.2 3 + 95.0863 121 3 + 109.1012 104.1 3 + 135.1177 196 5 + 149.1307 52 1 + 151.1463 182.7 5 + 156.1394 136.9 4 + 163.1489 132.3 3 + 179.181 93.9 2 + 205.1905 85 2 + 211.2036 52.3 1 + 217.0841 53.4 1 + 247.2424 259.7 7 + 252.2695 1721.6 50 + 253.274 149 4 + 264.2697 24456.8 721 + 265.272 1088.5 32 + 282.2795 5007.5 147 + 283.282 238.1 7 + 308.3824 42.8 1 + 324.2887 36.1 1 + 516.5147 1298.8 38 + 517.5095 122 3 + 528.5137 3988.3 117 + 529.5171 565.2 16 + 546.5256 33844.8 999 + 547.5303 4843.7 142 + 564.5313 245.4 7 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102007_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102007_FB57.txt new file mode 100644 index 00000000000..4724db3614b --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102007_FB57.txt @@ -0,0 +1,137 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102007_FB57 +RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1020 +CH$NAME: N-oleoyl-D-erythro-sphingosine +CH$NAME: N-(oleoyl)-ceramide +CH$NAME: (Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C36H69NO3 +CH$EXACT_MASS: 563.5277 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\CCCCCCCC)O +CH$IUPAC: InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38-39H,3-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b18-17-,31-29+/t34-,35+/m0/s1 +CH$LINK: CAS 5966-28-9 +CH$LINK: CHEBI 77996 +CH$LINK: LIPIDMAPS LMSP02010003 +CH$LINK: PUBCHEM CID:5283563 +CH$LINK: INCHIKEY OBFSLMQLPNKVRW-RHPAUOISSA-N +CH$LINK: CHEMSPIDER 4446676 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1033 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 586.5194 +MS$FOCUSED_ION: PRECURSOR_M/Z 564.535 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 227592 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-2090000000-918ec0aa7487e38f24ad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0656 C4H8N+ 1 70.0651 6.8 + 77.0385 C6H5+ 1 77.0386 -1.49 + 79.0542 C6H7+ 1 79.0542 -0.42 + 80.05 C5H6N+ 1 80.0495 5.97 + 81.0699 C6H9+ 1 81.0699 0.49 + 82.0655 C5H8N+ 1 82.0651 5.04 + 83.0687 C2H11O3+ 1 83.0703 -18.93 + 83.0854 C6H11+ 1 83.0855 -1.61 + 85.0997 C6H13+ 1 85.1012 -17.39 + 86.0602 C4H8NO+ 1 86.06 2.41 + 91.0535 C7H7+ 1 91.0542 -7.44 + 93.0695 C7H9+ 1 93.0699 -3.73 + 94.064 C6H8N+ 2 94.0651 -11.63 + 95.07 C3H11O3+ 1 95.0703 -2.87 + 95.0854 C7H11+ 1 95.0855 -1.3 + 96.0812 C6H10N+ 1 96.0808 3.99 + 97.101 C7H13+ 1 97.1012 -2.34 + 107.0858 C8H11+ 1 107.0855 2.58 + 108.0802 C7H10N+ 2 108.0808 -5.66 + 109.1006 C8H13+ 1 109.1012 -5.34 + 110.0969 C7H12N+ 1 110.0964 4.49 + 111.0815 C7H11O+ 1 111.0804 9.83 + 111.1171 C8H15+ 1 111.1168 2.49 + 121.1018 C9H13+ 1 121.1012 5.06 + 123.1172 C9H15+ 1 123.1168 3.27 + 124.1126 C8H14N+ 1 124.1121 4.61 + 133.1014 C10H13+ 1 133.1012 1.96 + 135.1172 C10H15+ 1 135.1168 2.88 + 139.1094 C9H15O+ 1 139.1117 -16.69 + 142.1198 C8H16NO+ 1 142.1226 -19.75 + 154.1589 C10H20N+ 2 154.159 -1.1 + 163.1487 C12H19+ 1 163.1481 3.25 + 193.1967 C14H25+ 1 193.1951 8.18 + 196.2051 C13H26N+ 2 196.206 -4.32 + 209.1874 C14H25O+ 1 209.19 -12.23 + 226.255 C15H32N+ 2 226.2529 9.16 + 238.2536 C16H32N+ 2 238.2529 2.98 + 247.2391 C18H31+ 1 247.242 -11.8 + 252.2694 C17H34N+ 2 252.2686 3.4 + 264.2693 C18H34N+ 2 264.2686 2.74 + 265.2723 C15H37O3+ 2 265.2737 -5.53 + 266.401 C14H52NO2+ 1 266.3993 6.46 + 282.2788 C18H36NO+ 1 282.2791 -1.33 + 283.2823 C18H37NO+ 1 283.287 -16.61 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 70.0656 740.7 20 + 77.0385 265.4 7 + 79.0542 1388 38 + 80.05 255 7 + 81.0699 1125.1 31 + 82.0655 4686.4 130 + 83.0687 173.6 4 + 83.0854 810 22 + 85.0997 59.6 1 + 86.0602 202.3 5 + 91.0535 145.2 4 + 93.0695 1140.3 31 + 94.064 133.6 3 + 95.07 149.8 4 + 95.0854 1645.4 45 + 96.0812 1281.7 35 + 97.101 136.4 3 + 107.0858 714.9 19 + 108.0802 121.8 3 + 109.1006 700.5 19 + 110.0969 315.3 8 + 111.0815 156 4 + 111.1171 197.7 5 + 121.1018 796.6 22 + 123.1172 297.4 8 + 124.1126 65 1 + 133.1014 157.2 4 + 135.1172 495 13 + 139.1094 85.3 2 + 142.1198 37.2 1 + 154.1589 169.4 4 + 163.1487 44.7 1 + 193.1967 55.6 1 + 196.2051 63.1 1 + 209.1874 98.9 2 + 226.255 91.4 2 + 238.2536 50.5 1 + 247.2391 60.4 1 + 252.2694 2696.3 75 + 264.2693 35741.3 999 + 265.2723 3018.6 84 + 266.401 36.7 1 + 282.2788 2344.4 65 + 283.2823 584.1 16 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102012_1273.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102012_1273.txt new file mode 100644 index 00000000000..e4b85712090 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102012_1273.txt @@ -0,0 +1,111 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102012_1273 +RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1020 +CH$NAME: N-oleoyl-D-erythro-sphingosine +CH$NAME: N-(oleoyl)-ceramide +CH$NAME: (Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C36H69NO3 +CH$EXACT_MASS: 563.5277 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\CCCCCCCC)O +CH$IUPAC: InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38-39H,3-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b18-17-,31-29+/t34-,35+/m0/s1 +CH$LINK: CAS 5966-28-9 +CH$LINK: CHEBI 77996 +CH$LINK: LIPIDMAPS LMSP02010003 +CH$LINK: PUBCHEM CID:5283563 +CH$LINK: INCHIKEY OBFSLMQLPNKVRW-RHPAUOISSA-N +CH$LINK: CHEMSPIDER 4446676 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1427 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 586.5186 +MS$FOCUSED_ION: PRECURSOR_M/Z 546.5245 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 149585 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0090000000-eabb4bac265bdbdab5ed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0377 C6H5+ 1 77.0386 -11.36 + 79.0542 C6H7+ 1 79.0542 -0.64 + 81.0698 C6H9+ 1 81.0699 -1.36 + 82.0644 C5H8N+ 1 82.0651 -9.4 + 83.0848 C6H11+ 1 83.0855 -8.89 + 85.0997 C6H13+ 1 85.1012 -17.67 + 95.0834 C7H11+ 1 95.0855 -22.56 + 96.0805 C6H10N+ 1 96.0808 -3.03 + 97.1006 C7H13+ 1 97.1012 -5.76 + 107.0842 C8H11+ 1 107.0855 -12.83 + 111.1164 C8H15+ 1 111.1168 -3.45 + 121.1012 C9H13+ 1 121.1012 0.35 + 135.1147 C10H15+ 1 135.1168 -16.06 + 149.1318 C11H17+ 1 149.1325 -4.42 + 209.1864 C14H25O+ 1 209.19 -17.13 + 236.2419 C16H30N+ 1 236.2373 19.47 + 247.001 C18HNO+ 1 247.0053 -17.13 + 247.2455 C18H31+ 2 247.242 13.97 + 252.269 C17H34N+ 1 252.2686 1.73 + 253.271 C17H35N+ 1 253.2764 -21.28 + 264.2689 C18H34N+ 1 264.2686 1.31 + 265.2726 C18H35N+ 1 265.2764 -14.41 + 282.2796 C18H36NO+ 1 282.2791 1.54 + 283.285 C18H37NO+ 1 283.287 -6.89 + 294.2765 C19H36NO+ 1 294.2791 -9.09 + 324.2893 C20H38NO2+ 1 324.2897 -1.2 + 385.1785 C29H23N+ 1 385.1825 -10.44 + 487.1685 C36H23O2+ 2 487.1693 -1.49 + 516.5158 C35H66NO+ 2 516.5139 3.7 + 528.5143 C36H66NO+ 1 528.5139 0.69 + 546.5276 C36H68NO2+ 1 546.5245 5.68 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 77.0377 257.1 9 + 79.0542 72 2 + 81.0698 330.4 12 + 82.0644 339.2 12 + 83.0848 309 11 + 85.0997 88 3 + 95.0834 421.6 15 + 96.0805 145.3 5 + 97.1006 112.5 4 + 107.0842 167.9 6 + 111.1164 154.1 5 + 121.1012 448.2 16 + 135.1147 230.4 8 + 149.1318 88 3 + 209.1864 48.2 1 + 236.2419 110.3 4 + 247.001 62.3 2 + 247.2455 192.6 7 + 252.269 1693.1 62 + 253.271 400.9 14 + 264.2689 27249.8 999 + 265.2726 2493.8 91 + 282.2796 4239.8 155 + 283.285 748.3 27 + 294.2765 187.8 6 + 324.2893 76.3 2 + 385.1785 89.1 3 + 487.1685 33.1 1 + 516.5158 196.1 7 + 528.5143 256.6 9 + 546.5276 1079.9 39 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102012_A098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102012_A098.txt new file mode 100644 index 00000000000..f6f315f7a6c --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102012_A098.txt @@ -0,0 +1,121 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102012_A098 +RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1020 +CH$NAME: N-oleoyl-D-erythro-sphingosine +CH$NAME: N-(oleoyl)-ceramide +CH$NAME: (Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C36H69NO3 +CH$EXACT_MASS: 563.5277 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\CCCCCCCC)O +CH$IUPAC: InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38-39H,3-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b18-17-,31-29+/t34-,35+/m0/s1 +CH$LINK: CAS 5966-28-9 +CH$LINK: CHEBI 77996 +CH$LINK: LIPIDMAPS LMSP02010003 +CH$LINK: PUBCHEM CID:5283563 +CH$LINK: INCHIKEY OBFSLMQLPNKVRW-RHPAUOISSA-N +CH$LINK: CHEMSPIDER 4446676 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-320 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.153 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 586.5187 +MS$FOCUSED_ION: PRECURSOR_M/Z 546.5245 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 98751 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-3090000000-19f5a346cf64693a0a35 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0641 C4H8N+ 1 70.0651 -15.13 + 71.0852 C5H11+ 1 71.0855 -4.37 + 79.0539 C6H7+ 1 79.0542 -4.12 + 81.07 C6H9+ 1 81.0699 1.45 + 82.0649 C5H8N+ 1 82.0651 -2.69 + 83.0863 C6H11+ 1 83.0855 9.73 + 84.0802 C5H10N+ 1 84.0808 -6.34 + 86.0954 C5H12N+ 1 86.0964 -11.34 + 91.054 C7H7+ 1 91.0542 -2.98 + 93.0693 C7H9+ 1 93.0699 -5.75 + 94.064 C6H8N+ 1 94.0651 -11.83 + 95.0847 C7H11+ 1 95.0855 -8.79 + 96.08 C6H10N+ 1 96.0808 -7.9 + 107.0846 C8H11+ 1 107.0855 -8.54 + 109.1001 C8H13+ 1 109.1012 -9.98 + 119.0854 C9H11+ 1 119.0855 -1.16 + 121.0985 C9H13+ 1 121.1012 -22.36 + 123.0805 C8H11O+ 1 123.0804 0.26 + 123.116 C9H15+ 1 123.1168 -7.05 + 135.1163 C10H15+ 1 135.1168 -3.91 + 149.1318 C11H17+ 1 149.1325 -4.63 + 163.1445 C12H19+ 1 163.1481 -22.31 + 177.1665 C13H21+ 1 177.1638 15.17 + 184.2071 C12H26N+ 1 184.206 5.98 + 211.2278 C14H29N+ 1 211.2295 -8.03 + 247.1678 C16H23O2+ 1 247.1693 -6.03 + 247.2413 C18H31+ 1 247.242 -3.06 + 252.2693 C17H34N+ 1 252.2686 2.68 + 262.253 C18H32N+ 1 262.2529 0.26 + 263.2547 C18H33N+ 1 263.2608 -22.95 + 264.2688 C18H34N+ 1 264.2686 0.85 + 265.2725 C18H35N+ 1 265.2764 -14.53 + 282.2802 C18H36NO+ 1 282.2791 3.78 + 283.2849 C18H37NO+ 1 283.287 -7.21 + 294.2174 C21H28N+ 1 294.2216 -14.2 + 319.0505 C26H7+ 1 319.0542 -11.62 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 70.0641 208.9 14 + 71.0852 250.1 17 + 79.0539 598 42 + 81.07 1107 78 + 82.0649 2230.2 157 + 83.0863 169.8 11 + 84.0802 79.6 5 + 86.0954 200.9 14 + 91.054 111.1 7 + 93.0693 427.1 30 + 94.064 144.3 10 + 95.0847 766.5 54 + 96.08 1409.8 99 + 107.0846 154.3 10 + 109.1001 314.3 22 + 119.0854 119.3 8 + 121.0985 219.9 15 + 123.0805 61.8 4 + 123.116 133.1 9 + 135.1163 123.8 8 + 149.1318 208.5 14 + 163.1445 154.3 10 + 177.1665 203.9 14 + 184.2071 102.3 7 + 211.2278 26.4 1 + 247.1678 146.5 10 + 247.2413 49 3 + 252.2693 904.4 63 + 262.253 144.2 10 + 263.2547 293 20 + 264.2688 14165 999 + 265.2725 1447.7 102 + 282.2802 1008.9 71 + 283.2849 177 12 + 294.2174 92.4 6 + 319.0505 71.5 5 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102012_E098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102012_E098.txt new file mode 100644 index 00000000000..687a50fff1e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102012_E098.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102012_E098 +RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1020 +CH$NAME: N-oleoyl-D-erythro-sphingosine +CH$NAME: N-(oleoyl)-ceramide +CH$NAME: (Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C36H69NO3 +CH$EXACT_MASS: 563.5277 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\CCCCCCCC)O +CH$IUPAC: InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38-39H,3-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b18-17-,31-29+/t34-,35+/m0/s1 +CH$LINK: CAS 5966-28-9 +CH$LINK: CHEBI 77996 +CH$LINK: LIPIDMAPS LMSP02010003 +CH$LINK: PUBCHEM CID:5283563 +CH$LINK: INCHIKEY OBFSLMQLPNKVRW-RHPAUOISSA-N +CH$LINK: CHEMSPIDER 4446676 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1270 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.153 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 586.5186 +MS$FOCUSED_ION: PRECURSOR_M/Z 546.5245 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 153054 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03dj-0090060000-4d04de2ce5b01a2bc35f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0859 C5H11+ 1 71.0855 4.98 + 79.0558 C6H7+ 1 79.0542 19.41 + 81.0683 C6H9+ 1 81.0699 -19.57 + 96.0787 C6H10N+ 1 96.0808 -21.34 + 121.1008 C9H13+ 1 121.1012 -2.83 + 193.1937 C14H25+ 1 193.1951 -7.04 + 227.1765 C17H23+ 1 227.1794 -12.98 + 247.2397 C18H31+ 1 247.242 -9.4 + 252.2684 C17H34N+ 1 252.2686 -0.6 + 264.2688 C18H34N+ 1 264.2686 0.96 + 265.2729 C18H35N+ 1 265.2764 -13.2 + 282.2793 C18H36NO+ 1 282.2791 0.69 + 283.2815 C18H37NO+ 1 283.287 -19.24 + 427 C33HNO+ 1 427.0053 -12.31 + 464.1077 C35H14NO+ 1 464.107 1.43 + 516.5153 C35H66NO+ 2 516.5139 2.76 + 517.5151 C35H67NO+ 1 517.5217 -12.74 + 528.5113 C36H66NO+ 1 528.5139 -4.99 + 529.5187 C36H67NO+ 1 529.5217 -5.71 + 546.525 C36H68NO2+ 1 546.5245 0.96 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 71.0859 60.6 3 + 79.0558 267.1 15 + 81.0683 255.2 14 + 96.0787 127.6 7 + 121.1008 458.6 25 + 193.1937 205.5 11 + 227.1765 83.3 4 + 247.2397 136.8 7 + 252.2684 1296.5 73 + 264.2688 17677.8 999 + 265.2729 971.4 54 + 282.2793 1731.4 97 + 283.2815 51.6 2 + 427 41.7 2 + 464.1077 21.6 1 + 516.5153 430.3 24 + 517.5151 245.4 13 + 528.5113 1623.8 91 + 529.5187 224.7 12 + 546.525 13949 788 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102016_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102016_2347.txt new file mode 100644 index 00000000000..8b16d87e117 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102016_2347.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102016_2347 +RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1020 +CH$NAME: N-oleoyl-D-erythro-sphingosine +CH$NAME: N-(oleoyl)-ceramide +CH$NAME: (Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C36H69NO3 +CH$EXACT_MASS: 563.5277 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\CCCCCCCC)O +CH$IUPAC: InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38-39H,3-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b18-17-,31-29+/t34-,35+/m0/s1 +CH$LINK: CAS 5966-28-9 +CH$LINK: CHEBI 77996 +CH$LINK: LIPIDMAPS LMSP02010003 +CH$LINK: PUBCHEM CID:5283563 +CH$LINK: INCHIKEY OBFSLMQLPNKVRW-RHPAUOISSA-N +CH$LINK: CHEMSPIDER 4446676 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 89-588 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.153 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 586.5187 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.517 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7258 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-0000090000-e45ec4a4eb58fa6b3f9c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.06 C4H9O2+ 1 89.0597 3.14 + 253.4957 C11H66NaO2+ 2 253.4955 0.61 + 362.1804 C22H27NaO3+ 5 362.1852 -13.39 + 381.0607 C30H7N+ 6 381.0573 8.82 + 402.2778 C26H37NNaO+ 2 402.2767 2.62 + 538.5187 C34H68NO3+ 3 538.5194 -1.21 + 568.507 C36H67NNaO2+ 1 568.5064 1.05 + 586.5185 C36H69NNaO3+ 1 586.517 2.63 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 89.06 120 93 + 253.4957 108.4 84 + 362.1804 74.7 58 + 381.0607 46.2 35 + 402.2778 85.6 66 + 538.5187 18.8 14 + 568.507 48.6 37 + 586.5185 1284.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102016_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102016_9EE2.txt new file mode 100644 index 00000000000..a1b85f3f5a9 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102016_9EE2.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102016_9EE2 +RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1020 +CH$NAME: N-oleoyl-D-erythro-sphingosine +CH$NAME: N-(oleoyl)-ceramide +CH$NAME: (Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C36H69NO3 +CH$EXACT_MASS: 563.5277 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\CCCCCCCC)O +CH$IUPAC: InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38-39H,3-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b18-17-,31-29+/t34-,35+/m0/s1 +CH$LINK: CAS 5966-28-9 +CH$LINK: CHEBI 77996 +CH$LINK: LIPIDMAPS LMSP02010003 +CH$LINK: PUBCHEM CID:5283563 +CH$LINK: INCHIKEY OBFSLMQLPNKVRW-RHPAUOISSA-N +CH$LINK: CHEMSPIDER 4446676 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 97-1268 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.153 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 586.5186 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.517 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 481622 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-0000090000-2ddb6ce1ddb120e1ffab +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 568.5084 C36H67NNaO2+ 1 568.5064 3.5 + 586.5187 C36H69NNaO3+ 1 586.517 3.02 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 568.5084 156.2 1 + 586.5187 95362.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102016_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102016_CC60.txt new file mode 100644 index 00000000000..854dc51832f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102016_CC60.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102016_CC60 +RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1020 +CH$NAME: N-oleoyl-D-erythro-sphingosine +CH$NAME: N-(oleoyl)-ceramide +CH$NAME: (Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C36H69NO3 +CH$EXACT_MASS: 563.5277 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\CCCCCCCC)O +CH$IUPAC: InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38-39H,3-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b18-17-,31-29+/t34-,35+/m0/s1 +CH$LINK: CAS 5966-28-9 +CH$LINK: CHEBI 77996 +CH$LINK: LIPIDMAPS LMSP02010003 +CH$LINK: PUBCHEM CID:5283563 +CH$LINK: INCHIKEY OBFSLMQLPNKVRW-RHPAUOISSA-N +CH$LINK: CHEMSPIDER 4446676 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 89-1562 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 586.5186 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.517 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 448321 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-0000090000-478a9859901d75655db9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.058 C2H10NaO2+ 2 89.0573 7.77 + 177.1096 C9H16NNaO+ 1 177.1124 -15.77 + 207.1763 C14H23O+ 3 207.1743 9.48 + 568.5033 C36H67NNaO2+ 1 568.5064 -5.38 + 586.5186 C36H69NNaO3+ 1 586.517 2.77 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 89.058 107.6 1 + 177.1096 120.2 1 + 207.1763 145.5 1 + 568.5033 163 1 + 586.5186 90183.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102026_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102026_9C9C.txt new file mode 100644 index 00000000000..f9f3b36eae6 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102026_9C9C.txt @@ -0,0 +1,137 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102026_9C9C +RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1020 +CH$NAME: N-oleoyl-D-erythro-sphingosine +CH$NAME: N-(oleoyl)-ceramide +CH$NAME: (Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C36H69NO3 +CH$EXACT_MASS: 563.5277 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\CCCCCCCC)O +CH$IUPAC: InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38-39H,3-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b18-17-,31-29+/t34-,35+/m0/s1 +CH$LINK: CAS 5966-28-9 +CH$LINK: CHEBI 77996 +CH$LINK: LIPIDMAPS LMSP02010003 +CH$LINK: PUBCHEM CID:5283563 +CH$LINK: INCHIKEY OBFSLMQLPNKVRW-RHPAUOISSA-N +CH$LINK: CHEMSPIDER 4446676 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 83-1620 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.167 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 622.5423 +MS$FOCUSED_ION: PRECURSOR_M/Z 562.5205 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 65904 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0098010000-2b122ffed96a3c592cd3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.0456 C4H6NO- 1 84.0455 1.21 + 94.4427 C2H56N- 1 94.4418 9.04 + 97.0653 C6H9O- 1 97.0659 -6.43 + 111.0792 C7H11O- 1 111.0815 -20.76 + 119.2036 C5H27O2- 1 119.2017 16.54 + 125.0876 C7H11NO- 1 125.0846 23.79 + 211.2083 C14H27O- 1 211.2067 7.53 + 235.2061 C16H27O- 1 235.2067 -2.61 + 237.221 C16H29O- 1 237.2224 -6.03 + 238.0662 C18H8N- 2 238.0662 -0.05 + 238.2243 C16H30O- 1 238.2302 -24.93 + 250.2554 C17H32N- 2 250.254 5.58 + 255.2306 C16H31O2- 1 255.233 -9.04 + 261.2206 C18H29O- 1 261.2224 -6.99 + 263.2365 C18H31O- 1 263.238 -5.75 + 264.24 C18H32O- 1 264.2459 -22.23 + 266.2476 C17H32NO- 1 266.2489 -5.02 + 268.2628 C17H34NO- 1 268.2646 -6.53 + 270.0279 C18H6O3- 1 270.0322 -16.06 + 279.2707 C19H35O- 1 279.2693 5.02 + 280.2642 C18H34NO- 1 280.2646 -1.49 + 281.2486 C18H33O2- 1 281.2486 -0.04 + 282.254 C18H34O2- 1 282.2564 -8.5 + 286.0675 C22H8N- 2 286.0662 4.52 + 302.2915 C21H36N- 2 302.2853 20.39 + 304.2615 C20H34NO- 1 304.2646 -10.04 + 306.2799 C20H36NO- 1 306.2802 -1.24 + 307.2825 C20H37NO- 1 307.2881 -18.06 + 308.0287 C24H4O- 2 308.0268 6.28 + 308.0897 C22H12O2- 1 308.0843 17.59 + 313.1676 C19H23NO3- 2 313.1683 -2.42 + 320.2528 C24H32- 2 320.2509 5.76 + 322.2747 C20H36NO2- 1 322.2752 -1.52 + 323.1791 C25H23- 1 323.1805 -4.4 + 353.1725 C25H23NO- 1 353.1785 -16.94 + 359.2748 C27H35- 2 359.2744 1.1 + 487.4773 C33H61NO- 2 487.4759 3 + 488.4849 C33H62NO- 2 488.4837 2.4 + 502.4942 C34H64NO- 1 502.4993 -10.26 + 511.2487 C36H33NO2- 1 511.2517 -5.83 + 514.505 C35H64NO- 2 514.4993 11 + 515.4376 C33H57NO3- 2 515.4344 6.23 + 530.4846 C35H64NO2- 1 530.4943 -18.23 + 533.5048 C35H65O3- 2 533.4939 20.47 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 84.0456 76 16 + 94.4427 19.6 4 + 97.0653 206.5 44 + 111.0792 165 35 + 119.2036 29 6 + 125.0876 32.5 6 + 211.2083 117 24 + 235.2061 119.3 25 + 237.221 1171.8 250 + 238.0662 68.7 14 + 238.2243 180.5 38 + 250.2554 25 5 + 255.2306 110.9 23 + 261.2206 205.7 43 + 263.2365 1697.2 362 + 264.24 239.3 51 + 266.2476 360.5 77 + 268.2628 178.1 38 + 270.0279 22.8 4 + 279.2707 289 61 + 280.2642 579.2 123 + 281.2486 320.1 68 + 282.254 142.1 30 + 286.0675 63.6 13 + 302.2915 25.5 5 + 304.2615 82.9 17 + 306.2799 4675.9 999 + 307.2825 386.8 82 + 308.0287 37.5 8 + 308.0897 42.4 9 + 313.1676 90 19 + 320.2528 51.4 10 + 322.2747 317 67 + 323.1791 28 5 + 353.1725 107.3 22 + 359.2748 14.9 3 + 487.4773 117.5 25 + 488.4849 83.7 17 + 502.4942 92.5 19 + 511.2487 29 6 + 514.505 508.4 108 + 515.4376 76.1 16 + 530.4846 40 8 + 533.5048 62.2 13 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102026_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102026_9CB7.txt new file mode 100644 index 00000000000..b6b90d2fae3 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102026_9CB7.txt @@ -0,0 +1,111 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102026_9CB7 +RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1020 +CH$NAME: N-oleoyl-D-erythro-sphingosine +CH$NAME: N-(oleoyl)-ceramide +CH$NAME: (Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C36H69NO3 +CH$EXACT_MASS: 563.5277 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\CCCCCCCC)O +CH$IUPAC: InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38-39H,3-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b18-17-,31-29+/t34-,35+/m0/s1 +CH$LINK: CAS 5966-28-9 +CH$LINK: CHEBI 77996 +CH$LINK: LIPIDMAPS LMSP02010003 +CH$LINK: PUBCHEM CID:5283563 +CH$LINK: INCHIKEY OBFSLMQLPNKVRW-RHPAUOISSA-N +CH$LINK: CHEMSPIDER 4446676 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 82-1662 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.165 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 622.5431 +MS$FOCUSED_ION: PRECURSOR_M/Z 562.5205 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 147865 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0010090000-d3c470aeaa114ab63872 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.064 C6H9O- 1 97.0659 -19.5 + 196.0126 C12H4O3- 1 196.0166 -20.34 + 202.0261 C14H4NO- 1 202.0298 -18.34 + 237.2211 C16H29O- 1 237.2224 -5.22 + 237.2612 C17H33- 1 237.2588 10.36 + 263.2386 C18H31O- 1 263.238 1.95 + 264.0879 C20H10N- 2 264.0819 22.98 + 264.2427 C18H32O- 1 264.2459 -12.1 + 279.2637 C19H35O- 2 279.2693 -20.11 + 280.2647 C18H34NO- 1 280.2646 0.36 + 280.4236 C16H56O2- 1 280.4286 -17.83 + 281.0661 C20H9O2- 1 281.0608 18.85 + 281.2487 C18H33O2- 1 281.2486 0.49 + 288.2678 C17H36O3- 2 288.267 2.81 + 290.221 C19H30O2- 1 290.2251 -14.35 + 299.2735 C22H35- 1 299.2744 -3.13 + 299.3324 C20H43O- 1 299.3319 1.42 + 306.2809 C20H36NO- 1 306.2802 2.22 + 307.0367 C21H7O3- 2 307.0401 -10.89 + 311.173 C23H21N- 3 311.1679 16.32 + 322.276 C20H36NO2- 1 322.2752 2.5 + 348.3441 C20H46NO3- 2 348.3483 -12.23 + 361.2062 C24H27NO2- 1 361.2047 4 + 376.0295 C31H4- 1 376.0318 -6.32 + 481.4703 C34H59N- 3 481.4653 10.45 + 502.4993 C34H64NO- 1 502.4993 -0.11 + 514.5006 C35H64NO- 2 514.4993 2.54 + 530.4945 C35H64NO2- 2 530.4943 0.55 + 532.5086 C35H66NO2- 1 532.5099 -2.41 + 533.504 C35H65O3- 1 533.4939 18.95 + 562.5213 C36H68NO3- 1 562.5205 1.48 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 97.064 60.6 3 + 196.0126 24.4 1 + 202.0261 28.1 1 + 237.2211 305.6 16 + 237.2612 31.6 1 + 263.2386 767.5 41 + 264.0879 48.9 2 + 264.2427 67.3 3 + 279.2637 47.8 2 + 280.2647 478.3 25 + 280.4236 29.1 1 + 281.0661 69 3 + 281.2487 206.6 11 + 288.2678 40.1 2 + 290.221 31.4 1 + 299.2735 58.5 3 + 299.3324 50 2 + 306.2809 985.7 52 + 307.0367 77.9 4 + 311.173 62 3 + 322.276 564.4 30 + 348.3441 19.3 1 + 361.2062 50.9 2 + 376.0295 32.3 1 + 481.4703 64.7 3 + 502.4993 113.4 6 + 514.5006 160 8 + 530.4945 327.9 17 + 532.5086 360.4 19 + 533.504 58.9 3 + 562.5213 18610.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102026_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102026_B8BB.txt new file mode 100644 index 00000000000..8f8c8e931a7 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102026_B8BB.txt @@ -0,0 +1,143 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102026_B8BB +RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1020 +CH$NAME: N-oleoyl-D-erythro-sphingosine +CH$NAME: N-(oleoyl)-ceramide +CH$NAME: (Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C36H69NO3 +CH$EXACT_MASS: 563.5277 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\CCCCCCCC)O +CH$IUPAC: InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38-39H,3-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b18-17-,31-29+/t34-,35+/m0/s1 +CH$LINK: CAS 5966-28-9 +CH$LINK: CHEBI 77996 +CH$LINK: LIPIDMAPS LMSP02010003 +CH$LINK: PUBCHEM CID:5283563 +CH$LINK: INCHIKEY OBFSLMQLPNKVRW-RHPAUOISSA-N +CH$LINK: CHEMSPIDER 4446676 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1637 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.164 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 622.5436 +MS$FOCUSED_ION: PRECURSOR_M/Z 562.5205 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 123039 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0065090000-cfc7aa98cf0a00952767 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.0275 C5H4O- 1 80.0268 9.18 + 84.021 C4H4O2- 1 84.0217 -8.57 + 97.0663 C6H9O- 1 97.0659 4.21 + 174.3838 C9H50O- 1 174.3867 -16.72 + 218.2123 C12H28NO2- 1 218.2126 -1.28 + 222.3769 C12H48NO- 1 222.3741 12.34 + 237.2242 C16H29O- 1 237.2224 7.68 + 238.2229 C15H28NO- 1 238.2176 21.9 + 250.2497 C14H34O3- 2 250.2513 -6.52 + 251.2384 C17H31O- 1 251.238 1.51 + 263.2389 C18H31O- 1 263.238 3.2 + 264.2424 C18H32O- 1 264.2459 -13.1 + 264.297 C15H38NO2- 2 264.2908 23.31 + 266.2101 C16H28NO2- 2 266.2126 -9.26 + 267.0502 C19H7O2- 1 267.0452 18.89 + 268.2648 C17H34NO- 1 268.2646 0.8 + 280.2644 C18H34NO- 1 280.2646 -0.57 + 281.253 C18H33O2- 1 281.2486 15.73 + 282.0332 C19H6O3- 2 282.0322 3.39 + 294.2297 C22H30- 2 294.2353 -19.04 + 304.1809 C22H24O- 1 304.1833 -7.77 + 306.2821 C20H36NO- 1 306.2802 6.13 + 307.2847 C20H37NO- 1 307.2881 -10.9 + 307.3548 C19H47O2- 1 307.3582 -11.02 + 322.2755 C20H36NO2- 1 322.2752 1.11 + 323.2762 C24H35- 2 323.2744 5.64 + 324.2902 C20H38NO2- 1 324.2908 -1.91 + 346.0539 C23H8NO3- 1 346.051 8.38 + 399.0826 C31H11O- 2 399.0815 2.73 + 399.2058 C31H27- 3 399.2118 -15.02 + 454.0933 C33H12NO2- 2 454.0874 13.1 + 487.4974 C30H65NO3- 3 487.497 0.89 + 502.501 C34H64NO- 2 502.4993 3.35 + 512.223 C35H30NO3- 2 512.2231 -0.22 + 514.4421 C34H58O3- 1 514.4391 5.83 + 514.4993 C35H64NO- 2 514.4993 -0.17 + 515.4998 C35H65NO- 1 515.5072 -14.32 + 516.5152 C35H66NO- 2 516.515 0.48 + 519.2738 C35H37NO3- 1 519.2779 -7.85 + 526.4961 C36H64NO- 1 526.4993 -6.2 + 528.4851 C36H64O2- 2 528.4912 -11.55 + 530.4966 C35H64NO2- 2 530.4943 4.36 + 532.5125 C35H66NO2- 2 532.5099 4.8 + 533.2882 C36H39NO3- 1 533.2935 -10.05 + 533.5059 C35H67NO2- 2 533.5177 -22.14 + 545.5164 C36H67NO2- 1 545.5177 -2.35 + 562.5228 C36H68NO3- 1 562.5205 4.08 +PK$NUM_PEAK: 47 +PK$PEAK: m/z int. rel.int. + 80.0275 199.2 31 + 84.021 41 6 + 97.0663 131.7 20 + 174.3838 29 4 + 218.2123 33 5 + 222.3769 111.4 17 + 237.2242 1622.3 257 + 238.2229 160.4 25 + 250.2497 51.4 8 + 251.2384 83.1 13 + 263.2389 2652.4 421 + 264.2424 412.2 65 + 264.297 31.4 4 + 266.2101 52.3 8 + 267.0502 71.4 11 + 268.2648 359 57 + 280.2644 701.8 111 + 281.253 478.7 76 + 282.0332 51 8 + 294.2297 118.6 18 + 304.1809 40.4 6 + 306.2821 4357.5 692 + 307.2847 229.3 36 + 307.3548 16.9 2 + 322.2755 928.7 147 + 323.2762 65.2 10 + 324.2902 18.8 2 + 346.0539 96.3 15 + 399.0826 15.1 2 + 399.2058 33.1 5 + 454.0933 22.8 3 + 487.4974 55.9 8 + 502.501 229 36 + 512.223 15.1 2 + 514.4421 56.7 9 + 514.4993 611.3 97 + 515.4998 118.7 18 + 516.5152 178.9 28 + 519.2738 53.1 8 + 526.4961 80.1 12 + 528.4851 26.5 4 + 530.4966 800.8 127 + 532.5125 1101.3 175 + 533.2882 55.8 8 + 533.5059 68.2 10 + 545.5164 126.8 20 + 562.5228 6283.8 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102031_187B.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102031_187B.txt new file mode 100644 index 00000000000..3eb90ddd7c0 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102031_187B.txt @@ -0,0 +1,259 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102031_187B +RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1020 +CH$NAME: N-oleoyl-D-erythro-sphingosine +CH$NAME: N-(oleoyl)-ceramide +CH$NAME: (Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C36H69NO3 +CH$EXACT_MASS: 563.5277 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\CCCCCCCC)O +CH$IUPAC: InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38-39H,3-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b18-17-,31-29+/t34-,35+/m0/s1 +CH$LINK: CAS 5966-28-9 +CH$LINK: CHEBI 77996 +CH$LINK: LIPIDMAPS LMSP02010003 +CH$LINK: PUBCHEM CID:5283563 +CH$LINK: INCHIKEY OBFSLMQLPNKVRW-RHPAUOISSA-N +CH$LINK: CHEMSPIDER 4446676 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-1699 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 622.5435 +MS$FOCUSED_ION: PRECURSOR_M/Z 622.5416 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 350890 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0bt9-0089020000-fbd5ce062b19334355e0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.0268 C5H4O- 1 80.0268 0.57 + 80.0862 C3H12O2- 1 80.0843 23.56 + 83.0484 C5H7O- 1 83.0502 -21.71 + 84.0451 C4H6NO- 1 84.0455 -4.96 + 96.514 H66NO- 1 96.515 -10.09 + 97.0654 C6H9O- 1 97.0659 -5.54 + 97.1062 H17O5- 1 97.1081 -19.84 + 100.2403 C3H32O2- 1 100.2408 -5.18 + 103.0996 C5H13NO- 2 103.1003 -6.35 + 109.0635 C7H9O- 1 109.0659 -21.61 + 111.0807 C7H11O- 1 111.0815 -7.36 + 113.3422 C3H45O2- 1 113.3425 -2.48 + 125.0995 C8H13O- 1 125.0972 18.26 + 139.1119 C9H15O- 1 139.1128 -6.47 + 142.0257 C6H6O4- 1 142.0272 -10.12 + 165.2127 C9H27NO- 1 165.2098 17.34 + 194.2111 C7H30O5- 2 194.2099 6.08 + 196.3017 C12H38N- 2 196.301 3.91 + 205.5105 C5H67NO4- 1 205.5076 14.55 + 208.2645 C12H34NO- 2 208.2646 -0.32 + 213.4557 C9H59NO2- 2 213.4551 2.48 + 225.2227 C15H29O- 1 225.2224 1.5 + 233.4965 C13H63N- 2 233.4966 -0.29 + 235.2065 C16H27O- 1 235.2067 -0.93 + 237.2229 C16H29O- 1 237.2224 2.27 + 238.2245 C16H30O- 1 238.2302 -23.93 + 239.2377 C16H31O- 1 239.238 -1.26 + 240.2455 C16H32O- 1 240.2459 -1.55 + 242.0905 C15H14O3- 1 242.0948 -18.11 + 245.2271 C18H29- 1 245.2275 -1.4 + 249.2207 C17H29O- 1 249.2224 -6.77 + 250.2524 C14H34O3- 2 250.2513 4.22 + 255.2295 C16H31O2- 1 255.233 -13.6 + 261.221 C18H29O- 1 261.2224 -5.44 + 263.2386 C18H31O- 1 263.238 2.2 + 264.2432 C18H32O- 1 264.2459 -10.01 + 265.2596 C14H35NO3- 2 265.2622 -10.15 + 266.2481 C17H32NO- 2 266.2489 -3.12 + 267.25 C14H35O4- 1 267.2541 -15.45 + 268.2657 C17H34NO- 2 268.2646 4.25 + 269.2678 C14H37O4- 2 269.2697 -7.21 + 272.5017 C12H66NO3- 2 272.5048 -11.49 + 278.2558 C19H34O- 2 278.2615 -20.61 + 279.2688 C19H35O- 1 279.2693 -2.06 + 280.2647 C18H34NO- 2 280.2646 0.42 + 281.2503 C18H33O2- 2 281.2486 5.94 + 282.2507 C18H34O2- 2 282.2564 -20.41 + 282.2812 C18H36NO- 2 282.2802 3.43 + 294.2781 C16H38O4- 2 294.2776 1.79 + 295.2636 C19H35O2- 1 295.2643 -2.33 + 298.2759 C18H36NO2- 2 298.2752 2.39 + 299.1165 C17H17NO4- 1 299.1163 0.74 + 299.1451 C22H19O- 1 299.1441 3.08 + 304.2662 C20H34NO- 2 304.2646 5.21 + 304.3264 C18H42NO2- 2 304.3221 14.07 + 304.3586 C19H46NO- 2 304.3585 0.43 + 304.5212 C17H68O2- 1 304.5225 -4.05 + 305.1045 C19H15NO3- 2 305.1057 -4.1 + 305.2468 C20H33O2- 1 305.2486 -5.86 + 306.2804 C20H36NO- 2 306.2802 0.57 + 307.2847 C17H39O4- 2 307.2854 -2.27 + 307.3571 C19H47O2- 1 307.3582 -3.44 + 309.0495 C21H9O3- 2 309.0557 -20.09 + 310.1127 C18H16NO4- 1 310.1085 13.66 + 311.0557 C20H9NO3- 2 311.0588 -9.81 + 316.2582 C18H36O4- 2 316.2619 -11.74 + 320.2609 C20H34NO2- 2 320.2595 4.28 + 320.3171 C18H42NO3- 1 320.317 0.39 + 321.2631 C17H37O5- 3 321.2646 -4.76 + 322.275 C20H36NO2- 2 322.2752 -0.42 + 324.2886 C17H40O5- 3 324.2881 1.37 + 336.2885 C18H40O5- 3 336.2881 1.23 + 337.3151 C22H41O2- 2 337.3112 11.46 + 339.0649 C22H11O4- 2 339.0663 -4.19 + 340.2912 C20H38NO3- 2 340.2857 15.98 + 344.0201 C26H2NO- 3 344.0142 17.07 + 350.4936 C20H64NO2- 2 350.4943 -1.79 + 362.1779 C23H24NO3- 1 362.1762 4.78 + 363.2822 C22H37NO3- 2 363.2779 11.95 + 370.2252 C27H30O- 2 370.2302 -13.59 + 419.5027 C24H67O4- 2 419.5045 -4.15 + 420.5612 C29H72- 2 420.564 -6.47 + 425.9875 C29NO4- 2 425.9833 10.01 + 428.081 C32H12O2- 2 428.0843 -7.7 + 487.4947 C30H65NO3- 2 487.497 -4.63 + 488.4837 C33H62NO- 2 488.4837 0 + 502.4238 C32H56NO3- 2 502.4266 -5.59 + 502.5015 C34H64NO- 3 502.4993 4.37 + 502.5409 C28H72NO5- 4 502.5416 -1.44 + 503.4992 C31H67O4- 3 503.5045 -10.58 + 514.5007 C35H64NO- 3 514.4993 2.62 + 515.504 C32H67O4- 3 515.5045 -0.89 + 516.513 C32H68O4- 2 516.5123 1.25 + 520.4375 C32H58NO4- 3 520.4371 0.67 + 526.4927 C33H66O4- 3 526.4967 -7.53 + 530.4961 C35H64NO2- 3 530.4943 3.42 + 531.4978 C32H67O5- 3 531.4994 -3.02 + 532.51 C35H66NO2- 3 532.5099 0.11 + 533.5167 C35H67NO2- 2 533.5177 -1.84 + 541.0859 C36H15NO5- 1 541.0956 -17.94 + 541.3142 C35H43NO4- 1 541.3198 -10.3 + 548.5675 C37H72O2- 1 548.5538 24.99 + 562.5174 C36H68NO3- 1 562.5205 -5.49 + 563.5242 C36H69NO3- 1 563.5283 -7.35 + 572.4605 C36H62NO4- 1 572.4684 -13.83 +PK$NUM_PEAK: 105 +PK$PEAK: m/z int. rel.int. + 80.0268 235.7 10 + 80.0862 28.3 1 + 83.0484 150.4 6 + 84.0451 106.1 4 + 96.514 26.9 1 + 97.0654 458.4 19 + 97.1062 25.2 1 + 100.2403 113 4 + 103.0996 33 1 + 109.0635 82.9 3 + 111.0807 255.3 10 + 113.3422 26.2 1 + 125.0995 30 1 + 139.1119 127.1 5 + 142.0257 52.9 2 + 165.2127 36.1 1 + 194.2111 29.3 1 + 196.3017 41.4 1 + 205.5105 24.2 1 + 208.2645 29.1 1 + 213.4557 37.3 1 + 225.2227 174.8 7 + 233.4965 31 1 + 235.2065 443.9 18 + 237.2229 8301.2 352 + 238.2245 394.1 16 + 239.2377 428.6 18 + 240.2455 103.6 4 + 242.0905 30.4 1 + 245.2271 217.4 9 + 249.2207 127.1 5 + 250.2524 218.1 9 + 255.2295 101.3 4 + 261.221 191.9 8 + 263.2386 9283 394 + 264.2432 307.3 13 + 265.2596 257.5 10 + 266.2481 941 39 + 267.25 224.4 9 + 268.2657 918.9 39 + 269.2678 141.8 6 + 272.5017 39.3 1 + 278.2558 51.3 2 + 279.2688 476.7 20 + 280.2647 2265.9 96 + 281.2503 2330.3 98 + 282.2507 249.2 10 + 282.2812 134.1 5 + 294.2781 131.6 5 + 295.2636 131 5 + 298.2759 47.2 2 + 299.1165 58.6 2 + 299.1451 27.3 1 + 304.2662 162.1 6 + 304.3264 42.8 1 + 304.3586 35.6 1 + 304.5212 54.2 2 + 305.1045 39.8 1 + 305.2468 33.4 1 + 306.2804 23525.9 999 + 307.2847 2329.5 98 + 307.3571 159.2 6 + 309.0495 60.6 2 + 310.1127 25 1 + 311.0557 56 2 + 316.2582 52.2 2 + 320.2609 56.4 2 + 320.3171 31.3 1 + 321.2631 145.5 6 + 322.275 2447.7 103 + 324.2886 200 8 + 336.2885 32.8 1 + 337.3151 29.4 1 + 339.0649 27.2 1 + 340.2912 93.4 3 + 344.0201 26.2 1 + 350.4936 83.1 3 + 362.1779 68.9 2 + 363.2822 34.2 1 + 370.2252 99.3 4 + 419.5027 26 1 + 420.5612 52.2 2 + 425.9875 35.5 1 + 428.081 34.9 1 + 487.4947 58.8 2 + 488.4837 55 2 + 502.4238 44.5 1 + 502.5015 109.4 4 + 502.5409 58.3 2 + 503.4992 42.5 1 + 514.5007 2953.3 125 + 515.504 843.1 35 + 516.513 54.4 2 + 520.4375 70.1 2 + 526.4927 74.1 3 + 530.4961 1166.5 49 + 531.4978 291.1 12 + 532.51 2066.9 87 + 533.5167 503.4 21 + 541.0859 35.3 1 + 541.3142 27.2 1 + 548.5675 28.8 1 + 562.5174 623 26 + 563.5242 162.3 6 + 572.4605 46.1 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102031_3B51.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102031_3B51.txt new file mode 100644 index 00000000000..0b457621fca --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102031_3B51.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102031_3B51 +RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1020 +CH$NAME: N-oleoyl-D-erythro-sphingosine +CH$NAME: N-(oleoyl)-ceramide +CH$NAME: (Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C36H69NO3 +CH$EXACT_MASS: 563.5277 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\CCCCCCCC)O +CH$IUPAC: InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38-39H,3-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b18-17-,31-29+/t34-,35+/m0/s1 +CH$LINK: CAS 5966-28-9 +CH$LINK: CHEBI 77996 +CH$LINK: LIPIDMAPS LMSP02010003 +CH$LINK: PUBCHEM CID:5283563 +CH$LINK: INCHIKEY OBFSLMQLPNKVRW-RHPAUOISSA-N +CH$LINK: CHEMSPIDER 4446676 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1679 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.141 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 622.5438 +MS$FOCUSED_ION: PRECURSOR_M/Z 622.5416 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 607755 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0000090000-0907316524f9a6a902ad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 111.0798 C7H11O- 1 111.0815 -15.23 + 133.2277 C2H31NO4- 1 133.2259 13.88 + 237.223 C16H29O- 1 237.2224 2.77 + 239.2269 C15H29NO- 2 239.2255 6.03 + 263.2381 C18H31O- 1 263.238 0.28 + 280.2644 C18H34NO- 2 280.2646 -0.59 + 281.2464 C18H33O2- 1 281.2486 -7.69 + 306.2811 C20H36NO- 2 306.2802 2.84 + 307.2779 C16H37NO4- 2 307.2728 16.59 + 322.2751 C20H36NO2- 2 322.2752 -0.18 + 388.1504 C28H20O2- 2 388.1469 9.16 + 502.5023 C34H64NO- 3 502.4993 5.92 + 514.4931 C32H66O4- 3 514.4967 -6.85 + 530.4941 C35H64NO2- 3 530.4943 -0.25 + 532.5124 C35H66NO2- 3 532.5099 4.71 + 533.5079 C31H67NO5- 4 533.5025 10.08 + 559.1568 C38H23O5- 1 559.1551 3.07 + 559.3778 C37H51O4- 2 559.3793 -2.58 + 562.5222 C36H68NO3- 2 562.5205 3.11 + 563.5251 C36H69NO3- 1 563.5283 -5.64 + 622.5461 C38H72NO5- 1 622.5416 7.17 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 111.0798 134.3 1 + 133.2277 90 1 + 237.223 721 8 + 239.2269 97.9 1 + 263.2381 1022.5 11 + 280.2644 690 8 + 281.2464 400.2 4 + 306.2811 2041.9 23 + 307.2779 111.1 1 + 322.2751 236.2 2 + 388.1504 166.2 1 + 502.5023 351.2 4 + 514.4931 136.2 1 + 530.4941 405.5 4 + 532.5124 619.4 7 + 533.5079 93.2 1 + 559.1568 110 1 + 559.3778 86.9 1 + 562.5222 85136.4 999 + 563.5251 13493.4 158 + 622.5461 458.2 5 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102031_D0B8.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102031_D0B8.txt new file mode 100644 index 00000000000..f2520e2b60c --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102031_D0B8.txt @@ -0,0 +1,129 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102031_D0B8 +RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1020 +CH$NAME: N-oleoyl-D-erythro-sphingosine +CH$NAME: N-(oleoyl)-ceramide +CH$NAME: (Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C36H69NO3 +CH$EXACT_MASS: 563.5277 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\CCCCCCCC)O +CH$IUPAC: InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38-39H,3-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b18-17-,31-29+/t34-,35+/m0/s1 +CH$LINK: CAS 5966-28-9 +CH$LINK: CHEBI 77996 +CH$LINK: LIPIDMAPS LMSP02010003 +CH$LINK: PUBCHEM CID:5283563 +CH$LINK: INCHIKEY OBFSLMQLPNKVRW-RHPAUOISSA-N +CH$LINK: CHEMSPIDER 4446676 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1645 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.139 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 622.5432 +MS$FOCUSED_ION: PRECURSOR_M/Z 622.5416 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 493221 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0011090000-348c655b9b62e91d314c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 198.3001 C8H40NO3- 1 198.3014 -6.26 + 210.0821 C10H12NO4- 1 210.0772 23.19 + 225.2201 C15H29O- 1 225.2224 -10.03 + 237.2211 C16H29O- 1 237.2224 -5.25 + 239.2335 C16H31O- 1 239.238 -18.94 + 250.2555 C17H32N- 3 250.254 5.88 + 261.2226 C18H29O- 1 261.2224 0.62 + 263.2378 C18H31O- 1 263.238 -0.82 + 264.2417 C18H32O- 1 264.2459 -15.58 + 266.2508 C17H32NO- 2 266.2489 7.1 + 268.2632 C14H36O4- 2 268.2619 4.84 + 279.2617 C18H33NO- 1 279.2568 17.81 + 280.2636 C18H34NO- 2 280.2646 -3.53 + 281.2484 C18H33O2- 1 281.2486 -0.74 + 282.2506 C18H34O2- 2 282.2564 -20.82 + 298.2751 C18H36NO2- 2 298.2752 -0.09 + 306.2802 C20H36NO- 2 306.2802 -0.22 + 307.2834 C17H39O4- 2 307.2854 -6.6 + 321.2789 C21H37O2- 1 321.2799 -3.13 + 322.2752 C20H36NO2- 2 322.2752 0.19 + 323.2786 C17H39O5- 3 323.2803 -5.34 + 324.2805 C24H36- 3 324.2822 -5.27 + 348.5067 C18H68O4- 3 348.5123 -16.09 + 434.4108 C29H54O2- 3 434.4129 -4.98 + 500.1663 C36H22NO2- 3 500.1656 1.42 + 502.4968 C31H66O4- 2 502.4967 0.34 + 514.4986 C35H64NO- 2 514.4993 -1.37 + 515.5076 C35H65NO- 3 515.5072 0.8 + 530.495 C35H64NO2- 3 530.4943 1.48 + 531.4944 C32H67O5- 3 531.4994 -9.34 + 532.5094 C35H66NO2- 3 532.5099 -0.91 + 533.5117 C32H69O5- 3 533.515 -6.23 + 535.5211 C31H69NO5- 5 535.5181 5.56 + 544.5086 C33H68O5- 2 544.5072 2.45 + 554.2142 C37H30O5- 1 554.2099 7.88 + 559.145 C37H21NO5- 2 559.1425 4.37 + 562.5214 C36H68NO3- 2 562.5205 1.65 + 563.5241 C36H69NO3- 1 563.5283 -7.41 + 564.5572 C37H72O3- 1 564.5487 15.01 + 565.2794 C36H39NO5- 1 565.2834 -6.95 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 198.3001 80 1 + 210.0821 55.7 1 + 225.2201 83.7 1 + 237.2211 2104.3 39 + 239.2335 80.2 1 + 250.2555 120 2 + 261.2226 80.5 1 + 263.2378 4641.5 87 + 264.2417 282.2 5 + 266.2508 67.3 1 + 268.2632 419.7 7 + 279.2617 68.2 1 + 280.2636 2253.6 42 + 281.2484 2180.6 41 + 282.2506 108.7 2 + 298.2751 391.9 7 + 306.2802 7310.7 138 + 307.2834 1217.1 23 + 321.2789 70.4 1 + 322.2752 1312.6 24 + 323.2786 297.4 5 + 324.2805 74.6 1 + 348.5067 104.5 1 + 434.4108 60.1 1 + 500.1663 62.2 1 + 502.4968 168.3 3 + 514.4986 1261.2 23 + 515.5076 214.9 4 + 530.495 1851.1 35 + 531.4944 337.7 6 + 532.5094 2387.6 45 + 533.5117 399.6 7 + 535.5211 93 1 + 544.5086 221 4 + 554.2142 63.3 1 + 559.145 122 2 + 562.5214 52697.3 999 + 563.5241 10748.1 203 + 564.5572 71.2 1 + 565.2794 66 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102043_571D.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102043_571D.txt new file mode 100644 index 00000000000..e542e8e5868 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102043_571D.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102043_571D +RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Cl]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1020 +CH$NAME: N-oleoyl-D-erythro-sphingosine +CH$NAME: N-(oleoyl)-ceramide +CH$NAME: (Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C36H69NO3 +CH$EXACT_MASS: 563.5277 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\CCCCCCCC)O +CH$IUPAC: InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38-39H,3-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b18-17-,31-29+/t34-,35+/m0/s1 +CH$LINK: CAS 5966-28-9 +CH$LINK: CHEBI 77996 +CH$LINK: LIPIDMAPS LMSP02010003 +CH$LINK: PUBCHEM CID:5283563 +CH$LINK: INCHIKEY OBFSLMQLPNKVRW-RHPAUOISSA-N +CH$LINK: CHEMSPIDER 4446676 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 84-1684 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.165 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 622.5431 +MS$FOCUSED_ION: PRECURSOR_M/Z 598.4971 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18674 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0000090000-02dacc3f1bd4177ddb3a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 156.3352 C2H49ClO3- 1 156.3376 -14.93 + 166.9915 C8H4ClO2- 1 166.9905 5.68 + 269.2466 C17H33O2- 2 269.2486 -7.34 + 275.1235 C17H20ClO- 2 275.1208 9.85 + 288.9556 C16ClNO3- 1 288.9572 -5.51 + 372.1415 C27H18NO- 3 372.1394 5.74 + 455.3089 C30H44ClO- 3 455.3086 0.71 + 494.1475 C35H23ClO- 2 494.1443 6.56 + 527.1627 C35H26ClNO2- 1 527.1658 -5.88 + 529.9555 C36HClNO3- 1 529.965 -17.94 + 538.4706 C34H65ClNO- 2 538.476 -10.13 + 538.5168 C34H68NO3- 2 538.5205 -6.73 + 545.5186 C36H67NO2- 1 545.5177 1.56 + 562.523 C36H68NO3- 1 562.5205 4.52 + 598.4978 C36H69ClNO3- 1 598.4971 1.06 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 156.3352 123 66 + 166.9915 27.4 14 + 269.2466 51.8 28 + 275.1235 33.3 18 + 288.9556 54.7 29 + 372.1415 39.8 21 + 455.3089 127.5 69 + 494.1475 30.2 16 + 527.1627 24.7 13 + 529.9555 49.4 26 + 538.4706 102 55 + 538.5168 23 12 + 545.5186 63.2 34 + 562.523 48.1 26 + 598.4978 1844.9 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102044_C0B4.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102044_C0B4.txt new file mode 100644 index 00000000000..d35e334f60e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102044_C0B4.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102044_C0B4 +RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Cl]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1020 +CH$NAME: N-oleoyl-D-erythro-sphingosine +CH$NAME: N-(oleoyl)-ceramide +CH$NAME: (Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C36H69NO3 +CH$EXACT_MASS: 563.5277 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\CCCCCCCC)O +CH$IUPAC: InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38-39H,3-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b18-17-,31-29+/t34-,35+/m0/s1 +CH$LINK: CAS 5966-28-9 +CH$LINK: CHEBI 77996 +CH$LINK: LIPIDMAPS LMSP02010003 +CH$LINK: PUBCHEM CID:5283563 +CH$LINK: INCHIKEY OBFSLMQLPNKVRW-RHPAUOISSA-N +CH$LINK: CHEMSPIDER 4446676 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1649 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 622.5435 +MS$FOCUSED_ION: PRECURSOR_M/Z 598.4971 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4913 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0ufr-0548940000-2299cb2cb862759c2001 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 155.1774 C5H28ClO2- 2 155.1783 -5.99 + 274.2191 C18H28NO- 2 274.2176 5.33 + 352.9885 C21H4ClNO3- 2 352.9885 -0.19 + 428.0459 C31H8O3- 5 428.0479 -4.58 + 460.3231 C31H42NO2- 1 460.3221 2.1 + 503.4329 C32H57NO3- 5 503.4344 -2.92 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 155.1774 62.9 716 + 274.2191 52.4 597 + 352.9885 87.7 999 + 428.0459 77.3 879 + 460.3231 17.7 201 + 503.4329 48.9 556 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102044_CB20.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102044_CB20.txt new file mode 100644 index 00000000000..085e79b9c22 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102044_CB20.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102044_CB20 +RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Cl]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1020 +CH$NAME: N-oleoyl-D-erythro-sphingosine +CH$NAME: N-(oleoyl)-ceramide +CH$NAME: (Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C36H69NO3 +CH$EXACT_MASS: 563.5277 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\CCCCCCCC)O +CH$IUPAC: InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38-39H,3-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b18-17-,31-29+/t34-,35+/m0/s1 +CH$LINK: CAS 5966-28-9 +CH$LINK: CHEBI 77996 +CH$LINK: LIPIDMAPS LMSP02010003 +CH$LINK: PUBCHEM CID:5283563 +CH$LINK: INCHIKEY OBFSLMQLPNKVRW-RHPAUOISSA-N +CH$LINK: CHEMSPIDER 4446676 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 117-1515 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.164 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 622.5436 +MS$FOCUSED_ION: PRECURSOR_M/Z 598.4971 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4805 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0ik9-0092510000-427c41034bd551cf8c43 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 260.1646 C16H22NO2- 1 260.1656 -3.84 + 260.2075 C12H33ClO3- 2 260.2124 -18.56 + 293.1703 C18H26ClO- 2 293.1678 8.63 + 366.1766 C24H27ClO- 2 366.1756 2.85 + 403.1411 C31H17N- 5 403.1366 11.16 + 506.4925 C33H64NO2- 2 506.4943 -3.46 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 260.1646 90.7 999 + 260.2075 16.5 182 + 293.1703 30.2 333 + 366.1766 32.4 356 + 403.1411 86.5 952 + 506.4925 27.4 301 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102052_60AD.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102052_60AD.txt new file mode 100644 index 00000000000..e8d7c9f7eb2 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102052_60AD.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102052_60AD +RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+HCOOH-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1020 +CH$NAME: N-oleoyl-D-erythro-sphingosine +CH$NAME: N-(oleoyl)-ceramide +CH$NAME: (Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C36H69NO3 +CH$EXACT_MASS: 563.5277 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\CCCCCCCC)O +CH$IUPAC: InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38-39H,3-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b18-17-,31-29+/t34-,35+/m0/s1 +CH$LINK: CAS 5966-28-9 +CH$LINK: CHEBI 77996 +CH$LINK: LIPIDMAPS LMSP02010003 +CH$LINK: PUBCHEM CID:5283563 +CH$LINK: INCHIKEY OBFSLMQLPNKVRW-RHPAUOISSA-N +CH$LINK: CHEMSPIDER 4446676 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1376 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.261 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 622.5437 +MS$FOCUSED_ION: PRECURSOR_M/Z 608.5259 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7825 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0021092000-052218ccd3aed383de90 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 192.5243 C9H68O- 1 192.5276 -16.97 + 248.4109 C11H54NO3- 1 248.4109 -0.22 + 262.0474 C16H8NO3- 2 262.051 -13.59 + 280.2638 C18H34NO- 2 280.2646 -2.64 + 281.2978 C15H39NO3- 1 281.2935 15.01 + 368.9804 C24HO5- 1 368.9829 -6.96 + 381.1249 C29H17O- 2 381.1285 -9.53 + 382.2842 C26H38O2- 2 382.2877 -9.28 + 401.2508 C28H33O2- 2 401.2486 5.39 + 562.5215 C36H68NO3- 2 562.5205 1.88 + 563.5274 C36H69NO3- 1 563.5283 -1.63 + 564.3252 C37H42NO4- 1 564.3119 23.44 + 589.5222 C37H67NO4- 1 589.5076 24.88 + 608.524 C37H70NO5- 1 608.5259 -3.22 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 192.5243 17 33 + 248.4109 64.1 124 + 262.0474 43.9 85 + 280.2638 40.1 78 + 281.2978 40.4 78 + 368.9804 59.9 116 + 381.1249 43.1 83 + 382.2842 34.2 66 + 401.2508 38.6 75 + 562.5215 513.7 999 + 563.5274 211.8 411 + 564.3252 40.9 79 + 589.5222 59.5 115 + 608.524 187 363 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102053_BEEB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102053_BEEB.txt new file mode 100644 index 00000000000..a9c40bfcedc --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102053_BEEB.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102053_BEEB +RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+HCOOH-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1020 +CH$NAME: N-oleoyl-D-erythro-sphingosine +CH$NAME: N-(oleoyl)-ceramide +CH$NAME: (Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C36H69NO3 +CH$EXACT_MASS: 563.5277 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\CCCCCCCC)O +CH$IUPAC: InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38-39H,3-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b18-17-,31-29+/t34-,35+/m0/s1 +CH$LINK: CAS 5966-28-9 +CH$LINK: CHEBI 77996 +CH$LINK: LIPIDMAPS LMSP02010003 +CH$LINK: PUBCHEM CID:5283563 +CH$LINK: INCHIKEY OBFSLMQLPNKVRW-RHPAUOISSA-N +CH$LINK: CHEMSPIDER 4446676 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1567 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.258 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 622.543 +MS$FOCUSED_ION: PRECURSOR_M/Z 608.5259 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11626 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0021090000-12aad697a376f92a86f7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 106.1466 C2H20NO3- 1 106.1449 16.08 + 183.0096 C11H3O3- 2 183.0088 4.65 + 191.0822 C7H13NO5- 2 191.0799 12.18 + 205.0882 C12H13O3- 2 205.087 5.92 + 237.4972 C12H63NO- 1 237.4915 23.77 + 281.2465 C18H33O2- 1 281.2486 -7.59 + 285.2916 C14H39NO4- 1 285.2885 10.92 + 291.3313 C14H45NO4- 2 291.3354 -14.25 + 298.2763 C18H36NO2- 2 298.2752 4 + 301.1755 C19H25O3- 2 301.1809 -18.12 + 306.2821 C20H36NO- 2 306.2802 6.22 + 322.2432 C19H32NO3- 1 322.2388 13.81 + 514.5002 C35H64NO- 3 514.4993 1.65 + 515.2492 C35H33NO3- 2 515.2466 5 + 530.4896 C32H66O5- 3 530.4916 -3.7 + 532.5023 C32H68O5- 3 532.5072 -9.26 + 562.5233 C36H68NO3- 2 562.5205 4.97 + 563.5321 C36H69NO3- 1 563.5283 6.73 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 106.1466 49.9 75 + 183.0096 30.2 45 + 191.0822 37.2 56 + 205.0882 64.7 98 + 237.4972 45 68 + 281.2465 44.3 67 + 285.2916 39.2 59 + 291.3313 35.8 54 + 298.2763 162.2 245 + 301.1755 39 59 + 306.2821 137.1 207 + 322.2432 63.8 96 + 514.5002 85.1 129 + 515.2492 33 50 + 530.4896 48.3 73 + 532.5023 125 189 + 562.5233 658.9 999 + 563.5321 243.7 369 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102054_5C2A.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102054_5C2A.txt new file mode 100644 index 00000000000..3240f396601 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102054_5C2A.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102054_5C2A +RECORD_TITLE: N-oleoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+HCOOH-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1020 +CH$NAME: N-oleoyl-D-erythro-sphingosine +CH$NAME: N-(oleoyl)-ceramide +CH$NAME: (Z)-N-[(E,2S,3R)-1,3-dihydroxyoctadec-4-en-2-yl]octadec-9-enamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C36H69NO3 +CH$EXACT_MASS: 563.5277 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)NC(=O)CCCCCCC/C=C\CCCCCCCC)O +CH$IUPAC: InChI=1S/C36H69NO3/c1-3-5-7-9-11-13-15-17-18-20-22-24-26-28-30-32-36(40)37-34(33-38)35(39)31-29-27-25-23-21-19-16-14-12-10-8-6-4-2/h17-18,29,31,34-35,38-39H,3-16,19-28,30,32-33H2,1-2H3,(H,37,40)/b18-17-,31-29+/t34-,35+/m0/s1 +CH$LINK: CAS 5966-28-9 +CH$LINK: CHEBI 77996 +CH$LINK: LIPIDMAPS LMSP02010003 +CH$LINK: PUBCHEM CID:5283563 +CH$LINK: INCHIKEY OBFSLMQLPNKVRW-RHPAUOISSA-N +CH$LINK: CHEMSPIDER 4446676 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 99-1669 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.240 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 622.5426 +MS$FOCUSED_ION: PRECURSOR_M/Z 608.5259 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7937 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0r00-0098010000-5ba997df10da6ffa4e5f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 99.3643 C3H47O- 1 99.3632 10.3 + 164.2002 C6H28O4- 2 164.1993 5.34 + 206.3325 C7H44NO4- 1 206.3276 24.04 + 212.3246 C10H44O3- 1 212.3296 -23.74 + 237.2184 C16H29O- 1 237.2224 -16.61 + 250.2536 C17H32N- 3 250.254 -1.5 + 254.2528 C16H32NO- 1 254.2489 15.06 + 263.2419 C18H31O- 2 263.238 14.64 + 265.1426 C15H21O4- 2 265.1445 -7.3 + 306.2784 C17H38O4- 2 306.2776 2.79 + 311.1641 C20H23O3- 2 311.1653 -3.62 + 514.2551 C36H34O3- 2 514.2513 7.3 + 524.4067 C34H54NO3- 1 524.4109 -8.01 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 99.3643 32.9 81 + 164.2002 37 91 + 206.3325 41 101 + 212.3246 21.6 53 + 237.2184 52.4 129 + 250.2536 176.3 437 + 254.2528 75.2 186 + 263.2419 80.1 198 + 265.1426 113.4 281 + 306.2784 402.7 999 + 311.1641 115 285 + 514.2551 52.7 130 + 524.4067 32.9 81 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102106_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102106_EF88.txt new file mode 100644 index 00000000000..7210abdbf48 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102106_EF88.txt @@ -0,0 +1,109 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102106_EF88 +RECORD_TITLE: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1021 +CH$NAME: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine +CH$NAME: C8 Lactosyl(beta) Ceramide (d18:1/8:0), D-lactosyl-beta-1,1` N-octanoyl-D-erythro-sphingosine, powder +CH$NAME: N-[(E,2S,3R)-1-[(2R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]octanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C38H71NO13 +CH$EXACT_MASS: 749.4925 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1C(C([C@@H]([C@H](O1)CO)O[C@H]2C(C([C@H]([C@H](O2)CO)O)O)O)O)O)NC(=O)CCCCCCC)O +CH$IUPAC: InChI=1S/C38H71NO13/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-27(42)26(39-30(43)22-20-17-8-6-4-2)25-49-37-35(48)33(46)36(29(24-41)51-37)52-38-34(47)32(45)31(44)28(23-40)50-38/h19,21,26-29,31-38,40-42,44-48H,3-18,20,22-25H2,1-2H3,(H,39,43)/b21-19+/t26-,27+,28+,29+,31-,32?,33?,34?,35?,36+,37+,38-/m0/s1 +CH$LINK: PUBCHEM CID:136212682 +CH$LINK: INCHIKEY JUCWRRXMPGRQOG-BHOUECFLSA-N +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 82-752 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.155 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9651 +MS$FOCUSED_ION: PRECURSOR_M/Z 750.4998 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 178893 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0bt9-0082900200-a5c144fdfa93a1d98711 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 82.0659 C5H8N+ 1 82.0651 9.35 + 83.0842 C6H11+ 1 83.0855 -15.77 + 97.0286 C5H5O2+ 1 97.0284 2.03 + 109.0988 C8H13+ 1 109.1012 -21.68 + 127.0393 C6H7O3+ 2 127.039 2.91 + 144.1362 C5H20O4+ 2 144.1356 3.76 + 145.0491 C6H9O4+ 2 145.0495 -2.66 + 149.1304 C11H17+ 1 149.1325 -13.81 + 211.2069 C14H27O+ 2 211.2056 5.82 + 247.2406 C3H37NO10+ 4 247.2412 -2.44 + 252.2685 C17H34N+ 4 252.2686 -0.11 + 264.2693 C18H34N+ 5 264.2686 2.82 + 265.2715 H43NO13+ 4 265.2729 -5.26 + 266.466 C13H62O3+ 4 266.4693 -12.55 + 282.2793 C18H36NO+ 4 282.2791 0.73 + 283.2841 C15H39O4+ 4 283.2843 -0.65 + 378.3738 C25H48NO+ 4 378.373 1.92 + 379.3772 C22H51O4+ 5 379.3782 -2.6 + 390.3743 C26H48NO+ 4 390.373 3.34 + 391.3763 C23H51O4+ 5 391.3782 -4.79 + 392.3927 C16H56O9+ 6 392.3919 2.05 + 399.245 C17H37NO9+ 5 399.2463 -3.25 + 408.3845 C26H50NO2+ 4 408.3836 2.07 + 409.3872 C23H53O5+ 7 409.3888 -3.85 + 426.3891 C23H54O6+ 6 426.3915 -5.49 + 457.9639 C26H2O9+ 4 457.9693 -11.88 + 570.4338 C29H62O10+ 5 570.4337 0.07 + 571.4368 C36H59O5+ 7 571.4357 1.97 + 605.1856 C32H31NO11+ 2 605.1892 -5.94 + 606.3832 C30H56NO11+ 5 606.3848 -2.65 + 732.4901 C38H70NO12+ 1 732.4893 1.13 + 733.494 C38H71NO12+ 1 733.4971 -4.24 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 82.0659 378 21 + 83.0842 71.4 4 + 97.0286 87 5 + 109.0988 81 4 + 127.0393 150.5 8 + 144.1362 522.1 30 + 145.0491 164.8 9 + 149.1304 32 1 + 211.2069 283.4 16 + 247.2406 237.5 13 + 252.2685 984.1 57 + 264.2693 13161.8 763 + 265.2715 1057.7 61 + 266.466 47.5 2 + 282.2793 1394.1 80 + 283.2841 164 9 + 378.3738 877.3 50 + 379.3772 112.6 6 + 390.3743 3623.2 210 + 391.3763 497.7 28 + 392.3927 187 10 + 399.245 68 3 + 408.3845 17227.3 999 + 409.3872 1908.5 110 + 426.3891 237.3 13 + 457.9639 86.3 5 + 570.4338 752.2 43 + 571.4368 125.1 7 + 605.1856 50.5 2 + 606.3832 147.3 8 + 732.4901 3923.6 227 + 733.494 1103.4 63 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102106_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102106_F638.txt new file mode 100644 index 00000000000..f460d295fc4 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102106_F638.txt @@ -0,0 +1,119 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102106_F638 +RECORD_TITLE: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1021 +CH$NAME: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine +CH$NAME: C8 Lactosyl(beta) Ceramide (d18:1/8:0), D-lactosyl-beta-1,1` N-octanoyl-D-erythro-sphingosine, powder +CH$NAME: N-[(E,2S,3R)-1-[(2R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]octanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C38H71NO13 +CH$EXACT_MASS: 749.4925 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1C(C([C@@H]([C@H](O1)CO)O[C@H]2C(C([C@H]([C@H](O2)CO)O)O)O)O)O)NC(=O)CCCCCCC)O +CH$IUPAC: InChI=1S/C38H71NO13/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-27(42)26(39-30(43)22-20-17-8-6-4-2)25-49-37-35(48)33(46)36(29(24-41)51-37)52-38-34(47)32(45)31(44)28(23-40)50-38/h19,21,26-29,31-38,40-42,44-48H,3-18,20,22-25H2,1-2H3,(H,39,43)/b21-19+/t26-,27+,28+,29+,31-,32?,33?,34?,35?,36+,37+,38-/m0/s1 +CH$LINK: PUBCHEM CID:136212682 +CH$LINK: INCHIKEY JUCWRRXMPGRQOG-BHOUECFLSA-N +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1063 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 750.5016 +MS$FOCUSED_ION: PRECURSOR_M/Z 750.4998 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 218183 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a59-0021900400-6507d71f1fb371bc59e1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0298 C3H5O2+ 1 73.0284 19.39 + 85.0274 C4H5O2+ 1 85.0284 -12.27 + 144.1383 C8H18NO+ 2 144.1383 -0.05 + 168.1352 C7H20O4+ 2 168.1356 -2.23 + 247.2431 C18H31+ 4 247.242 4.37 + 252.2688 C17H34N+ 4 252.2686 0.93 + 264.2692 C18H34N+ 5 264.2686 2.2 + 265.2727 H43NO13+ 4 265.2729 -0.72 + 265.4619 C13H61O3+ 3 265.4615 1.58 + 282.2787 C18H36NO+ 4 282.2791 -1.42 + 365.122 C18H21O8+ 6 365.1231 -2.88 + 376.2582 C23H36O4+ 5 376.2608 -6.89 + 378.3738 C25H48NO+ 4 378.373 1.98 + 390.3728 C26H48NO+ 5 390.373 -0.58 + 391.3774 C23H51O4+ 6 391.3782 -1.97 + 391.5205 C27H67+ 5 391.5237 -8.18 + 392.3894 C26H50NO+ 4 392.3887 1.7 + 393.3847 C12H57O12+ 5 393.3845 0.64 + 398.2381 C17H36NO9+ 6 398.2385 -0.95 + 408.3843 C26H50NO2+ 5 408.3836 1.74 + 409.3876 C23H53O5+ 7 409.3888 -2.87 + 426.3956 C26H52NO3+ 6 426.3942 3.36 + 427.3969 C23H55O6+ 6 427.3993 -5.61 + 428.3253 C13H50NO13+ 7 428.3277 -5.64 + 491.4104 C31H55O4+ 6 491.4095 1.92 + 522.3822 C23H56NO11+ 8 522.3848 -4.98 + 570.4361 C32H60NO7+ 5 570.4364 -0.64 + 571.44 C29H63O10+ 6 571.4416 -2.77 + 572.1675 C32H28O10+ 4 572.1677 -0.32 + 585.971 C30H4NO13+ 6 585.9677 5.67 + 588.4034 C38H54NO4+ 6 588.4047 -2.21 + 588.4398 C36H60O6+ 6 588.4384 2.23 + 589.4499 C29H65O11+ 5 589.4521 -3.79 + 732.4902 C38H70NO12+ 1 732.4893 1.29 + 733.4945 C38H71NO12+ 1 733.4971 -3.49 + 734.5057 C38H72NO12+ 1 734.5049 1.05 + 750.5033 C38H72NO13+ 1 750.4998 4.66 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 73.0298 109.3 4 + 85.0274 94 3 + 144.1383 123.3 5 + 168.1352 93.5 3 + 247.2431 134.3 5 + 252.2688 580.4 23 + 264.2692 5408 222 + 265.2727 256.1 10 + 265.4619 35.3 1 + 282.2787 658.7 27 + 365.122 49 2 + 376.2582 70.3 2 + 378.3738 356 14 + 390.3728 2531.1 104 + 391.3774 418.7 17 + 391.5205 58.6 2 + 392.3894 172.7 7 + 393.3847 65 2 + 398.2381 47.7 1 + 408.3843 24251.9 999 + 409.3876 2825.6 116 + 426.3956 2587.8 106 + 427.3969 224.6 9 + 428.3253 54.6 2 + 491.4104 132.9 5 + 522.3822 163.1 6 + 570.4361 947.1 39 + 571.44 255.4 10 + 572.1675 49 2 + 585.971 120.2 4 + 588.4034 118.1 4 + 588.4398 76.2 3 + 589.4499 98.1 4 + 732.4902 11415.3 470 + 733.4945 2895 119 + 734.5057 28.2 1 + 750.5033 861.6 35 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102106_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102106_FB57.txt new file mode 100644 index 00000000000..739a7e2614c --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102106_FB57.txt @@ -0,0 +1,133 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102106_FB57 +RECORD_TITLE: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1021 +CH$NAME: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine +CH$NAME: C8 Lactosyl(beta) Ceramide (d18:1/8:0), D-lactosyl-beta-1,1` N-octanoyl-D-erythro-sphingosine, powder +CH$NAME: N-[(E,2S,3R)-1-[(2R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]octanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C38H71NO13 +CH$EXACT_MASS: 749.4925 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1C(C([C@@H]([C@H](O1)CO)O[C@H]2C(C([C@H]([C@H](O2)CO)O)O)O)O)O)NC(=O)CCCCCCC)O +CH$IUPAC: InChI=1S/C38H71NO13/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-27(42)26(39-30(43)22-20-17-8-6-4-2)25-49-37-35(48)33(46)36(29(24-41)51-37)52-38-34(47)32(45)31(44)28(23-40)50-38/h19,21,26-29,31-38,40-42,44-48H,3-18,20,22-25H2,1-2H3,(H,39,43)/b21-19+/t26-,27+,28+,29+,31-,32?,33?,34?,35?,36+,37+,38-/m0/s1 +CH$LINK: PUBCHEM CID:136212682 +CH$LINK: INCHIKEY JUCWRRXMPGRQOG-BHOUECFLSA-N +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-752 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 750.5016 +MS$FOCUSED_ION: PRECURSOR_M/Z 750.4998 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 209697 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0090000000-3706de0ae8aca99b6b36 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0654 C4H8N+ 1 70.0651 3.27 + 73.029 C3H5O2+ 1 73.0284 8.03 + 79.0553 C6H7+ 1 79.0542 13.44 + 80.0507 C5H6N+ 1 80.0495 15.89 + 81.0325 C5H5O+ 1 81.0335 -12.27 + 81.0696 C6H9+ 1 81.0699 -3.42 + 82.0655 C5H8N+ 1 82.0651 4.74 + 85.0279 C4H5O2+ 1 85.0284 -6.41 + 93.0701 C7H9+ 1 93.0699 2.25 + 95.0869 C7H11+ 1 95.0855 13.94 + 97.0287 C5H5O2+ 1 97.0284 2.94 + 97.101 C7H13+ 1 97.1012 -1.38 + 107.0871 C8H11+ 1 107.0855 14.95 + 109.1028 C8H13+ 1 109.1012 14.48 + 111.1193 C8H15+ 1 111.1168 21.99 + 115.0405 C8H5N+ 2 115.0417 -10.17 + 121.1006 C9H13+ 1 121.1012 -4.87 + 127.1122 C8H15O+ 1 127.1117 3.54 + 135.1145 C10H15+ 1 135.1168 -17.42 + 137.1307 C10H17+ 1 137.1325 -12.95 + 144.1368 C5H20O4+ 2 144.1356 8.54 + 145.0511 C9H7NO+ 2 145.0522 -7.95 + 149.1313 C11H17+ 1 149.1325 -7.77 + 168.1367 C7H20O4+ 2 168.1356 6.3 + 211.204 C14H27O+ 2 211.2056 -8 + 252.2691 C17H34N+ 4 252.2686 1.95 + 253.2696 C6H39NO8+ 3 253.267 10.28 + 256.9607 C4H3NO12+ 2 256.965 -16.63 + 264.2695 C18H34N+ 5 264.2686 3.51 + 265.2726 H43NO13+ 4 265.2729 -0.96 + 282.28 C18H36NO+ 4 282.2791 3.09 + 283.2819 C15H39O4+ 4 283.2843 -8.46 + 321.0248 C14H9O9+ 5 321.0241 2.23 + 378.3738 C25H48NO+ 4 378.373 2.01 + 379.3765 C22H51O4+ 5 379.3782 -4.38 + 383.0848 C16H17NO10+ 7 383.0847 0.26 + 390.3716 C23H50O4+ 5 390.3704 3.12 + 391.3739 C15H53NO9+ 5 391.3715 6.28 + 392.3878 C26H50NO+ 5 392.3887 -2.33 + 408.3838 C26H50NO2+ 5 408.3836 0.45 + 409.389 C23H53O5+ 7 409.3888 0.57 + 413.2663 C26H37O4+ 6 413.2686 -5.71 + 460.9442 C21HO13+ 1 460.9412 6.54 + 551.2238 C38H31O4+ 6 551.2217 3.75 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 70.0654 175.1 4 + 73.029 266.4 7 + 79.0553 119.6 3 + 80.0507 77.6 2 + 81.0325 98.3 2 + 81.0696 379.5 10 + 82.0655 353.4 9 + 85.0279 603.9 16 + 93.0701 39.8 1 + 95.0869 629 17 + 97.0287 52 1 + 97.101 261.9 7 + 107.0871 71.3 1 + 109.1028 121.6 3 + 111.1193 137.1 3 + 115.0405 154.6 4 + 121.1006 163.3 4 + 127.1122 108.3 3 + 135.1145 158.7 4 + 137.1307 94.6 2 + 144.1368 965.3 26 + 145.0511 299.4 8 + 149.1313 188.5 5 + 168.1367 259.1 7 + 211.204 159 4 + 252.2691 3834.1 106 + 253.2696 349.8 9 + 256.9607 44.3 1 + 264.2695 35967.2 999 + 265.2726 2420.4 67 + 282.28 5117.8 142 + 283.2819 462.8 12 + 321.0248 111.6 3 + 378.3738 655.2 18 + 379.3765 118.1 3 + 383.0848 117.2 3 + 390.3716 545.4 15 + 391.3739 209.3 5 + 392.3878 241.8 6 + 408.3838 971.4 26 + 409.389 218.4 6 + 413.2663 54 1 + 460.9442 87.2 2 + 551.2238 150.3 4 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102112_A098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102112_A098.txt new file mode 100644 index 00000000000..b8fba5c58c9 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102112_A098.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102112_A098 +RECORD_TITLE: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1021 +CH$NAME: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine +CH$NAME: C8 Lactosyl(beta) Ceramide (d18:1/8:0), D-lactosyl-beta-1,1` N-octanoyl-D-erythro-sphingosine, powder +CH$NAME: N-[(E,2S,3R)-1-[(2R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]octanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C38H71NO13 +CH$EXACT_MASS: 749.4925 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1C(C([C@@H]([C@H](O1)CO)O[C@H]2C(C([C@H]([C@H](O2)CO)O)O)O)O)O)NC(=O)CCCCCCC)O +CH$IUPAC: InChI=1S/C38H71NO13/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-27(42)26(39-30(43)22-20-17-8-6-4-2)25-49-37-35(48)33(46)36(29(24-41)51-37)52-38-34(47)32(45)31(44)28(23-40)50-38/h19,21,26-29,31-38,40-42,44-48H,3-18,20,22-25H2,1-2H3,(H,39,43)/b21-19+/t26-,27+,28+,29+,31-,32?,33?,34?,35?,36+,37+,38-/m0/s1 +CH$LINK: PUBCHEM CID:136212682 +CH$LINK: INCHIKEY JUCWRRXMPGRQOG-BHOUECFLSA-N +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 82-415 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.237 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 772.4841 +MS$FOCUSED_ION: PRECURSOR_M/Z 732.4893 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10122 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-3090000000-89efd9fcb828955da9f1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 82.0655 C5H8N+ 1 82.0651 4.51 + 89.06 C4H9O2+ 1 89.0597 3.51 + 91.0375 C3H7O3+ 1 91.039 -16.15 + 97.0295 C5H5O2+ 1 97.0284 11.55 + 144.136 C5H20O4+ 2 144.1356 2.42 + 252.2677 C17H34N+ 3 252.2686 -3.65 + 256.9618 C4H3NO12+ 2 256.965 -12.22 + 264.269 C18H34N+ 4 264.2686 1.78 + 282.28 C18H36NO+ 4 282.2791 3.18 + 325.2917 C24H37+ 4 325.289 8.28 + 414.9502 C20HNO10+ 1 414.9595 -22.36 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 82.0655 94.6 55 + 89.06 68 40 + 91.0375 418.6 246 + 97.0295 172.2 101 + 144.136 57.1 33 + 252.2677 103 60 + 256.9618 260.2 153 + 264.269 1694.5 999 + 282.28 56.6 33 + 325.2917 138.3 81 + 414.9502 79 46 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102114_1273.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102114_1273.txt new file mode 100644 index 00000000000..3d0772726dd --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102114_1273.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102114_1273 +RECORD_TITLE: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1021 +CH$NAME: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine +CH$NAME: C8 Lactosyl(beta) Ceramide (d18:1/8:0), D-lactosyl-beta-1,1` N-octanoyl-D-erythro-sphingosine, powder +CH$NAME: N-[(E,2S,3R)-1-[(2R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]octanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C38H71NO13 +CH$EXACT_MASS: 749.4925 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1C(C([C@@H]([C@H](O1)CO)O[C@H]2C(C([C@H]([C@H](O2)CO)O)O)O)O)O)NC(=O)CCCCCCC)O +CH$IUPAC: InChI=1S/C38H71NO13/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-27(42)26(39-30(43)22-20-17-8-6-4-2)25-49-37-35(48)33(46)36(29(24-41)51-37)52-38-34(47)32(45)31(44)28(23-40)50-38/h19,21,26-29,31-38,40-42,44-48H,3-18,20,22-25H2,1-2H3,(H,39,43)/b21-19+/t26-,27+,28+,29+,31-,32?,33?,34?,35?,36+,37+,38-/m0/s1 +CH$LINK: PUBCHEM CID:136212682 +CH$LINK: INCHIKEY JUCWRRXMPGRQOG-BHOUECFLSA-N +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 95-734 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.184 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 750.502 +MS$FOCUSED_ION: PRECURSOR_M/Z 732.4893 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16249 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-01q9-0195300500-f56cd1d580ce2890acc8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0485 C6H7O+ 1 95.0491 -7.13 + 131.0671 C6H11O3+ 1 131.0703 -24.18 + 149.1322 C11H17+ 1 149.1325 -2.13 + 252.2686 C17H34N+ 4 252.2686 0.11 + 257.2449 CH39NO12+ 3 257.2467 -6.86 + 264.2677 C18H34N+ 3 264.2686 -3.16 + 282.28 C18H36NO+ 4 282.2791 3.04 + 331.9718 C21O5+ 3 331.974 -6.75 + 353.2112 C23H29O3+ 5 353.2111 0.13 + 378.3784 C18H52NO6+ 6 378.3789 -1.33 + 390.3753 C16H54O9+ 5 390.3762 -2.27 + 392.3803 C15H54NO9+ 6 392.3793 2.56 + 408.386 C16H56O10+ 6 408.3868 -2.01 + 414.2326 C17H36NO10+ 6 414.2334 -1.84 + 732.4901 C38H70NO12+ 1 732.4893 1.15 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 95.0485 33.5 31 + 131.0671 169.8 158 + 149.1322 96.1 89 + 252.2686 127.7 119 + 257.2449 30.7 28 + 264.2677 1070.2 999 + 282.28 272.2 254 + 331.9718 96.3 89 + 353.2112 106.7 99 + 378.3784 51.4 47 + 390.3753 587.5 548 + 392.3803 64.4 60 + 408.386 458.3 427 + 414.2326 43.4 40 + 732.4901 920.4 859 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102114_E098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102114_E098.txt new file mode 100644 index 00000000000..acadb8031b7 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102114_E098.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102114_E098 +RECORD_TITLE: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1021 +CH$NAME: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine +CH$NAME: C8 Lactosyl(beta) Ceramide (d18:1/8:0), D-lactosyl-beta-1,1` N-octanoyl-D-erythro-sphingosine, powder +CH$NAME: N-[(E,2S,3R)-1-[(2R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]octanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C38H71NO13 +CH$EXACT_MASS: 749.4925 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1C(C([C@@H]([C@H](O1)CO)O[C@H]2C(C([C@H]([C@H](O2)CO)O)O)O)O)O)NC(=O)CCCCCCC)O +CH$IUPAC: InChI=1S/C38H71NO13/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-27(42)26(39-30(43)22-20-17-8-6-4-2)25-49-37-35(48)33(46)36(29(24-41)51-37)52-38-34(47)32(45)31(44)28(23-40)50-38/h19,21,26-29,31-38,40-42,44-48H,3-18,20,22-25H2,1-2H3,(H,39,43)/b21-19+/t26-,27+,28+,29+,31-,32?,33?,34?,35?,36+,37+,38-/m0/s1 +CH$LINK: PUBCHEM CID:136212682 +CH$LINK: INCHIKEY JUCWRRXMPGRQOG-BHOUECFLSA-N +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 171-734 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.211 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 772.4839 +MS$FOCUSED_ION: PRECURSOR_M/Z 732.4893 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11199 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0002100900-adf49447ef2b5d8e63d8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 171.1382 C10H19O2+ 1 171.138 1.71 + 264.266 C15H36O3+ 3 264.2659 0.28 + 344.9771 C14H3NO10+ 2 344.9751 5.65 + 374.3263 C21H44NO4+ 6 374.3265 -0.45 + 390.3721 C26H48NO+ 5 390.373 -2.38 + 392.3875 C26H50NO+ 5 392.3887 -3.07 + 408.3835 C26H50NO2+ 5 408.3836 -0.19 + 409.3836 C30H49+ 6 409.3829 1.66 + 486.9911 C34HNO4+ 6 486.99 2.17 + 570.4233 C28H60NO10+ 6 570.4212 3.75 + 616.4457 C33H62NO9+ 5 616.4419 6.21 + 732.4886 C38H70NO12+ 1 732.4893 -0.92 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 171.1382 91.5 64 + 264.266 41.6 29 + 344.9771 50.5 35 + 374.3263 66.9 47 + 390.3721 189.4 134 + 392.3875 77.1 54 + 408.3835 68 48 + 409.3836 52.2 37 + 486.9911 60.7 43 + 570.4233 34 24 + 616.4457 56.4 40 + 732.4886 1408.4 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102116_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102116_2347.txt new file mode 100644 index 00000000000..d58eee2e81b --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102116_2347.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102116_2347 +RECORD_TITLE: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1021 +CH$NAME: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine +CH$NAME: C8 Lactosyl(beta) Ceramide (d18:1/8:0), D-lactosyl-beta-1,1` N-octanoyl-D-erythro-sphingosine, powder +CH$NAME: N-[(E,2S,3R)-1-[(2R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]octanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C38H71NO13 +CH$EXACT_MASS: 749.4925 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1C(C([C@@H]([C@H](O1)CO)O[C@H]2C(C([C@H]([C@H](O2)CO)O)O)O)O)O)NC(=O)CCCCCCC)O +CH$IUPAC: InChI=1S/C38H71NO13/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-27(42)26(39-30(43)22-20-17-8-6-4-2)25-49-37-35(48)33(46)36(29(24-41)51-37)52-38-34(47)32(45)31(44)28(23-40)50-38/h19,21,26-29,31-38,40-42,44-48H,3-18,20,22-25H2,1-2H3,(H,39,43)/b21-19+/t26-,27+,28+,29+,31-,32?,33?,34?,35?,36+,37+,38-/m0/s1 +CH$LINK: PUBCHEM CID:136212682 +CH$LINK: INCHIKEY JUCWRRXMPGRQOG-BHOUECFLSA-N +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 109-791 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.208 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 772.483 +MS$FOCUSED_ION: PRECURSOR_M/Z 772.4818 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 174467 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-0001000900-95bade665a0bfe40d362 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 181.0819 C8H14NaO3+ 4 181.0835 -8.83 + 203.0507 C15H7O+ 6 203.0491 7.9 + 207.0269 C8H8NaO5+ 6 207.0264 2.53 + 221.0843 C3H18NaO9+ 7 221.0843 0.06 + 245.0592 C2H15NO12+ 5 245.0589 1.2 + 259.0797 C9H16NaO7+ 7 259.0788 3.5 + 262.9764 C3H5NO13+ 6 262.9755 3.08 + 272.1139 C12H18NO6+ 8 272.1129 3.94 + 305.0828 C22H11NO+ 8 305.0835 -2.42 + 347.0943 C24H13NO2+ 8 347.0941 0.57 + 348.0958 C19H17NaO5+ 11 348.0968 -2.95 + 365.1042 C24H15NO3+ 10 365.1046 -1.28 + 366.1065 C19H19NaO6+ 9 366.1074 -2.5 + 388.2016 C24H29NaO3+ 12 388.2009 1.85 + 398.2391 C17H36NO9+ 12 398.2385 1.59 + 406.9856 C14H8NaO13+ 11 406.9857 -0.26 + 448.3816 C18H56O11+ 13 448.3817 -0.36 + 490.3844 C25H55NaO7+ 13 490.384 0.84 + 576.4158 C36H57NaO4+ 14 576.4149 1.55 + 592.4118 C38H56O5+ 13 592.4122 -0.65 + 610.4288 C32H61NNaO8+ 12 610.4289 -0.18 + 611.4326 C29H64NaO11+ 11 611.4341 -2.35 + 675.0911 C38H20NaO11+ 4 675.0898 1.97 + 754.4722 C38H69NNaO12+ 1 754.4712 1.28 + 755.4812 C38H70NNaO12+ 1 755.479 2.83 + 772.4821 C38H71NNaO13+ 1 772.4818 0.5 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 181.0819 38.6 1 + 203.0507 169.7 5 + 207.0269 201.3 6 + 221.0843 262.4 8 + 245.0592 72.1 2 + 259.0797 90 2 + 262.9764 69 2 + 272.1139 95.7 3 + 305.0828 207 6 + 347.0943 846.8 27 + 348.0958 123 4 + 365.1042 1693.1 55 + 366.1065 202.4 6 + 388.2016 41.8 1 + 398.2391 545.3 17 + 406.9856 73.3 2 + 448.3816 101.1 3 + 490.3844 81.2 2 + 576.4158 39.7 1 + 592.4118 87.4 2 + 610.4288 2446.6 79 + 611.4326 256.2 8 + 675.0911 101.1 3 + 754.4722 121 3 + 755.4812 66.3 2 + 772.4821 30713.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102116_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102116_9EE2.txt new file mode 100644 index 00000000000..e9bad65f98b --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102116_9EE2.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102116_9EE2 +RECORD_TITLE: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1021 +CH$NAME: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine +CH$NAME: C8 Lactosyl(beta) Ceramide (d18:1/8:0), D-lactosyl-beta-1,1` N-octanoyl-D-erythro-sphingosine, powder +CH$NAME: N-[(E,2S,3R)-1-[(2R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]octanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C38H71NO13 +CH$EXACT_MASS: 749.4925 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1C(C([C@@H]([C@H](O1)CO)O[C@H]2C(C([C@H]([C@H](O2)CO)O)O)O)O)O)NC(=O)CCCCCCC)O +CH$IUPAC: InChI=1S/C38H71NO13/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-27(42)26(39-30(43)22-20-17-8-6-4-2)25-49-37-35(48)33(46)36(29(24-41)51-37)52-38-34(47)32(45)31(44)28(23-40)50-38/h19,21,26-29,31-38,40-42,44-48H,3-18,20,22-25H2,1-2H3,(H,39,43)/b21-19+/t26-,27+,28+,29+,31-,32?,33?,34?,35?,36+,37+,38-/m0/s1 +CH$LINK: PUBCHEM CID:136212682 +CH$LINK: INCHIKEY JUCWRRXMPGRQOG-BHOUECFLSA-N +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 221-928 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.211 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 772.4839 +MS$FOCUSED_ION: PRECURSOR_M/Z 772.4818 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 259518 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-0000000900-e6a326a78411af82b3f2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 221.0803 C12H13O4+ 5 221.0808 -2.28 + 295.1 C9H20NaO9+ 8 295.1 0.04 + 397.3276 C22H46NaO4+ 12 397.3288 -2.99 + 398.2414 C23H35NaO4+ 12 398.2428 -3.42 + 545.1884 C27H31NO11+ 12 545.1892 -1.43 + 556.2174 C29H34NO10+ 14 556.2177 -0.55 + 611.4067 C33H57NO9+ 12 611.4028 6.39 + 693.4679 C35H67NO12+ 6 693.4658 3 + 772.4829 C38H71NNaO13+ 1 772.4818 1.48 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 221.0803 59.9 1 + 295.1 86.5 1 + 397.3276 133.6 2 + 398.2414 98.3 1 + 545.1884 98 1 + 556.2174 131.3 2 + 611.4067 68 1 + 693.4679 53.9 1 + 772.4829 51742 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102116_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102116_CC60.txt new file mode 100644 index 00000000000..ae0f9911cae --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102116_CC60.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102116_CC60 +RECORD_TITLE: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1021 +CH$NAME: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine +CH$NAME: C8 Lactosyl(beta) Ceramide (d18:1/8:0), D-lactosyl-beta-1,1` N-octanoyl-D-erythro-sphingosine, powder +CH$NAME: N-[(E,2S,3R)-1-[(2R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]octanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C38H71NO13 +CH$EXACT_MASS: 749.4925 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1C(C([C@@H]([C@H](O1)CO)O[C@H]2C(C([C@H]([C@H](O2)CO)O)O)O)O)O)NC(=O)CCCCCCC)O +CH$IUPAC: InChI=1S/C38H71NO13/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-27(42)26(39-30(43)22-20-17-8-6-4-2)25-49-37-35(48)33(46)36(29(24-41)51-37)52-38-34(47)32(45)31(44)28(23-40)50-38/h19,21,26-29,31-38,40-42,44-48H,3-18,20,22-25H2,1-2H3,(H,39,43)/b21-19+/t26-,27+,28+,29+,31-,32?,33?,34?,35?,36+,37+,38-/m0/s1 +CH$LINK: PUBCHEM CID:136212682 +CH$LINK: INCHIKEY JUCWRRXMPGRQOG-BHOUECFLSA-N +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 105-1364 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.184 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 750.502 +MS$FOCUSED_ION: PRECURSOR_M/Z 772.4818 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 146899 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-0000000900-e32b3dc383ecf97457d5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0674 C6H10Na+ 2 105.0675 -0.88 + 281.054 C12H11NO7+ 9 281.053 3.51 + 347.0945 C24H13NO2+ 8 347.0941 1.1 + 362.9333 C15NaO10+ 1 362.9384 -13.99 + 398.2432 C23H35NaO4+ 11 398.2428 1.04 + 444.9286 C18NNaO12+ 1 444.9313 -5.91 + 448.3677 C30H49NaO+ 13 448.3676 0.39 + 593.413 C30H59NO10+ 13 593.4133 -0.58 + 610.4261 C29H63NaO11+ 10 610.4263 -0.27 + 690.9551 C38H4NaO13+ 2 690.9544 1.02 + 772.483 C38H71NNaO13+ 1 772.4818 1.61 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 105.0674 53.1 1 + 281.054 129.6 4 + 347.0945 116.7 3 + 362.9333 63.1 2 + 398.2432 59.7 2 + 444.9286 65.5 2 + 448.3677 54.9 1 + 593.413 62.5 2 + 610.4261 180.1 6 + 690.9551 94.5 3 + 772.483 29516.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102126_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102126_9C9C.txt new file mode 100644 index 00000000000..bb35af24997 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102126_9C9C.txt @@ -0,0 +1,215 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102126_9C9C +RECORD_TITLE: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1021 +CH$NAME: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine +CH$NAME: C8 Lactosyl(beta) Ceramide (d18:1/8:0), D-lactosyl-beta-1,1` N-octanoyl-D-erythro-sphingosine, powder +CH$NAME: N-[(E,2S,3R)-1-[(2R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]octanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C38H71NO13 +CH$EXACT_MASS: 749.4925 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1C(C([C@@H]([C@H](O1)CO)O[C@H]2C(C([C@H]([C@H](O2)CO)O)O)O)O)O)NC(=O)CCCCCCC)O +CH$IUPAC: InChI=1S/C38H71NO13/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-27(42)26(39-30(43)22-20-17-8-6-4-2)25-49-37-35(48)33(46)36(29(24-41)51-37)52-38-34(47)32(45)31(44)28(23-40)50-38/h19,21,26-29,31-38,40-42,44-48H,3-18,20,22-25H2,1-2H3,(H,39,43)/b21-19+/t26-,27+,28+,29+,31-,32?,33?,34?,35?,36+,37+,38-/m0/s1 +CH$LINK: PUBCHEM CID:136212682 +CH$LINK: INCHIKEY JUCWRRXMPGRQOG-BHOUECFLSA-N +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1696 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.166 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 748.4868 +MS$FOCUSED_ION: PRECURSOR_M/Z 748.4853 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 116366 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-9610100000-e4430c96626666562977 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.014 C3H3O2- 1 71.0139 2.5 + 73.0301 C3H5O2- 1 73.0295 7.99 + 81.0352 C5H5O- 1 81.0346 7.46 + 81.2214 C3H29O- 1 81.2224 -12.07 + 83.0138 C4H3O2- 1 83.0139 -1.22 + 85.029 C4H5O2- 1 85.0295 -5.92 + 85.0521 C4H7NO- 2 85.0533 -13.71 + 87.0075 C3H3O3- 1 87.0088 -14.87 + 89.0243 C3H5O3- 1 89.0244 -1.19 + 95.0151 C5H3O2- 1 95.0139 12.99 + 97.0289 C5H5O2- 1 97.0295 -5.96 + 97.0493 C2H9O4- 1 97.0506 -13.33 + 99.0083 C4H3O3- 1 99.0088 -4.57 + 101.0248 C4H5O3- 2 101.0244 3.95 + 109.1241 C5H17O2- 1 109.1234 6.47 + 111.0076 C5H3O3- 1 111.0088 -10.41 + 113.024 C5H5O3- 1 113.0244 -3.39 + 115.0387 C5H7O3- 1 115.0401 -11.8 + 119.0344 C4H7O4- 1 119.035 -4.64 + 119.2798 H39O5- 1 119.2803 -3.93 + 125.1895 C7H25O- 1 125.1911 -12.4 + 129.0554 C6H9O3- 2 129.0557 -2.56 + 131.0325 C5H7O4- 1 131.035 -18.61 + 133.1229 C7H17O2- 1 133.1234 -3.93 + 136.0421 C7H6NO2- 1 136.0404 12.25 + 142.1251 C8H16NO- 1 142.1237 9.31 + 143.0352 C6H7O4- 2 143.035 1.33 + 143.1083 C8H15O2- 1 143.1078 3.73 + 143.1481 C2H23O6- 1 143.15 -13.39 + 143.1741 C2H25NO5- 1 143.1738 1.76 + 155.1802 C11H23- 1 155.1805 -1.79 + 156.4532 C4H60O3- 1 156.4548 -10.23 + 160.5446 C5H70NO- 1 160.5463 -10.68 + 161.0419 C13H5- 2 161.0397 13.68 + 168.1391 C10H18NO- 3 168.1394 -1.46 + 168.1928 C5H28O5- 2 168.1942 -8.32 + 170.3124 H44NO7- 1 170.3123 0.24 + 172.4877 C8H62N- 2 172.4888 -6.39 + 179.055 C6H11O6- 2 179.0561 -6.39 + 184.1307 C7H20O5- 2 184.1316 -5.22 + 184.5313 C3H70NO4- 1 184.531 1.26 + 203.0544 C8H11O6- 4 203.0561 -8.44 + 221.0647 C8H13O7- 4 221.0667 -9.01 + 222.0701 C15H10O2- 3 222.0686 6.54 + 223.1726 C14H23O2- 2 223.1704 10.22 + 237.2208 CH35NO11- 3 237.2216 -3.33 + 248.9722 C3H5O13- 3 248.9736 -5.6 + 263.2348 C3H37NO11- 4 263.2372 -9.03 + 264.2419 C10H34NO6- 4 264.2392 10.27 + 266.2461 C14H34O4- 4 266.2463 -0.66 + 277.255 C19H33O- 3 277.2537 4.55 + 280.2648 C18H34NO- 4 280.2646 0.62 + 281.2473 C3H39NO12- 3 281.2478 -1.71 + 284.9466 C9HO11- 1 284.9524 -20.37 + 289.9601 C11NO9- 2 289.9579 7.78 + 298.2684 C22H34- 5 298.2666 6.12 + 310.3149 C10H46O9- 4 310.3147 0.65 + 325.2708 C12H39NO8- 5 325.2681 8.37 + 333.3546 C24H45- 5 333.3527 5.83 + 346.1339 C11H24NO11- 5 346.1355 -4.63 + 351.163 C25H21NO- 4 351.1629 0.37 + 359.944 C14O12- 1 359.9395 12.54 + 377.3599 C14H51NO9- 5 377.3569 7.91 + 382.2722 C22H38O5- 7 382.2725 -0.83 + 392.3477 C29H44- 7 392.3448 7.24 + 394.373 C15H54O10- 6 394.3722 1.86 + 395.1103 C29H15O2- 6 395.1078 6.43 + 395.3666 C14H53NO10- 6 395.3675 -2.22 + 406.3699 C26H48NO2- 4 406.3691 2.12 + 411.4857 C21H65NO5- 7 411.4868 -2.76 + 422.2274 C30H30O2- 6 422.2251 5.42 + 424.38 C26H50NO3- 6 424.3796 0.79 + 425.383 C23H53O6- 6 425.3848 -4.22 + 426.1198 C22H20NO8- 7 426.1194 0.82 + 471.0211 C21H11O13- 7 471.0205 1.32 + 472.546 C31H70NO- 1 472.5463 -0.65 + 486.9745 C27H3O10- 3 486.9732 2.69 + 490.378 C19H56NO12- 8 490.3808 -5.67 + 522.999 C30H5NO9- 6 522.997 3.82 + 568.4157 C36H56O5- 6 568.4133 4.17 + 601.4708 C37H63NO5- 7 601.4712 -0.57 + 604.9465 C33HO13- 2 604.9423 6.98 + 619.1485 C35H25NO10- 4 619.1484 0.15 + 659.3175 C38H45NO9- 3 659.31 11.35 + 748.4834 C38H70NO13- 1 748.4853 -2.49 +PK$NUM_PEAK: 85 +PK$PEAK: m/z int. rel.int. + 71.014 5129.3 999 + 73.0301 656.6 127 + 81.0352 342.1 66 + 81.2214 43 8 + 83.0138 485 94 + 85.029 591.6 115 + 85.0521 48 9 + 87.0075 280.9 54 + 89.0243 2730.5 531 + 95.0151 216.9 42 + 97.0289 476.9 92 + 97.0493 74.2 14 + 99.0083 133.8 26 + 101.0248 2003.4 390 + 109.1241 19.6 3 + 111.0076 89.1 17 + 113.024 1856.1 361 + 115.0387 67.3 13 + 119.0344 311.7 60 + 119.2798 30.7 5 + 125.1895 16.7 3 + 129.0554 166.6 32 + 131.0325 472.8 92 + 133.1229 111.7 21 + 136.0421 60.1 11 + 142.1251 98.8 19 + 143.0352 221.5 43 + 143.1083 569.1 110 + 143.1481 39.3 7 + 143.1741 40 7 + 155.1802 36.1 7 + 156.4532 28.6 5 + 160.5446 39 7 + 161.0419 427.6 83 + 168.1391 1437.5 279 + 168.1928 73 14 + 170.3124 50.2 9 + 172.4877 39.1 7 + 179.055 155.7 30 + 184.1307 171 33 + 184.5313 67.1 13 + 203.0544 149.4 29 + 221.0647 290 56 + 222.0701 41.3 8 + 223.1726 25.2 4 + 237.2208 104.5 20 + 248.9722 520.3 101 + 263.2348 498.7 97 + 264.2419 86.9 16 + 266.2461 177.9 34 + 277.255 55.1 10 + 280.2648 115 22 + 281.2473 180.1 35 + 284.9466 52.9 10 + 289.9601 53.4 10 + 298.2684 38.6 7 + 310.3149 18 3 + 325.2708 23.8 4 + 333.3546 37.1 7 + 346.1339 43.5 8 + 351.163 13.5 2 + 359.944 65 12 + 377.3599 106.1 20 + 382.2722 28.5 5 + 392.3477 117.6 22 + 394.373 381.5 74 + 395.1103 41.5 8 + 395.3666 81.1 15 + 406.3699 318.4 62 + 411.4857 44 8 + 422.2274 20 3 + 424.38 1389.1 270 + 425.383 354.1 68 + 426.1198 23 4 + 471.0211 44.5 8 + 472.546 33 6 + 486.9745 36.8 7 + 490.378 35.6 6 + 522.999 15.4 3 + 568.4157 65.4 12 + 601.4708 43.5 8 + 604.9465 32.2 6 + 619.1485 28.6 5 + 659.3175 36.4 7 + 748.4834 42.7 8 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102126_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102126_9CB7.txt new file mode 100644 index 00000000000..fef8251dda4 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102126_9CB7.txt @@ -0,0 +1,133 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102126_9CB7 +RECORD_TITLE: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1021 +CH$NAME: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine +CH$NAME: C8 Lactosyl(beta) Ceramide (d18:1/8:0), D-lactosyl-beta-1,1` N-octanoyl-D-erythro-sphingosine, powder +CH$NAME: N-[(E,2S,3R)-1-[(2R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]octanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C38H71NO13 +CH$EXACT_MASS: 749.4925 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1C(C([C@@H]([C@H](O1)CO)O[C@H]2C(C([C@H]([C@H](O2)CO)O)O)O)O)O)NC(=O)CCCCCCC)O +CH$IUPAC: InChI=1S/C38H71NO13/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-27(42)26(39-30(43)22-20-17-8-6-4-2)25-49-37-35(48)33(46)36(29(24-41)51-37)52-38-34(47)32(45)31(44)28(23-40)50-38/h19,21,26-29,31-38,40-42,44-48H,3-18,20,22-25H2,1-2H3,(H,39,43)/b21-19+/t26-,27+,28+,29+,31-,32?,33?,34?,35?,36+,37+,38-/m0/s1 +CH$LINK: PUBCHEM CID:136212682 +CH$LINK: INCHIKEY JUCWRRXMPGRQOG-BHOUECFLSA-N +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1665 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.164 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 748.4868 +MS$FOCUSED_ION: PRECURSOR_M/Z 748.4853 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 282190 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0000000900-a28268aa234c090dafd7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0144 C3H3O2- 1 71.0139 8.26 + 89.0246 C3H5O3- 1 89.0244 1.49 + 97.0298 C5H5O2- 1 97.0295 3.35 + 101.0253 C4H5O3- 2 101.0244 9.17 + 113.0231 C5H5O3- 1 113.0244 -11.95 + 131.0357 C5H7O4- 2 131.035 5.31 + 143.0333 C6H7O4- 1 143.035 -11.67 + 143.1044 H17NO7- 2 143.1011 23.22 + 144.2214 C3H30NO4- 1 144.218 23.42 + 157.1213 C9H17O2- 1 157.1234 -13.48 + 161.0415 C13H5- 2 161.0397 11.64 + 162.0473 C13H6- 1 162.0475 -1.28 + 179.0492 C13H7O- 1 179.0502 -5.55 + 179.1052 C11H15O2- 2 179.1078 -14.33 + 221.0634 C15H9O2- 3 221.0608 11.72 + 235.0822 C9H15O7- 3 235.0823 -0.54 + 248.9694 C10HO8- 2 248.9677 7.05 + 249.463 C5H63NO7- 3 249.461 7.92 + 275.1058 C4H21NO12- 3 275.1069 -3.96 + 287.9749 C9H4O11- 3 287.9759 -3.56 + 302.2702 C17H36NO3- 4 302.2701 0.28 + 324.0982 C19H16O5- 6 324.1003 -6.67 + 350.3495 C16H48NO6- 5 350.3487 2.33 + 402.4647 C23H62O4- 6 402.4654 -1.6 + 421.9647 C23H2O9- 4 421.9704 -13.5 + 424.3779 C23H52O6- 6 424.3769 2.34 + 424.4998 C15H70NO10- 6 424.5005 -1.81 + 425.3781 C15H55NO11- 6 425.3781 0 + 441.4694 C29H61O2- 6 441.4677 3.76 + 469.38 C17H57O13- 8 469.3805 -1 + 471.936 C22O13- 1 471.9344 3.34 + 476.1804 C35H24O2- 7 476.1782 4.68 + 531.4524 C30H61NO6- 7 531.4504 3.61 + 568.4213 C32H58NO7- 5 568.4219 -1.07 + 586.4344 C32H60NO8- 6 586.4324 3.36 + 587.4412 C32H61NO8- 6 587.4403 1.58 + 589.3832 C30H55NO10- 6 589.3831 0.16 + 591.4551 C28H65NO11- 5 591.4563 -2.03 + 608.506 C37H68O6- 3 608.5021 6.4 + 672.3614 C33H54NO13- 4 672.3601 1.99 + 674.1008 C37H22O13- 2 674.1066 -8.59 + 743.4546 C38H65NO13- 1 743.4461 11.43 + 744.4415 C38H66NO13- 1 744.454 -16.72 + 748.4861 C38H70NO13- 1 748.4853 1.11 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 71.0144 174 5 + 89.0246 1038 29 + 97.0298 353.8 10 + 101.0253 368.3 10 + 113.0231 631.7 18 + 131.0357 76.3 2 + 143.0333 378.3 10 + 143.1044 174 5 + 144.2214 118 3 + 157.1213 56 1 + 161.0415 124.3 3 + 162.0473 75 2 + 179.0492 85.3 2 + 179.1052 51.7 1 + 221.0634 229.5 6 + 235.0822 89.4 2 + 248.9694 268.4 7 + 249.463 39.3 1 + 275.1058 119.2 3 + 287.9749 46.4 1 + 302.2702 37.6 1 + 324.0982 87.5 2 + 350.3495 255.3 7 + 402.4647 59.6 1 + 421.9647 35.6 1 + 424.3779 158 4 + 424.4998 38 1 + 425.3781 35.6 1 + 441.4694 57.8 1 + 469.38 63 1 + 471.936 346.5 9 + 476.1804 72.6 2 + 531.4524 119.1 3 + 568.4213 833.3 23 + 586.4344 1002.6 28 + 587.4412 41.1 1 + 589.3832 47.5 1 + 591.4551 46.1 1 + 608.506 36.1 1 + 672.3614 49.1 1 + 674.1008 147.9 4 + 743.4546 80.2 2 + 744.4415 49.5 1 + 748.4861 34685.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102126_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102126_B8BB.txt new file mode 100644 index 00000000000..3b872567ca5 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102126_B8BB.txt @@ -0,0 +1,187 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102126_B8BB +RECORD_TITLE: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1021 +CH$NAME: D-lactosyl-beta-1,1 N-octanoyl-D-erythro-sphingosine +CH$NAME: C8 Lactosyl(beta) Ceramide (d18:1/8:0), D-lactosyl-beta-1,1` N-octanoyl-D-erythro-sphingosine, powder +CH$NAME: N-[(E,2S,3R)-1-[(2R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxyoctadec-4-en-2-yl]octanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C38H71NO13 +CH$EXACT_MASS: 749.4925 +CH$SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1C(C([C@@H]([C@H](O1)CO)O[C@H]2C(C([C@H]([C@H](O2)CO)O)O)O)O)O)NC(=O)CCCCCCC)O +CH$IUPAC: InChI=1S/C38H71NO13/c1-3-5-7-9-10-11-12-13-14-15-16-18-19-21-27(42)26(39-30(43)22-20-17-8-6-4-2)25-49-37-35(48)33(46)36(29(24-41)51-37)52-38-34(47)32(45)31(44)28(23-40)50-38/h19,21,26-29,31-38,40-42,44-48H,3-18,20,22-25H2,1-2H3,(H,39,43)/b21-19+/t26-,27+,28+,29+,31-,32?,33?,34?,35?,36+,37+,38-/m0/s1 +CH$LINK: PUBCHEM CID:136212682 +CH$LINK: INCHIKEY JUCWRRXMPGRQOG-BHOUECFLSA-N +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1663 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 748.4853 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 154165 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-2400130900-a2af303f89efd4fa5e46 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0132 C3H3O2- 1 71.0139 -9.82 + 73.0285 C3H5O2- 1 73.0295 -14.05 + 83.0131 C4H3O2- 1 83.0139 -9.51 + 89.0248 C3H5O3- 1 89.0244 3.86 + 90.0492 C7H6- 1 90.0475 18.98 + 95.0148 C5H3O2- 1 95.0139 9.79 + 97.028 C5H5O2- 1 97.0295 -15.56 + 101.0241 C4H5O3- 1 101.0244 -3.46 + 103.0066 C6HNO- 1 103.0064 2.68 + 104.2711 C3H36O2- 1 104.2721 -9.12 + 113.0239 C5H5O3- 1 113.0244 -4.23 + 119.0343 C4H7O4- 1 119.035 -5.45 + 123.0128 C9HN- 1 123.0114 11.28 + 124.3735 C5H48O- 1 124.3711 19.5 + 125.0612 C7H9O2- 1 125.0608 3.12 + 125.1645 C2H23NO4- 1 125.1633 9.68 + 131.3973 H53NO4- 1 131.398 -5.12 + 142.1201 C5H18O4- 1 142.1211 -6.55 + 143.033 C6H7O4- 1 143.035 -13.68 + 143.0785 H15O8- 2 143.0772 8.93 + 143.1067 C8H15O2- 1 143.1078 -7.45 + 143.1421 C9H19O- 1 143.1441 -14.07 + 143.2365 C8H31O- 1 143.238 -10.49 + 143.3689 C8H47- 1 143.3683 4.1 + 144.1098 H18NO7- 1 144.1089 6.53 + 144.15 C9H20O- 1 144.152 -13.5 + 149.046 C5H9O5- 2 149.0455 3.31 + 153.3412 C8H43N- 2 153.3401 7.02 + 160.2131 C3H30NO5- 2 160.2129 0.88 + 161.0455 C6H9O5- 2 161.0455 -0.12 + 162.0459 C13H6- 1 162.0475 -10.02 + 168.1371 C7H20O4- 2 168.1367 2.07 + 179.5092 C7H65NO- 2 179.5072 11.16 + 179.5326 C4H69NO3- 1 179.5283 23.81 + 221.065 C8H13O7- 4 221.0667 -7.55 + 221.1122 C5H19NO8- 2 221.1116 2.85 + 222.0681 H16NO12- 2 222.0678 1.45 + 236.0804 C8H14NO7- 4 236.0776 12.07 + 248.971 C3H5O13- 3 248.9736 -10.27 + 249.0166 C15H5O4- 3 249.0193 -10.83 + 262.3373 C6H48NO8- 3 262.3385 -4.71 + 262.48 C7H66O7- 3 262.4814 -5.25 + 263.0731 C20H9N- 4 263.074 -3.67 + 264.0822 C20H10N- 5 264.0819 1.13 + 269.3088 C18H39N- 5 269.3088 -0.05 + 275.3359 C11H47O6- 4 275.3378 -6.94 + 307.3559 C4H53NO12- 4 307.3573 -4.65 + 323.0939 C22H13NO2- 5 323.0952 -3.89 + 331.0246 C19H7O6- 5 331.0248 -0.72 + 376.3713 C26H48O- 5 376.3711 0.67 + 418.3653 C24H50O5- 7 418.3664 -2.62 + 424.3105 C14H48O13- 7 424.31 1.18 + 424.3784 C26H50NO3- 6 424.3796 -2.83 + 425.3784 C15H55NO11- 6 425.3781 0.88 + 433.5213 C25H69O4- 2 433.5201 2.69 + 440.1243 C27H20O6- 7 440.1265 -5.03 + 442.3165 C32H42O- 6 442.3241 -17.18 + 442.3349 C32H42O- 7 442.3241 24.48 + 460.3342 C17H50NO12- 6 460.3338 0.86 + 533.1526 C25H27NO12- 6 533.1539 -2.38 + 534.3646 C27H52NO9- 7 534.3648 -0.37 + 551.0309 C32H9NO9- 5 551.0283 4.72 + 568.4217 C32H58NO7- 5 568.4219 -0.3 + 569.4205 C36H57O5- 6 569.4211 -1.09 + 586.4328 C32H60NO8- 5 586.4324 0.69 + 587.4365 C29H63O11- 5 587.4376 -1.9 + 588.4587 C33H64O8- 7 588.4607 -3.27 + 628.4316 C38H60O7- 6 628.4345 -4.57 + 628.4733 C32H68O11- 5 628.4767 -5.41 + 629.441 C38H61O7- 6 629.4423 -1.99 + 748.4866 C38H70NO13- 1 748.4853 1.8 +PK$NUM_PEAK: 71 +PK$PEAK: m/z int. rel.int. + 71.0132 697.3 61 + 73.0285 536.2 47 + 83.0131 449.1 39 + 89.0248 1388.4 123 + 90.0492 17.2 1 + 95.0148 159.1 14 + 97.028 369.1 32 + 101.0241 1421.8 126 + 103.0066 29.2 2 + 104.2711 122.2 10 + 113.0239 1245 110 + 119.0343 420.3 37 + 123.0128 85.5 7 + 124.3735 30.4 2 + 125.0612 13.5 1 + 125.1645 40.6 3 + 131.3973 24.7 2 + 142.1201 71 6 + 143.033 353.5 31 + 143.0785 26 2 + 143.1067 418.6 37 + 143.1421 50.1 4 + 143.2365 26 2 + 143.3689 44.4 3 + 144.1098 146.5 13 + 144.15 12 1 + 149.046 168.2 14 + 153.3412 20 1 + 160.2131 66.1 5 + 161.0455 334 29 + 162.0459 59.8 5 + 168.1371 38.5 3 + 179.5092 22.1 1 + 179.5326 14.3 1 + 221.065 109.1 9 + 221.1122 16.5 1 + 222.0681 50 4 + 236.0804 61.6 5 + 248.971 349.1 31 + 249.0166 20 1 + 262.3373 17.4 1 + 262.48 50.7 4 + 263.0731 190.7 16 + 264.0822 51.3 4 + 269.3088 32.1 2 + 275.3359 59.1 5 + 307.3559 48.3 4 + 323.0939 97.3 8 + 331.0246 33.1 2 + 376.3713 71.1 6 + 418.3653 71.7 6 + 424.3105 113.6 10 + 424.3784 1430.8 127 + 425.3784 43.2 3 + 433.5213 25.3 2 + 440.1243 28.6 2 + 442.3165 81.2 7 + 442.3349 27 2 + 460.3342 40.6 3 + 533.1526 78.1 6 + 534.3646 76.5 6 + 551.0309 33 2 + 568.4217 1148.5 102 + 569.4205 109.8 9 + 586.4328 2159.3 191 + 587.4365 405.3 36 + 588.4587 51 4 + 628.4316 122 10 + 628.4733 64.1 5 + 629.441 146.2 13 + 748.4866 11238 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102209_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102209_FB57.txt new file mode 100644 index 00000000000..99e0a3eb8c7 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102209_FB57.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102209_FB57 +RECORD_TITLE: Chenodeoxycholic acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1022 +CH$NAME: Chenodeoxycholic acid +CH$NAME: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H40O4 +CH$EXACT_MASS: 392.2927 +CH$SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O +CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 +CH$LINK: CAS 474-25-9 +CH$LINK: CHEBI 16755 +CH$LINK: KEGG C02528 +CH$LINK: LIPIDMAPS LMST04010032 +CH$LINK: PUBCHEM CID:10133 +CH$LINK: INCHIKEY RUDATBOHQWOJDD-BSWAIDMHSA-N +CH$LINK: CHEMSPIDER 9728 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 98-291 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.719 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9652 +MS$FOCUSED_ION: PRECURSOR_M/Z 393.2999 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3173 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0090000000-4052585064a14bb816e8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 249.2582 C18H33+ 1 249.2577 2.17 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 249.2582 41.9 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102227_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102227_9C9C.txt new file mode 100644 index 00000000000..f0b1b9cedf5 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102227_9C9C.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102227_9C9C +RECORD_TITLE: Chenodeoxycholic acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1022 +CH$NAME: Chenodeoxycholic acid +CH$NAME: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H40O4 +CH$EXACT_MASS: 392.2927 +CH$SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O +CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 +CH$LINK: CAS 474-25-9 +CH$LINK: CHEBI 16755 +CH$LINK: KEGG C02528 +CH$LINK: LIPIDMAPS LMST04010032 +CH$LINK: PUBCHEM CID:10133 +CH$LINK: INCHIKEY RUDATBOHQWOJDD-BSWAIDMHSA-N +CH$LINK: CHEMSPIDER 9728 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-1568 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.142 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 391.2854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20629 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0006-0109000000-0daaeae1de3c29e9de6a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 180.0388 C9H8O4- 1 180.0428 -22.05 + 195.085 C14H11O- 1 195.0815 17.88 + 196.0699 C10H12O4- 1 196.0741 -21.46 + 197.0797 C10H13O4- 1 197.0819 -11.3 + 226.065 C14H10O3- 1 226.0635 6.59 + 355.2608 C24H35O2- 1 355.2643 -9.66 + 355.2883 C21H39O4- 1 355.2854 8.09 + 373.2728 C24H37O3- 1 373.2748 -5.3 + 389.2707 C24H37O4- 1 389.2697 2.55 + 391.2876 C24H39O4- 1 391.2854 5.59 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 180.0388 59.9 37 + 195.085 59 37 + 196.0699 92.1 57 + 197.0797 58.3 36 + 226.065 52 32 + 355.2608 49.5 31 + 355.2883 17 10 + 373.2728 255.7 160 + 389.2707 140.5 88 + 391.2876 1590.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102227_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102227_9CB7.txt new file mode 100644 index 00000000000..d0ceedb0d42 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102227_9CB7.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102227_9CB7 +RECORD_TITLE: Chenodeoxycholic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1022 +CH$NAME: Chenodeoxycholic acid +CH$NAME: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H40O4 +CH$EXACT_MASS: 392.2927 +CH$SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O +CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 +CH$LINK: CAS 474-25-9 +CH$LINK: CHEBI 16755 +CH$LINK: KEGG C02528 +CH$LINK: LIPIDMAPS LMST04010032 +CH$LINK: PUBCHEM CID:10133 +CH$LINK: INCHIKEY RUDATBOHQWOJDD-BSWAIDMHSA-N +CH$LINK: CHEMSPIDER 9728 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-1650 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.142 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 357.1901 +MS$FOCUSED_ION: PRECURSOR_M/Z 391.2854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 169325 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0006-0009000000-98b3c76b8720ac5fb83a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 212.0443 C13H8O3- 1 212.0479 -16.75 + 223.1738 C14H23O2- 1 223.1704 15.43 + 297.2205 C21H29O- 1 297.2224 -6.41 + 299.1956 C20H27O2- 1 299.2017 -20.09 + 391.2864 C24H39O4- 1 391.2854 2.68 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 212.0443 30.8 1 + 223.1738 32 1 + 297.2205 117.3 4 + 299.1956 32 1 + 391.2864 25800.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102227_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102227_B8BB.txt new file mode 100644 index 00000000000..c519f95e90a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102227_B8BB.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102227_B8BB +RECORD_TITLE: Chenodeoxycholic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1022 +CH$NAME: Chenodeoxycholic acid +CH$NAME: (4R)-4-[(3R,5S,7R,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H40O4 +CH$EXACT_MASS: 392.2927 +CH$SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O +CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1 +CH$LINK: CAS 474-25-9 +CH$LINK: CHEBI 16755 +CH$LINK: KEGG C02528 +CH$LINK: LIPIDMAPS LMST04010032 +CH$LINK: PUBCHEM CID:10133 +CH$LINK: INCHIKEY RUDATBOHQWOJDD-BSWAIDMHSA-N +CH$LINK: CHEMSPIDER 9728 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1694 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.145 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 357.1901 +MS$FOCUSED_ION: PRECURSOR_M/Z 391.2854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 192103 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0006-0009000000-3a763c6a05682727a380 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 210.0707 C14H10O2- 1 210.0686 9.95 + 228.1385 C12H20O4- 1 228.1367 7.99 + 373.2748 C24H37O3- 1 373.2748 -0.14 + 391.2857 C24H39O4- 1 391.2854 0.78 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 210.0707 64.7 2 + 228.1385 43.1 1 + 373.2748 234.4 7 + 391.2857 31024.4 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102324_D7C8.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102324_D7C8.txt new file mode 100644 index 00000000000..80b760d780f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102324_D7C8.txt @@ -0,0 +1,163 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102324_D7C8 +RECORD_TITLE: Cholic acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+NH4]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1023 +CH$NAME: Cholic acid +CH$NAME: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H40O5 +CH$EXACT_MASS: 408.2876 +CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 +CH$LINK: CAS 81-25-4 +CH$LINK: CHEBI 16359 +CH$LINK: KEGG C00695 +CH$LINK: LIPIDMAPS LMST04010001 +CH$LINK: PUBCHEM CID:221493 +CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-OELDTZBJSA-N +CH$LINK: CHEMSPIDER 192176 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-356 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.237 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 415.2128 +MS$FOCUSED_ION: PRECURSOR_M/Z 426.3214 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 38692 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-05no-2930000000-96f231d76465588df033 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0546 C6H7+ 1 79.0542 5.12 + 83.0856 C6H11+ 1 83.0855 1.18 + 91.0546 C7H7+ 1 91.0542 3.84 + 93.0684 C7H9+ 1 93.0699 -16.2 + 95.0861 C7H11+ 1 95.0855 5.63 + 99.0458 C5H7O2+ 1 99.0441 17.67 + 101.0582 C5H9O2+ 1 101.0597 -15.09 + 105.0688 C8H9+ 1 105.0699 -10.36 + 107.0872 C8H11+ 1 107.0855 15.35 + 109.1028 C8H13+ 1 109.1012 15.26 + 116.1068 C6H14NO+ 2 116.107 -1.94 + 117.0713 C9H9+ 1 117.0699 11.91 + 119.0858 C9H11+ 1 119.0855 2.04 + 123.0815 C8H11O+ 1 123.0804 8.21 + 131.0835 C10H11+ 1 131.0855 -15.73 + 133.101 C10H13+ 1 133.1012 -1.62 + 143.0883 C11H11+ 2 143.0855 19.17 + 145.0994 C11H13+ 1 145.1012 -12.58 + 146.1031 C3H16NO5+ 1 146.1023 5.51 + 147.0818 C10H11O+ 1 147.0804 9.54 + 147.1143 C11H15+ 1 147.1168 -17.31 + 159.1157 C12H15+ 1 159.1168 -6.78 + 162.1336 C4H20NO5+ 1 162.1336 -0.06 + 164.9834 C7HO5+ 1 164.9818 9.56 + 167.1085 C10H15O2+ 1 167.1067 11.13 + 169.1023 C13H13+ 1 169.1012 6.69 + 179.0008 C11HNO2+ 2 179.0002 3.22 + 183.1155 C14H15+ 1 183.1168 -7.51 + 185.1336 C14H17+ 1 185.1325 6.06 + 187.1103 C13H15O+ 1 187.1117 -7.96 + 187.1442 C6H21NO5+ 2 187.1414 14.78 + 191.1072 C12H15O2+ 1 191.1067 3.01 + 197.1296 C15H17+ 2 197.1325 -14.47 + 199.1466 C15H19+ 1 199.1481 -7.72 + 203.1451 C14H19O+ 1 203.143 10.3 + 207.1365 C13H19O2+ 1 207.138 -7.16 + 209.1298 C16H17+ 2 209.1325 -12.63 + 211.1493 C16H19+ 2 211.1481 5.57 + 213.1636 C16H21+ 1 213.1638 -1.02 + 215.1394 C15H19O+ 1 215.143 -16.97 + 225.1645 C17H21+ 2 225.1638 3.17 + 227.1761 C17H23+ 2 227.1794 -14.6 + 229.1631 C12H23NO3+ 2 229.1672 -17.91 + 235.169 C15H23O2+ 1 235.1693 -1.22 + 237.1644 C18H21+ 2 237.1638 2.61 + 239.1833 C11H27O5+ 3 239.1853 -8.47 + 240.1773 C17H22N+ 3 240.1747 10.81 + 245.1563 C16H21O2+ 2 245.1536 11.01 + 247.1717 C16H23O2+ 2 247.1693 9.82 + 254.202 C19H26+ 2 254.2029 -3.42 + 255.2115 C19H27+ 2 255.2107 3.01 + 273.1814 C18H25O2+ 1 273.1849 -12.91 + 287.1961 C19H27O2+ 1 287.2006 -15.49 + 301.2132 C20H29O2+ 1 301.2162 -10.08 + 319.239 C24H31+ 2 319.242 -9.54 + 337.2499 C24H33O+ 1 337.2526 -8.03 + 355.2632 C24H35O2+ 2 355.2632 0.16 +PK$NUM_PEAK: 57 +PK$PEAK: m/z int. rel.int. + 79.0546 249.5 298 + 83.0856 62.5 74 + 91.0546 650.8 777 + 93.0684 587.1 701 + 95.0861 261.7 312 + 99.0458 168 200 + 101.0582 121.7 145 + 105.0688 548.5 655 + 107.0872 295.4 352 + 109.1028 295.8 353 + 116.1068 67.6 80 + 117.0713 406.8 485 + 119.0858 542.8 648 + 123.0815 94 112 + 131.0835 180.2 215 + 133.101 434.9 519 + 143.0883 162.4 194 + 145.0994 360.9 431 + 146.1031 56 66 + 147.0818 289.3 345 + 147.1143 321.7 384 + 159.1157 297.2 355 + 162.1336 100.3 119 + 164.9834 224.3 267 + 167.1085 138.3 165 + 169.1023 197.1 235 + 179.0008 130.2 155 + 183.1155 505.6 603 + 185.1336 836.3 999 + 187.1103 137.1 163 + 187.1442 91.4 109 + 191.1072 153.6 183 + 197.1296 84.8 101 + 199.1466 102.1 121 + 203.1451 119.3 142 + 207.1365 116.5 139 + 209.1298 106.2 126 + 211.1493 319.3 381 + 213.1636 125.6 150 + 215.1394 164.3 196 + 225.1645 64.8 77 + 227.1761 73.9 88 + 229.1631 126.9 151 + 235.169 125.5 149 + 237.1644 110.2 131 + 239.1833 125 149 + 240.1773 36.7 43 + 245.1563 174.1 207 + 247.1717 92.1 110 + 254.202 161 192 + 255.2115 86.5 103 + 273.1814 179.5 214 + 287.1961 124.7 148 + 301.2132 48.8 58 + 319.239 213.3 254 + 337.2499 87.7 104 + 355.2632 437.6 522 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102324_E2CE.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102324_E2CE.txt new file mode 100644 index 00000000000..a7702bd5cd5 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102324_E2CE.txt @@ -0,0 +1,101 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102324_E2CE +RECORD_TITLE: Cholic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+NH4]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1023 +CH$NAME: Cholic acid +CH$NAME: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H40O5 +CH$EXACT_MASS: 408.2876 +CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 +CH$LINK: CAS 81-25-4 +CH$LINK: CHEBI 16359 +CH$LINK: KEGG C00695 +CH$LINK: LIPIDMAPS LMST04010001 +CH$LINK: PUBCHEM CID:221493 +CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-OELDTZBJSA-N +CH$LINK: CHEMSPIDER 192176 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 74-537 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.240 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 415.2127 +MS$FOCUSED_ION: PRECURSOR_M/Z 426.3214 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 40307 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0009000000-f822a11da784e1f697e7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 74.0964 C4H12N+ 1 74.0964 -0.81 + 147.1147 C11H15+ 1 147.1168 -14.22 + 149.1333 C11H17+ 1 149.1325 5.47 + 159.115 C12H15+ 1 159.1168 -11.75 + 161.1305 C12H17+ 1 161.1325 -12.28 + 213.1628 C16H21+ 1 213.1638 -4.52 + 215.1805 C16H23+ 2 215.1794 4.9 + 216.1249 C10H18NO4+ 1 216.123 8.58 + 227.1446 C16H19O+ 1 227.143 6.8 + 227.1782 C17H23+ 2 227.1794 -5.56 + 254.2075 C12H30O5+ 3 254.2088 -5.12 + 273.1853 C18H25O2+ 1 273.1849 1.53 + 293.2247 C22H29+ 2 293.2264 -5.61 + 295.2037 C21H27O+ 1 295.2056 -6.41 + 301.2113 C20H29O2+ 1 301.2162 -16.13 + 310.2586 C15H36NO5+ 3 310.2588 -0.52 + 319.2451 C17H35O5+ 3 319.2479 -8.63 + 325.2192 C22H29O2+ 2 325.2162 9.21 + 337.2565 C24H33O+ 2 337.2526 11.51 + 338.2529 C23H32NO+ 3 338.2478 14.98 + 355.2634 C24H35O2+ 2 355.2632 0.76 + 356.2663 C24H36O2+ 2 356.271 -13.19 + 373.2739 C24H37O3+ 2 373.2737 0.48 + 374.2747 C23H36NO3+ 2 374.269 15.21 + 391.2813 C24H39O4+ 2 391.2843 -7.63 + 426.3219 C24H44NO5+ 1 426.3214 1.15 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 74.0964 111.1 18 + 147.1147 228.9 38 + 149.1333 128.9 21 + 159.115 223.7 37 + 161.1305 102 16 + 213.1628 123.2 20 + 215.1805 28.4 4 + 216.1249 92.7 15 + 227.1446 133.5 22 + 227.1782 38.6 6 + 254.2075 66 10 + 273.1853 143.1 23 + 293.2247 84.2 13 + 295.2037 35.8 5 + 301.2113 84.9 14 + 310.2586 34.4 5 + 319.2451 51.1 8 + 325.2192 83.7 13 + 337.2565 72.9 12 + 338.2529 121 20 + 355.2634 6007.9 999 + 356.2663 616.1 102 + 373.2739 2557.5 425 + 374.2747 165.7 27 + 391.2813 70.3 11 + 426.3219 56 9 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102326_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102326_9C9C.txt new file mode 100644 index 00000000000..6d093a4a10a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102326_9C9C.txt @@ -0,0 +1,199 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102326_9C9C +RECORD_TITLE: Cholic acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1023 +CH$NAME: Cholic acid +CH$NAME: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H40O5 +CH$EXACT_MASS: 408.2876 +CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 +CH$LINK: CAS 81-25-4 +CH$LINK: CHEBI 16359 +CH$LINK: KEGG C00695 +CH$LINK: LIPIDMAPS LMST04010001 +CH$LINK: PUBCHEM CID:221493 +CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-OELDTZBJSA-N +CH$LINK: CHEMSPIDER 192176 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1665 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.141 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 255.2332 +MS$FOCUSED_ION: PRECURSOR_M/Z 407.2803 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 85451 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4u-1198400000-ac85a524882cc4247ef3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0506 C4H7O- 1 71.0502 4.55 + 83.0491 C5H7O- 1 83.0502 -14.23 + 92.272 C2H36O2- 1 92.2721 -0.8 + 95.0501 C6H7O- 1 95.0502 -1.9 + 95.0866 C7H11- 1 95.0866 -0.48 + 97.0643 C6H9O- 1 97.0659 -16.38 + 111.0814 C7H11O- 1 111.0815 -0.82 + 123.0786 C8H11O- 1 123.0815 -23.89 + 139.1126 C9H15O- 1 139.1128 -1.47 + 149.0956 C10H13O- 1 149.0972 -10.64 + 153.1281 C10H17O- 1 153.1285 -2.23 + 162.1022 C11H14O- 1 162.105 -17.32 + 174.1039 C12H14O- 1 174.105 -6.36 + 178.1695 C13H22- 1 178.1727 -18.22 + 179.1094 C11H15O2- 1 179.1078 9.15 + 188.0708 C8H12O5- 1 188.069 9.45 + 193.1565 C13H21O- 1 193.1598 -16.78 + 205.1596 C14H21O- 1 205.1598 -1.11 + 205.2027 C8H29O5- 1 205.202 3.01 + 206.1689 C14H22O- 1 206.1676 6.07 + 215.1409 C15H19O- 1 215.1441 -15.1 + 221.1935 C15H25O- 1 221.1911 10.98 + 221.2464 C13H33O2- 1 221.2486 -9.94 + 227.1881 C10H27O5- 1 227.1864 7.67 + 231.1367 C15H19O2- 1 231.1391 -10.38 + 232.1779 C16H24O- 1 232.1833 -22.96 + 233.1916 C16H25O- 1 233.1911 2.24 + 240.1824 C18H24- 1 240.1883 -24.83 + 241.1228 C16H17O2- 1 241.1234 -2.36 + 241.1555 C17H21O- 1 241.1598 -17.71 + 242.1681 C17H22O- 1 242.1676 2.17 + 245.1896 C17H25O- 1 245.1911 -6.12 + 249.1851 C16H25O2- 1 249.186 -3.44 + 251.1996 C16H27O2- 1 251.2017 -8.07 + 257.1871 C18H25O- 1 257.1911 -15.44 + 269.2075 C16H29O3- 1 269.2122 -17.66 + 271.2112 C19H27O- 1 271.2067 16.38 + 271.2811 C14H39O4- 1 271.2854 -15.75 + 281.1909 C20H25O- 1 281.1911 -0.52 + 283.2054 C20H27O- 1 283.2067 -4.9 + 283.2472 C14H35O5- 2 283.249 -6.39 + 287.1965 C19H27O2- 1 287.2017 -18.1 + 289.2165 C19H29O2- 1 289.2173 -2.63 + 293.1854 C21H25O- 1 293.1911 -19.32 + 298.2219 C17H30O4- 1 298.215 23.19 + 301.2123 C20H29O2- 1 301.2173 -16.69 + 301.2566 C21H33O- 1 301.2537 9.74 + 309.221 C22H29O- 1 309.2224 -4.42 + 313.2506 C22H33O- 1 313.2537 -9.99 + 315.2292 C21H31O2- 1 315.233 -12.04 + 315.2683 C22H35O- 1 315.2693 -3.38 + 317.2428 C21H33O2- 1 317.2486 -18.29 + 323.2365 C23H31O- 1 323.238 -4.82 + 325.2516 C23H33O- 1 325.2537 -6.3 + 326.2558 C23H34O- 1 326.2615 -17.58 + 327.2675 C23H35O- 1 327.2693 -5.48 + 328.0324 C20H8O5- 1 328.0377 -16.21 + 333.2707 C18H37O5- 1 333.2646 18.2 + 341.1166 C23H17O3- 1 341.1183 -4.94 + 341.2508 C23H33O2- 1 341.2486 6.38 + 341.9976 C23H2O4- 1 341.9959 5.06 + 342.2509 C23H34O2- 1 342.2564 -16.27 + 343.2638 C23H35O2- 1 343.2643 -1.21 + 344.2688 C23H36O2- 1 344.2721 -9.46 + 345.2783 C23H37O2- 1 345.2799 -4.72 + 353.2481 C24H33O2- 1 353.2486 -1.45 + 354.2521 C24H34O2- 1 354.2564 -12.15 + 361.2747 C23H37O3- 1 361.2748 -0.34 + 371.1888 C22H27O5- 1 371.1864 6.46 + 371.2566 C24H35O3- 1 371.2592 -6.81 + 372.2598 C24H36O3- 1 372.267 -19.31 + 387.2543 C24H35O4- 1 387.2541 0.48 + 389.2693 C24H37O4- 1 389.2697 -1.09 + 405.2637 C24H37O5- 1 405.2646 -2.41 + 407.2798 C24H39O5- 1 407.2803 -1.12 +PK$NUM_PEAK: 75 +PK$PEAK: m/z int. rel.int. + 71.0506 88 35 + 83.0491 134.9 53 + 92.272 118.7 47 + 95.0501 586.1 233 + 95.0866 34.9 13 + 97.0643 194.2 77 + 111.0814 55.7 22 + 123.0786 369.2 147 + 139.1126 167.1 66 + 149.0956 123.9 49 + 153.1281 45.1 18 + 162.1022 85.9 34 + 174.1039 68.2 27 + 178.1695 13 5 + 179.1094 58.5 23 + 188.0708 32.1 12 + 193.1565 155.6 62 + 205.1596 194.9 77 + 205.2027 17.7 7 + 206.1689 35.2 14 + 215.1409 211.3 84 + 221.1935 122.4 48 + 221.2464 19 7 + 227.1881 22.4 8 + 231.1367 124.9 49 + 232.1779 37.6 15 + 233.1916 508.6 203 + 240.1824 93 37 + 241.1228 64 25 + 241.1555 135.1 53 + 242.1681 75.6 30 + 245.1896 213.3 85 + 249.1851 127.9 51 + 251.1996 318.8 127 + 257.1871 42 16 + 269.2075 51 20 + 271.2112 248.5 99 + 271.2811 19 7 + 281.1909 54.8 21 + 283.2054 122.2 48 + 283.2472 78.7 31 + 287.1965 278 110 + 289.2165 2077.7 829 + 293.1854 148.2 59 + 298.2219 73.2 29 + 301.2123 154.1 61 + 301.2566 19.7 7 + 309.221 73.1 29 + 313.2506 108 43 + 315.2292 160.2 63 + 315.2683 191.3 76 + 317.2428 56 22 + 323.2365 74 29 + 325.2516 538.1 214 + 326.2558 55.4 22 + 327.2675 473.3 188 + 328.0324 55.8 22 + 333.2707 158.6 63 + 341.1166 35.2 14 + 341.2508 325.5 129 + 341.9976 55.7 22 + 342.2509 57.9 23 + 343.2638 1017.9 406 + 344.2688 154.5 61 + 345.2783 481.5 192 + 353.2481 160.2 63 + 354.2521 50.6 20 + 361.2747 48.1 19 + 371.1888 28 11 + 371.2566 69.1 27 + 372.2598 133 53 + 387.2543 79.7 31 + 389.2693 166.1 66 + 405.2637 148 59 + 407.2798 2502.8 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102326_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102326_9CB7.txt new file mode 100644 index 00000000000..7412cc0b286 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102326_9CB7.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102326_9CB7 +RECORD_TITLE: Cholic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1023 +CH$NAME: Cholic acid +CH$NAME: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H40O5 +CH$EXACT_MASS: 408.2876 +CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 +CH$LINK: CAS 81-25-4 +CH$LINK: CHEBI 16359 +CH$LINK: KEGG C00695 +CH$LINK: LIPIDMAPS LMST04010001 +CH$LINK: PUBCHEM CID:221493 +CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-OELDTZBJSA-N +CH$LINK: CHEMSPIDER 192176 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 82-1695 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.141 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 255.2345 +MS$FOCUSED_ION: PRECURSOR_M/Z 407.2803 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 249410 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0000900000-78285ee99413d6ce429f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 118.2171 C2H30O4- 1 118.215 18.24 + 153.1841 C8H25O2- 1 153.186 -12.56 + 189.0933 C12H13O2- 1 189.0921 6.27 + 205.1601 C14H21O- 1 205.1598 1.51 + 227.258 C12H35O3- 1 227.2592 -5.11 + 289.2137 C19H29O2- 1 289.2173 -12.44 + 293.0361 C24H5- 1 293.0397 -12.17 + 309.2116 C18H29O4- 1 309.2071 14.33 + 325.1877 C21H25O3- 1 325.1809 20.92 + 343.2676 C23H35O2- 1 343.2643 9.8 + 344.266 C23H36O2- 1 344.2721 -17.79 + 345.2804 C23H37O2- 1 345.2799 1.55 + 363.286 C23H39O3- 1 363.2905 -12.4 + 371.2521 C24H35O3- 1 371.2592 -18.98 + 389.2666 C24H37O4- 1 389.2697 -8.05 + 407.2815 C24H39O5- 1 407.2803 3.02 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 118.2171 41.5 1 + 153.1841 51.2 1 + 189.0933 56.1 1 + 205.1601 103.5 3 + 227.258 33 1 + 289.2137 213.2 6 + 293.0361 38.1 1 + 309.2116 148.2 4 + 325.1877 124.2 3 + 343.2676 208.6 6 + 344.266 126.7 3 + 345.2804 338.7 10 + 363.286 88 2 + 371.2521 97.9 3 + 389.2666 77.4 2 + 407.2815 32536.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102326_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102326_B8BB.txt new file mode 100644 index 00000000000..95c9ba825e8 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102326_B8BB.txt @@ -0,0 +1,99 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102326_B8BB +RECORD_TITLE: Cholic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1023 +CH$NAME: Cholic acid +CH$NAME: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H40O5 +CH$EXACT_MASS: 408.2876 +CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20+,22+,23+,24-/m1/s1 +CH$LINK: CAS 81-25-4 +CH$LINK: CHEBI 16359 +CH$LINK: KEGG C00695 +CH$LINK: LIPIDMAPS LMST04010001 +CH$LINK: PUBCHEM CID:221493 +CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-OELDTZBJSA-N +CH$LINK: CHEMSPIDER 192176 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1636 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.141 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 255.2342 +MS$FOCUSED_ION: PRECURSOR_M/Z 407.2803 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 200556 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0000900000-95e9dd6171323004103c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0514 C5H7O- 1 83.0502 14.03 + 93.0348 C6H5O- 1 93.0346 2.03 + 95.0514 C6H7O- 1 95.0502 11.83 + 112.2261 H32O5- 1 112.2255 5.34 + 186.1798 C8H26O4- 1 186.1837 -20.75 + 205.1562 C14H21O- 1 205.1598 -17.61 + 207.171 C14H23O- 1 207.1754 -21.52 + 211.1351 C12H19O3- 1 211.134 5.57 + 237.0816 C12H13O5- 1 237.0768 20.19 + 237.1654 C18H21- 2 237.1649 2.08 + 245.0451 C13H9O5- 2 245.0455 -1.67 + 257.0221 C17H5O3- 1 257.0244 -8.93 + 270.1948 C19H26O- 1 270.1989 -15.29 + 287.2061 C19H27O2- 1 287.2017 15.54 + 289.2134 C19H29O2- 1 289.2173 -13.53 + 293.225 C22H29- 1 293.2275 -8.46 + 309.2173 C22H29O- 1 309.2224 -16.56 + 315.2619 C22H35O- 2 315.2693 -23.47 + 325.2521 C23H33O- 1 325.2537 -4.84 + 327.2275 C22H31O2- 1 327.233 -16.53 + 343.266 C23H35O2- 1 343.2643 4.97 + 345.2809 C23H37O2- 1 345.2799 2.92 + 346.283 C23H38O2- 1 346.2877 -13.78 + 363.2819 C23H39O3- 1 363.2905 -23.61 + 407.2813 C24H39O5- 1 407.2803 2.53 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 83.0514 111.6 4 + 93.0348 158.4 6 + 95.0514 175.9 7 + 112.2261 30.5 1 + 186.1798 44.1 1 + 205.1562 63.6 2 + 207.171 65.6 2 + 211.1351 25.2 1 + 237.0816 40.4 1 + 237.1654 145.4 5 + 245.0451 28.4 1 + 257.0221 56.5 2 + 270.1948 136.2 5 + 287.2061 81.2 3 + 289.2134 219.4 8 + 293.225 40.5 1 + 309.2173 99.2 3 + 315.2619 72.5 2 + 325.2521 193.8 7 + 327.2275 91.1 3 + 343.266 676.4 26 + 345.2809 762.9 30 + 346.283 99.5 3 + 363.2819 62.6 2 + 407.2813 25092.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102411_1273.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102411_1273.txt new file mode 100644 index 00000000000..42d4d4d9bf9 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102411_1273.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102411_1273 +RECORD_TITLE: Cholesterol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1024 +CH$NAME: Cholesterol +CH$NAME: Cholest-5-en-3-ol +CH$NAME: 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C27H46O +CH$EXACT_MASS: 386.3549 +CH$SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C +CH$IUPAC: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3 +CH$LINK: CAS 57-88-5 +CH$LINK: PUBCHEM CID:304 +CH$LINK: INCHIKEY HVYWMOMLDIMFJA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 298 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 69-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 22.063 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 369.3541 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.3516 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5735 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-030s-5901000000-543be29898dadcd7b8d3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0696 C5H9+ 1 69.0699 -4.19 + 81.0697 C6H9+ 1 81.0699 -2.28 + 97.1009 C7H13+ 1 97.1012 -2.53 + 107.0836 C8H11+ 1 107.0855 -17.81 + 109.1011 C8H13+ 1 109.1012 -0.9 + 121.1008 C9H13+ 1 121.1012 -2.75 + 147.1169 C11H15+ 1 147.1168 0.78 + 161.1323 C12H17+ 1 161.1325 -1.16 + 273.2616 C20H33+ 1 273.2577 14.49 + 369.3545 C27H45+ 1 369.3516 7.88 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 69.0696 250.6 943 + 81.0697 201.5 759 + 97.1009 46.9 176 + 107.0836 81.6 307 + 109.1011 88.3 332 + 121.1008 166.1 625 + 147.1169 233.7 880 + 161.1323 265.2 999 + 273.2616 39.9 150 + 369.3545 98.9 372 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102411_A098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102411_A098.txt new file mode 100644 index 00000000000..b38d602008e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102411_A098.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102411_A098 +RECORD_TITLE: Cholesterol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1024 +CH$NAME: Cholesterol +CH$NAME: Cholest-5-en-3-ol +CH$NAME: 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C27H46O +CH$EXACT_MASS: 386.3549 +CH$SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C +CH$IUPAC: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3 +CH$LINK: CAS 57-88-5 +CH$LINK: PUBCHEM CID:304 +CH$LINK: INCHIKEY HVYWMOMLDIMFJA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 298 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 69-623 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 22.042 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 369.3527 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.3516 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5271 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014i-9400000000-44664bdba4b2d5c878de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0711 C5H9+ 1 69.0699 17.95 + 81.0714 C6H9+ 1 81.0699 19.36 + 91.0539 C7H7+ 1 91.0542 -3.25 + 105.0688 C8H9+ 1 105.0699 -10.62 + 119.0866 C9H11+ 1 119.0855 9.06 + 147.1181 C11H15+ 1 147.1168 8.39 + 161.1327 C12H17+ 1 161.1325 1.58 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 69.0711 428.1 999 + 81.0714 176.1 410 + 91.0539 39.1 91 + 105.0688 102.1 238 + 119.0866 135.3 315 + 147.1181 35.2 82 + 161.1327 56.6 131 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102411_E098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102411_E098.txt new file mode 100644 index 00000000000..ae456a9f213 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102411_E098.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102411_E098 +RECORD_TITLE: Cholesterol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1024 +CH$NAME: Cholesterol +CH$NAME: Cholest-5-en-3-ol +CH$NAME: 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C27H46O +CH$EXACT_MASS: 386.3549 +CH$SMILES: CC(C)CCCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C +CH$IUPAC: InChI=1S/C27H46O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25,28H,6-8,10-17H2,1-5H3 +CH$LINK: CAS 57-88-5 +CH$LINK: PUBCHEM CID:304 +CH$LINK: INCHIKEY HVYWMOMLDIMFJA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 298 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-370 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 22.046 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 369.3528 +MS$FOCUSED_ION: PRECURSOR_M/Z 369.3516 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5351 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-016s-2924000000-574d400f292ece80c434 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0712 C6H9+ 1 81.0699 16.56 + 95.0876 C7H11+ 1 95.0855 21.99 + 107.0863 C8H11+ 1 107.0855 6.8 + 147.1144 C11H15+ 1 147.1168 -16.63 + 149.1319 C11H17+ 1 149.1325 -3.69 + 161.1328 C12H17+ 1 161.1325 1.76 + 175.1467 C13H19+ 1 175.1481 -8.4 + 179.1772 C13H23+ 1 179.1794 -12.61 + 189.1655 C14H21+ 1 189.1638 9.31 + 217.1947 C16H25+ 1 217.1951 -1.8 + 259.2417 C19H31+ 1 259.242 -1.08 + 287.271 C21H35+ 1 287.2733 -8.18 + 369.3535 C27H45+ 1 369.3516 5.29 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 81.0712 79.2 204 + 95.0876 93.5 241 + 107.0863 66 170 + 147.1144 59.7 154 + 149.1319 187.2 483 + 161.1328 182.5 471 + 175.1467 107.1 276 + 179.1772 95.8 247 + 189.1655 67.2 173 + 217.1947 36.4 93 + 259.2417 94.9 245 + 287.271 109 281 + 369.3535 386.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102516_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102516_2347.txt new file mode 100644 index 00000000000..098c6d62183 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102516_2347.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102516_2347 +RECORD_TITLE: Cholesteryl linoleate; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1025 +CH$NAME: Cholesteryl linoleate +CH$NAME: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C45H76O2 +CH$EXACT_MASS: 648.5845 +CH$SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C +CH$IUPAC: InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 +CH$LINK: CAS 604-33-1 +CH$LINK: CHEBI 41509 +CH$LINK: KEGG C15441 +CH$LINK: LIPIDMAPS LMST01020008 +CH$LINK: PUBCHEM CID:5287939 +CH$LINK: INCHIKEY NAACPBBQTFFYQB-LJAITQKLSA-N +CH$LINK: CHEMSPIDER 4450205 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 107-1357 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.887 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9651 +MS$FOCUSED_ION: PRECURSOR_M/Z 671.5738 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3182 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-05fr-0910000000-37cc9150fa684dd4c5b4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0496 C7H7O+ 1 107.0491 4.23 + 109.1034 C8H13+ 1 109.1012 20.56 + 119.0832 C7H12Na+ 2 119.0831 0.49 + 121.0991 C7H14Na+ 2 121.0988 2.72 + 123.1155 C7H16Na+ 2 123.1144 9.13 + 133.1029 C10H13+ 1 133.1012 12.64 + 147.1136 C9H16Na+ 2 147.1144 -5.45 + 173.1304 C11H18Na+ 2 173.1301 1.87 + 271.241 C20H31+ 2 271.242 -3.74 + 303.2286 C18H32NaO2+ 2 303.2295 -2.92 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 107.0496 43 130 + 109.1034 330 999 + 119.0832 88.5 267 + 121.0991 66.1 200 + 123.1155 125 378 + 133.1029 38.1 115 + 147.1136 89.8 271 + 173.1304 86 260 + 271.241 109.3 330 + 303.2286 53.8 162 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102516_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102516_9EE2.txt new file mode 100644 index 00000000000..873e827e242 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102516_9EE2.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102516_9EE2 +RECORD_TITLE: Cholesteryl linoleate; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1025 +CH$NAME: Cholesteryl linoleate +CH$NAME: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C45H76O2 +CH$EXACT_MASS: 648.5845 +CH$SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C +CH$IUPAC: InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 +CH$LINK: CAS 604-33-1 +CH$LINK: CHEBI 41509 +CH$LINK: KEGG C15441 +CH$LINK: LIPIDMAPS LMST01020008 +CH$LINK: PUBCHEM CID:5287939 +CH$LINK: INCHIKEY NAACPBBQTFFYQB-LJAITQKLSA-N +CH$LINK: CHEMSPIDER 4450205 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-691 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.748 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9654 +MS$FOCUSED_ION: PRECURSOR_M/Z 671.5738 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 45380 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-0001009000-ea10a805f649eab444e9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0839 C3H12Na+ 2 71.0831 10.3 + 117.0667 C7H10Na+ 1 117.0675 -6.37 + 135.115 C8H16Na+ 2 135.1144 3.94 + 273.2525 C18H34Na+ 2 273.2553 -10.27 + 303.2304 C18H32NaO2+ 2 303.2295 3.22 + 304.2324 C18H33NaO2+ 2 304.2373 -15.93 + 459.2763 C34H35O+ 2 459.2682 17.58 + 671.5735 C45H76NaO2+ 1 671.5738 -0.42 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 71.0839 134.8 15 + 117.0667 79.2 9 + 135.115 48.5 5 + 273.2525 40 4 + 303.2304 924.4 109 + 304.2324 210.6 24 + 459.2763 58.5 6 + 671.5735 8435 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102516_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102516_CC60.txt new file mode 100644 index 00000000000..b4efc7ad8c3 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102516_CC60.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102516_CC60 +RECORD_TITLE: Cholesteryl linoleate; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1025 +CH$NAME: Cholesteryl linoleate +CH$NAME: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C45H76O2 +CH$EXACT_MASS: 648.5845 +CH$SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C +CH$IUPAC: InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 +CH$LINK: CAS 604-33-1 +CH$LINK: CHEBI 41509 +CH$LINK: KEGG C15441 +CH$LINK: LIPIDMAPS LMST01020008 +CH$LINK: PUBCHEM CID:5287939 +CH$LINK: INCHIKEY NAACPBBQTFFYQB-LJAITQKLSA-N +CH$LINK: CHEMSPIDER 4450205 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-679 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.749 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9654 +MS$FOCUSED_ION: PRECURSOR_M/Z 671.5738 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25337 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0fk9-0005009000-8ae0667c157c8f63af6e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0668 C4H10Na+ 1 81.0675 -8.24 + 85.1011 C6H13+ 1 85.1012 -0.33 + 121.1032 C9H13+ 1 121.1012 17.05 + 161.1295 C10H18Na+ 2 161.1301 -3.82 + 165.1586 C10H22Na+ 1 165.1614 -16.92 + 259.2397 C17H32Na+ 2 259.2396 0.26 + 303.229 C18H32NaO2+ 2 303.2295 -1.42 + 369.3508 C27H45+ 2 369.3516 -2.11 + 671.5732 C45H76NaO2+ 1 671.5738 -0.8 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 81.0668 88.6 25 + 85.1011 63.9 18 + 121.1032 123.4 35 + 161.1295 39.1 11 + 165.1586 170.8 48 + 259.2397 58.8 16 + 303.229 1963.1 560 + 369.3508 176 50 + 671.5732 3495.9 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102522_D7C8.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102522_D7C8.txt new file mode 100644 index 00000000000..90601fd8cf9 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102522_D7C8.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102522_D7C8 +RECORD_TITLE: Cholesteryl linoleate; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+NH4]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1025 +CH$NAME: Cholesteryl linoleate +CH$NAME: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C45H76O2 +CH$EXACT_MASS: 648.5845 +CH$SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C +CH$IUPAC: InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 +CH$LINK: CAS 604-33-1 +CH$LINK: CHEBI 41509 +CH$LINK: KEGG C15441 +CH$LINK: LIPIDMAPS LMST01020008 +CH$LINK: PUBCHEM CID:5287939 +CH$LINK: INCHIKEY NAACPBBQTFFYQB-LJAITQKLSA-N +CH$LINK: CHEMSPIDER 4450205 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-577 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.633 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9655 +MS$FOCUSED_ION: PRECURSOR_M/Z 666.6184 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9146 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001j-7902010000-a5f04a0152a596398ea1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0704 C6H9+ 1 81.0699 6.97 + 83.0855 C6H11+ 1 83.0855 0.22 + 85.1003 C6H13+ 1 85.1012 -10.37 + 93.069 C7H9+ 1 93.0699 -9.81 + 95.0839 C7H11+ 1 95.0855 -17 + 105.0678 C8H9+ 1 105.0699 -20.22 + 121.0983 C9H13+ 1 121.1012 -24.05 + 131.0865 C10H11+ 1 131.0855 7.45 + 133.1006 C10H13+ 1 133.1012 -4.53 + 135.1143 C10H15+ 1 135.1168 -18.66 + 147.1146 C11H15+ 1 147.1168 -15.26 + 175.1483 C13H19+ 1 175.1481 0.79 + 177.1658 C13H21+ 1 177.1638 11.19 + 229.192 C17H25+ 1 229.1951 -13.56 + 261.2574 C19H33+ 1 261.2577 -0.98 + 369.3508 C27H45+ 1 369.3516 -2.22 + 370.352 C26H44N+ 2 370.3468 14.02 + 576.2672 C44H34N+ 2 576.2686 -2.39 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 81.0704 372.5 999 + 83.0855 219.4 588 + 85.1003 92.7 248 + 93.069 119.4 320 + 95.0839 175.4 470 + 105.0678 228.2 611 + 121.0983 80.8 216 + 131.0865 178.9 479 + 133.1006 103.4 277 + 135.1143 66.2 177 + 147.1146 263 705 + 175.1483 114 305 + 177.1658 108.9 291 + 229.192 40 107 + 261.2574 49 131 + 369.3508 126.8 340 + 370.352 155.2 416 + 576.2672 129.2 346 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102524_02B7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102524_02B7.txt new file mode 100644 index 00000000000..f512d2a886e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102524_02B7.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102524_02B7 +RECORD_TITLE: Cholesteryl linoleate; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+NH4]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1025 +CH$NAME: Cholesteryl linoleate +CH$NAME: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (9Z,12Z)-octadeca-9,12-dienoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C45H76O2 +CH$EXACT_MASS: 648.5845 +CH$SMILES: CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C +CH$IUPAC: InChI=1S/C45H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h11-12,14-15,26,35-36,38-42H,7-10,13,16-25,27-34H2,1-6H3/b12-11-,15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 +CH$LINK: CAS 604-33-1 +CH$LINK: CHEBI 41509 +CH$LINK: KEGG C15441 +CH$LINK: LIPIDMAPS LMST01020008 +CH$LINK: PUBCHEM CID:5287939 +CH$LINK: INCHIKEY NAACPBBQTFFYQB-LJAITQKLSA-N +CH$LINK: CHEMSPIDER 4450205 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-668 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.580 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9654 +MS$FOCUSED_ION: PRECURSOR_M/Z 666.6184 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10455 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014i-0639000000-14fbae783435e7ef1f8b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.071 C6H9+ 1 81.0699 13.83 + 105.0696 C8H9+ 1 105.0699 -2.5 + 123.1164 C9H15+ 1 123.1168 -3.39 + 135.1164 C10H15+ 1 135.1168 -2.93 + 147.1144 C11H15+ 1 147.1168 -16.23 + 149.1301 C11H17+ 1 149.1325 -16.2 + 161.1303 C12H17+ 1 161.1325 -13.48 + 175.1444 C13H19+ 1 175.1481 -21.5 + 179.1791 C13H23+ 1 179.1794 -2.03 + 189.1601 C14H21+ 1 189.1638 -19.7 + 207.2121 C15H27+ 1 207.2107 6.57 + 217.1916 C16H25+ 1 217.1951 -16.05 + 219.2093 C16H27+ 1 219.2107 -6.72 + 229.1932 C17H25+ 1 229.1951 -8.21 + 230.1945 C16H24N+ 1 230.1903 18.11 + 233.2289 C17H29+ 1 233.2264 10.83 + 369.3538 C27H45+ 2 369.3516 5.99 + 370.3533 C27H46+ 2 370.3594 -16.49 + 404.0123 C31H2NO+ 1 404.0131 -1.95 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 81.071 139.9 102 + 105.0696 110.6 81 + 123.1164 44.3 32 + 135.1164 225.6 165 + 147.1144 262.5 192 + 149.1301 96.6 70 + 161.1303 89 65 + 175.1444 47.8 35 + 179.1791 139.1 102 + 189.1601 37.7 27 + 207.2121 96 70 + 217.1916 74.1 54 + 219.2093 120.9 88 + 229.1932 110.1 80 + 230.1945 54.1 39 + 233.2289 43.6 32 + 369.3538 1359.6 999 + 370.3533 112.8 82 + 404.0123 36.1 26 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102616_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102616_CC60.txt new file mode 100644 index 00000000000..073d6b90e06 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102616_CC60.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102616_CC60 +RECORD_TITLE: Cholesteryl Myristate; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1026 +CH$NAME: Cholesteryl Myristate +CH$NAME: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C41H72O2 +CH$EXACT_MASS: 596.5532 +CH$SMILES: CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C +CH$IUPAC: InChI=1S/C41H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h22,31-32,34-38H,7-21,23-30H2,1-6H3/t32-,34+,35+,36-,37+,38+,40+,41-/m1/s1 +CH$LINK: CAS 1989-52-2 +CH$LINK: CHEBI 84304 +CH$LINK: LIPIDMAPS LMST01020004 +CH$LINK: PUBCHEM CID:99486 +CH$LINK: INCHIKEY SJDMTGSQPOFVLR-ZPQCIJQQSA-N +CH$LINK: CHEMSPIDER 89882 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 147-621 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.490 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9653 +MS$FOCUSED_ION: PRECURSOR_M/Z 619.5425 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1755 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0gb9-0091008000-58daf3c7a168c0ec145c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 251.1931 C14H28NaO2+ 1 251.1982 -20 + 369.3581 C27H45+ 2 369.3516 17.69 + 619.5503 C41H72NaO2+ 1 619.5425 12.71 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 251.1931 155.1 999 + 369.3581 33.6 216 + 619.5503 140.5 905 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102619_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102619_2347.txt new file mode 100644 index 00000000000..e68a8343cc7 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102619_2347.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102619_2347 +RECORD_TITLE: Cholesteryl Myristate; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1026 +CH$NAME: Cholesteryl Myristate +CH$NAME: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C41H72O2 +CH$EXACT_MASS: 596.5532 +CH$SMILES: CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C +CH$IUPAC: InChI=1S/C41H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h22,31-32,34-38H,7-21,23-30H2,1-6H3/t32-,34+,35+,36-,37+,38+,40+,41-/m1/s1 +CH$LINK: CAS 1989-52-2 +CH$LINK: CHEBI 84304 +CH$LINK: LIPIDMAPS LMST01020004 +CH$LINK: PUBCHEM CID:99486 +CH$LINK: INCHIKEY SJDMTGSQPOFVLR-ZPQCIJQQSA-N +CH$LINK: CHEMSPIDER 89882 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 93-477 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.803 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9654 +MS$FOCUSED_ION: PRECURSOR_M/Z 619.5425 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1830 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0007-9700000000-ef40568744cbbc074f0d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0701 C7H9+ 1 93.0699 2.52 + 121.1005 C9H13+ 2 121.1012 -5.78 + 147.1183 C11H15+ 1 147.1168 9.84 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 93.0701 220.2 999 + 121.1005 42.2 191 + 147.1183 139.6 633 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102619_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102619_9EE2.txt new file mode 100644 index 00000000000..89ad141ad53 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102619_9EE2.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102619_9EE2 +RECORD_TITLE: Cholesteryl Myristate; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1026 +CH$NAME: Cholesteryl Myristate +CH$NAME: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] tetradecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C41H72O2 +CH$EXACT_MASS: 596.5532 +CH$SMILES: CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C +CH$IUPAC: InChI=1S/C41H72O2/c1-7-8-9-10-11-12-13-14-15-16-17-21-39(42)43-34-26-28-40(5)33(30-34)22-23-35-37-25-24-36(32(4)20-18-19-31(2)3)41(37,6)29-27-38(35)40/h22,31-32,34-38H,7-21,23-30H2,1-6H3/t32-,34+,35+,36-,37+,38+,40+,41-/m1/s1 +CH$LINK: CAS 1989-52-2 +CH$LINK: CHEBI 84304 +CH$LINK: LIPIDMAPS LMST01020004 +CH$LINK: PUBCHEM CID:99486 +CH$LINK: INCHIKEY SJDMTGSQPOFVLR-ZPQCIJQQSA-N +CH$LINK: CHEMSPIDER 89882 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 252-621 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.774 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9651 +MS$FOCUSED_ION: PRECURSOR_M/Z 619.5425 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4619 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014i-0000009000-88931d4fb7a241c11922 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 252.2066 C14H29NaO2+ 2 252.206 2.41 + 619.5406 C41H72NaO2+ 1 619.5425 -3.03 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 252.2066 45 68 + 619.5406 658.2 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102717_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102717_2347.txt new file mode 100644 index 00000000000..d976bb7cf11 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102717_2347.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102717_2347 +RECORD_TITLE: Cholesteryl oleate; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1027 +CH$NAME: Cholesteryl oleate +CH$NAME: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C45H78O2 +CH$EXACT_MASS: 650.6002 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C +CH$IUPAC: InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 +CH$LINK: CAS 303-43-5 +CH$LINK: CHEBI 46898 +CH$LINK: KEGG C14641 +CH$LINK: LIPIDMAPS LMST01020003 +CH$LINK: PUBCHEM CID:5283632 +CH$LINK: INCHIKEY RJECHNNFRHZQKU-RMUVNZEASA-N +CH$LINK: CHEMSPIDER 4446726 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-1118 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.719 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9648 +MS$FOCUSED_ION: PRECURSOR_M/Z 673.5894 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3226 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-056r-9700000000-c3e415a4309d38961a4a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0528 C4H8Na+ 2 79.0518 12.06 + 91.0557 C7H7+ 1 91.0542 15.7 + 107.0848 C8H11+ 2 107.0855 -7.14 + 107.1047 C3H16NaO2+ 2 107.1043 3.76 + 173.1299 C11H18Na+ 2 173.1301 -1.2 + 369.3503 C25H46Na+ 2 369.3492 3.07 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 79.0528 264.2 999 + 91.0557 32 121 + 107.0848 155.6 588 + 107.1047 20.5 77 + 173.1299 76 287 + 369.3503 14 52 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102717_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102717_9EE2.txt new file mode 100644 index 00000000000..be785415284 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102717_9EE2.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102717_9EE2 +RECORD_TITLE: Cholesteryl oleate; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1027 +CH$NAME: Cholesteryl oleate +CH$NAME: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C45H78O2 +CH$EXACT_MASS: 650.6002 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C +CH$IUPAC: InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 +CH$LINK: CAS 303-43-5 +CH$LINK: CHEBI 46898 +CH$LINK: KEGG C14641 +CH$LINK: LIPIDMAPS LMST01020003 +CH$LINK: PUBCHEM CID:5283632 +CH$LINK: INCHIKEY RJECHNNFRHZQKU-RMUVNZEASA-N +CH$LINK: CHEMSPIDER 4446726 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 305-678 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.744 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.965 +MS$FOCUSED_ION: PRECURSOR_M/Z 673.5894 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15068 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-0000009000-5018ae4cef49b2ee0cad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 305.2425 C18H34NaO2+ 2 305.2451 -8.48 + 606.2697 C45H34O2+ 1 606.2553 23.75 + 673.5887 C45H78NaO2+ 1 673.5894 -1.09 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 305.2425 204.7 78 + 606.2697 88.2 33 + 673.5887 2603.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102717_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102717_CC60.txt new file mode 100644 index 00000000000..70a1f04e75a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102717_CC60.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102717_CC60 +RECORD_TITLE: Cholesteryl oleate; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1027 +CH$NAME: Cholesteryl oleate +CH$NAME: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] (Z)-octadec-9-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C45H78O2 +CH$EXACT_MASS: 650.6002 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C +CH$IUPAC: InChI=1S/C45H78O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25-43(46)47-38-30-32-44(5)37(34-38)26-27-39-41-29-28-40(36(4)24-22-23-35(2)3)45(41,6)33-31-42(39)44/h14-15,26,35-36,38-42H,7-13,16-25,27-34H2,1-6H3/b15-14-/t36-,38+,39+,40-,41+,42+,44+,45-/m1/s1 +CH$LINK: CAS 303-43-5 +CH$LINK: CHEBI 46898 +CH$LINK: KEGG C14641 +CH$LINK: LIPIDMAPS LMST01020003 +CH$LINK: PUBCHEM CID:5283632 +CH$LINK: INCHIKEY RJECHNNFRHZQKU-RMUVNZEASA-N +CH$LINK: CHEMSPIDER 4446726 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 189-675 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.749 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.965 +MS$FOCUSED_ION: PRECURSOR_M/Z 673.5894 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8556 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-0103009000-53282c3ce800c5e1bd24 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 189.1652 C14H21+ 2 189.1638 7.61 + 305.2441 C18H34NaO2+ 2 305.2451 -3.37 + 369.3556 C27H45+ 2 369.3516 10.95 + 408.1601 C31H20O+ 1 408.1509 22.66 + 673.5881 C45H78NaO2+ 1 673.5894 -1.96 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 189.1652 134 122 + 305.2441 291.3 265 + 369.3556 191.8 175 + 408.1601 50.4 45 + 673.5881 1094.8 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102816_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102816_2347.txt new file mode 100644 index 00000000000..4f6ba9a1e51 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102816_2347.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102816_2347 +RECORD_TITLE: Cholesteryl palmitate; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1028 +CH$NAME: Cholesteryl palmitate +CH$NAME: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C43H76O2 +CH$EXACT_MASS: 624.5845 +CH$SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)CCCC(C)C +CH$IUPAC: InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1 +CH$LINK: CAS 601-34-3 +CH$LINK: CHEBI 3663 +CH$LINK: KEGG C11251 +CH$LINK: LIPIDMAPS LMST01020005 +CH$LINK: PUBCHEM CID:246520 +CH$LINK: INCHIKEY BBJQPKLGPMQWBU-JADYGXMDSA-N +CH$LINK: CHEMSPIDER 215725 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 95-649 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.519 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.965 +MS$FOCUSED_ION: PRECURSOR_M/Z 647.5738 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27293 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0966010000-433790102c9e6e959156 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0851 C7H11+ 2 95.0855 -4.11 + 105.0688 C8H9+ 2 105.0699 -10.16 + 119.0833 C7H12Na+ 2 119.0831 1.27 + 133.1013 C10H13+ 2 133.1012 0.87 + 147.1165 C11H15+ 2 147.1168 -2.46 + 161.1315 C12H17+ 2 161.1325 -6.15 + 178.0966 C9H15NaO2+ 2 178.0964 0.75 + 189.1643 C14H21+ 2 189.1638 2.84 + 235.0537 C19H7+ 2 235.0542 -2.39 + 291.1155 C21H16Na+ 2 291.1144 3.64 + 292.1162 C21H17Na+ 1 292.1222 -20.86 + 292.3719 C19H48O+ 2 292.37 6.5 + 347.1767 C25H24Na+ 2 347.177 -0.89 + 368.1518 C27H21Na+ 2 368.1535 -4.82 + 384.0191 C27H5NaO2+ 2 384.0182 2.28 + 385.2258 C27H29O2+ 1 385.2162 24.89 + 423.2121 C33H27+ 2 423.2107 3.34 + 442.0311 C33H7NaO+ 2 442.0389 -17.77 + 442.3529 C31H47Na+ 2 442.357 -9.27 + 535.3248 C39H44Na+ 2 535.3335 -16.27 + 536.331 C39H45Na+ 2 536.3413 -19.38 + 591.3891 C43H52Na+ 1 591.3961 -11.82 + 592.39 C43H53Na+ 1 592.4039 -23.47 + 647.5691 C43H76NaO2+ 1 647.5738 -7.18 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 95.0851 112.2 82 + 105.0688 132.6 97 + 119.0833 59.6 43 + 133.1013 253.4 185 + 147.1165 1363.6 999 + 161.1315 134.7 98 + 178.0966 77.1 56 + 189.1643 295.8 216 + 235.0537 531.6 389 + 291.1155 885 648 + 292.1162 115 84 + 292.3719 49.8 36 + 347.1767 1204.7 882 + 368.1518 57.2 41 + 384.0191 72 52 + 385.2258 289.1 211 + 423.2121 30 22 + 442.0311 48.4 35 + 442.3529 61.7 45 + 535.3248 24 17 + 536.331 32.3 23 + 591.3891 166.1 121 + 592.39 37.9 27 + 647.5691 91.2 66 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102818_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102818_9EE2.txt new file mode 100644 index 00000000000..8d3139a032b --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102818_9EE2.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102818_9EE2 +RECORD_TITLE: Cholesteryl palmitate; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1028 +CH$NAME: Cholesteryl palmitate +CH$NAME: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C43H76O2 +CH$EXACT_MASS: 624.5845 +CH$SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)CCCC(C)C +CH$IUPAC: InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1 +CH$LINK: CAS 601-34-3 +CH$LINK: CHEBI 3663 +CH$LINK: KEGG C11251 +CH$LINK: LIPIDMAPS LMST01020005 +CH$LINK: PUBCHEM CID:246520 +CH$LINK: INCHIKEY BBJQPKLGPMQWBU-JADYGXMDSA-N +CH$LINK: CHEMSPIDER 215725 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 279-650 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.778 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9652 +MS$FOCUSED_ION: PRECURSOR_M/Z 647.5738 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15463 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0031009000-7dd0e534bf1c3a2068ba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 279.2256 C16H32NaO2+ 2 279.2295 -13.78 + 347.1713 C25H24Na+ 2 347.177 -16.59 + 647.5743 C43H76NaO2+ 1 647.5738 0.81 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 279.2256 167.3 340 + 347.1713 73.7 149 + 647.5743 491.2 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102819_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102819_CC60.txt new file mode 100644 index 00000000000..d227ca5d3c7 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N102819_CC60.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N102819_CC60 +RECORD_TITLE: Cholesteryl palmitate; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1028 +CH$NAME: Cholesteryl palmitate +CH$NAME: [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C43H76O2 +CH$EXACT_MASS: 624.5845 +CH$SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OC(=O)CCCCCCCCCCCCCCC)[C@H](C)CCCC(C)C +CH$IUPAC: InChI=1S/C43H76O2/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-23-41(44)45-36-28-30-42(5)35(32-36)24-25-37-39-27-26-38(34(4)22-20-21-33(2)3)43(39,6)31-29-40(37)42/h24,33-34,36-40H,7-23,25-32H2,1-6H3/t34-,36+,37+,38-,39+,40+,42+,43-/m1/s1 +CH$LINK: CAS 601-34-3 +CH$LINK: CHEBI 3663 +CH$LINK: KEGG C11251 +CH$LINK: LIPIDMAPS LMST01020005 +CH$LINK: PUBCHEM CID:246520 +CH$LINK: INCHIKEY BBJQPKLGPMQWBU-JADYGXMDSA-N +CH$LINK: CHEMSPIDER 215725 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 181-649 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.886 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9652 +MS$FOCUSED_ION: PRECURSOR_M/Z 647.5738 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8339 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-002n-0090103000-ddc540d3bd9e2096c986 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 235.0485 C17H8Na+ 2 235.0518 -14.19 + 279.2286 C16H32NaO2+ 2 279.2295 -3.1 + 291.1148 C21H16Na+ 2 291.1144 1.29 + 347.1694 C25H24Na+ 1 347.177 -21.81 + 441.2859 C31H37O2+ 2 441.2788 16.13 + 647.5771 C43H76NaO2+ 1 647.5738 5.12 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 235.0485 166.7 830 + 279.2286 200.4 999 + 291.1148 135.5 675 + 347.1694 45.2 225 + 441.2859 99.8 497 + 647.5771 196.5 979 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103007_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103007_EF88.txt new file mode 100644 index 00000000000..70e5dbaac02 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103007_EF88.txt @@ -0,0 +1,305 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103007_EF88 +RECORD_TITLE: Coenzyme Q10; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1030 +CH$NAME: Coenzyme Q10 +CH$NAME: 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C59H90O4 +CH$EXACT_MASS: 862.6839 +CH$SMILES: CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C +CH$IUPAC: InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ +CH$LINK: CAS 303-98-0 +CH$LINK: CHEBI 46245 +CH$LINK: KEGG C11378 +CH$LINK: LIPIDMAPS LMPR02010001 +CH$LINK: PUBCHEM CID:5281915 +CH$LINK: INCHIKEY ACTIUHUUMQJHFO-UPTCCGCDSA-N +CH$LINK: CHEMSPIDER 4445197 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-1272 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.325 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 647.4601 +MS$FOCUSED_ION: PRECURSOR_M/Z 863.6912 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 86970 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-1921100020-f7cdd5aa78cd7f3cf4a1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0704 C6H9+ 1 81.0699 6.06 + 83.0852 C6H11+ 1 83.0855 -3.9 + 93.0696 C7H9+ 1 93.0699 -3.02 + 95.0852 C7H11+ 1 95.0855 -3.94 + 97.1 C7H13+ 1 97.1012 -12.3 + 109.0665 C7H9O+ 1 109.0648 16.02 + 109.1021 C8H13+ 1 109.1012 8.69 + 111.1169 C8H15+ 1 111.1168 0.57 + 121.1007 C9H13+ 1 121.1012 -4.07 + 123.1162 C9H15+ 1 123.1168 -5.12 + 133.099 C10H13+ 1 133.1012 -16.51 + 135.1169 C10H15+ 1 135.1168 0.81 + 137.1321 C10H17+ 1 137.1325 -3.03 + 149.1322 C11H17+ 1 149.1325 -1.92 + 151.149 C11H19+ 1 151.1481 5.84 + 159.1192 C12H15+ 1 159.1168 14.91 + 161.1316 C12H17+ 1 161.1325 -5.4 + 163.1477 C12H19+ 1 163.1481 -2.59 + 173.1352 C13H17+ 1 173.1325 16.01 + 175.1498 C13H19+ 1 175.1481 9.41 + 175.656 C2H87O4+ 1 175.6599 -21.85 + 179.2957 C9H39O2+ 1 179.2945 6.87 + 181.0864 C10H13O3+ 1 181.0859 2.42 + 182.0573 C9H10O4+ 1 182.0574 -0.59 + 187.1468 C14H19+ 1 187.1481 -7.17 + 189.1654 C14H21+ 1 189.1638 8.53 + 191.0684 C11H11O3+ 1 191.0703 -9.84 + 191.1063 C12H15O2+ 1 191.1067 -2.02 + 191.1782 C14H23+ 1 191.1794 -6.65 + 197.0805 C10H13O4+ 1 197.0808 -1.77 + 203.1806 C15H23+ 1 203.1794 5.55 + 205.0859 C12H13O3+ 1 205.0859 0.09 + 211.0945 C11H15O4+ 1 211.0965 -9.18 + 213.1597 C16H21+ 1 213.1638 -19.11 + 213.5023 C11H65O+ 1 213.503 -3.33 + 217.1975 C16H25+ 1 217.1951 11.22 + 223.0972 C12H15O4+ 1 223.0965 3.4 + 227.1797 C17H23+ 1 227.1794 1.31 + 230.1988 C17H26+ 1 230.2029 -17.91 + 231.099 C14H15O3+ 1 231.1016 -10.96 + 231.3816 C11H51O3+ 1 231.3833 -7.12 + 233.1179 C14H17O3+ 1 233.1172 3.02 + 235.097 C13H15O4+ 1 235.0965 2.14 + 237.1121 C13H17O4+ 1 237.1121 -0.09 + 249.1076 C14H17O4+ 1 249.1121 -18.24 + 257.1178 C16H17O3+ 1 257.1172 2.16 + 257.2246 C19H29+ 1 257.2264 -7.09 + 259.2408 C19H31+ 1 259.242 -4.78 + 261.1131 C15H17O4+ 1 261.1121 3.54 + 271.241 C20H31+ 1 271.242 -3.9 + 285.2565 C21H33+ 1 285.2577 -4.23 + 286.264 C21H34+ 1 286.2655 -5.3 + 295.2367 C22H31+ 1 295.242 -18.15 + 297.258 C22H33+ 1 297.2577 1.08 + 299.2706 C22H35+ 1 299.2733 -9.19 + 301.1389 C18H21O4+ 1 301.1434 -14.99 + 311.1586 C20H23O3+ 1 311.1642 -17.8 + 311.2719 C23H35+ 1 311.2733 -4.44 + 313.2835 C23H37+ 1 313.289 -17.38 + 317.182 C19H25O4+ 1 317.1747 22.81 + 323.2015 C22H27O2+ 1 323.2006 3.04 + 325.2822 C24H37+ 1 325.289 -20.87 + 327.2309 C22H31O2+ 1 327.2319 -2.84 + 329.1705 C20H25O4+ 1 329.1747 -12.74 + 341.2074 C22H29O3+ 1 341.2111 -10.89 + 345.2067 C21H29O4+ 1 345.206 1.97 + 367.3314 C27H43+ 1 367.3359 -12.38 + 371.2214 C23H31O4+ 1 371.2217 -0.72 + 373.241 C23H33O4+ 1 373.2373 9.73 + 386.2451 C24H34O4+ 1 386.2452 -0.07 + 393.3411 C25H45O3+ 1 393.3363 12.03 + 395.2658 C30H35+ 2 395.2733 -18.94 + 396.3726 C29H48+ 1 396.3751 -6.11 + 405.4336 C25H57O3+ 1 405.4302 8.28 + 407.359 C26H47O3+ 2 407.352 17.34 + 410.3839 C30H50+ 2 410.3907 -16.53 + 411.2595 C26H35O4+ 2 411.253 15.92 + 413.2641 C26H37O4+ 1 413.2686 -11.03 + 421.2638 C28H37O3+ 1 421.2737 -23.6 + 427.282 C27H39O4+ 1 427.2843 -5.27 + 433.3771 C32H49+ 2 433.3829 -13.32 + 435.2895 C29H39O3+ 1 435.2894 0.26 + 449.4146 C33H53+ 1 449.4142 1.01 + 451.3206 C30H43O3+ 1 451.3207 -0.11 + 461.4208 C34H53+ 1 461.4142 14.29 + 463.4281 C34H55+ 1 463.4298 -3.65 + 479.3104 C31H43O4+ 1 479.3156 -10.87 + 481.3243 C31H45O4+ 1 481.3312 -14.43 + 483.3367 C31H47O4+ 2 483.3469 -21.06 + 486.3512 C34H46O2+ 1 486.3492 4.07 + 505.325 C33H45O4+ 1 505.3312 -12.28 + 511.3735 C33H51O4+ 1 511.3782 -9.22 + 515.4565 C38H59+ 2 515.4611 -8.94 + 517.3662 C35H49O3+ 1 517.3676 -2.79 + 517.485 C35H65O2+ 1 517.4979 -24.96 + 533.5025 C39H65+ 2 533.5081 -10.42 + 549.3921 C36H53O4+ 1 549.3938 -3.24 + 557.5005 C41H65+ 2 557.5081 -13.5 + 561.3891 C37H53O4+ 1 561.3938 -8.53 + 579.4447 C38H59O4+ 2 579.4408 6.78 + 585.533 C43H69+ 2 585.5394 -10.94 + 586.5341 C39H70O3+ 2 586.5319 3.68 + 599.5546 C44H71+ 2 599.555 -0.74 + 611.5578 C45H71+ 1 611.555 4.6 + 615.3362 C45H43O2+ 2 615.3258 16.96 + 617.4581 C41H61O4+ 2 617.4564 2.7 + 624.4071 C42H56O4+ 2 624.4173 -16.4 + 629.4542 C42H61O4+ 1 629.4564 -3.5 + 646.4848 C46H62O2+ 2 646.4744 16.02 + 647.503 C43H67O4+ 2 647.5034 -0.64 + 653.6001 C48H77+ 2 653.602 -2.81 + 655.104 C48H15O4+ 2 655.0965 11.51 + 657.5043 C48H65O+ 1 657.503 2.01 + 667.5152 C46H67O3+ 2 667.5085 10.05 + 667.6147 C49H79+ 2 667.6176 -4.37 + 668.6316 C49H80+ 2 668.6255 9.26 + 698.5602 C48H74O3+ 1 698.5632 -4.34 + 699.516 C50H67O2+ 1 699.5136 3.45 + 735.5685 C51H75O3+ 2 735.5711 -3.5 + 765.5739 C52H77O4+ 2 765.5816 -10.16 + 781.6116 C53H81O4+ 2 781.6129 -1.77 + 813.6533 C58H85O2+ 1 813.6544 -1.37 + 817.6737 C58H89O2+ 1 817.6857 -14.73 + 831.6754 C58H87O3+ 1 831.665 12.58 + 835.6435 C57H87O4+ 1 835.6599 -19.66 + 835.6883 C58H91O3+ 1 835.6963 -9.56 + 845.6856 C59H89O3+ 1 845.6806 5.9 + 863.6906 C59H91O4+ 1 863.6912 -0.67 +PK$NUM_PEAK: 128 +PK$PEAK: m/z int. rel.int. + 81.0704 229.8 31 + 83.0852 51.3 7 + 93.0696 100.1 13 + 95.0852 923.3 126 + 97.1 64.4 8 + 109.0665 149.1 20 + 109.1021 123.5 16 + 111.1169 98.7 13 + 121.1007 206.4 28 + 123.1162 138.2 18 + 133.099 74.1 10 + 135.1169 535.1 73 + 137.1321 51 7 + 149.1322 530.1 72 + 151.149 60 8 + 159.1192 190.9 26 + 161.1316 255.6 35 + 163.1477 273.9 37 + 173.1352 163 22 + 175.1498 259.1 35 + 175.656 39 5 + 179.2957 41.4 5 + 181.0864 206.3 28 + 182.0573 93.5 12 + 187.1468 101.5 13 + 189.1654 263 36 + 191.0684 30.7 4 + 191.1063 54.2 7 + 191.1782 82.2 11 + 197.0805 7274.5 999 + 203.1806 155.2 21 + 205.0859 124.9 17 + 211.0945 273.5 37 + 213.1597 117.1 16 + 213.5023 22.9 3 + 217.1975 30 4 + 223.0972 128.2 17 + 227.1797 86.4 11 + 230.1988 61 8 + 231.099 81.8 11 + 231.3816 53.7 7 + 233.1179 142.1 19 + 235.097 89.8 12 + 237.1121 197.4 27 + 249.1076 20.7 2 + 257.1178 97 13 + 257.2246 309.8 42 + 259.2408 107.6 14 + 261.1131 67.6 9 + 271.241 177.3 24 + 285.2565 138.8 19 + 286.264 111.7 15 + 295.2367 74 10 + 297.258 94.8 13 + 299.2706 143.1 19 + 301.1389 60.3 8 + 311.1586 42.7 5 + 311.2719 60.8 8 + 313.2835 75.6 10 + 317.182 122.3 16 + 323.2015 33 4 + 325.2822 143.8 19 + 327.2309 91.4 12 + 329.1705 104.6 14 + 341.2074 116.7 16 + 345.2067 132.4 18 + 367.3314 142.7 19 + 371.2214 129.9 17 + 373.241 27.8 3 + 386.2451 80 10 + 393.3411 120.6 16 + 395.2658 74 10 + 396.3726 40.8 5 + 405.4336 119.1 16 + 407.359 23.2 3 + 410.3839 84.3 11 + 411.2595 98.4 13 + 413.2641 176.1 24 + 421.2638 75.1 10 + 427.282 67.2 9 + 433.3771 47.2 6 + 435.2895 50.1 6 + 449.4146 30.5 4 + 451.3206 114.7 15 + 461.4208 19.3 2 + 463.4281 26.7 3 + 479.3104 73.2 10 + 481.3243 101.9 13 + 483.3367 67.4 9 + 486.3512 101.9 13 + 505.325 66 9 + 511.3735 49.6 6 + 515.4565 41 5 + 517.3662 34.4 4 + 517.485 93.1 12 + 533.5025 22.5 3 + 549.3921 23.3 3 + 557.5005 64 8 + 561.3891 209.9 28 + 579.4447 85.2 11 + 585.533 64.8 8 + 586.5341 34.2 4 + 599.5546 34 4 + 611.5578 61.4 8 + 615.3362 40.5 5 + 617.4581 33.3 4 + 624.4071 74.4 10 + 629.4542 124.3 17 + 646.4848 30.5 4 + 647.503 85.4 11 + 653.6001 111.5 15 + 655.104 36.4 4 + 657.5043 18 2 + 667.5152 101.1 13 + 667.6147 315.3 43 + 668.6316 32.2 4 + 698.5602 52 7 + 699.516 52 7 + 735.5685 162.7 22 + 765.5739 39.2 5 + 781.6116 51.4 7 + 813.6533 46.4 6 + 817.6737 69 9 + 831.6754 202.1 27 + 835.6435 104.6 14 + 835.6883 56.3 7 + 845.6856 146.2 20 + 863.6906 2743.3 376 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103007_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103007_F638.txt new file mode 100644 index 00000000000..a012f30a3d9 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103007_F638.txt @@ -0,0 +1,251 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103007_F638 +RECORD_TITLE: Coenzyme Q10; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1030 +CH$NAME: Coenzyme Q10 +CH$NAME: 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C59H90O4 +CH$EXACT_MASS: 862.6839 +CH$SMILES: CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C +CH$IUPAC: InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ +CH$LINK: CAS 303-98-0 +CH$LINK: CHEBI 46245 +CH$LINK: KEGG C11378 +CH$LINK: LIPIDMAPS LMPR02010001 +CH$LINK: PUBCHEM CID:5281915 +CH$LINK: INCHIKEY ACTIUHUUMQJHFO-UPTCCGCDSA-N +CH$LINK: CHEMSPIDER 4445197 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-1300 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.325 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 647.4607 +MS$FOCUSED_ION: PRECURSOR_M/Z 863.6912 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 92207 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03dj-0911101070-5c4ccdd7134e19bbdf96 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0714 C6H9+ 1 81.0699 18.53 + 95.0852 C7H11+ 1 95.0855 -3.76 + 107.0863 C8H11+ 1 107.0855 7.63 + 109.1023 C8H13+ 1 109.1012 10.18 + 123.1162 C9H15+ 1 123.1168 -5.27 + 135.1172 C10H15+ 1 135.1168 2.81 + 137.1329 C10H17+ 1 137.1325 2.77 + 145.1 C11H13+ 1 145.1012 -8.13 + 147.1157 C11H15+ 1 147.1168 -7.62 + 149.1328 C11H17+ 1 149.1325 1.93 + 163.15 C12H19+ 1 163.1481 11.58 + 165.1643 C12H21+ 1 165.1638 3.2 + 181.0872 C10H13O3+ 1 181.0859 6.84 + 187.1491 C14H19+ 1 187.1481 4.94 + 191.1756 C14H23+ 1 191.1794 -20.12 + 197.0815 C10H13O4+ 1 197.0808 3.33 + 198.0846 C10H14O4+ 1 198.0887 -20.27 + 203.1783 C15H23+ 1 203.1794 -5.63 + 211.096 C11H15O4+ 1 211.0965 -2.37 + 215.1765 C16H23+ 1 215.1794 -13.78 + 217.1911 C16H25+ 1 217.1951 -18.29 + 218.1994 C16H26+ 1 218.2029 -16 + 231.2082 C17H27+ 1 231.2107 -10.79 + 235.0931 C13H15O4+ 1 235.0965 -14.54 + 237.112 C13H17O4+ 1 237.1121 -0.43 + 247.2415 C18H31+ 1 247.242 -2.05 + 251.1235 C14H19O4+ 1 251.1278 -16.96 + 259.2393 C19H31+ 1 259.242 -10.59 + 273.3781 C16H49O2+ 1 273.3727 19.56 + 275.1249 C16H19O4+ 1 275.1278 -10.61 + 285.2618 C21H33+ 1 285.2577 14.41 + 293.1712 C17H25O4+ 1 293.1747 -12.21 + 298.2606 C22H34+ 1 298.2655 -16.41 + 299.268 C22H35+ 1 299.2733 -17.77 + 301.18 C19H25O3+ 1 301.1798 0.54 + 301.2847 C22H37+ 1 301.289 -14.3 + 304.1643 C18H24O4+ 1 304.1669 -8.74 + 313.2874 C23H37+ 1 313.289 -4.98 + 327.3037 C24H39+ 1 327.3046 -2.8 + 333.2096 C20H29O4+ 1 333.206 10.7 + 337.2815 C25H37+ 2 337.289 -22.18 + 341.2158 C22H29O3+ 1 341.2111 13.74 + 353.3144 C26H41+ 1 353.3203 -16.7 + 367.2317 C24H31O3+ 1 367.2268 13.43 + 367.3328 C27H43+ 1 367.3359 -8.46 + 369.2043 C23H29O4+ 1 369.206 -4.64 + 371.2273 C23H31O4+ 1 371.2217 15.01 + 381.2421 C25H33O3+ 1 381.2424 -0.73 + 395.3719 C29H47+ 1 395.3672 11.71 + 409.2717 C27H37O3+ 1 409.2737 -4.99 + 409.3839 C30H49+ 1 409.3829 2.47 + 419.2965 C29H39O2+ 1 419.2945 4.77 + 421.3836 C31H49+ 1 421.3829 1.63 + 423.4058 C31H51+ 1 423.3985 17.29 + 427.275 C27H39O4+ 1 427.2843 -21.79 + 428.2777 C30H36O2+ 1 428.271 15.74 + 429.3521 C32H45+ 1 429.3516 1.17 + 439.2781 C28H39O4+ 1 439.2843 -14.1 + 441.2943 C28H41O4+ 1 441.2999 -12.83 + 450.426 C33H54+ 1 450.422 8.83 + 453.3077 C33H41O+ 2 453.3152 -16.48 + 461.4109 C34H53+ 1 461.4142 -7.01 + 490.3365 C33H46O3+ 1 490.3441 -15.61 + 509.3537 C33H49O4+ 2 509.3625 -17.37 + 511.372 C33H51O4+ 1 511.3782 -12.19 + 517.4786 C38H61+ 1 517.4768 3.52 + 521.3616 C34H49O4+ 1 521.3625 -1.79 + 531.4865 C39H63+ 2 531.4924 -11.19 + 553.4183 C36H57O4+ 1 553.4251 -12.37 + 555.4925 C41H63+ 1 555.4924 0.14 + 571.5223 C42H67+ 2 571.5237 -2.5 + 573.3966 C38H53O4+ 2 573.3938 4.89 + 577.4305 C38H57O4+ 2 577.4251 9.34 + 591.4374 C39H59O4+ 1 591.4408 -5.74 + 599.5601 C44H71+ 1 599.555 8.49 + 603.4434 C40H59O4+ 2 603.4408 4.41 + 611.5525 C45H71+ 2 611.555 -4.12 + 614.5706 C41H74O3+ 2 614.5632 12 + 615.4746 C42H63O3+ 1 615.4772 -4.14 + 627.4805 C43H63O3+ 2 627.4772 5.31 + 633.4887 C42H65O4+ 2 633.4877 1.52 + 639.4702 C44H63O3+ 2 639.4772 -10.91 + 643.4655 C43H63O4+ 2 643.4721 -10.2 + 647.4953 C43H67O4+ 2 647.5034 -12.47 + 665.6007 C49H77+ 2 665.602 -1.96 + 667.6158 C49H79+ 2 667.6176 -2.76 + 671.4984 C45H67O4+ 2 671.5034 -7.48 + 680.6181 C50H80+ 2 680.6255 -10.84 + 686.5081 C49H66O2+ 1 686.5057 3.51 + 713.5453 C48H73O4+ 2 713.5503 -7.09 + 781.6102 C53H81O4+ 3 781.6129 -3.52 + 793.6044 C54H81O4+ 2 793.6129 -10.81 + 796.6344 C54H84O4+ 3 796.6364 -2.48 + 807.6342 C55H83O4+ 2 807.6286 6.91 + 813.6552 C58H85O2+ 1 813.6544 0.95 + 822.6381 C59H82O2+ 2 822.6309 8.68 + 831.6529 C58H87O3+ 1 831.665 -14.5 + 832.6801 C58H88O3+ 1 832.6728 8.78 + 845.6771 C59H89O3+ 1 845.6806 -4.14 + 846.6882 C59H90O3+ 1 846.6884 -0.26 + 863.6908 C59H91O4+ 1 863.6912 -0.5 +PK$NUM_PEAK: 101 +PK$PEAK: m/z int. rel.int. + 81.0714 245.7 39 + 95.0852 279.2 45 + 107.0863 52.5 8 + 109.1023 345.1 55 + 123.1162 250.6 40 + 135.1172 67.2 10 + 137.1329 118 19 + 145.1 27.5 4 + 147.1157 39 6 + 149.1328 548.7 88 + 163.15 247.8 40 + 165.1643 73.9 11 + 181.0872 54.3 8 + 187.1491 72.2 11 + 191.1756 102.3 16 + 197.0815 5815.7 940 + 198.0846 229.1 37 + 203.1783 173.4 28 + 211.096 127.3 20 + 215.1765 66.4 10 + 217.1911 89.9 14 + 218.1994 54.2 8 + 231.2082 54.1 8 + 235.0931 54.7 8 + 237.112 195 31 + 247.2415 215.3 34 + 251.1235 25.8 4 + 259.2393 48 7 + 273.3781 36.4 5 + 275.1249 43.8 7 + 285.2618 92.8 15 + 293.1712 83.3 13 + 298.2606 91 14 + 299.268 67.5 10 + 301.18 75.5 12 + 301.2847 60.4 9 + 304.1643 61.1 9 + 313.2874 136.1 22 + 327.3037 224.5 36 + 333.2096 192.9 31 + 337.2815 58.6 9 + 341.2158 108.6 17 + 353.3144 81.8 13 + 367.2317 36.5 5 + 367.3328 104 16 + 369.2043 31 5 + 371.2273 204.5 33 + 381.2421 60.5 9 + 395.3719 56.3 9 + 409.2717 119 19 + 409.3839 311.4 50 + 419.2965 35.5 5 + 421.3836 192.6 31 + 423.4058 65.2 10 + 427.275 76.1 12 + 428.2777 35.8 5 + 429.3521 68.7 11 + 439.2781 93.5 15 + 441.2943 23.5 3 + 450.426 128 20 + 453.3077 94.6 15 + 461.4109 103.5 16 + 490.3365 150.4 24 + 509.3537 73.3 11 + 511.372 111.2 17 + 517.4786 95.3 15 + 521.3616 89.4 14 + 531.4865 24.2 3 + 553.4183 121.6 19 + 555.4925 122.2 19 + 571.5223 36.7 5 + 573.3966 54.6 8 + 577.4305 28.4 4 + 591.4374 69 11 + 599.5601 60.6 9 + 603.4434 107 17 + 611.5525 100.9 16 + 614.5706 82.9 13 + 615.4746 80.2 12 + 627.4805 73.4 11 + 633.4887 55 8 + 639.4702 91.7 14 + 643.4655 57.1 9 + 647.4953 70.6 11 + 665.6007 90.3 14 + 667.6158 313.1 50 + 671.4984 89.1 14 + 680.6181 70.7 11 + 686.5081 22.5 3 + 713.5453 128.8 20 + 781.6102 216.6 35 + 793.6044 45.9 7 + 796.6344 33.9 5 + 807.6342 104.8 16 + 813.6552 30.2 4 + 822.6381 148.7 24 + 831.6529 111.7 18 + 832.6801 113.6 18 + 845.6771 234.1 37 + 846.6882 62.8 10 + 863.6908 6176.3 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103007_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103007_FB57.txt new file mode 100644 index 00000000000..12f63eefb91 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103007_FB57.txt @@ -0,0 +1,311 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103007_FB57 +RECORD_TITLE: Coenzyme Q10; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1030 +CH$NAME: Coenzyme Q10 +CH$NAME: 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C59H90O4 +CH$EXACT_MASS: 862.6839 +CH$SMILES: CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C +CH$IUPAC: InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ +CH$LINK: CAS 303-98-0 +CH$LINK: CHEBI 46245 +CH$LINK: KEGG C11378 +CH$LINK: LIPIDMAPS LMPR02010001 +CH$LINK: PUBCHEM CID:5281915 +CH$LINK: INCHIKEY ACTIUHUUMQJHFO-UPTCCGCDSA-N +CH$LINK: CHEMSPIDER 4445197 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1314 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.327 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 647.4605 +MS$FOCUSED_ION: PRECURSOR_M/Z 863.6912 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 99653 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-1930000000-f94791328ec9e5b342e4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0379 C6H5+ 1 77.0386 -9.04 + 81.0707 C6H9+ 1 81.0699 9.64 + 83.0491 C5H7O+ 1 83.0491 -0.2 + 83.0836 C6H11+ 1 83.0855 -23.6 + 85.1 C6H13+ 1 85.1012 -13.65 + 91.04 C3H7O3+ 1 91.039 11.31 + 93.0696 C7H9+ 1 93.0699 -3.13 + 95.048 C6H7O+ 1 95.0491 -12.29 + 95.0846 C7H11+ 1 95.0855 -10.17 + 107.0862 C8H11+ 1 107.0855 6.63 + 109.1005 C8H13+ 1 109.1012 -6.11 + 111.043 C6H7O2+ 1 111.0441 -9.46 + 111.1165 C8H15+ 1 111.1168 -3.38 + 119.0849 C9H11+ 1 119.0855 -4.92 + 121.0996 C9H13+ 1 121.1012 -13.39 + 123.1163 C9H15+ 1 123.1168 -4.58 + 131.0859 C10H11+ 1 131.0855 3.21 + 133.1027 C10H13+ 1 133.1012 11.37 + 135.1163 C10H15+ 1 135.1168 -4.25 + 137.1307 C10H17+ 1 137.1325 -12.74 + 147.1155 C11H15+ 1 147.1168 -9.35 + 149.1317 C11H17+ 1 149.1325 -5.12 + 154.0629 C8H10O3+ 1 154.0624 2.75 + 154.2111 C5H30O4+ 1 154.2139 -17.91 + 159.1167 C12H15+ 1 159.1168 -0.99 + 161.1314 C12H17+ 1 161.1325 -6.95 + 163.148 C12H19+ 1 163.1481 -1.04 + 167.0314 C8H7O4+ 1 167.0339 -14.99 + 167.0694 C9H11O3+ 1 167.0703 -5.2 + 171.0661 C8H11O4+ 1 171.0652 5.22 + 173.1311 C13H17+ 1 173.1325 -7.92 + 175.1479 C13H19+ 1 175.1481 -1.4 + 177.1639 C13H21+ 1 177.1638 0.91 + 181.0853 C10H13O3+ 1 181.0859 -3.47 + 185.0945 C13H13O+ 1 185.0961 -8.44 + 185.1194 C10H17O3+ 1 185.1172 11.89 + 187.0772 C12H11O2+ 1 187.0754 9.9 + 187.1466 C14H19+ 1 187.1481 -8.02 + 188.1153 C13H16O+ 1 188.1196 -22.85 + 189.1611 C14H21+ 1 189.1638 -14.28 + 191.071 C11H11O3+ 1 191.0703 3.66 + 191.1091 C12H15O2+ 1 191.1067 12.55 + 191.1759 C14H23+ 1 191.1794 -18.52 + 195.0636 C10H11O4+ 1 195.0652 -7.87 + 195.1019 C11H15O3+ 1 195.1016 1.89 + 197.0801 C10H13O4+ 1 197.0808 -3.75 + 201.088 C13H13O2+ 1 201.091 -14.75 + 201.1641 C15H21+ 1 201.1638 1.51 + 203.1055 C13H15O2+ 1 203.1067 -5.48 + 203.1806 C15H23+ 1 203.1794 5.68 + 205.0865 C12H13O3+ 1 205.0859 2.69 + 207.0633 C11H11O4+ 1 207.0652 -9.31 + 215.1791 C16H23+ 1 215.1794 -1.38 + 216.3734 C14H48+ 1 216.3751 -7.84 + 217.0864 C13H13O3+ 1 217.0859 2.4 + 217.193 C16H25+ 1 217.1951 -9.5 + 221.0789 C12H13O4+ 1 221.0808 -8.96 + 221.1205 C13H17O3+ 1 221.1172 14.68 + 225.163 C17H21+ 1 225.1638 -3.52 + 226.1319 C16H18O+ 1 226.1352 -14.72 + 229.1937 C17H25+ 1 229.1951 -5.8 + 231.1022 C14H15O3+ 1 231.1016 2.51 + 231.2112 C17H27+ 1 231.2107 2.23 + 233.1148 C14H17O3+ 1 233.1172 -10.42 + 235.114 C17H15O+ 1 235.1117 9.61 + 237.1107 C13H17O4+ 1 237.1121 -6.16 + 239.1785 C18H23+ 1 239.1794 -3.71 + 240.1123 C16H16O2+ 1 240.1145 -9.13 + 240.1315 C13H20O4+ 1 240.1356 -17.17 + 248.2473 C18H32+ 1 248.2499 -10.32 + 249.1135 C14H17O4+ 1 249.1121 5.64 + 251.1327 C14H19O4+ 1 251.1278 19.71 + 251.1805 C19H23+ 1 251.1794 4.46 + 253.1206 C17H17O2+ 1 253.1223 -6.58 + 257.2243 C19H29+ 1 257.2264 -8.24 + 259.1305 C16H19O3+ 1 259.1329 -9.21 + 259.2402 C19H31+ 1 259.242 -7.19 + 263.1248 C15H19O4+ 1 263.1278 -11.2 + 263.1788 C20H23+ 1 263.1794 -2.57 + 264.1308 C15H20O4+ 1 264.1356 -18.36 + 267.1402 C18H19O2+ 1 267.138 8.38 + 271.1669 C18H23O2+ 1 271.1693 -8.72 + 271.2379 C20H31+ 1 271.242 -15.18 + 273.2575 C20H33+ 1 273.2577 -0.82 + 275.2684 C20H35+ 1 275.2733 -17.79 + 277.1421 C16H21O4+ 1 277.1434 -4.98 + 283.2371 C21H31+ 1 283.242 -17.24 + 285.1505 C18H21O3+ 1 285.1485 6.78 + 285.2567 C21H33+ 1 285.2577 -3.29 + 286.1543 C18H22O3+ 1 286.1563 -7.16 + 291.1561 C17H23O4+ 1 291.1591 -10.11 + 297.2603 C22H33+ 1 297.2577 8.9 + 299.1616 C19H23O3+ 1 299.1642 -8.59 + 299.2731 C22H35+ 1 299.2733 -0.6 + 309.2538 C23H33+ 1 309.2577 -12.64 + 313.1756 C20H25O3+ 1 313.1798 -13.6 + 313.2814 C23H37+ 2 313.289 -24.14 + 323.1995 C22H27O2+ 1 323.2006 -3.22 + 327.3024 C24H39+ 1 327.3046 -6.76 + 335.1968 C23H27O2+ 1 335.2006 -11.23 + 337.2908 C25H37+ 1 337.289 5.39 + 339.3018 C25H39+ 1 339.3046 -8.4 + 341.2088 C22H29O3+ 1 341.2111 -6.86 + 341.321 C25H41+ 1 341.3203 2.1 + 353.3181 C26H41+ 1 353.3203 -6.27 + 375.2503 C23H35O4+ 1 375.253 -7.2 + 395.3661 C29H47+ 1 395.3672 -2.74 + 408.3685 C30H48+ 2 408.3751 -15.94 + 409.3755 C30H49+ 2 409.3829 -18.13 + 419.2928 C29H39O2+ 1 419.2945 -3.96 + 419.6671 C25H87O2+ 1 419.6701 -7.07 + 451.3219 C30H43O3+ 1 451.3207 2.81 + 455.2933 C32H39O2+ 1 455.2945 -2.58 + 457.3019 C32H41O2+ 1 457.3101 -17.89 + 461.4105 C34H53+ 1 461.4142 -8.03 + 463.3169 C31H43O3+ 1 463.3207 -8.08 + 472.4096 C35H52+ 1 472.4064 6.92 + 521.3517 C37H45O2+ 2 521.3414 19.65 + 527.1617 C38H23O3+ 1 527.1642 -4.71 + 531.43 C37H55O2+ 2 531.4197 19.54 + 535.3692 C35H51O4+ 2 535.3782 -16.85 + 587.5549 C43H71+ 1 587.555 -0.25 + 679.6179 C50H79+ 2 679.6176 0.41 + 710.5543 C49H74O3+ 2 710.5632 -12.62 + 753.6256 C52H81O3+ 2 753.618 10.08 + 754.5725 C54H74O2+ 2 754.5683 5.57 + 818.7117 C58H90O2+ 1 818.6935 22.21 + 831.6644 C58H87O3+ 1 831.665 -0.74 + 832.6616 C58H88O3+ 1 832.6728 -13.47 + 845.6813 C59H89O3+ 1 845.6806 0.79 + 863.6872 C59H91O4+ 1 863.6912 -4.57 +PK$NUM_PEAK: 131 +PK$PEAK: m/z int. rel.int. + 77.0379 154.9 21 + 81.0707 504.7 71 + 83.0491 260.7 36 + 83.0836 134.7 19 + 85.1 78.1 11 + 91.04 117.6 16 + 93.0696 434.6 61 + 95.048 115 16 + 95.0846 712.1 100 + 107.0862 129 18 + 109.1005 1302.5 183 + 111.043 56.5 7 + 111.1165 53.3 7 + 119.0849 347 48 + 121.0996 761.3 107 + 123.1163 628.6 88 + 131.0859 171.1 24 + 133.1027 144.9 20 + 135.1163 532.1 75 + 137.1307 137.9 19 + 147.1155 385.2 54 + 149.1317 685.2 96 + 154.0629 342 48 + 154.2111 89 12 + 159.1167 279.4 39 + 161.1314 153.6 21 + 163.148 343.6 48 + 167.0314 258.4 36 + 167.0694 47.2 6 + 171.0661 91.4 12 + 173.1311 416.9 58 + 175.1479 394.7 55 + 177.1639 410.4 57 + 181.0853 123.2 17 + 185.0945 90.1 12 + 185.1194 232 32 + 187.0772 65.4 9 + 187.1466 72.8 10 + 188.1153 210.5 29 + 189.1611 462.6 65 + 191.071 136.2 19 + 191.1091 115.6 16 + 191.1759 235.7 33 + 195.0636 66.7 9 + 195.1019 61.4 8 + 197.0801 7077.7 999 + 201.088 166.7 23 + 201.1641 89.8 12 + 203.1055 58 8 + 203.1806 157.7 22 + 205.0865 49.1 6 + 207.0633 75.3 10 + 215.1791 199.3 28 + 216.3734 57 8 + 217.0864 107.6 15 + 217.193 106.2 14 + 221.0789 57.4 8 + 221.1205 182.2 25 + 225.163 261.5 36 + 226.1319 62.6 8 + 229.1937 271.8 38 + 231.1022 86.9 12 + 231.2112 62.5 8 + 233.1148 119.2 16 + 235.114 159.1 22 + 237.1107 545 76 + 239.1785 71.6 10 + 240.1123 114.5 16 + 240.1315 117.3 16 + 248.2473 252.2 35 + 249.1135 21.3 3 + 251.1327 47.2 6 + 251.1805 74.8 10 + 253.1206 48.5 6 + 257.2243 107.8 15 + 259.1305 79.2 11 + 259.2402 57.3 8 + 263.1248 200.8 28 + 263.1788 90.7 12 + 264.1308 126.2 17 + 267.1402 30.1 4 + 271.1669 54.7 7 + 271.2379 68.4 9 + 273.2575 160.4 22 + 275.2684 52.2 7 + 277.1421 226.7 31 + 283.2371 85.3 12 + 285.1505 224.5 31 + 285.2567 144.2 20 + 286.1543 117.5 16 + 291.1561 143.8 20 + 297.2603 115 16 + 299.1616 77.8 10 + 299.2731 160 22 + 309.2538 115.4 16 + 313.1756 31 4 + 313.2814 71.3 10 + 323.1995 25.3 3 + 327.3024 196 27 + 335.1968 53.5 7 + 337.2908 46.5 6 + 339.3018 55.9 7 + 341.2088 237.9 33 + 341.321 104.1 14 + 353.3181 39.3 5 + 375.2503 49.3 6 + 395.3661 34.2 4 + 408.3685 44.7 6 + 409.3755 136 19 + 419.2928 117.6 16 + 419.6671 45.3 6 + 451.3219 101.9 14 + 455.2933 71 10 + 457.3019 64.3 9 + 461.4105 190.2 26 + 463.3169 108.6 15 + 472.4096 34.8 4 + 521.3517 48.2 6 + 527.1617 34.2 4 + 531.43 17 2 + 535.3692 54.3 7 + 587.5549 75.3 10 + 679.6179 40.1 5 + 710.5543 92.1 13 + 753.6256 74.2 10 + 754.5725 70.4 9 + 818.7117 26.1 3 + 831.6644 89.9 12 + 832.6616 54.6 7 + 845.6813 61.5 8 + 863.6872 86.4 12 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103016_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103016_2347.txt new file mode 100644 index 00000000000..d65884926a3 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103016_2347.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103016_2347 +RECORD_TITLE: Coenzyme Q10; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1030 +CH$NAME: Coenzyme Q10 +CH$NAME: 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C59H90O4 +CH$EXACT_MASS: 862.6839 +CH$SMILES: CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C +CH$IUPAC: InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ +CH$LINK: CAS 303-98-0 +CH$LINK: CHEBI 46245 +CH$LINK: KEGG C11378 +CH$LINK: LIPIDMAPS LMPR02010001 +CH$LINK: PUBCHEM CID:5281915 +CH$LINK: INCHIKEY ACTIUHUUMQJHFO-UPTCCGCDSA-N +CH$LINK: CHEMSPIDER 4445197 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 151-889 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.298 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 647.4602 +MS$FOCUSED_ION: PRECURSOR_M/Z 885.6731 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 66128 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-0000000090-7705f7c6a2f468b89c3b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 151.1355 C7H19O3+ 1 151.1329 17.38 + 240.0754 C13H13NaO3+ 2 240.0757 -1.08 + 257.078 C13H14NaO4+ 2 257.0784 -1.48 + 271.0906 C14H16NaO4+ 2 271.0941 -12.7 + 325.1338 C18H22NaO4+ 1 325.141 -22.31 + 340.1602 C19H25NaO4+ 2 340.1645 -12.57 + 341.1668 C19H26NaO4+ 2 341.1723 -16.11 + 408.2229 C24H33NaO4+ 2 408.2271 -10.3 + 581.3992 C40H53O3+ 3 581.3989 0.54 + 680.479 C46H64O4+ 4 680.4799 -1.28 + 744.1995 C55H29NaO2+ 3 744.206 -8.64 + 885.673 C59H90NaO4+ 1 885.6731 -0.1 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 151.1355 75.9 6 + 240.0754 105.8 8 + 257.078 201.2 16 + 271.0906 39.5 3 + 325.1338 91.6 7 + 340.1602 142 11 + 341.1668 61.2 4 + 408.2229 185.8 15 + 581.3992 62.4 5 + 680.479 92 7 + 744.1995 58.8 4 + 885.673 12343.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103016_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103016_9EE2.txt new file mode 100644 index 00000000000..6c666fe9441 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103016_9EE2.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103016_9EE2 +RECORD_TITLE: Coenzyme Q10; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1030 +CH$NAME: Coenzyme Q10 +CH$NAME: 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C59H90O4 +CH$EXACT_MASS: 862.6839 +CH$SMILES: CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C +CH$IUPAC: InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ +CH$LINK: CAS 303-98-0 +CH$LINK: CHEBI 46245 +CH$LINK: KEGG C11378 +CH$LINK: LIPIDMAPS LMPR02010001 +CH$LINK: PUBCHEM CID:5281915 +CH$LINK: INCHIKEY ACTIUHUUMQJHFO-UPTCCGCDSA-N +CH$LINK: CHEMSPIDER 4445197 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 855-1678 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.551 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 885.6759 +MS$FOCUSED_ION: PRECURSOR_M/Z 885.6731 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 203778 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-0000000090-e0972a4edf485db60f36 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 885.675 C59H90NaO4+ 1 885.6731 2.09 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 885.675 38626.4 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103016_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103016_CC60.txt new file mode 100644 index 00000000000..d84a0cf9957 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103016_CC60.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103016_CC60 +RECORD_TITLE: Coenzyme Q10; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1030 +CH$NAME: Coenzyme Q10 +CH$NAME: 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C59H90O4 +CH$EXACT_MASS: 862.6839 +CH$SMILES: CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C +CH$IUPAC: InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ +CH$LINK: CAS 303-98-0 +CH$LINK: CHEBI 46245 +CH$LINK: KEGG C11378 +CH$LINK: LIPIDMAPS LMPR02010001 +CH$LINK: PUBCHEM CID:5281915 +CH$LINK: INCHIKEY ACTIUHUUMQJHFO-UPTCCGCDSA-N +CH$LINK: CHEMSPIDER 4445197 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1494 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.551 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9653 +MS$FOCUSED_ION: PRECURSOR_M/Z 885.6731 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 196642 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-0000000090-e1a2214bc34d91ee4165 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 100.2009 H29NaO3+ 2 100.2009 0 + 238.1298 C15H19NaO+ 2 238.1328 -12.48 + 815.3433 C58H48NaO3+ 1 815.3496 -7.72 + 885.6735 C59H90NaO4+ 1 885.6731 0.47 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 100.2009 67 1 + 238.1298 169.3 4 + 815.3433 59.9 1 + 885.6735 37062.4 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103021_02B7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103021_02B7.txt new file mode 100644 index 00000000000..4bfd1e3bd9a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103021_02B7.txt @@ -0,0 +1,509 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103021_02B7 +RECORD_TITLE: Coenzyme Q10; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+NH4]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1030 +CH$NAME: Coenzyme Q10 +CH$NAME: 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C59H90O4 +CH$EXACT_MASS: 862.6839 +CH$SMILES: CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C +CH$IUPAC: InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ +CH$LINK: CAS 303-98-0 +CH$LINK: CHEBI 46245 +CH$LINK: KEGG C11378 +CH$LINK: LIPIDMAPS LMPR02010001 +CH$LINK: PUBCHEM CID:5281915 +CH$LINK: INCHIKEY ACTIUHUUMQJHFO-UPTCCGCDSA-N +CH$LINK: CHEMSPIDER 4445197 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-1464 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.325 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 647.4601 +MS$FOCUSED_ION: PRECURSOR_M/Z 880.7177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 191191 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-1931000000-d97a704808c58a8f7ab8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0547 C6H7+ 1 79.0542 5.43 + 81.0703 C6H9+ 1 81.0699 5.29 + 83.0842 C6H11+ 1 83.0855 -15.7 + 93.068 C7H9+ 1 93.0699 -19.65 + 95.0854 C7H11+ 1 95.0855 -1.49 + 97.1013 C7H13+ 1 97.1012 1.38 + 105.0687 C8H9+ 1 105.0699 -10.93 + 109.1004 C8H13+ 1 109.1012 -7.43 + 117.0699 C9H9+ 1 117.0699 0.34 + 119.0856 C9H11+ 1 119.0855 0.99 + 120.0922 C9H12+ 1 120.0934 -9.52 + 121.1006 C9H13+ 1 121.1012 -5.15 + 123.1165 C9H15+ 1 123.1168 -2.5 + 125.1301 C9H17+ 1 125.1325 -18.62 + 133.1022 C10H13+ 1 133.1012 7.36 + 135.1163 C10H15+ 1 135.1168 -3.92 + 135.3589 C6H47O+ 1 135.3621 -23.99 + 137.1326 C10H17+ 1 137.1325 1.21 + 143.0886 C11H11+ 1 143.0855 21.43 + 145.0627 C10H9O+ 1 145.0648 -14.52 + 145.0993 C11H13+ 1 145.1012 -12.81 + 147.1168 C11H15+ 1 147.1168 -0.08 + 149.1322 C11H17+ 1 149.1325 -1.79 + 150.1313 C10H16N+ 1 150.1277 23.66 + 151.0749 C9H11O2+ 1 151.0754 -2.93 + 158.074 C11H10O+ 1 158.0726 9.06 + 159.1165 C12H15+ 1 159.1168 -1.92 + 161.1302 C12H17+ 1 161.1325 -13.87 + 163.148 C12H19+ 1 163.1481 -0.75 + 165.0549 C9H9O3+ 2 165.0546 1.44 + 165.1663 C12H21+ 1 165.1638 15.57 + 167.0707 C9H11O3+ 2 167.0703 2.43 + 169.0725 C8H11NO3+ 1 169.0733 -5.29 + 170.0852 C8H12NO3+ 1 170.0812 23.64 + 171.0642 C8H11O4+ 2 171.0652 -5.57 + 171.1138 C13H15+ 1 171.1168 -17.57 + 173.0592 C11H9O2+ 1 173.0597 -3.12 + 173.0956 C12H13O+ 1 173.0961 -2.56 + 173.1324 C13H17+ 1 173.1325 -0.28 + 173.2454 C9H33O2+ 1 173.2475 -12.16 + 175.1472 C13H19+ 1 175.1481 -5.3 + 177.0886 C11H13O2+ 1 177.091 -13.48 + 177.1637 C13H21+ 1 177.1638 -0.44 + 179.1772 C13H23+ 1 179.1794 -12.65 + 181.0867 C10H13O3+ 2 181.0859 4.4 + 183.1156 C14H15+ 1 183.1168 -6.97 + 184.1206 C14H16+ 1 184.1247 -21.85 + 187.1491 C14H19+ 1 187.1481 5.05 + 189.0556 C11H9O3+ 2 189.0546 4.98 + 189.0882 C12H13O2+ 1 189.091 -14.8 + 189.163 C14H21+ 1 189.1638 -4.35 + 191.0716 C14H9N+ 2 191.073 -7 + 191.181 C14H23+ 1 191.1794 8.19 + 192.0756 C11H12O3+ 1 192.0781 -13.03 + 193.0453 C10H9O4+ 1 193.0495 -21.85 + 195.0994 C11H15O3+ 2 195.1016 -11.04 + 197.0808 C10H13O4+ 2 197.0808 -0.28 + 198.084 C10H14O4+ 1 198.0887 -23.44 + 199.0732 C13H11O2+ 1 199.0754 -11.06 + 199.1469 C15H19+ 1 199.1481 -5.96 + 201.1648 C15H21+ 1 201.1638 5.01 + 203.109 C13H15O2+ 1 203.1067 11.76 + 203.1792 C15H23+ 1 203.1794 -1.2 + 203.7317 C8H93N+ 1 203.7303 6.96 + 204.179 C14H22N+ 1 204.1747 21.23 + 205.083 C12H13O3+ 1 205.0859 -14.12 + 205.1942 C15H25+ 1 205.1951 -4.05 + 208.0698 C11H12O4+ 1 208.073 -15.37 + 209.114 C12H17O3+ 1 209.1172 -15.29 + 211.095 C11H15O4+ 2 211.0965 -7.12 + 213.0741 C17H9+ 2 213.0699 19.94 + 215.181 C16H23+ 1 215.1794 7.29 + 217.1948 C16H25+ 1 217.1951 -1.37 + 218.0959 C16H12N+ 2 218.0964 -2.43 + 219.0983 C13H15O3+ 1 219.1016 -14.73 + 220.104 C13H16O3+ 1 220.1094 -24.7 + 221.1178 C13H17O3+ 2 221.1172 2.41 + 222.0909 C15H12NO+ 2 222.0913 -1.92 + 223.0965 C12H15O4+ 2 223.0965 -0.12 + 229.1214 C15H17O2+ 1 229.1223 -4 + 229.1961 C17H25+ 1 229.1951 4.25 + 231.1016 C14H15O3+ 2 231.1016 0.17 + 231.1394 C15H19O2+ 1 231.138 6.32 + 231.2122 C17H27+ 1 231.2107 6.53 + 235.0951 C13H15O4+ 2 235.0965 -5.94 + 235.1331 C14H19O3+ 2 235.1329 0.92 + 236.3336 C15H42N+ 2 236.3312 10.27 + 237.1126 C13H17O4+ 2 237.1121 2.17 + 237.1662 C18H21+ 1 237.1638 10.27 + 238.116 C13H18O4+ 1 238.12 -16.48 + 241.1167 C16H17O2+ 1 241.1223 -23.32 + 241.1945 C18H25+ 1 241.1951 -2.44 + 243.2069 C18H27+ 1 243.2107 -15.92 + 245.1168 C15H17O3+ 2 245.1172 -1.82 + 245.2236 C18H29+ 1 245.2264 -11.39 + 247.132 C15H19O3+ 2 247.1329 -3.44 + 247.2389 C18H31+ 1 247.242 -12.74 + 249.1098 C14H17O4+ 2 249.1121 -9.33 + 251.126 C14H19O4+ 2 251.1278 -6.92 + 253.1223 C17H17O2+ 1 253.1223 -0.12 + 255.1388 C17H19O2+ 1 255.138 3.22 + 255.1777 C18H23O+ 2 255.1743 13.28 + 255.2092 C19H27+ 1 255.2107 -5.95 + 257.1527 C17H21O2+ 1 257.1536 -3.37 + 257.2272 C19H29+ 1 257.2264 3.25 + 258.229 C19H30+ 1 258.2342 -20.25 + 259.2389 C19H31+ 1 259.242 -11.99 + 261.1246 C19H17O+ 1 261.1274 -10.8 + 263.1241 C15H19O4+ 2 263.1278 -13.97 + 267.138 C18H19O2+ 1 267.138 0.03 + 268.138 C17H18NO2+ 1 268.1332 17.73 + 269.1569 C18H21O2+ 2 269.1536 12.12 + 269.2201 C20H29+ 2 269.2264 -23.34 + 271.2384 C20H31+ 1 271.242 -13.21 + 273.1879 C18H25O2+ 2 273.1849 10.93 + 273.2571 C20H33+ 1 273.2577 -2.22 + 273.5761 C11H77O4+ 1 273.5816 -20.11 + 275.1281 C16H19O4+ 2 275.1278 1.12 + 275.1675 C20H21N+ 2 275.1669 2.49 + 275.2339 C19H31O+ 1 275.2369 -10.96 + 277.1466 C19H19NO+ 2 277.1461 1.75 + 279.1519 C15H21NO4+ 1 279.1465 19.28 + 281.2265 C21H29+ 1 281.2264 0.51 + 284.251 C21H32+ 1 284.2499 4.1 + 285.1461 C18H21O3+ 2 285.1485 -8.58 + 285.1839 C19H25O2+ 1 285.1849 -3.57 + 285.2593 C21H33+ 2 285.2577 5.79 + 286.1527 C18H22O3+ 2 286.1563 -12.77 + 287.1661 C21H21N+ 2 287.1669 -2.48 + 287.2701 C21H35+ 1 287.2733 -11.15 + 288.1637 C17H22NO3+ 1 288.1594 14.85 + 289.1463 C20H19NO+ 2 289.1461 0.61 + 289.1815 C21H23N+ 2 289.1825 -3.54 + 289.2836 C21H37+ 2 289.289 -18.6 + 291.1609 C20H21NO+ 2 291.1618 -3.02 + 295.2418 C22H31+ 1 295.242 -0.72 + 297.2632 C18H35NO2+ 2 297.2662 -10.24 + 298.2573 C21H32N+ 2 298.2529 14.77 + 299.1607 C19H23O3+ 2 299.1642 -11.55 + 299.2777 C18H37NO2+ 2 299.2819 -13.89 + 302.181 C18H24NO3+ 2 302.1751 19.67 + 303.1564 C18H23O4+ 2 303.1591 -8.94 + 303.1931 C19H27O3+ 2 303.1955 -7.78 + 305.1751 C18H25O4+ 2 305.1747 1.23 + 307.2401 C23H31+ 1 307.242 -6.16 + 311.2739 C23H35+ 1 311.2733 1.98 + 313.179 C20H25O3+ 2 313.1798 -2.59 + 313.292 C23H37+ 2 313.289 9.74 + 319.1953 C22H25NO+ 2 319.1931 7.15 + 319.2327 C23H29N+ 2 319.2295 10.24 + 321.1786 C22H25O2+ 2 321.1849 -19.52 + 321.2564 C24H33+ 1 321.2577 -3.85 + 325.209 C21H27NO2+ 2 325.2036 16.65 + 325.2862 C24H37+ 1 325.289 -8.44 + 327.1956 C21H27O3+ 2 327.1955 0.39 + 329.3168 C24H41+ 1 329.3203 -10.65 + 337.2883 C25H37+ 1 337.289 -2.04 + 341.2063 C22H29O3+ 3 341.2111 -14.18 + 341.2446 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4 585.5394 -2.18 + 591.4421 C42H57NO+ 4 591.4435 -2.23 + 591.4759 C40H63O3+ 3 591.4772 -2.12 + 597.5231 C40H69O3+ 3 597.5241 -1.65 + 603.4477 C43H57NO+ 3 603.4435 7 + 616.4834 C42H64O3+ 3 616.485 -2.52 + 635.4578 C48H59+ 4 635.4611 -5.32 + 659.4975 C44H67O4+ 4 659.5034 -8.87 + 667.6139 C49H79+ 4 667.6176 -5.58 + 680.5011 C46H66NO3+ 3 680.5037 -3.84 + 699.5345 C47H71O4+ 4 699.5347 -0.32 + 708.5364 C48H70NO3+ 4 708.535 1.94 + 727.5626 C49H75O4+ 4 727.566 -4.7 + 739.5723 C53H73NO+ 4 739.5687 4.9 + 783.5847 C59H75+ 4 783.5863 -2.06 + 832.6733 C58H88O3+ 2 832.6728 0.54 + 863.6905 C59H91O4+ 2 863.6912 -0.79 + 864.686 C58H90NO4+ 2 864.6864 -0.5 +PK$NUM_PEAK: 230 +PK$PEAK: m/z int. rel.int. + 79.0547 140.1 11 + 81.0703 1550.4 126 + 83.0842 44.1 3 + 93.068 336 27 + 95.0854 1797.5 146 + 97.1013 719.9 58 + 105.0687 227.7 18 + 109.1004 2211 180 + 117.0699 343.1 28 + 119.0856 363.8 29 + 120.0922 84.1 6 + 121.1006 916.4 74 + 123.1165 617 50 + 125.1301 85 6 + 133.1022 437.9 35 + 135.1163 965.9 78 + 135.3589 73.1 5 + 137.1326 475.1 38 + 143.0886 50.6 4 + 145.0627 233.9 19 + 145.0993 137.1 11 + 147.1168 476.4 38 + 149.1322 800.2 65 + 150.1313 77.5 6 + 151.0749 329.1 26 + 158.074 49 4 + 159.1165 216.9 17 + 161.1302 478.8 39 + 163.148 1306.8 106 + 165.0549 66.8 5 + 165.1663 52.3 4 + 167.0707 135.2 11 + 169.0725 143.5 11 + 170.0852 62.3 5 + 171.0642 160.7 13 + 171.1138 165.6 13 + 173.0592 86 7 + 173.0956 92.6 7 + 173.1324 200.3 16 + 173.2454 38.2 3 + 175.1472 675.8 55 + 177.0886 250.2 20 + 177.1637 872.2 71 + 179.1772 214.9 17 + 181.0867 458.2 37 + 183.1156 81 6 + 184.1206 39.3 3 + 187.1491 81.3 6 + 189.0556 142.1 11 + 189.0882 53.1 4 + 189.163 758.9 62 + 191.0716 191.7 15 + 191.181 163.3 13 + 192.0756 69.2 5 + 193.0453 136.5 11 + 195.0994 350.8 28 + 197.0808 12226.4 999 + 198.084 1216.7 99 + 199.0732 214.3 17 + 199.1469 28.1 2 + 201.1648 247.3 20 + 203.109 183.5 14 + 203.1792 158.3 12 + 203.7317 39.8 3 + 204.179 83 6 + 205.083 76.1 6 + 205.1942 141.4 11 + 208.0698 70.3 5 + 209.114 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a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103021_D7C8.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103021_D7C8.txt new file mode 100644 index 00000000000..e43e7da96aa --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103021_D7C8.txt @@ -0,0 +1,411 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103021_D7C8 +RECORD_TITLE: Coenzyme Q10; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+NH4]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1030 +CH$NAME: Coenzyme Q10 +CH$NAME: 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C59H90O4 +CH$EXACT_MASS: 862.6839 +CH$SMILES: CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C +CH$IUPAC: InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ +CH$LINK: CAS 303-98-0 +CH$LINK: CHEBI 46245 +CH$LINK: KEGG C11378 +CH$LINK: LIPIDMAPS LMPR02010001 +CH$LINK: PUBCHEM CID:5281915 +CH$LINK: INCHIKEY ACTIUHUUMQJHFO-UPTCCGCDSA-N +CH$LINK: CHEMSPIDER 4445197 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1607 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.327 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 647.4605 +MS$FOCUSED_ION: PRECURSOR_M/Z 880.7177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 224056 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-3920000000-359c05ce3923ec5db0e5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0379 C6H5+ 1 77.0386 -8.82 + 79.0549 C6H7+ 1 79.0542 8.2 + 81.0699 C6H9+ 1 81.0699 0.84 + 83.0856 C6H11+ 1 83.0855 0.34 + 85.1014 C6H13+ 1 85.1012 2.98 + 91.0544 C7H7+ 1 91.0542 2.16 + 93.0701 C7H9+ 1 93.0699 2.37 + 94.0756 C7H10+ 1 94.0777 -21.94 + 95.0856 C7H11+ 1 95.0855 0.98 + 97.0995 C7H13+ 1 97.1012 -16.89 + 99.0801 C6H11O+ 1 99.0804 -3.39 + 105.0691 C8H9+ 1 105.0699 -7.18 + 107.0345 C3H7O4+ 2 107.0339 6.2 + 107.0854 C8H11+ 1 107.0855 -1.08 + 109.0635 C7H9O+ 1 109.0648 -12.02 + 109.1017 C8H13+ 1 109.1012 4.42 + 113.0936 C7H13O+ 1 113.0961 -22.32 + 115.0527 C9H7+ 1 115.0542 -13.13 + 117.0686 C9H9+ 1 117.0699 -10.97 + 119.0838 C9H11+ 1 119.0855 -14.29 + 121.0278 C7H5O2+ 1 121.0284 -5.1 + 121.1007 C9H13+ 1 121.1012 -3.65 + 123.0793 C8H11O+ 1 123.0804 -9.19 + 123.1167 C9H15+ 1 123.1168 -1.41 + 125.1323 C9H17+ 1 125.1325 -1.66 + 129.0705 C10H9+ 1 129.0699 5 + 131.0838 C10H11+ 1 131.0855 -13.02 + 132.06 C9H8O+ 1 132.057 23.27 + 133.1007 C10H13+ 1 133.1012 -3.49 + 135.1163 C10H15+ 1 135.1168 -4.09 + 136.0527 C8H8O2+ 1 136.0519 5.83 + 137.1317 C10H17+ 1 137.1325 -5.79 + 145.1008 C11H13+ 1 145.1012 -2.48 + 146.108 C11H14+ 1 146.109 -7.01 + 147.1174 C11H15+ 1 147.1168 3.88 + 149.1321 C11H17+ 1 149.1325 -2.73 + 151.0745 C9H11O2+ 1 151.0754 -5.43 + 154.0617 C8H10O3+ 2 154.0624 -4.69 + 155.0683 C8H11O3+ 1 155.0703 -12.86 + 157.1013 C12H13+ 1 157.1012 0.66 + 158.0706 C11H10O+ 1 158.0726 -12.6 + 159.1162 C12H15+ 1 159.1168 -3.92 + 161.0601 C10H9O2+ 1 161.0597 2.14 + 161.0939 C11H13O+ 1 161.0961 -13.38 + 161.1311 C12H17+ 1 161.1325 -8.44 + 163.1464 C12H19+ 1 163.1481 -10.7 + 163.6189 C7H79+ 1 163.6176 7.57 + 164.043 C9H8O3+ 1 164.0468 -22.96 + 167.0684 C9H11O3+ 1 167.0703 -11.04 + 169.0663 C12H9O+ 1 169.0648 9.15 + 169.0847 C9H13O3+ 2 169.0859 -7.41 + 171.0631 C8H11O4+ 1 171.0652 -12.09 + 171.1159 C13H15+ 1 171.1168 -5.33 + 173.0601 C11H9O2+ 1 173.0597 2.14 + 173.1334 C13H17+ 1 173.1325 5.42 + 175.1481 C13H19+ 1 175.1481 -0.04 + 177.0544 C10H9O3+ 2 177.0546 -1.32 + 177.1631 C13H21+ 1 177.1638 -3.79 + 179.0682 C10H11O3+ 1 179.0703 -11.8 + 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657.4742 135.6 12 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103021_E2CE.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103021_E2CE.txt new file mode 100644 index 00000000000..21a778b0686 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103021_E2CE.txt @@ -0,0 +1,547 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103021_E2CE +RECORD_TITLE: Coenzyme Q10; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+NH4]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1030 +CH$NAME: Coenzyme Q10 +CH$NAME: 2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-5,6-dimethoxy-3-methylcyclohexa-2,5-diene-1,4-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C59H90O4 +CH$EXACT_MASS: 862.6839 +CH$SMILES: CC1=C(C(=O)C(=C(C1=O)OC)OC)C/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CCC=C(C)C +CH$IUPAC: InChI=1S/C59H90O4/c1-44(2)24-15-25-45(3)26-16-27-46(4)28-17-29-47(5)30-18-31-48(6)32-19-33-49(7)34-20-35-50(8)36-21-37-51(9)38-22-39-52(10)40-23-41-53(11)42-43-55-54(12)56(60)58(62-13)59(63-14)57(55)61/h24,26,28,30,32,34,36,38,40,42H,15-23,25,27,29,31,33,35,37,39,41,43H2,1-14H3/b45-26+,46-28+,47-30+,48-32+,49-34+,50-36+,51-38+,52-40+,53-42+ +CH$LINK: CAS 303-98-0 +CH$LINK: CHEBI 46245 +CH$LINK: KEGG C11378 +CH$LINK: LIPIDMAPS LMPR02010001 +CH$LINK: PUBCHEM CID:5281915 +CH$LINK: INCHIKEY ACTIUHUUMQJHFO-UPTCCGCDSA-N +CH$LINK: CHEMSPIDER 4445197 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1662 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.325 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 647.4607 +MS$FOCUSED_ION: PRECURSOR_M/Z 880.7177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 198345 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-1931100010-4cf445af135a7f8490e5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0375 C6H5+ 1 77.0386 -13.57 + 81.0706 C6H9+ 1 81.0699 9.1 + 83.0849 C6H11+ 1 83.0855 -7.83 + 93.0698 C7H9+ 1 93.0699 -0.5 + 95.0858 C7H11+ 1 95.0855 3.38 + 97.0993 C7H13+ 1 97.1012 -18.84 + 99.0813 C6H11O+ 1 99.0804 8.22 + 101.0589 C5H9O2+ 1 101.0597 -7.63 + 107.0851 C8H11+ 1 107.0855 -3.83 + 109.1018 C8H13+ 1 109.1012 5.91 + 111.1174 C8H15+ 1 111.1168 4.87 + 119.0871 C9H11+ 1 119.0855 12.85 + 120.0542 C8H8O+ 1 120.057 -23.34 + 121.1013 C9H13+ 1 121.1012 0.97 + 123.1165 C9H15+ 1 123.1168 -2.63 + 132.0541 C9H8O+ 1 132.057 -21.36 + 135.1175 C10H15+ 1 135.1168 4.7 + 137.058 C8H9O2+ 1 137.0597 -12.51 + 137.1335 C10H17+ 1 137.1325 7.28 + 141.1288 C9H17O+ 1 141.1274 10.14 + 145.0638 C10H9O+ 1 145.0648 -6.91 + 145.0995 C11H13+ 1 145.1012 -11.85 + 147.1169 C11H15+ 1 147.1168 0.23 + 149.1312 C11H17+ 1 149.1325 -8.3 + 151.0752 C9H11O2+ 1 151.0754 -1.21 + 157.1018 C12H13+ 1 157.1012 3.7 + 159.117 C12H15+ 1 159.1168 0.99 + 161.0942 C11H13O+ 1 161.0961 -11.77 + 161.131 C12H17+ 1 161.1325 -9.1 + 163.1462 C12H19+ 1 163.1481 -11.9 + 169.0484 C8H9O4+ 2 169.0495 -6.48 + 171.0789 C12H11O+ 1 171.0804 -9.27 + 173.132 C13H17+ 1 173.1325 -2.87 + 175.1479 C13H19+ 1 175.1481 -1.15 + 177.164 C13H21+ 1 177.1638 1.37 + 179.0718 C13H9N+ 2 179.073 -6.55 + 179.1442 C12H19O+ 1 179.143 6.54 + 179.1799 C13H23+ 1 179.1794 2.8 + 181.087 C10H13O3+ 2 181.0859 6.02 + 183.1191 C14H15+ 1 183.1168 12.22 + 187.0783 C12H11O2+ 1 187.0754 15.5 + 187.1483 C14H19+ 1 187.1481 0.88 + 189.1639 C14H21+ 1 189.1638 0.8 + 191.071 C11H11O3+ 2 191.0703 3.82 + 191.1795 C14H23+ 1 191.1794 0.22 + 193.0873 C14H11N+ 2 193.0886 -6.74 + 195.1168 C15H15+ 1 195.1168 -0.33 + 195.2486 C8H35O4+ 1 195.253 -22.67 + 197.0813 C10H13O4+ 2 197.0808 2.44 + 198.3097 C9H42O3+ 1 198.3128 -15.97 + 199.0736 C13H11O2+ 1 199.0754 -8.58 + 203.1791 C15H23+ 1 203.1794 -1.78 + 205.0879 C15H11N+ 2 205.0886 -3.6 + 205.1951 C15H25+ 1 205.1951 0.15 + 207.1705 C14H23O+ 1 207.1743 -18.49 + 208.0727 C11H12O4+ 2 208.073 -1.6 + 209.0797 C11H13O4+ 2 209.0808 -5.56 + 211.0957 C11H15O4+ 2 211.0965 -3.69 + 211.1114 C15H15O+ 1 211.1117 -1.63 + 215.1758 C16H23+ 1 215.1794 -16.78 + 217.0854 C13H13O3+ 2 217.0859 -2.49 + 217.1219 C14H17O2+ 1 217.1223 -1.68 + 217.1947 C16H25+ 1 217.1951 -1.94 + 219.0994 C13H15O3+ 2 219.1016 -9.87 + 219.2117 C16H27+ 1 219.2107 4.34 + 221.1149 C13H17O3+ 2 221.1172 -10.55 + 223.0948 C12H15O4+ 2 223.0965 -7.46 + 225.1114 C12H17O4+ 2 225.1121 -3.11 + 227.1089 C15H15O2+ 1 227.1067 9.8 + 227.1819 C17H23+ 1 227.1794 10.99 + 229.1953 C17H25+ 1 229.1951 1 + 231.1016 C14H15O3+ 2 231.1016 0.12 + 231.2119 C17H27+ 1 231.2107 5.19 + 232.1046 C14H16O3+ 1 232.1094 -20.78 + 233.1174 C14H17O3+ 2 233.1172 0.93 + 233.221 C17H29+ 1 233.2264 -22.86 + 233.4383 C12H57O2+ 2 233.4353 12.93 + 235.0979 C16H13NO+ 2 235.0992 -5.41 + 235.1304 C14H19O3+ 2 235.1329 -10.43 + 237.113 C13H17O4+ 2 237.1121 3.78 + 238.1145 C13H18O4+ 1 238.12 -22.82 + 241.2793 C16H35N+ 2 241.2764 11.83 + 243.2093 C18H27+ 1 243.2107 -5.95 + 245.2257 C18H29+ 1 245.2264 -2.59 + 247.2403 C18H31+ 1 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MSBNK-Antwerp_Univ-METOX_N103107_F638 +RECORD_TITLE: 11-Deoxycortisol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1031 +CH$NAME: 11-Deoxycortisol +CH$NAME: Reichsteins Substance S +CH$NAME: 17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O4 +CH$EXACT_MASS: 346.2144 +CH$SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C +CH$IUPAC: InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3 +CH$LINK: CAS 152-58-9 +CH$LINK: CHEBI 125417 +CH$LINK: PUBCHEM CID:227112 +CH$LINK: INCHIKEY WHBHBVVOGNECLV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 197564 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-349 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.210 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 437.1945 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.2217 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 76007 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-3449000000-c0da182148880d3bfd81 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0401 C6H5+ 1 77.0386 19.74 + 81.0698 C6H9+ 1 81.0699 -1.08 + 83.0479 C5H7O+ 1 83.0491 -14.58 + 93.0694 C7H9+ 1 93.0699 -4.8 + 95.0857 C7H11+ 1 95.0855 1.33 + 97.0646 C6H9O+ 1 97.0648 -2.47 + 99.0808 C6H11O+ 1 99.0804 3.43 + 105.0703 C8H9+ 1 105.0699 3.73 + 107.0832 C8H11+ 1 107.0855 -22.17 + 109.0645 C7H9O+ 1 109.0648 -2.38 + 111.0795 C7H11O+ 1 111.0804 -8.04 + 115.0562 C9H7+ 1 115.0542 16.75 + 121.0653 C8H9O+ 1 121.0648 4.26 + 123.0805 C8H11O+ 1 123.0804 0.87 + 123.1159 C9H15+ 1 123.1168 -7.5 + 130.0779 C10H10+ 1 130.0777 1.47 + 131.0833 C10H11+ 1 131.0855 -17.33 + 137.1317 C10H17+ 1 137.1325 -5.45 + 145.0635 C10H9O+ 1 145.0648 -9.06 + 153.0898 C9H13O2+ 1 153.091 -7.8 + 159.1186 C12H15+ 1 159.1168 11.22 + 162.1363 C12H18+ 1 162.1403 -24.61 + 163.109 C11H15O+ 1 163.1117 -16.52 + 169.1012 C13H13+ 1 169.1012 0.27 + 171.0805 C12H11O+ 1 171.0804 0.13 + 171.1162 C13H15+ 1 171.1168 -3.81 + 173.1 C12H13O+ 1 173.0961 22.77 + 173.1284 C13H17+ 1 173.1325 -23.44 + 177.1268 C12H17O+ 1 177.1274 -3.6 + 183.1172 C14H15+ 1 183.1168 1.98 + 185.0968 C13H13O+ 1 185.0961 3.68 + 185.128 C14H17+ 1 185.1325 -23.96 + 187.1081 C13H15O+ 1 187.1117 -19.59 + 187.1474 C14H19+ 1 187.1481 -3.77 + 191.1405 C13H19O+ 1 191.143 -13.49 + 195.1164 C15H15+ 1 195.1168 -1.94 + 197.0934 C14H13O+ 1 197.0961 -13.82 + 201.1233 C14H17O+ 1 201.1274 -20.12 + 201.1618 C15H21+ 1 201.1638 -9.76 + 203.106 C13H15O2+ 1 203.1067 -3.36 + 203.1438 C14H19O+ 1 203.143 3.77 + 209.1322 C16H17+ 1 209.1325 -1.29 + 211.153 C16H19+ 1 211.1481 23.28 + 215.1078 C14H15O2+ 1 215.1067 5.49 + 215.1453 C15H19O+ 1 215.143 10.57 + 217.1191 C14H17O2+ 1 217.1223 -14.95 + 219.1387 C14H19O2+ 1 219.138 3.43 + 219.17 C15H23O+ 1 219.1743 -19.72 + 221.1554 C14H21O2+ 1 221.1536 8.32 + 223.1505 C17H19+ 1 223.1481 10.45 + 233.1325 C18H17+ 1 233.1325 -0.06 + 239.1398 C17H19O+ 1 239.143 -13.74 + 241.1549 C17H21O+ 1 241.1587 -15.88 + 243.1709 C17H23O+ 1 243.1743 -14.26 + 247.1699 C16H23O2+ 1 247.1693 2.77 + 249.1649 C19H21+ 1 249.1638 4.34 + 252.1857 C19H24+ 1 252.1873 -6.17 + 269.192 C19H25O+ 1 269.19 7.41 + 271.192 C15H27O4+ 1 271.1904 6.1 + 275.1795 C21H23+ 1 275.1794 0.25 + 293.1881 C21H25O+ 1 293.19 -6.33 + 299.2005 C20H27O2+ 1 299.2006 -0.13 + 311.1988 C21H27O2+ 1 311.2006 -5.6 + 317.2087 C20H29O3+ 1 317.2111 -7.5 + 329.2105 C21H29O3+ 1 329.2111 -1.89 + 347.222 C21H31O4+ 1 347.2217 0.82 +PK$NUM_PEAK: 66 +PK$PEAK: m/z int. rel.int. + 77.0401 146 19 + 81.0698 152.3 20 + 83.0479 234.5 31 + 93.0694 136.7 18 + 95.0857 333.7 44 + 97.0646 1942 259 + 99.0808 158.2 21 + 105.0703 58.8 7 + 107.0832 97.6 13 + 109.0645 941.2 125 + 111.0795 184 24 + 115.0562 235.5 31 + 121.0653 179.3 23 + 123.0805 340.7 45 + 123.1159 88 11 + 130.0779 214.3 28 + 131.0833 142.5 19 + 137.1317 100 13 + 145.0635 70.1 9 + 153.0898 210.6 28 + 159.1186 53 7 + 162.1363 65.2 8 + 163.109 110 14 + 169.1012 102.7 13 + 171.0805 43.7 5 + 171.1162 100.3 13 + 173.1 46.4 6 + 173.1284 110.5 14 + 177.1268 147.9 19 + 183.1172 127.7 17 + 185.0968 83.9 11 + 185.128 80.3 10 + 187.1081 58.7 7 + 187.1474 131.3 17 + 191.1405 139.4 18 + 195.1164 123.7 16 + 197.0934 142.1 19 + 201.1233 68.3 9 + 201.1618 105.8 14 + 203.106 77.4 10 + 203.1438 64.3 8 + 209.1322 183.4 24 + 211.153 57.3 7 + 215.1078 109.5 14 + 215.1453 145.5 19 + 217.1191 206.1 27 + 219.1387 67.9 9 + 219.17 89.4 11 + 221.1554 224.4 30 + 223.1505 125.8 16 + 233.1325 118.5 15 + 239.1398 133.6 17 + 241.1549 304.4 40 + 243.1709 107 14 + 247.1699 145.6 19 + 249.1649 248.1 33 + 252.1857 204.8 27 + 269.192 384.5 51 + 271.192 206.5 27 + 275.1795 150.1 20 + 293.1881 134.9 18 + 299.2005 391.7 52 + 311.1988 330.5 44 + 317.2087 137.6 18 + 329.2105 892.4 119 + 347.222 7463.7 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103108_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103108_EF88.txt new file mode 100644 index 00000000000..11dc64fc9cf --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103108_EF88.txt @@ -0,0 +1,222 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103108_EF88 +RECORD_TITLE: 11-Deoxycortisol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1031 +CH$NAME: 11-Deoxycortisol +CH$NAME: Reichsteins Substance S +CH$NAME: 17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O4 +CH$EXACT_MASS: 346.2144 +CH$SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C +CH$IUPAC: InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3 +CH$LINK: CAS 152-58-9 +CH$LINK: CHEBI 125417 +CH$LINK: PUBCHEM CID:227112 +CH$LINK: INCHIKEY WHBHBVVOGNECLV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 197564 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-348 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.185 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 415.2124 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.2217 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 110676 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-052b-5931000000-44f0742123c4ca591073 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0524 C6H7+ 1 79.0542 -23.11 + 81.0684 C6H9+ 1 81.0699 -17.77 + 83.0487 C5H7O+ 1 83.0491 -5.37 + 91.0538 C7H7+ 1 91.0542 -4.22 + 93.0684 C7H9+ 1 93.0699 -15.84 + 95.0847 C7H11+ 1 95.0855 -8.58 + 97.0643 C6H9O+ 1 97.0648 -4.86 + 101.0585 C5H9O2+ 1 101.0597 -12.11 + 105.0703 C8H9+ 1 105.0699 4.46 + 107.085 C8H11+ 1 107.0855 -4.93 + 109.0638 C7H9O+ 1 109.0648 -9.02 + 116.1058 C3H16O4+ 1 116.1043 12.77 + 117.0684 C9H9+ 1 117.0699 -12.81 + 119.085 C9H11+ 1 119.0855 -4.74 + 121.062 C8H9O+ 1 121.0648 -23.46 + 121.1009 C9H13+ 1 121.1012 -2.09 + 123.0787 C8H11O+ 1 123.0804 -13.82 + 131.0852 C10H11+ 1 131.0855 -2.31 + 133.1007 C10H13+ 1 133.1012 -3.39 + 135.0781 C9H11O+ 1 135.0804 -17.69 + 135.1174 C10H15+ 1 135.1168 4.24 + 143.0856 C11H11+ 1 143.0855 0.82 + 145.1008 C11H13+ 1 145.1012 -2.32 + 149.0953 C10H13O+ 1 149.0961 -5.21 + 155.082 C12H11+ 1 155.0855 -22.7 + 156.0925 C12H12+ 1 156.0934 -5.46 + 157.1005 C12H13+ 1 157.1012 -4.35 + 159.0789 C11H11O+ 1 159.0804 -9.57 + 159.1164 C12H15+ 1 159.1168 -2.74 + 161.0946 C11H13O+ 1 161.0961 -9.16 + 161.1299 C12H17+ 1 161.1325 -16.25 + 163.1094 C11H15O+ 1 163.1117 -14.14 + 169.0989 C13H13+ 1 169.1012 -13.22 + 171.0784 C12H11O+ 1 171.0804 -12.06 + 173.0944 C12H13O+ 1 173.0961 -9.84 + 173.1288 C13H17+ 1 173.1325 -20.97 + 175.1084 C12H15O+ 1 175.1117 -18.86 + 181.0987 C14H13+ 1 181.1012 -13.55 + 183.0782 C13H11O+ 1 183.0804 -12.18 + 183.1137 C14H15+ 1 183.1168 -16.97 + 185.1333 C14H17+ 1 185.1325 4.4 + 186.1053 C13H14O+ 1 186.1039 7.49 + 187.1102 C13H15O+ 1 187.1117 -8.34 + 187.1468 C14H19+ 1 187.1481 -7.11 + 189.1251 C13H17O+ 1 189.1274 -12.29 + 191.1398 C13H19O+ 1 191.143 -16.92 + 195.1354 C12H19O2+ 1 195.138 -12.91 + 196.1203 C15H16+ 1 196.1247 -22.3 + 199.1476 C15H19+ 1 199.1481 -2.69 + 201.1229 C14H17O+ 1 201.1274 -22.39 + 203.1411 C14H19O+ 1 203.143 -9.67 + 207.1174 C16H15+ 1 207.1168 2.77 + 211.1512 C16H19+ 1 211.1481 14.54 + 212.155 C16H20+ 1 212.156 -4.48 + 213.165 C16H21+ 1 213.1638 5.51 + 215.1036 C14H15O2+ 1 215.1067 -14.24 + 221.1331 C17H17+ 1 221.1325 2.88 + 223.1497 C17H19+ 1 223.1481 6.89 + 225.1638 C17H21+ 1 225.1638 -0.01 + 235.1439 C18H19+ 1 235.1481 -17.89 + 237.1641 C18H21+ 1 237.1638 1.25 + 239.1416 C17H19O+ 1 239.143 -6.2 + 246.1356 C19H18+ 1 246.1403 -19.13 + 249.1601 C19H21+ 1 249.1638 -14.62 + 250.1335 C18H18O+ 1 250.1352 -6.94 + 251.1789 C19H23+ 1 251.1794 -2.17 + 252.186 C19H24+ 1 252.1873 -5.01 + 253.1586 C18H21O+ 1 253.1587 -0.33 + 253.1929 C19H25+ 1 253.1951 -8.69 + 255.139 C17H19O2+ 1 255.138 4.05 + 260.1581 C20H20+ 1 260.156 8.21 + 263.1426 C19H19O+ 1 263.143 -1.68 + 265.1949 C20H25+ 1 265.1951 -0.81 + 267.1746 C19H23O+ 1 267.1743 0.81 + 269.1885 C19H25O+ 1 269.19 -5.5 + 271.2012 C19H27O+ 1 271.2056 -16.44 + 275.1807 C21H23+ 1 275.1794 4.74 + 281.1853 C20H25O+ 1 281.19 -16.84 + 282.1931 C20H26O+ 1 282.1978 -16.56 + 283.1678 C19H23O2+ 1 283.1693 -5.05 + 283.2082 C20H27O+ 1 283.2056 9.18 + 293.19 C21H25O+ 1 293.19 0.09 + 299.2034 C20H27O2+ 1 299.2006 9.41 + 302.219 C20H30O2+ 1 302.224 -16.74 + 311.2017 C21H27O2+ 1 311.2006 3.62 + 312.2069 C21H28O2+ 1 312.2084 -4.77 + 347.2203 C21H31O4+ 1 347.2217 -3.94 +PK$NUM_PEAK: 87 +PK$PEAK: m/z int. rel.int. + 79.0524 699.8 97 + 81.0684 64.5 8 + 83.0487 244.1 33 + 91.0538 700.6 97 + 93.0684 132.6 18 + 95.0847 119.2 16 + 97.0643 7187 999 + 101.0585 214.5 29 + 105.0703 238 33 + 107.085 101 14 + 109.0638 6026.2 837 + 116.1058 256.3 35 + 117.0684 40.9 5 + 119.085 655.6 91 + 121.062 246.3 34 + 121.1009 529.9 73 + 123.0787 520.9 72 + 131.0852 155.7 21 + 133.1007 552.3 76 + 135.0781 100.6 13 + 135.1174 239.4 33 + 143.0856 79.8 11 + 145.1008 579.7 80 + 149.0953 151.4 21 + 155.082 118 16 + 156.0925 115.2 16 + 157.1005 191 26 + 159.0789 128 17 + 159.1164 548.4 76 + 161.0946 101.1 14 + 161.1299 165 22 + 163.1094 221.9 30 + 169.0989 61.6 8 + 171.0784 93 12 + 173.0944 234.1 32 + 173.1288 194.8 27 + 175.1084 164.4 22 + 181.0987 75.2 10 + 183.0782 266.7 37 + 183.1137 408 56 + 185.1333 275.5 38 + 186.1053 74.1 10 + 187.1102 223.3 31 + 187.1468 283.2 39 + 189.1251 391.2 54 + 191.1398 95.1 13 + 195.1354 181.9 25 + 196.1203 49.3 6 + 199.1476 29.8 4 + 201.1229 188.1 26 + 203.1411 128.8 17 + 207.1174 51.2 7 + 211.1512 288.9 40 + 212.155 116 16 + 213.165 261.7 36 + 215.1036 140.4 19 + 221.1331 86.3 11 + 223.1497 102.7 14 + 225.1638 320.3 44 + 235.1439 103.9 14 + 237.1641 68 9 + 239.1416 129.1 17 + 246.1356 169.3 23 + 249.1601 100.2 13 + 250.1335 91.6 12 + 251.1789 310.4 43 + 252.186 92.7 12 + 253.1586 194.2 27 + 253.1929 237.5 33 + 255.139 160.7 22 + 260.1581 228.3 31 + 263.1426 130.1 18 + 265.1949 118.6 16 + 267.1746 168.5 23 + 269.1885 120 16 + 271.2012 332.5 46 + 275.1807 82.3 11 + 281.1853 156.5 21 + 282.1931 75.4 10 + 283.1678 75 10 + 283.2082 140 19 + 293.19 346.8 48 + 299.2034 67.4 9 + 302.219 69.1 9 + 311.2017 725 100 + 312.2069 32.4 4 + 347.2203 1447.5 201 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103109_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103109_FB57.txt new file mode 100644 index 00000000000..0360ee3ded9 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103109_FB57.txt @@ -0,0 +1,160 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103109_FB57 +RECORD_TITLE: 11-Deoxycortisol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1031 +CH$NAME: 11-Deoxycortisol +CH$NAME: Reichsteins Substance S +CH$NAME: 17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O4 +CH$EXACT_MASS: 346.2144 +CH$SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C +CH$IUPAC: InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3 +CH$LINK: CAS 152-58-9 +CH$LINK: CHEBI 125417 +CH$LINK: PUBCHEM CID:227112 +CH$LINK: INCHIKEY WHBHBVVOGNECLV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 197564 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-348 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 415.2125 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.2217 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 68760 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4j-6900000000-9d818fce5a93f5efeb1b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 1 77.0386 0.8 + 79.054 C6H7+ 1 79.0542 -3.26 + 81.0708 C6H9+ 1 81.0699 11.41 + 82.0414 C5H6O+ 1 82.0413 0.55 + 83.0494 C5H7O+ 1 83.0491 3.58 + 91.0565 C7H7+ 1 91.0542 24.45 + 94.0391 C6H6O+ 1 94.0413 -23.7 + 95.0484 C6H7O+ 1 95.0491 -7.48 + 95.0855 C7H11+ 1 95.0855 -0.38 + 97.0647 C6H9O+ 1 97.0648 -0.88 + 105.0711 C8H9+ 1 105.0699 12.06 + 107.0498 C7H7O+ 1 107.0491 6.1 + 107.0832 C8H11+ 1 107.0855 -21.6 + 109.0647 C7H9O+ 1 109.0648 -0.86 + 115.054 C9H7+ 1 115.0542 -1.86 + 117.0679 C9H9+ 1 117.0699 -17.23 + 119.0841 C9H11+ 1 119.0855 -11.99 + 121.0669 C8H9O+ 1 121.0648 17.32 + 121.0998 C9H13+ 1 121.1012 -11 + 123.0804 C8H11O+ 1 123.0804 -0.69 + 128.0616 C10H8+ 1 128.0621 -3.27 + 129.0676 C10H9+ 1 129.0699 -17.27 + 131.0865 C10H11+ 1 131.0855 7.1 + 133.0636 C9H9O+ 1 133.0648 -8.8 + 133.1005 C10H13+ 1 133.1012 -5.41 + 142.0795 C11H10+ 1 142.0777 12.42 + 143.0859 C11H11+ 1 143.0855 2.75 + 144.0937 C11H12+ 1 144.0934 2.58 + 145.1016 C11H13+ 1 145.1012 2.6 + 147.0821 C10H11O+ 1 147.0804 11 + 147.1151 C11H15+ 1 147.1168 -11.79 + 155.0854 C12H11+ 1 155.0855 -0.65 + 157.0999 C12H13+ 1 157.1012 -8.26 + 159.1164 C12H15+ 1 159.1168 -2.41 + 161.0947 C11H13O+ 1 161.0961 -8.66 + 163.1488 C12H19+ 1 163.1481 3.98 + 165.0687 C13H9+ 1 165.0699 -7.27 + 167.0847 C13H11+ 1 167.0855 -5.07 + 169.1017 C13H13+ 1 169.1012 3.31 + 171.1129 C13H15+ 1 171.1168 -23.14 + 175.1497 C13H19+ 1 175.1481 8.89 + 177.1246 C12H17O+ 1 177.1274 -15.82 + 179.0842 C14H11+ 1 179.0855 -7.38 + 184.1228 C14H16+ 1 184.1247 -10.04 + 185.1001 C13H13O+ 1 185.0961 21.91 + 185.1334 C14H17+ 1 185.1325 5.16 + 187.1462 C14H19+ 1 187.1481 -10.13 + 195.117 C15H15+ 1 195.1168 0.87 + 198.1292 C11H18O3+ 1 198.125 20.75 + 199.1465 C15H19+ 1 199.1481 -8.33 + 209.1323 C16H17+ 1 209.1325 -0.79 + 210.1353 C16H18+ 1 210.1403 -23.97 + 213.1651 C16H21+ 1 213.1638 6.14 + 225.1276 C16H17O+ 1 225.1274 0.98 + 237.1641 C18H21+ 1 237.1638 1.28 + 255.1767 C18H23O+ 1 255.1743 9.18 +PK$NUM_PEAK: 56 +PK$PEAK: m/z int. rel.int. + 77.0386 287.1 75 + 79.054 1008.6 266 + 81.0708 1141.4 302 + 82.0414 142.6 37 + 83.0494 519.5 137 + 91.0565 310 82 + 94.0391 46.7 12 + 95.0484 172.5 45 + 95.0855 666.4 176 + 97.0647 3773.8 999 + 105.0711 475.7 125 + 107.0498 132.9 35 + 107.0832 56.4 14 + 109.0647 3424.6 906 + 115.054 69 18 + 117.0679 123 32 + 119.0841 272.3 72 + 121.0669 346.5 91 + 121.0998 173.4 45 + 123.0804 650.9 172 + 128.0616 151.2 40 + 129.0676 140.3 37 + 131.0865 353 93 + 133.0636 190 50 + 133.1005 259.4 68 + 142.0795 181.9 48 + 143.0859 169.4 44 + 144.0937 281.1 74 + 145.1016 320.4 84 + 147.0821 281.4 74 + 147.1151 292.7 77 + 155.0854 398.3 105 + 157.0999 314 83 + 159.1164 383.3 101 + 161.0947 82.9 21 + 163.1488 85.1 22 + 165.0687 49.6 13 + 167.0847 121.6 32 + 169.1017 177.5 46 + 171.1129 193.7 51 + 175.1497 104.4 27 + 177.1246 107.7 28 + 179.0842 122.1 32 + 184.1228 113.3 30 + 185.1001 89.5 23 + 185.1334 166.6 44 + 187.1462 97.8 25 + 195.117 185.8 49 + 198.1292 45.4 12 + 199.1465 70.7 18 + 209.1323 67.6 17 + 210.1353 75.8 20 + 213.1651 178.8 47 + 225.1276 193.6 51 + 237.1641 259.6 68 + 255.1767 51.6 13 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103128_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103128_B8BB.txt new file mode 100644 index 00000000000..f332c6ce40b --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103128_B8BB.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103128_B8BB +RECORD_TITLE: 11-Deoxycortisol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1031 +CH$NAME: 11-Deoxycortisol +CH$NAME: Reichsteins Substance S +CH$NAME: 17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O4 +CH$EXACT_MASS: 346.2144 +CH$SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C +CH$IUPAC: InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3 +CH$LINK: CAS 152-58-9 +CH$LINK: CHEBI 125417 +CH$LINK: PUBCHEM CID:227112 +CH$LINK: INCHIKEY WHBHBVVOGNECLV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 197564 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94-1665 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.237 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 357.1895 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.2071 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21494 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014j-0059000000-8287819aef776ef90371 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 196.1291 C15H16- 1 196.1257 16.88 + 271.1707 C18H23O2- 1 271.1704 1.33 + 273.1834 C18H25O2- 1 273.186 -9.55 + 284.1452 C18H20O3- 1 284.1418 12.06 + 286.1897 C19H26O2- 1 286.1938 -14.31 + 299.1659 C19H23O3- 1 299.1653 2.05 + 300.172 C19H24O3- 1 300.1731 -3.81 + 313.1796 C20H25O3- 1 313.1809 -4.28 + 315.1951 C20H27O3- 1 315.1966 -4.61 + 316.1992 C20H28O3- 1 316.2044 -16.55 + 317.0815 C20H13O4- 1 317.0819 -1.29 + 327.1983 C21H27O3- 1 327.1966 5.25 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 196.1291 64 67 + 271.1707 62 65 + 273.1834 192.1 202 + 284.1452 14 14 + 286.1897 63.4 66 + 299.1659 736.8 777 + 300.172 29.4 30 + 313.1796 85.5 90 + 315.1951 946.7 999 + 316.1992 263.5 278 + 317.0815 79 83 + 327.1983 222.2 234 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103129_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103129_9C9C.txt new file mode 100644 index 00000000000..0c5203d063a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103129_9C9C.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103129_9C9C +RECORD_TITLE: 11-Deoxycortisol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1031 +CH$NAME: 11-Deoxycortisol +CH$NAME: Reichsteins Substance S +CH$NAME: 17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O4 +CH$EXACT_MASS: 346.2144 +CH$SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C +CH$IUPAC: InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3 +CH$LINK: CAS 152-58-9 +CH$LINK: CHEBI 125417 +CH$LINK: PUBCHEM CID:227112 +CH$LINK: INCHIKEY WHBHBVVOGNECLV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 197564 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1674 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.335 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.2071 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10534 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-006x-9800000000-221a63bfec7c4889bc68 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.1041 CH16O4- 1 92.1054 -14.28 + 172.1222 C13H16- 1 172.1257 -20.33 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 92.1041 26.3 999 + 172.1222 25.4 963 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103129_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103129_9CB7.txt new file mode 100644 index 00000000000..1762822aa48 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103129_9CB7.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103129_9CB7 +RECORD_TITLE: 11-Deoxycortisol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1031 +CH$NAME: 11-Deoxycortisol +CH$NAME: Reichsteins Substance S +CH$NAME: 17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O4 +CH$EXACT_MASS: 346.2144 +CH$SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C +CH$IUPAC: InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3 +CH$LINK: CAS 152-58-9 +CH$LINK: CHEBI 125417 +CH$LINK: PUBCHEM CID:227112 +CH$LINK: INCHIKEY WHBHBVVOGNECLV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 197564 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1632 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.241 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 357.1902 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.2071 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27043 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014i-0019000000-e72c7c0cc368b0f5c02c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 85.0281 C4H5O2- 1 85.0295 -16.2 + 271.1674 C18H23O2- 1 271.1704 -10.89 + 273.1881 C18H25O2- 1 273.186 7.55 + 299.1682 C19H23O3- 1 299.1653 9.93 + 299.2083 C20H27O2- 1 299.2017 22.34 + 300.1692 C19H24O3- 1 300.1731 -13.13 + 302.1827 C19H26O3- 1 302.1887 -20.08 + 315.1971 C20H27O3- 1 315.1966 1.6 + 316.2033 C20H28O3- 1 316.2044 -3.36 + 327.1946 C21H27O3- 1 327.1966 -5.96 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 85.0281 122.2 65 + 271.1674 88.3 47 + 273.1881 92.1 49 + 299.1682 115.1 61 + 299.2083 18 9 + 300.1692 74.6 40 + 302.1827 197.6 106 + 315.1971 1857.2 999 + 316.2033 176.2 94 + 327.1946 117 62 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103132_3B51.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103132_3B51.txt new file mode 100644 index 00000000000..a8265acdec8 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103132_3B51.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103132_3B51 +RECORD_TITLE: 11-Deoxycortisol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1031 +CH$NAME: 11-Deoxycortisol +CH$NAME: Reichsteins Substance S +CH$NAME: 17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O4 +CH$EXACT_MASS: 346.2144 +CH$SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C +CH$IUPAC: InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3 +CH$LINK: CAS 152-58-9 +CH$LINK: CHEBI 125417 +CH$LINK: PUBCHEM CID:227112 +CH$LINK: INCHIKEY WHBHBVVOGNECLV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 197564 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 82-1698 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.241 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 357.1902 +MS$FOCUSED_ION: PRECURSOR_M/Z 405.2283 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 174989 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014i-0009000000-ffa0b429027a3e24646c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 115.1197 H19O6- 1 115.1187 8.84 + 127.0023 C5H3O4- 1 127.0037 -10.95 + 147.0819 C10H11O- 1 147.0815 2.43 + 183.0659 C9H11O4- 1 183.0663 -2.36 + 209.0644 C14H9O2- 1 209.0608 17.14 + 266.0642 C16H10O4- 1 266.0585 21.62 + 271.1717 C18H23O2- 1 271.1704 5.11 + 285.1883 C19H25O2- 1 285.186 8.22 + 286.064 C19H10O3- 1 286.0635 1.62 + 286.1877 C19H26O2- 1 286.1938 -21.47 + 297.1508 C19H21O3- 1 297.1496 4.04 + 299.1652 C19H23O3- 1 299.1653 -0.29 + 300.1718 C19H24O3- 1 300.1731 -4.24 + 313.2567 C22H33O- 1 313.2537 9.73 + 314.1118 C18H18O5- 1 314.116 -13.25 + 315.1973 C20H27O3- 1 315.1966 2.23 + 316.2016 C20H28O3- 1 316.2044 -8.77 + 317.2344 C17H33O5- 1 317.2333 3.29 + 323.2211 C19H31O4- 1 323.2228 -5.09 + 327.1956 C21H27O3- 1 327.1966 -2.82 + 328.2041 C21H28O3- 1 328.2044 -0.74 + 345.2047 C21H29O4- 1 345.2071 -7.15 + 387.1849 C22H27O6- 1 387.1813 9.31 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 115.1197 30 1 + 127.0023 129.6 6 + 147.0819 51 2 + 183.0659 60 3 + 209.0644 61 3 + 266.0642 31.1 1 + 271.1717 45.8 2 + 285.1883 381.3 19 + 286.064 59.3 2 + 286.1877 81 4 + 297.1508 112.9 5 + 299.1652 422.7 21 + 300.1718 110.1 5 + 313.2567 42.4 2 + 314.1118 47.1 2 + 315.1973 19862 999 + 316.2016 2841.7 142 + 317.2344 24.3 1 + 323.2211 282.5 14 + 327.1956 574.6 28 + 328.2041 33.3 1 + 345.2047 140 7 + 387.1849 36.4 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103133_187B.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103133_187B.txt new file mode 100644 index 00000000000..2647d02613c --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103133_187B.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103133_187B +RECORD_TITLE: 11-Deoxycortisol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1031 +CH$NAME: 11-Deoxycortisol +CH$NAME: Reichsteins Substance S +CH$NAME: 17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O4 +CH$EXACT_MASS: 346.2144 +CH$SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C +CH$IUPAC: InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3 +CH$LINK: CAS 152-58-9 +CH$LINK: CHEBI 125417 +CH$LINK: PUBCHEM CID:227112 +CH$LINK: INCHIKEY WHBHBVVOGNECLV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 197564 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1674 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.239 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 357.1899 +MS$FOCUSED_ION: PRECURSOR_M/Z 405.2283 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 70651 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0193000000-432e520842ed7f780e0e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 123.081 C8H11O- 1 123.0815 -4.7 + 125.059 C7H9O2- 1 125.0608 -14.04 + 135.0796 C9H11O- 1 135.0815 -14.01 + 173.1007 C5H17O6- 2 173.1031 -13.8 + 175.0751 C11H11O2- 1 175.0765 -7.77 + 175.1141 C12H15O- 1 175.1128 7.17 + 175.1343 C9H19O3- 1 175.134 2.05 + 184.085 C13H12O- 1 184.0894 -23.59 + 195.0826 C14H11O- 2 195.0815 5.3 + 225.1264 C16H17O- 1 225.1285 -9.27 + 241.2141 C15H29O2- 1 241.2173 -13.38 + 268.1475 C18H20O2- 1 268.1469 2.41 + 269.1541 C18H21O2- 1 269.1547 -2.17 + 270.2052 C12H30O6- 2 270.2048 1.65 + 271.1698 C18H23O2- 1 271.1704 -1.9 + 281.1548 C19H21O2- 1 281.1547 0.4 + 283.1678 C19H23O2- 1 283.1704 -9.16 + 285.1836 C19H25O2- 1 285.186 -8.26 + 286.188 C19H26O2- 1 286.1938 -20.23 + 295.1267 C19H19O3- 1 295.134 -24.79 + 297.1488 C19H21O3- 1 297.1496 -2.74 + 297.183 C20H25O2- 1 297.186 -10.09 + 297.2602 C22H33- 1 297.2588 4.9 + 299.1661 C19H23O3- 1 299.1653 2.83 + 300.167 C19H24O3- 1 300.1731 -20.36 + 300.2132 C20H28O2- 1 300.2095 12.56 + 305.0229 C21H5O3- 1 305.0244 -5.12 + 313.1781 C20H25O3- 1 313.1809 -9.01 + 313.2438 C18H33O4- 1 313.2384 17.23 + 315.1962 C20H27O3- 1 315.1966 -1.09 + 316.2019 C20H28O3- 1 316.2044 -7.98 + 327.1973 C21H27O3- 1 327.1966 2.35 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 123.081 321.5 53 + 125.059 126.7 21 + 135.0796 81.4 13 + 173.1007 208.3 34 + 175.0751 281.1 46 + 175.1141 126.9 21 + 175.1343 40.8 6 + 184.085 46.5 7 + 195.0826 93.8 15 + 225.1264 82.6 13 + 241.2141 70 11 + 268.1475 41.7 6 + 269.1541 140.3 23 + 270.2052 28.4 4 + 271.1698 361.8 60 + 281.1548 261.7 43 + 283.1678 188 31 + 285.1836 198 33 + 286.188 175.3 29 + 295.1267 60.2 10 + 297.1488 273.9 45 + 297.183 179.3 29 + 297.2602 14.9 2 + 299.1661 5987.7 999 + 300.167 925.3 154 + 300.2132 73.9 12 + 305.0229 14 2 + 313.1781 98.6 16 + 313.2438 29.2 4 + 315.1962 1441 240 + 316.2019 149 24 + 327.1973 51 8 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103133_D0B8.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103133_D0B8.txt new file mode 100644 index 00000000000..404198f392c --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103133_D0B8.txt @@ -0,0 +1,94 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103133_D0B8 +RECORD_TITLE: 11-Deoxycortisol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1031 +CH$NAME: 11-Deoxycortisol +CH$NAME: Reichsteins Substance S +CH$NAME: 17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O4 +CH$EXACT_MASS: 346.2144 +CH$SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4(C(=O)CO)O)C +CH$IUPAC: InChI=1S/C21H30O4/c1-19-8-5-14(23)11-13(19)3-4-15-16(19)6-9-20(2)17(15)7-10-21(20,25)18(24)12-22/h11,15-17,22,25H,3-10,12H2,1-2H3 +CH$LINK: CAS 152-58-9 +CH$LINK: CHEBI 125417 +CH$LINK: PUBCHEM CID:227112 +CH$LINK: INCHIKEY WHBHBVVOGNECLV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 197564 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1697 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.214 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 357.1898 +MS$FOCUSED_ION: PRECURSOR_M/Z 405.2283 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 252340 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014i-0009000000-43759bf7f44f29d25b6e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 175.074 C11H11O2- 1 175.0765 -14.08 + 194.0938 C11H14O3- 1 194.0948 -5.63 + 195.084 C14H11O- 2 195.0815 12.51 + 209.0831 C11H13O4- 1 209.0819 5.67 + 210.0691 C14H10O2- 1 210.0686 2.06 + 225.1284 C16H17O- 1 225.1285 -0.41 + 242.0362 C17H6O2- 1 242.0373 -4.68 + 255.2317 C16H31O2- 1 255.233 -4.79 + 283.1674 C19H23O2- 1 283.1704 -10.36 + 285.1843 C19H25O2- 1 285.186 -5.82 + 286.1968 C19H26O2- 1 286.1938 10.34 + 297.1852 C20H25O2- 1 297.186 -2.61 + 299.1662 C19H23O3- 1 299.1653 3.15 + 300.1683 C19H24O3- 1 300.1731 -15.89 + 313.1798 C20H25O3- 1 313.1809 -3.66 + 313.2144 C21H29O2- 1 313.2173 -9.28 + 314.1739 C16H26O6- 2 314.1735 1.37 + 315.1969 C20H27O3- 1 315.1966 0.96 + 316.2007 C20H28O3- 1 316.2044 -11.57 + 327.1977 C21H27O3- 1 327.1966 3.56 + 328.2006 C21H28O3- 1 328.2044 -11.5 + 358.1793 C21H26O5- 1 358.1786 1.92 + 359.1926 C21H27O5- 1 359.1864 17.38 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 175.074 167.9 5 + 194.0938 58.1 1 + 195.084 124.8 4 + 209.0831 93.6 3 + 210.0691 87.2 2 + 225.1284 168.8 5 + 242.0362 63.9 2 + 255.2317 52.4 1 + 283.1674 62.3 2 + 285.1843 409.5 13 + 286.1968 55.8 1 + 297.1852 57 1 + 299.1662 1805.6 58 + 300.1683 356.7 11 + 313.1798 192.7 6 + 313.2144 65.4 2 + 314.1739 50.9 1 + 315.1969 30583.6 999 + 316.2007 3928.2 128 + 327.1977 1298 42 + 328.2006 255.4 8 + 358.1793 138.1 4 + 359.1926 35 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103206_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103206_EF88.txt new file mode 100644 index 00000000000..8af60dd8bad --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103206_EF88.txt @@ -0,0 +1,313 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103206_EF88 +RECORD_TITLE: Corticosterone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1032 +CH$NAME: Corticosterone +CH$NAME: (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O4 +CH$EXACT_MASS: 346.2144 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O +CH$IUPAC: InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 +CH$LINK: CAS 50-22-6 +CH$LINK: CHEBI 16827 +CH$LINK: KEGG C02140 +CH$LINK: LIPIDMAPS LMST02030186 +CH$LINK: PUBCHEM CID:5753 +CH$LINK: INCHIKEY OMFXVFTZEKFJBZ-HJTSIMOOSA-N +CH$LINK: CHEMSPIDER 5550 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1115 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.184 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 347.2222 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.2217 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 160219 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00dj-1930000000-042c37fc4e1c49d93b18 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0481 C4H7O+ 1 71.0491 -14.29 + 77.0374 C6H5+ 1 77.0386 -14.79 + 79.0535 C6H7+ 1 79.0542 -8.7 + 81.0697 C6H9+ 1 81.0699 -2.75 + 83.05 C5H7O+ 1 83.0491 9.86 + 83.0844 C6H11+ 1 83.0855 -12.97 + 87.0441 C4H7O2+ 1 87.0441 0.52 + 93.0695 C7H9+ 1 93.0699 -4.14 + 95.0853 C7H11+ 1 95.0855 -1.94 + 97.0642 C6H9O+ 1 97.0648 -6.27 + 101.0606 C5H9O2+ 1 101.0597 8.97 + 103.0521 C8H7+ 1 103.0542 -20.16 + 105.0696 C8H9+ 1 105.0699 -2.51 + 107.0857 C8H11+ 1 107.0855 1.59 + 109.0635 C7H9O+ 1 109.0648 -12.28 + 113.0584 C6H9O2+ 1 113.0597 -11.79 + 115.0556 C9H7+ 1 115.0542 11.7 + 117.0688 C9H9+ 1 117.0699 -9.47 + 119.0853 C9H11+ 1 119.0855 -1.6 + 121.0642 C8H9O+ 1 121.0648 -4.62 + 123.0792 C8H11O+ 1 123.0804 -10.16 + 128.0611 C10H8+ 1 128.0621 -7.35 + 129.0679 C10H9+ 1 129.0699 -14.96 + 129.0896 C7H13O2+ 1 129.091 -10.54 + 131.0865 C10H11+ 1 131.0855 7.54 + 133.0999 C10H13+ 1 133.1012 -9.52 + 135.0797 C9H11O+ 1 135.0804 -5.12 + 135.1142 C10H15+ 1 135.1168 -19.47 + 137.0958 C9H13O+ 1 137.0961 -2.39 + 139.1111 C9H15O+ 1 139.1117 -4.27 + 141.0699 C11H9+ 1 141.0699 0.39 + 143.0843 C11H11+ 1 143.0855 -8.42 + 144.0902 C11H12+ 1 144.0934 -22.02 + 145.0671 C10H9O+ 1 145.0648 15.6 + 145.0997 C11H13+ 1 145.1012 -10.12 + 146.1067 C11H14+ 1 146.109 -16.03 + 147.08 C10H11O+ 1 147.0804 -3.12 + 147.1164 C11H15+ 1 147.1168 -3.16 + 149.0925 C10H13O+ 1 149.0961 -24.41 + 152.0598 C12H8+ 1 152.0621 -14.73 + 153.0664 C12H9+ 1 153.0699 -22.88 + 153.0909 C9H13O2+ 1 153.091 -0.59 + 155.085 C12H11+ 1 155.0855 -3.3 + 157.1016 C12H13+ 1 157.1012 2.63 + 158.1074 C12H14+ 1 158.109 -10.23 + 159.0797 C11H11O+ 1 159.0804 -4.45 + 159.1147 C12H15+ 1 159.1168 -13.26 + 161.095 C11H13O+ 1 161.0961 -6.51 + 161.1301 C12H17+ 1 161.1325 -14.52 + 163.1101 C11H15O+ 1 163.1117 -10.17 + 165.0686 C13H9+ 1 165.0699 -7.74 + 169.1006 C13H13+ 1 169.1012 -3.32 + 171.116 C13H15+ 1 171.1168 -5 + 173.0946 C12H13O+ 1 173.0961 -8.83 + 175.1103 C12H15O+ 1 175.1117 -8.5 + 175.1485 C13H19+ 1 175.1481 2.14 + 176.119 C12H16O+ 1 176.1196 -3.32 + 177.1237 C12H17O+ 1 177.1274 -21.04 + 181.0991 C14H13+ 1 181.1012 -11.42 + 182.0743 C13H10O+ 1 182.0726 9 + 182.105 C14H14+ 1 182.109 -22.03 + 183.1156 C14H15+ 1 183.1168 -6.74 + 185.1281 C14H17+ 1 185.1325 -23.44 + 187.1104 C13H15O+ 1 187.1117 -7.27 + 187.1461 C14H19+ 1 187.1481 -10.92 + 189.1265 C13H17O+ 1 189.1274 -4.63 + 193.119 C12H17O2+ 1 193.1223 -17.31 + 195.1126 C15H15+ 1 195.1168 -21.43 + 197.1325 C15H17+ 1 197.1325 0.28 + 199.1124 C14H15O+ 1 199.1117 3.09 + 201.1243 C14H17O+ 1 201.1274 -15.51 + 201.1623 C15H21+ 1 201.1638 -7.39 + 202.1325 C14H18O+ 1 202.1352 -13.5 + 203.1059 C13H15O2+ 1 203.1067 -3.7 + 207.112 C16H15+ 1 207.1168 -23.33 + 207.139 C13H19O2+ 1 207.138 5.19 + 209.1317 C16H17+ 1 209.1325 -3.52 + 211.1115 C15H15O+ 1 211.1117 -1.17 + 211.1437 C16H19+ 1 211.1481 -20.92 + 215.1426 C15H19O+ 1 215.143 -2.17 + 216.1462 C15H20O+ 1 216.1509 -21.54 + 220.1243 C17H16+ 1 220.1247 -1.62 + 221.1337 C17H17+ 1 221.1325 5.36 + 223.1123 C16H15O+ 1 223.1117 2.39 + 223.1443 C17H19+ 1 223.1481 -17.08 + 225.1642 C17H21+ 1 225.1638 1.73 + 226.171 C17H22+ 1 226.1716 -2.44 + 227.1408 C16H19O+ 1 227.143 -9.77 + 227.18 C17H23+ 1 227.1794 2.71 + 229.1559 C16H21O+ 1 229.1587 -12.02 + 232.1218 C18H16+ 1 232.1247 -12.31 + 233.1329 C18H17+ 1 233.1325 1.8 + 235.1466 C18H19+ 1 235.1481 -6.37 + 237.1589 C18H21+ 1 237.1638 -20.41 + 238.1612 C14H22O3+ 1 238.1563 20.45 + 239.1387 C17H19O+ 1 239.143 -17.99 + 241.1577 C17H21O+ 1 241.1587 -4.24 + 241.1942 C18H25+ 1 241.1951 -3.52 + 243.174 C17H23O+ 1 243.1743 -1.49 + 245.1489 C16H21O2+ 1 245.1536 -19.1 + 247.1465 C19H19+ 1 247.1481 -6.52 + 249.1612 C19H21+ 1 249.1638 -10.45 + 250.1699 C19H22+ 1 250.1716 -6.75 + 251.1756 C19H23+ 1 251.1794 -15.14 + 252.1514 C18H20O+ 1 252.1509 2.01 + 252.1875 C19H24+ 1 252.1873 1.11 + 253.1564 C18H21O+ 1 253.1587 -8.95 + 253.1904 C19H25+ 1 253.1951 -18.45 + 255.1747 C18H23O+ 1 255.1743 1.47 + 263.1772 C20H23+ 1 263.1794 -8.64 + 265.1569 C19H21O+ 1 265.1587 -6.76 + 265.1937 C20H25+ 1 265.1951 -5.26 + 266.1056 C21H14+ 1 266.109 -12.74 + 267.1755 C19H23O+ 1 267.1743 4.44 + 269.1562 C18H21O2+ 1 269.1536 9.74 + 269.1931 C19H25O+ 1 269.19 11.7 + 271.1668 C18H23O2+ 1 271.1693 -9.08 + 271.2031 C19H27O+ 1 271.2056 -9.52 + 272.1731 C18H24O2+ 1 272.1771 -14.79 + 275.1774 C21H23+ 1 275.1794 -7.41 + 276.1847 C21H24+ 1 276.1873 -9.07 + 281.1952 C20H25O+ 1 281.19 18.52 + 283.203 C20H27O+ 1 283.2056 -9.35 + 285.1919 C19H25O2+ 1 285.1849 24.49 + 287.2006 C19H27O2+ 1 287.2006 0.23 + 293.1909 C21H25O+ 1 293.19 3.23 + 294.1896 C17H26O4+ 1 294.1826 23.91 + 299.167 C19H23O3+ 1 299.1642 9.51 + 299.1982 C20H27O2+ 1 299.2006 -7.88 + 311.2002 C21H27O2+ 1 311.2006 -1.06 + 329.2107 C21H29O3+ 1 329.2111 -1.38 + 347.2223 C21H31O4+ 1 347.2217 1.7 +PK$NUM_PEAK: 132 +PK$PEAK: m/z int. rel.int. + 71.0481 275 69 + 77.0374 154.9 38 + 79.0535 706.5 177 + 81.0697 692 173 + 83.05 245 61 + 83.0844 184.4 46 + 87.0441 255.1 64 + 93.0695 890.4 223 + 95.0853 886.4 222 + 97.0642 1629.4 409 + 101.0606 534.5 134 + 103.0521 63 15 + 105.0696 666.3 167 + 107.0857 527 132 + 109.0635 540.1 135 + 113.0584 34 8 + 115.0556 229.5 57 + 117.0688 432.8 108 + 119.0853 1257.7 316 + 121.0642 3973.8 999 + 123.0792 1358.6 341 + 128.0611 167.5 42 + 129.0679 323 81 + 129.0896 223.2 56 + 131.0865 516.9 129 + 133.0999 782.4 196 + 135.0797 992.1 249 + 135.1142 324 81 + 137.0958 65.3 16 + 139.1111 77.9 19 + 141.0699 250.3 62 + 143.0843 902.8 226 + 144.0902 299.4 75 + 145.0671 75.9 19 + 145.0997 838.9 210 + 146.1067 118 29 + 147.08 1249.6 314 + 147.1164 763.8 192 + 149.0925 213.6 53 + 152.0598 77.7 19 + 153.0664 99.2 24 + 153.0909 88.4 22 + 155.085 515 129 + 157.1016 493.7 124 + 158.1074 69.7 17 + 159.0797 131.3 33 + 159.1147 699.4 175 + 161.095 470.2 118 + 161.1301 669 168 + 163.1101 240.1 60 + 165.0686 61.9 15 + 169.1006 392.8 98 + 171.116 778.1 195 + 173.0946 296.8 74 + 175.1103 570 143 + 175.1485 85.1 21 + 176.119 216.2 54 + 177.1237 204.2 51 + 181.0991 100.9 25 + 182.0743 63.3 15 + 182.105 119.2 29 + 183.1156 245.9 61 + 185.1281 65.2 16 + 187.1104 200.4 50 + 187.1461 437.4 109 + 189.1265 1124.6 282 + 193.119 38.2 9 + 195.1126 220 55 + 197.1325 107 26 + 199.1124 109.8 27 + 201.1243 112.1 28 + 201.1623 62.7 15 + 202.1325 81.6 20 + 203.1059 154.7 38 + 207.112 202.3 50 + 207.139 151.3 38 + 209.1317 436.6 109 + 211.1115 408.9 102 + 211.1437 224.1 56 + 215.1426 431.9 108 + 216.1462 67.3 16 + 220.1243 81.1 20 + 221.1337 70.1 17 + 223.1123 41 10 + 223.1443 251.4 63 + 225.1642 299.7 75 + 226.171 37.2 9 + 227.1408 94.9 23 + 227.18 213.3 53 + 229.1559 413.7 103 + 232.1218 78.6 19 + 233.1329 228.1 57 + 235.1466 443.9 111 + 237.1589 120.1 30 + 238.1612 93.7 23 + 239.1387 89.8 22 + 241.1577 192.1 48 + 241.1942 199.9 50 + 243.174 233.1 58 + 245.1489 98.5 24 + 247.1465 325.4 81 + 249.1612 101.5 25 + 250.1699 157.3 39 + 251.1756 316.6 79 + 252.1514 50 12 + 252.1875 117.5 29 + 253.1564 171.9 43 + 253.1904 60.2 15 + 255.1747 300 75 + 263.1772 64.8 16 + 265.1569 148.7 37 + 265.1937 478.6 120 + 266.1056 40.3 10 + 267.1755 128.5 32 + 269.1562 325.1 81 + 269.1931 238.4 59 + 271.1668 106.5 26 + 271.2031 154.3 38 + 272.1731 37.1 9 + 275.1774 422.3 106 + 276.1847 48.1 12 + 281.1952 134.9 33 + 283.203 304.4 76 + 285.1919 35.9 9 + 287.2006 116.5 29 + 293.1909 216 54 + 294.1896 26.4 6 + 299.167 83.4 20 + 299.1982 47.3 11 + 311.2002 1236.3 310 + 329.2107 876.2 220 + 347.2223 611.7 153 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103206_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103206_F638.txt new file mode 100644 index 00000000000..c727893e1a0 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103206_F638.txt @@ -0,0 +1,303 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103206_F638 +RECORD_TITLE: Corticosterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1032 +CH$NAME: Corticosterone +CH$NAME: (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O4 +CH$EXACT_MASS: 346.2144 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O +CH$IUPAC: InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 +CH$LINK: CAS 50-22-6 +CH$LINK: CHEBI 16827 +CH$LINK: KEGG C02140 +CH$LINK: LIPIDMAPS LMST02030186 +CH$LINK: PUBCHEM CID:5753 +CH$LINK: INCHIKEY OMFXVFTZEKFJBZ-HJTSIMOOSA-N +CH$LINK: CHEMSPIDER 5550 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1009 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 347.2228 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.2217 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 165850 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-1859000000-9e9c444a8cb5b1c914e4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0475 C4H7O+ 1 71.0491 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147.0801 C10H11O+ 1 147.0804 -2.22 + 147.1181 C11H15+ 1 147.1168 8.77 + 149.0957 C10H13O+ 1 149.0961 -2.35 + 152.0609 C12H8+ 1 152.0621 -7.27 + 153.0899 C9H13O2+ 1 153.091 -7.12 + 155.0836 C12H11+ 1 155.0855 -12.32 + 156.0961 C12H12+ 1 156.0934 17.8 + 157.1007 C12H13+ 1 157.1012 -3.07 + 159.1157 C12H15+ 1 159.1168 -7.21 + 161.0952 C11H13O+ 1 161.0961 -5.28 + 163.1131 C11H15O+ 1 163.1117 8.19 + 165.0903 C10H13O2+ 1 165.091 -4.13 + 169.1025 C13H13+ 1 169.1012 7.98 + 170.1061 C13H14+ 1 170.109 -17.27 + 171.1161 C13H15+ 1 171.1168 -4.5 + 173.0947 C12H13O+ 1 173.0961 -8.16 + 173.1317 C13H17+ 1 173.1325 -4.65 + 175.1115 C12H15O+ 1 175.1117 -1.42 + 175.1466 C13H19+ 1 175.1481 -8.86 + 177.1274 C12H17O+ 1 177.1274 0.21 + 179.0812 C14H11+ 1 179.0855 -24.35 + 179.1045 C11H15O2+ 1 179.1067 -12.1 + 185.0962 C13H13O+ 1 185.0961 0.34 + 185.1327 C14H17+ 1 185.1325 1.46 + 186.0638 C12H10O2+ 1 186.0675 -19.96 + 187.1107 C13H15O+ 1 187.1117 -5.46 + 187.1475 C14H19+ 1 187.1481 -3.33 + 189.0895 C12H13O2+ 1 189.091 -7.77 + 189.1275 C13H17O+ 1 189.1274 0.35 + 189.1657 C14H21+ 1 189.1638 10.04 + 190.078 C15H10+ 1 190.0777 1.45 + 191.1417 C13H19O+ 1 191.143 -6.89 + 195.1195 C15H15+ 1 195.1168 13.8 + 195.1388 C12H19O2+ 1 195.138 4.56 + 197.1318 C15H17+ 1 197.1325 -3.32 + 199.1101 C14H15O+ 1 199.1117 -8.28 + 207.1171 C16H15+ 1 207.1168 1.49 + 207.1411 C13H19O2+ 1 207.138 15.36 + 209.1341 C16H17+ 1 209.1325 7.59 + 211.1099 C15H15O+ 1 211.1117 -8.66 + 211.1491 C16H19+ 1 211.1481 4.78 + 212.1149 C15H16O+ 1 212.1196 -21.87 + 212.1528 C16H20+ 1 212.156 -14.93 + 213.1284 C15H17O+ 1 213.1274 4.94 + 213.1641 C16H21+ 1 213.1638 1.48 + 215.1422 C15H19O+ 1 215.143 -3.93 + 219.1403 C14H19O2+ 1 219.138 10.82 + 223.149 C17H19+ 1 223.1481 3.94 + 225.1266 C16H17O+ 1 225.1274 -3.53 + 225.1604 C17H21+ 1 225.1638 -15.01 + 227.1407 C16H19O+ 1 227.143 -10.27 + 229.1571 C16H21O+ 1 229.1587 -6.77 + 233.1559 C15H21O2+ 1 233.1536 9.79 + 235.1484 C18H19+ 1 235.1481 1.12 + 236.1167 C17H16O+ 1 236.1196 -12.35 + 237.1259 C17H17O+ 1 237.1274 -6.36 + 239.1383 C17H19O+ 1 239.143 -19.67 + 241.1037 C19H13+ 1 241.1012 10.35 + 241.1581 C17H21O+ 1 241.1587 -2.52 + 243.1736 C17H23O+ 1 243.1743 -2.85 + 244.1728 C13H24O4+ 1 244.1669 24 + 245.1523 C16H21O2+ 1 245.1536 -5.37 + 247.1478 C19H19+ 1 247.1481 -1.33 + 249.1596 C19H21+ 1 249.1638 -16.93 + 251.145 C18H19O+ 1 251.143 7.89 + 251.1792 C19H23+ 1 251.1794 -1.03 + 252.1852 C19H24+ 1 252.1873 -8.09 + 253.1592 C18H21O+ 1 253.1587 2.1 + 253.1907 C19H25+ 1 253.1951 -17.33 + 258.1388 C20H18+ 1 258.1403 -5.89 + 259.1695 C17H23O2+ 1 259.1693 0.83 + 265.1622 C19H21O+ 1 265.1587 13.16 + 265.1932 C20H25+ 1 265.1951 -7.19 + 266.1995 C20H26+ 1 266.2029 -12.83 + 267.1751 C19H23O+ 1 267.1743 2.89 + 268.1792 C19H24O+ 1 268.1822 -11.12 + 269.1572 C18H21O2+ 1 269.1536 13.5 + 269.19 C19H25O+ 1 269.19 0.21 + 270.1934 C19H26O+ 1 270.1978 -16.48 + 271.2053 C19H27O+ 1 271.2056 -1.14 + 275.1796 C21H23+ 1 275.1794 0.46 + 276.1822 C21H24+ 1 276.1873 -18.24 + 277.1754 C17H25O3+ 1 277.1798 -15.87 + 281.1893 C20H25O+ 1 281.19 -2.56 + 283.1305 C18H19O3+ 1 283.1329 -8.53 + 283.1723 C19H23O2+ 1 283.1693 10.84 + 285.1835 C19H25O2+ 1 285.1849 -5.03 + 287.1999 C19H27O2+ 1 287.2006 -2.4 + 289.1732 C18H25O3+ 1 289.1798 -23.05 + 293.1898 C21H25O+ 1 293.19 -0.77 + 294.1951 C21H26O+ 1 294.1978 -9.25 + 299.1998 C20H27O2+ 1 299.2006 -2.47 + 311.2003 C21H27O2+ 1 311.2006 -0.93 + 312.2044 C21H28O2+ 1 312.2084 -12.62 + 315.1931 C20H27O3+ 1 315.1955 -7.46 + 329.2111 C21H29O3+ 1 329.2111 -0.11 + 347.2215 C21H31O4+ 1 347.2217 -0.62 +PK$NUM_PEAK: 127 +PK$PEAK: m/z int. rel.int. + 71.0475 123.7 11 + 77.0368 49 4 + 79.053 222.4 21 + 83.0492 422.4 40 + 85.0647 87.3 8 + 87.0446 244.3 23 + 89.0587 164.6 15 + 91.0534 220.1 21 + 93.0709 68.2 6 + 95.0862 625.8 60 + 97.0644 822.4 79 + 105.0689 561.9 54 + 107.0472 138.2 13 + 107.0864 201.1 19 + 109.0652 410.6 39 + 111.0431 243 23 + 111.0797 101.1 9 + 119.0858 270.4 26 + 121.065 1565 151 + 123.0803 722.5 70 + 123.1163 169.7 16 + 131.085 403.9 39 + 133.0992 222 21 + 135.0806 888 86 + 135.1166 352.4 34 + 137.0955 315.4 30 + 139.0733 27.4 2 + 143.0866 240.8 23 + 145.0998 603.5 58 + 146.1082 33.9 3 + 147.0801 197.6 19 + 147.1181 366.4 35 + 149.0957 91.3 8 + 152.0609 68.3 6 + 153.0899 268.1 26 + 155.0836 266.4 25 + 156.0961 126.4 12 + 157.1007 363.4 35 + 159.1157 592 57 + 161.0952 397.6 38 + 163.1131 434.7 42 + 165.0903 51.1 4 + 169.1025 343.5 33 + 170.1061 188.3 18 + 171.1161 296 28 + 173.0947 163.8 15 + 173.1317 178.1 17 + 175.1115 94.7 9 + 175.1466 324.9 31 + 177.1274 139.7 13 + 179.0812 130 12 + 179.1045 300.3 29 + 185.0962 96.9 9 + 185.1327 285.8 27 + 186.0638 61.6 5 + 187.1107 236.1 22 + 187.1475 222.2 21 + 189.0895 176.9 17 + 189.1275 424.6 41 + 189.1657 51.7 5 + 190.078 185.4 17 + 191.1417 126.9 12 + 195.1195 56 5 + 195.1388 165.2 16 + 197.1318 263.5 25 + 199.1101 312.7 30 + 207.1171 55.5 5 + 207.1411 118 11 + 209.1341 154.1 14 + 211.1099 96.6 9 + 211.1491 912.2 88 + 212.1149 127.9 12 + 212.1528 34.8 3 + 213.1284 169 16 + 213.1641 176.3 17 + 215.1422 175.2 16 + 219.1403 83.1 8 + 223.149 210.2 20 + 225.1266 157 15 + 225.1604 144.6 14 + 227.1407 242.4 23 + 229.1571 207.2 20 + 233.1559 104.4 10 + 235.1484 277.2 26 + 236.1167 132.3 12 + 237.1259 276.7 26 + 239.1383 57 5 + 241.1037 81.4 7 + 241.1581 437.4 42 + 243.1736 251.9 24 + 244.1728 119.1 11 + 245.1523 111.2 10 + 247.1478 35 3 + 249.1596 73.8 7 + 251.145 108.4 10 + 251.1792 464.7 45 + 252.1852 46.1 4 + 253.1592 163.1 15 + 253.1907 55.1 5 + 258.1388 96.4 9 + 259.1695 73.4 7 + 265.1622 185.2 17 + 265.1932 181 17 + 266.1995 103.9 10 + 267.1751 374.3 36 + 268.1792 36.7 3 + 269.1572 51.6 5 + 269.19 599.4 58 + 270.1934 71 6 + 271.2053 80 7 + 275.1796 319.6 30 + 276.1822 65.8 6 + 277.1754 125.8 12 + 281.1893 438.2 42 + 283.1305 67.9 6 + 283.1723 114.2 11 + 285.1835 93 9 + 287.1999 119.7 11 + 289.1732 68.1 6 + 293.1898 1753.4 170 + 294.1951 335 32 + 299.1998 296.8 28 + 311.2003 1668.9 161 + 312.2044 147 14 + 315.1931 258.7 25 + 329.2111 5002 485 + 347.2215 10298.9 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103206_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103206_FB57.txt new file mode 100644 index 00000000000..008d8be864a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103206_FB57.txt @@ -0,0 +1,239 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103206_FB57 +RECORD_TITLE: Corticosterone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1032 +CH$NAME: Corticosterone +CH$NAME: (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O4 +CH$EXACT_MASS: 346.2144 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O +CH$IUPAC: InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 +CH$LINK: CAS 50-22-6 +CH$LINK: CHEBI 16827 +CH$LINK: KEGG C02140 +CH$LINK: LIPIDMAPS LMST02030186 +CH$LINK: PUBCHEM CID:5753 +CH$LINK: INCHIKEY OMFXVFTZEKFJBZ-HJTSIMOOSA-N +CH$LINK: CHEMSPIDER 5550 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-419 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 347.2226 +MS$FOCUSED_ION: PRECURSOR_M/Z 347.2217 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 124800 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-006w-4900000000-d2fc493148b751c76219 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0491 C4H7O+ 1 71.0491 -0.85 + 77.0392 C6H5+ 1 77.0386 7.99 + 79.0539 C6H7+ 1 79.0542 -4.43 + 81.071 C6H9+ 1 81.0699 13.5 + 83.0487 C5H7O+ 1 83.0491 -4.85 + 91.054 C7H7+ 1 91.0542 -2.97 + 93.0705 C7H9+ 1 93.0699 6.26 + 95.0473 C6H7O+ 1 95.0491 -19.77 + 95.085 C7H11+ 1 95.0855 -5.25 + 97.0652 C6H9O+ 1 97.0648 4.53 + 103.0543 C8H7+ 1 103.0542 0.62 + 105.07 C8H9+ 1 105.0699 1.49 + 107.0492 C7H7O+ 1 107.0491 0.6 + 107.0856 C8H11+ 1 107.0855 0.54 + 108.0019 C9+ 1 107.9995 22.36 + 109.0642 C7H9O+ 1 109.0648 -5.29 + 111.0443 C6H7O2+ 1 111.0441 1.92 + 115.0516 C9H7+ 1 115.0542 -22.51 + 116.0623 C9H8+ 1 116.0621 1.95 + 117.0704 C9H9+ 1 117.0699 4.48 + 119.0851 C9H11+ 1 119.0855 -3.57 + 121.0649 C8H9O+ 1 121.0648 0.74 + 123.0436 C7H7O2+ 1 123.0441 -3.6 + 123.08 C8H11O+ 1 123.0804 -3.5 + 127.0537 C10H7+ 1 127.0542 -4.33 + 128.0621 C10H8+ 1 128.0621 0.06 + 129.0694 C10H9+ 1 129.0699 -3.41 + 129.2061 C3H29O4+ 1 129.206 0.83 + 130.0764 C10H10+ 1 130.0777 -9.78 + 131.0848 C10H11+ 1 131.0855 -5.59 + 133.0623 C9H9O+ 1 133.0648 -19.09 + 133.1033 C10H13+ 1 133.1012 16.18 + 135.0797 C9H11O+ 1 135.0804 -5.32 + 141.0702 C11H9+ 1 141.0699 2.61 + 142.0764 C11H10+ 1 142.0777 -9.5 + 143.0847 C11H11+ 1 143.0855 -5.68 + 145.0647 C10H9O+ 1 145.0648 -0.82 + 145.1014 C11H13+ 1 145.1012 1.48 + 147.0796 C10H11O+ 1 147.0804 -6.02 + 147.1152 C11H15+ 1 147.1168 -10.88 + 148.0875 C10H12O+ 1 148.0883 -5.39 + 149.0939 C10H13O+ 1 149.0961 -14.69 + 151.0543 C12H7+ 1 151.0542 0.63 + 154.0763 C12H10+ 1 154.0777 -9.3 + 155.0834 C12H11+ 1 155.0855 -13.8 + 156.0925 C12H12+ 1 156.0934 -5.59 + 157.101 C12H13+ 1 157.1012 -1.43 + 159.0783 C11H11O+ 1 159.0804 -13.31 + 159.1162 C12H15+ 1 159.1168 -3.72 + 161.0965 C11H13O+ 1 161.0961 2.31 + 163.1119 C11H15O+ 1 163.1117 1 + 165.0686 C13H9+ 1 165.0699 -7.94 + 166.0744 C13H10+ 1 166.0777 -19.71 + 167.0879 C13H11+ 1 167.0855 14.36 + 168.0965 C13H12+ 1 168.0934 19.02 + 169.101 C13H13+ 1 169.1012 -1.18 + 170.1107 C13H14+ 1 170.109 10.17 + 171.081 C12H11O+ 1 171.0804 3.06 + 171.1157 C13H15+ 1 171.1168 -6.84 + 173.1302 C13H17+ 1 173.1325 -13.18 + 175.1102 C12H15O+ 1 175.1117 -8.89 + 177.1247 C12H17O+ 1 177.1274 -15.07 + 178.0786 C14H10+ 1 178.0777 5.13 + 181.0998 C14H13+ 1 181.1012 -7.82 + 182.1063 C14H14+ 1 182.109 -14.67 + 183.115 C14H15+ 1 183.1168 -10.17 + 185.1334 C14H17+ 1 185.1325 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C19H23O3+ 1 299.1642 3.23 +PK$NUM_PEAK: 95 +PK$PEAK: m/z int. rel.int. + 71.0491 157.1 73 + 77.0392 856.8 399 + 79.0539 1524.9 710 + 81.071 592.6 276 + 83.0487 1207.5 562 + 91.054 2144.2 999 + 93.0705 1781.6 830 + 95.0473 103.5 48 + 95.085 1648.5 768 + 97.0652 1753.7 817 + 103.0543 56.6 26 + 105.07 1942.5 905 + 107.0492 92.3 42 + 107.0856 286.1 133 + 108.0019 76.8 35 + 109.0642 290.4 135 + 111.0443 96.5 44 + 115.0516 372 173 + 116.0623 690.9 321 + 117.0704 342.5 159 + 119.0851 1106.5 515 + 121.0649 1585 738 + 123.0436 197.8 92 + 123.08 1336 622 + 127.0537 69 32 + 128.0621 665.5 310 + 129.0694 696.3 324 + 129.2061 41 19 + 130.0764 309.5 144 + 131.0848 733.5 341 + 133.0623 261 121 + 133.1033 427 198 + 135.0797 432.1 201 + 141.0702 234.7 109 + 142.0764 533 248 + 143.0847 1007.9 469 + 145.0647 205.3 95 + 145.1014 1148.7 535 + 147.0796 331.9 154 + 147.1152 418.7 195 + 148.0875 382.1 178 + 149.0939 197.1 91 + 151.0543 74.8 34 + 154.0763 474.2 220 + 155.0834 227 105 + 156.0925 154.7 72 + 157.101 570.9 265 + 159.0783 149.2 69 + 159.1162 208.4 97 + 161.0965 272.2 126 + 163.1119 343.8 160 + 165.0686 335 156 + 166.0744 154.4 71 + 167.0879 69.6 32 + 168.0965 314 146 + 169.101 231.2 107 + 170.1107 143.2 66 + 171.081 21.3 9 + 171.1157 258.6 120 + 173.1302 24 11 + 175.1102 214.2 99 + 177.1247 179.8 83 + 178.0786 148.8 69 + 181.0998 575.8 268 + 182.1063 93.5 43 + 183.115 88.6 41 + 185.1334 68 31 + 187.1106 112.2 52 + 189.1249 88.6 41 + 193.1009 254.4 118 + 194.106 66.3 30 + 196.1252 43.3 20 + 197.0945 48.2 22 + 197.1307 223.1 103 + 200.1188 211 98 + 201.1266 86 40 + 205.0988 117.9 54 + 207.1141 119.1 55 + 208.1235 75.5 35 + 209.133 79.5 37 + 211.1458 126.5 58 + 219.1172 123.4 57 + 221.1346 69.6 32 + 223.1088 231.9 108 + 223.1484 41 19 + 227.1377 43.1 20 + 233.1321 67.7 31 + 234.1381 78.1 36 + 238.1925 65.2 30 + 251.1826 52.6 24 + 255.1747 48 22 + 256.1784 84.3 39 + 266.2001 87.2 40 + 283.1723 170.1 79 + 299.1651 74.3 34 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103226_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103226_B8BB.txt new file mode 100644 index 00000000000..3ffdc9a47f5 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103226_B8BB.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103226_B8BB +RECORD_TITLE: Corticosterone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1032 +CH$NAME: Corticosterone +CH$NAME: (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O4 +CH$EXACT_MASS: 346.2144 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O +CH$IUPAC: InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 +CH$LINK: CAS 50-22-6 +CH$LINK: CHEBI 16827 +CH$LINK: KEGG C02140 +CH$LINK: LIPIDMAPS LMST02030186 +CH$LINK: PUBCHEM CID:5753 +CH$LINK: INCHIKEY OMFXVFTZEKFJBZ-HJTSIMOOSA-N +CH$LINK: CHEMSPIDER 5550 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1535 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.191 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 405.2289 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.2071 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12311 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00dj-7955000000-123c13c8cc4d548f2c06 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0279 C3H5O2- 1 73.0295 -21.5 + 73.0502 H9O4- 1 73.0506 -6.27 + 81.1276 C4H17O- 1 81.1285 -11.35 + 84.0211 C4H4O2- 1 84.0217 -6.84 + 123.081 C8H11O- 1 123.0815 -4.37 + 135.0842 C9H11O- 1 135.0815 19.7 + 189.0916 C12H13O2- 1 189.0921 -2.63 + 197.096 C14H13O- 1 197.0972 -6.17 + 199.1149 C14H15O- 1 199.1128 10.38 + 231.1409 C15H19O2- 1 231.1391 8.18 + 241.1582 C17H21O- 1 241.1598 -6.61 + 283.1659 C19H23O2- 1 283.1704 -15.73 + 296.139 C19H20O3- 1 296.1418 -9.31 + 309.1846 C21H25O2- 1 309.186 -4.59 + 327.1919 C21H27O3- 1 327.1966 -14.32 + 345.2011 C21H29O4- 1 345.2071 -17.56 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 73.0279 359.9 999 + 73.0502 48 133 + 81.1276 42.2 117 + 84.0211 71.8 199 + 123.081 212 588 + 135.0842 77.4 214 + 189.0916 105.6 293 + 197.096 110.8 307 + 199.1149 137.1 380 + 231.1409 36.7 101 + 241.1582 280.7 779 + 283.1659 51.5 143 + 296.139 31.5 87 + 309.1846 66.3 183 + 327.1919 278.4 772 + 345.2011 74.3 206 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103228_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103228_9C9C.txt new file mode 100644 index 00000000000..c6a95396afd --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103228_9C9C.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103228_9C9C +RECORD_TITLE: Corticosterone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1032 +CH$NAME: Corticosterone +CH$NAME: (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O4 +CH$EXACT_MASS: 346.2144 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O +CH$IUPAC: InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 +CH$LINK: CAS 50-22-6 +CH$LINK: CHEBI 16827 +CH$LINK: KEGG C02140 +CH$LINK: LIPIDMAPS LMST02030186 +CH$LINK: PUBCHEM CID:5753 +CH$LINK: INCHIKEY OMFXVFTZEKFJBZ-HJTSIMOOSA-N +CH$LINK: CHEMSPIDER 5550 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 85-1606 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.168 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 405.2302 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.2071 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6401 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-2950000000-ec35fdcc2551c2543bb0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 85.0312 C4H5O2- 1 85.0295 20.36 + 117.0704 C9H9- 1 117.071 -4.82 + 123.08 C8H11O- 1 123.0815 -12.37 + 174.07 C11H10O2- 1 174.0686 7.93 + 275.9845 C19O3- 1 275.9853 -2.75 + 295.1336 C19H19O3- 1 295.134 -1.2 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 85.0312 111 503 + 117.0704 41 186 + 123.08 220.1 999 + 174.07 183.6 833 + 275.9845 129.4 587 + 295.1336 148 671 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103228_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103228_9CB7.txt new file mode 100644 index 00000000000..06fd3eebb45 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103228_9CB7.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103228_9CB7 +RECORD_TITLE: Corticosterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1032 +CH$NAME: Corticosterone +CH$NAME: (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O4 +CH$EXACT_MASS: 346.2144 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O +CH$IUPAC: InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 +CH$LINK: CAS 50-22-6 +CH$LINK: CHEBI 16827 +CH$LINK: KEGG C02140 +CH$LINK: LIPIDMAPS LMST02030186 +CH$LINK: PUBCHEM CID:5753 +CH$LINK: INCHIKEY OMFXVFTZEKFJBZ-HJTSIMOOSA-N +CH$LINK: CHEMSPIDER 5550 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1541 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.164 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 405.2295 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.2071 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14744 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004m-1269000000-e4300abdc4bff06b54e2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.03 C3H5O2- 1 73.0295 6.34 + 174.0661 C11H10O2- 1 174.0686 -14.81 + 189.0923 C12H13O2- 1 189.0921 0.99 + 197.0603 C13H9O2- 1 197.0608 -2.49 + 239.9845 C16O3- 1 239.9853 -3.31 + 241.1608 C17H21O- 1 241.1598 4.31 + 257.1877 C18H25O- 1 257.1911 -13.32 + 260.0211 C20H4O- 1 260.0268 -21.7 + 291.1697 C21H23O- 1 291.1754 -19.74 + 299.2012 C20H27O2- 1 299.2017 -1.57 + 309.1865 C21H25O2- 1 309.186 1.45 + 327.195 C21H27O3- 1 327.1966 -4.94 + 329.1787 C20H25O4- 1 329.1758 8.8 + 345.2084 C21H29O4- 1 345.2071 3.65 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 73.03 133.1 325 + 174.0661 79.8 194 + 189.0923 130.9 319 + 197.0603 28.2 69 + 239.9845 56.4 137 + 241.1608 299.4 731 + 257.1877 76.5 186 + 260.0211 42.7 104 + 291.1697 106.1 259 + 299.2012 38.4 93 + 309.1865 37.1 90 + 327.195 409 999 + 329.1787 78.5 191 + 345.2084 338.3 826 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103231_187B.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103231_187B.txt new file mode 100644 index 00000000000..f952e6b084d --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103231_187B.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103231_187B +RECORD_TITLE: Corticosterone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1032 +CH$NAME: Corticosterone +CH$NAME: (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O4 +CH$EXACT_MASS: 346.2144 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O +CH$IUPAC: InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 +CH$LINK: CAS 50-22-6 +CH$LINK: CHEBI 16827 +CH$LINK: KEGG C02140 +CH$LINK: LIPIDMAPS LMST02030186 +CH$LINK: PUBCHEM CID:5753 +CH$LINK: INCHIKEY OMFXVFTZEKFJBZ-HJTSIMOOSA-N +CH$LINK: CHEMSPIDER 5550 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1673 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.168 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 405.2302 +MS$FOCUSED_ION: PRECURSOR_M/Z 405.2283 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15648 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-0913000000-c09d51fa5948d58fd962 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 123.0464 C7H7O2- 1 123.0452 10 + 123.0805 C8H11O- 1 123.0815 -8.2 + 241.1584 C17H21O- 1 241.1598 -5.69 + 327.2147 C18H31O5- 1 327.2177 -9.17 + 345.0113 C23H5O4- 1 345.0193 -23.18 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 123.0464 167 906 + 123.0805 184 999 + 241.1584 48 260 + 327.2147 81.1 440 + 345.0113 43.9 238 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103231_3B51.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103231_3B51.txt new file mode 100644 index 00000000000..4d007c09ab5 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103231_3B51.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103231_3B51 +RECORD_TITLE: Corticosterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1032 +CH$NAME: Corticosterone +CH$NAME: (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O4 +CH$EXACT_MASS: 346.2144 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O +CH$IUPAC: InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 +CH$LINK: CAS 50-22-6 +CH$LINK: CHEBI 16827 +CH$LINK: KEGG C02140 +CH$LINK: LIPIDMAPS LMST02030186 +CH$LINK: PUBCHEM CID:5753 +CH$LINK: INCHIKEY OMFXVFTZEKFJBZ-HJTSIMOOSA-N +CH$LINK: CHEMSPIDER 5550 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1670 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.164 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 405.2295 +MS$FOCUSED_ION: PRECURSOR_M/Z 405.2283 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 31492 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0009200000-b60285a7bedf89868ec2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 184.1213 C14H16- 1 184.1257 -24.35 + 186.0369 C11H6O3- 1 186.0322 24.77 + 241.1589 C17H21O- 1 241.1598 -3.82 + 268.1766 C19H24O- 1 268.1833 -24.66 + 268.2002 C16H28O3- 1 268.2044 -15.68 + 327.1987 C21H27O3- 1 327.1966 6.39 + 328.2032 C21H28O3- 1 328.2044 -3.49 + 341.0388 C21H9O5- 1 341.0455 -19.71 + 343.9703 C22O5- 1 343.9751 -14.09 + 345.208 C21H29O4- 1 345.2071 2.64 + 346.2086 C21H30O4- 1 346.215 -18.26 + 405.231 C23H33O6- 1 405.2283 6.82 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 184.1213 51 30 + 186.0369 32 19 + 241.1589 83 49 + 268.1766 85.5 50 + 268.2002 33.7 20 + 327.1987 238.6 141 + 328.2032 73.5 43 + 341.0388 31.4 18 + 343.9703 22.2 13 + 345.208 1679.6 999 + 346.2086 223.2 132 + 405.231 662.9 394 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103231_D0B8.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103231_D0B8.txt new file mode 100644 index 00000000000..a549ac4a87f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103231_D0B8.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103231_D0B8 +RECORD_TITLE: Corticosterone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1032 +CH$NAME: Corticosterone +CH$NAME: (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O4 +CH$EXACT_MASS: 346.2144 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O +CH$IUPAC: InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 +CH$LINK: CAS 50-22-6 +CH$LINK: CHEBI 16827 +CH$LINK: KEGG C02140 +CH$LINK: LIPIDMAPS LMST02030186 +CH$LINK: PUBCHEM CID:5753 +CH$LINK: INCHIKEY OMFXVFTZEKFJBZ-HJTSIMOOSA-N +CH$LINK: CHEMSPIDER 5550 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 74-1650 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.144 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 405.2283 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13709 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-002f-0789000000-8f1c2fa42e81e8fd913a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 132.0225 C8H4O2- 1 132.0217 6.12 + 162.1017 C11H14O- 1 162.105 -20.14 + 162.1294 C8H18O3- 1 162.1261 20.04 + 169.1781 C8H25O3- 1 169.1809 -16.88 + 191.1051 C12H15O2- 1 191.1078 -13.86 + 238.0656 C15H10O3- 1 238.0635 8.73 + 241.1603 C17H21O- 2 241.1598 1.97 + 242.1632 C17H22O- 1 242.1676 -18.15 + 243.9853 C15O4- 1 243.9802 20.83 + 287.0992 C16H15O5- 1 287.0925 23.36 + 302.0383 C22H6O2- 1 302.0373 3.09 + 315.193 C20H27O3- 1 315.1966 -11.22 + 318.0353 C22H6O3- 1 318.0322 9.63 + 327.1936 C21H27O3- 1 327.1966 -8.93 + 328.1975 C21H28O3- 1 328.2044 -21.06 + 345.2031 C21H29O4- 1 345.2071 -11.56 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 132.0225 58.2 327 + 162.1017 122.3 687 + 162.1294 24.1 135 + 169.1781 26 146 + 191.1051 99.1 556 + 238.0656 23.3 131 + 241.1603 121.1 680 + 242.1632 52 292 + 243.9853 54.4 306 + 287.0992 111.6 627 + 302.0383 24.6 138 + 315.193 18.2 102 + 318.0353 29.9 168 + 327.1936 177.7 999 + 328.1975 53.4 300 + 345.2031 90.3 507 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103242_CB20.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103242_CB20.txt new file mode 100644 index 00000000000..208ed7a4191 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103242_CB20.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103242_CB20 +RECORD_TITLE: Corticosterone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Cl]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1032 +CH$NAME: Corticosterone +CH$NAME: (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O4 +CH$EXACT_MASS: 346.2144 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O +CH$IUPAC: InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 +CH$LINK: CAS 50-22-6 +CH$LINK: CHEBI 16827 +CH$LINK: KEGG C02140 +CH$LINK: LIPIDMAPS LMST02030186 +CH$LINK: PUBCHEM CID:5753 +CH$LINK: INCHIKEY OMFXVFTZEKFJBZ-HJTSIMOOSA-N +CH$LINK: CHEMSPIDER 5550 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 84-1543 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.214 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 405.2281 +MS$FOCUSED_ION: PRECURSOR_M/Z 381.1838 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8298 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014i-1190000000-6198c82d158c6f9755ba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 84.1353 H20O4- 1 84.1367 -16.29 + 115.0998 C3H15O4- 1 115.0976 19.05 + 173.0125 C11H6Cl- 1 173.0164 -22.07 + 216.9985 C14HO3- 1 216.9931 24.68 + 217.0862 C13H13O3- 1 217.087 -3.81 + 218.0048 C14H2O3- 1 218.0009 17.82 + 288.0933 C17H17ClO2- 1 288.0923 3.74 + 299.0409 C19H7O4- 2 299.035 19.89 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 84.1353 58.3 221 + 115.0998 59.4 225 + 173.0125 36.1 136 + 216.9985 263 999 + 217.0862 34.3 130 + 218.0048 54 205 + 288.0933 57.1 216 + 299.0409 46.6 176 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103243_571D.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103243_571D.txt new file mode 100644 index 00000000000..3234f478586 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103243_571D.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103243_571D +RECORD_TITLE: Corticosterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Cl]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1032 +CH$NAME: Corticosterone +CH$NAME: (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O4 +CH$EXACT_MASS: 346.2144 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O +CH$IUPAC: InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 +CH$LINK: CAS 50-22-6 +CH$LINK: CHEBI 16827 +CH$LINK: KEGG C02140 +CH$LINK: LIPIDMAPS LMST02030186 +CH$LINK: PUBCHEM CID:5753 +CH$LINK: INCHIKEY OMFXVFTZEKFJBZ-HJTSIMOOSA-N +CH$LINK: CHEMSPIDER 5550 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 87-1577 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.214 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 405.229 +MS$FOCUSED_ION: PRECURSOR_M/Z 381.1838 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5840 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00kg-0090000000-4db6c0738793e8719fbc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 217.0297 C15H5O2- 2 217.0295 0.75 + 244.0916 C18H12O- 2 244.0894 9.26 + 299.0269 C20H8ClO- 1 299.0269 -0.15 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 217.0297 71.4 792 + 244.0916 90.1 999 + 299.0269 71 787 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103252_60AD.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103252_60AD.txt new file mode 100644 index 00000000000..7664d86ad22 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103252_60AD.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103252_60AD +RECORD_TITLE: Corticosterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+HCOOH-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1032 +CH$NAME: Corticosterone +CH$NAME: (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O4 +CH$EXACT_MASS: 346.2144 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O +CH$IUPAC: InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 +CH$LINK: CAS 50-22-6 +CH$LINK: CHEBI 16827 +CH$LINK: KEGG C02140 +CH$LINK: LIPIDMAPS LMST02030186 +CH$LINK: PUBCHEM CID:5753 +CH$LINK: INCHIKEY OMFXVFTZEKFJBZ-HJTSIMOOSA-N +CH$LINK: CHEMSPIDER 5550 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 110-1684 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.260 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 405.2296 +MS$FOCUSED_ION: PRECURSOR_M/Z 391.2126 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5965 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-06di-0968000000-4058fa1cf57fa4d916c3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 167.017 C11H3O2- 1 167.0139 18.73 + 221.1534 C14H21O2- 1 221.1547 -5.8 + 309.2041 C18H29O4- 1 309.2071 -9.93 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 167.017 89.1 999 + 221.1534 66.8 749 + 309.2041 85.2 954 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103259_4D57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103259_4D57.txt new file mode 100644 index 00000000000..0ecde2f832e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103259_4D57.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103259_4D57 +RECORD_TITLE: Corticosterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-CH3]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1032 +CH$NAME: Corticosterone +CH$NAME: (8S,9S,10R,11S,13S,14S,17S)-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O4 +CH$EXACT_MASS: 346.2144 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4C(=O)CO)C)O +CH$IUPAC: InChI=1S/C21H30O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-17,19,22,24H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,19+,20-,21-/m0/s1 +CH$LINK: CAS 50-22-6 +CH$LINK: CHEBI 16827 +CH$LINK: KEGG C02140 +CH$LINK: LIPIDMAPS LMST02030186 +CH$LINK: PUBCHEM CID:5753 +CH$LINK: INCHIKEY OMFXVFTZEKFJBZ-HJTSIMOOSA-N +CH$LINK: CHEMSPIDER 5550 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1666 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.214 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 405.229 +MS$FOCUSED_ION: PRECURSOR_M/Z 331.1915 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-CH3]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9985 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0009000000-4138334f26d791fe01ea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 135.1033 C6H15O3- 1 135.1027 4.66 + 285.1832 C19H25O2- 1 285.186 -9.93 + 313.1767 C20H25O3- 1 313.1809 -13.59 + 315.1568 C19H23O4- 1 315.1602 -10.89 + 331.1917 C20H27O4- 1 331.1915 0.55 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 135.1033 24 29 + 285.1832 38.7 47 + 313.1767 87.4 108 + 315.1568 91.8 113 + 331.1917 805.3 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103306_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103306_F638.txt new file mode 100644 index 00000000000..746d07e8664 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103306_F638.txt @@ -0,0 +1,163 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103306_F638 +RECORD_TITLE: Cortisone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1033 +CH$NAME: Cortisone +CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.1937 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C +CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-06-5 +CH$LINK: CHEBI 16962 +CH$LINK: KEGG D07749 +CH$LINK: LIPIDMAPS LMST02030090 +CH$LINK: PUBCHEM CID:222786 +CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: CHEMSPIDER 193441 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1110 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.240 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 415.2124 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 62120 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0329000000-e22468e0bf37bd07f434 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 76.073 H12O4+ 1 76.073 0.15 + 79.0529 C6H7+ 1 79.0542 -17.24 + 83.0485 C5H7O+ 1 83.0491 -7.44 + 91.0532 C7H7+ 1 91.0542 -11.77 + 93.0707 C7H9+ 1 93.0699 9.15 + 97.0635 C6H9O+ 1 97.0648 -13.23 + 109.0634 C7H9O+ 1 109.0648 -13 + 119.0844 C9H11+ 1 119.0855 -9.19 + 121.0634 C8H9O+ 1 121.0648 -11.74 + 135.0802 C9H11O+ 1 135.0804 -1.94 + 143.0853 C11H11+ 1 143.0855 -1.46 + 143.1269 C5H19O4+ 1 143.1278 -6.39 + 145.0631 C10H9O+ 1 145.0648 -11.77 + 146.1125 C4H18O5+ 2 146.1149 -15.98 + 163.0736 C10H11O2+ 1 163.0754 -10.46 + 163.1107 C11H15O+ 1 163.1117 -6.52 + 164.1176 C11H16O+ 1 164.1196 -12.02 + 165.0914 C10H13O2+ 1 165.091 2.44 + 169.0675 C12H9O+ 1 169.0648 16.18 + 169.1 C13H13+ 1 169.1012 -6.67 + 182.0717 C13H10O+ 1 182.0726 -5.03 + 185.1286 C14H17+ 1 185.1325 -21.02 + 187.1105 C13H15O+ 1 187.1117 -6.88 + 197.0919 C14H13O+ 1 197.0961 -21.46 + 198.1866 C9H26O4+ 1 198.1826 20.31 + 207.0992 C12H15O3+ 1 207.1016 -11.33 + 209.1342 C16H17+ 2 209.1325 8.03 + 219.1151 C17H15+ 1 219.1168 -7.98 + 237.1225 C17H17O+ 1 237.1274 -20.58 + 241.1211 C16H17O2+ 1 241.1223 -5.14 + 245.1318 C19H17+ 1 245.1325 -2.78 + 247.1442 C19H19+ 1 247.1481 -15.83 + 249.1224 C18H17O+ 1 249.1274 -20.01 + 249.1621 C19H21+ 1 249.1638 -6.91 + 256.1822 C18H24O+ 1 256.1822 -0.04 + 257.1512 C17H21O2+ 1 257.1536 -9.54 + 258.1615 C17H22O2+ 1 258.1614 0.13 + 265.1546 C19H21O+ 1 265.1587 -15.46 + 266.1632 C19H22O+ 1 266.1665 -12.54 + 267.1737 C19H23O+ 1 267.1743 -2.34 + 277.1605 C20H21O+ 1 277.1587 6.59 + 281.1487 C19H21O2+ 1 281.1536 -17.44 + 281.1897 C20H25O+ 1 281.19 -0.89 + 283.1687 C19H23O2+ 1 283.1693 -2.14 + 285.1465 C18H21O3+ 1 285.1485 -7.15 + 285.1743 C15H25O5+ 1 285.1697 16.15 + 286.1935 C19H26O2+ 1 286.1927 2.57 + 295.1642 C20H23O2+ 1 295.1693 -17.29 + 299.169 C19H23O3+ 1 299.1642 16.11 + 301.1766 C19H25O3+ 1 301.1798 -10.78 + 307.1731 C21H23O2+ 1 307.1693 12.67 + 311.1619 C20H23O3+ 1 311.1642 -7.25 + 312.1707 C20H24O3+ 1 312.172 -4.22 + 331.1865 C20H27O4+ 1 331.1904 -11.66 + 332.1932 C20H28O4+ 1 332.1982 -15.01 + 343.1908 C21H27O4+ 1 343.1904 1.09 + 361.201 C21H29O5+ 1 361.201 0.11 +PK$NUM_PEAK: 57 +PK$PEAK: m/z int. rel.int. + 76.073 31.1 4 + 79.0529 75.6 11 + 83.0485 91.8 14 + 91.0532 365.5 55 + 93.0707 155 23 + 97.0635 167.2 25 + 109.0634 195.6 29 + 119.0844 68.2 10 + 121.0634 54.4 8 + 135.0802 99.2 15 + 143.0853 72 10 + 143.1269 51 7 + 145.0631 171 26 + 146.1125 29.1 4 + 163.0736 170.1 25 + 163.1107 1300 198 + 164.1176 169.7 25 + 165.0914 29.7 4 + 169.0675 197.4 30 + 169.1 151.6 23 + 182.0717 68.4 10 + 185.1286 94.7 14 + 187.1105 64.1 9 + 197.0919 140 21 + 198.1866 82.1 12 + 207.0992 109.4 16 + 209.1342 151 23 + 219.1151 84.1 12 + 237.1225 201.1 30 + 241.1211 44.2 6 + 245.1318 40 6 + 247.1442 129 19 + 249.1224 70.9 10 + 249.1621 113.3 17 + 256.1822 137.2 20 + 257.1512 88 13 + 258.1615 216.3 33 + 265.1546 91.6 13 + 266.1632 187 28 + 267.1737 224.9 34 + 277.1605 69.5 10 + 281.1487 39.8 6 + 281.1897 64 9 + 283.1687 106.9 16 + 285.1465 62.6 9 + 285.1743 26.3 4 + 286.1935 153.9 23 + 295.1642 51.1 7 + 299.169 51 7 + 301.1766 391 59 + 307.1731 160.6 24 + 311.1619 152.1 23 + 312.1707 186.9 28 + 331.1865 93 14 + 332.1932 26 3 + 343.1908 693 105 + 361.201 6548.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103309_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103309_EF88.txt new file mode 100644 index 00000000000..22b5985cd42 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103309_EF88.txt @@ -0,0 +1,203 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103309_EF88 +RECORD_TITLE: Cortisone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1033 +CH$NAME: Cortisone +CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.1937 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C +CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-06-5 +CH$LINK: CHEBI 16962 +CH$LINK: KEGG D07749 +CH$LINK: LIPIDMAPS LMST02030090 +CH$LINK: PUBCHEM CID:222786 +CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: CHEMSPIDER 193441 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-363 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.211 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 415.2123 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 71025 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-1921000000-45e05e84ccd766855067 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0535 C7H7+ 1 91.0542 -7.6 + 93.0686 C7H9+ 1 93.0699 -13.33 + 95.0834 C7H11+ 1 95.0855 -22.56 + 97.0642 C6H9O+ 1 97.0648 -6.17 + 105.0697 C8H9+ 1 105.0699 -1.72 + 107.0833 C8H11+ 1 107.0855 -20.97 + 119.085 C9H11+ 1 119.0855 -4.29 + 121.0633 C8H9O+ 1 121.0648 -12.18 + 123.0795 C8H11O+ 1 123.0804 -7.99 + 131.0844 C10H11+ 1 131.0855 -8.48 + 133.1001 C10H13+ 1 133.1012 -8.24 + 135.081 C9H11O+ 1 135.0804 4.41 + 135.1167 C10H15+ 1 135.1168 -1.15 + 137.0939 C9H13O+ 1 137.0961 -15.73 + 139.0762 C8H11O2+ 1 139.0754 6.15 + 143.0846 C11H11+ 1 143.0855 -6.29 + 145.0991 C11H13+ 1 145.1012 -14.16 + 146.1118 C11H14+ 2 146.109 19.14 + 147.0788 C10H11O+ 1 147.0804 -10.93 + 147.1149 C11H15+ 1 147.1168 -12.91 + 148.0851 C10H12O+ 1 148.0883 -21.7 + 151.0748 C9H11O2+ 1 151.0754 -3.95 + 151.1099 C10H15O+ 1 151.1117 -11.95 + 153.0914 C9H13O2+ 1 153.091 2.75 + 155.0873 C12H11+ 1 155.0855 11.69 + 157.0998 C12H13+ 1 157.1012 -8.46 + 159.081 C11H11O+ 1 159.0804 3.26 + 161.0976 C11H13O+ 1 161.0961 9.45 + 163.1109 C11H15O+ 1 163.1117 -5.16 + 167.0842 C13H11+ 1 167.0855 -7.99 + 169.0994 C13H13+ 1 169.1012 -10.23 + 173.0964 C12H13O+ 1 173.0961 1.66 + 175.1148 C12H15O+ 1 175.1117 17.3 + 181.0986 C14H13+ 1 181.1012 -14.35 + 183.1152 C14H15+ 1 183.1168 -8.96 + 185.0946 C13H13O+ 1 185.0961 -8.26 + 189.089 C12H13O2+ 1 189.091 -10.45 + 190.0982 C12H14O2+ 1 190.0988 -3.43 + 191.1059 C12H15O2+ 1 191.1067 -3.83 + 195.116 C15H15+ 1 195.1168 -4.12 + 197.2138 C10H29O3+ 1 197.2111 13.64 + 199.1119 C14H15O+ 1 199.1117 0.81 + 205.1183 C13H17O2+ 1 205.1223 -19.4 + 217.0848 C13H13O3+ 1 217.0859 -5.29 + 222.1357 C17H18+ 1 222.1403 -20.74 + 223.1114 C16H15O+ 1 223.1117 -1.65 + 225.1271 C16H17O+ 1 225.1274 -1.25 + 227.1476 C16H19O+ 1 227.143 20.14 + 236.1162 C17H16O+ 1 236.1196 -14.22 + 237.1644 C18H21+ 2 237.1638 2.64 + 239.1428 C17H19O+ 1 239.143 -1.15 + 239.1801 C18H23+ 2 239.1794 2.99 + 241.1258 C16H17O2+ 1 241.1223 14.54 + 243.1393 C16H19O2+ 1 243.138 5.61 + 249.1635 C19H21+ 2 249.1638 -1.02 + 257.1534 C17H21O2+ 1 257.1536 -0.88 + 258.1606 C17H22O2+ 1 258.1614 -3.35 + 260.1538 C20H20+ 1 260.156 -8.09 + 261.1477 C16H21O3+ 1 261.1485 -3.1 + 265.1575 C19H21O+ 1 265.1587 -4.34 + 269.1526 C18H21O2+ 1 269.1536 -3.91 + 279.1743 C20H23O+ 1 279.1743 -0.19 + 283.1675 C19H23O2+ 1 283.1693 -6.36 + 284.1753 C19H24O2+ 1 284.1771 -6.27 + 285.1835 C19H25O2+ 1 285.1849 -5.1 + 294.1629 C20H22O2+ 1 294.1614 4.86 + 295.1666 C20H23O2+ 1 295.1693 -8.85 + 297.1849 C20H25O2+ 1 297.1849 -0.03 + 299.1663 C19H23O3+ 1 299.1642 7.22 + 301.1803 C19H25O3+ 1 301.1798 1.48 + 302.1828 C19H26O3+ 1 302.1876 -15.93 + 303.1563 C18H23O4+ 1 303.1591 -9.21 + 307.1712 C21H23O2+ 1 307.1693 6.26 + 313.1776 C20H25O3+ 1 313.1798 -6.97 + 326.1849 C21H26O3+ 1 326.1876 -8.27 + 343.1875 C21H27O4+ 1 343.1904 -8.4 + 361.2014 C21H29O5+ 1 361.201 1.28 +PK$NUM_PEAK: 77 +PK$PEAK: m/z int. rel.int. + 91.0535 218.3 73 + 93.0686 321.7 107 + 95.0834 45.2 15 + 97.0642 681.3 228 + 105.0697 323.6 108 + 107.0833 86 28 + 119.085 377.5 126 + 121.0633 998 334 + 123.0795 191.4 64 + 131.0844 537.8 180 + 133.1001 18.2 6 + 135.081 156.8 52 + 135.1167 442 148 + 137.0939 117.8 39 + 139.0762 205 68 + 143.0846 223.9 75 + 145.0991 773 259 + 146.1118 224.4 75 + 147.0788 173.5 58 + 147.1149 99.1 33 + 148.0851 85.6 28 + 151.0748 97.1 32 + 151.1099 64.6 21 + 153.0914 27.1 9 + 155.0873 218.8 73 + 157.0998 128.4 43 + 159.081 316.1 105 + 161.0976 426.3 142 + 163.1109 2981.1 999 + 167.0842 195.7 65 + 169.0994 236.7 79 + 173.0964 86.6 29 + 175.1148 36.6 12 + 181.0986 100.9 33 + 183.1152 208.4 69 + 185.0946 43.2 14 + 189.089 64.2 21 + 190.0982 180 60 + 191.1059 52 17 + 195.116 318 106 + 197.2138 36.3 12 + 199.1119 213.3 71 + 205.1183 37 12 + 217.0848 148.1 49 + 222.1357 60.5 20 + 223.1114 119.6 40 + 225.1271 26 8 + 227.1476 173.4 58 + 236.1162 49.1 16 + 237.1644 53 17 + 239.1428 246.5 82 + 239.1801 71.7 24 + 241.1258 117.3 39 + 243.1393 155.5 52 + 249.1635 218.3 73 + 257.1534 154.8 51 + 258.1606 100.2 33 + 260.1538 25.3 8 + 261.1477 63.6 21 + 265.1575 489.2 163 + 269.1526 150.4 50 + 279.1743 246.4 82 + 283.1675 109.2 36 + 284.1753 113 37 + 285.1835 130 43 + 294.1629 125.2 41 + 295.1666 47.2 15 + 297.1849 213.9 71 + 299.1663 156.2 52 + 301.1803 45 15 + 302.1828 140 46 + 303.1563 62.2 20 + 307.1712 319.9 107 + 313.1776 190.9 63 + 326.1849 110.1 36 + 343.1875 218.3 73 + 361.2014 1169.7 391 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103309_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103309_FB57.txt new file mode 100644 index 00000000000..69d54c5855c --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103309_FB57.txt @@ -0,0 +1,197 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103309_FB57 +RECORD_TITLE: Cortisone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1033 +CH$NAME: Cortisone +CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.1937 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C +CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-06-5 +CH$LINK: CHEBI 16962 +CH$LINK: KEGG D07749 +CH$LINK: LIPIDMAPS LMST02030090 +CH$LINK: PUBCHEM CID:222786 +CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: CHEMSPIDER 193441 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1247 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.210 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 437.1943 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.201 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 63622 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0c2c-3910000000-53bcf62775eafdf47f1a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0385 C6H5+ 1 77.0386 -0.96 + 79.0536 C6H7+ 1 79.0542 -7.33 + 81.0708 C6H9+ 1 81.0699 10.98 + 83.0489 C5H7O+ 1 83.0491 -2.59 + 84.0797 C2H12O3+ 1 84.0781 19.04 + 88.0733 CH12O4+ 1 88.073 2.95 + 91.0542 C7H7+ 1 91.0542 -0.81 + 91.2057 C4H27O+ 1 91.2056 0.73 + 93.0691 C7H9+ 1 93.0699 -8.18 + 95.0496 C6H7O+ 1 95.0491 4.39 + 95.0854 C7H11+ 1 95.0855 -1.6 + 97.0649 C6H9O+ 1 97.0648 0.96 + 103.053 C8H7+ 1 103.0542 -11.56 + 105.0701 C8H9+ 1 105.0699 2.49 + 107.0498 C7H7O+ 1 107.0491 5.97 + 107.0861 C8H11+ 1 107.0855 5.22 + 111.078 C7H11O+ 1 111.0804 -22.37 + 116.0628 C9H8+ 1 116.0621 6.55 + 117.069 C9H9+ 1 117.0699 -7.44 + 119.0851 C9H11+ 1 119.0855 -3.34 + 120.0911 C9H12+ 1 120.0934 -18.76 + 121.0639 C8H9O+ 1 121.0648 -7.05 + 121.1026 C9H13+ 1 121.1012 11.64 + 123.0809 C8H11O+ 1 123.0804 3.75 + 128.061 C10H8+ 1 128.0621 -8.57 + 129.0711 C10H9+ 1 129.0699 9.54 + 130.0754 C10H10+ 1 130.0777 -17.99 + 131.0843 C10H11+ 1 131.0855 -9.24 + 133.0616 C9H9O+ 1 133.0648 -24.03 + 133.1002 C10H13+ 1 133.1012 -7.03 + 134.0723 C9H10O+ 1 134.0726 -2.01 + 135.0806 C9H11O+ 1 135.0804 0.9 + 135.1158 C10H15+ 1 135.1168 -7.68 + 142.0816 C4H14O5+ 1 142.0836 -13.88 + 143.0839 C11H11+ 1 143.0855 -11.64 + 145.0617 C10H9O+ 1 145.0648 -21.41 + 145.1023 C11H13+ 1 145.1012 7.89 + 146.074 C10H10O+ 1 146.0726 9.41 + 147.0806 C10H11O+ 1 147.0804 1.19 + 147.1139 C11H15+ 1 147.1168 -19.81 + 157.0975 C12H13+ 1 157.1012 -23.55 + 163.1108 C11H15O+ 1 163.1117 -5.78 + 166.0792 C13H10+ 1 166.0777 9.32 + 167.0851 C13H11+ 1 167.0855 -2.55 + 169.1019 C13H13+ 1 169.1012 4.38 + 171.1149 C13H15+ 1 171.1168 -11.08 + 172.0863 C12H12O+ 1 172.0883 -11.52 + 175.0715 C11H11O2+ 1 175.0754 -22.3 + 181.065 C13H9O+ 1 181.0648 1.37 + 184.1228 C14H16+ 1 184.1247 -10.19 + 190.0957 C12H14O2+ 1 190.0988 -16.24 + 194.1051 C15H14+ 1 194.109 -19.94 + 197.0933 C14H13O+ 1 197.0961 -14.33 + 198.0698 C13H10O2+ 1 198.0675 11.22 + 199.1479 C15H19+ 1 199.1481 -1.21 + 203.0899 C9H15O5+ 2 203.0914 -7.53 + 204.0919 C16H12+ 1 204.0934 -7.16 + 218.1109 C17H14+ 2 218.109 8.82 + 222.1387 C17H18+ 1 222.1403 -7.17 + 228.1474 C16H20O+ 1 228.1509 -15.13 + 231.1188 C18H15+ 2 231.1168 8.71 + 232.1069 C14H16O3+ 1 232.1094 -10.79 + 234.1026 C17H14O+ 1 234.1039 -5.78 + 237.1252 C17H17O+ 1 237.1274 -9.43 + 237.1649 C18H21+ 2 237.1638 4.69 + 239.1441 C17H19O+ 1 239.143 4.28 + 241.1546 C17H21O+ 1 241.1587 -17.16 + 243.1392 C16H19O2+ 1 243.138 4.92 + 251.1376 C18H19O+ 1 251.143 -21.73 + 259.1107 C19H15O+ 1 259.1117 -3.94 + 260.1204 C19H16O+ 1 260.1196 3.35 + 264.1457 C19H20O+ 1 264.1509 -19.55 + 269.1508 C18H21O2+ 1 269.1536 -10.49 + 299.1605 C19H23O3+ 1 299.1642 -12.13 +PK$NUM_PEAK: 74 +PK$PEAK: m/z int. rel.int. + 77.0385 382.1 273 + 79.0536 775.2 555 + 81.0708 309.1 221 + 83.0489 102 73 + 84.0797 267.7 191 + 88.0733 136.2 97 + 91.0542 581.3 416 + 91.2057 58.1 41 + 93.0691 695.5 498 + 95.0496 158.2 113 + 95.0854 296.4 212 + 97.0649 658.5 472 + 103.053 236.6 169 + 105.0701 1393.6 999 + 107.0498 145 103 + 107.0861 477.2 342 + 111.078 149.8 107 + 116.0628 150.7 108 + 117.069 214.4 153 + 119.0851 315.1 225 + 120.0911 62.9 45 + 121.0639 1168.5 837 + 121.1026 274.3 196 + 123.0809 476.3 341 + 128.061 516.3 370 + 129.0711 468.5 335 + 130.0754 62.8 44 + 131.0843 306 219 + 133.0616 269 192 + 133.1002 397.8 285 + 134.0723 150.1 107 + 135.0806 168.3 120 + 135.1158 266.6 191 + 142.0816 127 91 + 143.0839 91.7 65 + 145.0617 94.8 67 + 145.1023 327.9 235 + 146.074 21 15 + 147.0806 363.2 260 + 147.1139 129.2 92 + 157.0975 126.4 90 + 163.1108 939.6 673 + 166.0792 97.4 69 + 167.0851 267 191 + 169.1019 80.1 57 + 171.1149 284.4 203 + 172.0863 53.7 38 + 175.0715 35.1 25 + 181.065 200.1 143 + 184.1228 127.5 91 + 190.0957 88.9 63 + 194.1051 72.9 52 + 197.0933 207.9 149 + 198.0698 75 53 + 199.1479 94.6 67 + 203.0899 134.9 96 + 204.0919 40.5 29 + 218.1109 115.4 82 + 222.1387 48 34 + 228.1474 46.7 33 + 231.1188 174.6 125 + 232.1069 73.3 52 + 234.1026 49.2 35 + 237.1252 78.3 56 + 237.1649 48 34 + 239.1441 172 123 + 241.1546 65.4 46 + 243.1392 201.2 144 + 251.1376 109.7 78 + 259.1107 113.3 81 + 260.1204 91.6 65 + 264.1457 59.7 42 + 269.1508 19.3 13 + 299.1605 71.2 51 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103328_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103328_9C9C.txt new file mode 100644 index 00000000000..2e1218ebadb --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103328_9C9C.txt @@ -0,0 +1,161 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103328_9C9C +RECORD_TITLE: Cortisone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1033 +CH$NAME: Cortisone +CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.1937 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C +CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-06-5 +CH$LINK: CHEBI 16962 +CH$LINK: KEGG D07749 +CH$LINK: LIPIDMAPS LMST02030090 +CH$LINK: PUBCHEM CID:222786 +CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: CHEMSPIDER 193441 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1691 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.214 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 327.16 +MS$FOCUSED_ION: PRECURSOR_M/Z 359.1864 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 215994 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0080-0910000000-c9216aebc4e9009b50c9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0355 C5H5O- 1 81.0346 11.01 + 81.0729 C6H9- 1 81.071 23.53 + 98.1525 CH22O4- 1 98.1524 1.88 + 101.0396 C8H5- 1 101.0397 -0.81 + 109.0668 C7H9O- 1 109.0659 8.42 + 111.0821 C7H11O- 1 111.0815 4.98 + 113.061 C6H9O2- 1 113.0608 1.68 + 122.0377 C7H6O2- 1 122.0373 2.96 + 123.0458 C7H7O2- 1 123.0452 5.62 + 123.0832 C8H11O- 1 123.0815 13.81 + 129.9912 C4H2O5- 1 129.9908 3.53 + 130.0654 C6H10O3- 1 130.0635 14.16 + 135.0419 C8H7O2- 1 135.0452 -23.75 + 136.0528 C8H8O2- 1 136.053 -1.39 + 137.0591 C8H9O2- 1 137.0608 -12.68 + 143.0933 C4H15O5- 1 143.0925 5.84 + 148.0547 C9H8O2- 1 148.053 11.79 + 149.0584 C9H9O2- 1 149.0608 -16.04 + 149.1168 C7H17O3- 1 149.1183 -9.92 + 151.0757 C9H11O2- 1 151.0765 -5.09 + 158.0613 C7H10O4- 1 158.0585 17.73 + 162.0677 C10H10O2- 1 162.0686 -5.82 + 162.1458 C5H22O5- 1 162.1473 -9.04 + 163.0739 C10H11O2- 1 163.0765 -15.38 + 171.0841 C12H11O- 1 171.0815 15.14 + 171.9776 C9O4- 1 171.9802 -14.92 + 180.0824 C10H12O3- 1 180.0792 17.85 + 181.0477 C9H9O4- 1 181.0506 -16.02 + 187.1568 C7H23O5- 1 187.1551 9.17 + 192.0032 C16- 2 192.0005 13.83 + 195.0853 C14H11O- 1 195.0815 19.22 + 223.1443 C17H19- 1 223.1492 -22.08 + 224.0113 C13H4O4- 1 224.0115 -1.06 + 235.1533 C11H23O5- 2 235.1551 -7.73 + 237.1293 C17H17O- 1 237.1285 3.53 + 243.1437 C16H19O2- 1 243.1391 19.05 + 243.181 C17H23O- 1 243.1754 22.96 + 244.1213 C19H16- 1 244.1257 -18.03 + 247.072 C17H11O2- 1 247.0765 -17.91 + 250.0966 C17H14O2- 1 250.0999 -13.44 + 250.1307 C18H18O- 1 250.1363 -22.35 + 255.009 C17H3O3- 1 255.0088 0.98 + 261.0766 C14H13O5- 2 261.0768 -1.05 + 267.1444 C18H19O2- 1 267.1391 20.08 + 271.1326 C17H19O3- 1 271.134 -5.15 + 277.1824 C17H25O3- 1 277.1809 5.21 + 280.1357 C15H20O5- 1 280.1316 14.59 + 283.1329 C18H19O3- 1 283.134 -3.69 + 286.1365 C21H18O- 1 286.1363 0.48 + 292.1743 C17H24O4- 1 292.168 21.5 + 310.1711 C17H26O5- 1 310.1786 -24.02 + 313.0479 C20H9O4- 1 313.0506 -8.8 + 313.0832 C21H13O3- 1 313.087 -12.2 + 320.1358 C21H20O3- 1 320.1418 -18.7 + 321.0272 C21H5O4- 1 321.0193 24.66 + 347.1818 C20H27O5- 1 347.1864 -13.33 +PK$NUM_PEAK: 56 +PK$PEAK: m/z int. rel.int. + 81.0355 219 347 + 81.0729 28.1 44 + 98.1525 15 23 + 101.0396 13.2 20 + 109.0668 167.3 265 + 111.0821 111.8 177 + 113.061 114.8 182 + 122.0377 77.8 123 + 123.0458 261.8 415 + 123.0832 172.6 274 + 129.9912 12 19 + 130.0654 18 28 + 135.0419 52 82 + 136.0528 177.1 281 + 137.0591 629 999 + 143.0933 15 23 + 148.0547 33.7 53 + 149.0584 293.8 466 + 149.1168 21.6 34 + 151.0757 21 33 + 158.0613 14 22 + 162.0677 180.2 286 + 162.1458 30.5 48 + 163.0739 194.9 309 + 171.0841 43.7 69 + 171.9776 13.2 20 + 180.0824 26.6 42 + 181.0477 298.9 474 + 187.1568 16.9 26 + 192.0032 15 23 + 195.0853 12 19 + 223.1443 15 23 + 224.0113 12 19 + 235.1533 12 19 + 237.1293 12 19 + 243.1437 110.3 175 + 243.181 24.5 38 + 244.1213 13 20 + 247.072 12.4 19 + 250.0966 51.1 81 + 250.1307 23.6 37 + 255.009 16 25 + 261.0766 13 20 + 267.1444 12 19 + 271.1326 57.2 90 + 277.1824 31 49 + 280.1357 14 22 + 283.1329 73.9 117 + 286.1365 53 84 + 292.1743 13 20 + 310.1711 15 23 + 313.0479 16.9 26 + 313.0832 15 23 + 320.1358 14 22 + 321.0272 14 22 + 347.1818 13.2 20 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103341_CB20.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103341_CB20.txt new file mode 100644 index 00000000000..21b32535604 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103341_CB20.txt @@ -0,0 +1,209 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103341_CB20 +RECORD_TITLE: Cortisone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Cl]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1033 +CH$NAME: Cortisone +CH$NAME: (8S,9S,10R,13S,14S,17R)-17-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthrene-3,11-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H28O5 +CH$EXACT_MASS: 360.1937 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C +CH$IUPAC: InChI=1S/C21H28O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-15,18,22,26H,3-8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 53-06-5 +CH$LINK: CHEBI 16962 +CH$LINK: KEGG D07749 +CH$LINK: LIPIDMAPS LMST02030090 +CH$LINK: PUBCHEM CID:222786 +CH$LINK: INCHIKEY MFYSYFVPBJMHGN-ZPOLXVRWSA-N +CH$LINK: CHEMSPIDER 193441 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1690 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.168 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 327.1603 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.1631 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 308352 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004i-1139000000-0449efe0fea1087be957 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0258 C3H5O3- 1 89.0244 15.16 + 103.1364 C3H19O3- 1 103.134 23.14 + 104.0229 CH9ClO3- 1 104.0246 -16.38 + 108.0958 C8H12- 1 108.0944 12.44 + 122.1158 C2H18O5- 1 122.116 -1.43 + 131.1234 C5H20ClO- 1 131.1208 19.46 + 133.0416 C6H10ClO- 1 133.0426 -7.17 + 137.1755 C4H25O4- 1 137.1758 -2.32 + 137.9857 C7H3ClO- 1 137.9878 -15.15 + 140.0235 C4H9ClO3- 2 140.0246 -7.36 + 147.0793 C4H16ClO3- 2 147.0793 -0.07 + 147.9917 C5H5ClO3- 1 147.9933 -10.88 + 149.0201 C2H10ClO5- 2 149.0222 -14.57 + 153.167 C11H21- 2 153.1649 13.84 + 159.9769 C8O4- 1 159.9802 -20.82 + 163.144 C6H24ClO2- 1 163.147 -18.88 + 165.1244 C5H22ClO3- 2 165.1263 -11.38 + 167.9975 C8H5ClO2- 2 167.9984 -5.12 + 169.1366 C8H22ClO- 1 169.1365 0.7 + 179.9588 C8HClO3- 1 179.962 -17.72 + 184.0378 C8H8O5- 1 184.0377 0.66 + 184.2057 C9H28O3- 1 184.2044 6.95 + 188.0292 C14H4O- 2 188.0268 13 + 192.1307 C10H21ClO- 1 192.1286 10.76 + 199.0921 C11H16ClO- 1 199.0895 12.88 + 203.0164 C14H3O2- 2 203.0139 12.33 + 203.0843 C10H16ClO2- 2 203.0844 -0.6 + 205.1175 C7H22ClO4- 1 205.1212 -17.97 + 206.0244 C10H6O5- 1 206.0221 11.45 + 207.0078 C13H3O3- 2 207.0088 -4.85 + 211.1726 C13H23O2- 2 211.1704 10.57 + 213.045 C14H10Cl- 1 213.0477 -12.55 + 213.1884 C13H25O2- 1 213.186 11.46 + 227.0069 C10H8ClO4- 1 227.0117 -21.02 + 231.1869 C14H28Cl- 1 231.1885 -6.78 + 237.0152 C15H6ClO- 2 237.0113 16.53 + 238.0242 C14H6O4- 2 238.0272 -12.54 + 243.1677 C11H28ClO3- 1 243.1732 -22.96 + 246.1271 C15H18O3- 2 246.1261 3.7 + 246.2032 C17H26O- 1 246.1989 17.39 + 247.1294 C9H24ClO5- 3 247.1318 -9.53 + 253.0763 C17H14Cl- 1 253.079 -10.48 + 253.9955 C18H3Cl- 3 253.9929 10.22 + 255.1322 C11H24ClO4- 1 255.1369 -18.16 + 258.0574 C14H10O5- 1 258.0534 15.55 + 259.1399 C16H19O3- 1 259.134 22.77 + 259.9469 C12HClO5- 1 259.9518 -19.01 + 261.0598 C17H9O3- 2 261.0557 15.76 + 263.1145 C16H20ClO- 1 263.1208 -23.83 + 267.1002 C11H20ClO5- 3 267.1005 -0.88 + 269.0331 C16H10ClO2- 1 269.0375 -16.3 + 269.1899 C19H25O- 1 269.1911 -4.33 + 270.1623 C18H22O2- 2 270.1625 -0.97 + 273.0315 C15H10ClO3- 2 273.0324 -3.3 + 280.1429 C13H25ClO4- 2 280.1447 -6.52 + 292.9651 C16H2ClO4- 1 292.9647 1.4 + 293.1687 C18H26ClO- 2 293.1678 3.34 + 293.9931 C19H2O4- 2 293.9959 -9.45 + 294.054 C17H10O5- 1 294.0534 2.26 + 297.1722 C16H25O5- 1 297.1707 4.73 + 298.1128 C19H19ClO- 1 298.113 -0.56 + 298.1614 C19H22O3- 2 298.1574 13.25 + 301.1806 C19H25O3- 1 301.1809 -1.15 + 303.0059 C15H8ClO5- 2 303.0066 -2.06 + 304.0527 C16H13ClO4- 1 304.0508 6.21 + 308.0636 C19H13ClO2- 2 308.061 8.65 + 311.138 C17H24ClO3- 1 311.1419 -12.7 + 313.0644 C18H14ClO3- 1 313.0637 2.24 + 319.9819 C18H5ClO4- 2 319.9882 -19.56 + 322.1816 C18H26O5- 1 322.1786 9.46 + 328.0584 C18H13ClO4- 1 328.0508 23.12 + 329.1737 C20H25O4- 2 329.1758 -6.47 + 330.1755 C21H27ClO- 2 330.1756 -0.32 + 332.1052 C21H16O4- 1 332.1054 -0.56 + 340.1134 C17H21ClO5- 1 340.1083 15.05 + 346.0861 C21H14O5- 1 346.0847 4.2 + 347.0102 C20H8ClO4- 1 347.0117 -4.17 + 354.9358 C20ClO5- 1 354.944 -23.05 + 357.9721 C20H3ClO5- 1 357.9674 13.1 + 362.0319 C21H11ClO4- 1 362.0351 -8.97 +PK$NUM_PEAK: 80 +PK$PEAK: m/z int. rel.int. + 89.0258 215.6 211 + 103.1364 12 11 + 104.0229 16 15 + 108.0958 16 15 + 122.1158 16.4 16 + 131.1234 15.8 15 + 133.0416 14 13 + 137.1755 16 15 + 137.9857 15 14 + 140.0235 18 17 + 147.0793 15.8 15 + 147.9917 14 13 + 149.0201 13 12 + 153.167 13 12 + 159.9769 12 11 + 163.144 15 14 + 165.1244 20.6 20 + 167.9975 14 13 + 169.1366 13 12 + 179.9588 13.2 12 + 184.0378 14 13 + 184.2057 15 14 + 188.0292 14.1 13 + 192.1307 14 13 + 199.0921 14 13 + 203.0164 13.2 12 + 203.0843 13 12 + 205.1175 14.6 14 + 206.0244 12.4 12 + 207.0078 14 13 + 211.1726 14.9 14 + 213.045 14 13 + 213.1884 12.1 11 + 227.0069 16 15 + 231.1869 12.1 11 + 237.0152 14 13 + 238.0242 16 15 + 243.1677 16 15 + 246.1271 14 13 + 246.2032 16 15 + 247.1294 14 13 + 253.0763 14 13 + 253.9955 13.2 12 + 255.1322 15.8 15 + 258.0574 14.3 14 + 259.1399 14 13 + 259.9469 15.4 15 + 261.0598 17.1 16 + 263.1145 16.2 15 + 267.1002 15.8 15 + 269.0331 14 13 + 269.1899 99.7 97 + 270.1623 12.1 11 + 273.0315 12 11 + 280.1429 14.9 14 + 292.9651 13 12 + 293.1687 15.1 14 + 293.9931 16 15 + 294.054 18.2 17 + 297.1722 17 16 + 298.1128 12.1 11 + 298.1614 18 17 + 301.1806 165 161 + 303.0059 29.5 28 + 304.0527 15 14 + 308.0636 13 12 + 311.138 13 12 + 313.0644 12.4 12 + 319.9819 13.2 12 + 322.1816 12 11 + 328.0584 14.3 14 + 329.1737 1018.7 999 + 330.1755 186.4 182 + 332.1052 19.7 19 + 340.1134 13 12 + 346.0861 16 15 + 347.0102 13.2 12 + 354.9358 13 12 + 357.9721 13 12 + 362.0319 19.3 18 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103426_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103426_9CB7.txt new file mode 100644 index 00000000000..717bc7c48cf --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103426_9CB7.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103426_9CB7 +RECORD_TITLE: Capric acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1034 +CH$NAME: Capric acid +CH$NAME: decanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H20O2 +CH$EXACT_MASS: 172.1463 +CH$SMILES: CCCCCCCCCC(=O)O +CH$IUPAC: InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) +CH$LINK: CAS 111-27-3 +CH$LINK: CHEBI 30813 +CH$LINK: KEGG C01571 +CH$LINK: LIPIDMAPS LMFA01010010 +CH$LINK: PUBCHEM CID:2969 +CH$LINK: INCHIKEY GHVNFZFCNZKVNT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2863 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 91-1600 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.168 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 384.1825 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.1391 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 55981 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-0900000000-176f6f1968b09793a3bc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 151.1098 C10H15O- 1 151.1128 -20.36 + 171.1392 C10H19O2- 1 171.1391 0.58 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 151.1098 107.6 11 + 171.1392 9254.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103426_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103426_B8BB.txt new file mode 100644 index 00000000000..abb64f19297 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103426_B8BB.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103426_B8BB +RECORD_TITLE: Capric acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1034 +CH$NAME: Capric acid +CH$NAME: decanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H20O2 +CH$EXACT_MASS: 172.1463 +CH$SMILES: CCCCCCCCCC(=O)O +CH$IUPAC: InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) +CH$LINK: CAS 111-27-3 +CH$LINK: CHEBI 30813 +CH$LINK: KEGG C01571 +CH$LINK: LIPIDMAPS LMFA01010010 +CH$LINK: PUBCHEM CID:2969 +CH$LINK: INCHIKEY GHVNFZFCNZKVNT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2863 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1460 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.170 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 384.1821 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.1391 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7212 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0udi-0900000000-8b88d3e1bd8eb8cc306e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 153.1299 C10H17O- 1 153.1285 8.93 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 153.1299 70.8 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103427_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103427_9C9C.txt new file mode 100644 index 00000000000..9403d62fec6 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103427_9C9C.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103427_9C9C +RECORD_TITLE: Capric acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1034 +CH$NAME: Capric acid +CH$NAME: decanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H20O2 +CH$EXACT_MASS: 172.1463 +CH$SMILES: CCCCCCCCCC(=O)O +CH$IUPAC: InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12) +CH$LINK: CAS 111-27-3 +CH$LINK: CHEBI 30813 +CH$LINK: KEGG C01571 +CH$LINK: LIPIDMAPS LMFA01010010 +CH$LINK: PUBCHEM CID:2969 +CH$LINK: INCHIKEY GHVNFZFCNZKVNT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2863 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 74-1556 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.164 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 384.1834 +MS$FOCUSED_ION: PRECURSOR_M/Z 171.1391 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6022 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-9000000000-a80a5a92d11e84cea69a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.1101 C6H14- 1 86.1101 -0.18 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 86.1101 22.8 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103506_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103506_EF88.txt new file mode 100644 index 00000000000..09f6144cc3a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103506_EF88.txt @@ -0,0 +1,162 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103506_EF88 +RECORD_TITLE: 1-Dehydrotestosterone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1035 +CH$NAME: 1-Dehydrotestosterone +CH$NAME: Boldenone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C19H26O2 +CH$EXACT_MASS: 286.1933 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C=C[C@]34C +CH$IUPAC: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 +CH$LINK: CAS 846-48-0 +CH$LINK: CHEBI 34584 +CH$LINK: KEGG D07536 +CH$LINK: LIPIDMAPS LMST02020018 +CH$LINK: PUBCHEM CID:13308 +CH$LINK: INCHIKEY RSIHSRDYCUFFLA-DYKIIFRCSA-N +CH$LINK: CHEMSPIDER 12744 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1185 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 287.201 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.2006 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 359709 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-2900000000-d24672f884cacd9307b2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0388 C6H5+ 1 77.0386 3.23 + 79.0542 C6H7+ 1 79.0542 0.24 + 81.07 C6H9+ 1 81.0699 1.93 + 83.0484 C5H7O+ 1 83.0491 -9.14 + 85.0633 C5H9O+ 1 85.0648 -17.37 + 91.054 C7H7+ 1 91.0542 -2.73 + 93.0698 C7H9+ 1 93.0699 -1.05 + 95.0855 C7H11+ 1 95.0855 -0.45 + 97.0643 C6H9O+ 1 97.0648 -4.6 + 105.0693 C8H9+ 1 105.0699 -5.8 + 107.0852 C8H11+ 1 107.0855 -3.42 + 109.0651 C7H9O+ 1 109.0648 2.82 + 109.101 C8H13+ 1 109.1012 -1.42 + 117.0695 C9H9+ 1 117.0699 -3.54 + 119.0855 C9H11+ 1 119.0855 0.01 + 121.0648 C8H9O+ 1 121.0648 -0.22 + 127.0558 C10H7+ 1 127.0542 12.21 + 130.0788 C10H10+ 1 130.0777 8.63 + 131.0478 C9H7O+ 1 131.0491 -9.89 + 132.0586 C9H8O+ 1 132.057 12.66 + 133.0623 C9H9O+ 1 133.0648 -18.62 + 133.1004 C10H13+ 1 133.1012 -5.75 + 135.0791 C9H11O+ 1 135.0804 -10.01 + 135.117 C10H15+ 1 135.1168 0.93 + 137.1304 C10H17+ 1 137.1325 -15 + 141.0709 C11H9+ 1 141.0699 6.93 + 144.0591 C10H8O+ 1 144.057 15.01 + 144.0902 C11H12+ 1 144.0934 -21.94 + 145.0633 C10H9O+ 1 145.0648 -10.18 + 145.1011 C11H13+ 1 145.1012 -0.57 + 146.0704 C10H10O+ 1 146.0726 -15.42 + 147.0813 C10H11O+ 1 147.0804 5.84 + 147.1158 C11H15+ 1 147.1168 -7.06 + 149.1321 C11H17+ 1 149.1325 -2.77 + 151.1097 C10H15O+ 1 151.1117 -13.53 + 155.0857 C12H11+ 1 155.0855 0.94 + 158.0724 C11H10O+ 1 158.0726 -1.57 + 159.0812 C11H11O+ 1 159.0804 4.75 + 159.1179 C12H15+ 1 159.1168 6.63 + 161.0975 C11H13O+ 1 161.0961 8.97 + 161.1324 C12H17+ 1 161.1325 -0.42 + 167.1437 C11H19O+ 1 167.143 4.22 + 171.0778 C12H11O+ 1 171.0804 -15.7 + 172.0878 C12H12O+ 1 172.0883 -2.58 + 173.0956 C12H13O+ 1 173.0961 -2.56 + 175.1102 C12H15O+ 1 175.1117 -8.8 + 177.0899 C11H13O2+ 1 177.091 -6.13 + 179.1422 C12H19O+ 1 179.143 -4.87 + 184.0913 C13H12O+ 1 184.0883 16.24 + 187.1137 C13H15O+ 1 187.1117 10.46 + 199.1115 C14H15O+ 1 199.1117 -1.26 + 201.1274 C14H17O+ 1 201.1274 -0.18 + 213.1275 C15H17O+ 1 213.1274 0.48 + 215.1427 C15H19O+ 1 215.143 -1.46 + 269.1919 C19H25O+ 1 269.19 7.19 + 287.2014 C19H27O2+ 1 287.2006 2.98 +PK$NUM_PEAK: 56 +PK$PEAK: m/z int. rel.int. + 77.0388 2337.7 63 + 79.0542 2315.1 62 + 81.07 1743.4 47 + 83.0484 139.2 3 + 85.0633 257.5 6 + 91.054 1964 53 + 93.0698 5085.3 137 + 95.0855 2368.3 64 + 97.0643 475.8 12 + 105.0693 2602.9 70 + 107.0852 3222.2 87 + 109.0651 264.7 7 + 109.101 1227 33 + 117.0695 366.5 9 + 119.0855 822.9 22 + 121.0648 36922.4 999 + 127.0558 97.8 2 + 130.0788 114.6 3 + 131.0478 214.2 5 + 132.0586 209.5 5 + 133.0623 698.9 18 + 133.1004 1121.6 30 + 135.0791 1350 36 + 135.117 6859.3 185 + 137.1304 99.4 2 + 141.0709 40.3 1 + 144.0591 68.5 1 + 144.0902 48.7 1 + 145.0633 625.3 16 + 145.1011 666.4 18 + 146.0704 62.5 1 + 147.0813 2933.8 79 + 147.1158 958 25 + 149.1321 1679 45 + 151.1097 264.7 7 + 155.0857 406.6 11 + 158.0724 431 11 + 159.0812 1155.7 31 + 159.1179 266 7 + 161.0975 412.8 11 + 161.1324 1094.3 29 + 167.1437 158.3 4 + 171.0778 405 10 + 172.0878 66.6 1 + 173.0956 4509.3 122 + 175.1102 269.3 7 + 177.0899 262 7 + 179.1422 874 23 + 184.0913 137.7 3 + 187.1137 640 17 + 199.1115 334.9 9 + 201.1274 243.8 6 + 213.1275 274.5 7 + 215.1427 242.6 6 + 269.1919 424.2 11 + 287.2014 261 7 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103506_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103506_F638.txt new file mode 100644 index 00000000000..831780386d6 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103506_F638.txt @@ -0,0 +1,184 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103506_F638 +RECORD_TITLE: 1-Dehydrotestosterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1035 +CH$NAME: 1-Dehydrotestosterone +CH$NAME: Boldenone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C19H26O2 +CH$EXACT_MASS: 286.1933 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C=C[C@]34C +CH$IUPAC: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 +CH$LINK: CAS 846-48-0 +CH$LINK: CHEBI 34584 +CH$LINK: KEGG D07536 +CH$LINK: LIPIDMAPS LMST02020018 +CH$LINK: PUBCHEM CID:13308 +CH$LINK: INCHIKEY RSIHSRDYCUFFLA-DYKIIFRCSA-N +CH$LINK: CHEMSPIDER 12744 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1550 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.155 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 287.2013 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.2006 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 384283 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00dr-1910000000-fe92a9c29e68c12e3e44 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0506 C4H7O+ 1 71.0491 20.28 + 77.0386 C6H5+ 1 77.0386 0.09 + 79.0532 C6H7+ 1 79.0542 -13.19 + 81.0704 C6H9+ 1 81.0699 5.87 + 83.0489 C5H7O+ 1 83.0491 -2.72 + 85.0636 C5H9O+ 1 85.0648 -14.56 + 91.055 C7H7+ 1 91.0542 8.92 + 93.0699 C7H9+ 1 93.0699 0.33 + 95.0857 C7H11+ 1 95.0855 2.04 + 97.1018 C7H13+ 1 97.1012 6.84 + 105.0697 C8H9+ 1 105.0699 -1.69 + 107.085 C8H11+ 1 107.0855 -5.02 + 109.1016 C8H13+ 1 109.1012 3.62 + 113.0584 C6H9O2+ 1 113.0597 -11.68 + 119.0496 C8H7O+ 1 119.0491 3.64 + 119.0844 C9H11+ 1 119.0855 -9.43 + 121.0647 C8H9O+ 1 121.0648 -0.9 + 121.0989 C9H13+ 1 121.1012 -18.81 + 123.08 C8H11O+ 1 123.0804 -3.9 + 123.1178 C9H15+ 1 123.1168 8.13 + 129.07 C10H9+ 1 129.0699 0.82 + 130.0785 C10H10+ 1 130.0777 6.15 + 131.0471 C9H7O+ 1 131.0491 -15.52 + 133.0629 C9H9O+ 1 133.0648 -14.49 + 133.0992 C10H13+ 1 133.1012 -14.92 + 135.0799 C9H11O+ 1 135.0804 -3.65 + 135.1173 C10H15+ 1 135.1168 3.4 + 137.1312 C10H17+ 1 137.1325 -9.6 + 141.0672 C11H9+ 1 141.0699 -18.95 + 143.0854 C11H11+ 1 143.0855 -0.73 + 144.0563 C10H8O+ 1 144.057 -4.44 + 145.0651 C10H9O+ 1 145.0648 1.81 + 147.0804 C10H11O+ 1 147.0804 -0.27 + 147.1165 C11H15+ 1 147.1168 -1.89 + 148.0846 C10H12O+ 1 148.0883 -24.83 + 149.1327 C11H17+ 1 149.1325 1.25 + 151.0734 C9H11O2+ 1 151.0754 -12.83 + 152.118 C10H16O+ 1 152.1196 -10.44 + 158.0707 C11H10O+ 1 158.0726 -12.21 + 159.0799 C11H11O+ 1 159.0804 -3.59 + 161.0957 C11H13O+ 1 161.0961 -2.4 + 161.133 C12H17+ 1 161.1325 3.34 + 161.1926 C10H25O+ 1 161.19 16.2 + 165.0897 C10H13O2+ 1 165.091 -8.09 + 165.1256 C11H17O+ 1 165.1274 -11.13 + 168.1467 C11H20O+ 1 168.1509 -24.52 + 171.0824 C12H11O+ 1 171.0804 11.36 + 173.0963 C12H13O+ 1 173.0961 0.93 + 175.1097 C12H15O+ 1 175.1117 -11.54 + 177.092 C11H13O2+ 1 177.091 5.87 + 179.1441 C12H19O+ 1 179.143 5.76 + 185.0953 C13H13O+ 1 185.0961 -4.29 + 187.1116 C13H15O+ 1 187.1117 -0.86 + 199.1126 C14H15O+ 1 199.1117 4.52 + 201.124 C14H17O+ 1 201.1274 -16.78 + 205.1257 C13H17O2+ 1 205.1223 16.52 + 211.15 C16H19+ 1 211.1481 8.64 + 213.1266 C15H17O+ 1 213.1274 -3.83 + 215.1405 C15H19O+ 1 215.143 -11.77 + 227.1387 C16H19O+ 1 227.143 -19.28 + 229.1548 C16H21O+ 1 229.1587 -17.11 + 241.1573 C17H21O+ 1 241.1587 -5.77 + 243.1717 C17H23O+ 1 243.1743 -10.74 + 251.1786 C19H23+ 1 251.1794 -3.47 + 269.1911 C19H25O+ 1 269.19 3.97 + 270.1935 C19H26O+ 1 270.1978 -16.03 + 287.2009 C19H27O2+ 1 287.2006 1.36 +PK$NUM_PEAK: 67 +PK$PEAK: m/z int. rel.int. + 71.0506 83.1 3 + 77.0386 1229.8 47 + 79.0532 1361.2 52 + 81.0704 1535.3 59 + 83.0489 98.4 3 + 85.0636 674.1 26 + 91.055 2429.6 94 + 93.0699 2647.8 102 + 95.0857 1715.6 66 + 97.1018 201.6 7 + 105.0697 955.1 37 + 107.085 1787.4 69 + 109.1016 1619.9 62 + 113.0584 181.3 7 + 119.0496 59.9 2 + 119.0844 200.1 7 + 121.0647 25759.3 999 + 121.0989 1593.8 61 + 123.08 268.2 10 + 123.1178 93.8 3 + 129.07 197.7 7 + 130.0785 180.1 6 + 131.0471 29.6 1 + 133.0629 436.6 16 + 133.0992 637.1 24 + 135.0799 1556.4 60 + 135.1173 13006.2 504 + 137.1312 120 4 + 141.0672 81.2 3 + 143.0854 47.5 1 + 144.0563 77.1 2 + 145.0651 1122.4 43 + 147.0804 4962.6 192 + 147.1165 1853.2 71 + 148.0846 138.9 5 + 149.1327 3225.5 125 + 151.0734 72.1 2 + 152.118 94 3 + 158.0707 64.9 2 + 159.0799 1883.1 73 + 161.0957 410.1 15 + 161.133 2276.3 88 + 161.1926 121 4 + 165.0897 81.1 3 + 165.1256 202.4 7 + 168.1467 217.3 8 + 171.0824 241 9 + 173.0963 5693.9 220 + 175.1097 122.5 4 + 177.092 323 12 + 179.1441 2669.5 103 + 185.0953 210.2 8 + 187.1116 1620.2 62 + 199.1126 743.9 28 + 201.124 40 1 + 205.1257 162.9 6 + 211.15 108.1 4 + 213.1266 474.5 18 + 215.1405 337.6 13 + 227.1387 48.7 1 + 229.1548 80.6 3 + 241.1573 139.4 5 + 243.1717 112.1 4 + 251.1786 449.9 17 + 269.1911 3337 129 + 270.1935 200.1 7 + 287.2009 4905.6 190 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103506_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103506_FB57.txt new file mode 100644 index 00000000000..4bb2a12a2e3 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103506_FB57.txt @@ -0,0 +1,156 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103506_FB57 +RECORD_TITLE: 1-Dehydrotestosterone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1035 +CH$NAME: 1-Dehydrotestosterone +CH$NAME: Boldenone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C19H26O2 +CH$EXACT_MASS: 286.1933 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C=C[C@]34C +CH$IUPAC: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 +CH$LINK: CAS 846-48-0 +CH$LINK: CHEBI 34584 +CH$LINK: KEGG D07536 +CH$LINK: LIPIDMAPS LMST02020018 +CH$LINK: PUBCHEM CID:13308 +CH$LINK: INCHIKEY RSIHSRDYCUFFLA-DYKIIFRCSA-N +CH$LINK: CHEMSPIDER 12744 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1379 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.153 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 287.2012 +MS$FOCUSED_ION: PRECURSOR_M/Z 287.2006 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 274058 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00fu-9800000000-3cd649c0e1581da77cab +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0507 C4H7O+ 1 71.0491 22.3 + 77.0389 C6H5+ 1 77.0386 3.97 + 78.0463 C6H6+ 1 78.0464 -0.99 + 79.0544 C6H7+ 1 79.0542 1.75 + 81.07 C6H9+ 1 81.0699 1.21 + 83.0487 C5H7O+ 1 83.0491 -5.91 + 85.065 C5H9O+ 1 85.0648 2.02 + 91.0541 C7H7+ 1 91.0542 -1.86 + 93.0698 C7H9+ 1 93.0699 -0.58 + 95.0499 C6H7O+ 1 95.0491 7.62 + 95.0855 C7H11+ 1 95.0855 -0.39 + 97.0634 C6H9O+ 1 97.0648 -14.54 + 103.0543 C8H7+ 1 103.0542 0.97 + 104.0614 C8H8+ 1 104.0621 -5.83 + 105.0692 C8H9+ 1 105.0699 -6.33 + 107.0469 C7H7O+ 1 107.0491 -21.39 + 107.0854 C8H11+ 1 107.0855 -1.42 + 108.0569 C7H8O+ 1 108.057 -0.51 + 109.063 C7H9O+ 1 109.0648 -16.29 + 109.1016 C8H13+ 1 109.1012 3.47 + 115.0539 C9H7+ 1 115.0542 -2.94 + 117.0703 C9H9+ 1 117.0699 3.47 + 118.0753 C9H10+ 1 118.0777 -20.74 + 119.0484 C8H7O+ 1 119.0491 -6.48 + 119.086 C9H11+ 1 119.0855 3.65 + 120.057 C8H8O+ 1 120.057 0.39 + 121.0648 C8H9O+ 1 121.0648 0.47 + 127.0527 C10H7+ 1 127.0542 -11.72 + 128.0613 C10H8+ 1 128.0621 -5.53 + 129.0691 C10H9+ 1 129.0699 -6.2 + 130.0779 C10H10+ 1 130.0777 1.75 + 131.0478 C9H7O+ 1 131.0491 -10.38 + 131.0863 C10H11+ 1 131.0855 6.18 + 132.0567 C9H8O+ 1 132.057 -1.77 + 133.1018 C10H13+ 1 133.1012 4.8 + 135.0792 C9H11O+ 1 135.0804 -9.34 + 135.1192 C10H15+ 1 135.1168 17.28 + 137.1327 C10H17+ 1 137.1325 1.49 + 141.0691 C11H9+ 1 141.0699 -5.59 + 143.0868 C11H11+ 1 143.0855 9.23 + 144.0535 C10H8O+ 1 144.057 -24.01 + 145.0657 C10H9O+ 1 145.0648 6.48 + 145.1016 C11H13+ 1 145.1012 3.17 + 146.0723 C10H10O+ 1 146.0726 -2.11 + 147.0815 C10H11O+ 1 147.0804 7.08 + 147.1145 C11H15+ 1 147.1168 -15.58 + 155.0875 C12H11+ 1 155.0855 12.43 + 157.0614 C11H9O+ 1 157.0648 -21.82 + 157.0975 C12H13+ 1 157.1012 -23.71 + 158.0719 C11H10O+ 1 158.0726 -4.52 + 159.0808 C11H11O+ 1 159.0804 2 + 166.0783 C13H10+ 1 166.0777 3.4 + 173.0958 C12H13O+ 1 173.0961 -1.92 +PK$NUM_PEAK: 53 +PK$PEAK: m/z int. rel.int. + 71.0507 59.1 3 + 77.0389 13994.3 776 + 78.0463 371.4 20 + 79.0544 2722.7 151 + 81.07 2246.3 124 + 83.0487 176.5 9 + 85.065 52.2 2 + 91.0541 11531.1 639 + 93.0698 5587.5 310 + 95.0499 150.3 8 + 95.0855 1918.5 106 + 97.0634 60.2 3 + 103.0543 2445.1 135 + 104.0614 97 5 + 105.0692 2984.3 165 + 107.0469 212.2 11 + 107.0854 966.8 53 + 108.0569 111.4 6 + 109.063 145.5 8 + 109.1016 276.9 15 + 115.0539 489.2 27 + 117.0703 353.2 19 + 118.0753 95.3 5 + 119.0484 162.7 9 + 119.086 1157.6 64 + 120.057 110.2 6 + 121.0648 18001.3 999 + 127.0527 247.8 13 + 128.0613 133.1 7 + 129.0691 133.5 7 + 130.0779 33.5 1 + 131.0478 420.2 23 + 131.0863 157.1 8 + 132.0567 825.2 45 + 133.1018 270.7 15 + 135.0792 202.3 11 + 135.1192 564.1 31 + 137.1327 95.5 5 + 141.0691 300.9 16 + 143.0868 141.8 7 + 144.0535 51.5 2 + 145.0657 486.9 27 + 145.1016 343.1 19 + 146.0723 354.5 19 + 147.0815 920.8 51 + 147.1145 246.1 13 + 155.0875 208 11 + 157.0614 58.2 3 + 157.0975 61.9 3 + 158.0719 792.5 43 + 159.0808 317.1 17 + 166.0783 92.9 5 + 173.0958 185.1 10 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103511_1273.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103511_1273.txt new file mode 100644 index 00000000000..c1d1699df0e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103511_1273.txt @@ -0,0 +1,130 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103511_1273 +RECORD_TITLE: 1-Dehydrotestosterone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1035 +CH$NAME: 1-Dehydrotestosterone +CH$NAME: Boldenone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C19H26O2 +CH$EXACT_MASS: 286.1933 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C=C[C@]34C +CH$IUPAC: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 +CH$LINK: CAS 846-48-0 +CH$LINK: CHEBI 34584 +CH$LINK: KEGG D07536 +CH$LINK: LIPIDMAPS LMST02020018 +CH$LINK: PUBCHEM CID:13308 +CH$LINK: INCHIKEY RSIHSRDYCUFFLA-DYKIIFRCSA-N +CH$LINK: CHEMSPIDER 12744 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1522 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.184 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 287.201 +MS$FOCUSED_ION: PRECURSOR_M/Z 269.19 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 93832 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-3900000000-772f314e79b11412aa77 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0384 C6H5+ 1 77.0386 -2.09 + 79.0539 C6H7+ 1 79.0542 -4.17 + 81.0698 C6H9+ 1 81.0699 -1.42 + 91.055 C7H7+ 1 91.0542 8.78 + 93.0698 C7H9+ 1 93.0699 -1.16 + 95.0852 C7H11+ 1 95.0855 -3.93 + 103.0519 C8H7+ 1 103.0542 -22.69 + 105.069 C8H9+ 1 105.0699 -8.79 + 107.0478 C7H7O+ 1 107.0491 -12.52 + 107.0853 C8H11+ 1 107.0855 -1.74 + 109.1007 C8H13+ 1 109.1012 -3.97 + 117.0698 C9H9+ 1 117.0699 -0.97 + 119.0844 C9H11+ 1 119.0855 -9.72 + 121.0646 C8H9O+ 1 121.0648 -1.72 + 123.117 C9H15+ 1 123.1168 1.15 + 127.052 C10H7+ 1 127.0542 -17.69 + 128.0601 C10H8+ 1 128.0621 -14.92 + 130.078 C10H10+ 1 130.0777 2.28 + 133.0634 C9H9O+ 1 133.0648 -10.13 + 133.1014 C10H13+ 1 133.1012 1.86 + 135.0784 C9H11O+ 1 135.0804 -14.91 + 135.1165 C10H15+ 1 135.1168 -2.06 + 145.0656 C10H9O+ 1 145.0648 5.85 + 145.1018 C11H13+ 1 145.1012 4.16 + 146.0731 C10H10O+ 1 146.0726 3.33 + 147.08 C10H11O+ 1 147.0804 -2.74 + 147.1136 C11H15+ 1 147.1168 -21.74 + 149.1312 C11H17+ 1 149.1325 -8.25 + 155.0859 C12H11+ 1 155.0855 2.09 + 158.074 C11H10O+ 1 158.0726 8.95 + 159.0804 C11H11O+ 1 159.0804 0.03 + 161.0964 C11H13O+ 1 161.0961 2.03 + 161.1323 C12H17+ 1 161.1325 -1.01 + 173.0963 C12H13O+ 1 173.0961 0.98 + 174.1002 C12H14O+ 1 174.1039 -21.15 + 187.1114 C13H15O+ 1 187.1117 -1.73 + 211.1472 C16H19+ 1 211.1481 -4.34 + 213.1249 C15H17O+ 1 213.1274 -11.52 + 227.1461 C16H19O+ 1 227.143 13.67 + 269.1869 C19H25O+ 1 269.19 -11.48 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 77.0384 1252.9 145 + 79.0539 1167.6 135 + 81.0698 724.3 83 + 91.055 1582.3 183 + 93.0698 1538.8 178 + 95.0852 352.1 40 + 103.0519 46.8 5 + 105.069 582.9 67 + 107.0478 140.6 16 + 107.0853 811.3 94 + 109.1007 435.2 50 + 117.0698 274.8 31 + 119.0844 507 58 + 121.0646 8620.9 999 + 123.117 109 12 + 127.052 212.3 24 + 128.0601 70 8 + 130.078 106.4 12 + 133.0634 267.4 30 + 133.1014 217.2 25 + 135.0784 469.9 54 + 135.1165 663.7 76 + 145.0656 80.7 9 + 145.1018 349.3 40 + 146.0731 56.4 6 + 147.08 385 44 + 147.1136 441 51 + 149.1312 274 31 + 155.0859 305.6 35 + 158.074 88.3 10 + 159.0804 399.9 46 + 161.0964 205.5 23 + 161.1323 180.5 20 + 173.0963 1087.8 126 + 174.1002 160.5 18 + 187.1114 490.5 56 + 211.1472 21.8 2 + 213.1249 147.1 17 + 227.1461 209.6 24 + 269.1869 92.8 10 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103511_A098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103511_A098.txt new file mode 100644 index 00000000000..49cf8771891 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103511_A098.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103511_A098 +RECORD_TITLE: 1-Dehydrotestosterone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1035 +CH$NAME: 1-Dehydrotestosterone +CH$NAME: Boldenone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C19H26O2 +CH$EXACT_MASS: 286.1933 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C=C[C@]34C +CH$IUPAC: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 +CH$LINK: CAS 846-48-0 +CH$LINK: CHEBI 34584 +CH$LINK: KEGG D07536 +CH$LINK: LIPIDMAPS LMST02020018 +CH$LINK: PUBCHEM CID:13308 +CH$LINK: INCHIKEY RSIHSRDYCUFFLA-DYKIIFRCSA-N +CH$LINK: CHEMSPIDER 12744 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-774 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.181 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 287.201 +MS$FOCUSED_ION: PRECURSOR_M/Z 269.19 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 79887 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-002f-9600000000-bbcb32a49c15e36bbb82 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.039 C6H5+ 1 77.0386 5.35 + 78.0476 C6H6+ 1 78.0464 14.95 + 79.0552 C6H7+ 1 79.0542 12.44 + 81.0695 C6H9+ 1 81.0699 -4.58 + 91.0542 C7H7+ 1 91.0542 -0.15 + 93.0701 C7H9+ 1 93.0699 2.56 + 95.086 C7H11+ 1 95.0855 4.55 + 103.0545 C8H7+ 1 103.0542 2.55 + 105.0684 C8H9+ 1 105.0699 -14.4 + 107.0848 C8H11+ 1 107.0855 -6.55 + 109.1022 C8H13+ 1 109.1012 9.65 + 115.0523 C9H7+ 1 115.0542 -16.44 + 119.0852 C9H11+ 1 119.0855 -3.13 + 121.0646 C8H9O+ 1 121.0648 -1.44 + 128.0609 C10H8+ 1 128.0621 -9.29 + 130.0763 C10H10+ 1 130.0777 -11.04 + 131.0469 C9H7O+ 1 131.0491 -17.38 + 131.0861 C10H11+ 1 131.0855 4.07 + 133.0981 C10H13+ 1 133.1012 -23.44 + 135.078 C9H11O+ 1 135.0804 -17.96 + 141.0701 C11H9+ 1 141.0699 1.45 + 144.0553 C10H8O+ 1 144.057 -11.31 + 145.0645 C10H9O+ 1 145.0648 -2.23 + 145.0987 C11H13+ 1 145.1012 -17.23 + 146.0739 C10H10O+ 1 146.0726 8.75 + 147.0772 C10H11O+ 1 147.0804 -21.95 + 155.0861 C12H11+ 1 155.0855 3.84 + 157.064 C11H9O+ 1 157.0648 -5 + 157.1009 C12H13+ 1 157.1012 -1.92 + 158.0724 C11H10O+ 1 158.0726 -1.49 + 159.0789 C11H11O+ 1 159.0804 -9.66 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 77.039 4924.2 999 + 78.0476 347.2 70 + 79.0552 1036 210 + 81.0695 601.5 122 + 91.0542 4439.1 900 + 93.0701 1524.4 309 + 95.086 104 21 + 103.0545 697.2 141 + 105.0684 851.8 172 + 107.0848 405.8 82 + 109.1022 34.9 7 + 115.0523 807.4 163 + 119.0852 123.4 25 + 121.0646 2748.5 557 + 128.0609 323.1 65 + 130.0763 321.3 65 + 131.0469 42.6 8 + 131.0861 69.1 14 + 133.0981 68.1 13 + 135.078 43.5 8 + 141.0701 105.8 21 + 144.0553 314.3 63 + 145.0645 144.7 29 + 145.0987 314.2 63 + 146.0739 78 15 + 147.0772 131 26 + 155.0861 70.6 14 + 157.064 336.7 68 + 157.1009 48 9 + 158.0724 432.7 87 + 159.0789 513.9 104 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103511_E098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103511_E098.txt new file mode 100644 index 00000000000..92b0050102e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103511_E098.txt @@ -0,0 +1,124 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103511_E098 +RECORD_TITLE: 1-Dehydrotestosterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1035 +CH$NAME: 1-Dehydrotestosterone +CH$NAME: Boldenone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C19H26O2 +CH$EXACT_MASS: 286.1933 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C=C[C@]34C +CH$IUPAC: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 +CH$LINK: CAS 846-48-0 +CH$LINK: CHEBI 34584 +CH$LINK: KEGG D07536 +CH$LINK: LIPIDMAPS LMST02020018 +CH$LINK: PUBCHEM CID:13308 +CH$LINK: INCHIKEY RSIHSRDYCUFFLA-DYKIIFRCSA-N +CH$LINK: CHEMSPIDER 12744 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1126 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.183 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 287.201 +MS$FOCUSED_ION: PRECURSOR_M/Z 269.19 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 112328 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-0900000000-92608ab11ecf78422ea5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.039 C6H5+ 1 77.0386 5.65 + 79.0556 C6H7+ 1 79.0542 16.76 + 81.0686 C6H9+ 1 81.0699 -15.75 + 91.0538 C7H7+ 1 91.0542 -4.72 + 93.069 C7H9+ 1 93.0699 -9.63 + 95.0851 C7H11+ 1 95.0855 -4.1 + 105.0709 C8H9+ 1 105.0699 9.83 + 107.0857 C8H11+ 1 107.0855 1.21 + 109.1036 C8H13+ 1 109.1012 22.36 + 119.0848 C9H11+ 1 119.0855 -6.09 + 121.0649 C8H9O+ 1 121.0648 0.57 + 123.1153 C9H15+ 1 123.1168 -12.78 + 129.071 C10H9+ 1 129.0699 8.71 + 131.0854 C10H11+ 1 131.0855 -1.14 + 133.0636 C9H9O+ 1 133.0648 -8.59 + 133.0985 C10H13+ 1 133.1012 -19.86 + 135.0812 C9H11O+ 1 135.0804 5.45 + 135.1167 C10H15+ 1 135.1168 -1.02 + 144.0565 C10H8O+ 1 144.057 -3.16 + 145.0642 C10H9O+ 1 145.0648 -4.34 + 147.08 C10H11O+ 1 147.0804 -2.72 + 147.1186 C11H15+ 1 147.1168 12.09 + 149.133 C11H17+ 1 149.1325 3.58 + 155.085 C12H11+ 1 155.0855 -3.58 + 158.0705 C11H10O+ 1 158.0726 -13.58 + 159.0814 C11H11O+ 1 159.0804 6.29 + 159.117 C12H15+ 1 159.1168 0.83 + 161.0971 C11H13O+ 1 161.0961 6.25 + 161.1316 C12H17+ 1 161.1325 -5.44 + 173.0959 C12H13O+ 1 173.0961 -1.05 + 175.108 C12H15O+ 1 175.1117 -21.42 + 187.1116 C13H15O+ 1 187.1117 -0.72 + 187.1461 C14H19+ 1 187.1481 -10.96 + 199.1123 C14H15O+ 1 199.1117 2.63 + 213.1244 C15H17O+ 1 213.1274 -14.04 + 227.1401 C16H19O+ 1 227.143 -12.77 + 269.1961 C19H25O+ 1 269.19 22.57 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 77.039 240.6 26 + 79.0556 305 34 + 81.0686 454.8 50 + 91.0538 411 46 + 93.069 782.5 87 + 95.0851 244.5 27 + 105.0709 294.3 32 + 107.0857 109 12 + 109.1036 286 32 + 119.0848 387.1 43 + 121.0649 8921.3 999 + 123.1153 95.1 10 + 129.071 67.2 7 + 131.0854 108.2 12 + 133.0636 400 44 + 133.0985 245.4 27 + 135.0812 897.5 100 + 135.1167 3340.9 374 + 144.0565 116.3 13 + 145.0642 82.7 9 + 147.08 976.6 109 + 147.1186 308 34 + 149.133 1638.6 183 + 155.085 85.7 9 + 158.0705 63.8 7 + 159.0814 1382 154 + 159.117 168.4 18 + 161.0971 137.5 15 + 161.1316 858.6 96 + 173.0959 2341.3 262 + 175.108 83.2 9 + 187.1116 506 56 + 187.1461 228.3 25 + 199.1123 198.9 22 + 213.1244 318 35 + 227.1401 112 12 + 269.1961 1346.4 150 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103518_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103518_9EE2.txt new file mode 100644 index 00000000000..8a0d146027d --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103518_9EE2.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103518_9EE2 +RECORD_TITLE: 1-Dehydrotestosterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1035 +CH$NAME: 1-Dehydrotestosterone +CH$NAME: Boldenone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C19H26O2 +CH$EXACT_MASS: 286.1933 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C=C[C@]34C +CH$IUPAC: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 +CH$LINK: CAS 846-48-0 +CH$LINK: CHEBI 34584 +CH$LINK: KEGG D07536 +CH$LINK: LIPIDMAPS LMST02020018 +CH$LINK: PUBCHEM CID:13308 +CH$LINK: INCHIKEY RSIHSRDYCUFFLA-DYKIIFRCSA-N +CH$LINK: CHEMSPIDER 12744 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 165-1081 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.155 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 287.2013 +MS$FOCUSED_ION: PRECURSOR_M/Z 309.1825 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27447 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0009000000-4b566906ea251cdf8360 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 250.1776 C19H22+ 1 250.1716 24.16 + 309.1833 C19H26NaO2+ 1 309.1825 2.56 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 250.1776 139 20 + 309.1833 6800.8 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103518_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103518_CC60.txt new file mode 100644 index 00000000000..919329c9ace --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103518_CC60.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103518_CC60 +RECORD_TITLE: 1-Dehydrotestosterone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1035 +CH$NAME: 1-Dehydrotestosterone +CH$NAME: Boldenone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C19H26O2 +CH$EXACT_MASS: 286.1933 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)C=C[C@]34C +CH$IUPAC: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h7,9,11,14-17,21H,3-6,8,10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 +CH$LINK: CAS 846-48-0 +CH$LINK: CHEBI 34584 +CH$LINK: KEGG D07536 +CH$LINK: LIPIDMAPS LMST02020018 +CH$LINK: PUBCHEM CID:13308 +CH$LINK: INCHIKEY RSIHSRDYCUFFLA-DYKIIFRCSA-N +CH$LINK: CHEMSPIDER 12744 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 95-310 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 287.201 +MS$FOCUSED_ION: PRECURSOR_M/Z 309.1825 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2016 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a6r-2409000000-64128dd747fdbbea002b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0463 C4H8NaO+ 1 95.0467 -4.33 + 127.0709 C5H12NaO2+ 1 127.073 -15.88 + 309.1832 C19H26NaO2+ 1 309.1825 2.27 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 95.0463 60 248 + 127.0709 125 518 + 309.1832 241 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103609_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103609_EF88.txt new file mode 100644 index 00000000000..3ad9a1a700e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103609_EF88.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103609_EF88 +RECORD_TITLE: Deoxycholic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1036 +CH$NAME: Deoxycholic acid +CH$NAME: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H40O4 +CH$EXACT_MASS: 392.2927 +CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 +CH$LINK: CAS 83-44-3 +CH$LINK: CHEBI 28834 +CH$LINK: KEGG C04483 +CH$LINK: LIPIDMAPS LMST04010040 +CH$LINK: PUBCHEM CID:222528 +CH$LINK: INCHIKEY KXGVEGMKQFWNSR-LLQZFEROSA-N +CH$LINK: CHEMSPIDER 193196 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 113-394 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.326 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 647.4612 +MS$FOCUSED_ION: PRECURSOR_M/Z 393.2999 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3061 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0900000000-31b93b14be0e19afedc2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.1306 C8H17+ 1 113.1325 -16.64 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 113.1306 128.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103609_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103609_F638.txt new file mode 100644 index 00000000000..0d2e4e82460 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103609_F638.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103609_F638 +RECORD_TITLE: Deoxycholic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1036 +CH$NAME: Deoxycholic acid +CH$NAME: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H40O4 +CH$EXACT_MASS: 392.2927 +CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 +CH$LINK: CAS 83-44-3 +CH$LINK: CHEBI 28834 +CH$LINK: KEGG C04483 +CH$LINK: LIPIDMAPS LMST04010040 +CH$LINK: PUBCHEM CID:222528 +CH$LINK: INCHIKEY KXGVEGMKQFWNSR-LLQZFEROSA-N +CH$LINK: CHEMSPIDER 193196 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 234-394 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.719 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.965 +MS$FOCUSED_ION: PRECURSOR_M/Z 393.2999 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3674 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0006-0009000000-714515ecf582002b4731 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 393.2911 C24H41O4+ 1 393.2999 -22.54 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 393.2911 43.8 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103626_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103626_9C9C.txt new file mode 100644 index 00000000000..dbd94a19f1e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103626_9C9C.txt @@ -0,0 +1,221 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103626_9C9C +RECORD_TITLE: Deoxycholic acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1036 +CH$NAME: Deoxycholic acid +CH$NAME: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H40O4 +CH$EXACT_MASS: 392.2927 +CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 +CH$LINK: CAS 83-44-3 +CH$LINK: CHEBI 28834 +CH$LINK: KEGG C04483 +CH$LINK: LIPIDMAPS LMST04010040 +CH$LINK: PUBCHEM CID:222528 +CH$LINK: INCHIKEY KXGVEGMKQFWNSR-LLQZFEROSA-N +CH$LINK: CHEMSPIDER 193196 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1668 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.168 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 357.19 +MS$FOCUSED_ION: PRECURSOR_M/Z 391.2854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 202994 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0007-0009000000-3a7ecf34a353199e64bd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0506 C4H7O- 1 71.0502 5.1 + 95.0494 C6H7O- 1 95.0502 -9.02 + 107.0483 C7H7O- 1 107.0502 -18.25 + 109.0672 C7H9O- 1 109.0659 12.47 + 111.0816 C7H11O- 1 111.0815 0.56 + 123.0844 C8H11O- 1 123.0815 22.84 + 125.0976 C8H13O- 1 125.0972 3.45 + 125.1195 C5H17O3- 1 125.1183 9.83 + 142.2124 C4H30O4- 1 142.215 -18.11 + 149.0068 C11HO- 1 149.0033 23.33 + 149.1311 C11H17- 1 149.1336 -16.29 + 150.0109 C11H2O- 1 150.0111 -1.28 + 165.127 C11H17O- 1 165.1285 -9.24 + 166.0263 C8H6O4- 1 166.0272 -4.96 + 179.144 C12H19O- 1 179.1441 -0.59 + 184.0867 C13H12O- 1 184.0894 -14.54 + 193.1252 C12H17O2- 1 193.1234 9.41 + 195.0821 C14H11O- 1 195.0815 3.02 + 196.0909 C14H12O- 1 196.0894 8 + 207.1352 C13H19O2- 1 207.1391 -18.5 + 221.155 C14H21O2- 1 221.1547 1.19 + 227.145 C16H19O- 1 227.1441 3.61 + 228.0383 C13H8O4- 1 228.0428 -19.84 + 229.1556 C16H21O- 1 229.1598 -18.33 + 231.1781 C16H23O- 1 231.1754 11.53 + 243.1775 C17H23O- 1 243.1754 8.43 + 245.1579 C16H21O2- 1 245.1547 13.07 + 247.1673 C16H23O2- 1 247.1704 -12.38 + 255.1779 C18H23O- 1 255.1754 9.8 + 257.1937 C18H25O- 1 257.1911 9.97 + 257.2303 C19H29- 1 257.2275 11.12 + 259.1702 C17H23O2- 1 259.1704 -0.42 + 259.2031 C18H27O- 1 259.2067 -14.07 + 260.1721 C17H24O2- 1 260.1782 -23.39 + 260.2082 C18H28O- 1 260.2146 -24.62 + 263.2374 C18H31O- 1 263.238 -2.5 + 263.2968 C16H39O2- 1 263.2956 4.86 + 267.2138 C20H27- 1 267.2118 7.55 + 270.226 C16H30O3- 1 270.22 22.05 + 271.2089 C19H27O- 1 271.2067 7.93 + 279.2147 C21H27- 1 279.2118 10.21 + 283.2026 C20H27O- 1 283.2067 -14.45 + 284.2062 C16H28O4- 1 284.1993 24.08 + 285.2269 C20H29O- 1 285.2224 15.75 + 287.2348 C20H31O- 1 287.238 -11.37 + 290.2193 C19H30O2- 1 290.2251 -20.06 + 295.2037 C21H27O- 1 295.2067 -10.35 + 297.2256 C21H29O- 1 297.2224 10.81 + 299.239 C21H31O- 1 299.238 3.14 + 301.2554 C21H33O- 1 301.2537 5.59 + 303.2635 C21H35O- 1 303.2693 -19.41 + 309.218 C22H29O- 1 309.2224 -14.21 + 310.2278 C22H30O- 1 310.2302 -7.89 + 311.2382 C22H31O- 1 311.238 0.4 + 312.238 C18H32O4- 1 312.2306 23.75 + 313.2513 C22H33O- 1 313.2537 -7.66 + 315.267 C22H35O- 1 315.2693 -7.27 + 316.2723 C22H36O- 1 316.2772 -15.32 + 317.2429 C21H33O2- 1 317.2486 -17.95 + 317.2872 C22H37O- 1 317.285 7.03 + 318.2896 C22H38O- 1 318.2928 -10.16 + 323.2394 C23H31O- 1 323.238 4.35 + 323.3026 C21H39O2- 1 323.2956 21.91 + 325.2533 C23H33O- 1 325.2537 -1.29 + 326.2504 C19H34O4- 1 326.2463 12.82 + 327.2702 C23H35O- 1 327.2693 2.75 + 328.2735 C23H36O- 1 328.2772 -11.03 + 329.0659 C24H9O2- 1 329.0608 15.64 + 329.2469 C22H33O2- 1 329.2486 -5.03 + 329.2871 C23H37O- 1 329.285 6.31 + 330.2811 C19H38O4- 1 330.2776 10.71 + 339.2344 C23H31O2- 1 339.233 4.26 + 341.2489 C23H33O2- 1 341.2486 0.89 + 343.2648 C23H35O2- 1 343.2643 1.6 + 344.2681 C23H36O2- 1 344.2721 -11.61 + 345.2804 C23H37O2- 1 345.2799 1.47 + 346.2812 C23H38O2- 1 346.2877 -18.85 + 347.2973 C23H39O2- 1 347.2956 5.03 + 349.1808 C23H25O3- 1 349.1809 -0.26 + 353.2425 C24H33O2- 1 353.2486 -17.21 + 355.2637 C24H35O2- 1 355.2643 -1.48 + 373.2705 C24H37O3- 1 373.2748 -11.57 + 376.2624 C23H36O4- 1 376.2619 1.25 + 389.2701 C24H37O4- 1 389.2697 1.06 + 390.2823 C24H38O4- 1 390.2776 12.17 + 391.2862 C24H39O4- 1 391.2854 2.1 +PK$NUM_PEAK: 86 +PK$PEAK: m/z int. rel.int. + 71.0506 33 3 + 95.0494 61.8 7 + 107.0483 128.8 15 + 109.0672 221.3 26 + 111.0816 77 9 + 123.0844 105.5 12 + 125.0976 181.9 21 + 125.1195 36.1 4 + 142.2124 31.4 3 + 149.0068 106.7 12 + 149.1311 62.6 7 + 150.0109 84.2 10 + 165.127 56.9 6 + 166.0263 83.4 10 + 179.144 66.3 8 + 184.0867 51.1 6 + 193.1252 78.2 9 + 195.0821 266.1 32 + 196.0909 134.1 16 + 207.1352 63.8 7 + 221.155 169.8 20 + 227.145 77.5 9 + 228.0383 148.9 17 + 229.1556 107 12 + 231.1781 23.1 2 + 243.1775 44.2 5 + 245.1579 51.3 6 + 247.1673 128.8 15 + 255.1779 74.9 9 + 257.1937 114 13 + 257.2303 60 7 + 259.1702 31 3 + 259.2031 140.9 17 + 260.1721 86.4 10 + 260.2082 104.4 12 + 263.2374 88 10 + 263.2968 14.9 1 + 267.2138 134.3 16 + 270.226 177.2 21 + 271.2089 113.8 13 + 279.2147 64.8 7 + 283.2026 186 22 + 284.2062 70.1 8 + 285.2269 51.7 6 + 287.2348 25.3 3 + 290.2193 52.2 6 + 295.2037 259.9 31 + 297.2256 149.3 18 + 299.239 56.1 6 + 301.2554 114 13 + 303.2635 85 10 + 309.218 145.8 17 + 310.2278 237.4 28 + 311.2382 798.8 96 + 312.238 111.5 13 + 313.2513 109.3 13 + 315.267 213 25 + 316.2723 100.5 12 + 317.2429 81.5 9 + 317.2872 628 75 + 318.2896 238.9 28 + 323.2394 145.4 17 + 323.3026 15 1 + 325.2533 809.3 97 + 326.2504 111.5 13 + 327.2702 3130.4 378 + 328.2735 618.1 74 + 329.0659 85.5 10 + 329.2469 243.2 29 + 329.2871 846.1 102 + 330.2811 64.7 7 + 339.2344 79 9 + 341.2489 161.8 19 + 343.2648 5804.9 701 + 344.2681 875 105 + 345.2804 8267.8 999 + 346.2812 1030.1 124 + 347.2973 1994.8 241 + 349.1808 88.5 10 + 353.2425 173.3 20 + 355.2637 793.7 95 + 373.2705 47.9 5 + 376.2624 86.1 10 + 389.2701 502 60 + 390.2823 24.8 2 + 391.2862 5718.6 690 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103626_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103626_9CB7.txt new file mode 100644 index 00000000000..cdc1a029def --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103626_9CB7.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103626_9CB7 +RECORD_TITLE: Deoxycholic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1036 +CH$NAME: Deoxycholic acid +CH$NAME: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H40O4 +CH$EXACT_MASS: 392.2927 +CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 +CH$LINK: CAS 83-44-3 +CH$LINK: CHEBI 28834 +CH$LINK: KEGG C04483 +CH$LINK: LIPIDMAPS LMST04010040 +CH$LINK: PUBCHEM CID:222528 +CH$LINK: INCHIKEY KXGVEGMKQFWNSR-LLQZFEROSA-N +CH$LINK: CHEMSPIDER 193196 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 88-1696 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.164 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 357.1896 +MS$FOCUSED_ION: PRECURSOR_M/Z 391.2854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 546327 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0006-0009000000-6951ff47800783e772fd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 327.2647 C23H35O- 1 327.2693 -14.3 + 328.2635 C19H36O4- 1 328.2619 4.73 + 329.2818 C23H37O- 1 329.285 -9.8 + 343.2619 C23H35O2- 1 343.2643 -6.75 + 345.2796 C23H37O2- 1 345.2799 -0.76 + 346.2894 C23H38O2- 1 346.2877 4.74 + 347.2973 C23H39O2- 1 347.2956 4.91 + 355.2679 C24H35O2- 1 355.2643 10.31 + 356.271 C24H36O2- 1 356.2721 -3.16 + 391.2861 C24H39O4- 1 391.2854 1.71 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 327.2647 166.9 2 + 328.2635 98.5 1 + 329.2818 182.5 2 + 343.2619 403.4 4 + 345.2796 934.1 11 + 346.2894 104.6 1 + 347.2973 556.3 6 + 355.2679 421.4 5 + 356.271 119.7 1 + 391.2861 81909.3 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103628_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103628_B8BB.txt new file mode 100644 index 00000000000..3965a402f56 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103628_B8BB.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103628_B8BB +RECORD_TITLE: Deoxycholic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1036 +CH$NAME: Deoxycholic acid +CH$NAME: (4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H40O4 +CH$EXACT_MASS: 392.2927 +CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C +CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1 +CH$LINK: CAS 83-44-3 +CH$LINK: CHEBI 28834 +CH$LINK: KEGG C04483 +CH$LINK: LIPIDMAPS LMST04010040 +CH$LINK: PUBCHEM CID:222528 +CH$LINK: INCHIKEY KXGVEGMKQFWNSR-LLQZFEROSA-N +CH$LINK: CHEMSPIDER 193196 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 108-1698 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 357.1906 +MS$FOCUSED_ION: PRECURSOR_M/Z 391.2854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 282412 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0006-0009000000-abc8a4f4771687753b3f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 166.0776 C13H10- 1 166.0788 -7.14 + 167.0171 C11H3O2- 1 167.0139 19.37 + 177.038 C13H5O- 1 177.0346 19.48 + 196.0738 C10H12O4- 1 196.0741 -1.32 + 227.0715 C14H11O3- 1 227.0714 0.42 + 237.1073 C13H17O4- 1 237.1132 -24.94 + 285.1863 C19H25O2- 1 285.186 0.94 + 298.0474 C23H6O- 1 298.0424 16.6 + 312.2362 C18H32O4- 1 312.2306 17.91 + 327.2712 C23H35O- 1 327.2693 5.76 + 328.2708 C23H36O- 1 328.2772 -19.39 + 329.2848 C23H37O- 1 329.285 -0.66 + 330.2846 C19H38O4- 2 330.2776 21.38 + 343.2628 C23H35O2- 1 343.2643 -4.13 + 345.2804 C23H37O2- 1 345.2799 1.31 + 346.2835 C23H38O2- 1 346.2877 -12.08 + 347.2963 C23H39O2- 1 347.2956 2.24 + 355.265 C24H35O2- 1 355.2643 2.05 + 356.2722 C24H36O2- 1 356.2721 0.24 + 373.2747 C24H37O3- 1 373.2748 -0.33 + 391.2864 C24H39O4- 1 391.2854 2.58 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 166.0776 51.3 1 + 167.0171 87.5 2 + 177.038 43.9 1 + 196.0738 93.9 2 + 227.0715 40.2 1 + 237.1073 42 1 + 285.1863 53.2 1 + 298.0474 49.7 1 + 312.2362 52.2 1 + 327.2712 567.9 14 + 328.2708 203.6 5 + 329.2848 785.3 19 + 330.2846 102.9 2 + 343.2628 271.1 6 + 345.2804 1917.3 47 + 346.2835 206.3 5 + 347.2963 880.3 21 + 355.265 295.7 7 + 356.2722 65.1 1 + 373.2747 146.4 3 + 391.2864 40125.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103706_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103706_FB57.txt new file mode 100644 index 00000000000..f056f2511f1 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103706_FB57.txt @@ -0,0 +1,191 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103706_FB57 +RECORD_TITLE: Deoxycorticosterone acetate; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1037 +CH$NAME: Deoxycorticosterone acetate +CH$NAME: Percorten +CH$NAME: [2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C23H32O4 +CH$EXACT_MASS: 372.2301 +CH$SMILES: CC(=O)OCC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C +CH$IUPAC: InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3 +CH$LINK: CAS 56-47-3 +CH$LINK: PUBCHEM CID:3001 +CH$LINK: INCHIKEY VPGRYOFKCNULNK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2894 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1282 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.185 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 415.2126 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.2373 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 165424 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4j-6900000000-20945b5f6affca828e10 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0377 C6H5+ 1 77.0386 -11.45 + 79.0545 C6H7+ 1 79.0542 3.63 + 81.0336 C5H5O+ 1 81.0335 1.83 + 81.0698 C6H9+ 1 81.0699 -1.1 + 83.0494 C5H7O+ 1 83.0491 3.13 + 91.0552 C7H7+ 1 91.0542 10.75 + 93.0694 C7H9+ 1 93.0699 -5.05 + 95.0851 C7H11+ 1 95.0855 -4.7 + 97.065 C6H9O+ 1 97.0648 1.99 + 99.0457 C5H7O2+ 1 99.0441 16.5 + 103.0535 C8H7+ 1 103.0542 -6.93 + 105.0692 C8H9+ 1 105.0699 -6.66 + 107.0849 C8H11+ 1 107.0855 -6.1 + 109.065 C7H9O+ 1 109.0648 1.81 + 119.0857 C9H11+ 1 119.0855 1.52 + 121.0628 C8H9O+ 1 121.0648 -16.83 + 121.1018 C9H13+ 1 121.1012 4.91 + 123.0815 C8H11O+ 1 123.0804 8.34 + 128.0606 C10H8+ 1 128.0621 -11.01 + 129.0694 C10H9+ 1 129.0699 -3.69 + 131.0861 C10H11+ 1 131.0855 4 + 133.1005 C10H13+ 1 133.1012 -5.13 + 135.0798 C9H11O+ 1 135.0804 -4.57 + 135.1174 C10H15+ 1 135.1168 4.26 + 143.0873 C11H11+ 1 143.0855 12.7 + 145.1017 C11H13+ 1 145.1012 3.52 + 146.1081 C11H14+ 1 146.109 -5.9 + 147.0794 C10H11O+ 1 147.0804 -6.77 + 147.1184 C11H15+ 1 147.1168 10.79 + 149.0975 C10H13O+ 1 149.0961 9.21 + 151.1105 C10H15O+ 1 151.1117 -8.05 + 153.0942 C9H13O2+ 1 153.091 20.54 + 154.077 C12H10+ 1 154.0777 -4.57 + 155.0877 C12H11+ 1 155.0855 13.77 + 156.0917 C12H12+ 1 156.0934 -10.49 + 157.1022 C12H13+ 1 157.1012 6.55 + 159.1163 C12H15+ 1 159.1168 -3.16 + 161.096 C11H13O+ 1 161.0961 -0.43 + 161.1169 C8H17O3+ 1 161.1172 -2.26 + 163.1105 C11H15O+ 1 163.1117 -7.45 + 165.0681 C13H9+ 1 165.0699 -10.87 + 167.0669 C9H11O3+ 1 167.0703 -20.32 + 167.0847 C13H11+ 1 167.0855 -4.75 + 169.101 C13H13+ 1 169.1012 -0.99 + 171.1128 C13H15+ 1 171.1168 -23.31 + 173.1308 C13H17+ 1 173.1325 -9.72 + 181.1008 C14H13+ 1 181.1012 -2.11 + 182.1076 C14H14+ 1 182.109 -7.69 + 183.1185 C14H15+ 1 183.1168 8.92 + 184.1262 C14H16+ 1 184.1247 8.52 + 189.1281 C13H17O+ 1 189.1274 4 + 195.1195 C15H15+ 1 195.1168 13.59 + 199.1071 C14H15O+ 1 199.1117 -23.29 + 199.1471 C15H19+ 1 199.1481 -5.24 + 207.1156 C16H15+ 1 207.1168 -5.91 + 213.1642 C16H21+ 1 213.1638 1.91 + 214.1321 C15H18O+ 1 214.1352 -14.63 + 215.1794 C16H23+ 1 215.1794 0.06 + 220.1269 C17H16+ 1 220.1247 10.39 + 222.1409 C17H18+ 1 222.1403 2.53 + 223.1504 C17H19+ 1 223.1481 10.12 + 225.1639 C17H21+ 1 225.1638 0.73 + 227.1452 C16H19O+ 1 227.143 9.63 + 237.1663 C18H21+ 1 237.1638 10.54 + 239.1385 C17H19O+ 1 239.143 -18.96 + 243.1715 C17H23O+ 1 243.1743 -11.81 + 251.1823 C19H23+ 1 251.1794 11.37 + 252.1867 C19H24+ 1 252.1873 -2.27 + 253.1963 C19H25+ 1 253.1951 4.63 + 255.2099 C19H27+ 1 255.2107 -3.23 + 280.1817 C20H24O+ 1 280.1822 -1.73 + 313.2158 C21H29O2+ 1 313.2162 -1.21 +PK$NUM_PEAK: 72 +PK$PEAK: m/z int. rel.int. + 77.0377 213.6 16 + 79.0545 2354.2 183 + 81.0336 104.9 8 + 81.0698 1955.9 152 + 83.0494 607.4 47 + 91.0552 1066.6 82 + 93.0694 780.6 60 + 95.0851 458.9 35 + 97.065 9864.2 767 + 99.0457 424.2 32 + 103.0535 153.1 11 + 105.0692 1455.9 113 + 107.0849 963.8 74 + 109.065 12846.5 999 + 119.0857 865.2 67 + 121.0628 164 12 + 121.1018 482.2 37 + 123.0815 946.8 73 + 128.0606 182.8 14 + 129.0694 211.6 16 + 131.0861 808.6 62 + 133.1005 528.9 41 + 135.0798 428.3 33 + 135.1174 117.6 9 + 143.0873 363.6 28 + 145.1017 572 44 + 146.1081 105.9 8 + 147.0794 35.8 2 + 147.1184 326.6 25 + 149.0975 119.1 9 + 151.1105 195.8 15 + 153.0942 38.2 2 + 154.077 68.1 5 + 155.0877 275.5 21 + 156.0917 270 20 + 157.1022 599.9 46 + 159.1163 327.3 25 + 161.096 99.1 7 + 161.1169 25.4 1 + 163.1105 234.7 18 + 165.0681 109 8 + 167.0669 56.9 4 + 167.0847 56.2 4 + 169.101 95.5 7 + 171.1128 93.8 7 + 173.1308 234.6 18 + 181.1008 261.2 20 + 182.1076 190.9 14 + 183.1185 149 11 + 184.1262 152.2 11 + 189.1281 122.3 9 + 195.1195 173.8 13 + 199.1071 119.1 9 + 199.1471 237.3 18 + 207.1156 36 2 + 213.1642 303.4 23 + 214.1321 117.3 9 + 215.1794 115.2 8 + 220.1269 93 7 + 222.1409 241.9 18 + 223.1504 45.8 3 + 225.1639 121.9 9 + 227.1452 185.1 14 + 237.1663 98.4 7 + 239.1385 48.8 3 + 243.1715 66.2 5 + 251.1823 27.4 2 + 252.1867 61 4 + 253.1963 213.8 16 + 255.2099 52.4 4 + 280.1817 255.4 19 + 313.2158 185.2 14 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103707_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103707_EF88.txt new file mode 100644 index 00000000000..e0fe8f68705 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103707_EF88.txt @@ -0,0 +1,265 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103707_EF88 +RECORD_TITLE: Deoxycorticosterone acetate; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1037 +CH$NAME: Deoxycorticosterone acetate +CH$NAME: Percorten +CH$NAME: [2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C23H32O4 +CH$EXACT_MASS: 372.2301 +CH$SMILES: CC(=O)OCC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C +CH$IUPAC: InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3 +CH$LINK: CAS 56-47-3 +CH$LINK: PUBCHEM CID:3001 +CH$LINK: INCHIKEY VPGRYOFKCNULNK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2894 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1161 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 415.2126 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.2373 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 230367 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-052b-6931000000-be67a0921f807769b78a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0552 C6H7+ 1 79.0542 12.87 + 81.0338 C5H5O+ 1 81.0335 3.63 + 83.049 C5H7O+ 1 83.0491 -2.21 + 93.0706 C7H9+ 1 93.0699 8.04 + 95.0855 C7H11+ 1 95.0855 -0.3 + 97.0648 C6H9O+ 1 97.0648 0.06 + 99.0418 C5H7O2+ 1 99.0441 -22.75 + 101.0589 C5H9O2+ 1 101.0597 -7.64 + 105.0698 C8H9+ 1 105.0699 -0.27 + 107.049 C7H7O+ 1 107.0491 -1.21 + 107.0848 C8H11+ 1 107.0855 -6.93 + 109.0648 C7H9O+ 1 109.0648 0.38 + 111.0798 C7H11O+ 1 111.0804 -5.48 + 117.0673 C9H9+ 1 117.0699 -22.11 + 119.0849 C9H11+ 1 119.0855 -4.93 + 123.0812 C8H11O+ 1 123.0804 5.99 + 131.0858 C10H11+ 1 131.0855 2.44 + 133.0986 C10H13+ 1 133.1012 -19.36 + 135.0797 C9H11O+ 1 135.0804 -5.77 + 135.1141 C10H15+ 1 135.1168 -19.99 + 137.0955 C9H13O+ 1 137.0961 -4.35 + 139.0198 C10H3O+ 1 139.0178 14.29 + 141.0672 C11H9+ 1 141.0699 -18.73 + 142.0761 C11H10+ 1 142.0777 -10.93 + 145.1007 C11H13+ 1 145.1012 -3.5 + 147.1159 C11H15+ 1 147.1168 -6.17 + 149.0957 C10H13O+ 1 149.0961 -2.55 + 149.1297 C11H17+ 1 149.1325 -18.51 + 153.0713 C12H9+ 1 153.0699 9.03 + 153.0902 C9H13O2+ 1 153.091 -5.5 + 155.0845 C12H11+ 1 155.0855 -6.87 + 157.0995 C12H13+ 1 157.1012 -10.41 + 159.1161 C12H15+ 1 159.1168 -4.54 + 161.1338 C12H17+ 1 161.1325 8 + 169.0981 C13H13+ 1 169.1012 -18.09 + 171.0826 C12H11O+ 1 171.0804 12.54 + 171.1179 C13H15+ 1 171.1168 6.11 + 173.0956 C12H13O+ 1 173.0961 -3.05 + 174.1427 C13H18+ 1 174.1403 13.53 + 175.1467 C13H19+ 1 175.1481 -8.41 + 177.1279 C12H17O+ 1 177.1274 2.68 + 179.1076 C11H15O2+ 1 179.1067 5.31 + 183.1163 C14H15+ 1 183.1168 -2.96 + 185.1292 C14H17+ 1 185.1325 -17.77 + 187.1122 C13H15O+ 1 187.1117 2.52 + 187.1502 C14H19+ 1 187.1481 11.22 + 189.1285 C13H17O+ 1 189.1274 5.61 + 191.1418 C13H19O+ 1 191.143 -6.54 + 193.066 C14H9O+ 1 193.0648 6.35 + 195.084 C14H11O+ 1 195.0804 18.02 + 195.1144 C15H15+ 1 195.1168 -12.38 + 197.1304 C15H17+ 1 197.1325 -10.49 + 199.1135 C14H15O+ 1 199.1117 8.97 + 199.148 C15H19+ 1 199.1481 -0.73 + 201.1288 C14H17O+ 1 201.1274 6.83 + 203.1421 C14H19O+ 1 203.143 -4.85 + 204.1473 C14H20O+ 1 204.1509 -17.38 + 205.1589 C14H21O+ 1 205.1587 0.94 + 209.1505 C13H21O2+ 1 209.1536 -14.88 + 210.0642 C14H10O2+ 1 210.0675 -15.79 + 211.1482 C16H19+ 1 211.1481 0.33 + 212.151 C16H20+ 1 212.156 -23.45 + 213.1299 C15H17O+ 1 213.1274 11.96 + 213.1638 C16H21+ 1 213.1638 0.2 + 214.1698 C16H22+ 1 214.1716 -8.64 + 217.155 C15H21O+ 1 217.1587 -17.09 + 221.135 C17H17+ 1 221.1325 11.62 + 223.1443 C17H19+ 1 223.1481 -17.13 + 225.1646 C17H21+ 1 225.1638 3.58 + 227.142 C16H19O+ 1 227.143 -4.41 + 228.1823 C17H24+ 1 228.1873 -21.58 + 231.1728 C16H23O+ 1 231.1743 -6.62 + 233.1288 C18H17+ 1 233.1325 -15.72 + 235.1517 C18H19+ 1 235.1481 15.32 + 237.1609 C18H21+ 1 237.1638 -12.22 + 239.144 C17H19O+ 1 239.143 3.84 + 239.1758 C18H23+ 1 239.1794 -15.1 + 241.1585 C17H21O+ 1 241.1587 -0.91 + 243.1767 C17H23O+ 1 243.1743 9.86 + 243.2104 C18H27+ 1 243.2107 -1.25 + 245.1908 C17H25O+ 1 245.19 3.25 + 246.1883 C13H26O4+ 1 246.1826 23.25 + 251.1778 C19H23+ 1 251.1794 -6.47 + 253.163 C18H21O+ 1 253.1587 17.02 + 253.1958 C19H25+ 1 253.1951 2.78 + 254.1998 C19H26+ 1 254.2029 -12.11 + 255.1733 C18H23O+ 1 255.1743 -4.06 + 256.1703 C14H24O4+ 1 256.1669 13.19 + 265.197 C20H25+ 1 265.1951 7.42 + 269.0005 C21HO+ 1 269.0022 -6.39 + 269.1909 C19H25O+ 1 269.19 3.35 + 271.1386 C17H19O3+ 1 271.1329 21.03 + 271.1643 C18H23O2+ 1 271.1693 -18.11 + 271.2062 C19H27O+ 1 271.2056 2.15 + 272.2099 C19H28O+ 1 272.2135 -13.2 + 277.1935 C21H25+ 1 277.1951 -5.79 + 278.1984 C21H26+ 1 278.2029 -16.11 + 283.2044 C20H27O+ 1 283.2056 -4.48 + 295.2065 C21H27O+ 1 295.2056 3 + 295.9962 C22O2+ 1 295.9893 23.46 + 296.2118 C21H28O+ 1 296.2135 -5.62 + 298.1899 C20H26O2+ 1 298.1927 -9.66 + 313.2163 C21H29O2+ 1 313.2162 0.46 + 315.192 C20H27O3+ 1 315.1955 -11.01 + 317.1782 C19H25O4+ 1 317.1747 10.78 + 331.2262 C21H31O3+ 1 331.2268 -1.6 + 332.2292 C21H32O3+ 1 332.2346 -16.34 + 355.2245 C23H31O3+ 1 355.2268 -6.36 + 373.2373 C23H33O4+ 1 373.2373 -0.15 +PK$NUM_PEAK: 109 +PK$PEAK: m/z int. rel.int. + 79.0552 471.7 26 + 81.0338 150.4 8 + 83.049 876.8 48 + 93.0706 561 30 + 95.0855 474.2 26 + 97.0648 18105.9 999 + 99.0418 63.5 3 + 101.0589 136.9 7 + 105.0698 475.8 26 + 107.049 133.7 7 + 107.0848 384.6 21 + 109.0648 14164.9 781 + 111.0798 206 11 + 117.0673 48.9 2 + 119.0849 557.7 30 + 123.0812 1933.7 106 + 131.0858 846.9 46 + 133.0986 211.7 11 + 135.0797 45.2 2 + 135.1141 64.3 3 + 137.0955 105.4 5 + 139.0198 168.7 9 + 141.0672 50.9 2 + 142.0761 91.4 5 + 145.1007 469.7 25 + 147.1159 181.3 10 + 149.0957 243.7 13 + 149.1297 233.2 12 + 153.0713 167.2 9 + 153.0902 339.6 18 + 155.0845 155.9 8 + 157.0995 513 28 + 159.1161 256.6 14 + 161.1338 607.4 33 + 169.0981 185.1 10 + 171.0826 115 6 + 171.1179 558 30 + 173.0956 84.4 4 + 174.1427 71.2 3 + 175.1467 73.2 4 + 177.1279 670.5 36 + 179.1076 58.1 3 + 183.1163 246.6 13 + 185.1292 143.3 7 + 187.1122 326.9 18 + 187.1502 197.9 10 + 189.1285 386.2 21 + 191.1418 179.9 9 + 193.066 87.7 4 + 195.084 166.4 9 + 195.1144 294.1 16 + 197.1304 48.1 2 + 199.1135 86.2 4 + 199.148 305.7 16 + 201.1288 731 40 + 203.1421 288.8 15 + 204.1473 79.6 4 + 205.1589 303.8 16 + 209.1505 79.9 4 + 210.0642 52.2 2 + 211.1482 385.3 21 + 212.151 140.3 7 + 213.1299 165.3 9 + 213.1638 564.8 31 + 214.1698 210.2 11 + 217.155 130.7 7 + 221.135 133.6 7 + 223.1443 67.3 3 + 225.1646 297.9 16 + 227.142 71.3 3 + 228.1823 121.5 6 + 231.1728 114 6 + 233.1288 214.6 11 + 235.1517 143.7 7 + 237.1609 457.8 25 + 239.144 170.3 9 + 239.1758 586.6 32 + 241.1585 58.3 3 + 243.1767 241.4 13 + 243.2104 77.3 4 + 245.1908 95.2 5 + 246.1883 27.5 1 + 251.1778 147.8 8 + 253.163 60.3 3 + 253.1958 776.2 42 + 254.1998 41.6 2 + 255.1733 118.8 6 + 256.1703 75.3 4 + 265.197 218.8 12 + 269.0005 55.2 3 + 269.1909 114.1 6 + 271.1386 144.4 7 + 271.1643 76.3 4 + 271.2062 700 38 + 272.2099 124.2 6 + 277.1935 699 38 + 278.1984 160.3 8 + 283.2044 146 8 + 295.2065 1123 61 + 295.9962 72.4 3 + 296.2118 88 4 + 298.1899 31.9 1 + 313.2163 1007.6 55 + 315.192 155.6 8 + 317.1782 24.9 1 + 331.2262 1983 109 + 332.2292 241.7 13 + 355.2245 146.4 8 + 373.2373 1789.1 98 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103707_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103707_F638.txt new file mode 100644 index 00000000000..c24355c72bd --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103707_F638.txt @@ -0,0 +1,213 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103707_F638 +RECORD_TITLE: Deoxycorticosterone acetate; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1037 +CH$NAME: Deoxycorticosterone acetate +CH$NAME: Percorten +CH$NAME: [2-(10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C23H32O4 +CH$EXACT_MASS: 372.2301 +CH$SMILES: CC(=O)OCC(=O)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C +CH$IUPAC: InChI=1S/C23H32O4/c1-14(24)27-13-21(26)20-7-6-18-17-5-4-15-12-16(25)8-10-22(15,2)19(17)9-11-23(18,20)3/h12,17-20H,4-11,13H2,1-3H3 +CH$LINK: CAS 56-47-3 +CH$LINK: PUBCHEM CID:3001 +CH$LINK: INCHIKEY VPGRYOFKCNULNK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2894 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1112 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.184 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 415.213 +MS$FOCUSED_ION: PRECURSOR_M/Z 373.2373 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 255896 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00dj-4429000000-9f532a26d349b5cf1981 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0374 C6H5+ 1 77.0386 -14.95 + 79.0558 C6H7+ 1 79.0542 19.97 + 81.0697 C6H9+ 1 81.0699 -2.54 + 83.0484 C5H7O+ 1 83.0491 -9.21 + 93.0698 C7H9+ 1 93.0699 -1.22 + 95.0859 C7H11+ 1 95.0855 4.43 + 97.0651 C6H9O+ 1 97.0648 3.18 + 101.0219 C4H5O3+ 1 101.0233 -13.84 + 103.0395 C4H7O3+ 1 103.039 4.72 + 105.0694 C8H9+ 1 105.0699 -4.85 + 107.0472 C7H7O+ 1 107.0491 -18.28 + 107.0847 C8H11+ 1 107.0855 -8 + 109.0647 C7H9O+ 1 109.0648 -0.87 + 119.086 C9H11+ 1 119.0855 3.67 + 121.1021 C9H13+ 1 121.1012 7.51 + 123.0799 C8H11O+ 1 123.0804 -4.79 + 131.0858 C10H11+ 1 131.0855 1.99 + 133.1001 C10H13+ 1 133.1012 -8.3 + 135.1167 C10H15+ 1 135.1168 -0.78 + 141.0701 C11H9+ 1 141.0699 1.24 + 143.0851 C11H11+ 1 143.0855 -3.16 + 145.0996 C11H13+ 1 145.1012 -10.74 + 154.0755 C12H10+ 1 154.0777 -14.48 + 157.1008 C12H13+ 1 157.1012 -2.64 + 162.1369 C12H18+ 1 162.1403 -21.26 + 163.1139 C11H15O+ 1 163.1117 13.45 + 164.1168 C11H16O+ 1 164.1196 -16.93 + 165.0917 C10H13O2+ 1 165.091 3.92 + 169.098 C13H13+ 1 169.1012 -18.92 + 171.1163 C13H15+ 1 171.1168 -2.93 + 172.126 C13H16+ 1 172.1247 7.96 + 173.1349 C13H17+ 1 173.1325 14.28 + 175.1091 C12H15O+ 1 175.1117 -15.31 + 175.1459 C13H19+ 1 175.1481 -12.97 + 177.1286 C12H17O+ 1 177.1274 6.57 + 183.1187 C14H15+ 1 183.1168 10.44 + 185.129 C14H17+ 1 185.1325 -18.53 + 187.1114 C13H15O+ 1 187.1117 -1.8 + 187.1483 C14H19+ 1 187.1481 0.77 + 189.1275 C13H17O+ 1 189.1274 0.37 + 195.1401 C12H19O2+ 1 195.138 11.04 + 199.1119 C14H15O+ 1 199.1117 0.62 + 199.1484 C15H19+ 1 199.1481 1.29 + 202.1325 C14H18O+ 1 202.1352 -13.27 + 203.1438 C14H19O+ 1 203.143 3.78 + 209.1298 C16H17+ 1 209.1325 -12.94 + 210.1298 C12H18O3+ 1 210.125 22.83 + 211.1469 C16H19+ 1 211.1481 -5.91 + 213.1627 C16H21+ 1 213.1638 -5.23 + 217.1202 C14H17O2+ 1 217.1223 -9.93 + 221.1334 C17H17+ 1 221.1325 4.31 + 225.1615 C17H21+ 1 225.1638 -9.94 + 227.1764 C17H23+ 1 227.1794 -13.14 + 229.1589 C16H21O+ 1 229.1587 0.82 + 241.1537 C17H21O+ 1 241.1587 -20.54 + 249.1639 C19H21+ 1 249.1638 0.49 + 251.1828 C19H23+ 1 251.1794 13.43 + 253.1957 C19H25+ 1 253.1951 2.33 + 255.1712 C18H23O+ 1 255.1743 -12.13 + 256.179 C18H24O+ 1 256.1822 -12.25 + 262.1684 C20H22+ 1 262.1716 -12.37 + 265.1827 C16H25O3+ 1 265.1798 10.76 + 267.1757 C19H23O+ 1 267.1743 5.04 + 267.2091 C20H27+ 1 267.2107 -6.01 + 268.2165 C20H28+ 1 268.2186 -7.59 + 269.19 C19H25O+ 1 269.19 -0.09 + 269.2141 C16H29O3+ 1 269.2111 11.15 + 271.2072 C19H27O+ 1 271.2056 5.6 + 273.1846 C18H25O2+ 1 273.1849 -1.24 + 277.1983 C21H25+ 1 277.1951 11.54 + 283.2044 C20H27O+ 1 283.2056 -4.47 + 287.1648 C18H23O3+ 1 287.1642 2.24 + 289.1792 C18H25O3+ 1 289.1798 -2.01 + 291.1914 C18H27O3+ 1 291.1955 -14.13 + 295.2057 C21H27O+ 1 295.2056 0.32 + 296.2054 C17H28O4+ 1 296.1982 24.11 + 299.2018 C20H27O2+ 1 299.2006 3.99 + 313.2174 C21H29O2+ 1 313.2162 3.81 + 314.2216 C21H30O2+ 1 314.224 -7.64 + 331.2273 C21H31O3+ 1 331.2268 1.63 + 332.2285 C21H32O3+ 1 332.2346 -18.4 + 355.2289 C23H31O3+ 1 355.2268 5.91 + 373.2387 C23H33O4+ 1 373.2373 3.54 +PK$NUM_PEAK: 83 +PK$PEAK: m/z int. rel.int. + 77.0374 109.7 4 + 79.0558 216.2 9 + 81.0697 242.4 10 + 83.0484 211.3 9 + 93.0698 146.6 6 + 95.0859 148.8 6 + 97.0651 12484.8 537 + 101.0219 203.6 8 + 103.0395 95 4 + 105.0694 56.7 2 + 107.0472 38.1 1 + 107.0847 402.5 17 + 109.0647 7376.7 317 + 119.086 110.2 4 + 121.1021 176 7 + 123.0799 432.8 18 + 131.0858 185.1 7 + 133.1001 297.7 12 + 135.1167 395.2 17 + 141.0701 94.6 4 + 143.0851 235.2 10 + 145.0996 222 9 + 154.0755 126.7 5 + 157.1008 261 11 + 162.1369 246.4 10 + 163.1139 190.4 8 + 164.1168 70.6 3 + 165.0917 112.3 4 + 169.098 41.7 1 + 171.1163 389.8 16 + 172.126 136.5 5 + 173.1349 309.2 13 + 175.1091 73.2 3 + 175.1459 76.3 3 + 177.1286 63.6 2 + 183.1187 133 5 + 185.129 178.8 7 + 187.1114 159.4 6 + 187.1483 286 12 + 189.1275 380.9 16 + 195.1401 55 2 + 199.1119 89 3 + 199.1484 421.7 18 + 202.1325 161.3 6 + 203.1438 179.3 7 + 209.1298 106.7 4 + 210.1298 34.3 1 + 211.1469 627.6 27 + 213.1627 266.3 11 + 217.1202 228.7 9 + 221.1334 50.4 2 + 225.1615 183.3 7 + 227.1764 86.6 3 + 229.1589 374.3 16 + 241.1537 89.5 3 + 249.1639 38.1 1 + 251.1828 108.1 4 + 253.1957 337.5 14 + 255.1712 119.4 5 + 256.179 99.4 4 + 262.1684 50.5 2 + 265.1827 122 5 + 267.1757 91.7 3 + 267.2091 402.5 17 + 268.2165 104.2 4 + 269.19 225.7 9 + 269.2141 40.2 1 + 271.2072 495.4 21 + 273.1846 57.3 2 + 277.1983 550.1 23 + 283.2044 170.3 7 + 287.1648 141 6 + 289.1792 221.5 9 + 291.1914 137.2 5 + 295.2057 2220 95 + 296.2054 346.7 14 + 299.2018 57.5 2 + 313.2174 2204.4 94 + 314.2216 169.1 7 + 331.2273 2883.2 124 + 332.2285 495.7 21 + 355.2289 343.1 14 + 373.2387 23213.2 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103813_1273.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103813_1273.txt new file mode 100644 index 00000000000..2abab5cbf21 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103813_1273.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103813_1273 +RECORD_TITLE: 1,2-Dipalmitoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1038 +CH$NAME: 1,2-Dipalmitoyl-rac-glycerol +CH$NAME: 1,2-Dipalmitoyl-sn-glycerol +CH$NAME: [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H68O5 +CH$EXACT_MASS: 568.5067 +CH$SMILES: [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1 +CH$LINK: CAS 30334-71-5 +CH$LINK: CHEBI 82929 +CH$LINK: LIPIDMAPS LMGL02010009 +CH$LINK: PUBCHEM CID:644078 +CH$LINK: INCHIKEY JEJLGIQLPYYGEE-XIFFEERXSA-N +CH$LINK: CHEMSPIDER 559127 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-553 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.208 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 591.4978 +MS$FOCUSED_ION: PRECURSOR_M/Z 551.5034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17406 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0ff1-9300030000-b2dfd14e6eadda79485b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0861 C5H11+ 1 71.0855 7.61 + 81.0709 C6H9+ 1 81.0699 13.03 + 83.0854 C6H11+ 1 83.0855 -1.51 + 85.1016 C6H13+ 1 85.1012 4.85 + 95.0861 C7H11+ 1 95.0855 6.48 + 109.1016 C8H13+ 1 109.1012 3.99 + 121.1016 C9H13+ 1 121.1012 3.44 + 123.1147 C9H15+ 1 123.1168 -17.53 + 125.1314 C9H17+ 1 125.1325 -8.26 + 180.1138 C11H16O2+ 1 180.1145 -3.51 + 292.2007 C18H28O3+ 1 292.2033 -9.03 + 383.141 C29H19O+ 1 383.143 -5.3 + 383.2703 C29H35+ 1 383.2733 -7.92 + 469.3256 C30H45O4+ 1 469.3312 -12.11 + 551.5048 C35H67O4+ 1 551.5034 2.56 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 71.0861 322.2 376 + 81.0709 554.4 648 + 83.0854 159.1 186 + 85.1016 265.8 310 + 95.0861 853.8 998 + 109.1016 296.7 347 + 121.1016 122.1 142 + 123.1147 262.1 306 + 125.1314 88 102 + 180.1138 161.4 188 + 292.2007 200.6 234 + 383.141 31.1 36 + 383.2703 109.2 127 + 469.3256 84.5 98 + 551.5048 854.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103813_E098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103813_E098.txt new file mode 100644 index 00000000000..c9bd1d812b2 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103813_E098.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103813_E098 +RECORD_TITLE: 1,2-Dipalmitoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1038 +CH$NAME: 1,2-Dipalmitoyl-rac-glycerol +CH$NAME: 1,2-Dipalmitoyl-sn-glycerol +CH$NAME: [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H68O5 +CH$EXACT_MASS: 568.5067 +CH$SMILES: [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1 +CH$LINK: CAS 30334-71-5 +CH$LINK: CHEBI 82929 +CH$LINK: LIPIDMAPS LMGL02010009 +CH$LINK: PUBCHEM CID:644078 +CH$LINK: INCHIKEY JEJLGIQLPYYGEE-XIFFEERXSA-N +CH$LINK: CHEMSPIDER 559127 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-553 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.212 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 591.498 +MS$FOCUSED_ION: PRECURSOR_M/Z 551.5034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17847 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0udi-1010090000-9741558fa201ccc74067 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0689 C6H9+ 1 81.0699 -11.69 + 85.0997 C6H13+ 1 85.1012 -17.21 + 95.0846 C7H11+ 1 95.0855 -9.33 + 97.1 C7H13+ 1 97.1012 -12.3 + 109.0998 C8H13+ 1 109.1012 -13.01 + 215.0865 C17H11+ 1 215.0855 4.55 + 240.2411 C16H32O+ 1 240.2448 -15.15 + 271.2627 C17H35O2+ 1 271.2632 -1.73 + 411.0133 C30H3O3+ 2 411.0077 13.72 + 551.5042 C35H67O4+ 1 551.5034 1.43 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 81.0689 72.9 25 + 85.0997 166.3 57 + 95.0846 131.8 45 + 97.1 65.9 22 + 109.0998 299.5 103 + 215.0865 65.5 22 + 240.2411 273.6 94 + 271.2627 62.1 21 + 411.0133 27.8 9 + 551.5042 2881.3 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103814_A098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103814_A098.txt new file mode 100644 index 00000000000..0cd7f8631a7 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103814_A098.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103814_A098 +RECORD_TITLE: 1,2-Dipalmitoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1038 +CH$NAME: 1,2-Dipalmitoyl-rac-glycerol +CH$NAME: 1,2-Dipalmitoyl-sn-glycerol +CH$NAME: [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H68O5 +CH$EXACT_MASS: 568.5067 +CH$SMILES: [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1 +CH$LINK: CAS 30334-71-5 +CH$LINK: CHEBI 82929 +CH$LINK: LIPIDMAPS LMGL02010009 +CH$LINK: PUBCHEM CID:644078 +CH$LINK: INCHIKEY JEJLGIQLPYYGEE-XIFFEERXSA-N +CH$LINK: CHEMSPIDER 559127 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-552 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.184 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 591.4973 +MS$FOCUSED_ION: PRECURSOR_M/Z 551.5034 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6242 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-006t-9000000000-73733b6ce81c6ba62471 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0854 C5H11+ 1 71.0855 -2.42 + 85.1021 C6H13+ 1 85.1012 11.05 + 95.0845 C7H11+ 1 95.0855 -10.36 + 97.1014 C7H13+ 1 97.1012 2.16 + 109.1003 C8H13+ 1 109.1012 -8.08 + 465.2394 C32H33O3+ 1 465.2424 -6.52 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 71.0854 596.1 999 + 85.1021 195.2 327 + 95.0845 469.8 787 + 97.1014 181 303 + 109.1003 143.7 240 + 465.2394 108.3 181 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103816_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103816_2347.txt new file mode 100644 index 00000000000..d3c077aeb7c --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103816_2347.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103816_2347 +RECORD_TITLE: 1,2-Dipalmitoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1038 +CH$NAME: 1,2-Dipalmitoyl-rac-glycerol +CH$NAME: 1,2-Dipalmitoyl-sn-glycerol +CH$NAME: [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H68O5 +CH$EXACT_MASS: 568.5067 +CH$SMILES: [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1 +CH$LINK: CAS 30334-71-5 +CH$LINK: CHEBI 82929 +CH$LINK: LIPIDMAPS LMGL02010009 +CH$LINK: PUBCHEM CID:644078 +CH$LINK: INCHIKEY JEJLGIQLPYYGEE-XIFFEERXSA-N +CH$LINK: CHEMSPIDER 559127 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-536 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.156 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 591.498 +MS$FOCUSED_ION: PRECURSOR_M/Z 591.4959 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2097 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0gwb-9808030000-031d70e57652ed48fb94 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0697 C6H9+ 1 81.0699 -2.05 + 95.0837 C5H12Na+ 2 95.0831 5.79 + 123.1161 C9H15+ 2 123.1168 -5.56 + 151.1473 C11H19+ 2 151.1481 -5.19 + 313.2744 C19H37O3+ 2 313.2737 2.24 + 398.2331 C28H30O2+ 2 398.224 22.77 + 535.3456 C34H47O5+ 2 535.3418 7.06 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 81.0697 130.1 999 + 95.0837 72.2 554 + 123.1161 76.4 586 + 151.1473 110.5 848 + 313.2744 98.4 755 + 398.2331 103.6 795 + 535.3456 84.7 650 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103816_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103816_9EE2.txt new file mode 100644 index 00000000000..2f6306a83ff --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103816_9EE2.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103816_9EE2 +RECORD_TITLE: 1,2-Dipalmitoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1038 +CH$NAME: 1,2-Dipalmitoyl-rac-glycerol +CH$NAME: 1,2-Dipalmitoyl-sn-glycerol +CH$NAME: [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H68O5 +CH$EXACT_MASS: 568.5067 +CH$SMILES: [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1 +CH$LINK: CAS 30334-71-5 +CH$LINK: CHEBI 82929 +CH$LINK: LIPIDMAPS LMGL02010009 +CH$LINK: PUBCHEM CID:644078 +CH$LINK: INCHIKEY JEJLGIQLPYYGEE-XIFFEERXSA-N +CH$LINK: CHEMSPIDER 559127 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-600 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.156 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 591.4977 +MS$FOCUSED_ION: PRECURSOR_M/Z 591.4959 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 311571 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0006-0000090000-420e959abbd64579d056 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.086 C5H11+ 1 71.0855 6.39 + 279.2284 C16H32NaO2+ 2 279.2295 -3.93 + 313.2737 C19H37O3+ 2 313.2737 0.08 + 320.3599 C18H49NaO2+ 2 320.3625 -8.19 + 335.2558 C19H36NaO3+ 2 335.2557 0.54 + 488.3087 C34H41NaO+ 1 488.305 7.56 + 512.4164 C32H57NaO3+ 2 512.42 -7.06 + 591.4968 C35H68NaO5+ 1 591.4959 1.52 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 71.086 154.3 2 + 279.2284 67.2 1 + 313.2737 171.4 2 + 320.3599 108.5 1 + 335.2558 273.3 4 + 488.3087 106.4 1 + 512.4164 91.8 1 + 591.4968 64968.7 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103816_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103816_CC60.txt new file mode 100644 index 00000000000..47df292b07a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103816_CC60.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103816_CC60 +RECORD_TITLE: 1,2-Dipalmitoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1038 +CH$NAME: 1,2-Dipalmitoyl-rac-glycerol +CH$NAME: 1,2-Dipalmitoyl-sn-glycerol +CH$NAME: [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H68O5 +CH$EXACT_MASS: 568.5067 +CH$SMILES: [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1 +CH$LINK: CAS 30334-71-5 +CH$LINK: CHEBI 82929 +CH$LINK: LIPIDMAPS LMGL02010009 +CH$LINK: PUBCHEM CID:644078 +CH$LINK: INCHIKEY JEJLGIQLPYYGEE-XIFFEERXSA-N +CH$LINK: CHEMSPIDER 559127 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-594 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.151 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 591.4981 +MS$FOCUSED_ION: PRECURSOR_M/Z 591.4959 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 141036 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0006-0000090000-59bf933ca8db12f562e8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0854 C5H11+ 1 71.0855 -2.48 + 83.0828 C4H12Na+ 1 83.0831 -3.36 + 85.0992 C4H14Na+ 2 85.0988 5.32 + 97.1014 C7H13+ 1 97.1012 2.64 + 109.1015 C8H13+ 2 109.1012 2.68 + 123.1167 C9H15+ 2 123.1168 -1.39 + 279.2331 C18H31O2+ 2 279.2319 4.55 + 280.2326 C16H33NaO2+ 1 280.2373 -16.82 + 313.274 C19H37O3+ 2 313.2737 0.95 + 314.2741 C17H39NaO3+ 2 314.2791 -15.96 + 335.2541 C19H36NaO3+ 2 335.2557 -4.75 + 336.341 C23H44O+ 2 336.3387 7 + 364.227 C21H32O5+ 2 364.2244 6.95 + 488.4039 C35H52O+ 2 488.4013 5.45 + 535.157 C34H24NaO5+ 1 535.1516 10.06 + 591.497 C35H68NaO5+ 1 591.4959 1.88 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 71.0854 118.4 4 + 83.0828 140.4 4 + 85.0992 89.6 3 + 97.1014 145.4 4 + 109.1015 90.4 3 + 123.1167 118.8 4 + 279.2331 59.7 2 + 280.2326 51.2 1 + 313.274 564.9 19 + 314.2741 185 6 + 335.2541 305.2 10 + 336.341 36.2 1 + 364.227 180.9 6 + 488.4039 137.8 4 + 535.157 73.8 2 + 591.497 29191.8 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103822_E2CE.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103822_E2CE.txt new file mode 100644 index 00000000000..ad2283368d7 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103822_E2CE.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103822_E2CE +RECORD_TITLE: 1,2-Dipalmitoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+NH4]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1038 +CH$NAME: 1,2-Dipalmitoyl-rac-glycerol +CH$NAME: 1,2-Dipalmitoyl-sn-glycerol +CH$NAME: [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H68O5 +CH$EXACT_MASS: 568.5067 +CH$SMILES: [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1 +CH$LINK: CAS 30334-71-5 +CH$LINK: CHEBI 82929 +CH$LINK: LIPIDMAPS LMGL02010009 +CH$LINK: PUBCHEM CID:644078 +CH$LINK: INCHIKEY JEJLGIQLPYYGEE-XIFFEERXSA-N +CH$LINK: CHEMSPIDER 559127 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-588 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.240 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 591.4972 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.5405 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 77696 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0ik9-0009050000-a37dd09754a57c6e0f6a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0863 C5H11+ 1 71.0855 10.88 + 89.0594 C4H9O2+ 1 89.0597 -3.57 + 95.0845 C7H11+ 1 95.0855 -11.02 + 117.0562 C8H7N+ 2 117.0573 -9.41 + 139.1458 C10H19+ 1 139.1481 -16.79 + 239.2395 C16H31O+ 1 239.2369 10.52 + 257.2435 C16H33O2+ 1 257.2475 -15.56 + 313.2737 C19H37O3+ 2 313.2737 -0.09 + 314.2778 C19H38O3+ 2 314.2815 -11.99 + 314.5591 C19H72N+ 1 314.5659 -21.7 + 358.2821 C24H38O2+ 2 358.2866 -12.66 + 360.3214 C21H44O4+ 2 360.3234 -5.61 + 407.1715 C24H25NO5+ 4 407.1727 -3.03 + 551.5044 C35H67O4+ 2 551.5034 1.76 + 552.5073 C35H68O4+ 2 552.5112 -7.11 + 586.5329 C35H72NO5+ 1 586.5405 -12.96 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 71.0863 81.8 7 + 89.0594 104.7 9 + 95.0845 206.4 18 + 117.0562 81.8 7 + 139.1458 135.2 12 + 239.2395 57.8 5 + 257.2435 114.5 10 + 313.2737 11123.7 999 + 314.2778 1151.5 103 + 314.5591 100.3 9 + 358.2821 43.4 3 + 360.3214 105.9 9 + 407.1715 35 3 + 551.5044 6537.8 587 + 552.5073 1224.8 109 + 586.5329 42 3 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103823_D7C8.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103823_D7C8.txt new file mode 100644 index 00000000000..657ea86015d --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103823_D7C8.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103823_D7C8 +RECORD_TITLE: 1,2-Dipalmitoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+NH4]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1038 +CH$NAME: 1,2-Dipalmitoyl-rac-glycerol +CH$NAME: 1,2-Dipalmitoyl-sn-glycerol +CH$NAME: [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H68O5 +CH$EXACT_MASS: 568.5067 +CH$SMILES: [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1 +CH$LINK: CAS 30334-71-5 +CH$LINK: CHEBI 82929 +CH$LINK: LIPIDMAPS LMGL02010009 +CH$LINK: PUBCHEM CID:644078 +CH$LINK: INCHIKEY JEJLGIQLPYYGEE-XIFFEERXSA-N +CH$LINK: CHEMSPIDER 559127 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1055 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.212 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 591.4977 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.5405 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 29700 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-01xa-9111000000-8d9a9c86a498214aa4c2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0858 C5H11+ 1 71.0855 3.65 + 81.0701 C6H9+ 1 81.0699 2.52 + 83.0848 C6H11+ 1 83.0855 -9.24 + 85.0642 C5H9O+ 1 85.0648 -7.45 + 85.1022 C6H13+ 1 85.1012 12.42 + 87.0446 C4H7O2+ 1 87.0441 5.92 + 89.0591 C4H9O2+ 1 89.0597 -7.15 + 95.0851 C7H11+ 1 95.0855 -4.93 + 97.1007 C7H13+ 1 97.1012 -5.25 + 99.0822 C6H11O+ 1 99.0804 17.37 + 109.1013 C8H13+ 1 109.1012 1.37 + 123.1161 C9H15+ 1 123.1168 -5.65 + 221.1583 C10H23NO4+ 2 221.1622 -17.36 + 221.1902 C15H25O+ 1 221.19 0.77 + 256.2599 C13H36O4+ 2 256.2608 -3.63 + 257.2484 C16H33O2+ 1 257.2475 3.42 + 313.2748 C19H37O3+ 3 313.2737 3.59 + 418.2473 C28H34O3+ 3 418.2502 -7.02 + 485.2658 C32H37O4+ 3 485.2686 -5.93 + 551.4968 C34H65NO4+ 2 551.4908 10.86 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 71.0858 1155.8 752 + 81.0701 1215.2 790 + 83.0848 475.2 309 + 85.0642 66.2 43 + 85.1022 466.8 303 + 87.0446 74.3 48 + 89.0591 476.7 310 + 95.0851 1535 999 + 97.1007 133.4 86 + 99.0822 125.8 81 + 109.1013 538.8 350 + 123.1161 217.1 141 + 221.1583 265.4 172 + 221.1902 37 24 + 256.2599 62.5 40 + 257.2484 295.1 192 + 313.2748 1263.4 822 + 418.2473 42.4 27 + 485.2658 51.4 33 + 551.4968 31.2 20 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103824_02B7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103824_02B7.txt new file mode 100644 index 00000000000..37b9db3626b --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103824_02B7.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103824_02B7 +RECORD_TITLE: 1,2-Dipalmitoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+NH4]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1038 +CH$NAME: 1,2-Dipalmitoyl-rac-glycerol +CH$NAME: 1,2-Dipalmitoyl-sn-glycerol +CH$NAME: [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H68O5 +CH$EXACT_MASS: 568.5067 +CH$SMILES: [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1 +CH$LINK: CAS 30334-71-5 +CH$LINK: CHEBI 82929 +CH$LINK: LIPIDMAPS LMGL02010009 +CH$LINK: PUBCHEM CID:644078 +CH$LINK: INCHIKEY JEJLGIQLPYYGEE-XIFFEERXSA-N +CH$LINK: CHEMSPIDER 559127 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-777 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.208 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 591.4978 +MS$FOCUSED_ION: PRECURSOR_M/Z 586.5405 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 86290 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-2019020000-f03b8b8520971439f71d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0858 C5H11+ 1 71.0855 4.33 + 79.053 C6H7+ 1 79.0542 -15.92 + 81.0704 C6H9+ 1 81.0699 6.34 + 81.2449 C3H31N+ 1 81.2451 -2.23 + 83.0857 C6H11+ 1 83.0855 2.01 + 85.1008 C6H13+ 1 85.1012 -4.34 + 95.0837 C7H11+ 1 95.0855 -18.74 + 97.1004 C7H13+ 1 97.1012 -7.9 + 99.1188 C7H15+ 1 99.1168 19.73 + 103.0739 C5H11O2+ 1 103.0754 -14.27 + 109.1008 C8H13+ 1 109.1012 -3.79 + 113.0584 C6H9O2+ 1 113.0597 -11.52 + 123.116 C9H15+ 1 123.1168 -7.02 + 221.2236 C16H29+ 2 221.2264 -12.52 + 239.2373 C16H31O+ 1 239.2369 1.45 + 250.18 C15H24NO2+ 2 250.1802 -0.62 + 257.2474 C16H33O2+ 1 257.2475 -0.47 + 263.9799 C18O3+ 1 263.9842 -16.42 + 311.5332 C15H69NO3+ 2 311.5272 19.11 + 312.1817 C16H26NO5+ 3 312.1805 3.68 + 313.2744 C19H37O3+ 2 313.2737 2.29 + 314.2775 C19H38O3+ 2 314.2815 -12.79 + 347.0607 C23H9NO3+ 1 347.0577 8.64 + 474.3092 C32H42O3+ 3 474.3128 -7.61 + 502.1175 C35H18O4+ 2 502.12 -4.81 + 551.5039 C35H67O4+ 2 551.5034 0.91 + 552.5083 C35H68O4+ 2 552.5112 -5.36 + 586.5279 C35H72NO5+ 1 586.5405 -21.55 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 71.0858 877.3 72 + 79.053 269.3 22 + 81.0704 148.1 12 + 81.2449 32.1 2 + 83.0857 747.6 61 + 85.1008 290.6 23 + 95.0837 471 38 + 97.1004 302.8 24 + 99.1188 255.7 21 + 103.0739 75.5 6 + 109.1008 619.4 50 + 113.0584 27.2 2 + 123.116 503.3 41 + 221.2236 131.6 10 + 239.2373 1259.1 103 + 250.18 187 15 + 257.2474 401.9 33 + 263.9799 47.9 3 + 311.5332 48.5 3 + 312.1817 21.9 1 + 313.2744 12156.5 999 + 314.2775 460.4 37 + 347.0607 142.2 11 + 474.3092 74.1 6 + 502.1175 45.9 3 + 551.5039 3514.2 288 + 552.5083 626.7 51 + 586.5279 77.6 6 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103831_187B.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103831_187B.txt new file mode 100644 index 00000000000..5b05afbf0df --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103831_187B.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103831_187B +RECORD_TITLE: 1,2-Dipalmitoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1038 +CH$NAME: 1,2-Dipalmitoyl-rac-glycerol +CH$NAME: 1,2-Dipalmitoyl-sn-glycerol +CH$NAME: [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H68O5 +CH$EXACT_MASS: 568.5067 +CH$SMILES: [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1 +CH$LINK: CAS 30334-71-5 +CH$LINK: CHEBI 82929 +CH$LINK: LIPIDMAPS LMGL02010009 +CH$LINK: PUBCHEM CID:644078 +CH$LINK: INCHIKEY JEJLGIQLPYYGEE-XIFFEERXSA-N +CH$LINK: CHEMSPIDER 559127 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1641 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.186 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 223.0291 +MS$FOCUSED_ION: PRECURSOR_M/Z 627.5205 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9150 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03dj-0359710000-5a5dca510f47e074f39b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.0591 C6H9O2- 1 113.0608 -15.06 + 125.3054 C3H41O3- 1 125.3061 -5.38 + 234.4537 C5H62O7- 1 234.4501 15.55 + 248.083 C17H12O2- 1 248.0843 -5.04 + 314.0066 C22H2O3- 1 314.0009 17.89 + 314.0478 C16H10O7- 1 314.0432 14.67 + 329.504 C22H65- 1 329.5092 -15.61 + 390.4305 C21H58O5- 2 390.429 3.89 + 400.0779 C27H12O4- 1 400.0741 9.46 + 446.3841 C29H50O3- 2 446.3765 16.97 + 473.0466 C32H9O5- 1 473.0455 2.27 + 496.9943 C36HO4- 1 496.988 12.63 + 520.5161 C35H68O2- 2 520.5225 -12.26 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 113.0591 59.9 396 + 125.3054 23 152 + 234.4537 40.5 267 + 248.083 96.1 635 + 314.0066 151 999 + 314.0478 22 145 + 329.504 18.9 125 + 390.4305 50.7 335 + 400.0779 54.9 363 + 446.3841 85.9 568 + 473.0466 28.9 191 + 496.9943 24.7 163 + 520.5161 30 198 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103831_3B51.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103831_3B51.txt new file mode 100644 index 00000000000..4ca6a9b1a25 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103831_3B51.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103831_3B51 +RECORD_TITLE: 1,2-Dipalmitoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1038 +CH$NAME: 1,2-Dipalmitoyl-rac-glycerol +CH$NAME: 1,2-Dipalmitoyl-sn-glycerol +CH$NAME: [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H68O5 +CH$EXACT_MASS: 568.5067 +CH$SMILES: [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1 +CH$LINK: CAS 30334-71-5 +CH$LINK: CHEBI 82929 +CH$LINK: LIPIDMAPS LMGL02010009 +CH$LINK: PUBCHEM CID:644078 +CH$LINK: INCHIKEY JEJLGIQLPYYGEE-XIFFEERXSA-N +CH$LINK: CHEMSPIDER 559127 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 93-1591 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.191 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 223.0284 +MS$FOCUSED_ION: PRECURSOR_M/Z 627.5205 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8827 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0w94-0434490000-ee6613de207663a090b8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 190.5334 C6H70O3- 1 190.533 1.92 + 223.058 C18H7- 2 223.0553 12.12 + 224.0271 C17H4O- 2 224.0268 1.47 + 395.5543 C27H71- 1 395.5561 -4.72 + 424.1781 C32H24O- 2 424.1833 -12.28 + 451.2158 C27H31O6- 2 451.2126 6.96 + 461.373 C33H49O- 2 461.3789 -12.81 + 494.0288 C34H6O5- 1 494.0221 13.65 + 502.0913 C34H14O5- 1 502.0847 13.16 + 551.5158 C32H71O6- 2 551.5256 -17.73 + 564.5135 C36H68O4- 1 564.5123 2.14 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 190.5334 107.8 878 + 223.058 31.2 254 + 224.0271 74.3 605 + 395.5543 122.5 999 + 424.1781 37.8 308 + 451.2158 25.2 205 + 461.373 21 171 + 494.0288 31.3 254 + 502.0913 84.3 687 + 551.5158 42.2 344 + 564.5135 111.9 911 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103831_D0B8.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103831_D0B8.txt new file mode 100644 index 00000000000..45e5d5a875d --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103831_D0B8.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103831_D0B8 +RECORD_TITLE: 1,2-Dipalmitoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1038 +CH$NAME: 1,2-Dipalmitoyl-rac-glycerol +CH$NAME: 1,2-Dipalmitoyl-sn-glycerol +CH$NAME: [(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C35H68O5 +CH$EXACT_MASS: 568.5067 +CH$SMILES: [H][C@](CO)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C35H68O5/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(37)39-32-33(31-36)40-35(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33,36H,3-32H2,1-2H3/t33-/m0/s1 +CH$LINK: CAS 30334-71-5 +CH$LINK: CHEBI 82929 +CH$LINK: LIPIDMAPS LMGL02010009 +CH$LINK: PUBCHEM CID:644078 +CH$LINK: INCHIKEY JEJLGIQLPYYGEE-XIFFEERXSA-N +CH$LINK: CHEMSPIDER 559127 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1588 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.191 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 223.0293 +MS$FOCUSED_ION: PRECURSOR_M/Z 627.5205 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11846 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0pk9-1193110000-68d2991165cae7046f15 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.2308 C2H30O- 1 70.2302 8.24 + 87.493 C2H63- 1 87.4935 -6.09 + 102.1989 C5H26O- 1 102.1989 -0.46 + 208.9747 C8HO7- 1 208.9728 8.99 + 224.0252 C17H4O- 1 224.0268 -7.2 + 244.9893 C15HO4- 1 244.988 5.21 + 276.1695 C17H24O3- 1 276.1731 -12.97 + 277.3569 C11H49O6- 1 277.3535 12.5 + 295.3111 C13H43O6- 1 295.3065 15.68 + 303.0479 C22H7O2- 2 303.0452 9.03 + 321.0953 C16H17O7- 2 321.098 -8.36 + 341.3475 C15H49O7- 2 341.3484 -2.48 + 379.1231 C22H19O6- 1 379.1187 11.69 + 499.1619 C33H23O5- 2 499.1551 13.63 + 541.2728 C34H37O6- 1 541.2596 24.46 + 585.2784 C36H41O7- 1 585.2858 -12.58 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 70.2308 35.4 146 + 87.493 28.8 119 + 102.1989 89.6 371 + 208.9747 241.2 999 + 224.0252 50.9 211 + 244.9893 44.1 182 + 276.1695 81.8 338 + 277.3569 21.6 89 + 295.3111 50.1 207 + 303.0479 51.5 213 + 321.0953 76 314 + 341.3475 36 149 + 379.1231 44.4 183 + 499.1619 63.6 263 + 541.2728 42.7 176 + 585.2784 23.2 96 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103912_1273.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103912_1273.txt new file mode 100644 index 00000000000..b85fb7fe1ee --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103912_1273.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103912_1273 +RECORD_TITLE: 1,2-dioctanoyl-sn-glycerol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1039 +CH$NAME: 1,2-dioctanoyl-sn-glycerol +CH$NAME: 1,2-Dioctanoylglycerol +CH$NAME: (3-hydroxy-2-octanoyloxypropyl) octanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C19H36O5 +CH$EXACT_MASS: 344.2563 +CH$SMILES: CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC +CH$IUPAC: InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3 +CH$LINK: CAS 6226-22-8 +CH$LINK: PUBCHEM CID:1323 +CH$LINK: INCHIKEY ZQBULZYTDGUSSK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1283 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 99-1597 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.186 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 367.2467 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.253 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3543 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0900000000-053c6cd1fbf93aea55fa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.0995 C8H13+ 1 109.1012 -15.21 + 127.1106 C8H15O+ 1 127.1117 -9.06 + 265.1269 C18H17O2+ 1 265.1223 17.35 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 109.0995 560 999 + 127.1106 263.7 470 + 265.1269 33 58 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103912_A098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103912_A098.txt new file mode 100644 index 00000000000..8071c8a7b76 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103912_A098.txt @@ -0,0 +1,49 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103912_A098 +RECORD_TITLE: 1,2-dioctanoyl-sn-glycerol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1039 +CH$NAME: 1,2-dioctanoyl-sn-glycerol +CH$NAME: 1,2-Dioctanoylglycerol +CH$NAME: (3-hydroxy-2-octanoyloxypropyl) octanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C19H36O5 +CH$EXACT_MASS: 344.2563 +CH$SMILES: CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC +CH$IUPAC: InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3 +CH$LINK: CAS 6226-22-8 +CH$LINK: PUBCHEM CID:1323 +CH$LINK: INCHIKEY ZQBULZYTDGUSSK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1283 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 183-184 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 367.2469 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.253 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 559 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0900000000-7c68897440d6eb678ccf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 183.0121 C11H3O3+ 1 183.0077 24.29 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 183.0121 164.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103912_E098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103912_E098.txt new file mode 100644 index 00000000000..cc811261e8b --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103912_E098.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103912_E098 +RECORD_TITLE: 1,2-dioctanoyl-sn-glycerol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1039 +CH$NAME: 1,2-dioctanoyl-sn-glycerol +CH$NAME: 1,2-Dioctanoylglycerol +CH$NAME: (3-hydroxy-2-octanoyloxypropyl) octanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C19H36O5 +CH$EXACT_MASS: 344.2563 +CH$SMILES: CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC +CH$IUPAC: InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3 +CH$LINK: CAS 6226-22-8 +CH$LINK: PUBCHEM CID:1323 +CH$LINK: INCHIKEY ZQBULZYTDGUSSK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1283 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-1333 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 367.2463 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.253 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10691 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004i-0509000000-c0a7b5bdf15d027ad2b6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0679 C6H9+ 1 81.0699 -24.23 + 109.1011 C8H13+ 1 109.1012 -0.95 + 127.1104 C8H15O+ 1 127.1117 -10.3 + 211.1282 C12H19O3+ 1 211.1329 -22.19 + 327.2518 C19H35O4+ 1 327.253 -3.52 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 81.0679 122.4 104 + 109.1011 294.8 250 + 127.1104 477.7 406 + 211.1282 75.1 63 + 327.2518 1174.4 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103916_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103916_2347.txt new file mode 100644 index 00000000000..cde641a28a1 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103916_2347.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103916_2347 +RECORD_TITLE: 1,2-dioctanoyl-sn-glycerol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1039 +CH$NAME: 1,2-dioctanoyl-sn-glycerol +CH$NAME: 1,2-Dioctanoylglycerol +CH$NAME: (3-hydroxy-2-octanoyloxypropyl) octanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C19H36O5 +CH$EXACT_MASS: 344.2563 +CH$SMILES: CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC +CH$IUPAC: InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3 +CH$LINK: CAS 6226-22-8 +CH$LINK: PUBCHEM CID:1323 +CH$LINK: INCHIKEY ZQBULZYTDGUSSK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1283 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-221 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.154 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 367.247 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.2455 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1293 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-9210000000-a54f0a3156e03c42efed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0533 C6H7+ 2 79.0542 -11.27 + 83.0846 C6H11+ 2 83.0855 -10.84 + 103.0762 C5H11O2+ 1 103.0754 7.95 + 220.0885 C16H12O+ 2 220.0883 1.03 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 79.0533 54.7 247 + 83.0846 220.6 999 + 103.0762 89.7 406 + 220.0885 32.9 148 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103916_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103916_9EE2.txt new file mode 100644 index 00000000000..3d5d3b03731 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103916_9EE2.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103916_9EE2 +RECORD_TITLE: 1,2-dioctanoyl-sn-glycerol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1039 +CH$NAME: 1,2-dioctanoyl-sn-glycerol +CH$NAME: 1,2-Dioctanoylglycerol +CH$NAME: (3-hydroxy-2-octanoyloxypropyl) octanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C19H36O5 +CH$EXACT_MASS: 344.2563 +CH$SMILES: CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC +CH$IUPAC: InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3 +CH$LINK: CAS 6226-22-8 +CH$LINK: PUBCHEM CID:1323 +CH$LINK: INCHIKEY ZQBULZYTDGUSSK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1283 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 83-1075 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.154 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 367.2465 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.2455 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 101964 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014i-0009000000-3abe8c5df777c2ab2b65 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0839 C4H12Na+ 2 83.0831 9.76 + 109.1001 C8H13+ 2 109.1012 -9.57 + 145.1174 C6H18NaO2+ 1 145.1199 -17 + 167.1022 C8H16NaO2+ 1 167.1043 -12.06 + 201.1495 C11H21O3+ 2 201.1485 5.04 + 223.1336 C13H19O3+ 2 223.1329 3.37 + 238.0058 C17H2O2+ 2 238.0049 3.52 + 240.9999 C18H2Na+ 1 241.0049 -20.8 + 367.2461 C19H36NaO5+ 1 367.2455 1.72 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 83.0839 270.8 11 + 109.1001 127.5 5 + 145.1174 70 2 + 167.1022 199.4 8 + 201.1495 595.9 25 + 223.1336 365.7 15 + 238.0058 34.1 1 + 240.9999 41.8 1 + 367.2461 23421.4 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103916_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103916_CC60.txt new file mode 100644 index 00000000000..03ea43184e6 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N103916_CC60.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N103916_CC60 +RECORD_TITLE: 1,2-dioctanoyl-sn-glycerol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1039 +CH$NAME: 1,2-dioctanoyl-sn-glycerol +CH$NAME: 1,2-Dioctanoylglycerol +CH$NAME: (3-hydroxy-2-octanoyloxypropyl) octanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C19H36O5 +CH$EXACT_MASS: 344.2563 +CH$SMILES: CCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC +CH$IUPAC: InChI=1S/C19H36O5/c1-3-5-7-9-11-13-18(21)23-16-17(15-20)24-19(22)14-12-10-8-6-4-2/h17,20H,3-16H2,1-2H3 +CH$LINK: CAS 6226-22-8 +CH$LINK: PUBCHEM CID:1323 +CH$LINK: INCHIKEY ZQBULZYTDGUSSK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1283 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 103-368 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 367.247 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.2455 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6683 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0gb9-0359000000-88f25259ac0de8bc2024 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 103.0743 C5H11O2+ 2 103.0754 -10.26 + 109.0999 C6H14Na+ 2 109.0988 10.18 + 127.1119 C8H15O+ 2 127.1117 1.62 + 201.1484 C11H21O3+ 2 201.1485 -0.58 + 223.1322 C13H19O3+ 2 223.1329 -3.16 + 367.2455 C19H36NaO5+ 1 367.2455 -0.1 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 103.0743 80.1 80 + 109.0999 124.8 125 + 127.1119 144.1 144 + 201.1484 563.2 564 + 223.1322 50.4 50 + 367.2455 997.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104006_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104006_EF88.txt new file mode 100644 index 00000000000..cf527f895cf --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104006_EF88.txt @@ -0,0 +1,141 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104006_EF88 +RECORD_TITLE: N-palmitoyl-D-erythro-sphinganine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1040 +CH$NAME: N-palmitoyl-D-erythro-sphinganine +CH$NAME: N-(hexadecanoyl)-sphinganine +CH$NAME: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H69NO3 +CH$EXACT_MASS: 539.5277 +CH$SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O +CH$IUPAC: InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1 +CH$LINK: CAS 5966-29-0 +CH$LINK: CHEBI 67042 +CH$LINK: LIPIDMAPS LMSP02020001 +CH$LINK: PUBCHEM CID:5283572 +CH$LINK: INCHIKEY GCGTXOVNNFGTPQ-JHOUSYSJSA-N +CH$LINK: CHEMSPIDER 4446685 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1663 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.155 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 540.5368 +MS$FOCUSED_ION: PRECURSOR_M/Z 540.535 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 486838 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-1070090000-0e1d1afe323834665d2e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0648 C4H8N+ 1 70.0651 -4.87 + 71.0854 C5H11+ 1 71.0855 -1.7 + 74.06 C3H8NO+ 1 74.06 -0.12 + 81.0699 C6H9+ 1 81.0699 -0.2 + 83.0861 C6H11+ 1 83.0855 6.41 + 85.0992 C6H13+ 1 85.1012 -22.97 + 88.0753 C4H10NO+ 1 88.0757 -3.98 + 95.0847 C7H11+ 1 95.0855 -9.09 + 97.1013 C7H13+ 1 97.1012 1.56 + 97.278 C4H35N+ 1 97.2764 16.53 + 109.1012 C8H13+ 1 109.1012 -0.18 + 123.1161 C9H15+ 1 123.1168 -5.76 + 137.1324 C10H17+ 1 137.1325 -0.27 + 151.1457 C11H19+ 1 151.1481 -15.79 + 158.1503 C9H20NO+ 1 158.1539 -22.82 + 165.1643 C12H21+ 1 165.1638 3.37 + 180.1759 C12H22N+ 2 180.1747 6.61 + 205.1947 C15H25+ 1 205.1951 -2.07 + 212.2378 C14H30N+ 2 212.2373 2.35 + 238.2522 C16H32N+ 2 238.2529 -3.05 + 239.2375 C16H31O+ 1 239.2369 2.5 + 240.2684 C16H34N+ 2 240.2686 -0.81 + 241.2729 C13H37O3+ 2 241.2737 -3.4 + 248.0242 C19H4O+ 1 248.0257 -5.99 + 249.2573 C18H33+ 1 249.2577 -1.54 + 250.2623 C18H34+ 1 250.2655 -12.63 + 252.2736 C17H34N+ 1 252.2686 19.73 + 254.284 C17H36N+ 2 254.2842 -0.93 + 256.264 C16H34NO+ 1 256.2635 2.15 + 257.2673 C16H35NO+ 1 257.2713 -15.63 + 266.2846 C18H36N+ 2 266.2842 1.24 + 267.2846 C15H39O3+ 1 267.2894 -17.93 + 280.2606 C18H34NO+ 1 280.2635 -10.29 + 284.2946 C18H38NO+ 1 284.2948 -0.55 + 285.2992 C18H39NO+ 1 285.3026 -12.07 + 296.2958 C19H38NO+ 1 296.2948 3.47 + 298.2737 C18H36NO2+ 1 298.2741 -1.04 + 302.3055 C18H40NO2+ 1 302.3054 0.44 + 303.3077 C22H39+ 2 303.3046 10.24 + 434.2709 C28H36NO3+ 3 434.269 4.51 + 459.1935 C32H27O3+ 2 459.1955 -4.31 + 504.5139 C34H66NO+ 1 504.5139 0 + 505.5169 C34H67NO+ 1 505.5217 -9.51 + 522.5255 C34H68NO2+ 1 522.5245 1.95 + 523.5293 C34H69NO2+ 1 523.5323 -5.79 + 540.5349 C34H70NO3+ 1 540.535 -0.16 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 70.0648 1514.3 32 + 71.0854 682 14 + 74.06 132.3 2 + 81.0699 2144.1 46 + 83.0861 1854.6 40 + 85.0992 139.6 3 + 88.0753 91 1 + 95.0847 2472.9 53 + 97.1013 938.6 20 + 97.278 50.4 1 + 109.1012 1447.7 31 + 123.1161 452.5 9 + 137.1324 366.9 7 + 151.1457 145 3 + 158.1503 199.7 4 + 165.1643 49.8 1 + 180.1759 96.3 2 + 205.1947 178.4 3 + 212.2378 153.6 3 + 238.2522 129.5 2 + 239.2375 292.7 6 + 240.2684 287 6 + 241.2729 229 4 + 248.0242 57.2 1 + 249.2573 312.2 6 + 250.2623 81.4 1 + 252.2736 140 3 + 254.284 1043.7 22 + 256.264 11199.2 241 + 257.2673 813 17 + 266.2846 11267.2 243 + 267.2846 424.5 9 + 280.2606 200.5 4 + 284.2946 20715.7 447 + 285.2992 1683.7 36 + 296.2958 158.6 3 + 298.2737 175.4 3 + 302.3055 5602.2 121 + 303.3077 248.9 5 + 434.2709 48.4 1 + 459.1935 136.1 2 + 504.5139 2733.4 59 + 505.5169 597.5 12 + 522.5255 46236.6 999 + 523.5293 9594.4 207 + 540.5349 1302.2 28 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104006_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104006_F638.txt new file mode 100644 index 00000000000..899e2bd631f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104006_F638.txt @@ -0,0 +1,125 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104006_F638 +RECORD_TITLE: N-palmitoyl-D-erythro-sphinganine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1040 +CH$NAME: N-palmitoyl-D-erythro-sphinganine +CH$NAME: N-(hexadecanoyl)-sphinganine +CH$NAME: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H69NO3 +CH$EXACT_MASS: 539.5277 +CH$SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O +CH$IUPAC: InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1 +CH$LINK: CAS 5966-29-0 +CH$LINK: CHEBI 67042 +CH$LINK: LIPIDMAPS LMSP02020001 +CH$LINK: PUBCHEM CID:5283572 +CH$LINK: INCHIKEY GCGTXOVNNFGTPQ-JHOUSYSJSA-N +CH$LINK: CHEMSPIDER 4446685 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1666 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.155 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 540.5366 +MS$FOCUSED_ION: PRECURSOR_M/Z 540.535 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 584643 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00dl-0010090000-3b981a134c338bf55ff1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0637 CH10O3+ 2 70.0624 18.44 + 71.0486 C4H7O+ 1 71.0491 -6.95 + 81.0703 C6H9+ 1 81.0699 4.87 + 84.0796 C5H10N+ 2 84.0808 -13.94 + 85.0656 C5H9O+ 1 85.0648 9.94 + 89.0601 C4H9O2+ 1 89.0597 4.02 + 95.0863 C7H11+ 1 95.0855 7.76 + 98.0962 C6H12N+ 1 98.0964 -1.82 + 109.101 C8H13+ 1 109.1012 -1.7 + 111.1178 C8H15+ 1 111.1168 8.96 + 123.1165 C9H15+ 1 123.1168 -3.05 + 125.1314 C9H17+ 1 125.1325 -8.57 + 172.1657 C10H22NO+ 1 172.1696 -22.51 + 212.2356 C11H32O3+ 2 212.2346 4.61 + 240.27 C16H34N+ 2 240.2686 5.87 + 249.2531 C18H33+ 1 249.2577 -18.48 + 252.2673 C17H34N+ 2 252.2686 -5.22 + 254.2811 C14H38O3+ 2 254.2815 -1.77 + 256.2637 C16H34NO+ 1 256.2635 0.84 + 257.2695 C16H35NO+ 1 257.2713 -7.03 + 266.2835 C18H36N+ 2 266.2842 -2.6 + 267.2878 C15H39O3+ 2 267.2894 -5.79 + 267.3108 C15H41NO2+ 2 267.3132 -8.91 + 280.267 C18H34NO+ 1 280.2635 12.63 + 284.2951 C18H38NO+ 1 284.2948 1.05 + 285.2963 C18H39NO+ 1 285.3026 -22.22 + 302.3055 C18H40NO2+ 1 302.3054 0.48 + 303.3052 C22H39+ 1 303.3046 1.93 + 327.2005 C24H25N+ 2 327.1982 7.09 + 436.0089 C31H2NO3+ 2 436.0029 13.82 + 438.3452 C30H46O2+ 2 438.3492 -9.25 + 466.1875 C34H26O2+ 2 466.1927 -11.28 + 504.512 C34H66NO+ 1 504.5139 -3.72 + 505.5189 C34H67NO+ 1 505.5217 -5.62 + 522.526 C34H68NO2+ 1 522.5245 2.98 + 523.5289 C34H69NO2+ 1 523.5323 -6.5 + 528.5417 C33H70NO3+ 1 528.535 12.59 + 540.5358 C34H70NO3+ 1 540.535 1.48 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 70.0637 348.3 6 + 71.0486 161.6 2 + 81.0703 984.1 17 + 84.0796 72.2 1 + 85.0656 112.1 1 + 89.0601 296.1 5 + 95.0863 366.3 6 + 98.0962 155 2 + 109.101 848.1 15 + 111.1178 403.7 7 + 123.1165 210.6 3 + 125.1314 97.1 1 + 172.1657 228.3 4 + 212.2356 87.2 1 + 240.27 263.4 4 + 249.2531 180.1 3 + 252.2673 77.2 1 + 254.2811 324.5 5 + 256.2637 4711.6 83 + 257.2695 83.4 1 + 266.2835 3301.2 58 + 267.2878 368.8 6 + 267.3108 125.9 2 + 280.267 68.2 1 + 284.2951 9609.1 171 + 285.2963 528.9 9 + 302.3055 3911.1 69 + 303.3052 284.5 5 + 327.2005 73.7 1 + 436.0089 104.8 1 + 438.3452 157.2 2 + 466.1875 60 1 + 504.512 1933.2 34 + 505.5189 739.1 13 + 522.526 56118.4 999 + 523.5289 11266.9 200 + 528.5417 61.4 1 + 540.5358 41645.6 741 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104006_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104006_FB57.txt new file mode 100644 index 00000000000..3c4572a4713 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104006_FB57.txt @@ -0,0 +1,151 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104006_FB57 +RECORD_TITLE: N-palmitoyl-D-erythro-sphinganine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1040 +CH$NAME: N-palmitoyl-D-erythro-sphinganine +CH$NAME: N-(hexadecanoyl)-sphinganine +CH$NAME: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H69NO3 +CH$EXACT_MASS: 539.5277 +CH$SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O +CH$IUPAC: InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1 +CH$LINK: CAS 5966-29-0 +CH$LINK: CHEBI 67042 +CH$LINK: LIPIDMAPS LMSP02020001 +CH$LINK: PUBCHEM CID:5283572 +CH$LINK: INCHIKEY GCGTXOVNNFGTPQ-JHOUSYSJSA-N +CH$LINK: CHEMSPIDER 4446685 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1387 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 540.5365 +MS$FOCUSED_ION: PRECURSOR_M/Z 540.535 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 203930 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-053s-8190000000-82a6fdb6c97b642926da +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0657 C4H8N+ 1 70.0651 7.59 + 71.0492 C4H7O+ 1 71.0491 1.04 + 71.0851 C5H11+ 1 71.0855 -5.57 + 74.0609 C3H8NO+ 1 74.06 11.15 + 74.2129 H28NO2+ 1 74.2115 19.87 + 79.056 C6H7+ 1 79.0542 22.7 + 81.0703 C6H9+ 1 81.0699 5.51 + 83.0853 C6H11+ 1 83.0855 -2.64 + 85.0649 C5H9O+ 1 85.0648 1.57 + 85.101 C6H13+ 1 85.1012 -1.95 + 86.059 C4H8NO+ 1 86.06 -11.66 + 88.0766 C4H10NO+ 1 88.0757 10.72 + 95.0857 C7H11+ 1 95.0855 1.61 + 97.1012 C7H13+ 1 97.1012 0.26 + 102.0899 C5H12NO+ 1 102.0913 -14.05 + 109.1017 C8H13+ 1 109.1012 4.98 + 111.119 C8H15+ 1 111.1168 19.8 + 114.0918 C6H12NO+ 1 114.0913 4.44 + 116.1066 C6H14NO+ 1 116.107 -3.34 + 123.1168 C9H15+ 1 123.1168 -0.26 + 124.1125 C8H14N+ 2 124.1121 3.25 + 125.1305 C9H17+ 1 125.1325 -16.1 + 138.1277 C9H16N+ 2 138.1277 0.03 + 154.1567 C7H22O3+ 2 154.1563 2.19 + 158.1529 C9H20NO+ 1 158.1539 -6.27 + 180.178 C12H22N+ 1 180.1747 18.55 + 184.2027 C9H28O3+ 2 184.2033 -2.98 + 186.1834 C11H24NO+ 1 186.1852 -9.66 + 196.2019 C10H28O3+ 2 196.2033 -6.96 + 209.0271 C16H3N+ 2 209.026 5.03 + 239.2345 C16H31O+ 1 239.2369 -10.27 + 240.2691 C16H34N+ 2 240.2686 2.21 + 249.258 C18H33+ 1 249.2577 1.4 + 252.2657 C14H36O3+ 2 252.2659 -0.67 + 254.2838 C17H36N+ 2 254.2842 -1.69 + 256.2636 C16H34NO+ 1 256.2635 0.46 + 257.2669 C16H35NO+ 1 257.2713 -17.04 + 262.2508 C15H34O3+ 2 262.2502 2.05 + 266.285 C18H36N+ 2 266.2842 2.84 + 267.2882 C15H39O3+ 2 267.2894 -4.46 + 268.2611 C17H34NO+ 1 268.2635 -8.75 + 280.2642 C18H34NO+ 1 280.2635 2.48 + 284.2957 C18H38NO+ 1 284.2948 3.17 + 285.2989 C18H39NO+ 1 285.3026 -13.02 + 302.2999 C22H38+ 2 302.2968 10.27 + 390.3175 C28H40N+ 2 390.3155 4.95 + 476.5172 C30H68O3+ 2 476.5163 1.92 + 504.5135 C34H66NO+ 1 504.5139 -0.68 + 505.5165 C34H67NO+ 1 505.5217 -10.29 + 522.525 C34H68NO2+ 1 522.5245 0.98 + 523.5289 C34H69NO2+ 1 523.5323 -6.39 +PK$NUM_PEAK: 51 +PK$PEAK: m/z int. rel.int. + 70.0657 3296.2 385 + 71.0492 290.8 33 + 71.0851 1836.3 214 + 74.0609 233.5 27 + 74.2129 36.1 4 + 79.056 381.3 44 + 81.0703 4809.6 561 + 83.0853 2282.9 266 + 85.0649 204.3 23 + 85.101 838.4 97 + 86.059 86.2 10 + 88.0766 1049.4 122 + 95.0857 6515.7 761 + 97.1012 2007.6 234 + 102.0899 642.4 75 + 109.1017 1894.7 221 + 111.119 87.2 10 + 114.0918 154.7 18 + 116.1066 428.8 50 + 123.1168 301.6 35 + 124.1125 91.1 10 + 125.1305 242.9 28 + 138.1277 174.1 20 + 154.1567 148.2 17 + 158.1529 132.1 15 + 180.178 129.5 15 + 184.2027 98.6 11 + 186.1834 101.2 11 + 196.2019 49.5 5 + 209.0271 31.1 3 + 239.2345 82 9 + 240.2691 441.5 51 + 249.258 134.7 15 + 252.2657 221.4 25 + 254.2838 1598.4 186 + 256.2636 8549.6 999 + 257.2669 573 66 + 262.2508 116.5 13 + 266.285 6286.6 734 + 267.2882 627.3 73 + 268.2611 70 8 + 280.2642 422.9 49 + 284.2957 5867.9 685 + 285.2989 474.5 55 + 302.2999 76.2 8 + 390.3175 86.7 10 + 476.5172 299 34 + 504.5135 645.2 75 + 505.5165 351.4 41 + 522.525 419 48 + 523.5289 89.4 10 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104017_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104017_2347.txt new file mode 100644 index 00000000000..0ef803df4ed --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104017_2347.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104017_2347 +RECORD_TITLE: N-palmitoyl-D-erythro-sphinganine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1040 +CH$NAME: N-palmitoyl-D-erythro-sphinganine +CH$NAME: N-(hexadecanoyl)-sphinganine +CH$NAME: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H69NO3 +CH$EXACT_MASS: 539.5277 +CH$SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O +CH$IUPAC: InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1 +CH$LINK: CAS 5966-29-0 +CH$LINK: CHEBI 67042 +CH$LINK: LIPIDMAPS LMSP02020001 +CH$LINK: PUBCHEM CID:5283572 +CH$LINK: INCHIKEY GCGTXOVNNFGTPQ-JHOUSYSJSA-N +CH$LINK: CHEMSPIDER 4446685 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 104-564 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 540.5365 +MS$FOCUSED_ION: PRECURSOR_M/Z 562.517 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3179 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03e9-0331290000-22ec44efa8ccf36e88b8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.9922 C4H2NaO2+ 1 104.9947 -23.9 + 207.0692 C14H9NO+ 2 207.0679 6.36 + 281.2898 C13H40NNaO3+ 3 281.29 -0.88 + 282.304 C15H40NO3+ 3 282.3003 13.38 + 376.2727 C25H37NaO+ 3 376.2737 -2.47 + 481.2086 C34H27NO2+ 3 481.2036 10.31 + 562.5186 C34H69NNaO3+ 1 562.517 2.88 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 104.9922 154.7 406 + 207.0692 41 107 + 281.2898 98.4 258 + 282.304 29.5 77 + 376.2727 83.6 219 + 481.2086 109.9 288 + 562.5186 380.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104017_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104017_9EE2.txt new file mode 100644 index 00000000000..365e8763e21 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104017_9EE2.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104017_9EE2 +RECORD_TITLE: N-palmitoyl-D-erythro-sphinganine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1040 +CH$NAME: N-palmitoyl-D-erythro-sphinganine +CH$NAME: N-(hexadecanoyl)-sphinganine +CH$NAME: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H69NO3 +CH$EXACT_MASS: 539.5277 +CH$SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O +CH$IUPAC: InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1 +CH$LINK: CAS 5966-29-0 +CH$LINK: CHEBI 67042 +CH$LINK: LIPIDMAPS LMSP02020001 +CH$LINK: PUBCHEM CID:5283572 +CH$LINK: INCHIKEY GCGTXOVNNFGTPQ-JHOUSYSJSA-N +CH$LINK: CHEMSPIDER 4446685 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 338-690 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.155 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 540.5366 +MS$FOCUSED_ION: PRECURSOR_M/Z 562.517 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 411734 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0000090000-851e94be958e98636d0f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 420.971 C28NNaO3+ 1 420.977 -14.26 + 562.5189 C34H69NNaO3+ 1 562.517 3.4 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 420.971 165.1 1 + 562.5189 85344.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104017_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104017_CC60.txt new file mode 100644 index 00000000000..062a4f0df8e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104017_CC60.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104017_CC60 +RECORD_TITLE: N-palmitoyl-D-erythro-sphinganine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1040 +CH$NAME: N-palmitoyl-D-erythro-sphinganine +CH$NAME: N-(hexadecanoyl)-sphinganine +CH$NAME: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H69NO3 +CH$EXACT_MASS: 539.5277 +CH$SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O +CH$IUPAC: InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1 +CH$LINK: CAS 5966-29-0 +CH$LINK: CHEBI 67042 +CH$LINK: LIPIDMAPS LMSP02020001 +CH$LINK: PUBCHEM CID:5283572 +CH$LINK: INCHIKEY GCGTXOVNNFGTPQ-JHOUSYSJSA-N +CH$LINK: CHEMSPIDER 4446685 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-1273 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.155 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 540.5368 +MS$FOCUSED_ION: PRECURSOR_M/Z 562.517 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 238506 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0000090000-c416826425a4b7e0e07f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 307.2618 C18H36NaO2+ 2 307.2608 3.55 + 544.5072 C34H67NNaO2+ 1 544.5064 1.55 + 562.5184 C34H69NNaO3+ 1 562.517 2.53 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 307.2618 182.6 3 + 544.5072 75 1 + 562.5184 51013.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104026_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104026_9CB7.txt new file mode 100644 index 00000000000..c3dd3b640c0 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104026_9CB7.txt @@ -0,0 +1,117 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104026_9CB7 +RECORD_TITLE: N-palmitoyl-D-erythro-sphinganine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1040 +CH$NAME: N-palmitoyl-D-erythro-sphinganine +CH$NAME: N-(hexadecanoyl)-sphinganine +CH$NAME: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H69NO3 +CH$EXACT_MASS: 539.5277 +CH$SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O +CH$IUPAC: InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1 +CH$LINK: CAS 5966-29-0 +CH$LINK: CHEBI 67042 +CH$LINK: LIPIDMAPS LMSP02020001 +CH$LINK: PUBCHEM CID:5283572 +CH$LINK: INCHIKEY GCGTXOVNNFGTPQ-JHOUSYSJSA-N +CH$LINK: CHEMSPIDER 4446685 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1636 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.165 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 598.5423 +MS$FOCUSED_ION: PRECURSOR_M/Z 538.5205 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 205783 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-0010090000-da5ba0cb7d42bf7e01f5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 142.067 C10H8N- 2 142.0662 5.26 + 195.3468 C10H45NO- 1 195.3507 -19.92 + 233.0278 C18H3N- 2 233.0271 3.02 + 237.2198 C16H29O- 1 237.2224 -11.06 + 237.3516 C16H45- 1 237.3527 -4.36 + 237.4388 C14H55N- 1 237.434 20.17 + 238.2254 C16H30O- 1 238.2302 -20.26 + 239.2373 C16H31O- 1 239.238 -3.1 + 254.2464 C16H32NO- 1 254.2489 -9.81 + 255.1388 C17H19O2- 1 255.1391 -0.81 + 255.2333 C16H31O2- 1 255.233 1.34 + 278.5298 C15H68NO- 1 278.5306 -3.17 + 280.2649 C18H34NO- 1 280.2646 1.2 + 281.2706 C18H35NO- 1 281.2724 -6.47 + 296.2594 C18H34NO2- 1 296.2595 -0.41 + 297.2604 C22H33- 2 297.2588 5.32 + 297.4167 C15H55NO3- 2 297.4187 -6.97 + 298.2751 C18H36NO2- 1 298.2752 -0.19 + 300.2939 C18H38NO2- 1 300.2908 10.2 + 306.1102 C19H16NO3- 2 306.1136 -10.86 + 315.5028 C17H65NO2- 1 315.5021 2.18 + 335.4399 C18H57NO3- 2 335.4344 16.49 + 370.2509 C24H34O3- 2 370.2513 -1.19 + 374.9871 C26HNO3- 1 374.9962 -24.34 + 416.2806 C29H36O2- 1 416.2721 20.43 + 418.0729 C34H10- 3 418.0788 -14.04 + 490.4999 C33H64NO- 2 490.4993 1.05 + 491.5027 C33H65NO- 1 491.5072 -9.03 + 502.5029 C34H64NO- 1 502.4993 7.14 + 503.2492 C34H33NO3- 1 503.2466 5.24 + 503.4354 C32H57NO3- 2 503.4344 1.94 + 506.5007 C34H66O2- 2 506.5068 -12.04 + 507.4914 C33H65NO2- 1 507.5021 -20.96 + 538.521 C34H68NO3- 1 538.5205 1 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 142.067 38.1 1 + 195.3468 54.1 1 + 233.0278 27.9 1 + 237.2198 653 23 + 237.3516 43.1 1 + 237.4388 60 2 + 238.2254 65.1 2 + 239.2373 275.6 10 + 254.2464 231 8 + 255.1388 27.8 1 + 255.2333 484.6 17 + 278.5298 44.3 1 + 280.2649 2259.8 82 + 281.2706 116.7 4 + 296.2594 363.2 13 + 297.2604 46.1 1 + 297.4167 31.1 1 + 298.2751 69.5 2 + 300.2939 114.6 4 + 306.1102 64.2 2 + 315.5028 64.2 2 + 335.4399 33.4 1 + 370.2509 52.3 1 + 374.9871 54 1 + 416.2806 128.8 4 + 418.0729 43.6 1 + 490.4999 875.6 32 + 491.5027 270 9 + 502.5029 89.3 3 + 503.2492 28.1 1 + 503.4354 30.3 1 + 506.5007 366.6 13 + 507.4914 42.6 1 + 538.521 27228.2 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104026_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104026_B8BB.txt new file mode 100644 index 00000000000..fdbec26fcd6 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104026_B8BB.txt @@ -0,0 +1,137 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104026_B8BB +RECORD_TITLE: N-palmitoyl-D-erythro-sphinganine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1040 +CH$NAME: N-palmitoyl-D-erythro-sphinganine +CH$NAME: N-(hexadecanoyl)-sphinganine +CH$NAME: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H69NO3 +CH$EXACT_MASS: 539.5277 +CH$SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O +CH$IUPAC: InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1 +CH$LINK: CAS 5966-29-0 +CH$LINK: CHEBI 67042 +CH$LINK: LIPIDMAPS LMSP02020001 +CH$LINK: PUBCHEM CID:5283572 +CH$LINK: INCHIKEY GCGTXOVNNFGTPQ-JHOUSYSJSA-N +CH$LINK: CHEMSPIDER 4446685 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 88-1656 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.166 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 598.5428 +MS$FOCUSED_ION: PRECURSOR_M/Z 538.5205 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 160982 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0019-0090180000-7fd90c32544cfc1de84f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 133.0841 C6H13O3- 1 133.087 -22.13 + 136.0216 C10H2N- 1 136.0193 17.22 + 142.2907 C6H38O2- 1 142.2877 20.83 + 145.2405 C7H31NO- 1 145.2411 -4.32 + 167.1671 C11H21N- 2 167.1679 -5.24 + 175.3047 C10H39O- 1 175.3006 23.3 + 192.5116 C8H66NO- 1 192.515 -17.5 + 196.519 C8H68O2- 1 196.5225 -17.88 + 222.032 C14H6O3- 2 222.0322 -1.15 + 232.3618 C13H46NO- 1 232.3585 14.1 + 237.2225 C16H29O- 1 237.2224 0.4 + 238.3354 C11H44NO3- 1 238.3327 11.29 + 239.2385 C16H31O- 1 239.238 1.92 + 239.984 C16O3- 1 239.9853 -5.2 + 253.252 C17H33O- 1 253.2537 -6.66 + 254.2491 C16H32NO- 1 254.2489 0.6 + 255.2323 C16H31O2- 1 255.233 -2.69 + 256.2365 C16H32O2- 1 256.2408 -16.56 + 265.2525 C18H33O- 1 265.2537 -4.4 + 268.211 C19H26N- 2 268.2071 14.77 + 268.2646 C17H34NO- 1 268.2646 0 + 280.2641 C18H34NO- 1 280.2646 -1.65 + 281.2672 C18H35NO- 1 281.2724 -18.38 + 282.1257 C18H18O3- 2 282.1261 -1.67 + 282.2792 C18H36NO- 1 282.2802 -3.77 + 282.3196 C19H40N- 2 282.3166 10.49 + 294.4944 C14H64NO3- 1 294.4892 17.66 + 296.2595 C18H34NO2- 1 296.2595 -0.07 + 300.2945 C18H38NO2- 1 300.2908 12.3 + 301.2447 C20H31NO- 1 301.2411 11.76 + 320.058 C26H8- 2 320.0631 -16 + 324.4553 C18H60O3- 2 324.4548 1.63 + 328.2719 C23H36O- 2 328.2772 -16.03 + 402.0625 C30H10O2- 2 402.0686 -15.13 + 438.3481 C30H46O2- 2 438.3503 -5.17 + 481.3813 C32H51NO2- 1 481.3925 -23.26 + 490.4998 C33H64NO- 2 490.4993 0.96 + 491.5008 C33H65NO- 1 491.5072 -13.03 + 503.4469 C33H59O3- 2 503.447 -0.08 + 503.4997 C34H65NO- 1 503.5072 -14.84 + 506.4962 C33H64NO2- 2 506.4943 3.78 + 507.499 C33H65NO2- 1 507.5021 -6.16 + 520.5152 C34H66NO2- 1 520.5099 10.19 + 538.5212 C34H68NO3- 1 538.5205 1.39 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 133.0841 38.7 3 + 136.0216 16.9 1 + 142.2907 39.3 3 + 145.2405 68.4 6 + 167.1671 31 2 + 175.3047 34.8 3 + 192.5116 133.2 11 + 196.519 71 6 + 222.032 22.5 1 + 232.3618 37 3 + 237.2225 1733 152 + 238.3354 42.4 3 + 239.2385 715.7 63 + 239.984 50 4 + 253.252 27.9 2 + 254.2491 326.9 28 + 255.2323 1542.7 136 + 256.2365 134.1 11 + 265.2525 21 1 + 268.211 65 5 + 268.2646 54.6 4 + 280.2641 7528.3 663 + 281.2672 468.8 41 + 282.1257 48.8 4 + 282.2792 160.6 14 + 282.3196 29.4 2 + 294.4944 37 3 + 296.2595 1434.8 126 + 300.2945 322.8 28 + 301.2447 37.4 3 + 320.058 127 11 + 324.4553 29 2 + 328.2719 31.1 2 + 402.0625 20 1 + 438.3481 55.3 4 + 481.3813 27.8 2 + 490.4998 1934.3 170 + 491.5008 409.7 36 + 503.4469 107.3 9 + 503.4997 147 12 + 506.4962 1722.3 151 + 507.499 230.5 20 + 520.5152 158.3 13 + 538.5212 11326.8 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104027_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104027_9C9C.txt new file mode 100644 index 00000000000..7dc28baad9f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104027_9C9C.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104027_9C9C +RECORD_TITLE: N-palmitoyl-D-erythro-sphinganine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1040 +CH$NAME: N-palmitoyl-D-erythro-sphinganine +CH$NAME: N-(hexadecanoyl)-sphinganine +CH$NAME: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H69NO3 +CH$EXACT_MASS: 539.5277 +CH$SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O +CH$IUPAC: InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1 +CH$LINK: CAS 5966-29-0 +CH$LINK: CHEBI 67042 +CH$LINK: LIPIDMAPS LMSP02020001 +CH$LINK: PUBCHEM CID:5283572 +CH$LINK: INCHIKEY GCGTXOVNNFGTPQ-JHOUSYSJSA-N +CH$LINK: CHEMSPIDER 4446685 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 83-1436 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 598.5427 +MS$FOCUSED_ION: PRECURSOR_M/Z 538.5205 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 58203 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001r-0090100000-8675de516ec8e133409c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 140.1557 C10H20- 1 140.157 -9.62 + 168.4442 C4H58NO3- 1 168.4422 11.55 + 235.2056 C16H27O- 1 235.2067 -4.71 + 237.2212 C16H29O- 1 237.2224 -4.84 + 239.2387 C16H31O- 1 239.238 2.57 + 253.254 C17H33O- 1 253.2537 1.31 + 254.2508 C16H32NO- 1 254.2489 7.24 + 255.2327 C16H31O2- 1 255.233 -1.01 + 255.2873 C14H39O3- 2 255.2905 -12.6 + 268.2682 C17H34NO- 1 268.2646 13.39 + 278.4829 C18H62- 1 278.4857 -10.1 + 280.2645 C18H34NO- 1 280.2646 -0.22 + 281.2694 C18H35NO- 1 281.2724 -10.66 + 281.3414 C17H45O2- 1 281.3425 -3.96 + 282.244 C17H32NO2- 1 282.2439 0.42 + 296.2573 C18H34NO2- 2 296.2595 -7.41 + 297.2675 C18H35NO2- 1 297.2673 0.69 + 298.1679 C23H22- 1 298.1727 -16.25 + 336.1598 C21H22NO3- 2 336.1605 -2.08 + 400.27 C28H34NO- 2 400.2646 13.4 + 436.1284 C31H18NO2- 1 436.1343 -13.52 + 487.302 C32H41NO3- 1 487.3092 -14.82 + 490.4986 C33H64NO- 1 490.4993 -1.44 + 491.5057 C33H65NO- 1 491.5072 -3.03 + 499.3314 C34H43O3- 1 499.3218 19.38 + 506.4906 C33H64NO2- 1 506.4943 -7.12 + 506.5251 C34H68NO- 1 506.5306 -10.97 + 507.497 C33H65NO2- 1 507.5021 -10.03 + 507.5212 C34H67O2- 1 507.5147 12.9 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 140.1557 40.5 10 + 168.4442 31.5 7 + 235.2056 157.4 39 + 237.2212 1930.7 486 + 239.2387 963.5 242 + 253.254 869.7 219 + 254.2508 316.7 79 + 255.2327 345.8 87 + 255.2873 24.8 6 + 268.2682 166.6 41 + 278.4829 50.3 12 + 280.2645 3964 999 + 281.2694 639 161 + 281.3414 42.3 10 + 282.244 32.8 8 + 296.2573 420.4 105 + 297.2675 42.2 10 + 298.1679 52.4 13 + 336.1598 37.1 9 + 400.27 28.9 7 + 436.1284 124.3 31 + 487.302 32.7 8 + 490.4986 878.2 221 + 491.5057 120.4 30 + 499.3314 23.8 5 + 506.4906 207 52 + 506.5251 164.5 41 + 507.497 101.4 25 + 507.5212 46.6 11 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104031_187B.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104031_187B.txt new file mode 100644 index 00000000000..eaca639c4b6 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104031_187B.txt @@ -0,0 +1,177 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104031_187B +RECORD_TITLE: N-palmitoyl-D-erythro-sphinganine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1040 +CH$NAME: N-palmitoyl-D-erythro-sphinganine +CH$NAME: N-(hexadecanoyl)-sphinganine +CH$NAME: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H69NO3 +CH$EXACT_MASS: 539.5277 +CH$SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O +CH$IUPAC: InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1 +CH$LINK: CAS 5966-29-0 +CH$LINK: CHEBI 67042 +CH$LINK: LIPIDMAPS LMSP02020001 +CH$LINK: PUBCHEM CID:5283572 +CH$LINK: INCHIKEY GCGTXOVNNFGTPQ-JHOUSYSJSA-N +CH$LINK: CHEMSPIDER 4446685 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1699 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 598.5427 +MS$FOCUSED_ION: PRECURSOR_M/Z 598.5416 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 627208 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001r-0090100000-f9884794bc164e2819ba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 76.1148 C4H14N- 1 76.1132 21.96 + 95.0485 C6H7O- 1 95.0502 -17.93 + 103.3077 H41NO3- 1 103.3092 -14.46 + 132.0234 C8H4O2- 1 132.0217 12.86 + 136.5009 C6H64- 1 136.5014 -3.09 + 160.0055 C8H2NO3- 1 160.004 8.97 + 187.5073 C6H67O3- 1 187.5096 -12.11 + 217.2022 C9H29O5- 2 217.202 0.48 + 225.2208 C15H29O- 1 225.2224 -7.16 + 235.3927 C14H51O- 1 235.3945 -7.94 + 236.1116 C16H14NO- 1 236.1081 14.76 + 237.2226 C16H29O- 1 237.2224 0.7 + 238.2247 C16H30O- 1 238.2302 -23.32 + 239.2384 C16H31O- 1 239.238 1.37 + 240.2402 C16H32O- 1 240.2459 -23.78 + 245.4434 C9H59NO4- 1 245.445 -6.3 + 250.2539 C17H32N- 3 250.254 -0.67 + 252.2691 C17H34N- 2 252.2697 -2.22 + 253.2542 C17H33O- 1 253.2537 2.07 + 254.2495 C16H32NO- 2 254.2489 2.1 + 255.2343 C16H31O2- 1 255.233 5.46 + 256.2352 C16H32O2- 1 256.2408 -21.87 + 262.2524 C15H34O3- 2 262.2513 4.07 + 264.2639 C15H36O3- 2 264.267 -11.72 + 265.2551 C18H33O- 1 265.2537 5.24 + 265.3315 C13H45O4- 2 265.3323 -3.06 + 268.2643 C17H34NO- 2 268.2646 -1.07 + 269.2665 C14H37O4- 2 269.2697 -12.02 + 278.2474 C15H34O4- 2 278.2463 4.26 + 278.3379 C14H46O4- 2 278.3402 -8.06 + 278.4317 C13H58O4- 2 278.4341 -8.36 + 278.5304 C15H68NO- 2 278.5306 -1 + 278.9998 C18HNO3- 1 278.9962 12.85 + 279.1136 C14H17NO5- 2 279.1112 8.54 + 279.2592 C18H33NO- 2 279.2568 8.65 + 280.2653 C18H34NO- 2 280.2646 2.53 + 281.2686 C15H37O4- 2 281.2697 -4.14 + 282.2803 C18H36NO- 2 282.2802 0.09 + 284.4258 C18H54N- 3 284.4262 -1.35 + 295.2498 C15H35O5- 3 295.249 2.77 + 296.2591 C18H34NO2- 2 296.2595 -1.21 + 298.2753 C18H36NO2- 2 298.2752 0.42 + 300.2901 C18H38NO2- 2 300.2908 -2.38 + 301.2947 C15H41O5- 3 301.2959 -3.99 + 322.2263 C23H30O- 1 322.2302 -12.09 + 372.2493 C27H32O- 2 372.2459 9.12 + 380.0587 C23H10NO5- 3 380.0564 5.81 + 449.4701 C31H61O- 2 449.4728 -6.02 + 461.477 C32H61O- 2 461.4728 9.16 + 463.482 C31H61NO- 3 463.4759 13.15 + 470.4652 C30H62O3- 3 470.4704 -11.21 + 474.3469 C33H46O2- 3 474.3503 -7.25 + 488.0987 C33H14NO4- 2 488.0928 11.98 + 488.4813 C30H64O4- 2 488.481 0.68 + 490.5007 C33H64NO- 3 490.4993 2.74 + 491.5049 C30H67O4- 2 491.5045 0.83 + 492.1506 C34H22NO3- 1 492.1605 -20.2 + 502.503 C34H64NO- 3 502.4993 7.38 + 506.4949 C33H64NO2- 3 506.4943 1.28 + 507.4978 C30H67O5- 3 507.4994 -3.19 + 510.5499 C30H72NO4- 3 510.5467 6.25 + 517.0224 C36H5O5- 1 517.0142 15.75 + 538.5206 C34H68NO3- 2 538.5205 0.17 + 539.5219 C34H69NO3- 1 539.5283 -11.93 +PK$NUM_PEAK: 64 +PK$PEAK: m/z int. rel.int. + 76.1148 64.7 1 + 95.0485 107.6 2 + 103.3077 58.4 1 + 132.0234 62.3 1 + 136.5009 68.2 1 + 160.0055 57.3 1 + 187.5073 53.6 1 + 217.2022 65.4 1 + 225.2208 140.1 3 + 235.3927 71.9 1 + 236.1116 60 1 + 237.2226 15145.7 328 + 238.2247 1603.3 34 + 239.2384 8627.9 187 + 240.2402 1091.3 23 + 245.4434 86 1 + 250.2539 180.8 3 + 252.2691 662.3 14 + 253.2542 2900 62 + 254.2495 4263.3 92 + 255.2343 4401.7 95 + 256.2352 372.2 8 + 262.2524 252.7 5 + 264.2639 66.7 1 + 265.2551 426.4 9 + 265.3315 57 1 + 268.2643 2105 45 + 269.2665 308.6 6 + 278.2474 329.8 7 + 278.3379 49 1 + 278.4317 60.3 1 + 278.5304 67.4 1 + 278.9998 54.3 1 + 279.1136 60.5 1 + 279.2592 72.9 1 + 280.2653 46086.1 999 + 281.2686 3967.3 85 + 282.2803 106.3 2 + 284.4258 60.4 1 + 295.2498 119.6 2 + 296.2591 5406.6 117 + 298.2753 519.4 11 + 300.2901 471.2 10 + 301.2947 110.8 2 + 322.2263 63.9 1 + 372.2493 49.9 1 + 380.0587 59.1 1 + 449.4701 63.9 1 + 461.477 59.2 1 + 463.482 212.8 4 + 470.4652 73.1 1 + 474.3469 54.2 1 + 488.0987 58.3 1 + 488.4813 97 2 + 490.5007 10712.6 232 + 491.5049 1846.9 40 + 492.1506 95.6 2 + 502.503 99.1 2 + 506.4949 7312.5 158 + 507.4978 790.9 17 + 510.5499 54.4 1 + 517.0224 49.1 1 + 538.5206 1494.8 32 + 539.5219 571.3 12 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104031_3B51.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104031_3B51.txt new file mode 100644 index 00000000000..efc664e748a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104031_3B51.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104031_3B51 +RECORD_TITLE: N-palmitoyl-D-erythro-sphinganine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1040 +CH$NAME: N-palmitoyl-D-erythro-sphinganine +CH$NAME: N-(hexadecanoyl)-sphinganine +CH$NAME: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H69NO3 +CH$EXACT_MASS: 539.5277 +CH$SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O +CH$IUPAC: InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1 +CH$LINK: CAS 5966-29-0 +CH$LINK: CHEBI 67042 +CH$LINK: LIPIDMAPS LMSP02020001 +CH$LINK: PUBCHEM CID:5283572 +CH$LINK: INCHIKEY GCGTXOVNNFGTPQ-JHOUSYSJSA-N +CH$LINK: CHEMSPIDER 4446685 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1687 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.141 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 598.5429 +MS$FOCUSED_ION: PRECURSOR_M/Z 598.5416 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1252050 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-0000090000-9cec7bd7a5f5bba3e040 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 237.2236 C16H29O- 1 237.2224 5 + 239.2388 C16H31O- 1 239.238 3.13 + 253.2512 C17H33O- 1 253.2537 -9.87 + 254.2496 C16H32NO- 2 254.2489 2.59 + 255.2326 C16H31O2- 1 255.233 -1.39 + 268.2634 C17H34NO- 2 268.2646 -4.61 + 280.2653 C18H34NO- 2 280.2646 2.66 + 296.2593 C18H34NO2- 2 296.2595 -0.56 + 300.2862 C15H40O5- 3 300.2881 -6.48 + 368.0888 C23H14NO4- 2 368.0928 -11.01 + 381.0984 C24H15NO4- 2 381.1007 -6 + 490.4973 C30H66O4- 2 490.4967 1.37 + 506.4963 C33H64NO2- 3 506.4943 4.01 + 520.5083 C31H68O5- 2 520.5072 2.09 + 521.5173 C34H67NO2- 2 521.5177 -0.91 + 538.5218 C34H68NO3- 2 538.5205 2.5 + 539.5253 C34H69NO3- 1 539.5283 -5.48 + 598.5424 C36H72NO5- 1 598.5416 1.36 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 237.2236 1089.5 6 + 239.2388 420.8 2 + 253.2512 232 1 + 254.2496 283.4 1 + 255.2326 919.1 5 + 268.2634 397.8 2 + 280.2653 3026.3 16 + 296.2593 604.3 3 + 300.2862 231.5 1 + 368.0888 235.8 1 + 381.0984 184.3 1 + 490.4973 661.3 3 + 506.4963 510.4 2 + 520.5083 343.6 1 + 521.5173 188.1 1 + 538.5218 178168 999 + 539.5253 28850 161 + 598.5424 1845.2 10 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104031_D0B8.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104031_D0B8.txt new file mode 100644 index 00000000000..337dc975b27 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104031_D0B8.txt @@ -0,0 +1,101 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104031_D0B8 +RECORD_TITLE: N-palmitoyl-D-erythro-sphinganine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1040 +CH$NAME: N-palmitoyl-D-erythro-sphinganine +CH$NAME: N-(hexadecanoyl)-sphinganine +CH$NAME: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H69NO3 +CH$EXACT_MASS: 539.5277 +CH$SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O +CH$IUPAC: InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1 +CH$LINK: CAS 5966-29-0 +CH$LINK: CHEBI 67042 +CH$LINK: LIPIDMAPS LMSP02020001 +CH$LINK: PUBCHEM CID:5283572 +CH$LINK: INCHIKEY GCGTXOVNNFGTPQ-JHOUSYSJSA-N +CH$LINK: CHEMSPIDER 4446685 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1698 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 598.5425 +MS$FOCUSED_ION: PRECURSOR_M/Z 598.5416 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1064007 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-0010090000-f5b0e4b3fd38f5493dd0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.4964 CH64O- 1 92.4963 1.8 + 237.2233 C16H29O- 1 237.2224 3.71 + 238.2289 C16H30O- 1 238.2302 -5.65 + 239.2389 C16H31O- 1 239.238 3.55 + 240.2418 C16H32O- 1 240.2459 -16.81 + 253.254 C17H33O- 1 253.2537 1.09 + 254.2501 C16H32NO- 2 254.2489 4.56 + 255.2341 C16H31O2- 1 255.233 4.37 + 268.2649 C17H34NO- 2 268.2646 1.28 + 280.2648 C18H34NO- 2 280.2646 0.78 + 281.2689 C15H37O4- 2 281.2697 -2.81 + 296.2592 C18H34NO2- 2 296.2595 -0.95 + 297.2623 C15H37O5- 3 297.2646 -7.8 + 300.2903 C18H38NO2- 2 300.2908 -1.52 + 301.2972 C15H41O5- 3 301.2959 4.12 + 490.5013 C33H64NO- 3 490.4993 4.07 + 491.5046 C30H67O4- 2 491.5045 0.26 + 506.4958 C33H64NO2- 3 506.4943 2.97 + 507.4978 C30H67O5- 3 507.4994 -3.11 + 520.5136 C34H66NO2- 3 520.5099 7.08 + 521.5139 C31H69O5- 3 521.515 -2.27 + 535.0611 C36H9NO5- 1 535.0486 23.31 + 535.2482 C35H35O5- 2 535.249 -1.56 + 535.3411 C34H47O5- 2 535.3429 -3.33 + 538.5223 C34H68NO3- 2 538.5205 3.31 + 539.525 C34H69NO3- 1 539.5283 -6.09 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 92.4964 159.8 1 + 237.2233 3111.5 25 + 238.2289 187 1 + 239.2389 2520.1 20 + 240.2418 197.8 1 + 253.254 276.4 2 + 254.2501 1305.7 10 + 255.2341 2941.5 23 + 268.2649 583.7 4 + 280.2648 15844.6 127 + 281.2689 906.2 7 + 296.2592 2873.5 23 + 297.2623 130.6 1 + 300.2903 1335.3 10 + 301.2972 227.6 1 + 490.5013 3943 31 + 491.5046 372.5 3 + 506.4958 4187.8 33 + 507.4978 954.9 7 + 520.5136 623.6 5 + 521.5139 183.1 1 + 535.0611 268 2 + 535.2482 163.1 1 + 535.3411 129 1 + 538.5223 123738 999 + 539.525 21030.3 169 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104044_571D.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104044_571D.txt new file mode 100644 index 00000000000..8f436f49269 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104044_571D.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104044_571D +RECORD_TITLE: N-palmitoyl-D-erythro-sphinganine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Cl]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1040 +CH$NAME: N-palmitoyl-D-erythro-sphinganine +CH$NAME: N-(hexadecanoyl)-sphinganine +CH$NAME: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H69NO3 +CH$EXACT_MASS: 539.5277 +CH$SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O +CH$IUPAC: InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1 +CH$LINK: CAS 5966-29-0 +CH$LINK: CHEBI 67042 +CH$LINK: LIPIDMAPS LMSP02020001 +CH$LINK: PUBCHEM CID:5283572 +CH$LINK: INCHIKEY GCGTXOVNNFGTPQ-JHOUSYSJSA-N +CH$LINK: CHEMSPIDER 4446685 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 103-1623 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.141 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 598.5429 +MS$FOCUSED_ION: PRECURSOR_M/Z 574.4971 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22054 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-0000090000-862922d6cdf5e829bafa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 137.1884 C2H30ClO3- 3 137.1889 -3.71 + 159.0845 C8H14ClN- 2 159.082 15.48 + 266.1483 C16H23ClO- 2 266.1443 15.23 + 374.245 C20H37ClNO3- 3 374.2467 -4.68 + 574.499 C34H69ClNO3- 1 574.4971 3.2 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 137.1884 45.9 16 + 159.0845 78.1 27 + 266.1483 53.2 18 + 374.245 56.2 19 + 574.499 2853 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104044_C0B4.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104044_C0B4.txt new file mode 100644 index 00000000000..b7fdbc6e619 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104044_C0B4.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104044_C0B4 +RECORD_TITLE: N-palmitoyl-D-erythro-sphinganine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Cl]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1040 +CH$NAME: N-palmitoyl-D-erythro-sphinganine +CH$NAME: N-(hexadecanoyl)-sphinganine +CH$NAME: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H69NO3 +CH$EXACT_MASS: 539.5277 +CH$SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O +CH$IUPAC: InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1 +CH$LINK: CAS 5966-29-0 +CH$LINK: CHEBI 67042 +CH$LINK: LIPIDMAPS LMSP02020001 +CH$LINK: PUBCHEM CID:5283572 +CH$LINK: INCHIKEY GCGTXOVNNFGTPQ-JHOUSYSJSA-N +CH$LINK: CHEMSPIDER 4446685 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 84-1650 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 598.5427 +MS$FOCUSED_ION: PRECURSOR_M/Z 574.4971 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3446 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0903200000-b38bb3a7c913b2d45e86 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 133.0696 C6H12ClN- 1 133.0664 24.2 + 368.0606 C24H13ClO2- 2 368.061 -0.93 + 405.044 C28H7NO3- 4 405.0431 2.19 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 133.0696 103.3 999 + 368.0606 34.5 334 + 405.044 30.6 296 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104044_CB20.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104044_CB20.txt new file mode 100644 index 00000000000..f5735934d07 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104044_CB20.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104044_CB20 +RECORD_TITLE: N-palmitoyl-D-erythro-sphinganine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Cl]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1040 +CH$NAME: N-palmitoyl-D-erythro-sphinganine +CH$NAME: N-(hexadecanoyl)-sphinganine +CH$NAME: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H69NO3 +CH$EXACT_MASS: 539.5277 +CH$SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O +CH$IUPAC: InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1 +CH$LINK: CAS 5966-29-0 +CH$LINK: CHEBI 67042 +CH$LINK: LIPIDMAPS LMSP02020001 +CH$LINK: PUBCHEM CID:5283572 +CH$LINK: INCHIKEY GCGTXOVNNFGTPQ-JHOUSYSJSA-N +CH$LINK: CHEMSPIDER 4446685 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 89-1632 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 598.5425 +MS$FOCUSED_ION: PRECURSOR_M/Z 574.4971 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6028 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-1092100000-4f40b9c70cc27adb469d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.041 C7H5- 1 89.0397 15.13 + 134.2712 C3H36NO3- 1 134.2701 8.2 + 211.2186 C12H32Cl- 2 211.2198 -5.72 + 286.3513 C19H44N- 4 286.3479 11.74 + 286.3872 C14H53ClNO- 2 286.3821 17.58 + 289.3098 C18H41O2- 2 289.3112 -4.95 + 291.0531 C19H12ClO- 1 291.0582 -17.53 + 297.1484 C19H21O3- 4 297.1496 -4.14 + 313.2544 C19H36ClN- 3 313.2542 0.56 + 335.5362 C21H69N- 2 335.5435 -21.9 + 353.1325 C28H17- 2 353.1336 -3.04 + 367.2577 C24H33NO2- 3 367.2517 16.47 + 434.3916 C32H50- 3 434.3918 -0.56 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 89.041 96.5 576 + 134.2712 22.3 133 + 211.2186 27.1 161 + 286.3513 167.1 999 + 286.3872 20.5 122 + 289.3098 25 149 + 291.0531 151.9 908 + 297.1484 91 544 + 313.2544 19.8 118 + 335.5362 33.3 198 + 353.1325 33.1 197 + 367.2577 59.3 354 + 434.3916 92.1 550 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104052_5C2A.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104052_5C2A.txt new file mode 100644 index 00000000000..7552d2353f3 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104052_5C2A.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104052_5C2A +RECORD_TITLE: N-palmitoyl-D-erythro-sphinganine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+HCOOH-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1040 +CH$NAME: N-palmitoyl-D-erythro-sphinganine +CH$NAME: N-(hexadecanoyl)-sphinganine +CH$NAME: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H69NO3 +CH$EXACT_MASS: 539.5277 +CH$SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O +CH$IUPAC: InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1 +CH$LINK: CAS 5966-29-0 +CH$LINK: CHEBI 67042 +CH$LINK: LIPIDMAPS LMSP02020001 +CH$LINK: PUBCHEM CID:5283572 +CH$LINK: INCHIKEY GCGTXOVNNFGTPQ-JHOUSYSJSA-N +CH$LINK: CHEMSPIDER 4446685 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 80-1551 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.241 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 598.5429 +MS$FOCUSED_ION: PRECURSOR_M/Z 584.5259 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14005 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0019-0090200000-b299b590a9b95231e5dc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.0252 C5H4O- 1 80.0268 -18.95 + 89.045 H9O5- 1 89.0455 -6.62 + 212.0437 C13H8O3- 1 212.0479 -19.55 + 237.224 C16H29O- 1 237.2224 6.66 + 239.0376 C17H5NO- 2 239.0377 -0.16 + 239.2384 C16H31O- 1 239.238 1.35 + 240.3663 C15H46N- 3 240.3636 11.26 + 254.2421 C13H34O4- 1 254.2463 -16.21 + 255.2346 C16H31O2- 1 255.233 6.44 + 266.2524 C17H32NO- 2 266.2489 13.16 + 278.2418 C15H34O4- 1 278.2463 -16.08 + 280.2622 C15H36O4- 2 280.2619 1.11 + 280.3178 C13H44O5- 3 280.3194 -5.82 + 282.2478 C17H32NO2- 2 282.2439 14.02 + 382.2029 C23H28NO4- 2 382.2024 1.35 + 449.0363 C29H7NO5- 2 449.033 7.52 + 490.5022 C33H64NO- 3 490.4993 5.88 + 491.497 C29H65NO4- 3 491.4919 10.28 + 492.0423 C35H8O4- 2 492.0428 -1.09 + 493.4879 C32H63NO2- 3 493.4864 2.93 + 493.5378 C34H69O- 1 493.5354 4.82 + 506.4853 C30H66O5- 3 506.4916 -12.39 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 80.0252 53.5 166 + 89.045 87.6 272 + 212.0437 29 90 + 237.224 213.8 665 + 239.0376 116.2 361 + 239.2384 217.3 676 + 240.3663 80.3 250 + 254.2421 26.7 82 + 255.2346 123 382 + 266.2524 211.2 657 + 278.2418 64.7 201 + 280.2622 321 999 + 280.3178 18.2 56 + 282.2478 86.7 269 + 382.2029 37.5 116 + 449.0363 95.2 296 + 490.5022 201.4 626 + 491.497 41 127 + 492.0423 56 174 + 493.4879 64 199 + 493.5378 12 37 + 506.4853 82.1 255 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104052_60AD.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104052_60AD.txt new file mode 100644 index 00000000000..5dd45848151 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104052_60AD.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104052_60AD +RECORD_TITLE: N-palmitoyl-D-erythro-sphinganine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+HCOOH-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1040 +CH$NAME: N-palmitoyl-D-erythro-sphinganine +CH$NAME: N-(hexadecanoyl)-sphinganine +CH$NAME: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H69NO3 +CH$EXACT_MASS: 539.5277 +CH$SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O +CH$IUPAC: InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1 +CH$LINK: CAS 5966-29-0 +CH$LINK: CHEBI 67042 +CH$LINK: LIPIDMAPS LMSP02020001 +CH$LINK: PUBCHEM CID:5283572 +CH$LINK: INCHIKEY GCGTXOVNNFGTPQ-JHOUSYSJSA-N +CH$LINK: CHEMSPIDER 4446685 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1602 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.239 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 598.5426 +MS$FOCUSED_ION: PRECURSOR_M/Z 584.5259 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24847 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-0000090000-135e994c8af3888b002d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 112.2423 C4H32O2- 1 112.2408 13.43 + 163.3664 C3H49NO4- 1 163.3667 -1.7 + 170.3183 C8H42O2- 1 170.319 -4.42 + 212.2055 C13H26NO- 1 212.202 16.63 + 256.238 C16H32O2- 1 256.2408 -10.65 + 330.5146 C22H66- 2 330.517 -7.37 + 337.0516 C22H9O4- 2 337.0506 2.84 + 352.5394 C21H70NO- 2 352.5463 -19.56 + 359.9971 C22H2NO5- 2 359.9938 9.02 + 401.979 C27NO4- 1 401.9833 -10.76 + 506.5229 C31H70O4- 3 506.528 -10.05 + 524.5059 C33H66NO3- 2 524.5048 2.04 + 525.2767 C34H39NO4- 2 525.2885 -22.29 + 525.5117 C33H67NO3- 1 525.5126 -1.83 + 535.3289 C33H45NO5- 1 535.3303 -2.74 + 538.5202 C34H68NO3- 2 538.5205 -0.42 + 539.5342 C34H69NO3- 1 539.5283 10.98 + 564.5035 C35H66NO4- 1 564.4997 6.72 + 584.5247 C35H70NO5- 1 584.5259 -2.18 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 112.2423 31.9 18 + 163.3664 204.1 118 + 170.3183 46 26 + 212.2055 55.3 32 + 256.238 74.4 43 + 330.5146 28.6 16 + 337.0516 123.4 71 + 352.5394 69 39 + 359.9971 93 53 + 401.979 36.1 20 + 506.5229 20.5 11 + 524.5059 530.1 307 + 525.2767 29 16 + 525.5117 155 89 + 535.3289 41.1 23 + 538.5202 1724.5 999 + 539.5342 93.9 54 + 564.5035 26.8 15 + 584.5247 565.6 327 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104052_BEEB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104052_BEEB.txt new file mode 100644 index 00000000000..dcb1940ada3 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104052_BEEB.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104052_BEEB +RECORD_TITLE: N-palmitoyl-D-erythro-sphinganine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+HCOOH-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1040 +CH$NAME: N-palmitoyl-D-erythro-sphinganine +CH$NAME: N-(hexadecanoyl)-sphinganine +CH$NAME: N-[(2S,3R)-1,3-dihydroxyoctadecan-2-yl]hexadecanamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C34H69NO3 +CH$EXACT_MASS: 539.5277 +CH$SMILES: CCCCCCCCCCCCCCC[C@H]([C@H](CO)NC(=O)CCCCCCCCCCCCCCC)O +CH$IUPAC: InChI=1S/C34H69NO3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-33(37)32(31-36)35-34(38)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h32-33,36-37H,3-31H2,1-2H3,(H,35,38)/t32-,33+/m0/s1 +CH$LINK: CAS 5966-29-0 +CH$LINK: CHEBI 67042 +CH$LINK: LIPIDMAPS LMSP02020001 +CH$LINK: PUBCHEM CID:5283572 +CH$LINK: INCHIKEY GCGTXOVNNFGTPQ-JHOUSYSJSA-N +CH$LINK: CHEMSPIDER 4446685 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 98-1438 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.237 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 598.5426 +MS$FOCUSED_ION: PRECURSOR_M/Z 584.5259 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20930 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-0022090000-928955931f827e31a9eb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 145.0681 C10H9O- 1 145.0659 15.57 + 169.0939 C5H15NO5- 2 169.0956 -9.92 + 181.3341 C9H43NO- 2 181.335 -4.82 + 214.3686 C10H48NO2- 2 214.3691 -2.21 + 217.3189 C8H43NO4- 1 217.3198 -3.76 + 217.4906 C9H63NO2- 1 217.4864 19 + 223.1993 C14H25NO- 1 223.1942 23.08 + 250.4107 C14H52NO- 1 250.4054 21.2 + 253.2571 C17H33O- 2 253.2537 13.59 + 255.2313 C16H31O2- 1 255.233 -6.62 + 280.2658 C18H34NO- 2 280.2646 4.48 + 300.2909 C18H38NO2- 2 300.2908 0.17 + 306.2941 C21H38O- 2 306.2928 4.31 + 338.19 C22H26O3- 3 338.1887 3.6 + 354.1921 C25H24NO- 3 354.1863 16.17 + 490.5078 C34H66O- 3 490.5119 -8.37 + 506.494 C33H64NO2- 2 506.4943 -0.55 + 524.5015 C33H66NO3- 1 524.5048 -6.36 + 538.4777 C33H64NO4- 1 538.4841 -11.77 + 538.5216 C34H68NO3- 2 538.5205 2.07 + 539.5264 C34H69NO3- 1 539.5283 -3.55 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 145.0681 50.4 32 + 169.0939 41.1 26 + 181.3341 22.8 14 + 214.3686 15.8 10 + 217.3189 31 20 + 217.4906 29.3 19 + 223.1993 60.2 39 + 250.4107 115.2 75 + 253.2571 55.4 36 + 255.2313 80.9 52 + 280.2658 204.3 133 + 300.2909 299.6 195 + 306.2941 217.5 142 + 338.19 184 120 + 354.1921 43.1 28 + 490.5078 42 27 + 506.494 242.5 158 + 524.5015 339.9 222 + 538.4777 116.1 75 + 538.5216 1529.4 999 + 539.5264 233.8 152 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104114_E098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104114_E098.txt new file mode 100644 index 00000000000..b1fdd37a968 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104114_E098.txt @@ -0,0 +1,148 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104114_E098 +RECORD_TITLE: Prostaglandin E2; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1041 +CH$NAME: Prostaglandin E2 +CH$NAME: Dinoprostone +CH$NAME: (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H32O5 +CH$EXACT_MASS: 352.2250 +CH$SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O +CH$IUPAC: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 +CH$LINK: CAS 363-24-6 +CH$LINK: CHEBI 15551 +CH$LINK: KEGG C00584 +CH$LINK: LIPIDMAPS LMFA03010003 +CH$LINK: PUBCHEM CID:5280360 +CH$LINK: INCHIKEY XEYBRNLFEZDVAW-ARSRFYASSA-N +CH$LINK: CHEMSPIDER 4444059 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-337 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.211 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 388.3946 +MS$FOCUSED_ION: PRECURSOR_M/Z 335.2217 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24060 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-01c1-1891000000-42001ca6b6fc7c578a83 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.054 C6H7+ 1 79.0542 -2.37 + 81.0694 C6H9+ 1 81.0699 -5.65 + 95.0858 C7H11+ 1 95.0855 2.42 + 105.0686 C8H9+ 1 105.0699 -11.78 + 109.1 C8H13+ 1 109.1012 -10.57 + 119.0851 C9H11+ 1 119.0855 -3.91 + 121.0995 C9H13+ 1 121.1012 -13.89 + 123.0812 C8H11O+ 1 123.0804 6.51 + 131.0869 C10H11+ 1 131.0855 10.78 + 135.0798 C9H11O+ 1 135.0804 -4.84 + 141.0701 C11H9+ 1 141.0699 1.34 + 146.0708 C10H10O+ 1 146.0726 -12.36 + 147.1196 C11H15+ 1 147.1168 19.05 + 157.102 C12H13+ 1 157.1012 5.51 + 169.1013 C13H13+ 1 169.1012 0.53 + 171.1155 C13H15+ 1 171.1168 -7.81 + 173.0964 C12H13O+ 1 173.0961 1.73 + 173.1348 C13H17+ 1 173.1325 13.65 + 183.1159 C14H15+ 1 183.1168 -5.07 + 189.0876 C12H13O2+ 1 189.091 -18.08 + 191.1067 C12H15O2+ 1 191.1067 0.27 + 195.1216 C15H15+ 1 195.1168 24.24 + 197.1322 C15H17+ 1 197.1325 -1.43 + 199.1113 C14H15O+ 1 199.1117 -2.39 + 201.1313 C14H17O+ 1 201.1274 19.3 + 203.1779 C15H23+ 1 203.1794 -7.42 + 209.1504 C13H21O2+ 1 209.1536 -15.52 + 211.1475 C16H19+ 1 211.1481 -2.87 + 215.1079 C14H15O2+ 1 215.1067 5.84 + 219.1734 C15H23O+ 1 219.1743 -4.33 + 227.1779 C17H23+ 1 227.1794 -6.66 + 229.1966 C17H25+ 1 229.1951 6.74 + 233.1585 C15H21O2+ 1 233.1536 20.81 + 239.1781 C18H23+ 1 239.1794 -5.44 + 245.1928 C17H25O+ 1 245.19 11.36 + 247.2053 C17H27O+ 1 247.2056 -1.28 + 253.1977 C19H25+ 1 253.1951 10.18 + 255.1773 C18H23O+ 1 255.1743 11.73 + 257.1864 C18H25O+ 1 257.19 -13.98 + 263.1742 C20H23+ 1 263.1794 -19.95 + 263.196 C17H27O2+ 1 263.2006 -17.41 + 265.2163 C17H29O2+ 1 265.2162 0.46 + 271.2055 C19H27O+ 1 271.2056 -0.65 + 273.1875 C18H25O2+ 1 273.1849 9.62 + 274.1877 C18H26O2+ 1 274.1927 -18.5 + 291.1909 C18H27O3+ 1 291.1955 -15.75 + 299.1998 C20H27O2+ 1 299.2006 -2.52 + 317.2083 C20H29O3+ 1 317.2111 -8.92 + 335.2219 C20H31O4+ 1 335.2217 0.56 +PK$NUM_PEAK: 49 +PK$PEAK: m/z int. rel.int. + 79.054 109.4 255 + 81.0694 206.3 480 + 95.0858 182.8 426 + 105.0686 110.4 257 + 109.1 194.4 452 + 119.0851 181.4 422 + 121.0995 43.5 101 + 123.0812 126.1 293 + 131.0869 142.6 332 + 135.0798 156.1 363 + 141.0701 73.4 171 + 146.0708 108.9 253 + 147.1196 90.1 209 + 157.102 66.7 155 + 169.1013 133.9 311 + 171.1155 245 570 + 173.0964 248.1 578 + 173.1348 124.5 290 + 183.1159 102 237 + 189.0876 38.1 88 + 191.1067 201 468 + 195.1216 156.5 364 + 197.1322 68.9 160 + 199.1113 117.9 274 + 201.1313 84.9 197 + 203.1779 133.9 312 + 209.1504 27.4 63 + 211.1475 39.9 92 + 215.1079 84.9 197 + 219.1734 39.2 91 + 227.1779 150.5 350 + 229.1966 169.5 394 + 233.1585 215.7 502 + 239.1781 116.3 271 + 245.1928 205.7 479 + 247.2053 92 214 + 253.1977 74.6 173 + 255.1773 208.6 486 + 257.1864 143.2 333 + 263.1742 179.5 418 + 263.196 212.9 496 + 265.2163 254.3 592 + 271.2055 26.4 61 + 273.1875 50.7 118 + 274.1877 61.2 142 + 291.1909 74.6 173 + 299.1998 368.3 858 + 317.2083 428.7 999 + 335.2219 141.2 329 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104116_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104116_2347.txt new file mode 100644 index 00000000000..28294f99c2b --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104116_2347.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104116_2347 +RECORD_TITLE: Prostaglandin E2; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1041 +CH$NAME: Prostaglandin E2 +CH$NAME: Dinoprostone +CH$NAME: (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H32O5 +CH$EXACT_MASS: 352.2250 +CH$SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O +CH$IUPAC: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 +CH$LINK: CAS 363-24-6 +CH$LINK: CHEBI 15551 +CH$LINK: KEGG C00584 +CH$LINK: LIPIDMAPS LMFA03010003 +CH$LINK: PUBCHEM CID:5280360 +CH$LINK: INCHIKEY XEYBRNLFEZDVAW-ARSRFYASSA-N +CH$LINK: CHEMSPIDER 4444059 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94-273 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.211 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 388.3943 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.2142 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1200 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4l-9680000000-d2ea2bbc49b3821510dc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 94.998 CH3O5+ 1 94.9975 5.72 + 95.0466 C4H8NaO+ 1 95.0467 -1.9 + 159.0667 C7H11O4+ 2 159.0652 9.56 + 208.143 C11H21NaO2+ 2 208.1434 -1.73 + 272.1514 C19H21Na+ 1 272.1535 -7.89 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 94.998 109 999 + 95.0466 23 210 + 159.0667 94.1 862 + 208.143 67.2 616 + 272.1514 53.8 493 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104116_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104116_9EE2.txt new file mode 100644 index 00000000000..65361c7fa4b --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104116_9EE2.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104116_9EE2 +RECORD_TITLE: Prostaglandin E2; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1041 +CH$NAME: Prostaglandin E2 +CH$NAME: Dinoprostone +CH$NAME: (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H32O5 +CH$EXACT_MASS: 352.2250 +CH$SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O +CH$IUPAC: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 +CH$LINK: CAS 363-24-6 +CH$LINK: CHEBI 15551 +CH$LINK: KEGG C00584 +CH$LINK: LIPIDMAPS LMFA03010003 +CH$LINK: PUBCHEM CID:5280360 +CH$LINK: INCHIKEY XEYBRNLFEZDVAW-ARSRFYASSA-N +CH$LINK: CHEMSPIDER 4444059 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 137-378 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.211 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 388.3946 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.2142 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25622 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004i-0009000000-995e736e8f2b3f970c28 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 137.0912 C7H14NaO+ 1 137.0937 -18.43 + 302.1853 C17H27NaO3+ 2 302.1852 0.15 + 357.0657 C20H14NaO5+ 1 357.0733 -21.54 + 357.202 C20H30NaO4+ 1 357.2036 -4.52 + 375.2132 C20H32NaO5+ 1 375.2142 -2.65 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 137.0912 36.7 6 + 302.1853 56.7 10 + 357.0657 58.4 11 + 357.202 121.8 23 + 375.2132 5243.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104116_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104116_CC60.txt new file mode 100644 index 00000000000..8d9d64f02bf --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104116_CC60.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104116_CC60 +RECORD_TITLE: Prostaglandin E2; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1041 +CH$NAME: Prostaglandin E2 +CH$NAME: Dinoprostone +CH$NAME: (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H32O5 +CH$EXACT_MASS: 352.2250 +CH$SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O +CH$IUPAC: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 +CH$LINK: CAS 363-24-6 +CH$LINK: CHEBI 15551 +CH$LINK: KEGG C00584 +CH$LINK: LIPIDMAPS LMFA03010003 +CH$LINK: PUBCHEM CID:5280360 +CH$LINK: INCHIKEY XEYBRNLFEZDVAW-ARSRFYASSA-N +CH$LINK: CHEMSPIDER 4444059 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 131-377 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.209 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 388.3949 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.2142 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7973 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004i-0009000000-ddf66bd197838a9857cb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 131.0345 C5H7O4+ 2 131.0339 4.78 + 275.1743 C19H24Na+ 1 275.177 -10.03 + 302.1863 C17H27NaO3+ 2 302.1852 3.59 + 321.1656 C16H26NaO5+ 2 321.1672 -5.08 + 375.2152 C20H32NaO5+ 1 375.2142 2.81 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 131.0345 101.9 93 + 275.1743 107.7 99 + 302.1863 115.1 106 + 321.1656 58.7 54 + 375.2152 1085 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104126_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104126_9C9C.txt new file mode 100644 index 00000000000..dbbfa3c96c0 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104126_9C9C.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104126_9C9C +RECORD_TITLE: Prostaglandin E2; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1041 +CH$NAME: Prostaglandin E2 +CH$NAME: Dinoprostone +CH$NAME: (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H32O5 +CH$EXACT_MASS: 352.2250 +CH$SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O +CH$IUPAC: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 +CH$LINK: CAS 363-24-6 +CH$LINK: CHEBI 15551 +CH$LINK: KEGG C00584 +CH$LINK: LIPIDMAPS LMFA03010003 +CH$LINK: PUBCHEM CID:5280360 +CH$LINK: INCHIKEY XEYBRNLFEZDVAW-ARSRFYASSA-N +CH$LINK: CHEMSPIDER 4444059 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1642 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 351.2177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17414 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-05g0-0900000000-14a08690313d82fb6ce3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0326 C5H5O- 1 81.0346 -24.68 + 95.0496 C6H7O- 1 95.0502 -7.15 + 105.0707 C8H9- 1 105.071 -2.3 + 107.0504 C7H7O- 1 107.0502 1.88 + 113.0955 C7H13O- 1 113.0972 -14.96 + 119.048 C8H7O- 1 119.0502 -18.98 + 119.0877 C9H11- 1 119.0866 9.15 + 120.0598 C8H8O- 1 120.0581 14.41 + 121.0684 C8H9O- 1 121.0659 20.99 + 129.0712 C10H9- 1 129.071 1.84 + 135.0843 C9H11O- 1 135.0815 20.2 + 141.068 C11H9- 1 141.071 -21.43 + 145.0659 C10H9O- 1 145.0659 0.21 + 145.111 C4H17O5- 1 145.1081 19.57 + 147.0797 C10H11O- 1 147.0815 -12.38 + 157.0667 C11H9O- 1 157.0659 5.32 + 173.1352 C13H17- 2 173.1336 9.3 + 175.1148 C12H15O- 1 175.1128 11.21 + 186.106 C13H14O- 1 186.105 5.5 + 187.1137 C13H15O- 1 187.1128 4.69 + 189.128 C13H17O- 1 189.1285 -2.61 + 189.163 C14H21- 1 189.1649 -9.99 + 213.1239 C15H17O- 1 213.1285 -21.3 + 214.1262 C11H18O4- 1 214.1211 24.1 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 81.0326 80.4 279 + 95.0496 44 152 + 105.0707 198.5 689 + 107.0504 181.2 629 + 113.0955 51.2 177 + 119.048 86.3 299 + 119.0877 76.4 265 + 120.0598 206.8 718 + 121.0684 287.6 999 + 129.0712 88.3 306 + 135.0843 127.2 441 + 141.068 16.2 56 + 145.0659 257.9 895 + 145.111 15.1 52 + 147.0797 61.2 212 + 157.0667 100 347 + 173.1352 134.9 468 + 175.1148 68.4 237 + 186.106 66.5 231 + 187.1137 38.3 132 + 189.128 202.6 703 + 189.163 33.5 116 + 213.1239 109.3 379 + 214.1262 35.6 123 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104126_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104126_9CB7.txt new file mode 100644 index 00000000000..7fe790e381b --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104126_9CB7.txt @@ -0,0 +1,206 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104126_9CB7 +RECORD_TITLE: Prostaglandin E2; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1041 +CH$NAME: Prostaglandin E2 +CH$NAME: Dinoprostone +CH$NAME: (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H32O5 +CH$EXACT_MASS: 352.2250 +CH$SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O +CH$IUPAC: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 +CH$LINK: CAS 363-24-6 +CH$LINK: CHEBI 15551 +CH$LINK: KEGG C00584 +CH$LINK: LIPIDMAPS LMFA03010003 +CH$LINK: PUBCHEM CID:5280360 +CH$LINK: INCHIKEY XEYBRNLFEZDVAW-ARSRFYASSA-N +CH$LINK: CHEMSPIDER 4444059 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1652 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.167 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 351.2187 +MS$FOCUSED_ION: PRECURSOR_M/Z 351.2177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 396540 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-0395000000-8030fa9e2c2bd5bd8905 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0716 C6H9- 1 81.071 7.59 + 87.0438 C4H7O2- 1 87.0452 -15.63 + 91.2079 C4H27O- 1 91.2067 13.26 + 95.0493 C6H7O- 1 95.0502 -10.28 + 101.042 C8H5- 1 101.0397 23.43 + 107.0492 C7H7O- 1 107.0502 -9.52 + 109.0666 C7H9O- 1 109.0659 6.27 + 113.0979 C7H13O- 1 113.0972 6.22 + 113.1329 C8H17- 1 113.1336 -5.98 + 113.1746 C2H25O4- 1 113.1758 -11.07 + 121.0631 C8H9O- 1 121.0659 -23.29 + 125.0608 C7H9O2- 1 125.0608 0.31 + 135.0807 C9H11O- 1 135.0815 -5.96 + 145.0625 C10H9O- 1 145.0659 -23.51 + 149.1345 C11H17- 1 149.1336 5.97 + 151.1104 C10H15O- 1 151.1128 -16.1 + 158.0746 C11H10O- 1 158.0737 5.67 + 159.0817 C11H11O- 1 159.0815 1.33 + 161.0956 C11H13O- 1 161.0972 -10.04 + 163.113 C11H15O- 1 163.1128 0.89 + 163.1498 C12H19- 1 163.1492 3.46 + 170.0708 C12H10O- 1 170.0737 -17.19 + 171.1194 C13H15- 1 171.1179 8.36 + 172.0867 C12H12O- 1 172.0894 -15.3 + 173.0972 C12H13O- 1 173.0972 0.11 + 174.1047 C12H14O- 1 174.105 -1.55 + 175.1126 C12H15O- 1 175.1128 -1.17 + 187.111 C13H15O- 1 187.1128 -10.04 + 188.1214 C13H16O- 1 188.1207 3.97 + 189.1281 C13H17O- 1 189.1285 -2.1 + 190.1972 C11H26O2- 1 190.1938 17.55 + 191.1422 C13H19O- 1 191.1441 -10.18 + 195.103 C11H15O3- 1 195.1027 1.49 + 201.1308 C14H17O- 1 201.1285 11.37 + 203.1066 C13H15O2- 1 203.1078 -5.75 + 204.1191 C13H16O2- 1 204.1156 17.37 + 206.1324 C13H18O2- 1 206.1312 5.9 + 206.186 C11H26O3- 1 206.1887 -13.27 + 207.1029 C12H15O3- 1 207.1027 1.11 + 207.1407 C13H19O2- 1 207.1391 8.02 + 208.108 C12H16O3- 1 208.1105 -11.98 + 209.1154 C12H17O3- 1 209.1183 -14.1 + 209.1541 C13H21O2- 1 209.1547 -2.98 + 213.129 C15H17O- 1 213.1285 2.33 + 215.1395 C15H19O- 1 215.1441 -21.4 + 217.1219 C14H17O2- 1 217.1234 -6.87 + 217.1587 C15H21O- 1 217.1598 -4.9 + 218.1626 C15H22O- 1 218.1676 -22.99 + 219.0994 C13H15O3- 1 219.1027 -14.75 + 219.1363 C14H19O2- 1 219.1391 -12.71 + 221.1179 C13H17O3- 1 221.1183 -2.08 + 221.1589 C14H21O2- 1 221.1547 19.09 + 229.1593 C16H21O- 1 229.1598 -2.23 + 231.0999 C14H15O3- 1 231.1027 -12.13 + 231.1422 C15H19O2- 1 231.1391 13.7 + 233.1181 C14H17O3- 1 233.1183 -0.84 + 235.1349 C14H19O3- 1 235.134 4.03 + 235.1682 C15H23O2- 1 235.1704 -9.04 + 239.1636 C14H23O3- 1 239.1653 -6.8 + 243.1265 C12H19O5- 1 243.1238 11.22 + 243.1719 C17H23O- 1 243.1754 -14.74 + 243.1962 C14H27O3- 1 243.1966 -1.51 + 256.181 C18H24O- 1 256.1833 -8.9 + 260.1804 C17H24O2- 1 260.1782 8.61 + 264.1569 C19H20O- 1 264.152 18.68 + 269.1578 C18H21O2- 1 269.1547 11.38 + 269.1889 C19H25O- 1 269.1911 -7.99 + 271.2069 C19H27O- 1 271.2067 0.51 + 272.2094 C19H28O- 1 272.2146 -19.02 + 287.9883 C20O3- 1 287.9853 10.56 + 289.2157 C19H29O2- 1 289.2173 -5.6 + 297.1889 C20H25O2- 1 297.186 9.62 + 303.0277 C18H7O5- 1 303.0299 -7.21 + 315.1969 C20H27O3- 1 315.1966 1.11 + 316.2018 C20H28O3- 1 316.2044 -8.26 + 333.2075 C20H29O4- 1 333.2071 0.97 + 334.2097 C20H30O4- 1 334.215 -15.73 + 351.2099 C20H31O5- 1 351.2177 -22.17 +PK$NUM_PEAK: 78 +PK$PEAK: m/z int. rel.int. + 81.0716 57 2 + 87.0438 65.5 2 + 91.2079 41 1 + 95.0493 210.2 8 + 101.042 36.3 1 + 107.0492 478.1 18 + 109.0666 444.4 17 + 113.0979 621.3 23 + 113.1329 41.6 1 + 113.1746 42.4 1 + 121.0631 138 5 + 125.0608 163.1 6 + 135.0807 636.3 24 + 145.0625 103.1 3 + 149.1345 304.7 11 + 151.1104 207 7 + 158.0746 157.5 6 + 159.0817 322.7 12 + 161.0956 122.3 4 + 163.113 820.8 31 + 163.1498 191.8 7 + 170.0708 31.5 1 + 171.1194 116.5 4 + 172.0867 111 4 + 173.0972 536.5 20 + 174.1047 220.9 8 + 175.1126 1763.2 68 + 187.111 33.6 1 + 188.1214 187.1 7 + 189.1281 8405.7 324 + 190.1972 78.3 3 + 191.1422 287.1 11 + 195.103 156.3 6 + 201.1308 103.2 3 + 203.1066 214.1 8 + 204.1191 107.8 4 + 206.1324 651.1 25 + 206.186 62.2 2 + 207.1029 739.4 28 + 207.1407 80.7 3 + 208.108 37.3 1 + 209.1154 200.6 7 + 209.1541 71.9 2 + 213.129 76.6 2 + 215.1395 128.8 4 + 217.1219 276 10 + 217.1587 925.3 35 + 218.1626 59 2 + 219.0994 210.4 8 + 219.1363 138.1 5 + 221.1179 472.1 18 + 221.1589 148 5 + 229.1593 424.3 16 + 231.0999 207.4 8 + 231.1422 61.6 2 + 233.1181 1657 63 + 235.1349 1021.6 39 + 235.1682 416.6 16 + 239.1636 80.8 3 + 243.1265 29.3 1 + 243.1719 206 7 + 243.1962 60.4 2 + 256.181 142.6 5 + 260.1804 66 2 + 264.1569 85.4 3 + 269.1578 46 1 + 269.1889 43 1 + 271.2069 25884.5 999 + 272.2094 2313.9 89 + 287.9883 55.1 2 + 289.2157 417.4 16 + 297.1889 67.2 2 + 303.0277 27.2 1 + 315.1969 11940.8 460 + 316.2018 825.5 31 + 333.2075 9144.7 352 + 334.2097 1371.5 52 + 351.2099 59.1 2 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104126_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104126_B8BB.txt new file mode 100644 index 00000000000..18dff4ceca0 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104126_B8BB.txt @@ -0,0 +1,196 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104126_B8BB +RECORD_TITLE: Prostaglandin E2; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1041 +CH$NAME: Prostaglandin E2 +CH$NAME: Dinoprostone +CH$NAME: (Z)-7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]hept-5-enoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H32O5 +CH$EXACT_MASS: 352.2250 +CH$SMILES: CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(=O)O +CH$IUPAC: InChI=1S/C20H32O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h4,7,12-13,15-17,19,21,23H,2-3,5-6,8-11,14H2,1H3,(H,24,25)/b7-4-,13-12+/t15-,16+,17+,19+/m0/s1 +CH$LINK: CAS 363-24-6 +CH$LINK: CHEBI 15551 +CH$LINK: KEGG C00584 +CH$LINK: LIPIDMAPS LMFA03010003 +CH$LINK: PUBCHEM CID:5280360 +CH$LINK: INCHIKEY XEYBRNLFEZDVAW-ARSRFYASSA-N +CH$LINK: CHEMSPIDER 4444059 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-1671 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.146 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 351.2177 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 114137 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00dr-1970000000-06dcc15a2dbee13619c9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0346 C5H5O- 1 81.0346 0.52 + 81.0716 C6H9- 1 81.071 8.28 + 81.222 C3H29O- 1 81.2224 -5.37 + 83.0497 C5H7O- 1 83.0502 -6.01 + 83.0728 C2H11O3- 1 83.0714 17.64 + 84.154 C4H20O- 1 84.152 24.5 + 85.0298 C4H5O2- 1 85.0295 3.11 + 93.0329 C6H5O- 1 93.0346 -18.21 + 95.0504 C6H7O- 1 95.0502 2.1 + 95.0882 C7H11- 1 95.0866 17.09 + 106.0417 C7H6O- 1 106.0424 -7.12 + 107.0498 C7H7O- 1 107.0502 -3.9 + 109.066 C7H9O- 1 109.0659 0.66 + 109.1056 CH17O5- 1 109.1081 -23.54 + 110.1684 C6H22O- 1 110.1676 7.3 + 113.0585 C6H9O2- 1 113.0608 -20.7 + 113.0967 C7H13O- 1 113.0972 -4.27 + 119.0489 C8H7O- 1 119.0502 -11.12 + 121.0634 C8H9O- 1 121.0659 -20.56 + 123.0838 C8H11O- 1 123.0815 18.66 + 125.0609 C7H9O2- 1 125.0608 1.09 + 125.0846 C4H13O4- 1 125.0819 21.68 + 127.0749 C7H11O2- 1 127.0765 -12.27 + 131.0496 C9H7O- 1 131.0502 -5.04 + 135.083 C9H11O- 1 135.0815 10.45 + 137.1005 C9H13O- 1 137.0972 23.83 + 145.1814 C6H25O3- 1 145.1809 3.61 + 150.0698 C9H10O2- 1 150.0686 7.76 + 153.1265 C10H17O- 1 153.1285 -12.7 + 153.2062 C5H29O4- 1 153.2071 -5.97 + 163.1118 C11H15O- 1 163.1128 -6.11 + 165.1245 C11H17O- 1 165.1285 -23.97 + 169.0998 C13H13- 1 169.1023 -14.58 + 171.1138 C13H15- 1 171.1179 -23.87 + 171.1402 C10H19O2- 1 171.1391 6.48 + 173.097 C12H13O- 1 173.0972 -1.21 + 175.1122 C12H15O- 1 175.1128 -3.37 + 176.1164 C12H16O- 1 176.1207 -24.47 + 185.0941 C13H13O- 1 185.0972 -16.56 + 186.1058 C13H14O- 1 186.105 4.3 + 186.1515 C7H22O5- 1 186.1473 22.87 + 187.1133 C13H15O- 1 187.1128 2.59 + 189.1284 C13H17O- 1 189.1285 -0.63 + 191.1442 C13H19O- 1 191.1441 0.16 + 200.1206 C14H16O- 1 200.1207 -0.35 + 204.1134 C13H16O2- 1 204.1156 -10.56 + 206.1634 C14H22O- 1 206.1676 -20.68 + 207.0986 C12H15O3- 1 207.1027 -19.4 + 215.1429 C15H19O- 1 215.1441 -5.6 + 216.1497 C15H20O- 1 216.152 -10.43 + 217.1203 C14H17O2- 1 217.1234 -14.1 + 217.1597 C15H21O- 1 217.1598 -0.19 + 225.1542 C13H21O3- 1 225.1496 20.31 + 229.1597 C16H21O- 1 229.1598 -0.21 + 231.1004 C14H15O3- 1 231.1027 -9.7 + 235.135 C14H19O3- 1 235.134 4.18 + 235.2386 C17H31- 1 235.2431 -19.26 + 243.1745 C17H23O- 1 243.1754 -3.96 + 253.1587 C18H21O- 1 253.1598 -4.37 + 253.1977 C19H25- 2 253.1962 6.21 + 255.1782 C18H23O- 1 255.1754 10.87 + 269.1889 C19H25O- 1 269.1911 -8.18 + 269.9999 C17H2O4- 1 269.9959 14.96 + 271.2064 C19H27O- 1 271.2067 -1.24 + 272.2093 C19H28O- 1 272.2146 -19.41 + 287.1912 C15H27O5- 1 287.1864 16.68 + 289.2176 C19H29O2- 1 289.2173 0.91 + 290.2249 C19H30O2- 1 290.2251 -0.65 + 297.1859 C20H25O2- 1 297.186 -0.45 + 298.1858 C16H26O5- 1 298.1786 24.16 + 315.1959 C20H27O3- 1 315.1966 -2.12 + 333.2082 C20H29O4- 1 333.2071 3.25 + 334.211 C20H30O4- 1 334.215 -11.88 +PK$NUM_PEAK: 73 +PK$PEAK: m/z int. rel.int. + 81.0346 246.8 54 + 81.0716 252.2 55 + 81.222 15.8 3 + 83.0497 405.1 88 + 83.0728 101.7 22 + 84.154 26.1 5 + 85.0298 81.2 17 + 93.0329 111.1 24 + 95.0504 399.5 87 + 95.0882 39.1 8 + 106.0417 238.8 52 + 107.0498 238.1 52 + 109.066 715.3 156 + 109.1056 38.4 8 + 110.1684 30.2 6 + 113.0585 128 28 + 113.0967 546.9 119 + 119.0489 119.1 26 + 121.0634 201.4 44 + 123.0838 82.1 17 + 125.0609 207 45 + 125.0846 23 5 + 127.0749 35.6 7 + 131.0496 62.7 13 + 135.083 673.9 147 + 137.1005 19.6 4 + 145.1814 38 8 + 150.0698 76.7 16 + 153.1265 95.3 20 + 153.2062 20.8 4 + 163.1118 344.7 75 + 165.1245 127.1 27 + 169.0998 104 22 + 171.1138 222.6 48 + 171.1402 44.3 9 + 173.097 310.5 68 + 175.1122 997.5 218 + 176.1164 210.3 46 + 185.0941 103.2 22 + 186.1058 344.6 75 + 186.1515 21.9 4 + 187.1133 367.1 80 + 189.1284 3173.2 695 + 191.1442 795.8 174 + 200.1206 58.1 12 + 204.1134 147.5 32 + 206.1634 111.1 24 + 207.0986 94.9 20 + 215.1429 81.4 17 + 216.1497 158.3 34 + 217.1203 234.8 51 + 217.1597 388.9 85 + 225.1542 28.2 6 + 229.1597 53.3 11 + 231.1004 90.8 19 + 235.135 875.3 191 + 235.2386 48.8 10 + 243.1745 67.4 14 + 253.1587 133.7 29 + 253.1977 190.3 41 + 255.1782 134 29 + 269.1889 274.8 60 + 269.9999 64.1 14 + 271.2064 4559.5 999 + 272.2093 748.2 163 + 287.1912 27 5 + 289.2176 86.2 18 + 290.2249 207.7 45 + 297.1859 108.4 23 + 298.1858 69.1 15 + 315.1959 336.2 73 + 333.2082 535.9 117 + 334.211 102.5 22 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104229_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104229_9C9C.txt new file mode 100644 index 00000000000..eacadfb8bee --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104229_9C9C.txt @@ -0,0 +1,209 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104229_9C9C +RECORD_TITLE: Docosahexaenoic acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1042 +CH$NAME: Docosahexaenoic acid +CH$NAME: (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C22H32O2 +CH$EXACT_MASS: 328.2402 +CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O +CH$IUPAC: InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- +CH$LINK: CAS 6217-54-5 +CH$LINK: CHEBI 28125 +CH$LINK: KEGG C06429 +CH$LINK: LIPIDMAPS LMFA01030185 +CH$LINK: PUBCHEM CID:445580 +CH$LINK: INCHIKEY MBMBGCFOFBJSGT-KUBAVDMBSA-N +CH$LINK: CHEMSPIDER 393183 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1697 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.191 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 357.1893 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.233 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 538934 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-2981000000-c035febf7786412be3c2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.2016 CH27O2- 1 71.2017 -0.32 + 72.0569 C4H8O- 1 72.0581 -16.66 + 73.0666 C4H9O- 1 73.0659 9.24 + 75.2136 C4H27- 1 75.2118 24.11 + 76.0515 C3H8O2- 1 76.053 -19.95 + 83.0144 C4H3O2- 1 83.0139 6.82 + 88.0336 C7H4- 1 88.0318 20.13 + 92.1567 C6H20- 1 92.157 -3.51 + 94.0042 C5H2O2- 1 94.006 -19.09 + 94.1952 C3H26O2- 1 94.1938 14.83 + 99.1751 C5H23O- 1 99.1754 -3.45 + 100.0311 C8H4- 1 100.0318 -7.85 + 104.028 C7H4O- 1 104.0268 11.75 + 108.1181 C5H16O2- 1 108.1156 23.78 + 115.0525 C9H7- 1 115.0553 -24.83 + 117.2204 C6H29O- 1 117.2224 -17.12 + 120.1854 C8H24- 1 120.1883 -24.39 + 122.0719 C8H10O- 1 122.0737 -14.64 + 122.1079 C9H14- 1 122.1101 -17.68 + 123.9931 C9O- 1 123.9955 -18.7 + 134.2022 C9H26- 1 134.204 -13.68 + 135.0269 C11H3- 1 135.024 21.61 + 135.0826 C9H11O- 1 135.0815 7.49 + 135.9962 C10O- 1 135.9955 5.69 + 138.1626 C7H22O2- 1 138.1625 0.82 + 140.1551 C10H20- 1 140.157 -13.78 + 140.1776 C7H24O2- 1 140.1782 -4.1 + 143.1077 C8H15O2- 1 143.1078 -0.05 + 147.2337 C7H31O2- 1 147.233 5.22 + 156.1507 C10H20O- 1 156.152 -8.08 + 158.1334 C9H18O2- 1 158.1312 13.56 + 159.1382 C9H19O2- 1 159.1391 -5.4 + 165.0718 C13H9- 1 165.071 5.11 + 175.244 C12H31- 1 175.2431 5.2 + 177.0706 C14H9- 1 177.071 -2.19 + 177.1658 C13H21- 1 177.1649 5.34 + 185.0038 C14HO- 1 185.0033 2.91 + 185.2273 C13H29- 1 185.2275 -1.09 + 186.2024 C12H26O- 1 186.1989 18.87 + 187.1534 C14H19- 1 187.1492 22.42 + 201.0335 C15H5O- 1 201.0346 -5.43 + 202.174 C15H22- 1 202.1727 6.51 + 202.1951 C12H26O2- 1 202.1938 6.4 + 214.0068 C15H2O2- 1 214.006 3.59 + 215.1486 C15H19O- 1 215.1441 20.75 + 217.1036 C17H13- 1 217.1023 5.97 + 219.0803 C16H11O- 1 219.0815 -5.59 + 221.094 C16H13O- 1 221.0972 -14.41 + 227.0884 C18H11- 1 227.0866 7.7 + 227.1832 C17H23- 1 227.1805 11.62 + 230.2051 C17H26- 1 230.204 4.76 + 232.0355 C19H4- 1 232.0318 15.74 + 234.2398 C17H30- 1 234.2353 19.29 + 241.1941 C18H25- 1 241.1962 -8.42 + 244.1878 C17H24O- 1 244.1833 18.51 + 246.202 C17H26O- 1 246.1989 12.6 + 247.2042 C17H27O- 1 247.2067 -10.36 + 248.155 C19H20- 1 248.157 -8.28 + 249.2253 C17H29O- 1 249.2224 11.77 + 251.0862 C20H11- 1 251.0866 -1.78 + 262.1788 C20H22- 1 262.1727 23.16 + 263.0916 C21H11- 1 263.0866 18.83 + 265.1981 C20H25- 1 265.1962 7.2 + 266.0137 C22H2- 1 266.0162 -9.34 + 267.211 C20H27- 1 267.2118 -3.18 + 268.0322 C22H4- 1 268.0318 1.29 + 268.2207 C20H28- 1 268.2196 3.81 + 273.0773 C22H9- 1 273.071 23.18 + 275.1775 C21H23- 1 275.1805 -10.89 + 276.1119 C19H16O2- 1 276.1156 -13.27 + 287.2079 C19H27O2- 1 287.2017 21.58 + 291.176 C21H23O- 1 291.1754 1.79 + 292.219 C22H28- 1 292.2196 -2.08 + 298.0086 C22H2O2- 1 298.006 8.61 + 303.1698 C22H23O- 1 303.1754 -18.74 + 304.0539 C22H8O2- 1 304.053 3.09 + 306.0729 C22H10O2- 1 306.0686 14.02 + 314.1347 C22H18O2- 1 314.1312 11.02 + 324.2061 C22H28O2- 1 324.2095 -10.33 + 327.2394 C22H31O2- 1 327.233 19.74 +PK$NUM_PEAK: 80 +PK$PEAK: m/z int. rel.int. + 71.2016 14 189 + 72.0569 14 189 + 73.0666 13 176 + 75.2136 12.4 167 + 76.0515 19.1 259 + 83.0144 16.2 219 + 88.0336 17.7 239 + 92.1567 14 189 + 94.0042 12.4 167 + 94.1952 17.4 235 + 99.1751 12 162 + 100.0311 13.2 178 + 104.028 14.3 193 + 108.1181 15 204 + 115.0525 15.8 213 + 117.2204 14.3 193 + 120.1854 29 393 + 122.0719 12 162 + 122.1079 15 203 + 123.9931 15 203 + 134.2022 14 189 + 135.0269 19.6 265 + 135.0826 14 189 + 135.9962 16.9 229 + 138.1626 16.2 220 + 140.1551 19 257 + 140.1776 19.1 259 + 143.1077 17 230 + 147.2337 15 203 + 156.1507 16 217 + 158.1334 15.8 214 + 159.1382 13 176 + 165.0718 13 176 + 175.244 12 162 + 177.0706 13 176 + 177.1658 12.1 164 + 185.0038 73.7 999 + 185.2273 20.1 273 + 186.2024 12 162 + 187.1534 16 217 + 201.0335 14.3 193 + 202.174 15.4 208 + 202.1951 14.9 201 + 214.0068 20.9 284 + 215.1486 14.3 193 + 217.1036 13 176 + 219.0803 12.4 167 + 221.094 14 189 + 227.0884 15.8 214 + 227.1832 19.1 259 + 230.2051 12.1 164 + 232.0355 12 162 + 234.2398 14 190 + 241.1941 14 189 + 244.1878 15 203 + 246.202 14.9 201 + 247.2042 13 176 + 248.155 18 244 + 249.2253 12 162 + 251.0862 16 217 + 262.1788 12 162 + 263.0916 15.1 205 + 265.1981 12 162 + 266.0137 12 162 + 267.211 13 176 + 268.0322 14 189 + 268.2207 15.8 214 + 273.0773 14.3 193 + 275.1775 13.2 178 + 276.1119 16.5 224 + 287.2079 17.2 233 + 291.176 14 189 + 292.219 15.4 208 + 298.0086 14.9 201 + 303.1698 21 284 + 304.0539 23 311 + 306.0729 16 217 + 314.1347 14.9 201 + 324.2061 14 189 + 327.2394 16 217 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104229_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104229_9CB7.txt new file mode 100644 index 00000000000..0af9ec073cb --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104229_9CB7.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104229_9CB7 +RECORD_TITLE: Docosahexaenoic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1042 +CH$NAME: Docosahexaenoic acid +CH$NAME: (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C22H32O2 +CH$EXACT_MASS: 328.2402 +CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O +CH$IUPAC: InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- +CH$LINK: CAS 6217-54-5 +CH$LINK: CHEBI 28125 +CH$LINK: KEGG C06429 +CH$LINK: LIPIDMAPS LMFA01030185 +CH$LINK: PUBCHEM CID:445580 +CH$LINK: INCHIKEY MBMBGCFOFBJSGT-KUBAVDMBSA-N +CH$LINK: CHEMSPIDER 393183 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1653 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.191 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 357.1885 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.233 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 43303 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0059-0189000000-dbbf2cbc431ed9f4cd3c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 149.1318 C11H17- 1 149.1336 -11.82 + 175.1465 C13H19- 1 175.1492 -15.31 + 229.1912 C17H25- 1 229.1962 -21.87 + 283.2408 C21H31- 1 283.2431 -8.08 + 327.2296 C22H31O2- 1 327.233 -10.17 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 149.1318 94.1 106 + 175.1465 96.7 109 + 229.1912 78.4 88 + 283.2408 792.9 899 + 327.2296 881.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104229_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104229_B8BB.txt new file mode 100644 index 00000000000..5f65acbf699 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104229_B8BB.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104229_B8BB +RECORD_TITLE: Docosahexaenoic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1042 +CH$NAME: Docosahexaenoic acid +CH$NAME: (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C22H32O2 +CH$EXACT_MASS: 328.2402 +CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCC(O)=O +CH$IUPAC: InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18- +CH$LINK: CAS 6217-54-5 +CH$LINK: CHEBI 28125 +CH$LINK: KEGG C06429 +CH$LINK: LIPIDMAPS LMFA01030185 +CH$LINK: PUBCHEM CID:445580 +CH$LINK: INCHIKEY MBMBGCFOFBJSGT-KUBAVDMBSA-N +CH$LINK: CHEMSPIDER 393183 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1686 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.191 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 357.1895 +MS$FOCUSED_ION: PRECURSOR_M/Z 327.233 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 88634 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-002f-0930000000-f68bcdd5872861ec0757 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 183.1404 C11H19O2- 1 183.1391 7.35 + 193.1233 C12H17O2- 1 193.1234 -0.68 + 227.104 C15H15O2- 1 227.1078 -16.32 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 183.1404 15 324 + 193.1233 46.2 999 + 227.104 25.4 549 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104326_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104326_9CB7.txt new file mode 100644 index 00000000000..5ddb4dc5d53 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104326_9CB7.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104326_9CB7 +RECORD_TITLE: Behenic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1043 +CH$NAME: Behenic acid +CH$NAME: docosanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C22H44O2 +CH$EXACT_MASS: 340.3341 +CH$SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O +CH$IUPAC: InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24) +CH$LINK: CAS 505-56-6 +CH$LINK: CHEBI 28941 +CH$LINK: KEGG C08281 +CH$LINK: LIPIDMAPS LMFA01010022 +CH$LINK: PUBCHEM CID:8215 +CH$LINK: INCHIKEY UKMSUNONTOPOIO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7923 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 101-1598 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 339.3284 +MS$FOCUSED_ION: PRECURSOR_M/Z 339.3269 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 393575 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-0009000000-08299627fcd784d945cf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 101.2462 C3H33O2- 1 101.2486 -23.93 + 319.2998 C22H39O- 1 319.3006 -2.69 + 337.3147 C22H41O2- 1 337.3112 10.27 + 339.3281 C22H43O2- 1 339.3269 3.63 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 101.2462 167.3 2 + 319.2998 99.4 1 + 337.3147 130.4 2 + 339.3281 64295.2 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104326_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104326_B8BB.txt new file mode 100644 index 00000000000..6022926dce3 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104326_B8BB.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104326_B8BB +RECORD_TITLE: Behenic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1043 +CH$NAME: Behenic acid +CH$NAME: docosanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C22H44O2 +CH$EXACT_MASS: 340.3341 +CH$SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O +CH$IUPAC: InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24) +CH$LINK: CAS 505-56-6 +CH$LINK: CHEBI 28941 +CH$LINK: KEGG C08281 +CH$LINK: LIPIDMAPS LMFA01010022 +CH$LINK: PUBCHEM CID:8215 +CH$LINK: INCHIKEY UKMSUNONTOPOIO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7923 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 87-1619 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 339.3278 +MS$FOCUSED_ION: PRECURSOR_M/Z 339.3269 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 190185 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-0009000000-51a2456b606808500eb7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 241.2877 C17H37- 1 241.2901 -10 + 321.3147 C22H41O- 1 321.3163 -4.83 + 339.3275 C22H43O2- 1 339.3269 1.87 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 241.2877 44 1 + 321.3147 303 9 + 339.3275 30587.3 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104358_5CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104358_5CB7.txt new file mode 100644 index 00000000000..6e625db8088 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104358_5CB7.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104358_5CB7 +RECORD_TITLE: Behenic acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-CH3]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1043 +CH$NAME: Behenic acid +CH$NAME: docosanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C22H44O2 +CH$EXACT_MASS: 340.3341 +CH$SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)O +CH$IUPAC: InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24) +CH$LINK: CAS 505-56-6 +CH$LINK: CHEBI 28941 +CH$LINK: KEGG C08281 +CH$LINK: LIPIDMAPS LMFA01010022 +CH$LINK: PUBCHEM CID:8215 +CH$LINK: INCHIKEY UKMSUNONTOPOIO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7923 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1679 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.240 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 339.3278 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.3112 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-CH3]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6878 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014i-0900000000-27331b0094809d3f1a1a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 100.0901 C6H12O- 1 100.0894 7.76 + 119.0504 C8H7O- 1 119.0502 1.09 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 100.0901 22 213 + 119.0504 103.2 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104426_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104426_9C9C.txt new file mode 100644 index 00000000000..be013de5fe1 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104426_9C9C.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104426_9C9C +RECORD_TITLE: Eicosapentaenoic acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1044 +CH$NAME: Eicosapentaenoic acid +CH$NAME: (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H30O2 +CH$EXACT_MASS: 302.2246 +CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O +CH$IUPAC: InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15- +CH$LINK: CAS 10417-94-4 +CH$LINK: CHEBI 28364 +CH$LINK: KEGG D08061 +CH$LINK: LIPIDMAPS LMFA01030759 +CH$LINK: PUBCHEM CID:446284 +CH$LINK: INCHIKEY JAZBEHYOTPTENJ-JLNKQSITSA-N +CH$LINK: CHEMSPIDER 393682 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1679 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.187 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 357.1892 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.2173 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9636 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014m-9470000000-d2563411c89a747b717f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0403 C6H5- 1 77.0397 7.67 + 91.0201 C6H3O- 1 91.0189 13.01 + 99.0797 C6H11O- 1 99.0815 -18.29 + 149.0067 C11HO- 1 149.0033 22.73 + 199.022 C15H3O- 1 199.0189 15.62 + 217.0647 C16H9O- 1 217.0659 -5.45 + 218.0722 C16H10O- 1 218.0737 -7.04 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 77.0403 35.4 194 + 91.0201 141.3 775 + 99.0797 78.4 430 + 149.0067 61.6 337 + 199.022 57.5 315 + 217.0647 182.1 999 + 218.0722 41.5 227 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104426_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104426_9CB7.txt new file mode 100644 index 00000000000..6d5a1c7319a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104426_9CB7.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104426_9CB7 +RECORD_TITLE: Eicosapentaenoic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1044 +CH$NAME: Eicosapentaenoic acid +CH$NAME: (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H30O2 +CH$EXACT_MASS: 302.2246 +CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O +CH$IUPAC: InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15- +CH$LINK: CAS 10417-94-4 +CH$LINK: CHEBI 28364 +CH$LINK: KEGG D08061 +CH$LINK: LIPIDMAPS LMFA01030759 +CH$LINK: PUBCHEM CID:446284 +CH$LINK: INCHIKEY JAZBEHYOTPTENJ-JLNKQSITSA-N +CH$LINK: CHEMSPIDER 393682 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1645 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.187 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 357.1891 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.2173 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 40316 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0udi-0049000000-4316d8ddaa5fbcdb7ee0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0145 C3H3O2- 1 71.0139 8.72 + 83.0504 C5H7O- 1 83.0502 1.94 + 135.1176 C10H15- 1 135.1179 -2.38 + 187.145 C14H19- 1 187.1492 -22.62 + 203.1774 C15H23- 1 203.1805 -15.44 + 215.1782 C16H23- 1 215.1805 -10.88 + 223.1701 C14H23O2- 1 223.1704 -1.31 + 257.2262 C19H29- 1 257.2275 -4.87 + 273.1818 C18H25O2- 1 273.186 -15.34 + 283.2011 C20H27O- 1 283.2067 -19.85 + 301.2166 C20H29O2- 1 301.2173 -2.26 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 71.0145 117.6 41 + 83.0504 70.9 24 + 135.1176 57.1 19 + 187.145 119.4 41 + 203.1774 404.8 141 + 215.1782 31.4 10 + 223.1701 53 18 + 257.2262 825.2 288 + 273.1818 156.3 54 + 283.2011 52.1 18 + 301.2166 2856.9 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104426_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104426_B8BB.txt new file mode 100644 index 00000000000..88371802afe --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104426_B8BB.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104426_B8BB +RECORD_TITLE: Eicosapentaenoic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1044 +CH$NAME: Eicosapentaenoic acid +CH$NAME: (5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H30O2 +CH$EXACT_MASS: 302.2246 +CH$SMILES: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O +CH$IUPAC: InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15- +CH$LINK: CAS 10417-94-4 +CH$LINK: CHEBI 28364 +CH$LINK: KEGG D08061 +CH$LINK: LIPIDMAPS LMFA01030759 +CH$LINK: PUBCHEM CID:446284 +CH$LINK: INCHIKEY JAZBEHYOTPTENJ-JLNKQSITSA-N +CH$LINK: CHEMSPIDER 393682 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1513 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.192 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 357.1892 +MS$FOCUSED_ION: PRECURSOR_M/Z 301.2173 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17936 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0zfs-2795000000-018ac58bf2c2dd27b069 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0489 C6H7O- 1 95.0502 -14.17 + 149.1332 C11H17- 1 149.1336 -2.63 + 161.1301 C12H17- 1 161.1336 -21.57 + 194.0708 C14H10O- 1 194.0737 -14.84 + 201.1649 C15H21- 1 201.1649 0.27 + 217.1212 C14H17O2- 1 217.1234 -9.99 + 227.1066 C15H15O2- 1 227.1078 -5.21 + 257.2288 C19H29- 1 257.2275 5.23 + 268.142 C18H20O2- 1 268.1469 -18.28 + 301.2142 C20H29O2- 1 301.2173 -10.24 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 95.0489 113.3 445 + 149.1332 208.6 820 + 161.1301 85.6 336 + 194.0708 37.5 147 + 201.1649 80.5 316 + 217.1212 43 169 + 227.1066 53.2 209 + 257.2288 199 782 + 268.142 44 173 + 301.2142 254.2 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104526_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104526_9CB7.txt new file mode 100644 index 00000000000..93cacaed424 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104526_9CB7.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104526_9CB7 +RECORD_TITLE: Elaidic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1045 +CH$NAME: Elaidic acid +CH$NAME: (E)-octadec-9-enoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H34O2 +CH$EXACT_MASS: 282.2559 +CH$SMILES: CCCCCCCC\C=C\CCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ +CH$LINK: CAS 112-79-8 +CH$LINK: CHEBI 27997 +CH$LINK: KEGG C01712 +CH$LINK: LIPIDMAPS LMFA01030073 +CH$LINK: PUBCHEM CID:637517 +CH$LINK: INCHIKEY ZQPPMHVWECSIRJ-MDZDMXLPSA-N +CH$LINK: CHEMSPIDER 553123 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1672 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.139 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 281.2486 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 151362 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0090000000-eb4cbac2b8d61d35ec17 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 263.2355 C18H31O- 1 263.238 -9.6 + 281.2483 C18H33O2- 1 281.2486 -1.17 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 263.2355 72.6 2 + 281.2483 26842 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104526_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104526_B8BB.txt new file mode 100644 index 00000000000..95169178d7d --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104526_B8BB.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104526_B8BB +RECORD_TITLE: Elaidic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1045 +CH$NAME: Elaidic acid +CH$NAME: (E)-octadec-9-enoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H34O2 +CH$EXACT_MASS: 282.2559 +CH$SMILES: CCCCCCCC\C=C\CCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9+ +CH$LINK: CAS 112-79-8 +CH$LINK: CHEBI 27997 +CH$LINK: KEGG C01712 +CH$LINK: LIPIDMAPS LMFA01030073 +CH$LINK: PUBCHEM CID:637517 +CH$LINK: INCHIKEY ZQPPMHVWECSIRJ-MDZDMXLPSA-N +CH$LINK: CHEMSPIDER 553123 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1659 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.169 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 281.2495 +MS$FOCUSED_ION: PRECURSOR_M/Z 281.2486 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 75708 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0090000000-51985e0e288e324977bf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 123.0812 C8H11O- 1 123.0815 -2.6 + 191.0535 C14H7O- 1 191.0502 17.12 + 281.2492 C18H33O2- 1 281.2486 2.03 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 123.0812 186.5 13 + 191.0535 98 7 + 281.2492 13541.2 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104626_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104626_9C9C.txt new file mode 100644 index 00000000000..222ea5f77ed --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104626_9C9C.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104626_9C9C +RECORD_TITLE: Erucic acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1046 +CH$NAME: Erucic acid +CH$NAME: (Z)-docos-13-enoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C22H42O2 +CH$EXACT_MASS: 338.3185 +CH$SMILES: CCCCCCCC\C=C/CCCCCCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9- +CH$LINK: CAS 112-86-7 +CH$LINK: CHEBI 28792 +CH$LINK: KEGG C08316 +CH$LINK: LIPIDMAPS LMFA01030089 +CH$LINK: PUBCHEM CID:5281116 +CH$LINK: INCHIKEY DPUOLQHDNGRHBS-KTKRTIGZSA-N +CH$LINK: CHEMSPIDER 4444561 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 82-1679 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.147 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 337.3125 +MS$FOCUSED_ION: PRECURSOR_M/Z 337.3112 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6502 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004i-0090000000-d9e24776d219d6ee1072 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 229.0605 C17H9O- 1 229.0659 -23.43 + 252.1498 C18H20O- 1 252.152 -8.49 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 229.0605 150.7 999 + 252.1498 18.9 125 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104626_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104626_9CB7.txt new file mode 100644 index 00000000000..969d7fbf0b5 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104626_9CB7.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104626_9CB7 +RECORD_TITLE: Erucic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1046 +CH$NAME: Erucic acid +CH$NAME: (Z)-docos-13-enoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C22H42O2 +CH$EXACT_MASS: 338.3185 +CH$SMILES: CCCCCCCC\C=C/CCCCCCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9- +CH$LINK: CAS 112-86-7 +CH$LINK: CHEBI 28792 +CH$LINK: KEGG C08316 +CH$LINK: LIPIDMAPS LMFA01030089 +CH$LINK: PUBCHEM CID:5281116 +CH$LINK: INCHIKEY DPUOLQHDNGRHBS-KTKRTIGZSA-N +CH$LINK: CHEMSPIDER 4444561 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1690 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 337.3118 +MS$FOCUSED_ION: PRECURSOR_M/Z 337.3112 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 360842 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-0009000000-9d47be14e910eb32588d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 255.2329 C16H31O2- 1 255.233 -0.13 + 256.2353 C16H32O2- 1 256.2408 -21.38 + 301.1227 C21H17O2- 1 301.1234 -2.3 + 335.3009 C22H39O2- 1 335.2956 15.81 + 337.3115 C22H41O2- 1 337.3112 1.01 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 255.2329 1922.4 32 + 256.2353 296.4 5 + 301.1227 80.7 1 + 335.3009 128.4 2 + 337.3115 58399.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104626_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104626_B8BB.txt new file mode 100644 index 00000000000..b8e487388c8 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104626_B8BB.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104626_B8BB +RECORD_TITLE: Erucic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1046 +CH$NAME: Erucic acid +CH$NAME: (Z)-docos-13-enoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C22H42O2 +CH$EXACT_MASS: 338.3185 +CH$SMILES: CCCCCCCC\C=C/CCCCCCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C22H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h9-10H,2-8,11-21H2,1H3,(H,23,24)/b10-9- +CH$LINK: CAS 112-86-7 +CH$LINK: CHEBI 28792 +CH$LINK: KEGG C08316 +CH$LINK: LIPIDMAPS LMFA01030089 +CH$LINK: PUBCHEM CID:5281116 +CH$LINK: INCHIKEY DPUOLQHDNGRHBS-KTKRTIGZSA-N +CH$LINK: CHEMSPIDER 4444561 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 90-1665 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.144 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 337.3129 +MS$FOCUSED_ION: PRECURSOR_M/Z 337.3112 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 167036 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-0009000000-9846e16b0ad2ad9f7325 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 134.129 C7H18O2- 1 134.1312 -16.88 + 183.137 C11H19O2- 1 183.1391 -11.33 + 255.233 C16H31O2- 1 255.233 0.17 + 319.3047 C22H39O- 1 319.3006 12.87 + 337.3123 C22H41O2- 1 337.3112 3.39 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 134.129 41.2 1 + 183.137 42.6 1 + 255.233 1172 44 + 319.3047 79.6 2 + 337.3123 26593.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104726_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104726_9CB7.txt new file mode 100644 index 00000000000..4114a539f97 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104726_9CB7.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104726_9CB7 +RECORD_TITLE: beta-Estradiol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1047 +CH$NAME: beta-Estradiol +CH$NAME: Estradiol +CH$NAME: (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H24O2 +CH$EXACT_MASS: 272.1776 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O +CH$IUPAC: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 +CH$LINK: CAS 50-28-2 +CH$LINK: CHEBI 16469 +CH$LINK: KEGG C00951 +CH$LINK: LIPIDMAPS LMST02010001 +CH$LINK: PUBCHEM CID:5757 +CH$LINK: INCHIKEY VOXZDWNPVJITMN-ZBRFXRBCSA-N +CH$LINK: CHEMSPIDER 5554 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 84-1671 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.214 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.1704 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17942 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-0090000000-ab0bcf344db387b41ec8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 271.1689 C18H23O2- 1 271.1704 -5.26 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 271.1689 2323.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104727_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104727_B8BB.txt new file mode 100644 index 00000000000..131ee197066 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104727_B8BB.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104727_B8BB +RECORD_TITLE: beta-Estradiol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1047 +CH$NAME: beta-Estradiol +CH$NAME: Estradiol +CH$NAME: (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H24O2 +CH$EXACT_MASS: 272.1776 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O +CH$IUPAC: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 +CH$LINK: CAS 50-28-2 +CH$LINK: CHEBI 16469 +CH$LINK: KEGG C00951 +CH$LINK: LIPIDMAPS LMST02010001 +CH$LINK: PUBCHEM CID:5757 +CH$LINK: INCHIKEY VOXZDWNPVJITMN-ZBRFXRBCSA-N +CH$LINK: CHEMSPIDER 5554 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 74-1595 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.190 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 223.0276 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.1704 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22044 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-0190000000-7ef48b9229938a67bfc9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 123.0821 C8H11O- 1 123.0815 4.95 + 142.0394 C10H6O- 1 142.0424 -21.14 + 183.08 C13H11O- 1 183.0815 -8.4 + 239.1401 C17H19O- 1 239.1441 -16.76 + 271.1689 C18H23O2- 1 271.1704 -5.19 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 123.0821 146.2 53 + 142.0394 109.9 40 + 183.08 121.2 44 + 239.1401 49.4 17 + 271.1689 2742.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104728_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104728_9C9C.txt new file mode 100644 index 00000000000..8d93784964d --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104728_9C9C.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104728_9C9C +RECORD_TITLE: beta-Estradiol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1047 +CH$NAME: beta-Estradiol +CH$NAME: Estradiol +CH$NAME: (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H24O2 +CH$EXACT_MASS: 272.1776 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C3C=CC(=C4)O +CH$IUPAC: InChI=1S/C18H24O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-17,19-20H,2,4,6-9H2,1H3/t14-,15-,16+,17+,18+/m1/s1 +CH$LINK: CAS 50-28-2 +CH$LINK: CHEBI 16469 +CH$LINK: KEGG C00951 +CH$LINK: LIPIDMAPS LMST02010001 +CH$LINK: PUBCHEM CID:5757 +CH$LINK: INCHIKEY VOXZDWNPVJITMN-ZBRFXRBCSA-N +CH$LINK: CHEMSPIDER 5554 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1627 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.190 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 223.0285 +MS$FOCUSED_ION: PRECURSOR_M/Z 271.1704 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14137 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-007k-0960000000-2bd6f839634c10ea4b20 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 133.0669 C9H9O- 1 133.0659 7.34 + 145.0649 C10H9O- 1 145.0659 -6.6 + 169.0632 C12H9O- 1 169.0659 -15.72 + 183.0808 C13H11O- 1 183.0815 -4.13 + 197.0961 C14H13O- 1 197.0972 -5.33 + 253.163 C18H21O- 1 253.1598 12.61 + 269.15 C18H21O2- 1 269.1547 -17.51 + 271.1692 C18H23O2- 1 271.1704 -4.28 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 133.0669 103.1 223 + 145.0649 440 955 + 169.0632 74.4 161 + 183.0808 229.1 497 + 197.0961 109.1 236 + 253.163 136.5 296 + 269.15 73.6 159 + 271.1692 460.2 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104826_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104826_9C9C.txt new file mode 100644 index 00000000000..75dc96ece92 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104826_9C9C.txt @@ -0,0 +1,125 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104826_9C9C +RECORD_TITLE: Estrone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1048 +CH$NAME: Estrone +CH$NAME: (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H22O2 +CH$EXACT_MASS: 270.1620 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O +CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 +CH$LINK: CAS 53-16-7 +CH$LINK: CHEBI 17263 +CH$LINK: KEGG C00468 +CH$LINK: LIPIDMAPS LMST02010004 +CH$LINK: PUBCHEM CID:5870 +CH$LINK: INCHIKEY DNXHEGUUPJUMQT-CBZIJGRNSA-N +CH$LINK: CHEMSPIDER 5660 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1673 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.167 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 269.1547 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 113798 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0910000000-699077146d2b0ae06c53 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0497 C6H7O- 1 95.0502 -5.45 + 106.0424 C7H6O- 1 106.0424 -0.08 + 107.0487 C7H7O- 1 107.0502 -14.35 + 115.0526 C9H7- 1 115.0553 -23.89 + 119.0501 C8H7O- 1 119.0502 -1.37 + 119.1076 C6H15O2- 1 119.1078 -1.39 + 123.0805 C8H11O- 1 123.0815 -8.73 + 130.0429 C9H6O- 1 130.0424 3.38 + 143.0504 C10H7O- 1 143.0502 1.05 + 143.1092 C8H15O2- 1 143.1078 10.16 + 145.0665 C10H9O- 1 145.0659 4.24 + 146.0706 C10H10O- 1 146.0737 -20.98 + 146.1068 C11H14- 1 146.1101 -22.6 + 146.1288 C8H18O2- 1 146.1312 -16.56 + 147.0801 C10H11O- 1 147.0815 -9.46 + 157.0648 C11H9O- 1 157.0659 -7.22 + 157.1262 C9H17O2- 1 157.1234 17.98 + 158.073 C11H10O- 1 158.0737 -4.43 + 159.0817 C11H11O- 1 159.0815 1.04 + 171.0809 C12H11O- 1 171.0815 -3.89 + 171.115 C13H15- 1 171.1179 -17.04 + 171.9936 C13O- 1 171.9955 -10.79 + 181.0654 C13H9O- 1 181.0659 -2.83 + 183.0814 C13H11O- 1 183.0815 -0.85 + 184.0532 C12H8O2- 1 184.053 1.36 + 184.0885 C13H12O- 1 184.0894 -4.46 + 185.1008 C13H13O- 1 185.0972 19.77 + 197.095 C14H13O- 1 197.0972 -11.33 + 198.103 C14H14O- 1 198.105 -10.26 + 200.1161 C14H16O- 1 200.1207 -22.83 + 207.0835 C15H11O- 1 207.0815 9.6 + 211.0767 C14H11O2- 1 211.0765 0.94 + 223.1109 C16H15O- 1 223.1128 -8.68 + 239.1059 C16H15O2- 1 239.1078 -7.55 + 251.1067 C17H15O2- 1 251.1078 -4.08 + 253.1241 C17H17O2- 1 253.1234 2.74 + 267.1405 C18H19O2- 1 267.1391 5.25 + 269.1529 C18H21O2- 1 269.1547 -6.81 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 95.0497 278.6 23 + 106.0424 170.4 14 + 107.0487 86.1 7 + 115.0526 95.2 8 + 119.0501 247.6 21 + 119.1076 14 1 + 123.0805 35.7 3 + 130.0429 654.1 55 + 143.0504 1460.8 124 + 143.1092 73.1 6 + 145.0665 11697.5 999 + 146.0706 659 56 + 146.1068 52.4 4 + 146.1288 39 3 + 147.0801 71.1 6 + 157.0648 680.5 58 + 157.1262 39 3 + 158.073 525.6 44 + 159.0817 1078.5 92 + 171.0809 209 17 + 171.115 23 1 + 171.9936 56.6 4 + 181.0654 86.9 7 + 183.0814 983.9 84 + 184.0532 106 9 + 184.0885 286.5 24 + 185.1008 26.3 2 + 197.095 141.3 12 + 198.103 147.9 12 + 200.1161 87 7 + 207.0835 61 5 + 211.0767 140 11 + 223.1109 165.5 14 + 239.1059 61.3 5 + 251.1067 36.8 3 + 253.1241 818 69 + 267.1405 140.8 12 + 269.1529 813.3 69 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104826_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104826_9CB7.txt new file mode 100644 index 00000000000..b9d71eb9d25 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104826_9CB7.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104826_9CB7 +RECORD_TITLE: Estrone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1048 +CH$NAME: Estrone +CH$NAME: (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H22O2 +CH$EXACT_MASS: 270.1620 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O +CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 +CH$LINK: CAS 53-16-7 +CH$LINK: CHEBI 17263 +CH$LINK: KEGG C00468 +CH$LINK: LIPIDMAPS LMST02010004 +CH$LINK: PUBCHEM CID:5870 +CH$LINK: INCHIKEY DNXHEGUUPJUMQT-CBZIJGRNSA-N +CH$LINK: CHEMSPIDER 5660 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 74-1648 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.164 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 269.1547 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 177440 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014i-0090000000-a35ada5cdf7fe483d224 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 143.0493 C10H7O- 1 143.0502 -6.8 + 145.0652 C10H9O- 1 145.0659 -5.04 + 184.088 C13H12O- 1 184.0894 -7.62 + 253.1282 C17H17O2- 1 253.1234 18.84 + 267.1365 C18H19O2- 1 267.1391 -9.73 + 269.1551 C18H21O2- 1 269.1547 1.51 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 143.0493 66 2 + 145.0652 730.4 24 + 184.088 160.6 5 + 253.1282 66.3 2 + 267.1365 69.5 2 + 269.1551 29596.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104826_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104826_B8BB.txt new file mode 100644 index 00000000000..9857ca6f5bc --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104826_B8BB.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104826_B8BB +RECORD_TITLE: Estrone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1048 +CH$NAME: Estrone +CH$NAME: (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H22O2 +CH$EXACT_MASS: 270.1620 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O +CH$IUPAC: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1 +CH$LINK: CAS 53-16-7 +CH$LINK: CHEBI 17263 +CH$LINK: KEGG C00468 +CH$LINK: LIPIDMAPS LMST02010004 +CH$LINK: PUBCHEM CID:5870 +CH$LINK: INCHIKEY DNXHEGUUPJUMQT-CBZIJGRNSA-N +CH$LINK: CHEMSPIDER 5660 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1678 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.168 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 269.1547 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 150361 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014i-0190000000-4117c77b786206d800bc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0491 C6H7O- 1 95.0502 -11.85 + 106.0424 C7H6O- 1 106.0424 -0.41 + 107.0504 C7H7O- 1 107.0502 1.08 + 119.0487 C8H7O- 1 119.0502 -12.92 + 143.0484 C10H7O- 1 143.0502 -12.51 + 144.0559 C10H8O- 1 144.0581 -14.9 + 145.0656 C10H9O- 1 145.0659 -2.07 + 147.0801 C10H11O- 1 147.0815 -9.61 + 157.0658 C11H9O- 1 157.0659 -0.55 + 159.0786 C11H11O- 1 159.0815 -18.48 + 159.1182 C12H15- 1 159.1179 1.82 + 171.0821 C12H11O- 1 171.0815 3.28 + 171.1376 C10H19O2- 1 171.1391 -8.38 + 183.0819 C13H11O- 1 183.0815 1.94 + 184.0856 C13H12O- 1 184.0894 -20.66 + 185.094 C13H13O- 1 185.0972 -17.05 + 212.08 C14H12O2- 1 212.0843 -20.39 + 213.1288 C15H17O- 1 213.1285 1.64 + 252.1181 C17H16O2- 1 252.1156 10.16 + 253.124 C17H17O2- 1 253.1234 2.44 + 253.1565 C18H21O- 1 253.1598 -13.12 + 267.1398 C18H19O2- 1 267.1391 2.97 + 269.1547 C18H21O2- 1 269.1547 0 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 95.0491 277.5 12 + 106.0424 114.1 5 + 107.0504 77.1 3 + 119.0487 55.4 2 + 143.0484 138.8 6 + 144.0559 172.7 7 + 145.0656 2659.4 122 + 147.0801 54.4 2 + 157.0658 99 4 + 159.0786 313.5 14 + 159.1182 29.1 1 + 171.0821 159.8 7 + 171.1376 62.9 2 + 183.0819 423.4 19 + 184.0856 119.1 5 + 185.094 41 1 + 212.08 40.7 1 + 213.1288 108.3 4 + 252.1181 70.2 3 + 253.124 162 7 + 253.1565 27.1 1 + 267.1398 100.3 4 + 269.1547 21677.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104927_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104927_9CB7.txt new file mode 100644 index 00000000000..9cfa3bb80e3 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104927_9CB7.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104927_9CB7 +RECORD_TITLE: gamma-Linolenic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1049 +CH$NAME: gamma-Linolenic acid +CH$NAME: (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H30O2 +CH$EXACT_MASS: 278.2246 +CH$SMILES: CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O +CH$IUPAC: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- +CH$LINK: CAS 506-26-3 +CH$LINK: CHEBI 28661 +CH$LINK: KEGG C06426 +CH$LINK: LIPIDMAPS LMFA01030141 +CH$LINK: PUBCHEM CID:5280933 +CH$LINK: INCHIKEY VZCCETWTMQHEPK-QNEBEIHSSA-N +CH$LINK: CHEMSPIDER 4444436 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1684 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.167 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 357.1894 +MS$FOCUSED_ION: PRECURSOR_M/Z 277.2173 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 105920 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004i-0090000000-8650a540db67fda2846b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0489 C5H7O- 1 83.0502 -15.58 + 91.0534 C7H7- 1 91.0553 -21.47 + 97.0671 C6H9O- 1 97.0659 11.99 + 101.0586 C5H9O2- 1 101.0608 -22.09 + 140.0855 C8H12O2- 1 140.0843 8.86 + 145.0671 C10H9O- 1 145.0659 8.14 + 148.0863 C10H12O- 1 148.0894 -20.89 + 165.1296 C11H17O- 1 165.1285 6.69 + 205.1965 C15H25- 1 205.1962 1.77 + 233.2259 C17H29- 1 233.2275 -6.96 + 239.1839 C18H23- 1 239.1805 14.13 + 257.1881 C18H25O- 1 257.1911 -11.8 + 259.2047 C18H27O- 1 259.2067 -7.78 + 275.1991 C18H27O2- 1 275.2017 -9.39 + 277.2172 C18H29O2- 1 277.2173 -0.22 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 83.0489 148.7 8 + 91.0534 137.3 8 + 97.0671 193 11 + 101.0586 89.3 5 + 140.0855 96.5 5 + 145.0671 83.7 5 + 148.0863 112.9 6 + 165.1296 101.4 6 + 205.1965 65.4 3 + 233.2259 339.9 20 + 239.1839 25.6 1 + 257.1881 45.6 2 + 259.2047 138.7 8 + 275.1991 231.8 13 + 277.2172 16599.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104928_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104928_B8BB.txt new file mode 100644 index 00000000000..2ef47e2373a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104928_B8BB.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104928_B8BB +RECORD_TITLE: gamma-Linolenic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1049 +CH$NAME: gamma-Linolenic acid +CH$NAME: (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H30O2 +CH$EXACT_MASS: 278.2246 +CH$SMILES: CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O +CH$IUPAC: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- +CH$LINK: CAS 506-26-3 +CH$LINK: CHEBI 28661 +CH$LINK: KEGG C06426 +CH$LINK: LIPIDMAPS LMFA01030141 +CH$LINK: PUBCHEM CID:5280933 +CH$LINK: INCHIKEY VZCCETWTMQHEPK-QNEBEIHSSA-N +CH$LINK: CHEMSPIDER 4444436 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1546 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.166 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 357.1896 +MS$FOCUSED_ION: PRECURSOR_M/Z 277.2173 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13136 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004i-0090000000-a4eb4f53627d4774d749 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 98.0155 C8H2- 1 98.0162 -7.04 + 191.1054 C12H15O2- 1 191.1078 -12.21 + 205.1945 C15H25- 1 205.1962 -8.14 + 231.1733 C16H23O- 1 231.1754 -9.29 + 233.1577 C15H21O2- 1 233.1547 12.64 + 233.2331 C17H29- 1 233.2275 24.2 + 277.2174 C18H29O2- 1 277.2173 0.19 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 98.0155 23.3 29 + 191.1054 43.1 54 + 205.1945 124.3 156 + 231.1733 44.9 56 + 233.1577 131.4 165 + 233.2331 73.4 92 + 277.2174 793.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104932_187B.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104932_187B.txt new file mode 100644 index 00000000000..2ecc58a5cb1 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104932_187B.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104932_187B +RECORD_TITLE: gamma-Linolenic acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1049 +CH$NAME: gamma-Linolenic acid +CH$NAME: (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H30O2 +CH$EXACT_MASS: 278.2246 +CH$SMILES: CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O +CH$IUPAC: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- +CH$LINK: CAS 506-26-3 +CH$LINK: CHEBI 28661 +CH$LINK: KEGG C06426 +CH$LINK: LIPIDMAPS LMFA01030141 +CH$LINK: PUBCHEM CID:5280933 +CH$LINK: INCHIKEY VZCCETWTMQHEPK-QNEBEIHSSA-N +CH$LINK: CHEMSPIDER 4444436 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1685 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.220 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 357.1894 +MS$FOCUSED_ION: PRECURSOR_M/Z 337.2384 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9303 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-9000000000-62b4629cd5526390c859 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0352 C5H5O- 1 81.0346 7.69 + 81.0566 C2H9O3- 1 81.0557 11.09 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 81.0352 176.2 999 + 81.0566 17.8 101 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104932_D0B8.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104932_D0B8.txt new file mode 100644 index 00000000000..7f56328117f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104932_D0B8.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104932_D0B8 +RECORD_TITLE: gamma-Linolenic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1049 +CH$NAME: gamma-Linolenic acid +CH$NAME: (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H30O2 +CH$EXACT_MASS: 278.2246 +CH$SMILES: CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O +CH$IUPAC: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- +CH$LINK: CAS 506-26-3 +CH$LINK: CHEBI 28661 +CH$LINK: KEGG C06426 +CH$LINK: LIPIDMAPS LMFA01030141 +CH$LINK: PUBCHEM CID:5280933 +CH$LINK: INCHIKEY VZCCETWTMQHEPK-QNEBEIHSSA-N +CH$LINK: CHEMSPIDER 4444436 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1571 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.211 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 357.1898 +MS$FOCUSED_ION: PRECURSOR_M/Z 337.2384 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33544 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0090000000-0e165315ad8db9f697ae +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 124.2427 C5H32O2- 1 124.2408 15.32 + 135.2132 C9H27- 1 135.2118 10.5 + 170.0186 C14H2- 1 170.0162 13.98 + 195.1018 C11H15O3- 1 195.1027 -4.38 + 242.1147 C19H14- 1 242.1101 19.15 + 255.2332 C16H31O2- 1 255.233 0.99 + 256.2356 C16H32O2- 1 256.2408 -20.3 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 124.2427 36 7 + 135.2132 38.6 7 + 170.0186 31.5 6 + 195.1018 142.7 28 + 242.1147 107.4 21 + 255.2332 5072.4 999 + 256.2356 318.5 62 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104933_3B51.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104933_3B51.txt new file mode 100644 index 00000000000..aef7259af1b --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N104933_3B51.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N104933_3B51 +RECORD_TITLE: gamma-Linolenic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1049 +CH$NAME: gamma-Linolenic acid +CH$NAME: (6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H30O2 +CH$EXACT_MASS: 278.2246 +CH$SMILES: CCCCC\C=C/C\C=C/C\C=C/CCCCC(O)=O +CH$IUPAC: InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12- +CH$LINK: CAS 506-26-3 +CH$LINK: CHEBI 28661 +CH$LINK: KEGG C06426 +CH$LINK: LIPIDMAPS LMFA01030141 +CH$LINK: PUBCHEM CID:5280933 +CH$LINK: INCHIKEY VZCCETWTMQHEPK-QNEBEIHSSA-N +CH$LINK: CHEMSPIDER 4444436 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 98-1664 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.217 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 357.1895 +MS$FOCUSED_ION: PRECURSOR_M/Z 337.2384 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 49509 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0092000000-3409657e7f5cdd74f5f6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 185.062 C12H9O2- 1 185.0608 6.39 + 195.1428 C12H19O2- 1 195.1391 19.4 + 254.2216 C16H30O2- 1 254.2251 -13.83 + 255.2333 C16H31O2- 1 255.233 1.55 + 256.2382 C16H32O2- 1 256.2408 -9.87 + 279.231 C18H31O2- 1 279.233 -7.12 + 337.2348 C20H33O4- 1 337.2384 -10.66 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 185.062 42 8 + 195.1428 30.2 5 + 254.2216 29.6 5 + 255.2333 5238.4 999 + 256.2382 398.8 76 + 279.231 83.2 15 + 337.2348 1582 301 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105016_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105016_2347.txt new file mode 100644 index 00000000000..c1938bae620 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105016_2347.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105016_2347 +RECORD_TITLE: Trimyristin; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1050 +CH$NAME: Trimyristin +CH$NAME: 2,3-di(tetradecanoyloxy)propyl tetradecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C45H86O6 +CH$EXACT_MASS: 722.6424 +CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3 +CH$LINK: CAS 555-45-3 +CH$LINK: CHEBI 77391 +CH$LINK: LIPIDMAPS LMGL03012616 +CH$LINK: PUBCHEM CID:11148 +CH$LINK: INCHIKEY DUXYWXYOBMKGIN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10675 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1341 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.324 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 647.4608 +MS$FOCUSED_ION: PRECURSOR_M/Z 745.6317 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21661 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-9320410100-e07029cc70e5316544e5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0833 C3H12Na+ 1 71.0831 2.9 + 81.0697 C6H9+ 1 81.0699 -2.74 + 83.0849 C6H11+ 2 83.0855 -7.92 + 95.0847 C7H11+ 2 95.0855 -8.31 + 97.0993 C5H14Na+ 2 97.0988 4.96 + 109.1001 C8H13+ 2 109.1012 -10.27 + 109.5355 C2H69O+ 1 109.5343 11.34 + 123.1153 C7H16Na+ 2 123.1144 7.31 + 137.1317 C10H17+ 2 137.1325 -5.88 + 184.1708 C8H24O4+ 1 184.1669 21.34 + 200.1335 C9H21NaO3+ 1 200.1383 -23.93 + 211.207 C14H27O+ 4 211.2056 6.55 + 285.2364 C15H34NaO3+ 2 285.24 -12.64 + 327.9739 C20HNaO4+ 2 327.9767 -8.48 + 495.4411 C31H59O4+ 2 495.4408 0.58 + 496.4375 C29H61NaO4+ 3 496.4462 -17.44 + 517.4202 C31H58NaO4+ 2 517.4227 -4.87 + 745.6249 C45H86NaO6+ 1 745.6317 -9.06 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 71.0833 189.9 174 + 81.0697 1087 999 + 83.0849 178.3 163 + 95.0847 557.8 512 + 97.0993 304.9 280 + 109.1001 438.4 402 + 109.5355 28.5 26 + 123.1153 261.5 240 + 137.1317 84.1 77 + 184.1708 139.4 128 + 200.1335 172 158 + 211.207 353.2 324 + 285.2364 157.9 145 + 327.9739 87 79 + 495.4411 995.8 915 + 496.4375 53.2 48 + 517.4202 317.7 291 + 745.6249 417.5 383 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105016_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105016_9EE2.txt new file mode 100644 index 00000000000..d56fea1768a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105016_9EE2.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105016_9EE2 +RECORD_TITLE: Trimyristin; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1050 +CH$NAME: Trimyristin +CH$NAME: 2,3-di(tetradecanoyloxy)propyl tetradecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C45H86O6 +CH$EXACT_MASS: 722.6424 +CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3 +CH$LINK: CAS 555-45-3 +CH$LINK: CHEBI 77391 +CH$LINK: LIPIDMAPS LMGL03012616 +CH$LINK: PUBCHEM CID:11148 +CH$LINK: INCHIKEY DUXYWXYOBMKGIN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10675 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-774 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.325 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 647.4608 +MS$FOCUSED_ION: PRECURSOR_M/Z 745.6317 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 65035 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0000000900-379354b55c3de414e0a7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0838 C3H12Na+ 2 71.0831 10.19 + 495.4379 C29H60NaO4+ 2 495.4384 -0.95 + 517.4179 C31H58NaO4+ 2 517.4227 -9.26 + 518.4182 C36H54O2+ 3 518.4118 12.22 + 707.5747 C44H76NaO5+ 1 707.5585 22.88 + 745.6318 C45H86NaO6+ 1 745.6317 0.18 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 71.0838 265.9 19 + 495.4379 184.7 13 + 517.4179 199.4 14 + 518.4182 36.6 2 + 707.5747 40 2 + 745.6318 13745.7 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105017_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105017_CC60.txt new file mode 100644 index 00000000000..df51bab3484 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105017_CC60.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105017_CC60 +RECORD_TITLE: Trimyristin; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1050 +CH$NAME: Trimyristin +CH$NAME: 2,3-di(tetradecanoyloxy)propyl tetradecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C45H86O6 +CH$EXACT_MASS: 722.6424 +CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3 +CH$LINK: CAS 555-45-3 +CH$LINK: CHEBI 77391 +CH$LINK: LIPIDMAPS LMGL03012616 +CH$LINK: PUBCHEM CID:11148 +CH$LINK: INCHIKEY DUXYWXYOBMKGIN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10675 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 85-766 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.323 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 647.4606 +MS$FOCUSED_ION: PRECURSOR_M/Z 745.6317 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 62426 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0000110900-a7e3debccd301e97d029 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 85.0643 C5H9O+ 2 85.0648 -6.25 + 85.1014 C6H13+ 1 85.1012 3.1 + 109.1003 C8H13+ 2 109.1012 -8.41 + 127.1523 H24NaO5+ 2 127.1516 5.81 + 211.2079 C5H32NaO6+ 4 211.2091 -5.77 + 326.962 C20NaO4+ 1 326.9689 -21.01 + 478.2142 C32H30O4+ 2 478.2139 0.62 + 495.442 C31H59O4+ 3 495.4408 2.36 + 496.4442 C29H61NaO4+ 2 496.4462 -4.09 + 517.423 C31H58NaO4+ 2 517.4227 0.49 + 518.4284 C31H59NaO4+ 2 518.4306 -4.24 + 686.1666 C45H27NaO6+ 1 686.17 -4.91 + 745.632 C45H86NaO6+ 1 745.6317 0.47 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 85.0643 33 3 + 85.1014 263.2 26 + 109.1003 59.7 6 + 127.1523 51.2 5 + 211.2079 113.5 11 + 326.962 112.2 11 + 478.2142 58.4 5 + 495.442 1214.7 123 + 496.4442 128.8 13 + 517.423 1008.2 102 + 518.4284 141.8 14 + 686.1666 58.8 5 + 745.632 9795.4 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105021_02B7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105021_02B7.txt new file mode 100644 index 00000000000..516a1709f58 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105021_02B7.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105021_02B7 +RECORD_TITLE: Trimyristin; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+NH4]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1050 +CH$NAME: Trimyristin +CH$NAME: 2,3-di(tetradecanoyloxy)propyl tetradecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C45H86O6 +CH$EXACT_MASS: 722.6424 +CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3 +CH$LINK: CAS 555-45-3 +CH$LINK: CHEBI 77391 +CH$LINK: LIPIDMAPS LMGL03012616 +CH$LINK: PUBCHEM CID:11148 +CH$LINK: INCHIKEY DUXYWXYOBMKGIN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10675 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1312 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.323 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 647.4606 +MS$FOCUSED_ION: PRECURSOR_M/Z 740.6763 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 66089 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0000900000-02b58511b4a2ca64194c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0854 C5H11+ 1 71.0855 -1.96 + 83.0856 C6H11+ 1 83.0855 0.32 + 85.101 C6H13+ 1 85.1012 -2.09 + 95.0854 C7H11+ 1 95.0855 -1.1 + 97.1006 C7H13+ 1 97.1012 -5.77 + 109.1022 C8H13+ 1 109.1012 9.01 + 123.1183 C9H15+ 1 123.1168 11.56 + 124.12 CH18NO5+ 1 124.1179 16.55 + 177.109 C8H17O4+ 1 177.1121 -17.94 + 193.4083 C5H55NO4+ 2 193.4126 -22.08 + 211.2048 C14H27O+ 1 211.2056 -4.22 + 285.2419 C17H33O3+ 2 285.2424 -1.83 + 495.4417 C31H59O4+ 3 495.4408 1.82 + 496.4471 C31H60O4+ 4 496.4486 -3.04 + 497.5647 C34H73O+ 5 497.5656 -1.87 + 607.3948 C45H51O+ 5 607.3934 2.27 + 705.5055 C45H69O6+ 2 705.5089 -4.74 + 705.5782 C43H79NO6+ 1 705.5902 -16.98 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 71.0854 148 11 + 83.0856 141.2 10 + 85.101 522.6 40 + 95.0854 366 28 + 97.1006 255.8 19 + 109.1022 82.1 6 + 123.1183 148.5 11 + 124.12 85.7 6 + 177.109 217.5 16 + 193.4083 76.5 5 + 211.2048 468.2 36 + 285.2419 204 15 + 495.4417 12948.2 999 + 496.4471 1619.7 124 + 497.5647 41.5 3 + 607.3948 100.9 7 + 705.5055 30.1 2 + 705.5782 107 8 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105022_D7C8.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105022_D7C8.txt new file mode 100644 index 00000000000..a9e49e3fac5 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105022_D7C8.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105022_D7C8 +RECORD_TITLE: Trimyristin; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+NH4]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1050 +CH$NAME: Trimyristin +CH$NAME: 2,3-di(tetradecanoyloxy)propyl tetradecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C45H86O6 +CH$EXACT_MASS: 722.6424 +CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3 +CH$LINK: CAS 555-45-3 +CH$LINK: CHEBI 77391 +CH$LINK: LIPIDMAPS LMGL03012616 +CH$LINK: PUBCHEM CID:11148 +CH$LINK: INCHIKEY DUXYWXYOBMKGIN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10675 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1414 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.324 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 647.4608 +MS$FOCUSED_ION: PRECURSOR_M/Z 740.6763 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 45444 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-9300200000-e866e5e357a96e1acbec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0858 C5H11+ 1 71.0855 4.51 + 79.0552 C6H7+ 1 79.0542 12.87 + 81.0703 C6H9+ 1 81.0699 5.16 + 83.0856 C6H11+ 1 83.0855 0.93 + 84.0802 C5H10N+ 1 84.0808 -6.57 + 85.1012 C6H13+ 1 85.1012 0.84 + 95.0855 C7H11+ 1 95.0855 -0.71 + 97.0994 C7H13+ 1 97.1012 -18.8 + 109.1004 C8H13+ 1 109.1012 -7.24 + 111.1175 C8H15+ 1 111.1168 5.7 + 113.1329 C8H17+ 1 113.1325 4.01 + 123.1169 C9H15+ 1 123.1168 0.75 + 137.1321 C10H17+ 1 137.1325 -3.09 + 151.1495 C11H19+ 1 151.1481 8.94 + 177.1288 C12H17O+ 1 177.1274 7.88 + 193.1829 C13H23N+ 2 193.1825 1.99 + 211.2054 C14H27O+ 1 211.2056 -1.11 + 212.1033 C11H16O4+ 2 212.1043 -4.76 + 229.2133 C14H29O2+ 1 229.2162 -12.54 + 285.2424 C17H33O3+ 2 285.2424 -0.18 + 340.314 C25H40+ 4 340.3125 4.42 + 392.2306 C26H32O3+ 3 392.2346 -10.09 + 495.4404 C31H59O4+ 4 495.4408 -0.72 + 496.4429 C31H60O4+ 3 496.4486 -11.42 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 71.0858 1752.2 575 + 79.0552 132.3 43 + 81.0703 595.5 195 + 83.0856 608.6 199 + 84.0802 289 94 + 85.1012 965.7 317 + 95.0855 3041 999 + 97.0994 283.3 93 + 109.1004 705.4 231 + 111.1175 773.2 253 + 113.1329 35 11 + 123.1169 605 198 + 137.1321 382.3 125 + 151.1495 88.2 28 + 177.1288 60.2 19 + 193.1829 182.3 59 + 211.2054 110.7 36 + 212.1033 53.1 17 + 229.2133 147.7 48 + 285.2424 141.2 46 + 340.314 65 21 + 392.2306 23.1 7 + 495.4404 1778.6 584 + 496.4429 114 37 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105022_E2CE.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105022_E2CE.txt new file mode 100644 index 00000000000..855aeedb736 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105022_E2CE.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105022_E2CE +RECORD_TITLE: Trimyristin; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+NH4]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1050 +CH$NAME: Trimyristin +CH$NAME: 2,3-di(tetradecanoyloxy)propyl tetradecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C45H86O6 +CH$EXACT_MASS: 722.6424 +CH$SMILES: CCCCCCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C45H86O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-43(46)49-40-42(51-45(48)39-36-33-30-27-24-21-18-15-12-9-6-3)41-50-44(47)38-35-32-29-26-23-20-17-14-11-8-5-2/h42H,4-41H2,1-3H3 +CH$LINK: CAS 555-45-3 +CH$LINK: CHEBI 77391 +CH$LINK: LIPIDMAPS LMGL03012616 +CH$LINK: PUBCHEM CID:11148 +CH$LINK: INCHIKEY DUXYWXYOBMKGIN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10675 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1331 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.325 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 647.4608 +MS$FOCUSED_ION: PRECURSOR_M/Z 740.6763 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 83835 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0000900100-c747088e87036cd880e9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0854 C5H11+ 1 71.0855 -1.63 + 81.0712 C6H9+ 1 81.0699 16.17 + 85.0662 C5H9O+ 1 85.0648 16.4 + 95.0856 C7H11+ 1 95.0855 1.02 + 111.1158 C8H15+ 1 111.1168 -9.27 + 137.1332 C10H17+ 1 137.1325 4.93 + 166.1581 C11H20N+ 2 166.159 -5.38 + 211.2041 C14H27O+ 2 211.2056 -7.41 + 228.2296 C11H32O4+ 2 228.2295 0.58 + 422.3934 C31H50+ 4 422.3907 6.31 + 495.4416 C31H59O4+ 3 495.4408 1.56 + 496.4451 C31H60O4+ 4 496.4486 -7.05 + 740.6783 C45H90NO6+ 1 740.6763 2.81 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 71.0854 39 2 + 81.0712 68.3 4 + 85.0662 112.2 7 + 95.0856 173.7 11 + 111.1158 87.3 5 + 137.1332 153.8 10 + 166.1581 57.1 3 + 211.2041 155.8 10 + 228.2296 104.7 7 + 422.3934 75.9 5 + 495.4416 14792.5 999 + 496.4451 2330.6 157 + 740.6783 2813.1 189 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105116_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105116_2347.txt new file mode 100644 index 00000000000..1bca7911529 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105116_2347.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105116_2347 +RECORD_TITLE: Tripalmitin; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1051 +CH$NAME: Tripalmitin +CH$NAME: 2,3-di(hexadecanoyloxy)propyl hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C51H98O6 +CH$EXACT_MASS: 806.7363 +CH$SMILES: [H]C(COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3 +CH$LINK: CAS 555-44-2 +CH$LINK: CHEBI 77393 +CH$LINK: LIPIDMAPS LMGL03010001 +CH$LINK: PUBCHEM CID:11147 +CH$LINK: INCHIKEY PVNIQBQSYATKKL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10674 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-831 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.606 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9658 +MS$FOCUSED_ION: PRECURSOR_M/Z 829.7256 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16128 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0ufr-6100090030-c1daf35406bd6599c6d8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.086 C5H11+ 1 71.0855 6.53 + 81.0692 C6H9+ 2 81.0699 -8.53 + 82.0745 C4H11Na+ 1 82.0753 -10.12 + 83.0865 C6H11+ 1 83.0855 11.32 + 85.1021 C6H13+ 1 85.1012 10.98 + 95.0854 C7H11+ 2 95.0855 -1.34 + 96.0894 C5H13Na+ 1 96.0909 -16.37 + 111.1176 C8H15+ 1 111.1168 6.98 + 358.9543 C20NaO6+ 1 358.9587 -12.41 + 543.0833 C34H16NaO6+ 4 543.0839 -1.12 + 551.5022 C35H67O4+ 2 551.5034 -2.09 + 552.4987 C38H64O2+ 4 552.4901 15.62 + 573.4863 C35H66NaO4+ 3 573.4853 1.7 + 574.4928 C35H67NaO4+ 2 574.4932 -0.55 + 829.7243 C51H98NaO6+ 1 829.7256 -1.5 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 71.086 60.2 56 + 81.0692 317.6 300 + 82.0745 140.4 133 + 83.0865 65.8 62 + 85.1021 355.9 337 + 95.0854 495.5 469 + 96.0894 31.5 29 + 111.1176 339.4 321 + 358.9543 120.6 114 + 543.0833 34.2 32 + 551.5022 1054.5 999 + 552.4987 267.8 253 + 573.4863 493.9 467 + 574.4928 44.3 41 + 829.7243 751.1 711 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105116_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105116_9EE2.txt new file mode 100644 index 00000000000..980d01ddce3 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105116_9EE2.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105116_9EE2 +RECORD_TITLE: Tripalmitin; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1051 +CH$NAME: Tripalmitin +CH$NAME: 2,3-di(hexadecanoyloxy)propyl hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C51H98O6 +CH$EXACT_MASS: 806.7363 +CH$SMILES: [H]C(COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3 +CH$LINK: CAS 555-44-2 +CH$LINK: CHEBI 77393 +CH$LINK: LIPIDMAPS LMGL03010001 +CH$LINK: PUBCHEM CID:11147 +CH$LINK: INCHIKEY PVNIQBQSYATKKL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10674 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 551-832 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.634 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9655 +MS$FOCUSED_ION: PRECURSOR_M/Z 829.7256 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 35602 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004i-0000000090-4978ee422916de2d7cf4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 551.5066 C35H67O4+ 4 551.5034 5.79 + 573.4843 C35H66NaO4+ 2 573.4853 -1.73 + 574.4869 C35H67NaO4+ 3 574.4932 -10.83 + 829.7245 C51H98NaO6+ 1 829.7256 -1.23 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 551.5066 33.1 4 + 573.4843 31 4 + 574.4869 151.5 20 + 829.7245 7447.8 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105116_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105116_CC60.txt new file mode 100644 index 00000000000..7a162bfe21b --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105116_CC60.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105116_CC60 +RECORD_TITLE: Tripalmitin; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1051 +CH$NAME: Tripalmitin +CH$NAME: 2,3-di(hexadecanoyloxy)propyl hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C51H98O6 +CH$EXACT_MASS: 806.7363 +CH$SMILES: [H]C(COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3 +CH$LINK: CAS 555-44-2 +CH$LINK: CHEBI 77393 +CH$LINK: LIPIDMAPS LMGL03010001 +CH$LINK: PUBCHEM CID:11147 +CH$LINK: INCHIKEY PVNIQBQSYATKKL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10674 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 97-833 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.608 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9654 +MS$FOCUSED_ION: PRECURSOR_M/Z 829.7256 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32985 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004i-0000010090-2d230a3ef399b0d3dc98 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.1018 C7H13+ 1 97.1012 6.22 + 107.9668 CO6+ 1 107.9689 -19.79 + 267.9989 C12H5NaO6+ 3 267.9978 4.13 + 551.5 C33H68NaO4+ 2 551.501 -1.76 + 552.5036 C33H69NaO4+ 3 552.5088 -9.5 + 573.4852 C35H66NaO4+ 2 573.4853 -0.25 + 829.7258 C51H98NaO6+ 1 829.7256 0.33 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 97.1018 226.6 40 + 107.9668 70.6 12 + 267.9989 168 29 + 551.5 65.3 11 + 552.5036 49.8 8 + 573.4852 680.2 121 + 829.7258 5604.9 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105122_02B7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105122_02B7.txt new file mode 100644 index 00000000000..eb343d126ba --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105122_02B7.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105122_02B7 +RECORD_TITLE: Tripalmitin; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+NH4]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1051 +CH$NAME: Tripalmitin +CH$NAME: 2,3-di(hexadecanoyloxy)propyl hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C51H98O6 +CH$EXACT_MASS: 806.7363 +CH$SMILES: [H]C(COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3 +CH$LINK: CAS 555-44-2 +CH$LINK: CHEBI 77393 +CH$LINK: LIPIDMAPS LMGL03010001 +CH$LINK: PUBCHEM CID:11147 +CH$LINK: INCHIKEY PVNIQBQSYATKKL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10674 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-617 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.635 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9652 +MS$FOCUSED_ION: PRECURSOR_M/Z 824.7702 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36403 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0udi-0000090000-3cc51e8129dff2cb4ea4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0848 C5H11+ 1 71.0855 -9.94 + 81.0698 C6H9+ 1 81.0699 -0.79 + 83.0855 C6H11+ 1 83.0855 -0.57 + 95.0855 C7H11+ 1 95.0855 -0.68 + 97.1017 C7H13+ 1 97.1012 5.48 + 109.0995 C8H13+ 1 109.1012 -15.22 + 111.116 C8H15+ 1 111.1168 -7.82 + 123.1126 CH17NO5+ 1 123.1101 20.18 + 239.2335 C8H33NO6+ 2 239.2302 13.77 + 256.2647 C16H34NO+ 3 256.2635 4.55 + 551.504 C35H67O4+ 4 551.5034 1.18 + 552.507 C35H68O4+ 4 552.5112 -7.64 + 562.0468 C38H10O6+ 4 562.0472 -0.65 + 581.2934 C40H39NO3+ 5 581.2924 1.61 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 71.0848 135.1 19 + 81.0698 50 7 + 83.0855 117.1 16 + 95.0855 50.9 7 + 97.1017 336.6 47 + 109.0995 112.6 15 + 111.116 236.6 33 + 123.1126 55.7 7 + 239.2335 240.7 33 + 256.2647 48 6 + 551.504 7100.6 999 + 552.507 1142.3 160 + 562.0468 68.9 9 + 581.2934 24.5 3 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105122_D7C8.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105122_D7C8.txt new file mode 100644 index 00000000000..1f2f2f628e8 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105122_D7C8.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105122_D7C8 +RECORD_TITLE: Tripalmitin; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+NH4]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1051 +CH$NAME: Tripalmitin +CH$NAME: 2,3-di(hexadecanoyloxy)propyl hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C51H98O6 +CH$EXACT_MASS: 806.7363 +CH$SMILES: [H]C(COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3 +CH$LINK: CAS 555-44-2 +CH$LINK: CHEBI 77393 +CH$LINK: LIPIDMAPS LMGL03010001 +CH$LINK: PUBCHEM CID:11147 +CH$LINK: INCHIKEY PVNIQBQSYATKKL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10674 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-990 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.719 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9651 +MS$FOCUSED_ION: PRECURSOR_M/Z 824.7702 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24357 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0uej-9310040000-79d751677ab75e00946f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0646 C4H8N+ 1 70.0651 -6.97 + 71.0858 C5H11+ 1 71.0855 3.7 + 81.07 C6H9+ 1 81.0699 1.25 + 83.0858 C6H11+ 1 83.0855 2.88 + 83.1084 C3H15O2+ 1 83.1067 20.51 + 85.1009 C6H13+ 1 85.1012 -3.72 + 95.0864 C7H11+ 1 95.0855 8.97 + 109.1008 C8H13+ 1 109.1012 -3.72 + 109.2225 H31NO4+ 1 109.2248 -20.77 + 123.1176 C9H15+ 1 123.1168 5.9 + 137.1309 C10H17+ 1 137.1325 -11.44 + 193.1926 C14H25+ 2 193.1951 -13.08 + 239.2405 C9H35O6+ 3 239.2428 -9.5 + 240.2328 C15H30NO+ 3 240.2322 2.67 + 313.2701 C19H37O3+ 2 313.2737 -11.47 + 551.5044 C35H67O4+ 4 551.5034 1.9 + 552.506 C35H68O4+ 4 552.5112 -9.42 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 70.0646 149.9 118 + 71.0858 163.5 129 + 81.07 659.6 522 + 83.0858 406 321 + 83.1084 25.5 20 + 85.1009 648.6 513 + 95.0864 968 766 + 109.1008 566.8 449 + 109.2225 42.1 33 + 123.1176 438.2 347 + 137.1309 141.4 112 + 193.1926 69.5 55 + 239.2405 270.4 214 + 240.2328 96.7 76 + 313.2701 285.1 225 + 551.5044 1261 999 + 552.506 410.6 325 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105122_E2CE.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105122_E2CE.txt new file mode 100644 index 00000000000..ed93e8c87b2 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105122_E2CE.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105122_E2CE +RECORD_TITLE: Tripalmitin; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+NH4]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1051 +CH$NAME: Tripalmitin +CH$NAME: 2,3-di(hexadecanoyloxy)propyl hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C51H98O6 +CH$EXACT_MASS: 806.7363 +CH$SMILES: [H]C(COC(=O)CCCCCCCCCCCCCCC)(COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C51H98O6/c1-4-7-10-13-16-19-22-25-28-31-34-37-40-43-49(52)55-46-48(57-51(54)45-42-39-36-33-30-27-24-21-18-15-12-9-6-3)47-56-50(53)44-41-38-35-32-29-26-23-20-17-14-11-8-5-2/h48H,4-47H2,1-3H3 +CH$LINK: CAS 555-44-2 +CH$LINK: CHEBI 77393 +CH$LINK: LIPIDMAPS LMGL03010001 +CH$LINK: PUBCHEM CID:11147 +CH$LINK: INCHIKEY PVNIQBQSYATKKL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10674 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 537-826 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.719 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9649 +MS$FOCUSED_ION: PRECURSOR_M/Z 824.7702 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 29818 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0udi-0000090010-d0ae5bee0f66092e938a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 537.4931 C37H63NO+ 4 537.4904 5.02 + 551.5025 C35H67O4+ 4 551.5034 -1.66 + 552.5083 C35H68O4+ 4 552.5112 -5.29 + 824.7735 C51H102NO6+ 1 824.7702 4.06 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 537.4931 28.9 5 + 551.5025 5652.5 999 + 552.5083 758.3 134 + 824.7735 1043.7 184 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105226_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105226_9C9C.txt new file mode 100644 index 00000000000..779fc9fab09 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105226_9C9C.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105226_9C9C +RECORD_TITLE: Margaric acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1052 +CH$NAME: Margaric acid +CH$NAME: heptadecanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C17H34O2 +CH$EXACT_MASS: 270.2559 +CH$SMILES: CCCCCCCCCCCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19) +CH$LINK: CAS 506-12-7 +CH$LINK: CHEBI 32365 +CH$LINK: LIPIDMAPS LMFA01010017 +CH$LINK: PUBCHEM CID:10465 +CH$LINK: INCHIKEY KEMQGTRYUADPNZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10033 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-1640 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.146 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 269.2492 +MS$FOCUSED_ION: PRECURSOR_M/Z 269.2486 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7496 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-9100000000-821c86666a6a642f3104 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0344 C5H5O- 1 81.0346 -2.31 + 121.1205 C6H17O2- 1 121.1234 -23.8 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 81.0344 176.6 999 + 121.1205 36 203 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105226_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105226_9CB7.txt new file mode 100644 index 00000000000..e7997131122 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105226_9CB7.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105226_9CB7 +RECORD_TITLE: Margaric acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1052 +CH$NAME: Margaric acid +CH$NAME: heptadecanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C17H34O2 +CH$EXACT_MASS: 270.2559 +CH$SMILES: CCCCCCCCCCCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19) +CH$LINK: CAS 506-12-7 +CH$LINK: CHEBI 32365 +CH$LINK: LIPIDMAPS LMFA01010017 +CH$LINK: PUBCHEM CID:10465 +CH$LINK: INCHIKEY KEMQGTRYUADPNZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10033 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1657 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.147 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 269.2495 +MS$FOCUSED_ION: PRECURSOR_M/Z 269.2486 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 284600 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014i-0090000000-a525caa60e66e86b24fc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.1446 C6H19O- 1 107.1441 3.92 + 108.1543 C6H20O- 1 108.152 21.79 + 110.2244 C4H30O2- 1 110.2251 -6.47 + 269.2489 C17H33O2- 1 269.2486 1.28 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 107.1446 67 1 + 108.1543 59.2 1 + 110.2244 63.4 1 + 269.2489 47432.2 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105226_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105226_B8BB.txt new file mode 100644 index 00000000000..93335768f94 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105226_B8BB.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105226_B8BB +RECORD_TITLE: Margaric acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1052 +CH$NAME: Margaric acid +CH$NAME: heptadecanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C17H34O2 +CH$EXACT_MASS: 270.2559 +CH$SMILES: CCCCCCCCCCCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19) +CH$LINK: CAS 506-12-7 +CH$LINK: CHEBI 32365 +CH$LINK: LIPIDMAPS LMFA01010017 +CH$LINK: PUBCHEM CID:10465 +CH$LINK: INCHIKEY KEMQGTRYUADPNZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10033 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 85-1653 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 269.2502 +MS$FOCUSED_ION: PRECURSOR_M/Z 269.2486 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 41347 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014i-0090000000-8990043bbf1d26dbcb0f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 210.0059 C16H2O- 1 210.0111 -24.72 + 223.2015 C15H27O- 1 223.2067 -23.3 + 251.2353 C17H31O- 1 251.238 -10.77 + 269.2492 C17H33O2- 1 269.2486 2.06 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 210.0059 32.4 5 + 223.2015 64.6 10 + 251.2353 153.3 23 + 269.2492 6412.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105257_5CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105257_5CB7.txt new file mode 100644 index 00000000000..7b6bb7f1190 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105257_5CB7.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105257_5CB7 +RECORD_TITLE: Margaric acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-CH3]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1052 +CH$NAME: Margaric acid +CH$NAME: heptadecanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C17H34O2 +CH$EXACT_MASS: 270.2559 +CH$SMILES: CCCCCCCCCCCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19) +CH$LINK: CAS 506-12-7 +CH$LINK: CHEBI 32365 +CH$LINK: LIPIDMAPS LMFA01010017 +CH$LINK: PUBCHEM CID:10465 +CH$LINK: INCHIKEY KEMQGTRYUADPNZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10033 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 85-1604 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.361 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.233 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-CH3]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8342 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0udi-0900000000-b64af58f91ed929b9115 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 150.1995 C9H26O- 1 150.1989 3.65 + 198.1595 C12H22O2- 1 198.1625 -15.44 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 150.1995 44.5 999 + 198.1595 19 426 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105258_4D57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105258_4D57.txt new file mode 100644 index 00000000000..b89184571d9 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105258_4D57.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105258_4D57 +RECORD_TITLE: Margaric acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-CH3]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1052 +CH$NAME: Margaric acid +CH$NAME: heptadecanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C17H34O2 +CH$EXACT_MASS: 270.2559 +CH$SMILES: CCCCCCCCCCCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19) +CH$LINK: CAS 506-12-7 +CH$LINK: CHEBI 32365 +CH$LINK: LIPIDMAPS LMFA01010017 +CH$LINK: PUBCHEM CID:10465 +CH$LINK: INCHIKEY KEMQGTRYUADPNZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10033 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 169-1572 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.359 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.233 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-CH3]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11954 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0090000000-5a5a22ed93c7634f7f03 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 255.2332 C16H31O2- 1 255.233 0.83 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 255.2332 1501.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105258_63A5.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105258_63A5.txt new file mode 100644 index 00000000000..afe20565d6c --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105258_63A5.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105258_63A5 +RECORD_TITLE: Margaric acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-CH3]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1052 +CH$NAME: Margaric acid +CH$NAME: heptadecanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C17H34O2 +CH$EXACT_MASS: 270.2559 +CH$SMILES: CCCCCCCCCCCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19) +CH$LINK: CAS 506-12-7 +CH$LINK: CHEBI 32365 +CH$LINK: LIPIDMAPS LMFA01010017 +CH$LINK: PUBCHEM CID:10465 +CH$LINK: INCHIKEY KEMQGTRYUADPNZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10033 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1693 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.381 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.233 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-CH3]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6251 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0090000000-096a68af733a94c4909b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 255.2319 C16H31O2- 1 255.233 -4.12 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 255.2319 174.8 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105306_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105306_EF88.txt new file mode 100644 index 00000000000..da07e1f4569 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105306_EF88.txt @@ -0,0 +1,304 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105306_EF88 +RECORD_TITLE: Cortisol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1053 +CH$NAME: Cortisol +CH$NAME: Hydrocortisone +CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O5 +CH$EXACT_MASS: 362.2093 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O +CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 50-23-7 +CH$LINK: CHEBI 17650 +CH$LINK: KEGG C00735 +CH$LINK: LIPIDMAPS LMST02030001 +CH$LINK: PUBCHEM CID:5754 +CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: CHEMSPIDER 5551 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1400 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 363.2177 +MS$FOCUSED_ION: PRECURSOR_M/Z 363.2166 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 120074 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0ab9-1941000000-ee80235370ffd00a9702 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 1 77.0386 0.05 + 78.0477 C6H6+ 1 78.0464 16.44 + 79.0552 C6H7+ 1 79.0542 12.07 + 81.0714 C6H9+ 1 81.0699 18.38 + 83.0485 C5H7O+ 1 83.0491 -7.65 + 91.0528 C7H7+ 1 91.0542 -15.47 + 93.0706 C7H9+ 1 93.0699 7.91 + 95.0495 C6H7O+ 1 95.0491 3.46 + 95.0847 C7H11+ 1 95.0855 -8.9 + 97.0646 C6H9O+ 1 97.0648 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155.0834 C12H11+ 1 155.0855 -13.51 + 157.1017 C12H13+ 1 157.1012 3.03 + 159.116 C12H15+ 1 159.1168 -5.33 + 161.1286 C12H17+ 1 161.1325 -24.25 + 163.1112 C11H15O+ 1 163.1117 -3.13 + 165.1266 C11H17O+ 1 165.1274 -4.63 + 169.1016 C13H13+ 1 169.1012 2.49 + 171.1158 C13H15+ 1 171.1168 -5.89 + 172.1274 C13H16+ 2 172.1247 16.14 + 173.0942 C12H13O+ 1 173.0961 -11.18 + 173.1355 C6H21O5+ 2 173.1384 -16.72 + 175.0724 C11H11O2+ 1 175.0754 -16.97 + 175.1081 C12H15O+ 1 175.1117 -20.56 + 178.079 C14H10+ 1 178.0777 7.09 + 179.1081 C11H15O2+ 1 179.1067 8.26 + 180.093 C14H12+ 1 180.0934 -2.06 + 181.1 C14H13+ 1 181.1012 -6.5 + 183.1179 C14H15+ 1 183.1168 5.97 + 185.0954 C13H13O+ 1 185.0961 -3.97 + 185.1337 C14H17+ 1 185.1325 6.71 + 187.1122 C13H15O+ 1 187.1117 2.22 + 187.1481 C14H19+ 1 187.1481 -0.22 + 188.1547 C14H20+ 1 188.156 -6.73 + 189.1246 C13H17O+ 1 189.1274 -14.53 + 195.118 C15H15+ 2 195.1168 6.2 + 196.1252 C15H16+ 1 196.1247 2.72 + 197.0952 C14H13O+ 1 197.0961 -4.43 + 197.1317 C15H17+ 1 197.1325 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C21H19O2+ 1 303.138 7.94 + 309.1838 C21H25O2+ 1 309.1849 -3.73 + 310.1865 C21H26O2+ 1 310.1927 -20.1 + 315.1942 C20H27O3+ 1 315.1955 -3.98 + 327.1972 C21H27O3+ 1 327.1955 5.15 + 345.2042 C21H29O4+ 1 345.206 -5.36 + 363.2144 C21H31O5+ 1 363.2166 -6.15 +PK$NUM_PEAK: 127 +PK$PEAK: m/z int. rel.int. + 77.0386 269.5 82 + 78.0477 256.5 78 + 79.0552 457.5 139 + 81.0714 205.4 62 + 83.0485 111.7 34 + 91.0528 166.5 50 + 93.0706 484.1 147 + 95.0495 207.1 63 + 95.0847 188.5 57 + 97.0646 1093.2 333 + 99.0451 349.5 106 + 105.0687 799.3 243 + 107.0495 205.9 62 + 107.0846 744.8 226 + 109.0637 465.3 141 + 116.0613 59 17 + 117.068 321.7 98 + 119.0866 540.9 164 + 121.065 3278.8 999 + 122.0747 44.9 13 + 123.0799 511.1 155 + 129.0695 195.7 59 + 130.077 91 27 + 131.0857 216.1 65 + 133.0637 225.2 68 + 133.1001 525.8 160 + 135.0799 578.1 176 + 135.1158 77 23 + 135.1765 33 10 + 137.0594 160.1 48 + 139.0744 187.6 57 + 141.0682 262.7 80 + 143.0848 420.6 128 + 145.0645 353.4 107 + 145.1013 496.2 151 + 147.0806 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227.3 69 + 235.1455 96.1 29 + 237.128 225.3 68 + 239.1424 244 74 + 239.1798 206 62 + 241.1566 719.2 219 + 244.1775 56.8 17 + 247.1093 76.9 23 + 248.1557 106 32 + 249.1637 321.4 97 + 251.145 437.4 133 + 251.1775 132 40 + 253.1239 24.3 7 + 253.1585 127.7 38 + 255.1697 81 24 + 257.152 178.4 54 + 263.1446 72 21 + 265.1601 158.2 48 + 267.1335 64.2 19 + 267.1743 860.6 262 + 268.1862 253.7 77 + 269.1494 42.7 12 + 269.1891 307.1 93 + 271.2012 87.6 26 + 279.1753 90.9 27 + 281.19 169.7 51 + 283.1609 46.2 14 + 285.1868 203.4 61 + 287.1585 46.7 14 + 287.195 131.3 40 + 291.1767 468.2 142 + 294.1574 73 22 + 297.1906 121.4 36 + 299.2007 145.6 44 + 303.1404 110.6 33 + 309.1838 853.7 260 + 310.1865 136.7 41 + 315.1942 103 31 + 327.1972 530.9 161 + 345.2042 51.4 15 + 363.2144 961.4 292 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105306_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105306_F638.txt new file mode 100644 index 00000000000..e15b39e977d --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105306_F638.txt @@ -0,0 +1,268 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105306_F638 +RECORD_TITLE: Cortisol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1053 +CH$NAME: Cortisol +CH$NAME: Hydrocortisone +CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O5 +CH$EXACT_MASS: 362.2093 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O +CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 50-23-7 +CH$LINK: CHEBI 17650 +CH$LINK: KEGG C00735 +CH$LINK: LIPIDMAPS LMST02030001 +CH$LINK: PUBCHEM CID:5754 +CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: CHEMSPIDER 5551 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-474 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 363.2179 +MS$FOCUSED_ION: PRECURSOR_M/Z 363.2166 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 120744 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-1669000000-55fa95acb6a3c3747010 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0374 C6H5+ 1 77.0386 -14.68 + 79.0547 C6H7+ 1 79.0542 6.49 + 83.0474 C5H7O+ 1 83.0491 -20.95 + 95.0845 C7H11+ 1 95.0855 -10.96 + 97.0648 C6H9O+ 1 97.0648 0.3 + 99.0438 C5H7O2+ 1 99.0441 -2.39 + 105.0676 C8H9+ 1 105.0699 -21.46 + 107.0474 C7H7O+ 1 107.0491 -16.24 + 109.0638 C7H9O+ 1 109.0648 -9.24 + 119.0847 C9H11+ 1 119.0855 -7.24 + 121.0646 C8H9O+ 1 121.0648 -1.49 + 123.0785 C8H11O+ 1 123.0804 -15.53 + 131.0861 C10H11+ 1 131.0855 4.17 + 133.1026 C10H13+ 1 133.1012 10.99 + 135.0806 C9H11O+ 1 135.0804 0.93 + 135.1159 C10H15+ 1 135.1168 -7.14 + 137.0954 C9H13O+ 1 137.0961 -4.77 + 143.087 C11H11+ 1 143.0855 10.2 + 145.0664 C10H9O+ 1 145.0648 10.89 + 145.1017 C11H13+ 1 145.1012 3.62 + 147.0812 C10H11O+ 1 147.0804 5.13 + 147.1143 C11H15+ 1 147.1168 -17.34 + 151.0767 C9H11O2+ 1 151.0754 8.96 + 155.0863 C12H11+ 1 155.0855 5 + 157.0999 C12H13+ 1 157.1012 -8.19 + 159.0767 C11H11O+ 1 159.0804 -23.5 + 159.1157 C12H15+ 1 159.1168 -6.97 + 161.0982 C11H13O+ 1 161.0961 12.96 + 161.1309 C12H17+ 1 161.1325 -9.63 + 163.1124 C11H15O+ 1 163.1117 4.04 + 169.1007 C13H13+ 1 169.1012 -3.03 + 171.1157 C13H15+ 1 171.1168 -6.43 + 173.0955 C12H13O+ 1 173.0961 -3.3 + 173.1335 C13H17+ 1 173.1325 5.76 + 175.1127 C12H15O+ 1 175.1117 5.73 + 177.1303 C12H17O+ 1 177.1274 16.54 + 179.0822 C14H11+ 1 179.0855 -18.77 + 183.1167 C14H15+ 1 183.1168 -0.9 + 185.1374 C7H21O5+ 1 185.1384 -4.96 + 187.1106 C13H15O+ 1 187.1117 -5.97 + 187.1476 C14H19+ 1 187.1481 -2.99 + 193.1002 C15H13+ 1 193.1012 -5.23 + 195.1166 C15H15+ 1 195.1168 -1.35 + 197.0928 C14H13O+ 1 197.0961 -16.95 + 197.1299 C15H17+ 1 197.1325 -12.97 + 199.1072 C14H15O+ 1 199.1117 -22.62 + 200.1513 C15H20+ 1 200.156 -23.48 + 201.1278 C14H17O+ 1 201.1274 2.22 + 201.1623 C15H21+ 1 201.1638 -7.44 + 202.1303 C14H18O+ 1 202.1352 -24.25 + 207.1376 C13H19O2+ 1 207.138 -1.64 + 209.1296 C16H17+ 1 209.1325 -13.61 + 211.1514 C9H23O5+ 2 211.154 -12.47 + 213.1241 C15H17O+ 1 213.1274 -15.3 + 213.1649 C16H21+ 2 213.1638 5.29 + 215.1413 C15H19O+ 1 215.143 -8.14 + 221.0976 C16H13O+ 1 221.0961 6.79 + 221.128 C17H17+ 1 221.1325 -20.42 + 223.1073 C16H15O+ 1 223.1117 -19.87 + 224.1162 C16H16O+ 1 224.1196 -15.04 + 225.1236 C16H17O+ 1 225.1274 -16.96 + 225.1641 C17H21+ 2 225.1638 1.44 + 227.1404 C16H19O+ 1 227.143 -11.58 + 229.1549 C16H21O+ 1 229.1587 -16.76 + 231.1018 C14H15O3+ 1 231.1016 0.86 + 231.1378 C15H19O2+ 1 231.138 -0.8 + 236.1216 C17H16O+ 1 236.1196 8.68 + 237.1244 C17H17O+ 1 237.1274 -12.8 + 237.1633 C18H21+ 1 237.1638 -2.22 + 238.1376 C17H18O+ 1 238.1352 10.17 + 239.1448 C17H19O+ 1 239.143 7.51 + 239.1764 C18H23+ 1 239.1794 -12.46 + 241.1605 C17H21O+ 1 241.1587 7.41 + 243.1366 C16H19O2+ 1 243.138 -5.45 + 247.145 C19H19+ 1 247.1481 -12.57 + 250.1704 C19H22+ 1 250.1716 -4.82 + 251.1383 C18H19O+ 1 251.143 -19.01 + 251.1774 C19H23+ 1 251.1794 -8.24 + 252.1462 C18H20O+ 1 252.1509 -18.51 + 253.1577 C18H21O+ 1 253.1587 -3.84 + 253.1916 C19H25+ 1 253.1951 -13.84 + 255.1761 C18H23O+ 1 255.1743 6.89 + 263.1434 C19H19O+ 1 263.143 1.43 + 264.1478 C19H20O+ 1 264.1509 -11.55 + 267.1746 C19H23O+ 1 267.1743 1.14 + 268.1789 C19H24O+ 1 268.1822 -12.25 + 269.1905 C19H25O+ 1 269.19 2.03 + 270.1937 C19H26O+ 1 270.1978 -15.4 + 271.1704 C18H23O2+ 1 271.1693 4.14 + 273.1618 C21H21+ 1 273.1638 -7.23 + 278.1604 C20H22O+ 1 278.1665 -22.13 + 279.1731 C20H23O+ 1 279.1743 -4.36 + 281.1909 C20H25O+ 1 281.19 3.21 + 285.1428 C18H21O3+ 1 285.1485 -19.96 + 285.1888 C19H25O2+ 1 285.1849 13.58 + 286.1902 C19H26O2+ 1 286.1927 -8.96 + 287.1994 C19H27O2+ 1 287.2006 -3.92 + 291.1739 C21H23O+ 1 291.1743 -1.45 + 297.1837 C20H25O2+ 1 297.1849 -3.94 + 298.1829 C16H26O5+ 1 298.1775 18.1 + 299.1612 C19H23O3+ 1 299.1642 -9.95 + 299.1959 C20H27O2+ 1 299.2006 -15.66 + 309.185 C21H25O2+ 1 309.1849 0.29 + 310.1835 C17H26O5+ 1 310.1775 19.4 + 315.1949 C20H27O3+ 1 315.1955 -1.71 + 327.1937 C21H27O3+ 1 327.1955 -5.38 + 345.2049 C21H29O4+ 1 345.206 -3.34 + 346.2061 C21H30O4+ 1 346.2139 -22.29 + 363.2167 C21H31O5+ 1 363.2166 0.2 +PK$NUM_PEAK: 109 +PK$PEAK: m/z int. rel.int. + 77.0374 99.6 11 + 79.0547 168.6 18 + 83.0474 239 26 + 95.0845 162.8 18 + 97.0648 925.2 103 + 99.0438 229.8 25 + 105.0676 143 16 + 107.0474 149 16 + 109.0638 132.9 14 + 119.0847 82.9 9 + 121.0646 2789.6 312 + 123.0785 585.9 65 + 131.0861 100.1 11 + 133.1026 206.3 23 + 135.0806 82.8 9 + 135.1159 48.3 5 + 137.0954 96.1 10 + 143.087 515.8 57 + 145.0664 147.4 16 + 145.1017 147.2 16 + 147.0812 103.4 11 + 147.1143 375.3 41 + 151.0767 68.4 7 + 155.0863 68.8 7 + 157.0999 116.2 13 + 159.0767 52.2 5 + 159.1157 190 21 + 161.0982 232.1 25 + 161.1309 161.7 18 + 163.1124 147 16 + 169.1007 90.3 10 + 171.1157 56.9 6 + 173.0955 297.1 33 + 173.1335 347.7 38 + 175.1127 252.1 28 + 177.1303 127.4 14 + 179.0822 101.2 11 + 183.1167 317.2 35 + 185.1374 254.6 28 + 187.1106 534.2 59 + 187.1476 72 8 + 193.1002 41 4 + 195.1166 169.7 18 + 197.0928 91.4 10 + 197.1299 59.2 6 + 199.1072 95.2 10 + 200.1513 85.2 9 + 201.1278 78.5 8 + 201.1623 36.5 4 + 202.1303 93.3 10 + 207.1376 92.2 10 + 209.1296 335.6 37 + 211.1514 115.8 12 + 213.1241 311.7 34 + 213.1649 109.3 12 + 215.1413 165.9 18 + 221.0976 150.2 16 + 221.128 109.2 12 + 223.1073 101 11 + 224.1162 227.1 25 + 225.1236 62 6 + 225.1641 149.5 16 + 227.1404 98 10 + 229.1549 41 4 + 231.1018 89.4 10 + 231.1378 79 8 + 236.1216 72.2 8 + 237.1244 123.3 13 + 237.1633 127.9 14 + 238.1376 99.2 11 + 239.1448 204 22 + 239.1764 190.9 21 + 241.1605 124.6 13 + 243.1366 122.4 13 + 247.145 179 20 + 250.1704 84.9 9 + 251.1383 178.8 20 + 251.1774 98.5 11 + 252.1462 96 10 + 253.1577 241.2 26 + 253.1916 157.9 17 + 255.1761 259.9 29 + 263.1434 118 13 + 264.1478 108.8 12 + 267.1746 966.1 108 + 268.1789 196.3 21 + 269.1905 517.7 57 + 270.1937 65 7 + 271.1704 206.3 23 + 273.1618 203 22 + 278.1604 177.4 19 + 279.1731 139.2 15 + 281.1909 216.6 24 + 285.1428 83 9 + 285.1888 329.9 36 + 286.1902 165.6 18 + 287.1994 304.4 34 + 291.1739 354 39 + 297.1837 493.3 55 + 298.1829 50 5 + 299.1612 114.6 12 + 299.1959 172.1 19 + 309.185 1471.7 164 + 310.1835 252.3 28 + 315.1949 194.2 21 + 327.1937 1231.3 137 + 345.2049 1151.1 128 + 346.2061 34.9 3 + 363.2167 8927.3 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105306_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105306_FB57.txt new file mode 100644 index 00000000000..03188a2adab --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105306_FB57.txt @@ -0,0 +1,250 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105306_FB57 +RECORD_TITLE: Cortisol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1053 +CH$NAME: Cortisol +CH$NAME: Hydrocortisone +CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O5 +CH$EXACT_MASS: 362.2093 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O +CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 50-23-7 +CH$LINK: CHEBI 17650 +CH$LINK: KEGG C00735 +CH$LINK: LIPIDMAPS LMST02030001 +CH$LINK: PUBCHEM CID:5754 +CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: CHEMSPIDER 5551 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1143 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.181 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 363.2175 +MS$FOCUSED_ION: PRECURSOR_M/Z 363.2166 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 112236 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-05gi-2910000000-40a7139f0a588b9ad822 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0386 C6H5+ 1 77.0386 0.01 + 79.0536 C6H7+ 1 79.0542 -7.63 + 81.0692 C6H9+ 1 81.0699 -7.82 + 83.0494 C5H7O+ 1 83.0491 2.59 + 91.0536 C7H7+ 1 91.0542 -6.93 + 93.0691 C7H9+ 1 93.0699 -8.47 + 94.0619 C3H10O3+ 1 94.0624 -5.5 + 95.0833 C7H11+ 1 95.0855 -23.15 + 97.0642 C6H9O+ 1 97.0648 -6.18 + 105.0695 C8H9+ 1 105.0699 -3.43 + 106.0759 C8H10+ 1 106.0777 -16.74 + 107.0468 C7H7O+ 1 107.0491 -21.75 + 107.0841 C8H11+ 1 107.0855 -13.26 + 109.0662 C7H9O+ 1 109.0648 12.97 + 111.081 C7H11O+ 1 111.0804 4.71 + 115.0527 C9H7+ 1 115.0542 -13.62 + 117.0683 C9H9+ 1 117.0699 -13.39 + 118.0779 C9H10+ 1 118.0777 1.41 + 119.0853 C9H11+ 1 119.0855 -2.06 + 121.0648 C8H9O+ 1 121.0648 0.07 + 123.0789 C8H11O+ 1 123.0804 -12.27 + 127.0536 C10H7+ 1 127.0542 -5.19 + 128.0597 C10H8+ 1 128.0621 -18.44 + 129.0693 C10H9+ 1 129.0699 -4.76 + 130.0778 C10H10+ 1 130.0777 1.04 + 131.0466 C9H7O+ 1 131.0491 -19.06 + 131.0837 C10H11+ 1 131.0855 -13.65 + 133.102 C10H13+ 1 133.1012 5.82 + 135.0428 C8H7O2+ 1 135.0441 -9.47 + 135.0811 C9H11O+ 1 135.0804 4.97 + 137.0947 C9H13O+ 1 137.0961 -10.31 + 141.0683 C11H9+ 1 141.0699 -11 + 143.0862 C11H11+ 1 143.0855 4.42 + 145.0998 C11H13+ 1 145.1012 -9.34 + 146.0727 C10H10O+ 1 146.0726 0.73 + 146.1074 C11H14+ 1 146.109 -10.99 + 147.0798 C10H11O+ 1 147.0804 -4.05 + 147.117 C11H15+ 1 147.1168 0.87 + 149.0947 C10H13O+ 1 149.0961 -9.38 + 151.074 C9H11O2+ 1 151.0754 -8.82 + 153.0713 C12H9+ 1 153.0699 9.14 + 155.0843 C12H11+ 1 155.0855 -7.68 + 157.1006 C12H13+ 1 157.1012 -3.58 + 158.1057 C12H14+ 1 158.109 -20.94 + 159.0803 C11H11O+ 1 159.0804 -0.72 + 159.1165 C12H15+ 1 159.1168 -2.1 + 161.1311 C12H17+ 1 161.1325 -8.36 + 163.1107 C11H15O+ 1 163.1117 -6.37 + 164.063 C13H8+ 1 164.0621 5.6 + 165.0935 C10H13O2+ 1 165.091 15.31 + 166.079 C13H10+ 1 166.0777 7.52 + 167.0854 C13H11+ 1 167.0855 -0.51 + 169.0992 C13H13+ 1 169.1012 -11.77 + 170.1086 C13H14+ 1 170.109 -2.19 + 171.1152 C13H15+ 1 171.1168 -9.78 + 173.0938 C12H13O+ 1 173.0961 -13.04 + 174.1051 C12H14O+ 1 174.1039 6.79 + 175.1103 C12H15O+ 1 175.1117 -8.16 + 180.0918 C14H12+ 1 180.0934 -8.53 + 181.1005 C14H13+ 1 181.1012 -3.94 + 182.1086 C14H14+ 1 182.109 -2.14 + 183.1146 C14H15+ 1 183.1168 -12.25 + 184.1225 C14H16+ 1 184.1247 -11.63 + 187.1106 C13H15O+ 1 187.1117 -6.17 + 189.0655 C15H9+ 1 189.0699 -23.01 + 189.1266 C13H17O+ 1 189.1274 -3.98 + 191.0824 C15H11+ 1 191.0855 -16.38 + 192.0943 C15H12+ 1 192.0934 5.17 + 195.1187 C15H15+ 2 195.1168 9.66 + 197.1301 C15H17+ 1 197.1325 -11.88 + 198.1038 C14H14O+ 1 198.1039 -0.72 + 199.1523 C8H23O5+ 2 199.154 -8.34 + 205.1024 C16H13+ 2 205.1012 5.83 + 207.0766 C15H11O+ 1 207.0804 -18.48 + 211.1076 C15H15O+ 1 211.1117 -19.49 + 211.1448 C16H19+ 1 211.1481 -15.54 + 212.1164 C15H16O+ 1 212.1196 -14.98 + 213.1276 C15H17O+ 1 213.1274 0.96 + 213.1596 C16H21+ 1 213.1638 -19.53 + 222.0884 C12H14O4+ 1 222.0887 -1.15 + 223.1068 C16H15O+ 1 223.1117 -22.01 + 225.126 C16H17O+ 1 225.1274 -6.23 + 227.1426 C16H19O+ 1 227.143 -2.15 + 231.1373 C15H19O2+ 1 231.138 -2.75 + 232.1244 C18H16+ 1 232.1247 -0.91 + 233.1323 C18H17+ 1 233.1325 -0.86 + 234.1026 C17H14O+ 1 234.1039 -5.71 + 234.1432 C18H18+ 2 234.1403 12.44 + 235.109 C17H15O+ 1 235.1117 -11.65 + 235.1467 C18H19+ 1 235.1481 -6.15 + 238.1338 C17H18O+ 1 238.1352 -5.85 + 238.153 C14H22O3+ 1 238.1563 -14.18 + 239.1015 C16H15O2+ 1 239.1067 -21.43 + 239.1425 C17H19O+ 1 239.143 -2.09 + 241.1558 C17H21O+ 1 241.1587 -12.08 + 242.1046 C19H14+ 1 242.109 -18.34 + 247.1484 C19H19+ 2 247.1481 1.15 + 251.1404 C18H19O+ 1 251.143 -10.68 + 253.1557 C18H21O+ 1 253.1587 -11.67 + 261.1641 C20H21+ 2 261.1638 1.1 +PK$NUM_PEAK: 100 +PK$PEAK: m/z int. rel.int. + 77.0386 571.5 170 + 79.0536 816.8 244 + 81.0692 446.4 133 + 83.0494 1156.1 345 + 91.0536 1514.3 452 + 93.0691 550.4 164 + 94.0619 117 35 + 95.0833 304.5 91 + 97.0642 1031.6 308 + 105.0695 2184.2 653 + 106.0759 112.9 33 + 107.0468 151.9 45 + 107.0841 476.3 142 + 109.0662 626.5 187 + 111.081 145.3 43 + 115.0527 180.9 54 + 117.0683 550.8 164 + 118.0779 89.2 26 + 119.0853 1577 471 + 121.0648 3340 999 + 123.0789 321 95 + 127.0536 68.1 20 + 128.0597 453.4 135 + 129.0693 218.9 65 + 130.0778 236.8 70 + 131.0466 107.6 32 + 131.0837 663.8 198 + 133.102 158 47 + 135.0428 47 14 + 135.0811 267.8 80 + 137.0947 48.8 14 + 141.0683 536.6 160 + 143.0862 474.5 141 + 145.0998 631.6 188 + 146.0727 139.4 41 + 146.1074 450.1 134 + 147.0798 287 85 + 147.117 284.1 84 + 149.0947 58.9 17 + 151.074 40.9 12 + 153.0713 441 131 + 155.0843 297.3 88 + 157.1006 455.8 136 + 158.1057 114.8 34 + 159.0803 239.4 71 + 159.1165 211.7 63 + 161.1311 268 80 + 163.1107 293.8 87 + 164.063 176.3 52 + 165.0935 99 29 + 166.079 207.5 62 + 167.0854 343.5 102 + 169.0992 183.3 54 + 170.1086 120.1 35 + 171.1152 187.5 56 + 173.0938 261.5 78 + 174.1051 154.9 46 + 175.1103 104.5 31 + 180.0918 176 52 + 181.1005 483.9 144 + 182.1086 156.6 46 + 183.1146 219.2 65 + 184.1225 68.7 20 + 187.1106 86.1 25 + 189.0655 67.6 20 + 189.1266 91.3 27 + 191.0824 289 86 + 192.0943 160.7 48 + 195.1187 76.3 22 + 197.1301 87.8 26 + 198.1038 99.6 29 + 199.1523 170.4 50 + 205.1024 374.8 112 + 207.0766 75 22 + 211.1076 40.4 12 + 211.1448 173.2 51 + 212.1164 110.6 33 + 213.1276 84 25 + 213.1596 68.4 20 + 222.0884 115.8 34 + 223.1068 77 23 + 225.126 134 40 + 227.1426 347.3 103 + 231.1373 78 23 + 232.1244 115 34 + 233.1323 24.3 7 + 234.1026 205.1 61 + 234.1432 71 21 + 235.109 196.1 58 + 235.1467 71.6 21 + 238.1338 68.2 20 + 238.153 21.3 6 + 239.1015 109.1 32 + 239.1425 76.5 22 + 241.1558 159.6 47 + 242.1046 98.1 29 + 247.1484 40 11 + 251.1404 191.7 57 + 253.1557 295.3 88 + 261.1641 53 15 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105312_E098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105312_E098.txt new file mode 100644 index 00000000000..93fb13e5dd2 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105312_E098.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105312_E098 +RECORD_TITLE: Cortisol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1053 +CH$NAME: Cortisol +CH$NAME: Hydrocortisone +CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O5 +CH$EXACT_MASS: 362.2093 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O +CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 50-23-7 +CH$LINK: CHEBI 17650 +CH$LINK: KEGG C00735 +CH$LINK: LIPIDMAPS LMST02030001 +CH$LINK: PUBCHEM CID:5754 +CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: CHEMSPIDER 5551 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 104-347 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.208 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 363.2176 +MS$FOCUSED_ION: PRECURSOR_M/Z 345.206 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15816 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03dj-0396000000-8673d46dd1e9c0c61ce5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 133.0882 C6H13O3+ 1 133.0859 17.12 + 263.9849 C18O3+ 1 263.9842 2.72 + 345.2033 C21H29O4+ 1 345.206 -7.99 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 133.0882 55.8 441 + 263.9849 126.3 999 + 345.2033 86.1 681 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105327_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105327_9C9C.txt new file mode 100644 index 00000000000..34ad41a23e3 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105327_9C9C.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105327_9C9C +RECORD_TITLE: Cortisol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1053 +CH$NAME: Cortisol +CH$NAME: Hydrocortisone +CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O5 +CH$EXACT_MASS: 362.2093 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O +CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 50-23-7 +CH$LINK: CHEBI 17650 +CH$LINK: KEGG C00735 +CH$LINK: LIPIDMAPS LMST02030001 +CH$LINK: PUBCHEM CID:5754 +CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: CHEMSPIDER 5551 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 121-1624 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.240 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 421.2246 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.202 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4424 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-01c0-0390000000-4ad22d52f2b344fc2bf9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 121.0295 C7H5O2- 1 121.0295 0.08 + 171.0816 C12H11O- 1 171.0815 0.11 + 253.0111 C21H- 2 253.0084 10.66 + 265.119 C18H17O2- 1 265.1234 -16.44 + 267.1412 C18H19O2- 1 267.1391 8.13 + 282.1267 C18H18O3- 1 282.1261 2.08 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 121.0295 115 570 + 171.0816 55.1 272 + 253.0111 30.8 152 + 265.119 201.6 999 + 267.1412 56 277 + 282.1267 151.6 751 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105328_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105328_B8BB.txt new file mode 100644 index 00000000000..d3fc6ddeb19 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105328_B8BB.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105328_B8BB +RECORD_TITLE: Cortisol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1053 +CH$NAME: Cortisol +CH$NAME: Hydrocortisone +CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O5 +CH$EXACT_MASS: 362.2093 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O +CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 50-23-7 +CH$LINK: CHEBI 17650 +CH$LINK: KEGG C00735 +CH$LINK: LIPIDMAPS LMST02030001 +CH$LINK: PUBCHEM CID:5754 +CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: CHEMSPIDER 5551 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 90-1585 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.219 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 421.2243 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.202 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8143 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0292000000-32ae327793f14c99e39a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.0575 C7H9O3- 1 141.0557 12.33 + 158.1168 C5H18O5- 1 158.116 5 + 189.0899 C12H13O2- 1 189.0921 -11.6 + 208.1824 C14H24O- 1 208.1833 -4.23 + 247.1314 C15H19O3- 1 247.134 -10.55 + 282.1279 C18H18O3- 1 282.1261 6.18 + 297.1472 C19H21O3- 1 297.1496 -8.26 + 297.1825 C20H25O2- 1 297.186 -11.86 + 315.0678 C20H11O4- 1 315.0663 4.85 + 315.1577 C19H23O4- 1 315.1602 -7.89 + 332.1944 C20H28O4- 1 332.1993 -14.83 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 141.0575 32.5 116 + 158.1168 26.1 93 + 189.0899 100.2 359 + 208.1824 79.1 283 + 247.1314 65.6 235 + 282.1279 278.5 999 + 297.1472 122.2 438 + 297.1825 16 57 + 315.0678 28.9 103 + 315.1577 30 107 + 332.1944 127.9 458 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105329_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105329_9CB7.txt new file mode 100644 index 00000000000..0ee2f54e759 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105329_9CB7.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105329_9CB7 +RECORD_TITLE: Cortisol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1053 +CH$NAME: Cortisol +CH$NAME: Hydrocortisone +CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O5 +CH$EXACT_MASS: 362.2093 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O +CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 50-23-7 +CH$LINK: CHEBI 17650 +CH$LINK: KEGG C00735 +CH$LINK: LIPIDMAPS LMST02030001 +CH$LINK: PUBCHEM CID:5754 +CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: CHEMSPIDER 5551 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 87-1645 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.239 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 421.2243 +MS$FOCUSED_ION: PRECURSOR_M/Z 361.202 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9118 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0029000000-61a9be1f9d936f56b9b0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 150.0678 C9H10O2- 1 150.0686 -5.24 + 233.1311 C18H17- 1 233.1336 -10.83 + 236.1091 C13H16O4- 1 236.1054 15.71 + 331.191 C20H27O4- 1 331.1915 -1.33 + 332.1949 C20H28O4- 1 332.1993 -13.21 + 343.1915 C21H27O4- 1 343.1915 -0.09 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 150.0678 21.3 180 + 233.1311 29.2 246 + 236.1091 35.1 296 + 331.191 118.3 999 + 332.1949 37.9 319 + 343.1915 38.6 325 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105331_187B.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105331_187B.txt new file mode 100644 index 00000000000..555490f50ae --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105331_187B.txt @@ -0,0 +1,186 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105331_187B +RECORD_TITLE: Cortisol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1053 +CH$NAME: Cortisol +CH$NAME: Hydrocortisone +CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O5 +CH$EXACT_MASS: 362.2093 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O +CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 50-23-7 +CH$LINK: CHEBI 17650 +CH$LINK: KEGG C00735 +CH$LINK: LIPIDMAPS LMST02030001 +CH$LINK: PUBCHEM CID:5754 +CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: CHEMSPIDER 5551 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1674 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.169 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 421.224 +MS$FOCUSED_ION: PRECURSOR_M/Z 421.2232 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 209313 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0490000000-2fd903c0d3dd87c8d538 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0536 C6H7- 1 79.0553 -21.94 + 90.0311 C3H6O3- 1 90.0322 -12.34 + 95.0495 C6H7O- 1 95.0502 -7.56 + 97.0654 C6H9O- 1 97.0659 -4.59 + 107.0493 C7H7O- 1 107.0502 -9.1 + 109.0637 C7H9O- 1 109.0659 -20.21 + 109.1972 C7H25- 1 109.1962 9.02 + 121.0651 C8H9O- 1 121.0659 -6.79 + 121.0867 C5H13O3- 1 121.087 -2.78 + 123.0444 C7H7O2- 1 123.0452 -6.25 + 123.081 C8H11O- 1 123.0815 -4.38 + 125.0607 C7H9O2- 1 125.0608 -0.81 + 135.0426 C8H7O2- 1 135.0452 -18.84 + 135.0818 C9H11O- 1 135.0815 2.02 + 135.1457 H23O7- 1 135.1449 5.95 + 143.0478 C10H7O- 1 143.0502 -16.81 + 147.0793 C10H11O- 1 147.0815 -15.15 + 149.0938 C10H13O- 1 149.0972 -22.6 + 151.0772 C9H11O2- 1 151.0765 4.77 + 151.9867 C10O2- 1 151.9904 -24.1 + 156.056 C11H8O- 1 156.0581 -13.4 + 159.0442 C10H7O2- 1 159.0452 -6.17 + 159.081 C11H11O- 1 159.0815 -3.68 + 161.0612 C10H9O2- 1 161.0608 2.2 + 161.097 C11H13O- 1 161.0972 -1.32 + 163.1122 C11H15O- 1 163.1128 -4.2 + 172.0492 C11H8O2- 1 172.053 -22.09 + 173.0609 C11H9O2- 1 173.0608 0.77 + 173.0932 C12H13O- 1 173.0972 -22.91 + 174.0663 C11H10O2- 1 174.0686 -13.44 + 175.0751 C11H11O2- 1 175.0765 -7.68 + 175.112 C12H15O- 1 175.1128 -5.03 + 183.0107 C11H3O3- 1 183.0088 10.75 + 189.0922 C12H13O2- 1 189.0921 0.68 + 190.1731 C14H22- 1 190.1727 2.01 + 199.1144 C14H15O- 2 199.1128 7.71 + 202.0092 C7H6O7- 2 202.0119 -13.18 + 209.097 C15H13O- 1 209.0972 -1.13 + 211.1478 C16H19- 1 211.1492 -6.73 + 241.1216 C16H17O2- 1 241.1234 -7.42 + 253.1565 C18H21O- 1 253.1598 -13.12 + 259.1362 C16H19O3- 1 259.134 8.58 + 264.1108 C18H16O2- 1 264.1156 -17.9 + 269.1569 C18H21O2- 2 269.1547 8.09 + 279.1401 C19H19O2- 2 279.1391 3.66 + 280.1371 C15H20O5- 1 280.1316 19.53 + 280.209 C17H28O3- 1 280.2044 16.35 + 282.1263 C18H18O3- 1 282.1261 0.43 + 283.1283 C18H19O3- 1 283.134 -19.94 + 285.1808 C19H25O2- 1 285.186 -18.2 + 287.1659 C18H23O3- 1 287.1653 2.34 + 295.1335 C19H19O3- 1 295.134 -1.72 + 297.1499 C19H21O3- 1 297.1496 0.91 + 298.1525 C19H22O3- 1 298.1574 -16.59 + 298.2033 C13H30O7- 1 298.1997 11.94 + 300.0571 C23H8O- 2 300.0581 -3.29 + 301.1747 C19H25O3- 1 301.1809 -20.62 + 301.9821 C17H2O6- 1 301.9857 -11.72 + 309.1536 C20H21O3- 1 309.1496 12.82 + 310.1568 C20H22O3- 1 310.1574 -2 + 313.1788 C20H25O3- 1 313.1809 -6.87 + 314.0592 C20H10O4- 1 314.0585 2.41 + 314.1857 C20H26O3- 1 314.1887 -9.62 + 315.164 C19H23O4- 1 315.1602 12.08 + 331.1541 C19H23O5- 1 331.1551 -2.89 + 331.1899 C20H27O4- 1 331.1915 -4.75 + 343.1874 C21H27O4- 1 343.1915 -11.97 + 344.1965 C21H28O4- 1 344.1993 -8.02 +PK$NUM_PEAK: 68 +PK$PEAK: m/z int. rel.int. + 79.0536 132.6 9 + 90.0311 21.6 1 + 95.0495 274.4 19 + 97.0654 221.2 15 + 107.0493 551 39 + 109.0637 149.4 10 + 109.1972 28.5 2 + 121.0651 172 12 + 121.0867 25.9 1 + 123.0444 306.4 22 + 123.081 597.2 43 + 125.0607 5315.6 383 + 135.0426 178.2 12 + 135.0818 535.8 38 + 135.1457 31.1 2 + 143.0478 93.8 6 + 147.0793 288.1 20 + 149.0938 177.1 12 + 151.0772 197.2 14 + 151.9867 24.9 1 + 156.056 110.5 7 + 159.0442 313.6 22 + 159.081 102.9 7 + 161.0612 416.9 30 + 161.097 181.2 13 + 163.1122 106.2 7 + 172.0492 40.3 2 + 173.0609 93.4 6 + 173.0932 115.1 8 + 174.0663 37.8 2 + 175.0751 240.7 17 + 175.112 104.2 7 + 183.0107 76 5 + 189.0922 2552.7 184 + 190.1731 33.6 2 + 199.1144 92.4 6 + 202.0092 79.1 5 + 209.097 90.9 6 + 211.1478 46.1 3 + 241.1216 121 8 + 253.1565 69.3 5 + 259.1362 83 5 + 264.1108 85 6 + 269.1569 221.1 15 + 279.1401 363.4 26 + 280.1371 266.3 19 + 280.209 30.1 2 + 282.1263 13844.9 999 + 283.1283 1454 104 + 285.1808 65.2 4 + 287.1659 120.4 8 + 295.1335 231.8 16 + 297.1499 7478.2 539 + 298.1525 668.7 48 + 298.2033 45.3 3 + 300.0571 42.1 3 + 301.1747 173.2 12 + 301.9821 70.1 5 + 309.1536 19.2 1 + 310.1568 155 11 + 313.1788 584.7 42 + 314.0592 52.5 3 + 314.1857 121.3 8 + 315.164 765.9 55 + 331.1541 47.4 3 + 331.1899 503.4 36 + 343.1874 60.9 4 + 344.1965 39.2 2 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105331_D0B8.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105331_D0B8.txt new file mode 100644 index 00000000000..f876bca14a6 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105331_D0B8.txt @@ -0,0 +1,118 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105331_D0B8 +RECORD_TITLE: Cortisol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1053 +CH$NAME: Cortisol +CH$NAME: Hydrocortisone +CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O5 +CH$EXACT_MASS: 362.2093 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O +CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 50-23-7 +CH$LINK: CHEBI 17650 +CH$LINK: KEGG C00735 +CH$LINK: LIPIDMAPS LMST02030001 +CH$LINK: PUBCHEM CID:5754 +CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: CHEMSPIDER 5551 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1687 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 421.2232 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 210568 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0029000000-be9301080dffa099de28 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0492 C7H7O- 1 107.0502 -9.39 + 111.0441 C6H7O2- 1 111.0452 -9.26 + 123.0815 C8H11O- 1 123.0815 -0.67 + 125.0604 C7H9O2- 1 125.0608 -3.29 + 135.0463 C8H7O2- 1 135.0452 8.82 + 189.0916 C12H13O2- 1 189.0921 -2.7 + 198.168 C5H26O7- 1 198.1684 -2.11 + 252.1154 C17H16O2- 2 252.1156 -0.77 + 267.9657 C13O7- 1 267.965 2.85 + 279.1428 C12H23O7- 2 279.1449 -7.55 + 279.1729 C20H23O- 1 279.1754 -9.09 + 282.1239 C18H18O3- 1 282.1261 -8.11 + 283.1287 C18H19O3- 1 283.134 -18.5 + 283.2175 C13H31O6- 1 283.2126 17.25 + 287.1667 C18H23O3- 1 287.1653 5.12 + 297.1489 C19H21O3- 1 297.1496 -2.34 + 298.1536 C19H22O3- 1 298.1574 -12.76 + 298.2093 C17H30O4- 1 298.215 -18.94 + 300.1701 C19H24O3- 1 300.1731 -10.12 + 301.1797 C19H25O3- 1 301.1809 -4.12 + 313.1797 C20H25O3- 1 313.1809 -4 + 315.1606 C19H23O4- 1 315.1602 1.39 + 316.1618 C19H24O4- 1 316.168 -19.78 + 329.0871 C21H13O4- 1 329.0819 15.67 + 329.1606 C16H25O7- 2 329.1606 0.01 + 329.232 C18H33O5- 1 329.2333 -4.06 + 330.0318 C23H6O3- 1 330.0322 -1.31 + 331.1912 C20H27O4- 1 331.1915 -0.84 + 332.195 C20H28O4- 1 332.1993 -12.89 + 333.2277 C17H33O6- 1 333.2283 -1.61 + 339.2013 C22H27O3- 1 339.1966 14.02 + 340.9686 C19HO7- 1 340.9728 -12.23 + 343.1934 C21H27O4- 1 343.1915 5.63 + 344.1892 C17H28O7- 1 344.1841 14.93 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 107.0492 94.3 4 + 111.0441 100.8 4 + 123.0815 203.5 8 + 125.0604 788.4 33 + 135.0463 25.2 1 + 189.0916 1365.8 58 + 198.168 48.8 2 + 252.1154 105 4 + 267.9657 24.9 1 + 279.1428 174.2 7 + 279.1729 31 1 + 282.1239 1505.4 64 + 283.1287 172.3 7 + 283.2175 31.4 1 + 287.1667 149.2 6 + 297.1489 4927.2 211 + 298.1536 578.3 24 + 298.2093 69.9 2 + 300.1701 37.2 1 + 301.1797 470.7 20 + 313.1797 252.1 10 + 315.1606 2146.7 91 + 316.1618 514.7 22 + 329.0871 52.3 2 + 329.1606 47 2 + 329.232 63.9 2 + 330.0318 43.4 1 + 331.1912 23316.5 999 + 332.195 3317.7 142 + 333.2277 33.1 1 + 339.2013 75.1 3 + 340.9686 30.5 1 + 343.1934 583.3 24 + 344.1892 98.1 4 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105332_3B51.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105332_3B51.txt new file mode 100644 index 00000000000..7fb148e7f70 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105332_3B51.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105332_3B51 +RECORD_TITLE: Cortisol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1053 +CH$NAME: Cortisol +CH$NAME: Hydrocortisone +CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O5 +CH$EXACT_MASS: 362.2093 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O +CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 50-23-7 +CH$LINK: CHEBI 17650 +CH$LINK: KEGG C00735 +CH$LINK: LIPIDMAPS LMST02030001 +CH$LINK: PUBCHEM CID:5754 +CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: CHEMSPIDER 5551 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1685 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.166 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 331.1923 +MS$FOCUSED_ION: PRECURSOR_M/Z 421.2232 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 325542 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0009000000-1113caad377142122ec0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 125.0602 C7H9O2- 1 125.0608 -5 + 189.0921 C12H13O2- 1 189.0921 0.12 + 257.9976 C16H2O4- 1 257.9959 6.65 + 282.1262 C18H18O3- 1 282.1261 0.06 + 297.1501 C19H21O3- 1 297.1496 1.54 + 298.1511 C19H22O3- 1 298.1574 -21.16 + 301.1804 C19H25O3- 1 301.1809 -1.68 + 313.1757 C20H25O3- 1 313.1809 -16.69 + 315.1594 C19H23O4- 1 315.1602 -2.58 + 329.1016 C18H17O6- 1 329.1031 -4.53 + 329.194 C17H29O6- 1 329.197 -9.02 + 331.192 C20H27O4- 1 331.1915 1.51 + 332.1945 C20H28O4- 1 332.1993 -14.53 + 339.1736 C18H27O6- 1 339.1813 -22.6 + 341.0707 C18H13O7- 1 341.0667 11.85 + 341.0965 C19H17O6- 1 341.1031 -19.22 + 343.1938 C21H27O4- 1 343.1915 6.71 + 344.1876 C17H28O7- 1 344.1841 10.31 + 361.1997 C21H29O5- 1 361.202 -6.42 + 377.2253 C22H33O5- 1 377.2333 -21.31 + 421.2277 C23H33O7- 1 421.2232 10.65 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 125.0602 461.2 8 + 189.0921 577.7 11 + 257.9976 165.8 3 + 282.1262 707.8 13 + 297.1501 1183.9 22 + 298.1511 151.5 2 + 301.1804 274.9 5 + 313.1757 105.5 2 + 315.1594 715.6 13 + 329.1016 112.5 2 + 329.194 83 1 + 331.192 51621.5 999 + 332.1945 6059.7 117 + 339.1736 60 1 + 341.0707 73 1 + 341.0965 61.4 1 + 343.1938 535 10 + 344.1876 64 1 + 361.1997 326.1 6 + 377.2253 73 1 + 421.2277 453.5 8 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105343_C0B4.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105343_C0B4.txt new file mode 100644 index 00000000000..5c86ff0e458 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105343_C0B4.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105343_C0B4 +RECORD_TITLE: Cortisol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Cl]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1053 +CH$NAME: Cortisol +CH$NAME: Hydrocortisone +CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O5 +CH$EXACT_MASS: 362.2093 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O +CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 50-23-7 +CH$LINK: CHEBI 17650 +CH$LINK: KEGG C00735 +CH$LINK: LIPIDMAPS LMST02030001 +CH$LINK: PUBCHEM CID:5754 +CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: CHEMSPIDER 5551 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1623 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 421.2253 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.1787 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5160 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000x-9852000000-567c2a8a52cb81f32550 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0488 C5H7O- 1 83.0502 -16.87 + 191.109 C12H15O2- 2 191.1078 6.57 + 220.1478 C14H20O2- 2 220.1469 4.35 + 341.1148 C17H22ClO5- 1 341.1161 -3.99 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 83.0488 64.6 999 + 191.109 64.4 995 + 220.1478 38.9 601 + 341.1148 16.5 255 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105344_571D.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105344_571D.txt new file mode 100644 index 00000000000..c6a9f7f3178 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105344_571D.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105344_571D +RECORD_TITLE: Cortisol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Cl]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1053 +CH$NAME: Cortisol +CH$NAME: Hydrocortisone +CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O5 +CH$EXACT_MASS: 362.2093 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O +CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 50-23-7 +CH$LINK: CHEBI 17650 +CH$LINK: KEGG C00735 +CH$LINK: LIPIDMAPS LMST02030001 +CH$LINK: PUBCHEM CID:5754 +CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: CHEMSPIDER 5551 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 80-1696 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.189 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 421.2245 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.1787 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8189 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0029000000-1f5ad258d781916680f3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.1196 C4H16O- 1 80.1207 -12.68 + 220.1456 C8H25ClO4- 2 220.1447 4.28 + 250.1023 C17H14O2- 2 250.0999 9.39 + 282.1213 C12H23ClO5- 3 282.124 -9.33 + 315.1544 C20H24ClO- 2 315.1521 7.3 + 335.9617 C21HClO3- 1 335.962 -0.74 + 363.0061 C20H8ClO5- 1 363.0066 -1.29 + 397.1842 C21H30ClO5- 1 397.1787 13.88 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 80.1196 35.2 86 + 220.1456 36.3 89 + 250.1023 31.1 76 + 282.1213 153.9 378 + 315.1544 87.3 214 + 335.9617 26.4 64 + 363.0061 170.5 419 + 397.1842 406.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105344_CB20.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105344_CB20.txt new file mode 100644 index 00000000000..d1e54c0c45e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105344_CB20.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105344_CB20 +RECORD_TITLE: Cortisol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Cl]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1053 +CH$NAME: Cortisol +CH$NAME: Hydrocortisone +CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O5 +CH$EXACT_MASS: 362.2093 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O +CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 50-23-7 +CH$LINK: CHEBI 17650 +CH$LINK: KEGG C00735 +CH$LINK: LIPIDMAPS LMST02030001 +CH$LINK: PUBCHEM CID:5754 +CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: CHEMSPIDER 5551 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 75-1585 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.196 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 421.2252 +MS$FOCUSED_ION: PRECURSOR_M/Z 397.1787 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4943 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-066r-0296000000-de55e2ccb754d8263af3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 139.0878 C6H16ClO- 1 139.0895 -12.23 + 258.0909 C15H14O4- 1 258.0898 4.4 + 259.0902 C16H16ClO- 1 259.0895 2.63 + 282.1264 C18H18O3- 2 282.1261 0.81 + 315.1675 C17H28ClO3- 2 315.1732 -18.15 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 139.0878 43.8 405 + 258.0909 30 277 + 259.0902 73.1 677 + 282.1264 42.4 392 + 315.1675 107.9 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105353_60AD.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105353_60AD.txt new file mode 100644 index 00000000000..382043f06da --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105353_60AD.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105353_60AD +RECORD_TITLE: Cortisol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+HCOOH-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1053 +CH$NAME: Cortisol +CH$NAME: Hydrocortisone +CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O5 +CH$EXACT_MASS: 362.2093 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O +CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 50-23-7 +CH$LINK: CHEBI 17650 +CH$LINK: KEGG C00735 +CH$LINK: LIPIDMAPS LMST02030001 +CH$LINK: PUBCHEM CID:5754 +CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: CHEMSPIDER 5551 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 93-1639 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.285 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 407.2075 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6127 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0069000000-5f4c1372a022033ab5d1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 282.1252 C18H18O3- 1 282.1261 -3.32 + 326.1551 C20H22O4- 1 326.1524 8.38 + 331.1907 C20H27O4- 1 331.1915 -2.46 + 332.1911 C16H28O7- 2 332.1841 21.22 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 282.1252 177.2 999 + 326.1551 29.1 164 + 331.1907 87.6 493 + 332.1911 122.4 690 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105353_BEEB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105353_BEEB.txt new file mode 100644 index 00000000000..95401129138 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105353_BEEB.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105353_BEEB +RECORD_TITLE: Cortisol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+HCOOH-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1053 +CH$NAME: Cortisol +CH$NAME: Hydrocortisone +CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O5 +CH$EXACT_MASS: 362.2093 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O +CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 50-23-7 +CH$LINK: CHEBI 17650 +CH$LINK: KEGG C00735 +CH$LINK: LIPIDMAPS LMST02030001 +CH$LINK: PUBCHEM CID:5754 +CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: CHEMSPIDER 5551 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 106-1678 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.267 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 407.2075 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7670 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000t-0097000000-abbd3ef9596ce4272cb0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 190.053 C7H10O6- 1 190.0483 24.8 + 297.1472 C19H21O3- 1 297.1496 -8.26 + 298.147 C15H22O6- 1 298.1422 16.27 + 331.1921 C20H27O4- 1 331.1915 1.88 + 332.191 C16H28O7- 2 332.1841 21.07 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 190.053 30.4 109 + 297.1472 277.2 999 + 298.147 70.3 253 + 331.1921 233.8 842 + 332.191 52.4 188 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105354_5C2A.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105354_5C2A.txt new file mode 100644 index 00000000000..0c11df8c556 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105354_5C2A.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105354_5C2A +RECORD_TITLE: Cortisol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+HCOOH-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1053 +CH$NAME: Cortisol +CH$NAME: Hydrocortisone +CH$NAME: (8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O5 +CH$EXACT_MASS: 362.2093 +CH$SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O +CH$IUPAC: InChI=1S/C21H30O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h9,14-16,18,22,24,26H,3-8,10-11H2,1-2H3/t14-,15-,16-,18+,19-,20-,21-/m0/s1 +CH$LINK: CAS 50-23-7 +CH$LINK: CHEBI 17650 +CH$LINK: KEGG C00735 +CH$LINK: LIPIDMAPS LMST02030001 +CH$LINK: PUBCHEM CID:5754 +CH$LINK: INCHIKEY JYGXADMDTFJGBT-VWUMJDOOSA-N +CH$LINK: CHEMSPIDER 5551 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 97-1583 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.263 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 407.2075 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5452 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-1090000000-90763fad964da9b47702 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0658 C6H9O- 1 97.0659 -0.66 + 100.1298 H20O5- 1 100.1316 -18.6 + 282.1228 C18H18O3- 1 282.1261 -11.75 + 283.1235 C14H19O6- 1 283.1187 16.81 + 297.1466 C19H21O3- 1 297.1496 -10.07 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 97.0658 128 321 + 100.1298 50.7 127 + 282.1228 397.6 999 + 283.1235 128.9 323 + 297.1466 63.6 159 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105426_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105426_9CB7.txt new file mode 100644 index 00000000000..c010a24dc7f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105426_9CB7.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105426_9CB7 +RECORD_TITLE: Lauric acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1054 +CH$NAME: Lauric acid +CH$NAME: dodecanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C12H24O2 +CH$EXACT_MASS: 200.1776 +CH$SMILES: CCCCCCCCCCCC(=O)O +CH$IUPAC: InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) +CH$LINK: CAS 143-07-7 +CH$LINK: CHEBI 30805 +CH$LINK: KEGG C02679 +CH$LINK: LIPIDMAPS LMFA01010012 +CH$LINK: PUBCHEM CID:3893 +CH$LINK: INCHIKEY POULHZVOKOAJMA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3756 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 87-1692 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.145 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 199.1705 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.1704 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 113142 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0900000000-9138ff20b59ad642d3d5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 181.1581 C12H21O- 1 181.1598 -9.43 + 199.1702 C12H23O2- 1 199.1704 -0.84 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 181.1581 263 13 + 199.1702 19827 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105426_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105426_B8BB.txt new file mode 100644 index 00000000000..78e6df5dd48 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105426_B8BB.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105426_B8BB +RECORD_TITLE: Lauric acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1054 +CH$NAME: Lauric acid +CH$NAME: dodecanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C12H24O2 +CH$EXACT_MASS: 200.1776 +CH$SMILES: CCCCCCCCCCCC(=O)O +CH$IUPAC: InChI=1S/C12H24O2/c1-2-3-4-5-6-7-8-9-10-11-12(13)14/h2-11H2,1H3,(H,13,14) +CH$LINK: CAS 143-07-7 +CH$LINK: CHEBI 30805 +CH$LINK: KEGG C02679 +CH$LINK: LIPIDMAPS LMFA01010012 +CH$LINK: PUBCHEM CID:3893 +CH$LINK: INCHIKEY POULHZVOKOAJMA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3756 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 89-1611 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 199.1715 +MS$FOCUSED_ION: PRECURSOR_M/Z 199.1704 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7891 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000t-0900000000-b3691ba6b69e44dcaf52 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 181.16 C12H21O- 1 181.1598 1.32 + 199.1697 C12H23O2- 1 199.1704 -3.16 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 181.16 138.5 612 + 199.1697 226 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105527_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105527_9CB7.txt new file mode 100644 index 00000000000..21acccd7cbb --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105527_9CB7.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105527_9CB7 +RECORD_TITLE: Linoleic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1055 +CH$NAME: Linoleic acid +CH$NAME: (9Z,12Z)-octadeca-9,12-dienoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H32O2 +CH$EXACT_MASS: 280.2402 +CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- +CH$LINK: CAS 60-33-3 +CH$LINK: CHEBI 17351 +CH$LINK: KEGG C01595 +CH$LINK: LIPIDMAPS LMFA01030120 +CH$LINK: PUBCHEM CID:5280450 +CH$LINK: INCHIKEY OYHQOLUKZRVURQ-HZJYTTRNSA-N +CH$LINK: CHEMSPIDER 4444105 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1644 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.191 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 357.1891 +MS$FOCUSED_ION: PRECURSOR_M/Z 279.233 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 66989 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004i-0090000000-35e7b39370d6ff179ee7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 217.1581 C15H21O- 1 217.1598 -7.81 + 261.2237 C18H29O- 1 261.2224 5.12 + 279.2316 C18H31O2- 1 279.233 -4.79 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 217.1581 91.6 8 + 261.2237 36.2 3 + 279.2316 10681.8 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105528_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105528_B8BB.txt new file mode 100644 index 00000000000..66633a3f56c --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105528_B8BB.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105528_B8BB +RECORD_TITLE: Linoleic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1055 +CH$NAME: Linoleic acid +CH$NAME: (9Z,12Z)-octadeca-9,12-dienoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H32O2 +CH$EXACT_MASS: 280.2402 +CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- +CH$LINK: CAS 60-33-3 +CH$LINK: CHEBI 17351 +CH$LINK: KEGG C01595 +CH$LINK: LIPIDMAPS LMFA01030120 +CH$LINK: PUBCHEM CID:5280450 +CH$LINK: INCHIKEY OYHQOLUKZRVURQ-HZJYTTRNSA-N +CH$LINK: CHEMSPIDER 4444105 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 74-1671 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.187 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 357.1897 +MS$FOCUSED_ION: PRECURSOR_M/Z 279.233 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15557 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004i-0090000000-6c0cc3767b03def0f183 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 111.084 C7H11O- 1 111.0815 22.02 + 279.2339 C18H31O2- 1 279.233 3.25 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 111.084 22.4 11 + 279.2339 1897.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105553_60AD.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105553_60AD.txt new file mode 100644 index 00000000000..50e0e9cfdca --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105553_60AD.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105553_60AD +RECORD_TITLE: Linoleic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+HCOOH-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1055 +CH$NAME: Linoleic acid +CH$NAME: (9Z,12Z)-octadeca-9,12-dienoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H32O2 +CH$EXACT_MASS: 280.2402 +CH$SMILES: CCCCC\C=C/C\C=C/CCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9- +CH$LINK: CAS 60-33-3 +CH$LINK: CHEBI 17351 +CH$LINK: KEGG C01595 +CH$LINK: LIPIDMAPS LMFA01030120 +CH$LINK: PUBCHEM CID:5280450 +CH$LINK: INCHIKEY OYHQOLUKZRVURQ-HZJYTTRNSA-N +CH$LINK: CHEMSPIDER 4444105 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1623 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.592 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.2384 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10798 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-9000000000-8bd5a5608693e157378d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.1246 C2H17O2- 1 73.1234 15.69 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 73.1246 54.8 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105606_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105606_EF88.txt new file mode 100644 index 00000000000..e2d2fb0815d --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105606_EF88.txt @@ -0,0 +1,172 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105606_EF88 +RECORD_TITLE: Liothyronine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1056 +CH$NAME: Liothyronine +CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C15H12I3NO4 +CH$EXACT_MASS: 650.7901 +CH$SMILES: N[C@@H](CC1=CC(I)=C(OC2=CC=C(O)C(I)=C2)C(I)=C1)C(O)=O +CH$IUPAC: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 +CH$LINK: CAS 5714-08-9 +CH$LINK: CHEBI 18258 +CH$LINK: KEGG D08128 +CH$LINK: PUBCHEM CID:5920 +CH$LINK: INCHIKEY AUYYCJSJGJYCDS-LBPRGKRZSA-N +CH$LINK: CHEMSPIDER 5707 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 160-654 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.211 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 437.1944 +MS$FOCUSED_ION: PRECURSOR_M/Z 651.7973 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 123895 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0010119000-63a9a3e8c065db289009 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 160.0134 C9H4O3+ 1 160.0155 -13.11 + 167.071 C9H11O3+ 2 167.0703 4.12 + 168.0791 C9H12O3+ 2 168.0781 6.06 + 170.0718 C12H10O+ 1 170.0726 -4.94 + 197.0586 C13H9O2+ 1 197.0597 -5.6 + 198.0659 C13H10O2+ 1 198.0675 -8.35 + 202.9325 C6H4I+ 1 202.9352 -13.47 + 208.0504 C14H8O2+ 1 208.0519 -7.23 + 210.0644 C14H10O2+ 1 210.0675 -14.93 + 219.9355 C6H5IO+ 1 219.938 -11.26 + 224.0454 C14H8O3+ 1 224.0468 -6.42 + 224.0695 C14H10NO2+ 1 224.0706 -4.76 + 225.0516 C14H9O3+ 1 225.0546 -13.3 + 225.0787 C14H11NO2+ 1 225.0784 1.08 + 232.9436 C7H6IO+ 1 232.9458 -9.19 + 234.922 C6H4IO2+ 1 234.9251 -13.08 + 234.9429 C3H8IO4+ 1 234.9462 -14.17 + 235.931 C6H5IO2+ 1 235.9329 -7.92 + 236.0445 C15H8O3+ 1 236.0468 -9.55 + 243.9577 C5H9IO3+ 2 243.9591 -5.57 + 253.0489 C15H9O4+ 1 253.0495 -2.34 + 254.056 C15H10O4+ 1 254.0574 -5.21 + 255.053 C14H9NO4+ 1 255.0526 1.69 + 286.9207 C9H4IO3+ 2 286.92 2.45 + 295.9595 C11H7INO+ 2 295.9567 9.49 + 322.9876 C14H12IO+ 2 322.9927 -15.92 + 325.9753 C13H11IO2+ 2 325.9798 -13.74 + 335.9577 C13H7INO2+ 2 335.9516 18.14 + 344.9842 C12H12INO3+ 1 344.9856 -4.28 + 350.9752 C14H10INO2+ 1 350.9751 0.46 + 351.9834 C14H11INO2+ 1 351.9829 1.31 + 352.9688 C14H10IO3+ 1 352.9669 5.43 + 363.9527 C14H7INO3+ 2 363.9465 16.94 + 372.8242 C7H3I2O2+ 2 372.8217 6.63 + 373.8222 C6H2I2NO2+ 2 373.817 14.04 + 379.9503 C15H9IO4+ 2 379.954 -9.73 + 380.9672 C15H10IO4+ 1 380.9618 14.11 + 386.8389 C8H5I2O2+ 2 386.8374 4.11 + 437.8553 C12H8I2O2+ 2 437.8608 -12.64 + 448.8444 C12H5I2NO2+ 2 448.8404 8.79 + 450.868 C13H9I2O2+ 2 450.8687 -1.38 + 451.8727 C13H10I2O2+ 2 451.8765 -8.27 + 460.8567 C14H7I2O2+ 2 460.853 8.12 + 462.8689 C14H9I2O2+ 2 462.8687 0.59 + 463.8699 C13H8I2NO2+ 2 463.8639 12.92 + 465.8517 C13H8I2O3+ 2 465.8557 -8.7 + 466.8508 C12H7I2NO3+ 1 466.851 -0.43 + 477.882 C14H10I2NO2+ 2 477.8796 5.22 + 478.8873 C14H11I2NO2+ 1 478.8874 -0.16 + 479.8837 C14H12I2NO2+ 1 479.8952 -23.95 + 489.8581 C15H8I2O3+ 1 489.8557 4.72 + 490.8567 C14H7I2NO3+ 2 490.851 11.64 + 507.8656 C15H10I2O4+ 2 507.8663 -1.43 + 508.8679 C15H11I2O4+ 2 508.8741 -12.31 + 592.7555 C13H8I3O3+ 2 592.7602 -7.93 + 593.7592 C12H7I3NO3+ 2 593.7555 6.38 + 605.7912 C14H11I3NO2+ 2 605.7918 -1.09 + 606.7929 C14H12I3NO2+ 1 606.7997 -11.2 + 607.8038 C14H13I3NO2+ 1 607.8075 -6.01 + 634.7662 C15H10I3O4+ 2 634.7708 -7.2 + 635.7677 C14H9I3NO4+ 2 635.766 2.65 + 651.7996 C15H13I3NO4+ 1 651.7973 3.41 +PK$NUM_PEAK: 62 +PK$PEAK: m/z int. rel.int. + 160.0134 231 13 + 167.071 51.3 3 + 168.0791 106.7 6 + 170.0718 117.7 6 + 197.0586 183.4 10 + 198.0659 386.8 22 + 202.9325 119.1 6 + 208.0504 154.9 9 + 210.0644 61.6 3 + 219.9355 244.6 14 + 224.0454 47.1 2 + 224.0695 239 13 + 225.0516 77.9 4 + 225.0787 507.8 29 + 232.9436 67 3 + 234.922 143 8 + 234.9429 93 5 + 235.931 87.4 5 + 236.0445 135.5 7 + 243.9577 28.1 1 + 253.0489 95.6 5 + 254.056 632.6 37 + 255.053 96.1 5 + 286.9207 187.8 10 + 295.9595 26.2 1 + 322.9876 95 5 + 325.9753 109 6 + 335.9577 78.4 4 + 344.9842 240.4 14 + 350.9752 73.3 4 + 351.9834 469.6 27 + 352.9688 81.5 4 + 363.9527 76.5 4 + 372.8242 63 3 + 373.8222 30 1 + 379.9503 51.1 2 + 380.9672 171 10 + 386.8389 169 9 + 437.8553 26 1 + 448.8444 154.9 9 + 450.868 298.9 17 + 451.8727 147 8 + 460.8567 58.2 3 + 462.8689 463.4 27 + 463.8699 149 8 + 465.8517 322.5 18 + 466.8508 39.2 2 + 477.882 99 5 + 478.8873 1926.9 112 + 479.8837 167.6 9 + 489.8581 207 12 + 490.8567 79.2 4 + 507.8656 3162.7 185 + 508.8679 218.5 12 + 592.7555 676.3 39 + 593.7592 59 3 + 605.7912 17078.3 999 + 606.7929 1478.5 86 + 607.8038 42.6 2 + 634.7662 231.1 13 + 635.7677 54.1 3 + 651.7996 731.4 42 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105606_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105606_F638.txt new file mode 100644 index 00000000000..7bf0f6150c1 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105606_F638.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105606_F638 +RECORD_TITLE: Liothyronine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1056 +CH$NAME: Liothyronine +CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C15H12I3NO4 +CH$EXACT_MASS: 650.7901 +CH$SMILES: N[C@@H](CC1=CC(I)=C(OC2=CC=C(O)C(I)=C2)C(I)=C1)C(O)=O +CH$IUPAC: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 +CH$LINK: CAS 5714-08-9 +CH$LINK: CHEBI 18258 +CH$LINK: KEGG D08128 +CH$LINK: PUBCHEM CID:5920 +CH$LINK: INCHIKEY AUYYCJSJGJYCDS-LBPRGKRZSA-N +CH$LINK: CHEMSPIDER 5707 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 113-654 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.212 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 437.1942 +MS$FOCUSED_ION: PRECURSOR_M/Z 651.7973 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 142363 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0000009000-252f4487547838c13445 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 144.0811 C10H10N+ 2 144.0808 2.14 + 160.0123 C9H4O3+ 1 160.0155 -19.92 + 197.0589 C13H9O2+ 1 197.0597 -4.32 + 198.0687 C13H10O2+ 1 198.0675 5.75 + 225.0757 C14H11NO2+ 1 225.0784 -12.21 + 254.0581 C15H10O4+ 1 254.0574 2.84 + 259.9559 C8H7INO+ 2 259.9567 -3.07 + 323.9824 C10H13IO4+ 2 323.9853 -9.06 + 330.9684 C11H10INO3+ 2 330.97 -4.91 + 344.985 C12H12INO3+ 1 344.9856 -1.84 + 385.8466 C5H8I2O4+ 3 385.8507 -10.57 + 414.8312 C9H5I2O3+ 2 414.8323 -2.64 + 450.8659 C13H9I2O2+ 2 450.8687 -6.2 + 451.8779 C13H10I2O2+ 2 451.8765 3.15 + 463.8756 C14H10I2O2+ 2 463.8765 -1.97 + 478.879 C14H11I2NO2+ 1 478.8874 -17.55 + 507.8644 C15H10I2O4+ 2 507.8663 -3.66 + 508.8696 C15H11I2O4+ 2 508.8741 -8.99 + 592.7596 C13H8I3O3+ 2 592.7602 -1.08 + 593.8137 C14H13I3O2+ 1 593.8044 15.64 + 605.7907 C14H11I3NO2+ 2 605.7918 -1.92 + 606.7917 C14H12I3NO2+ 1 606.7997 -13.21 + 616.7495 C14H6I3NO3+ 2 616.7476 2.94 + 634.7694 C15H10I3O4+ 2 634.7708 -2.12 + 635.779 C15H11I3O4+ 2 635.7786 0.62 + 651.7954 C15H13I3NO4+ 1 651.7973 -3.01 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 144.0811 86.1 4 + 160.0123 78.6 4 + 197.0589 88.9 4 + 198.0687 59.7 3 + 225.0757 53.8 2 + 254.0581 276.1 15 + 259.9559 101.1 5 + 323.9824 31.4 1 + 330.9684 160 8 + 344.985 138.5 7 + 385.8466 45.2 2 + 414.8312 135.5 7 + 450.8659 114.1 6 + 451.8779 64.1 3 + 463.8756 78.1 4 + 478.879 300.9 16 + 507.8644 2448.3 134 + 508.8696 173.4 9 + 592.7596 356 19 + 593.8137 33.6 1 + 605.7907 18161.7 999 + 606.7917 1350.5 74 + 616.7495 56.9 3 + 634.7694 1123.4 61 + 635.779 76.3 4 + 651.7954 9937.7 546 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105606_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105606_FB57.txt new file mode 100644 index 00000000000..ca355a89c89 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105606_FB57.txt @@ -0,0 +1,244 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105606_FB57 +RECORD_TITLE: Liothyronine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1056 +CH$NAME: Liothyronine +CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C15H12I3NO4 +CH$EXACT_MASS: 650.7901 +CH$SMILES: N[C@@H](CC1=CC(I)=C(OC2=CC=C(O)C(I)=C2)C(I)=C1)C(O)=O +CH$IUPAC: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 +CH$LINK: CAS 5714-08-9 +CH$LINK: CHEBI 18258 +CH$LINK: KEGG D08128 +CH$LINK: PUBCHEM CID:5920 +CH$LINK: INCHIKEY AUYYCJSJGJYCDS-LBPRGKRZSA-N +CH$LINK: CHEMSPIDER 5707 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 74-1029 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.211 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 437.1944 +MS$FOCUSED_ION: PRECURSOR_M/Z 651.7973 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 144268 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004j-0794801000-6a955886a74c888f4ac6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 74.0239 C2H4NO2+ 1 74.0237 2.69 + 84.0804 C5H10N+ 1 84.0808 -4.4 + 90.0455 C7H6+ 1 90.0464 -10.24 + 92.024 C6H4O+ 1 92.0257 -17.83 + 104.0493 C7H6N+ 2 104.0495 -1.75 + 105.0581 C7H7N+ 1 105.0573 7.78 + 106.0431 C7H6O+ 1 106.0413 16.94 + 108.0204 C6H4O2+ 1 108.0206 -1.27 + 117.0567 C8H7N+ 2 117.0573 -5.07 + 118.0657 C8H8N+ 1 118.0651 4.66 + 128.0607 C10H8+ 1 128.0621 -10.5 + 132.0174 C8H4O2+ 1 132.0206 -24.46 + 132.0438 C8H6NO+ 2 132.0444 -4.28 + 147.0627 C6H11O4+ 1 147.0652 -17.16 + 155.0492 C11H7O+ 1 155.0491 0.12 + 160.0157 C9H4O3+ 2 160.0155 1.39 + 165.0697 C13H9+ 1 165.0699 -1.12 + 180.0559 C13H8O+ 1 180.057 -6.01 + 183.0406 C12H7O2+ 1 183.0441 -19.04 + 184.0528 C12H8O2+ 1 184.0519 4.76 + 185.0595 C12H9O2+ 1 185.0597 -1.08 + 196.0782 C13H10NO+ 1 196.0757 12.84 + 197.0586 C13H9O2+ 1 197.0597 -5.38 + 198.0676 C13H10O2+ 1 198.0675 0.16 + 206.0558 C11H10O4+ 2 206.0574 -7.54 + 208.0497 C14H8O2+ 1 208.0519 -10.64 + 209.0635 C14H9O2+ 2 209.0597 17.94 + 210.0659 C14H10O2+ 1 210.0675 -7.7 + 211.0397 C13H7O3+ 1 211.039 3.39 + 212.0455 C13H8O3+ 1 212.0468 -5.88 + 216.9498 C7H6I+ 1 216.9509 -4.93 + 219.9372 C6H5IO+ 1 219.938 -3.26 + 220.9408 C6H6IO+ 1 220.9458 -22.37 + 223.0631 C14H9NO2+ 1 223.0628 1.52 + 224.0705 C14H10NO2+ 1 224.0706 -0.48 + 225.0791 C14H11NO2+ 1 225.0784 3.19 + 226.064 C14H10O3+ 1 226.0624 6.84 + 231.9606 C7H7IN+ 2 231.9618 -5.24 + 232.9438 C7H6IO+ 1 232.9458 -8.61 + 233.9439 C6H5INO+ 2 233.941 12.33 + 234.9222 C6H4IO2+ 1 234.9251 -11.95 + 235.9325 C6H5IO2+ 1 235.9329 -1.57 + 236.0471 C15H8O3+ 1 236.0468 1.16 + 243.9308 C7H3INO+ 1 243.9254 22.02 + 243.9626 C8H7IN+ 2 243.9618 3.21 + 245.9404 C7H5INO+ 2 245.941 -2.72 + 253.0466 C15H9O4+ 1 253.0495 -11.73 + 254.0568 C15H10O4+ 1 254.0574 -2.38 + 255.0617 C15H11O4+ 1 255.0652 -13.55 + 259.9548 C5H9IO4+ 2 259.954 3.12 + 262.9822 C8H10INO+ 2 262.9802 7.93 + 286.918 C9H4IO3+ 2 286.92 -6.69 + 287.9297 C12H3IN+ 2 287.9305 -2.72 + 294.9565 C12H8IO+ 1 294.9614 -16.88 + 295.9609 C11H7INO+ 2 295.9567 14.17 + 306.96 C13H8IO+ 1 306.9614 -4.54 + 307.9624 C12H7INO+ 2 307.9567 18.57 + 309.9421 C11H5INO2+ 2 309.936 19.68 + 318.985 C14H10IN+ 2 318.9852 -0.69 + 322.9557 C13H8IO2+ 1 322.9564 -2.12 + 323.9635 C13H9IO2+ 1 323.9642 -2.03 + 324.9723 C13H10IO2+ 1 324.972 1.05 + 333.9441 C14H7IO2+ 2 333.9485 -13.27 + 334.954 C14H8IO2+ 1 334.9564 -7.09 + 335.9617 C14H9IO2+ 1 335.9642 -7.44 + 338.9531 C13H8IO3+ 1 338.9513 5.44 + 349.969 C14H9INO2+ 1 349.9673 4.93 + 350.9751 C14H10INO2+ 1 350.9751 0.2 + 351.9814 C14H11INO2+ 1 351.9829 -4.33 + 352.969 C14H10IO3+ 1 352.9669 5.96 + 353.9723 C14H11IO3+ 1 353.9747 -6.85 + 358.8356 C6H3I2NO+ 3 358.8299 16.08 + 359.8511 C7H6I2O+ 2 359.8503 2.28 + 361.939 C15H7IO3+ 2 361.9434 -12.34 + 362.951 C15H8IO3+ 1 362.9513 -0.8 + 370.8714 C8H7I2N+ 3 370.8662 13.98 + 380.9634 C15H10IO4+ 1 380.9618 4.06 + 433.8669 C13H8I2O+ 2 433.8659 2.21 + 435.8425 C12H6I2O2+ 2 435.8452 -6.24 + 437.8579 C12H8I2O2+ 2 437.8608 -6.71 + 438.859 C11H7I2NO2+ 2 438.8561 6.66 + 448.8517 C13H7I2O2+ 2 448.853 -3.01 + 450.8655 C13H9I2O2+ 2 450.8687 -6.97 + 451.8759 C13H10I2O2+ 2 451.8765 -1.37 + 452.8764 C12H9I2NO2+ 2 452.8717 10.29 + 461.873 C10H10I2NO4+ 2 461.8694 7.94 + 462.8673 C14H9I2O2+ 3 462.8687 -3.01 + 465.8554 C13H8I2O3+ 1 465.8557 -0.76 + 466.859 C13H9I2O3+ 2 466.8636 -9.72 + 477.8779 C14H10I2NO2+ 1 477.8796 -3.4 + 478.8859 C14H11I2NO2+ 1 478.8874 -2.99 + 479.8867 C14H12I2NO2+ 1 479.8952 -17.78 + 506.8553 C15H9I2O4+ 2 506.8585 -6.19 + 507.8592 C14H8I2NO4+ 2 507.8537 10.81 + 588.7682 C14H8I3O2+ 2 588.7653 4.96 + 592.7532 C12H6I3NO3+ 2 592.7476 9.37 + 605.7909 C14H11I3NO2+ 2 605.7918 -1.61 + 606.7912 C14H12I3NO2+ 1 606.7997 -13.91 +PK$NUM_PEAK: 98 +PK$PEAK: m/z int. rel.int. + 74.0239 71.1 17 + 84.0804 137.4 33 + 90.0455 52.8 12 + 92.024 70.9 17 + 104.0493 344.1 84 + 105.0581 185.9 45 + 106.0431 210.9 51 + 108.0204 170.8 41 + 117.0567 230.7 56 + 118.0657 213.7 52 + 128.0607 143.4 34 + 132.0174 34 8 + 132.0438 117.5 28 + 147.0627 110.2 26 + 155.0492 82.7 20 + 160.0157 416.7 101 + 165.0697 39 9 + 180.0559 241.7 59 + 183.0406 167.2 40 + 184.0528 2135.1 521 + 185.0595 139.5 34 + 196.0782 84.2 20 + 197.0586 1542.8 376 + 198.0676 2566.6 626 + 206.0558 42.4 10 + 208.0497 293.2 71 + 209.0635 30.3 7 + 210.0659 57.1 13 + 211.0397 264.9 64 + 212.0455 232.6 56 + 216.9498 433.7 105 + 219.9372 589.5 143 + 220.9408 131 31 + 223.0631 333 81 + 224.0705 1314.9 321 + 225.0791 3125.1 762 + 226.064 649.8 158 + 231.9606 123.9 30 + 232.9438 320.8 78 + 233.9439 64.4 15 + 234.9222 138.1 33 + 235.9325 38.4 9 + 236.0471 40.1 9 + 243.9308 35.8 8 + 243.9626 102.2 24 + 245.9404 122.5 29 + 253.0466 195.7 47 + 254.0568 1381.6 337 + 255.0617 123.5 30 + 259.9548 794.9 194 + 262.9822 228 55 + 286.918 211.7 51 + 287.9297 122.1 29 + 294.9565 89 21 + 295.9609 59 14 + 306.96 386 94 + 307.9624 30.6 7 + 309.9421 78.3 19 + 318.985 96.2 23 + 322.9557 165.7 40 + 323.9635 489.6 119 + 324.9723 1419.3 346 + 333.9441 117 28 + 334.954 544.5 132 + 335.9617 376.3 91 + 338.9531 34 8 + 349.969 113.7 27 + 350.9751 698 170 + 351.9814 504.5 123 + 352.969 515.8 125 + 353.9723 63.1 15 + 358.8356 100.8 24 + 359.8511 44.5 10 + 361.939 137.5 33 + 362.951 117.9 28 + 370.8714 116 28 + 380.9634 324.1 79 + 433.8669 38.2 9 + 435.8425 137.2 33 + 437.8579 271.9 66 + 438.859 40.4 9 + 448.8517 79.2 19 + 450.8655 2151.3 525 + 451.8759 1200.3 293 + 452.8764 90.1 21 + 461.873 238 58 + 462.8673 216.3 52 + 465.8554 1087 265 + 466.859 61.5 15 + 477.8779 441.6 107 + 478.8859 4092.1 999 + 479.8867 309.4 75 + 506.8553 162.6 39 + 507.8592 158.2 38 + 588.7682 37 9 + 592.7532 210.4 51 + 605.7909 1871.8 456 + 606.7912 116.1 28 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105626_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105626_9C9C.txt new file mode 100644 index 00000000000..0374ddcaf85 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105626_9C9C.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105626_9C9C +RECORD_TITLE: Liothyronine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1056 +CH$NAME: Liothyronine +CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C15H12I3NO4 +CH$EXACT_MASS: 650.7901 +CH$SMILES: N[C@@H](CC1=CC(I)=C(OC2=CC=C(O)C(I)=C2)C(I)=C1)C(O)=O +CH$IUPAC: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 +CH$LINK: CAS 5714-08-9 +CH$LINK: CHEBI 18258 +CH$LINK: KEGG D08128 +CH$LINK: PUBCHEM CID:5920 +CH$LINK: INCHIKEY AUYYCJSJGJYCDS-LBPRGKRZSA-N +CH$LINK: CHEMSPIDER 5707 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1683 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 649.7827 +MS$FOCUSED_ION: PRECURSOR_M/Z 649.7828 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 315384 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004i-0900000000-c584501b5434dce411b0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0091 C2H2NO2- 1 72.0091 -0.38 + 126.9045 I- 1 126.905 -3.85 + 222.0506 C14H8NO2- 1 222.0561 -24.52 + 254.8167 HI2- 1 254.8173 -2.33 + 322.9576 C13H8IO2- 1 322.9575 0.51 + 334.953 C14H8IO2- 2 334.9575 -13.19 + 350.9816 C14H10INO2- 1 350.9762 15.39 + 448.8541 C13H7I2O2- 2 448.8541 -0.11 + 449.8551 C12H6I2NO2- 2 449.8493 12.82 + 461.8614 C14H8I2O2- 2 461.8619 -1.09 + 476.8481 C14H7I2O3- 2 476.849 -1.92 + 505.8503 C15H8I2O4- 2 505.8518 -2.8 + 632.7618 C15H8I3O4- 1 632.7562 8.86 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 72.0091 2961.4 51 + 126.9045 57960.7 999 + 222.0506 69.3 1 + 254.8167 176.6 3 + 322.9576 169 2 + 334.953 168.2 2 + 350.9816 72.6 1 + 448.8541 1683.2 29 + 449.8551 167.6 2 + 461.8614 387.1 6 + 476.8481 171.8 2 + 505.8503 511.4 8 + 632.7618 111.9 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105626_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105626_9CB7.txt new file mode 100644 index 00000000000..42c963bcc14 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105626_9CB7.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105626_9CB7 +RECORD_TITLE: Liothyronine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1056 +CH$NAME: Liothyronine +CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C15H12I3NO4 +CH$EXACT_MASS: 650.7901 +CH$SMILES: N[C@@H](CC1=CC(I)=C(OC2=CC=C(O)C(I)=C2)C(I)=C1)C(O)=O +CH$IUPAC: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 +CH$LINK: CAS 5714-08-9 +CH$LINK: CHEBI 18258 +CH$LINK: KEGG D08128 +CH$LINK: PUBCHEM CID:5920 +CH$LINK: INCHIKEY AUYYCJSJGJYCDS-LBPRGKRZSA-N +CH$LINK: CHEMSPIDER 5707 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1692 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 649.7826 +MS$FOCUSED_ION: PRECURSOR_M/Z 649.7828 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 512805 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0300009000-0944f2a56452e92a0fde +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0088 C2H2NO2- 1 72.0091 -4.07 + 126.9039 I- 1 126.905 -9.16 + 190.8811 IO4- 1 190.8847 -18.55 + 222.0599 C14H8NO2- 1 222.0561 17.19 + 349.9638 C14H9INO2- 1 349.9684 -13.06 + 350.9731 C14H10INO2- 1 350.9762 -8.71 + 357.9314 C15H5INO2- 1 357.937 -15.67 + 375.9453 C15H7INO3- 1 375.9476 -6.14 + 393.9537 C15H9INO4- 1 393.9582 -11.47 + 448.8545 C13H7I2O2- 2 448.8541 0.83 + 449.7145 C3HI3O2- 1 449.7116 6.41 + 449.8648 C13H8I2O2- 2 449.8619 6.43 + 450.8601 C12H7I2NO2- 2 450.8572 6.47 + 461.8587 C14H8I2O2- 2 461.8619 -6.95 + 463.7429 CH7I3O4- 3 463.7484 -11.82 + 475.859 C14H8I2NO2- 1 475.865 -12.52 + 477.877 C14H10I2NO2- 1 477.8806 -7.61 + 478.8846 C14H11I2NO2- 1 478.8885 -8.01 + 504.833 C14H5I2NO4- 2 504.8314 3.28 + 505.8498 C15H8I2O4- 2 505.8518 -3.83 + 506.8574 C15H9I2O4- 2 506.8596 -4.34 + 513.7654 C8H7I3NO- 2 513.7667 -2.6 + 521.869 C15H10I2NO4- 1 521.8705 -2.81 + 522.8785 C15H11I2NO4- 1 522.8783 0.4 + 575.7612 C13H7I3O2- 2 575.7586 4.65 + 576.7665 C13H8I3O2- 3 576.7664 0.25 + 577.7705 C13H9I3O2- 3 577.7742 -6.52 + 632.7558 C15H8I3O4- 2 632.7562 -0.71 + 633.7607 C15H9I3O4- 2 633.7641 -5.22 + 634.763 C14H8I3NO4- 2 634.7593 5.82 + 649.7826 C15H11I3NO4- 1 649.7828 -0.24 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 72.0088 3456.9 83 + 126.9039 20062.6 485 + 190.8811 98.2 2 + 222.0599 92.1 2 + 349.9638 118.3 2 + 350.9731 203.8 4 + 357.9314 43.5 1 + 375.9453 142 3 + 393.9537 49.8 1 + 448.8545 1553.2 37 + 449.7145 81.8 1 + 449.8648 56 1 + 450.8601 81.9 1 + 461.8587 69.2 1 + 463.7429 57 1 + 475.859 49.8 1 + 477.877 766.3 18 + 478.8846 786.2 19 + 504.833 101.1 2 + 505.8498 1364.1 33 + 506.8574 147.4 3 + 513.7654 152.6 3 + 521.869 202.1 4 + 522.8785 1986.2 48 + 575.7612 60.8 1 + 576.7665 954.4 23 + 577.7705 102.7 2 + 632.7558 14697.3 355 + 633.7607 1118.5 27 + 634.763 41.9 1 + 649.7826 41289.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105626_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105626_B8BB.txt new file mode 100644 index 00000000000..6c167ecc103 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105626_B8BB.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105626_B8BB +RECORD_TITLE: Liothyronine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1056 +CH$NAME: Liothyronine +CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3-iodophenoxy)-3,5-diiodophenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C15H12I3NO4 +CH$EXACT_MASS: 650.7901 +CH$SMILES: N[C@@H](CC1=CC(I)=C(OC2=CC=C(O)C(I)=C2)C(I)=C1)C(O)=O +CH$IUPAC: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1 +CH$LINK: CAS 5714-08-9 +CH$LINK: CHEBI 18258 +CH$LINK: KEGG D08128 +CH$LINK: PUBCHEM CID:5920 +CH$LINK: INCHIKEY AUYYCJSJGJYCDS-LBPRGKRZSA-N +CH$LINK: CHEMSPIDER 5707 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1699 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.166 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 649.7815 +MS$FOCUSED_ION: PRECURSOR_M/Z 649.7828 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 941563 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004i-1900113000-efd85c939e77d13af87a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0091 C2H2NO2- 1 72.0091 0.57 + 126.9045 I- 1 126.905 -4.34 + 156.9132 CH2IO- 1 156.9156 -15.02 + 222.0525 C14H8NO2- 1 222.0561 -15.82 + 254.8198 HI2- 1 254.8173 9.63 + 349.9679 C14H9INO2- 1 349.9684 -1.15 + 350.976 C14H10INO2- 1 350.9762 -0.44 + 351.9761 C14H11INO2- 1 351.984 -22.57 + 359.8157 C6H2I2O2- 2 359.815 2.07 + 393.9544 C15H9INO4- 1 393.9582 -9.69 + 398.8377 C9H5I2O2- 2 398.8384 -1.89 + 435.8517 C8H8I2NO4- 2 435.8548 -7.21 + 436.8407 C11H5I2NO2- 2 436.8415 -1.99 + 448.8532 C13H7I2O2- 2 448.8541 -2 + 449.8627 C13H8I2O2- 2 449.8619 1.74 + 461.8606 C14H8I2O2- 3 461.8619 -2.96 + 462.8657 C14H9I2O2- 2 462.8697 -8.78 + 475.8646 C14H8I2NO2- 1 475.865 -0.88 + 476.8436 C14H7I2O3- 2 476.849 -11.36 + 477.8822 C14H10I2NO2- 1 477.8806 3.19 + 478.8833 C14H11I2NO2- 1 478.8885 -10.74 + 504.8446 C15H7I2O4- 1 504.8439 1.41 + 505.8512 C15H8I2O4- 2 505.8518 -1.03 + 506.8548 C15H9I2O4- 2 506.8596 -9.4 + 521.8682 C15H10I2NO4- 1 521.8705 -4.3 + 522.8755 C15H11I2NO4- 1 522.8783 -5.45 + 576.7648 C13H8I3O2- 3 576.7664 -2.76 + 588.7677 C14H8I3O2- 3 588.7664 2.15 + 604.7621 C14H8I3O3- 2 604.7613 1.34 + 632.7554 C15H8I3O4- 2 632.7562 -1.36 + 633.7579 C15H9I3O4- 2 633.7641 -9.64 + 649.7825 C15H11I3NO4- 1 649.7828 -0.41 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 72.0091 12043.2 123 + 126.9045 97523.6 999 + 156.9132 105.6 1 + 222.0525 193 1 + 254.8198 159.2 1 + 349.9679 522 5 + 350.976 700 7 + 351.9761 146.2 1 + 359.8157 136.6 1 + 393.9544 138.4 1 + 398.8377 248.2 2 + 435.8517 241.9 2 + 436.8407 122.2 1 + 448.8532 9934.6 101 + 449.8627 682.1 6 + 461.8606 381 3 + 462.8657 300.6 3 + 475.8646 123.2 1 + 476.8436 340.7 3 + 477.8822 572.7 5 + 478.8833 684.4 7 + 504.8446 180 1 + 505.8512 7470 76 + 506.8548 857.8 8 + 521.8682 568.8 5 + 522.8755 2312.8 23 + 576.7648 1544.3 15 + 588.7677 207.3 2 + 604.7621 120.9 1 + 632.7554 22761.3 233 + 633.7579 2387.8 24 + 649.7825 13537.4 138 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105726_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105726_9C9C.txt new file mode 100644 index 00000000000..0e7a13e9f72 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105726_9C9C.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105726_9C9C +RECORD_TITLE: Lithocholic acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1057 +CH$NAME: Lithocholic acid +CH$NAME: 3a-Hydroxycholanoic acid +CH$NAME: (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H40O3 +CH$EXACT_MASS: 376.2977 +CH$SMILES: [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2C[C@H](O)CC[C@]12C +CH$IUPAC: InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16?,17-,18+,19-,20+,21+,23+,24-/m1/s1 +CH$LINK: CHEBI 180957 +CH$LINK: PUBCHEM CID:11740284 +CH$LINK: INCHIKEY SMEROWZSTRWXGI-YPLGJCPNSA-N +CH$LINK: CHEMSPIDER 9914991 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 83-1670 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.166 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 375.2907 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.2905 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 53846 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004i-0009000000-0479b5a191abb9478cc3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 167.0697 C9H11O3- 1 167.0714 -10.19 + 177.0904 C11H13O2- 1 177.0921 -9.38 + 211.0728 C14H11O2- 1 211.0765 -17.29 + 220.1453 C14H20O2- 1 220.1469 -6.98 + 221.1532 C14H21O2- 1 221.1547 -6.9 + 232.1131 C14H16O3- 1 232.1105 11.25 + 357.2772 C24H37O2- 1 357.2799 -7.49 + 375.29 C24H39O3- 1 375.2905 -1.14 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 167.0697 191.5 23 + 177.0904 56.8 7 + 211.0728 142.2 17 + 220.1453 154.9 19 + 221.1532 242.2 30 + 232.1131 31 3 + 357.2772 62.7 7 + 375.29 7983.3 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105727_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105727_9CB7.txt new file mode 100644 index 00000000000..b315ccbb676 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105727_9CB7.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105727_9CB7 +RECORD_TITLE: Lithocholic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1057 +CH$NAME: Lithocholic acid +CH$NAME: 3a-Hydroxycholanoic acid +CH$NAME: (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H40O3 +CH$EXACT_MASS: 376.2977 +CH$SMILES: [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2C[C@H](O)CC[C@]12C +CH$IUPAC: InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16?,17-,18+,19-,20+,21+,23+,24-/m1/s1 +CH$LINK: CHEBI 180957 +CH$LINK: PUBCHEM CID:11740284 +CH$LINK: INCHIKEY SMEROWZSTRWXGI-YPLGJCPNSA-N +CH$LINK: CHEMSPIDER 9914991 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1660 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.151 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 375.2915 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.2905 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 445004 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004i-0009000000-19cddc2aa26ed0962301 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0144 C3H3O2- 1 71.0139 8.17 + 192.1123 C12H16O2- 1 192.1156 -16.96 + 212.0683 C17H8- 1 212.0631 24.35 + 221.1552 C14H21O2- 1 221.1547 2.18 + 283.9943 C21O2- 1 283.9904 13.71 + 375.2912 C24H39O3- 1 375.2905 1.85 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 71.0144 173.3 2 + 192.1123 91 1 + 212.0683 174.7 2 + 221.1552 150.9 2 + 283.9943 109.8 1 + 375.2912 73476.7 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105727_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105727_B8BB.txt new file mode 100644 index 00000000000..66eacb8186e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105727_B8BB.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105727_B8BB +RECORD_TITLE: Lithocholic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1057 +CH$NAME: Lithocholic acid +CH$NAME: 3a-Hydroxycholanoic acid +CH$NAME: (4R)-4-[(3R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H40O3 +CH$EXACT_MASS: 376.2977 +CH$SMILES: [H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2C[C@H](O)CC[C@]12C +CH$IUPAC: InChI=1S/C24H40O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16?,17-,18+,19-,20+,21+,23+,24-/m1/s1 +CH$LINK: CHEBI 180957 +CH$LINK: PUBCHEM CID:11740284 +CH$LINK: INCHIKEY SMEROWZSTRWXGI-YPLGJCPNSA-N +CH$LINK: CHEMSPIDER 9914991 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 93-1647 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 357.1913 +MS$FOCUSED_ION: PRECURSOR_M/Z 375.2905 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 352732 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004i-0009000000-e433255e6f81ccbeeebb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 115.0752 C6H11O2- 1 115.0765 -10.85 + 211.0737 C14H11O2- 1 211.0765 -13.18 + 212.0795 C14H12O2- 1 212.0843 -22.49 + 221.152 C14H21O2- 1 221.1547 -12.02 + 256.2404 C16H32O2- 1 256.2408 -1.42 + 275.1654 C17H23O3- 1 275.1653 0.43 + 306.197 C22H26O- 1 306.1989 -6.32 + 375.2918 C24H39O3- 1 375.2905 3.44 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 115.0752 148.1 2 + 211.0737 73.4 1 + 212.0795 295.7 5 + 221.152 197.8 3 + 256.2404 70.8 1 + 275.1654 58 1 + 306.197 75.3 1 + 375.2918 55757.8 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105812_1273.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105812_1273.txt new file mode 100644 index 00000000000..4337e94d675 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105812_1273.txt @@ -0,0 +1,258 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105812_1273 +RECORD_TITLE: Lithocholyltaurine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1058 +CH$NAME: Lithocholyltaurine +CH$NAME: Taurolithocholic acid +CH$NAME: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C26H45NO5S +CH$EXACT_MASS: 483.3018 +CH$SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O +CH$IUPAC: InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 +CH$LINK: CAS 516-90-5 +CH$LINK: CHEBI 36259 +CH$LINK: KEGG C02592 +CH$LINK: LIPIDMAPS LMST05040003 +CH$LINK: PUBCHEM CID:439763 +CH$LINK: INCHIKEY QBYUNVOYXHFVKC-GBURMNQMSA-N +CH$LINK: CHEMSPIDER 388820 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-468 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.183 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 415.2129 +MS$FOCUSED_ION: PRECURSOR_M/Z 466.2986 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 95467 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00vi-1944200000-ec5e25346c1ec3106d9c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0543 C6H7+ 1 79.0542 0.34 + 81.0697 C6H9+ 1 81.0699 -2.76 + 83.0841 C6H11+ 1 83.0855 -17.26 + 93.0682 C7H9+ 1 93.0699 -18.54 + 95.0843 C7H11+ 1 95.0855 -13.18 + 97.103 C4H17S+ 2 97.1045 -15.82 + 102.0885 C2H14O4+ 1 102.0887 -1.16 + 107.0847 C8H11+ 1 107.0855 -7.53 + 109.1008 C8H13+ 1 109.1012 -3.01 + 121.1006 C9H13+ 1 121.1012 -4.64 + 122.1016 C5H16NS+ 1 122.0998 15.1 + 123.08 C8H11O+ 1 123.0804 -3.61 + 123.1143 C9H15+ 1 123.1168 -20.41 + 126.0215 C2H8NO3S+ 2 126.0219 -3.42 + 131.0829 C10H11+ 1 131.0855 -19.71 + 133.1014 C10H13+ 2 133.1012 1.52 + 135.0799 C9H11O+ 1 135.0804 -3.94 + 135.1156 C10H15+ 1 135.1168 -8.95 + 136.1184 C6H18NS+ 1 136.1154 21.66 + 137.0966 C9H13O+ 2 137.0961 3.61 + 137.1322 C10H17+ 1 137.1325 -2.02 + 145.1013 C11H13+ 2 145.1012 0.63 + 147.1172 C11H15+ 2 147.1168 2.22 + 149.1291 C11H17+ 1 149.1325 -22.62 + 159.1161 C12H15+ 1 159.1168 -4.42 + 160.1174 C8H18NS+ 1 160.1154 12.27 + 161.1299 C12H17+ 1 161.1325 -15.92 + 162.1329 C8H20NS+ 1 162.1311 11.37 + 163.1101 C11H15O+ 1 163.1117 -9.81 + 163.148 C12H19+ 2 163.1481 -0.72 + 164.1142 C7H18NOS+ 1 164.1104 23.14 + 166.159 C11H20N+ 4 166.159 -0.24 + 173.132 C13H17+ 2 173.1325 -2.66 + 175.1452 C13H19+ 1 175.1481 -16.88 + 177.1268 C12H17O+ 2 177.1274 -3.42 + 177.1635 C13H21+ 2 177.1638 -1.44 + 178.1313 C12H18O+ 1 178.1352 -21.76 + 178.1635 C9H24NS+ 3 178.1624 6.06 + 179.1402 C12H19O+ 1 179.143 -15.66 + 180.0307 C8H6NO4+ 2 180.0291 8.94 + 184.1645 C8H24O4+ 1 184.1669 -12.89 + 185.132 C14H17+ 2 185.1325 -2.77 + 187.1478 C14H19+ 2 187.1481 -1.66 + 188.1526 C14H20+ 1 188.156 -17.58 + 189.1625 C14H21+ 2 189.1638 -6.97 + 191.1407 C13H19O+ 1 191.143 -12.16 + 199.1515 C12H23S+ 2 199.1515 -0.05 + 201.1633 C15H21+ 2 201.1638 -2.16 + 203.1761 C15H23+ 1 203.1794 -16.18 + 205.1592 C14H21O+ 2 205.1587 2.42 + 206.0448 C10H8NO4+ 2 206.0448 0.3 + 208.0615 C10H10NO4+ 2 208.0604 4.92 + 213.1624 C16H21+ 2 213.1638 -6.55 + 215.1798 C16H23+ 2 215.1794 1.56 + 219.1726 C15H23O+ 2 219.1743 -8.09 + 219.2376 C10H35O2S+ 2 219.2352 10.82 + 222.0771 C11H12NO4+ 2 222.0761 4.37 + 225.1624 C17H21+ 2 225.1638 -6.06 + 227.1287 C12H19O4+ 4 227.1278 4.03 + 227.1783 C17H23+ 2 227.1794 -5.18 + 228.236 C11H34NOS+ 3 228.2356 2.03 + 229.1986 C14H29S+ 3 229.1984 0.45 + 231.1747 C16H23O+ 2 231.1743 1.62 + 232.1781 C16H24O+ 2 232.1822 -17.36 + 233.221 C13H31NS+ 2 233.2172 16.28 + 243.2119 C18H27+ 2 243.2107 4.69 + 245.1892 C17H25O+ 2 245.19 -3.33 + 245.2247 C18H29+ 2 245.2264 -6.88 + 259.2038 C18H27O+ 2 259.2056 -7.22 + 260.093 C14H14NO4+ 3 260.0917 4.89 + 262.1092 C11H20NO4S+ 2 262.1108 -6.05 + 276.1335 C16H20O4+ 3 276.1356 -7.47 + 283.2583 C14H37NO2S+ 2 283.254 15.34 + 287.2777 C18H39S+ 3 287.2767 3.37 + 288.1287 C13H22NO4S+ 3 288.1264 8.06 + 290.0302 C17H8NO2S+ 3 290.027 10.9 + 290.1409 C13H24NO4S+ 2 290.1421 -4.07 + 299.2342 C21H31O+ 3 299.2369 -9.3 + 299.2666 C18H37NS+ 4 299.2641 8.28 + 302.1409 C14H24NO4S+ 3 302.1421 -3.73 + 304.1537 C17H22NO4+ 3 304.1543 -1.98 + 305.163 C17H23NO4+ 3 305.1622 2.75 + 313.2833 C19H39NS+ 4 313.2798 11.37 + 316.1588 C15H26NO4S+ 2 316.1577 3.44 + 317.1609 C18H23NO4+ 4 317.1622 -3.96 + 318.1727 C15H28NO4S+ 3 318.1734 -2.02 + 319.1799 C15H29NO4S+ 3 319.1812 -3.98 + 323.2732 C24H35+ 2 323.2733 -0.41 + 324.2748 C20H38NS+ 4 324.2719 8.74 + 330.1733 C16H28NO4S+ 2 330.1734 -0.24 + 341.2854 C24H37O+ 3 341.2839 4.38 + 342.2908 C24H38O+ 3 342.2917 -2.77 + 344.1846 C20H26NO4+ 4 344.1856 -2.98 + 345.1849 C24H25O2+ 3 345.1849 -0.16 + 352.1891 C22H26NO3+ 4 352.1907 -4.5 + 356.1866 C21H26NO4+ 3 356.1856 2.58 + 366.3353 C23H44NO2+ 1 366.3367 -3.66 + 367.1516 C26H23S+ 3 367.1515 0.15 + 370.2038 C19H32NO4S+ 3 370.2047 -2.4 + 384.221 C20H34NO4S+ 4 384.2203 1.68 + 385.1783 C26H25O3+ 4 385.1798 -4 + 386.2961 C26H42S+ 3 386.3002 -10.54 + 400.2501 C21H38NO4S+ 3 400.2516 -3.67 + 466.2997 C26H44NO4S+ 1 466.2986 2.35 +PK$NUM_PEAK: 104 +PK$PEAK: m/z int. rel.int. + 79.0543 214.8 73 + 81.0697 615 211 + 83.0841 301.3 103 + 93.0682 191.9 65 + 95.0843 543.6 186 + 97.103 114.9 39 + 102.0885 93.4 32 + 107.0847 196.3 67 + 109.1008 404.8 139 + 121.1006 680 233 + 122.1016 116.8 40 + 123.08 233.5 80 + 123.1143 201.3 69 + 126.0215 2488.4 855 + 131.0829 125.5 43 + 133.1014 419 144 + 135.0799 192 66 + 135.1156 1254.4 431 + 136.1184 52.2 17 + 137.0966 96.1 33 + 137.1322 51.4 17 + 145.1013 228 78 + 147.1172 240.3 82 + 149.1291 63.4 21 + 159.1161 189.2 65 + 160.1174 40.4 13 + 161.1299 259.9 89 + 162.1329 97.4 33 + 163.1101 216.8 74 + 163.148 410.5 141 + 164.1142 74.9 25 + 166.159 119.2 40 + 173.132 65.8 22 + 175.1452 22.2 7 + 177.1268 663.8 228 + 177.1635 246.7 84 + 178.1313 201.1 69 + 178.1635 233.5 80 + 179.1402 43.9 15 + 180.0307 154.8 53 + 184.1645 96.5 33 + 185.132 60.1 20 + 187.1478 159 54 + 188.1526 71 24 + 189.1625 279 95 + 191.1407 99.3 34 + 199.1515 174 59 + 201.1633 201.4 69 + 203.1761 229.7 79 + 205.1592 107.5 36 + 206.0448 138.3 47 + 208.0615 424.3 145 + 213.1624 275.6 94 + 215.1798 267.6 92 + 219.1726 123.8 42 + 219.2376 67.5 23 + 222.0771 89.9 30 + 225.1624 102.8 35 + 227.1287 39.1 13 + 227.1783 263.4 90 + 228.236 86.2 29 + 229.1986 193.7 66 + 231.1747 126.6 43 + 232.1781 63.8 21 + 233.221 92.1 31 + 243.2119 50 17 + 245.1892 202.6 69 + 245.2247 124.3 42 + 259.2038 149.3 51 + 260.093 184.9 63 + 262.1092 211.2 72 + 276.1335 42.3 14 + 283.2583 239.8 82 + 287.2777 116.4 40 + 288.1287 366 125 + 290.0302 115.4 39 + 290.1409 411.1 141 + 299.2342 151.3 52 + 299.2666 132 45 + 302.1409 264 90 + 304.1537 125.3 43 + 305.163 245 84 + 313.2833 157.1 54 + 316.1588 267.6 92 + 317.1609 93.8 32 + 318.1727 37 12 + 319.1799 86.6 29 + 323.2732 1321.3 454 + 324.2748 129.7 44 + 330.1733 232.8 80 + 341.2854 1568.4 539 + 342.2908 93.1 32 + 344.1846 107 36 + 345.1849 60.2 20 + 352.1891 112 38 + 356.1866 109.7 37 + 366.3353 110.7 38 + 367.1516 117.3 40 + 370.2038 225.5 77 + 384.221 212.7 73 + 385.1783 97 33 + 386.2961 37.6 12 + 400.2501 82.2 28 + 466.2997 2904.9 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105812_E098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105812_E098.txt new file mode 100644 index 00000000000..b3f790b2438 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105812_E098.txt @@ -0,0 +1,178 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105812_E098 +RECORD_TITLE: Lithocholyltaurine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1058 +CH$NAME: Lithocholyltaurine +CH$NAME: Taurolithocholic acid +CH$NAME: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C26H45NO5S +CH$EXACT_MASS: 483.3018 +CH$SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O +CH$IUPAC: InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 +CH$LINK: CAS 516-90-5 +CH$LINK: CHEBI 36259 +CH$LINK: KEGG C02592 +CH$LINK: LIPIDMAPS LMST05040003 +CH$LINK: PUBCHEM CID:439763 +CH$LINK: INCHIKEY QBYUNVOYXHFVKC-GBURMNQMSA-N +CH$LINK: CHEMSPIDER 388820 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-1120 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.184 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 415.2121 +MS$FOCUSED_ION: PRECURSOR_M/Z 466.2986 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 98427 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014i-0423900000-035d83b698157d287491 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0529 C6H7+ 1 79.0542 -16.77 + 81.0695 C6H9+ 1 81.0699 -4.07 + 83.0851 C6H11+ 1 83.0855 -5.31 + 107.0844 C8H11+ 1 107.0855 -10.93 + 109.1007 C8H13+ 1 109.1012 -4.07 + 121.0999 C9H13+ 1 121.1012 -10.32 + 123.1145 C9H15+ 1 123.1168 -19.3 + 126.022 C2H8NO3S+ 1 126.0219 0.33 + 135.1165 C10H15+ 1 135.1168 -2.67 + 137.1261 C6H19NS+ 1 137.1233 20.51 + 144.0933 C11H12+ 2 144.0934 -0.15 + 149.1329 C11H17+ 2 149.1325 3.1 + 159.115 C12H15+ 1 159.1168 -11.59 + 161.1352 C9H21S+ 2 161.1358 -3.74 + 163.1458 C12H19+ 1 163.1481 -14.44 + 173.1312 C13H17+ 1 173.1325 -7.13 + 177.1624 C13H21+ 1 177.1638 -7.77 + 178.1298 C8H20NOS+ 1 178.126 21.13 + 179.1481 C9H23OS+ 2 179.1464 9.42 + 184.165 C8H24O4+ 2 184.1669 -10.45 + 187.149 C14H19+ 2 187.1481 4.48 + 189.1622 C14H21+ 1 189.1638 -8.31 + 191.1445 C13H19O+ 2 191.143 7.57 + 201.1626 C15H21+ 2 201.1638 -5.75 + 205.1558 C14H21O+ 1 205.1587 -14.2 + 208.0659 C7H14NO4S+ 1 208.0638 9.95 + 209.1362 C13H21S+ 3 209.1358 1.66 + 213.1617 C16H21+ 1 213.1638 -9.7 + 217.1928 C16H25+ 1 217.1951 -10.6 + 227.1838 C14H27S+ 3 227.1828 4.22 + 229.1979 C14H29S+ 2 229.1984 -2.56 + 231.1709 C16H23O+ 1 231.1743 -14.81 + 231.2095 C17H27+ 2 231.2107 -5.48 + 233.1854 C12H27NOS+ 2 233.1808 19.7 + 236.0912 C12H14NO4+ 3 236.0917 -2.21 + 250.1151 C10H20NO4S+ 2 250.1108 17.29 + 259.2047 C18H27O+ 2 259.2056 -3.53 + 262.1072 C14H16NO4+ 3 262.1074 -0.89 + 274.1078 C15H16NO4+ 3 274.1074 1.39 + 276.0713 C14H14NO3S+ 3 276.0689 8.77 + 276.128 C12H22NO4S+ 2 276.1264 5.86 + 278.1411 C12H24NO4S+ 2 278.1421 -3.28 + 288.1246 C16H18NO4+ 3 288.123 5.42 + 290.1362 C16H20NO4+ 4 290.1387 -8.66 + 299.2766 C19H39S+ 3 299.2767 -0.22 + 302.1426 C14H24NO4S+ 2 302.1421 1.79 + 304.1564 C14H26NO4S+ 3 304.1577 -4.44 + 316.1548 C18H22NO4+ 3 316.1543 1.47 + 317.1594 C19H25O2S+ 4 317.157 7.55 + 318.1717 C15H28NO4S+ 3 318.1734 -5.05 + 323.2737 C24H35+ 2 323.2733 1.14 + 324.277 C24H36+ 4 324.2812 -12.92 + 328.1568 C16H26NO4S+ 3 328.1577 -2.81 + 330.1744 C16H28NO4S+ 3 330.1734 3.25 + 341.2841 C24H37O+ 3 341.2839 0.59 + 342.2833 C20H40NOS+ 5 342.2825 2.21 + 344.1865 C20H26NO4+ 3 344.1856 2.55 + 358.2029 C21H28NO4+ 3 358.2013 4.56 + 370.2045 C19H32NO4S+ 3 370.2047 -0.42 + 384.2207 C20H34NO4S+ 4 384.2203 1.14 + 385.2664 C21H39NO3S+ 3 385.2645 4.77 + 386.2877 C25H40NS+ 3 386.2876 0.16 + 448.2814 C26H42NO3S+ 1 448.288 -14.66 + 466.2986 C26H44NO4S+ 1 466.2986 0.01 +PK$NUM_PEAK: 64 +PK$PEAK: m/z int. rel.int. + 79.0529 256.3 23 + 81.0695 109.2 9 + 83.0851 189.5 17 + 107.0844 75.3 6 + 109.1007 288.4 26 + 121.0999 210.5 19 + 123.1145 32.2 2 + 126.022 1981.4 179 + 135.1165 336.6 30 + 137.1261 51.3 4 + 144.0933 74.1 6 + 149.1329 544.9 49 + 159.115 53.3 4 + 161.1352 255.3 23 + 163.1458 161.6 14 + 173.1312 149.1 13 + 177.1624 168.6 15 + 178.1298 49.8 4 + 179.1481 21.2 1 + 184.165 200.3 18 + 187.149 115.4 10 + 189.1622 528.2 47 + 191.1445 67 6 + 201.1626 53.5 4 + 205.1558 42 3 + 208.0659 133.1 12 + 209.1362 87.9 7 + 213.1617 349.3 31 + 217.1928 192.2 17 + 227.1838 30.2 2 + 229.1979 306.5 27 + 231.1709 70.8 6 + 231.2095 261.2 23 + 233.1854 85.9 7 + 236.0912 93.7 8 + 250.1151 248.7 22 + 259.2047 103 9 + 262.1072 99 8 + 274.1078 136.3 12 + 276.0713 148 13 + 276.128 164 14 + 278.1411 29.3 2 + 288.1246 92.4 8 + 290.1362 138.6 12 + 299.2766 40 3 + 302.1426 364.3 32 + 304.1564 237 21 + 316.1548 167.2 15 + 317.1594 77.6 7 + 318.1717 141 12 + 323.2737 694.6 62 + 324.277 127 11 + 328.1568 47 4 + 330.1744 330.7 29 + 341.2841 1579.5 142 + 342.2833 198.2 17 + 344.1865 112.1 10 + 358.2029 168 15 + 370.2045 171.7 15 + 384.2207 223 20 + 385.2664 50 4 + 386.2877 54.6 4 + 448.2814 166.2 15 + 466.2986 11054 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105813_A098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105813_A098.txt new file mode 100644 index 00000000000..72039865b1c --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105813_A098.txt @@ -0,0 +1,178 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105813_A098 +RECORD_TITLE: Lithocholyltaurine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1058 +CH$NAME: Lithocholyltaurine +CH$NAME: Taurolithocholic acid +CH$NAME: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C26H45NO5S +CH$EXACT_MASS: 483.3018 +CH$SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O +CH$IUPAC: InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 +CH$LINK: CAS 516-90-5 +CH$LINK: CHEBI 36259 +CH$LINK: KEGG C02592 +CH$LINK: LIPIDMAPS LMST05040003 +CH$LINK: PUBCHEM CID:439763 +CH$LINK: INCHIKEY QBYUNVOYXHFVKC-GBURMNQMSA-N +CH$LINK: CHEMSPIDER 388820 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-343 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.181 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 415.2126 +MS$FOCUSED_ION: PRECURSOR_M/Z 466.2986 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 58899 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-056s-2910000000-56b180a6469be4901947 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0269 H6O4+ 1 70.0261 11.7 + 79.0545 C6H7+ 1 79.0542 4.05 + 81.0705 C6H9+ 1 81.0699 7.2 + 83.0857 C6H11+ 1 83.0855 2.02 + 91.0543 C7H7+ 1 91.0542 0.49 + 93.069 C7H9+ 1 93.0699 -8.97 + 95.086 C7H11+ 1 95.0855 5.45 + 97.0656 C6H9O+ 1 97.0648 8.8 + 97.0996 C7H13+ 1 97.1012 -16.33 + 98.9765 C3HNOS+ 2 98.9773 -8.73 + 102.0898 C2H14O4+ 2 102.0887 11.19 + 105.0681 C8H9+ 1 105.0699 -16.76 + 106.0634 C4H10O3+ 3 106.0624 8.89 + 107.0869 C8H11+ 2 107.0855 12.95 + 108.9949 C2H5O3S+ 1 108.9954 -4.44 + 109.1014 C8H13+ 1 109.1012 1.61 + 111.2187 C3H29NO2+ 1 111.2193 -5.19 + 119.0847 C9H11+ 1 119.0855 -7.12 + 121.1008 C9H13+ 1 121.1012 -3.26 + 123.1167 C9H15+ 1 123.1168 -0.89 + 126.0222 C2H8NO3S+ 1 126.0219 1.81 + 127.0235 C6H7OS+ 2 127.0212 18.22 + 131.0869 C10H11+ 2 131.0855 10.76 + 133.1002 C10H13+ 1 133.1012 -7.39 + 135.0821 C9H11O+ 2 135.0804 12.23 + 135.1173 C10H15+ 2 135.1168 3.57 + 137.0953 C9H13O+ 1 137.0961 -5.77 + 141.068 C11H9+ 1 141.0699 -13.02 + 145.1017 C11H13+ 2 145.1012 3.67 + 147.1189 C8H19S+ 2 147.1202 -9.05 + 149.1321 C11H17+ 2 149.1325 -2.38 + 150.1348 C7H20NS+ 1 150.1311 24.56 + 157.1008 C12H13+ 2 157.1012 -2.31 + 159.115 C12H15+ 1 159.1168 -11.54 + 163.1496 C12H19+ 2 163.1481 9.29 + 165.1321 C8H21OS+ 2 165.1308 7.91 + 166.0526 C5H12NO3S+ 2 166.0532 -3.99 + 171.1193 C10H19S+ 2 171.1202 -5.53 + 173.132 C13H17+ 2 173.1325 -2.5 + 175.1457 C13H19+ 1 175.1481 -14.08 + 177.1265 C12H17O+ 2 177.1274 -4.92 + 177.1622 C13H21+ 1 177.1638 -8.82 + 180.0322 C5H10NO4S+ 2 180.0325 -1.57 + 187.1489 C14H19+ 2 187.1481 4.25 + 189.1685 C11H25S+ 2 189.1671 7.24 + 192.0341 C6H10NO4S+ 1 192.0325 8.48 + 194.0489 C6H12NO4S+ 2 194.0482 3.7 + 201.17 C11H23NO2+ 2 201.1723 -11.69 + 202.1022 C10H18O2S+ 2 202.1022 -0.04 + 203.1788 C15H23+ 2 203.1794 -2.97 + 208.0601 C10H10NO4+ 3 208.0604 -1.56 + 213.1609 C16H21+ 1 213.1638 -13.47 + 215.179 C16H23+ 2 215.1794 -1.77 + 219.1755 C15H23O+ 2 219.1743 5.24 + 231.1699 C16H23O+ 2 231.1743 -19.15 + 241.1915 C18H25+ 2 241.1951 -14.86 + 248.0906 C13H14NO4+ 3 248.0917 -4.73 + 278.1368 C15H20NO4+ 4 278.1387 -6.76 + 292.1586 C13H26NO4S+ 2 292.1577 2.93 + 297.2401 C18H33O3+ 4 297.2424 -7.72 + 313.2897 C23H37+ 2 313.289 2.17 + 323.2763 C21H39S+ 3 323.2767 -1.29 + 341.2852 C24H37O+ 3 341.2839 3.7 + 342.2883 C24H38O+ 4 342.2917 -10 +PK$NUM_PEAK: 64 +PK$PEAK: m/z int. rel.int. + 70.0269 131.9 50 + 79.0545 60 23 + 81.0705 805.1 310 + 83.0857 410 157 + 91.0543 399.6 153 + 93.069 264.4 101 + 95.086 644.7 248 + 97.0656 56.2 21 + 97.0996 106.1 40 + 98.9765 76.2 29 + 102.0898 183.8 70 + 105.0681 281.1 108 + 106.0634 102.2 39 + 107.0869 986.9 380 + 108.9949 126.8 48 + 109.1014 775 298 + 111.2187 42 16 + 119.0847 630.4 242 + 121.1008 837.8 322 + 123.1167 63.7 24 + 126.0222 2594.1 999 + 127.0235 141.3 54 + 131.0869 321.7 123 + 133.1002 249 95 + 135.0821 161.4 62 + 135.1173 993.6 382 + 137.0953 73.5 28 + 141.068 81.8 31 + 145.1017 429.1 165 + 147.1189 226 87 + 149.1321 989.3 380 + 150.1348 90.1 34 + 157.1008 82.3 31 + 159.115 240.1 92 + 163.1496 190.1 73 + 165.1321 36 13 + 166.0526 143.7 55 + 171.1193 130.3 50 + 173.132 248.7 95 + 175.1457 204.1 78 + 177.1265 273 105 + 177.1622 119.8 46 + 180.0322 168.2 64 + 187.1489 317 122 + 189.1685 251.2 96 + 192.0341 97.4 37 + 194.0489 64.8 24 + 201.17 63.4 24 + 202.1022 70 26 + 203.1788 153.7 59 + 208.0601 179.8 69 + 213.1609 92.4 35 + 215.179 372 143 + 219.1755 256.4 98 + 231.1699 35.8 13 + 241.1915 100.6 38 + 248.0906 54.8 21 + 278.1368 52 20 + 292.1586 63.4 24 + 297.2401 58.2 22 + 313.2897 142.1 54 + 323.2763 54.6 21 + 341.2852 15.8 6 + 342.2883 50.5 19 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105826_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105826_9C9C.txt new file mode 100644 index 00000000000..76e07fcf414 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105826_9C9C.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105826_9C9C +RECORD_TITLE: Lithocholyltaurine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1058 +CH$NAME: Lithocholyltaurine +CH$NAME: Taurolithocholic acid +CH$NAME: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C26H45NO5S +CH$EXACT_MASS: 483.3018 +CH$SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O +CH$IUPAC: InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 +CH$LINK: CAS 516-90-5 +CH$LINK: CHEBI 36259 +CH$LINK: KEGG C02592 +CH$LINK: LIPIDMAPS LMST05040003 +CH$LINK: PUBCHEM CID:439763 +CH$LINK: INCHIKEY QBYUNVOYXHFVKC-GBURMNQMSA-N +CH$LINK: CHEMSPIDER 388820 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1639 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.168 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 482.2955 +MS$FOCUSED_ION: PRECURSOR_M/Z 482.2946 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 577171 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0000900000-5a056201facc253c9ef0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9578 O3S- 1 79.9574 5.9 + 80.9656 HO3S- 1 80.9652 4.95 + 94.9819 CH3O3S- 2 94.9808 11.61 + 106.9812 C2H3O3S- 2 106.9808 3.7 + 107.9831 C5O3- 1 107.9853 -20.44 + 124.0075 C2H6NO3S- 1 124.0074 1.23 + 196.1455 C12H20O2- 2 196.1469 -6.86 + 245.1115 C11H19NO3S- 2 245.1091 9.8 + 329.282 C23H37O- 3 329.285 -8.94 + 355.2403 C16H37NO5S- 5 355.2398 1.33 + 357.2764 C24H37O2- 4 357.2799 -9.79 + 371.3175 C22H43O4- 2 371.3167 2.32 + 374.3065 C24H40NO2- 4 374.3065 0.13 + 388.3269 C25H42NO2- 3 388.3221 12.32 + 398.3071 C26H40NO2- 3 398.3065 1.67 + 400.3207 C23H44O5- 2 400.3194 3.27 + 416.3189 C26H42NO3- 1 416.317 4.52 + 417.3222 C26H43NO3- 1 417.3248 -6.41 + 418.3318 C26H44NO3- 1 418.3327 -2.01 + 482.2959 C26H44NO5S- 1 482.2946 2.66 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 79.9578 3572 48 + 80.9656 1398.3 18 + 94.9819 547.1 7 + 106.9812 2973.3 40 + 107.9831 131.6 1 + 124.0075 3043 41 + 196.1455 74.2 1 + 245.1115 103.3 1 + 329.282 121.9 1 + 355.2403 135 1 + 357.2764 108.4 1 + 371.3175 102.1 1 + 374.3065 172.5 2 + 388.3269 281.3 3 + 398.3071 261.6 3 + 400.3207 99.1 1 + 416.3189 177 2 + 417.3222 170.9 2 + 418.3318 360.1 4 + 482.2959 73550.3 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105826_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105826_9CB7.txt new file mode 100644 index 00000000000..b84c608df53 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105826_9CB7.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105826_9CB7 +RECORD_TITLE: Lithocholyltaurine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1058 +CH$NAME: Lithocholyltaurine +CH$NAME: Taurolithocholic acid +CH$NAME: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C26H45NO5S +CH$EXACT_MASS: 483.3018 +CH$SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O +CH$IUPAC: InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 +CH$LINK: CAS 516-90-5 +CH$LINK: CHEBI 36259 +CH$LINK: KEGG C02592 +CH$LINK: LIPIDMAPS LMST05040003 +CH$LINK: PUBCHEM CID:439763 +CH$LINK: INCHIKEY QBYUNVOYXHFVKC-GBURMNQMSA-N +CH$LINK: CHEMSPIDER 388820 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1691 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.164 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 482.2951 +MS$FOCUSED_ION: PRECURSOR_M/Z 482.2946 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 573790 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0000900000-313e917a5a0009b48d8e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 106.9799 C2H3O3S- 1 106.9808 -8.66 + 124.0064 C2H6NO3S- 2 124.0074 -7.91 + 479.2745 C26H41NO5S- 1 479.2711 7.21 + 482.2956 C26H44NO5S- 1 482.2946 2.14 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 106.9799 98.5 1 + 124.0064 100.5 1 + 479.2745 207.5 2 + 482.2956 82738.8 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105826_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105826_B8BB.txt new file mode 100644 index 00000000000..661d793b394 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105826_B8BB.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105826_B8BB +RECORD_TITLE: Lithocholyltaurine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1058 +CH$NAME: Lithocholyltaurine +CH$NAME: Taurolithocholic acid +CH$NAME: 2-[[(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C26H45NO5S +CH$EXACT_MASS: 483.3018 +CH$SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])CC[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(=O)NCCS(O)(=O)=O +CH$IUPAC: InChI=1S/C26H45NO5S/c1-17(4-9-24(29)27-14-15-33(30,31)32)21-7-8-22-20-6-5-18-16-19(28)10-12-25(18,2)23(20)11-13-26(21,22)3/h17-23,28H,4-16H2,1-3H3,(H,27,29)(H,30,31,32)/t17-,18-,19-,20+,21-,22+,23+,25+,26-/m1/s1 +CH$LINK: CAS 516-90-5 +CH$LINK: CHEBI 36259 +CH$LINK: KEGG C02592 +CH$LINK: LIPIDMAPS LMST05040003 +CH$LINK: PUBCHEM CID:439763 +CH$LINK: INCHIKEY QBYUNVOYXHFVKC-GBURMNQMSA-N +CH$LINK: CHEMSPIDER 388820 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1682 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.142 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 482.2954 +MS$FOCUSED_ION: PRECURSOR_M/Z 482.2946 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 293834 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0000900000-d7c927cf085e10e8e297 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9573 O3S- 1 79.9574 -0.39 + 80.9636 HO3S- 1 80.9652 -19.56 + 124.0069 C2H6NO3S- 2 124.0074 -4 + 234.9854 C14H3O2S- 2 234.9859 -2.28 + 284.9772 C21HS- 3 284.9804 -11.35 + 323.1501 C20H21NO3- 4 323.1527 -7.9 + 335.2531 C17H37NO3S- 3 335.25 9.22 + 375.294 C21H43O3S- 4 375.2938 0.47 + 386.3028 C22H42O5- 5 386.3038 -2.64 + 402.0434 C22H12NO5S- 4 402.0442 -1.89 + 482.2955 C26H44NO5S- 1 482.2946 1.92 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 79.9573 556.9 12 + 80.9636 96.3 2 + 124.0069 59.2 1 + 234.9854 168.4 3 + 284.9772 110.3 2 + 323.1501 66 1 + 335.2531 50.3 1 + 375.294 152.2 3 + 386.3028 82.7 1 + 402.0434 51.6 1 + 482.2955 43783.2 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105906_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105906_EF88.txt new file mode 100644 index 00000000000..ff14d86462e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105906_EF88.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105906_EF88 +RECORD_TITLE: 1-octadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1059 +CH$NAME: 1-octadecanoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2-hydroxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C26H54NO7P +CH$EXACT_MASS: 523.3638 +CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O +CH$IUPAC: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 +CH$LINK: CHEBI 73858 +CH$LINK: LIPIDMAPS LMGP01050026 +CH$LINK: PUBCHEM CID:497299 +CH$LINK: INCHIKEY IHNKQIMGVNPMTC-RUZDIDTESA-N +CH$LINK: CHEMSPIDER 435389 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1220 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.152 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 524.3728 +MS$FOCUSED_ION: PRECURSOR_M/Z 524.3711 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 286506 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0f89-0900010000-97eca1f61758d4de7eb0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.074 C4H9N+ 1 71.073 15.32 + 86.0963 C5H12N+ 1 86.0964 -1.5 + 98.9828 H4O4P+ 1 98.9842 -13.49 + 104.1072 C5H14NO+ 1 104.107 2.34 + 124.9987 C2H6O4P+ 1 124.9998 -8.64 + 139.0731 CH16O5P+ 3 139.073 0.84 + 163.0147 C5H8O4P+ 4 163.0155 -4.45 + 166.0618 C9H10O3+ 4 166.0624 -3.97 + 181.0228 C4H7NO7+ 3 181.0217 5.88 + 184.0734 C5H15NO4P+ 4 184.0733 0.29 + 185.0758 C2H18O7P+ 2 185.0785 -14.52 + 192.1388 C12H18NO+ 3 192.1383 2.39 + 258.1089 C12H18O6+ 5 258.1098 -3.47 + 308.2959 C20H38NO+ 5 308.2948 3.55 + 317.1243 C17H19NO5+ 5 317.1258 -4.76 + 323.1764 C18H28O3P+ 4 323.1771 -1.97 + 341.3027 C14H46O6P+ 5 341.3027 0.15 + 342.3096 C14H47O6P+ 5 342.3105 -2.54 + 374.9409 C22O5P+ 1 374.9478 -18.48 + 506.3611 C26H53NO6P+ 1 506.3605 1.26 + 507.361 C26H54NO6P+ 1 507.3683 -14.36 + 524.371 C26H55NO7P+ 1 524.3711 -0.18 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 71.074 229.9 7 + 86.0963 2629.4 82 + 98.9828 40 1 + 104.1072 22871.1 713 + 124.9987 1221.7 38 + 139.0731 75.9 2 + 163.0147 86.4 2 + 166.0618 270.1 8 + 181.0228 273.8 8 + 184.0734 32028.6 999 + 185.0758 955.9 29 + 192.1388 93.2 2 + 258.1089 951.6 29 + 308.2959 77.5 2 + 317.1243 124 3 + 323.1764 160.4 5 + 341.3027 569 17 + 342.3096 196.8 6 + 374.9409 38.4 1 + 506.3611 3039.6 94 + 507.361 292.5 9 + 524.371 8881 277 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105906_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105906_F638.txt new file mode 100644 index 00000000000..83f8a138878 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105906_F638.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105906_F638 +RECORD_TITLE: 1-octadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1059 +CH$NAME: 1-octadecanoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2-hydroxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C26H54NO7P +CH$EXACT_MASS: 523.3638 +CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O +CH$IUPAC: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 +CH$LINK: CHEBI 73858 +CH$LINK: LIPIDMAPS LMGP01050026 +CH$LINK: PUBCHEM CID:497299 +CH$LINK: INCHIKEY IHNKQIMGVNPMTC-RUZDIDTESA-N +CH$LINK: CHEMSPIDER 435389 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1404 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.153 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 524.373 +MS$FOCUSED_ION: PRECURSOR_M/Z 524.3711 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 315249 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-0500090000-ceac4a8db9346aa3f458 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0732 C4H9N+ 1 71.073 4.19 + 80.9729 H2O3P+ 1 80.9736 -8.27 + 86.0957 C5H12N+ 2 86.0964 -8.43 + 104.1073 C5H14NO+ 1 104.107 3.01 + 124.9995 C2H6O4P+ 3 124.9998 -2.29 + 157.0849 C8H13O3+ 4 157.0859 -6.53 + 166.0601 C2H15O6P+ 3 166.0601 -0.02 + 184.0735 C5H15NO4P+ 4 184.0733 0.91 + 185.076 C2H18O7P+ 2 185.0785 -13.5 + 185.4135 C11H53+ 1 185.4142 -3.77 + 258.1089 C12H18O6+ 5 258.1098 -3.46 + 258.9594 C15O3P+ 1 258.958 5.71 + 341.3036 C14H46O6P+ 5 341.3027 2.89 + 380.1601 C23H24O5+ 5 380.1618 -4.55 + 405.3 C25H41O4+ 5 405.2999 0.1 + 478.2315 C25H37NO6P+ 1 478.2353 -7.87 + 506.3609 C26H53NO6P+ 1 506.3605 0.82 + 507.3637 C26H54NO6P+ 1 507.3683 -9.1 + 524.3725 C26H55NO7P+ 1 524.3711 2.8 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 71.0732 294 6 + 80.9729 146 3 + 86.0957 1264.4 28 + 104.1073 13112.4 300 + 124.9995 218.2 4 + 157.0849 117.9 2 + 166.0601 107.1 2 + 184.0735 13523.6 309 + 185.076 384.2 8 + 185.4135 50.1 1 + 258.1089 381 8 + 258.9594 133 3 + 341.3036 314.4 7 + 380.1601 153.1 3 + 405.3 142.4 3 + 478.2315 50 1 + 506.3609 2846 65 + 507.3637 363.5 8 + 524.3725 43603.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105906_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105906_FB57.txt new file mode 100644 index 00000000000..e432aa02ec9 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105906_FB57.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105906_FB57 +RECORD_TITLE: 1-octadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1059 +CH$NAME: 1-octadecanoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2-hydroxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C26H54NO7P +CH$EXACT_MASS: 523.3638 +CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O +CH$IUPAC: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 +CH$LINK: CHEBI 73858 +CH$LINK: LIPIDMAPS LMGP01050026 +CH$LINK: PUBCHEM CID:497299 +CH$LINK: INCHIKEY IHNKQIMGVNPMTC-RUZDIDTESA-N +CH$LINK: CHEMSPIDER 435389 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1028 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 524.3725 +MS$FOCUSED_ION: PRECURSOR_M/Z 524.3711 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 245542 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0f8i-3900000000-f497e80c67a30254ee8b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0736 C4H9N+ 1 71.073 9.16 + 81.069 C6H9+ 2 81.0699 -10.97 + 83.0851 C6H11+ 2 83.0855 -5.62 + 86.0966 C5H12N+ 1 86.0964 2.03 + 87.0996 C2H15O3+ 1 87.1016 -22.95 + 89.0601 H12NO2P+ 2 89.06 1.23 + 95.0859 C3H14NP+ 2 95.0858 0.45 + 97.0998 H18O3P+ 3 97.0988 10.27 + 98.9841 H4O4P+ 1 98.9842 -0.63 + 103.0766 CH14NO2P+ 2 103.0757 8.71 + 104.1071 C5H14NO+ 1 104.107 1.42 + 107.9697 CO6+ 1 107.9689 7.01 + 111.1156 C8H15+ 3 111.1168 -10.66 + 123.0778 CH16O4P+ 3 123.0781 -2.19 + 123.1128 C2H20O3P+ 2 123.1145 -13.19 + 124.9997 C2H6O4P+ 3 124.9998 -0.68 + 135.02 C4H8O3P+ 3 135.0206 -4.37 + 155.0072 C2H5NO7+ 3 155.0061 7.64 + 163.0111 C4H5NO6+ 1 163.0111 -0.04 + 166.0628 C5H13NO3P+ 4 166.0628 0.2 + 181.027 C5H10O5P+ 3 181.026 5.41 + 184.0734 C5H15NO4P+ 4 184.0733 0.5 + 185.0773 C2H18O7P+ 3 185.0785 -6.33 + 185.3125 C4H43NO5+ 1 185.3136 -5.62 + 258.1123 C15H16NO3+ 4 258.1125 -0.57 + 341.3032 C14H46O6P+ 5 341.3027 1.64 + 390.1832 C21H29NO4P+ 5 390.1829 0.73 + 453.1795 C25H27NO7+ 4 453.1782 2.85 + 506.3588 C26H53NO6P+ 1 506.3605 -3.35 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 71.0736 1260.2 61 + 81.069 249.6 12 + 83.0851 64.2 3 + 86.0966 14739.6 716 + 87.0996 345 16 + 89.0601 74.5 3 + 95.0859 194.7 9 + 97.0998 65.4 3 + 98.9841 912.3 44 + 103.0766 50.5 2 + 104.1071 17696.6 860 + 107.9697 93.1 4 + 111.1156 116.1 5 + 123.0778 81 3 + 123.1128 105.6 5 + 124.9997 8646.5 420 + 135.02 103.9 5 + 155.0072 255.5 12 + 163.0111 73.9 3 + 166.0628 959.5 46 + 181.027 256.4 12 + 184.0734 20549.1 999 + 185.0773 297.8 14 + 185.3125 32.8 1 + 258.1123 139.7 6 + 341.3032 239.8 11 + 390.1832 63.9 3 + 453.1795 57.6 2 + 506.3588 95 4 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105916_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105916_2347.txt new file mode 100644 index 00000000000..e11cdb679ea --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105916_2347.txt @@ -0,0 +1,99 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105916_2347 +RECORD_TITLE: 1-octadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1059 +CH$NAME: 1-octadecanoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2-hydroxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C26H54NO7P +CH$EXACT_MASS: 523.3638 +CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O +CH$IUPAC: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 +CH$LINK: CHEBI 73858 +CH$LINK: LIPIDMAPS LMGP01050026 +CH$LINK: PUBCHEM CID:497299 +CH$LINK: INCHIKEY IHNKQIMGVNPMTC-RUZDIDTESA-N +CH$LINK: CHEMSPIDER 435389 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1057 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.213 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 524.3724 +MS$FOCUSED_ION: PRECURSOR_M/Z 546.353 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 54106 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0udi-4901000000-707913e916cc5510ce02 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0724 C4H9N+ 1 71.073 -8.41 + 71.0859 CH14NP+ 2 71.0858 0.45 + 73.0266 CH6NaO2+ 2 73.026 8.87 + 83.0859 C2H14NP+ 2 83.0858 0.83 + 85.0999 H17NNaP+ 4 85.0991 9.39 + 86.0971 C5H12N+ 1 86.0964 7.38 + 87.3168 CH44P+ 1 87.3175 -8.66 + 95.0841 CH15NNaP+ 5 95.0834 6.92 + 97.0637 H13NNaOP+ 4 97.0627 10.38 + 97.1018 C3H16NP+ 2 97.1015 2.91 + 103.0748 C5H11O2+ 3 103.0754 -4.92 + 104.1071 C5H14NO+ 2 104.107 0.92 + 105.1096 H18NaO4+ 2 105.1097 -1.53 + 105.145 CH22NaO3+ 1 105.1461 -10.27 + 109.1011 C8H13+ 5 109.1012 -0.92 + 117.0928 C2H16NO2P+ 2 117.0913 12.92 + 146.9812 C2H5NaO4P+ 5 146.9818 -3.89 + 147.9871 C3H2NO6+ 3 147.9877 -3.9 + 162.1265 C4H21NO3P+ 7 162.1254 7.23 + 221.0207 C12H6NaO3+ 8 221.0209 -0.98 + 285.2819 C9H42NaO7+ 11 285.2823 -1.25 + 341.3029 C15H45NNaO3P+ 10 341.3029 -0.03 + 342.31 C19H43NaO3+ 10 342.3104 -1.29 + 443.2546 C23H40O6P+ 5 443.2557 -2.52 + 487.2753 C23H45NaO7P+ 6 487.2795 -8.63 + 488.2918 C26H44NNaO4P+ 4 488.29 3.69 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 71.0724 233.1 32 + 71.0859 921.7 127 + 73.0266 84 11 + 83.0859 444.7 61 + 85.0999 142.4 19 + 86.0971 2115.5 293 + 87.3168 53 7 + 95.0841 101.5 14 + 97.0637 112.3 15 + 97.1018 292.3 40 + 103.0748 82.8 11 + 104.1071 7203.7 999 + 105.1096 111 15 + 105.145 49 6 + 109.1011 142.6 19 + 117.0928 46.2 6 + 146.9812 1552.2 215 + 147.9871 51.4 7 + 162.1265 81.9 11 + 221.0207 140.8 19 + 285.2819 56 7 + 341.3029 1175.9 163 + 342.31 80.3 11 + 443.2546 68.3 9 + 487.2753 384 53 + 488.2918 59.8 8 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105916_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105916_9EE2.txt new file mode 100644 index 00000000000..c8280762df8 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105916_9EE2.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105916_9EE2 +RECORD_TITLE: 1-octadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1059 +CH$NAME: 1-octadecanoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2-hydroxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C26H54NO7P +CH$EXACT_MASS: 523.3638 +CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O +CH$IUPAC: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 +CH$LINK: CHEBI 73858 +CH$LINK: LIPIDMAPS LMGP01050026 +CH$LINK: PUBCHEM CID:497299 +CH$LINK: INCHIKEY IHNKQIMGVNPMTC-RUZDIDTESA-N +CH$LINK: CHEMSPIDER 435389 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 83-691 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.209 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 524.3726 +MS$FOCUSED_ION: PRECURSOR_M/Z 546.353 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 162951 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0400390000-d1e9d03ef2bb19e098ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0858 C2H14NP+ 2 83.0858 -1.01 + 86.0959 C5H12N+ 3 86.0964 -6.67 + 97.1001 CH17NNaP+ 5 97.0991 10.06 + 104.1069 C5H14NO+ 2 104.107 -0.61 + 105.1091 H18NaO4+ 1 105.1097 -6.38 + 146.9812 C2H5NaO4P+ 5 146.9818 -4.15 + 341.3045 C21H41O3+ 10 341.305 -1.48 + 342.3089 C12H48NaO6P+ 10 342.3081 2.5 + 395.1536 C25H25NaOP+ 11 395.1535 0.24 + 403.9984 C26H6NaO2P+ 10 403.9998 -3.34 + 487.2793 C23H45NaO7P+ 5 487.2795 -0.42 + 488.2834 C23H46NaO7P+ 6 488.2873 -8.09 + 546.3541 C26H54NNaO7P+ 1 546.353 1.99 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 83.0858 172.8 8 + 86.0959 1228.8 59 + 97.1001 64.1 3 + 104.1069 9079.4 436 + 105.1091 320.7 15 + 146.9812 538.9 25 + 341.3045 1021.2 49 + 342.3089 77.3 3 + 395.1536 31.4 1 + 403.9984 31 1 + 487.2793 6788.7 326 + 488.2834 849.6 40 + 546.3541 20764.8 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105916_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105916_CC60.txt new file mode 100644 index 00000000000..4c27f4a96d4 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105916_CC60.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105916_CC60 +RECORD_TITLE: 1-octadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1059 +CH$NAME: 1-octadecanoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2-hydroxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C26H54NO7P +CH$EXACT_MASS: 523.3638 +CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O +CH$IUPAC: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 +CH$LINK: CHEBI 73858 +CH$LINK: LIPIDMAPS LMGP01050026 +CH$LINK: PUBCHEM CID:497299 +CH$LINK: INCHIKEY IHNKQIMGVNPMTC-RUZDIDTESA-N +CH$LINK: CHEMSPIDER 435389 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-944 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.209 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 524.3729 +MS$FOCUSED_ION: PRECURSOR_M/Z 546.353 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 140138 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0f79-0701910000-01a10b16c57559b4a4ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0735 C4H9N+ 1 71.073 7.45 + 83.0843 H15NNaP+ 4 83.0834 10.81 + 86.0957 C5H12N+ 3 86.0964 -8.4 + 95.0869 C3H14NP+ 2 95.0858 10.69 + 104.1071 C5H14NO+ 2 104.107 1.4 + 109.1007 C8H13+ 5 109.1012 -4.76 + 117.0898 H17NNaO2P+ 4 117.0889 7.27 + 146.983 C9NaO+ 5 146.9841 -8.01 + 209.0779 C9H14NaO4+ 7 209.0784 -2.36 + 221.0175 C5H11NaO6P+ 6 221.0185 -4.95 + 323.9957 C18H6NaO3P+ 9 323.9947 3.09 + 341.3061 C17H44NO3P+ 10 341.3053 2.18 + 342.3042 C21H43OP+ 10 342.3046 -1.07 + 378.9537 C23HNaO3P+ 2 378.9556 -4.82 + 420.9848 C22H7NaO6P+ 6 420.9872 -5.74 + 444.2568 C21H42NaO6P+ 8 444.2611 -9.71 + 487.2805 C23H45NaO7P+ 5 487.2795 1.93 + 488.2832 C23H46NaO7P+ 6 488.2873 -8.44 + 546.3518 C26H54NNaO7P+ 1 546.353 -2.29 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 71.0735 87 6 + 83.0843 241.3 17 + 86.0957 1369.9 97 + 95.0869 41.3 2 + 104.1071 12413.2 878 + 109.1007 262.1 18 + 117.0898 72.1 5 + 146.983 1609.7 113 + 209.0779 46.9 3 + 221.0175 210.1 14 + 323.9957 108.7 7 + 341.3061 1586.7 112 + 342.3042 123.1 8 + 378.9537 74.2 5 + 420.9848 173.2 12 + 444.2568 42.6 3 + 487.2805 14107.8 999 + 488.2832 2012.6 142 + 546.3518 2783.4 197 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105931_187B.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105931_187B.txt new file mode 100644 index 00000000000..64eb2bb5966 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105931_187B.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105931_187B +RECORD_TITLE: 1-octadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1059 +CH$NAME: 1-octadecanoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2-hydroxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C26H54NO7P +CH$EXACT_MASS: 523.3638 +CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O +CH$IUPAC: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 +CH$LINK: CHEBI 73858 +CH$LINK: LIPIDMAPS LMGP01050026 +CH$LINK: PUBCHEM CID:497299 +CH$LINK: INCHIKEY IHNKQIMGVNPMTC-RUZDIDTESA-N +CH$LINK: CHEMSPIDER 435389 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1696 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.142 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 582.3776 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 141851 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0090000000-dd35c876f5de3c1895cf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9594 O3P- 1 78.9591 4.91 + 96.9691 H2O4P- 1 96.9696 -5.14 + 117.053 C5H9O3- 1 117.0557 -23.4 + 125.1475 C6H22P- 1 125.1465 7.91 + 130.0849 C3H14O5- 2 130.0847 1.48 + 152.0663 C5H12O5- 4 152.069 -17.76 + 152.9966 C3H6O5P- 3 152.9958 4.78 + 168.0448 C11H6NO- 4 168.0455 -4.32 + 191.2177 H33NO9- 3 191.2161 8.3 + 210.3972 C8H52NO3- 5 210.3953 8.95 + 224.0697 C7H15NO5P- 4 224.0693 1.76 + 225.0753 C4H18O8P- 6 225.0745 3.68 + 225.0966 C8H17O7- 5 225.098 -6.27 + 242.0787 C11H14O6- 6 242.0796 -3.54 + 265.2537 C18H33O- 6 265.2537 -0.05 + 281.9483 C9HNO8P- 1 281.9445 13.46 + 283.2651 C14H38NO2P- 5 283.2646 1.98 + 284.2708 C11H41O5P- 5 284.2697 3.79 + 284.3338 C19H42N- 7 284.3323 5.44 + 285.3736 C17H49O2- 6 285.3738 -0.54 + 286.4274 C14H56NO3- 1 286.4266 2.85 + 339.9971 C23H3NOP- 8 339.9958 3.85 + 342.9582 C22O3P- 3 342.9591 -2.4 + 366.1647 C22H25NO2P- 7 366.1628 5.16 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 78.9594 1701 77 + 96.9691 179.4 8 + 117.053 73.7 3 + 125.1475 28.3 1 + 130.0849 77.8 3 + 152.0663 46.5 2 + 152.9966 323.3 14 + 168.0448 782.5 35 + 191.2177 125.8 5 + 210.3972 75 3 + 224.0697 1621.3 74 + 225.0753 154.1 7 + 225.0966 88.6 4 + 242.0787 419.8 19 + 265.2537 129 5 + 281.9483 62.5 2 + 283.2651 21846.9 999 + 284.2708 1289.9 58 + 284.3338 110.2 5 + 285.3736 77 3 + 286.4274 54.6 2 + 339.9971 49.8 2 + 342.9582 125.9 5 + 366.1647 68.4 3 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105931_3B51.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105931_3B51.txt new file mode 100644 index 00000000000..a11ed1e4b02 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105931_3B51.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105931_3B51 +RECORD_TITLE: 1-octadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1059 +CH$NAME: 1-octadecanoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2-hydroxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C26H54NO7P +CH$EXACT_MASS: 523.3638 +CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O +CH$IUPAC: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 +CH$LINK: CHEBI 73858 +CH$LINK: LIPIDMAPS LMGP01050026 +CH$LINK: PUBCHEM CID:497299 +CH$LINK: INCHIKEY IHNKQIMGVNPMTC-RUZDIDTESA-N +CH$LINK: CHEMSPIDER 435389 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 82-1674 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.146 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 582.3776 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 229310 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0010090000-a854beeefd015b75bcce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 152.9946 C3H6O5P- 3 152.9958 -8.27 + 197.0037 C11H4NOP- 4 197.0036 0.54 + 210.1926 C6H28NO6- 3 210.1922 1.74 + 220.9409 C4NO8P- 1 220.9367 19.19 + 224.0679 C11H12O5- 6 224.069 -5.18 + 242.0211 C13H6O5- 6 242.0221 -4.16 + 242.0813 C14H12NO3- 5 242.0823 -3.86 + 282.2616 C11H38O7- 5 282.2623 -2.64 + 283.2648 C14H38NO2P- 5 283.2646 0.91 + 303.4173 C10H57NO7- 3 303.4141 10.69 + 437.2628 C20H39NO9- 8 437.263 -0.45 + 450.1646 C26H26O7- 4 450.1684 -8.43 + 505.0148 C28H10O8P- 1 505.0119 5.7 + 505.0634 C26H18O9P- 2 505.0694 -11.93 + 505.1863 C25H32NO8P- 2 505.1871 -1.59 + 506.069 C25H17NO9P- 2 506.0646 8.66 + 508.342 C25H51NO7P- 3 508.3409 2.24 + 509.3467 C25H52NO7P- 3 509.3487 -3.94 + 511.3357 C25H52O8P- 4 511.3405 -9.48 + 523.3034 C25H48O9P- 5 523.3041 -1.35 + 582.3806 C28H57NO9P- 1 582.3776 5.09 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 152.9946 159.5 5 + 197.0037 129.4 4 + 210.1926 122.8 3 + 220.9409 33.1 1 + 224.0679 308 9 + 242.0211 77.4 2 + 242.0813 106.6 3 + 282.2616 32.1 1 + 283.2648 6008.2 190 + 303.4173 46.6 1 + 437.2628 34.2 1 + 450.1646 110.4 3 + 505.0148 52 1 + 505.0634 35.5 1 + 505.1863 71.6 2 + 506.069 56.4 1 + 508.342 31490.7 999 + 509.3467 3072.5 97 + 511.3357 56 1 + 523.3034 145 4 + 582.3806 2959.2 93 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105931_D0B8.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105931_D0B8.txt new file mode 100644 index 00000000000..6b6c91db830 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105931_D0B8.txt @@ -0,0 +1,133 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105931_D0B8 +RECORD_TITLE: 1-octadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1059 +CH$NAME: 1-octadecanoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2-hydroxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C26H54NO7P +CH$EXACT_MASS: 523.3638 +CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O +CH$IUPAC: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 +CH$LINK: CHEBI 73858 +CH$LINK: LIPIDMAPS LMGP01050026 +CH$LINK: PUBCHEM CID:497299 +CH$LINK: INCHIKEY IHNKQIMGVNPMTC-RUZDIDTESA-N +CH$LINK: CHEMSPIDER 435389 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1670 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.166 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 582.3793 +MS$FOCUSED_ION: PRECURSOR_M/Z 582.3776 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 313807 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-053r-0090060000-0c8054c285fae7a797fa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9592 O3P- 1 78.9591 1.61 + 99.2587 C3H33NO- 1 99.2568 19.1 + 114.0177 CH6O6- 2 114.017 6.09 + 121.3831 C6H49- 2 121.384 -6.95 + 122.9829 CHNO6- 2 122.9809 16.11 + 124.9993 C2H6O4P- 2 125.0009 -12.98 + 141.3924 C2H53O4- 1 141.3949 -18.2 + 152.9942 C3H6O5P- 2 152.9958 -10.73 + 153.0494 H11NO8- 2 153.049 2.6 + 166.0366 C4H8NO6- 3 166.0357 5.12 + 168.0462 C11H6NO- 4 168.0455 4.1 + 194.3792 C11H48N- 4 194.3792 -0.06 + 224.0695 C7H15NO5P- 4 224.0693 0.78 + 242.0777 C4H19O9P- 6 242.0772 2.02 + 242.9534 C7H2NO7P- 2 242.9574 -16.53 + 250.0852 C9H17NO5P- 5 250.085 0.93 + 283.265 C14H38NO2P- 5 283.2646 1.48 + 284.2689 C11H41O5P- 5 284.2697 -2.77 + 284.3328 C19H42N- 7 284.3323 1.86 + 285.4212 C14H55NO3- 2 285.4187 8.56 + 299.2904 C11H41NO7- 6 299.2889 5.1 + 368.3741 C20H50NO4- 7 368.3745 -1.16 + 380.1532 C23H25O3P- 6 380.1547 -3.81 + 411.4433 C27H57NO- 1 411.4446 -3.19 + 419.2495 C28H36OP- 9 419.2509 -3.47 + 420.409 C25H57O2P- 4 420.4102 -2.74 + 433.0058 C28H3NO5- 5 433.0017 9.46 + 437.2619 C28H38O2P- 8 437.2615 1.01 + 453.1022 C23H20NO7P- 5 453.0983 8.67 + 463.2913 C23H43O9- 6 463.2913 0.13 + 505.0029 C27H8NO8P- 2 504.9993 7.04 + 505.0566 C25H16NO9P- 1 505.0568 -0.34 + 505.2902 C25H46O8P- 4 505.2936 -6.76 + 505.3586 C26H51NO8- 4 505.362 -6.66 + 505.3992 C27H55NO7- 3 505.3984 1.56 + 506.1794 C28H28NO8- 3 506.182 -5.16 + 508.3416 C25H51NO7P- 3 508.3409 1.45 + 509.3456 C25H52NO7P- 3 509.3487 -6.11 + 510.3647 C25H52NO9- 4 510.3648 -0.18 + 520.1276 C28H25O8P- 2 520.1293 -3.16 + 522.1884 C25H33NO9P- 2 522.1898 -2.8 + 523.3117 C28H45NO8- 3 523.3151 -6.41 + 582.3706 C28H57NO9P- 1 582.3776 -12.09 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 78.9592 296.1 10 + 99.2587 34.7 1 + 114.0177 30.4 1 + 121.3831 45.8 1 + 122.9829 73.6 2 + 124.9993 160.8 5 + 141.3924 120.1 4 + 152.9942 577 20 + 153.0494 29 1 + 166.0366 43 1 + 168.0462 283.2 10 + 194.3792 38.9 1 + 224.0695 2082.6 74 + 242.0777 331.9 11 + 242.9534 33.4 1 + 250.0852 33.1 1 + 283.265 28099 999 + 284.2689 2022.9 71 + 284.3328 114 4 + 285.4212 46.4 1 + 299.2904 43.6 1 + 368.3741 48 1 + 380.1532 39.1 1 + 411.4433 67.6 2 + 419.2495 49.1 1 + 420.409 31.4 1 + 433.0058 67.6 2 + 437.2619 82.3 2 + 453.1022 103.5 3 + 463.2913 31.1 1 + 505.0029 82.2 2 + 505.0566 66.8 2 + 505.2902 34.9 1 + 505.3586 52.7 1 + 505.3992 42.9 1 + 506.1794 34.2 1 + 508.3416 22483.8 799 + 509.3456 2328.6 82 + 510.3647 43.1 1 + 520.1276 28.6 1 + 522.1884 28.7 1 + 523.3117 47.1 1 + 582.3706 33 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105956_63A5.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105956_63A5.txt new file mode 100644 index 00000000000..c9d79a6779a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105956_63A5.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105956_63A5 +RECORD_TITLE: 1-octadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-CH3]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1059 +CH$NAME: 1-octadecanoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2-hydroxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C26H54NO7P +CH$EXACT_MASS: 523.3638 +CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O +CH$IUPAC: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 +CH$LINK: CHEBI 73858 +CH$LINK: LIPIDMAPS LMGP01050026 +CH$LINK: PUBCHEM CID:497299 +CH$LINK: INCHIKEY IHNKQIMGVNPMTC-RUZDIDTESA-N +CH$LINK: CHEMSPIDER 435389 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 143-1691 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.194 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 582.3792 +MS$FOCUSED_ION: PRECURSOR_M/Z 508.3409 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-CH3]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7624 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0090000000-052f63246627c20b86df +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 143.9994 C12- 3 144.0005 -7.68 + 224.0696 C7H15NO5P- 3 224.0693 1.21 + 224.1285 C12H18NO3- 4 224.1292 -3.39 + 225.0021 C9H5O7- 5 225.0041 -8.71 + 283.2624 C11H40O5P- 5 283.2619 1.96 + 508.3392 C25H51NO7P- 1 508.3409 -3.23 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 143.9994 19.1 28 + 224.0696 194.1 293 + 224.1285 41.7 62 + 225.0021 38.1 57 + 283.2624 661.5 999 + 508.3392 33.5 50 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105957_5CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105957_5CB7.txt new file mode 100644 index 00000000000..2054d3acee5 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105957_5CB7.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105957_5CB7 +RECORD_TITLE: 1-octadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-CH3]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1059 +CH$NAME: 1-octadecanoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2-hydroxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C26H54NO7P +CH$EXACT_MASS: 523.3638 +CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O +CH$IUPAC: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 +CH$LINK: CHEBI 73858 +CH$LINK: LIPIDMAPS LMGP01050026 +CH$LINK: PUBCHEM CID:497299 +CH$LINK: INCHIKEY IHNKQIMGVNPMTC-RUZDIDTESA-N +CH$LINK: CHEMSPIDER 435389 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1698 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.190 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 582.3796 +MS$FOCUSED_ION: PRECURSOR_M/Z 508.3409 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-CH3]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7127 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-003r-2190000000-53267536e568e1c86c24 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9579 O3P- 1 78.9591 -14.08 + 145.9961 CH7O6P- 2 145.9986 -17.16 + 181.1656 C5H25O6- 3 181.1657 -0.53 + 224.0694 C7H15NO5P- 3 224.0693 0.28 + 225.2868 C2H44NO7P- 3 225.2861 2.97 + 283.2641 C18H35O2- 6 283.2643 -0.4 + 283.3011 C15H42NOP- 5 283.301 0.61 + 284.2675 C10H38NO7- 5 284.2654 7.46 + 284.297 C18H38NO- 5 284.2959 4.05 + 318.2806 C21H36NO- 5 318.2802 1.2 + 422.3156 C22H47O5P- 5 422.3167 -2.4 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 78.9579 188 473 + 145.9961 63 158 + 181.1656 37.5 94 + 224.0694 42.5 107 + 225.2868 106.1 267 + 283.2641 396.4 999 + 283.3011 38.2 96 + 284.2675 149.5 376 + 284.297 27.3 68 + 318.2806 68.4 172 + 422.3156 65.7 165 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105958_4D57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105958_4D57.txt new file mode 100644 index 00000000000..03a7fcc4f5e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N105958_4D57.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N105958_4D57 +RECORD_TITLE: 1-octadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-CH3]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1059 +CH$NAME: 1-octadecanoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2-hydroxy-3-octadecanoyloxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C26H54NO7P +CH$EXACT_MASS: 523.3638 +CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O +CH$IUPAC: InChI=1S/C26H54NO7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(29)32-23-25(28)24-34-35(30,31)33-22-21-27(2,3)4/h25,28H,5-24H2,1-4H3/t25-/m1/s1 +CH$LINK: CHEBI 73858 +CH$LINK: LIPIDMAPS LMGP01050026 +CH$LINK: PUBCHEM CID:497299 +CH$LINK: INCHIKEY IHNKQIMGVNPMTC-RUZDIDTESA-N +CH$LINK: CHEMSPIDER 435389 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 164-1656 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.169 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 582.3796 +MS$FOCUSED_ION: PRECURSOR_M/Z 508.3409 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-CH3]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9424 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-053r-0190040000-7d989b22b27b519a0c7c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 164.1835 C2H28O7- 2 164.1841 -3.32 + 196.0994 C10H14NO3- 4 196.0979 7.45 + 242.0785 C11H14O6- 5 242.0796 -4.62 + 244.2311 C15H33P- 5 244.2325 -5.83 + 282.9918 C17HNO4- 4 282.9911 2.59 + 283.2637 C18H35O2- 6 283.2643 -2.05 + 284.9736 C17H2O3P- 2 284.9747 -4.02 + 398.0296 C22H8NO7- 3 398.0306 -2.47 + 508.3457 C25H51NO7P- 1 508.3409 9.61 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 164.1835 53 166 + 196.0994 67.3 212 + 242.0785 132.6 417 + 244.2311 13 40 + 282.9918 78.1 245 + 283.2637 282.1 888 + 284.9736 71.7 225 + 398.0296 30.8 96 + 508.3457 317.3 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106006_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106006_EF88.txt new file mode 100644 index 00000000000..19bef33558d --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106006_EF88.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106006_EF88 +RECORD_TITLE: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1060 +CH$NAME: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] tridecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H38NO7P +CH$EXACT_MASS: 411.2386 +CH$SMILES: [C@](COP(=O)(O)OCCN)([H])(O)COC(CCCCCCCCCCCC)=O +CH$IUPAC: InChI=1S/C18H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19/h17,20H,2-16,19H2,1H3,(H,22,23)/t17-/m1/s1 +CH$LINK: LIPIDMAPS LMGP02050007 +CH$LINK: PUBCHEM CID:42607463 +CH$LINK: INCHIKEY IJTWJFQIBBDJJI-QGZVFWFLSA-N +CH$LINK: CHEMSPIDER 24823077 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-414 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 412.2477 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.2459 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 48206 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-2190000000-5b51c23583268475236e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0499 H10NOP+ 2 71.0495 6.95 + 71.085 C5H11+ 2 71.0855 -7.14 + 81.0694 C6H9+ 2 81.0699 -5.26 + 85.1008 C6H13+ 2 85.1012 -4.37 + 95.0841 H16O3P+ 3 95.0832 9.69 + 97.1008 C7H13+ 3 97.1012 -4.07 + 97.263 H35NO3+ 1 97.2611 19.28 + 98.1075 H19O3P+ 3 98.1066 8.84 + 98.9833 H4O4P+ 1 98.9842 -8.99 + 103.0742 C5H11O2+ 2 103.0754 -11.54 + 104.9908 C6H2P+ 1 104.9889 18.69 + 109.0636 C7H9O+ 3 109.0648 -10.51 + 109.1001 C8H13+ 3 109.1012 -9.96 + 123.1197 C5H18NP+ 3 123.1171 20.63 + 137.1294 C3H22O3P+ 3 137.1301 -5.11 + 155.0098 C3H8O5P+ 4 155.0104 -3.63 + 173.018 C10H6OP+ 2 173.0151 16.63 + 179.1787 C13H23+ 3 179.1794 -4.31 + 197.1894 C13H25O+ 3 197.19 -2.8 + 198.0502 C9H10O5+ 5 198.0523 -10.23 + 215.1999 C13H27O2+ 3 215.2006 -2.84 + 216.0636 C5H15NO6P+ 3 216.0632 1.97 + 229.1868 C9H27NO5+ 2 229.1884 -6.75 + 240.232 C15H30NO+ 4 240.2322 -0.66 + 271.2267 C16H31O3+ 3 271.2268 -0.36 + 272.2298 C9H37O6P+ 4 272.2322 -9.05 + 320.1617 C18H24O5+ 2 320.1618 -0.39 + 351.1969 C16H32O6P+ 1 351.1931 10.85 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 71.0499 106.6 14 + 71.085 237.6 31 + 81.0694 745 98 + 85.1008 300.6 39 + 95.0841 312 41 + 97.1008 224 29 + 97.263 145.9 19 + 98.1075 117.1 15 + 98.9833 138.3 18 + 103.0742 125 16 + 104.9908 171.8 22 + 109.0636 165.9 21 + 109.1001 198.1 26 + 123.1197 48.1 6 + 137.1294 98.8 13 + 155.0098 566.3 74 + 173.018 58 7 + 179.1787 193 25 + 197.1894 176.2 23 + 198.0502 30.2 3 + 215.1999 603.8 79 + 216.0636 35 4 + 229.1868 93.2 12 + 240.232 406 53 + 271.2267 7544.8 999 + 272.2298 868.7 115 + 320.1617 64.7 8 + 351.1969 17.1 2 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106006_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106006_F638.txt new file mode 100644 index 00000000000..e860e0e6c17 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106006_F638.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106006_F638 +RECORD_TITLE: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1060 +CH$NAME: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] tridecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H38NO7P +CH$EXACT_MASS: 411.2386 +CH$SMILES: [C@](COP(=O)(O)OCCN)([H])(O)COC(CCCCCCCCCCCC)=O +CH$IUPAC: InChI=1S/C18H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19/h17,20H,2-16,19H2,1H3,(H,22,23)/t17-/m1/s1 +CH$LINK: LIPIDMAPS LMGP02050007 +CH$LINK: PUBCHEM CID:42607463 +CH$LINK: INCHIKEY IJTWJFQIBBDJJI-QGZVFWFLSA-N +CH$LINK: CHEMSPIDER 24823077 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-544 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 412.2477 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.2459 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 81626 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-0090000000-1fe3e42bde5aa4effc62 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0848 C5H11+ 2 71.0855 -10.92 + 85.1012 C6H13+ 2 85.1012 0.37 + 95.0848 C7H11+ 3 95.0855 -7.89 + 109.1008 C8H13+ 3 109.1012 -3.69 + 137.133 C6H20NP+ 3 137.1328 1.64 + 155.0105 C3H8O5P+ 3 155.0104 0.89 + 173.1503 C3H26O5P+ 4 173.1512 -5.61 + 197.1886 C6H30O4P+ 3 197.1876 4.99 + 216.0628 C9H12O6+ 3 216.0628 -0.32 + 240.233 C15H30NO+ 5 240.2322 3.41 + 262.9812 C14HNO5+ 2 262.9849 -14.28 + 271.2275 C12H34NO3P+ 3 271.2271 1.54 + 272.231 C9H37O6P+ 4 272.2322 -4.64 + 301.1361 C18H22O2P+ 4 301.1352 3.09 + 330.9624 C17H2NO5P+ 1 330.9665 -12.46 + 338.9654 C16H4O7P+ 1 338.9689 -10.52 + 344.9824 C18H4NO5P+ 2 344.9822 0.82 + 351.1951 C16H32O6P+ 1 351.1931 5.64 + 394.2355 C18H37NO6P+ 1 394.2353 0.49 + 395.2344 C18H38NO6P+ 1 395.2431 -22.12 + 412.2458 C18H39NO7P+ 1 412.2459 -0.08 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 71.0848 74.9 5 + 85.1012 91.4 6 + 95.0848 112.3 7 + 109.1008 365 25 + 137.133 128.6 9 + 155.0105 596.4 41 + 173.1503 84.4 5 + 197.1886 47.6 3 + 216.0628 243.2 17 + 240.233 219.1 15 + 262.9812 43 3 + 271.2275 14249.7 999 + 272.231 1438.6 100 + 301.1361 91.2 6 + 330.9624 71.6 5 + 338.9654 59.4 4 + 344.9824 79.3 5 + 351.1951 344.8 24 + 394.2355 851.4 59 + 395.2344 168.4 11 + 412.2458 1501.4 105 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106006_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106006_FB57.txt new file mode 100644 index 00000000000..7214698672e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106006_FB57.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106006_FB57 +RECORD_TITLE: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1060 +CH$NAME: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] tridecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H38NO7P +CH$EXACT_MASS: 411.2386 +CH$SMILES: [C@](COP(=O)(O)OCCN)([H])(O)COC(CCCCCCCCCCCC)=O +CH$IUPAC: InChI=1S/C18H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19/h17,20H,2-16,19H2,1H3,(H,22,23)/t17-/m1/s1 +CH$LINK: LIPIDMAPS LMGP02050007 +CH$LINK: PUBCHEM CID:42607463 +CH$LINK: INCHIKEY IJTWJFQIBBDJJI-QGZVFWFLSA-N +CH$LINK: CHEMSPIDER 24823077 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-801 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.183 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 412.2473 +MS$FOCUSED_ION: PRECURSOR_M/Z 412.2459 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14895 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00dj-9310000000-eaf8e2181cbf7c801890 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0862 CH14NP+ 2 71.0858 4.82 + 73.064 C4H9O+ 2 73.0648 -10.82 + 81.0688 C6H9+ 2 81.0699 -12.82 + 83.0603 C2H12OP+ 1 83.062 -20.48 + 85.1013 C6H13+ 2 85.1012 1.66 + 95.0851 C7H11+ 3 95.0855 -4.59 + 97.0981 H18O3P+ 1 97.0988 -7.18 + 98.983 H4O4P+ 1 98.9842 -12.14 + 103.0738 C5H11O2+ 2 103.0754 -14.74 + 104.9831 C2HO5+ 1 104.9818 11.98 + 109.0989 CH18O3P+ 3 109.0988 1.21 + 121.1015 C5H16NP+ 3 121.1015 0.35 + 123.1129 C2H20O3P+ 2 123.1145 -12.81 + 155.0132 C6H6NO2P+ 3 155.0131 0.6 + 197.1951 C6H29O6+ 4 197.1959 -3.82 + 240.2326 C15H30NO+ 5 240.2322 1.65 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 71.0862 672.9 999 + 73.064 173.2 257 + 81.0688 164.8 244 + 83.0603 61.6 91 + 85.1013 156 231 + 95.0851 621.9 923 + 97.0981 71.4 106 + 98.983 444.5 659 + 103.0738 208.4 309 + 104.9831 104.2 154 + 109.0989 47.2 70 + 121.1015 265.3 393 + 123.1129 78.4 116 + 155.0132 64.7 96 + 197.1951 33.6 49 + 240.2326 512.4 760 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106014_1273.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106014_1273.txt new file mode 100644 index 00000000000..2bb5d8d3dfa --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106014_1273.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106014_1273 +RECORD_TITLE: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1060 +CH$NAME: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] tridecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H38NO7P +CH$EXACT_MASS: 411.2386 +CH$SMILES: [C@](COP(=O)(O)OCCN)([H])(O)COC(CCCCCCCCCCCC)=O +CH$IUPAC: InChI=1S/C18H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19/h17,20H,2-16,19H2,1H3,(H,22,23)/t17-/m1/s1 +CH$LINK: LIPIDMAPS LMGP02050007 +CH$LINK: PUBCHEM CID:42607463 +CH$LINK: INCHIKEY IJTWJFQIBBDJJI-QGZVFWFLSA-N +CH$LINK: CHEMSPIDER 24823077 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 139-395 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.208 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 412.2474 +MS$FOCUSED_ION: PRECURSOR_M/Z 394.2353 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5901 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000l-0891000000-2c41c8040f865ea57aec +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 139.1354 C9H17N+ 3 139.1356 -1.03 + 151.099 C9H13NO+ 3 151.0992 -1.28 + 237.2135 C8H31NO6+ 3 237.2146 -4.75 + 293.1853 C13H27NO6+ 3 293.1833 6.94 + 294.1882 C13H28NO6+ 4 294.1911 -9.9 + 303.1929 C12H32O6P+ 2 303.1931 -0.68 + 313.0232 C16H10O5P+ 1 313.026 -8.93 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 139.1354 226.3 999 + 151.099 83.2 367 + 237.2135 47 207 + 293.1853 148.6 655 + 294.1882 119 525 + 303.1929 28 123 + 313.0232 37.1 163 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106014_A098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106014_A098.txt new file mode 100644 index 00000000000..debbdcba2f2 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106014_A098.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106014_A098 +RECORD_TITLE: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1060 +CH$NAME: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] tridecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H38NO7P +CH$EXACT_MASS: 411.2386 +CH$SMILES: [C@](COP(=O)(O)OCCN)([H])(O)COC(CCCCCCCCCCCC)=O +CH$IUPAC: InChI=1S/C18H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19/h17,20H,2-16,19H2,1H3,(H,22,23)/t17-/m1/s1 +CH$LINK: LIPIDMAPS LMGP02050007 +CH$LINK: PUBCHEM CID:42607463 +CH$LINK: INCHIKEY IJTWJFQIBBDJJI-QGZVFWFLSA-N +CH$LINK: CHEMSPIDER 24823077 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 110-277 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.211 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 412.2476 +MS$FOCUSED_ION: PRECURSOR_M/Z 394.2353 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1226 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004i-0390000000-533fd8f7337944afe9fc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 110.9724 H2NO4P+ 1 110.9716 6.93 + 276.1789 C13H26NO5+ 4 276.1805 -6.07 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 110.9724 94.9 344 + 276.1789 275.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106014_E098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106014_E098.txt new file mode 100644 index 00000000000..f281a97d378 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106014_E098.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106014_E098 +RECORD_TITLE: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1060 +CH$NAME: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] tridecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H38NO7P +CH$EXACT_MASS: 411.2386 +CH$SMILES: [C@](COP(=O)(O)OCCN)([H])(O)COC(CCCCCCCCCCCC)=O +CH$IUPAC: InChI=1S/C18H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19/h17,20H,2-16,19H2,1H3,(H,22,23)/t17-/m1/s1 +CH$LINK: LIPIDMAPS LMGP02050007 +CH$LINK: PUBCHEM CID:42607463 +CH$LINK: INCHIKEY IJTWJFQIBBDJJI-QGZVFWFLSA-N +CH$LINK: CHEMSPIDER 24823077 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 195-767 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.209 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 412.2475 +MS$FOCUSED_ION: PRECURSOR_M/Z 394.2353 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5344 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0006-0209000000-6119c59e500f679d50ba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 195.1196 C11H18NP+ 4 195.1171 12.87 + 394.2255 C18H37NO6P+ 1 394.2353 -24.77 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 195.1196 28.8 326 + 394.2255 88.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106016_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106016_2347.txt new file mode 100644 index 00000000000..2b567910d85 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106016_2347.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106016_2347 +RECORD_TITLE: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1060 +CH$NAME: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] tridecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H38NO7P +CH$EXACT_MASS: 411.2386 +CH$SMILES: [C@](COP(=O)(O)OCCN)([H])(O)COC(CCCCCCCCCCCC)=O +CH$IUPAC: InChI=1S/C18H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19/h17,20H,2-16,19H2,1H3,(H,22,23)/t17-/m1/s1 +CH$LINK: LIPIDMAPS LMGP02050007 +CH$LINK: PUBCHEM CID:42607463 +CH$LINK: INCHIKEY IJTWJFQIBBDJJI-QGZVFWFLSA-N +CH$LINK: CHEMSPIDER 24823077 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-392 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.211 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 412.2476 +MS$FOCUSED_ION: PRECURSOR_M/Z 434.2278 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6264 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-9440000000-72091784069a5991ebeb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0841 C3H12Na+ 3 71.0831 13.96 + 82.0661 C5H8N+ 1 82.0651 12.45 + 89.06 H12NO2P+ 2 89.06 -0.72 + 95.0867 C3H14NP+ 2 95.0858 8.71 + 109.0969 C6H14Na+ 4 109.0988 -17.25 + 120.9645 H3NaO4P+ 1 120.9661 -13.62 + 195 C12H4OP+ 3 194.9994 2.83 + 266.0209 C15H6O5+ 9 266.021 -0.45 + 271.2298 C12H34NO3P+ 8 271.2271 10 + 391.18 C17H30NO7P+ 4 391.1754 11.61 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 71.0841 382 999 + 82.0661 182.4 477 + 89.06 132.6 346 + 95.0867 41.1 107 + 109.0969 54.2 141 + 120.9645 152 397 + 195 122 319 + 266.0209 231.4 605 + 271.2298 143 374 + 391.18 67.2 175 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106016_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106016_9EE2.txt new file mode 100644 index 00000000000..31c07a1b3e5 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106016_9EE2.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106016_9EE2 +RECORD_TITLE: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1060 +CH$NAME: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] tridecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H38NO7P +CH$EXACT_MASS: 411.2386 +CH$SMILES: [C@](COP(=O)(O)OCCN)([H])(O)COC(CCCCCCCCCCCC)=O +CH$IUPAC: InChI=1S/C18H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19/h17,20H,2-16,19H2,1H3,(H,22,23)/t17-/m1/s1 +CH$LINK: LIPIDMAPS LMGP02050007 +CH$LINK: PUBCHEM CID:42607463 +CH$LINK: INCHIKEY IJTWJFQIBBDJJI-QGZVFWFLSA-N +CH$LINK: CHEMSPIDER 24823077 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-436 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.209 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 412.2475 +MS$FOCUSED_ION: PRECURSOR_M/Z 434.2278 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 34089 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000x-0119400000-0d3bb6fd27eb29f1f809 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0521 H11NNaP+ 2 79.0521 -0.48 + 109.1024 C4H16NP+ 2 109.1015 8.24 + 120.9697 C3HNNaOP+ 3 120.9688 7.32 + 146.0026 C11N+ 5 146.0025 0.78 + 195.0021 C3H9NaO6P+ 5 195.0029 -4.33 + 216.1416 C5H23NNaO6+ 4 216.1418 -0.86 + 264.9514 C8H3NaO7P+ 4 264.9509 1.92 + 271.2275 C12H34NO3P+ 8 271.2271 1.7 + 272.2323 C9H37O6P+ 8 272.2322 0.43 + 293.1458 C12H23NO7+ 9 293.1469 -3.68 + 373.1771 C18H30O6P+ 2 373.1775 -0.86 + 391.186 C16H33NaO7P+ 2 391.1856 0.95 + 392.187 C17H31NO7P+ 4 392.1833 9.44 + 434.2293 C18H38NNaO7P+ 1 434.2278 3.42 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 79.0521 116.9 30 + 109.1024 39.3 10 + 120.9697 47 12 + 146.0026 32 8 + 195.0021 538.4 139 + 216.1416 67.8 17 + 264.9514 58.2 15 + 271.2275 386.9 99 + 272.2323 291.5 75 + 293.1458 47.3 12 + 373.1771 560.7 144 + 391.186 3867 999 + 392.187 185.2 47 + 434.2293 2428.2 627 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106016_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106016_CC60.txt new file mode 100644 index 00000000000..172843208d9 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106016_CC60.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106016_CC60 +RECORD_TITLE: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1060 +CH$NAME: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] tridecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H38NO7P +CH$EXACT_MASS: 411.2386 +CH$SMILES: [C@](COP(=O)(O)OCCN)([H])(O)COC(CCCCCCCCCCCC)=O +CH$IUPAC: InChI=1S/C18H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19/h17,20H,2-16,19H2,1H3,(H,22,23)/t17-/m1/s1 +CH$LINK: LIPIDMAPS LMGP02050007 +CH$LINK: PUBCHEM CID:42607463 +CH$LINK: INCHIKEY IJTWJFQIBBDJJI-QGZVFWFLSA-N +CH$LINK: CHEMSPIDER 24823077 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-946 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.208 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 412.2474 +MS$FOCUSED_ION: PRECURSOR_M/Z 434.2278 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26763 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-006x-0249000000-5adc7c22e8f93bf5991f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0495 H10NOP+ 2 71.0495 0.56 + 120.9651 H3NaO4P+ 1 120.9661 -8.48 + 145.999 C8H2O3+ 7 145.9998 -6.04 + 164.0099 C8H4O4+ 7 164.0104 -3.17 + 195.0006 C12H4OP+ 5 194.9994 5.78 + 195.0681 C13H9NO+ 5 195.0679 1.33 + 215.1945 C5H29NO7+ 8 215.1939 3.18 + 271.2275 C12H34NO3P+ 8 271.2271 1.61 + 272.227 C16H33OP+ 7 272.2264 2.41 + 311.2222 C14H34NO4P+ 7 311.222 0.54 + 312.2242 C9H38NaO7P+ 9 312.2247 -1.79 + 371.0814 C17H19NNaO5P+ 1 371.0893 -21.22 + 373.1761 C16H31NaO6P+ 2 373.175 2.9 + 391.1863 C16H33NaO7P+ 2 391.1856 1.74 + 392.1907 C16H34NaO7P+ 4 392.1934 -7.09 + 434.2327 C18H38NNaO7P+ 1 434.2278 11.36 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 71.0495 96 30 + 120.9651 158.7 49 + 145.999 59 18 + 164.0099 516.3 161 + 195.0006 313.5 98 + 195.0681 63.7 19 + 215.1945 27.5 8 + 271.2275 1952.2 610 + 272.227 103.4 32 + 311.2222 230.4 72 + 312.2242 54.2 16 + 371.0814 63.8 19 + 373.1761 322.9 101 + 391.1863 3193.2 999 + 392.1907 277.5 86 + 434.2327 335 104 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106026_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106026_9C9C.txt new file mode 100644 index 00000000000..d5647933819 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106026_9C9C.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106026_9C9C +RECORD_TITLE: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1060 +CH$NAME: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] tridecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H38NO7P +CH$EXACT_MASS: 411.2386 +CH$SMILES: [C@](COP(=O)(O)OCCN)([H])(O)COC(CCCCCCCCCCCC)=O +CH$IUPAC: InChI=1S/C18H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19/h17,20H,2-16,19H2,1H3,(H,22,23)/t17-/m1/s1 +CH$LINK: LIPIDMAPS LMGP02050007 +CH$LINK: PUBCHEM CID:42607463 +CH$LINK: INCHIKEY IJTWJFQIBBDJJI-QGZVFWFLSA-N +CH$LINK: CHEMSPIDER 24823077 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1685 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.167 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 410.2326 +MS$FOCUSED_ION: PRECURSOR_M/Z 410.2313 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 50082 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03fr-6390000000-8b9444fc8026d7b3f87d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9588 O3P- 1 78.9591 -3.2 + 83.0705 C2H11O3- 1 83.0714 -10.44 + 96.969 H2O4P- 1 96.9696 -6.23 + 103.2656 C3H35O2- 1 103.2643 12.77 + 122.0008 C6H2O3- 3 122.0009 -1.33 + 140.0126 C2H7NO4P- 3 140.0118 5.35 + 152.9956 C3H6O5P- 3 152.9958 -1.77 + 166.0271 C8H6O4- 4 166.0272 -0.44 + 191.0204 C2H10NO7P- 3 191.02 2.13 + 195.1746 C13H23O- 3 195.1754 -4.3 + 195.229 C4H36O5P- 5 195.2306 -8.24 + 196.041 C12H6NO2- 4 196.0404 2.92 + 196.2067 C13H26N- 4 196.2071 -1.83 + 197.2448 C3H35NO7- 4 197.2419 14.78 + 213.1858 C13H25O2- 3 213.186 -0.92 + 214.1916 C6H31O5P- 4 214.1915 0.57 + 220.2011 C5H33O6P- 4 220.202 -4.34 + 254.2128 C15H28NO2- 5 254.2126 0.98 + 288.155 C17H23NOP- 5 288.1523 9.56 + 292.0661 C18H13O2P- 5 292.0659 0.67 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 78.9588 3140.6 711 + 83.0705 43.5 9 + 96.969 107 24 + 103.2656 26.6 6 + 122.0008 107.4 24 + 140.0126 736 166 + 152.9956 124.1 28 + 166.0271 216.7 49 + 191.0204 18.8 4 + 195.1746 246 55 + 195.229 21.4 4 + 196.041 62.1 14 + 196.2067 50.7 11 + 197.2448 12.4 2 + 213.1858 4411.6 999 + 214.1916 232.6 52 + 220.2011 28 6 + 254.2128 36.1 8 + 288.155 76.2 17 + 292.0661 47.4 10 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106026_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106026_9CB7.txt new file mode 100644 index 00000000000..7d3aa89b71a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106026_9CB7.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106026_9CB7 +RECORD_TITLE: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1060 +CH$NAME: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] tridecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H38NO7P +CH$EXACT_MASS: 411.2386 +CH$SMILES: [C@](COP(=O)(O)OCCN)([H])(O)COC(CCCCCCCCCCCC)=O +CH$IUPAC: InChI=1S/C18H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19/h17,20H,2-16,19H2,1H3,(H,22,23)/t17-/m1/s1 +CH$LINK: LIPIDMAPS LMGP02050007 +CH$LINK: PUBCHEM CID:42607463 +CH$LINK: INCHIKEY IJTWJFQIBBDJJI-QGZVFWFLSA-N +CH$LINK: CHEMSPIDER 24823077 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 75-1624 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 410.2313 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 129364 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0190400000-83f422720ee0673ef485 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 75.1884 H28OP- 1 75.1883 0.75 + 98.0842 C2H12NO3- 2 98.0823 19.88 + 116.9911 C7H2P- 1 116.99 9.81 + 125.2564 CH35NO4- 1 125.2572 -6.44 + 140.0116 C6H4O4- 3 140.0115 0.78 + 141.2826 C6H37O2- 1 141.2799 18.79 + 152.1657 C7H22NO2- 3 152.1656 0.93 + 177.1943 C6H27NO4- 2 177.1946 -1.26 + 196.0389 C5H11NO5P- 3 196.038 4.37 + 212.147 C15H18N- 4 212.1445 11.79 + 213.1865 C9H28NO2P- 3 213.1863 0.98 + 214.0515 C12H8NO3- 4 214.051 2.41 + 214.1903 C6H31O5P- 5 214.1915 -5.51 + 214.2522 C7H37NO3P- 3 214.2517 2.43 + 215.2761 C15H35- 1 215.2744 7.95 + 325.1824 C17H28NO3P- 3 325.1812 3.7 + 349.1798 C16H30O6P- 1 349.1785 3.52 + 353.1543 C18H26O5P- 4 353.1523 5.59 + 379.2494 C18H37NO7- 1 379.2576 -21.49 + 410.2322 C18H37NO7P- 1 410.2313 2.16 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 75.1884 20.8 1 + 98.0842 124.2 10 + 116.9911 45 3 + 125.2564 52.7 4 + 140.0116 324 27 + 141.2826 35 2 + 152.1657 21.9 1 + 177.1943 64 5 + 196.0389 1505.8 125 + 212.147 35.3 2 + 213.1865 11938.8 999 + 214.0515 659.9 55 + 214.1903 1436.4 120 + 214.2522 104 8 + 215.2761 22 1 + 325.1824 55 4 + 349.1798 137.7 11 + 353.1543 70.5 5 + 379.2494 24.9 2 + 410.2322 7707.8 644 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106026_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106026_B8BB.txt new file mode 100644 index 00000000000..98511a75140 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106026_B8BB.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106026_B8BB +RECORD_TITLE: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1060 +CH$NAME: 1-tridecanoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] tridecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H38NO7P +CH$EXACT_MASS: 411.2386 +CH$SMILES: [C@](COP(=O)(O)OCCN)([H])(O)COC(CCCCCCCCCCCC)=O +CH$IUPAC: InChI=1S/C18H38NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19/h17,20H,2-16,19H2,1H3,(H,22,23)/t17-/m1/s1 +CH$LINK: LIPIDMAPS LMGP02050007 +CH$LINK: PUBCHEM CID:42607463 +CH$LINK: INCHIKEY IJTWJFQIBBDJJI-QGZVFWFLSA-N +CH$LINK: CHEMSPIDER 24823077 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1697 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.164 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 410.2329 +MS$FOCUSED_ION: PRECURSOR_M/Z 410.2313 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 193310 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0190000000-f4a43cb7e6026b489eb7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9596 O3P- 1 78.9591 7.04 + 94.9888 CH4O3P- 1 94.9904 -16.3 + 122.9834 C2H4O4P- 2 122.9853 -15.19 + 140.0119 C2H7NO4P- 3 140.0118 0.87 + 196.0379 C9H8O5- 3 196.0377 0.74 + 211.97 C11HO3P- 2 211.9669 14.85 + 212.0348 C12H6NO3- 4 212.0353 -2.29 + 212.125 C8H20O6- 5 212.1265 -7.15 + 213.1865 C9H28NO2P- 3 213.1863 0.94 + 214.1891 C5H28NO7- 5 214.1871 9.39 + 311.0517 C17H12O4P- 3 311.0479 12.29 + 351.1905 C16H32O6P- 1 351.1942 -10.47 + 367.1947 C16H32O7P- 1 367.1891 15.17 + 410.2317 C18H37NO7P- 1 410.2313 0.85 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 78.9596 991 32 + 94.9888 82.7 2 + 122.9834 126 4 + 140.0119 1074.2 35 + 196.0379 2621.9 87 + 211.97 75.1 2 + 212.0348 33.2 1 + 212.125 87.1 2 + 213.1865 30003.8 999 + 214.1891 2802.5 93 + 311.0517 36.8 1 + 351.1905 31.1 1 + 367.1947 31.2 1 + 410.2317 555 18 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106106_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106106_EF88.txt new file mode 100644 index 00000000000..5c7161adc43 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106106_EF88.txt @@ -0,0 +1,109 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106106_EF88 +RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1061 +CH$NAME: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C23H46NO7P +CH$EXACT_MASS: 479.3012 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])O +CH$IUPAC: InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1 +CH$LINK: CHEBI 74971 +CH$LINK: LIPIDMAPS LMGP02050004 +CH$LINK: PUBCHEM CID:9547071 +CH$LINK: INCHIKEY PYVRVRFVLRNJLY-MZMPXXGTSA-N +CH$LINK: CHEMSPIDER 7826021 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-547 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 480.3103 +MS$FOCUSED_ION: PRECURSOR_M/Z 480.3085 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 49360 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-1209000000-ed21896b107e480f4f52 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0705 C2H12NP+ 2 81.0702 3.95 + 85.102 C2H16NP+ 2 85.1015 6.32 + 93.0705 C3H12NP+ 2 93.0702 3.17 + 95.086 C3H14NP+ 2 95.0858 1.77 + 97.1003 C7H13+ 3 97.1012 -8.56 + 98.9853 H4O4P+ 2 98.9842 11.29 + 106.0896 C5H15P+ 1 106.0906 -9.25 + 107.0858 C4H14NP+ 3 107.0858 -0.1 + 109.1009 C8H13+ 3 109.1012 -2.31 + 111.0818 C3H14NOP+ 2 111.0808 9.63 + 111.1165 C8H15+ 3 111.1168 -3.33 + 121.1009 C9H13+ 3 121.1012 -2.69 + 123.0818 C4H14NOP+ 2 123.0808 8.62 + 135.1163 C10H15+ 3 135.1168 -4.03 + 137.129 C3H22O3P+ 2 137.1301 -8.33 + 155.0089 C3H8O5P+ 2 155.0104 -9.72 + 160.1248 C8H19NP+ 3 160.125 -0.75 + 173.0214 C3H10O6P+ 3 173.021 2.33 + 198.0486 C12H9NP+ 5 198.0467 9.57 + 240.9838 C16H2OP+ 2 240.9838 0.23 + 245.2291 C14H32NP+ 6 245.2267 10.01 + 247.2416 C18H31+ 3 247.242 -1.79 + 248.2429 C10H34NO5+ 3 248.2431 -0.94 + 249.0823 C17H14P+ 4 249.0828 -1.94 + 256.9648 C15NO2P+ 2 256.9661 -5.11 + 265.2519 C18H33O+ 5 265.2526 -2.6 + 308.2947 C20H38NO+ 5 308.2948 -0.33 + 339.2901 C17H42NO3P+ 4 339.2897 1.31 + 340.295 C14H45O6P+ 4 340.2948 0.64 + 349.232 C14H38O7P+ 5 349.235 -8.38 + 480.3056 C23H47NO7P+ 1 480.3085 -5.94 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 81.0705 185.6 24 + 85.102 136.9 18 + 93.0705 79.5 10 + 95.086 260.3 34 + 97.1003 291.2 38 + 98.9853 145.3 19 + 106.0896 84.6 11 + 107.0858 78.1 10 + 109.1009 138.8 18 + 111.0818 153.7 20 + 111.1165 340.9 45 + 121.1009 456 60 + 123.0818 134.7 17 + 135.1163 227.3 30 + 137.129 174.7 23 + 155.0089 215.1 28 + 160.1248 49.4 6 + 173.0214 413 54 + 198.0486 59 7 + 240.9838 148.5 19 + 245.2291 76 10 + 247.2416 89 11 + 248.2429 104 13 + 249.0823 138.7 18 + 256.9648 194.5 25 + 265.2519 265 35 + 308.2947 1009.5 134 + 339.2901 7513.3 999 + 340.295 971.9 129 + 349.232 33 4 + 480.3056 48.3 6 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106106_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106106_F638.txt new file mode 100644 index 00000000000..1d2f217e8ef --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106106_F638.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106106_F638 +RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1061 +CH$NAME: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C23H46NO7P +CH$EXACT_MASS: 479.3012 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])O +CH$IUPAC: InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1 +CH$LINK: CHEBI 74971 +CH$LINK: LIPIDMAPS LMGP02050004 +CH$LINK: PUBCHEM CID:9547071 +CH$LINK: INCHIKEY PYVRVRFVLRNJLY-MZMPXXGTSA-N +CH$LINK: CHEMSPIDER 7826021 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-712 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.183 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 480.3097 +MS$FOCUSED_ION: PRECURSOR_M/Z 480.3085 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 64403 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-0009300000-8236b2229a7567e14674 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.087 CH14NP+ 2 71.0858 16.48 + 81.0703 C2H12NP+ 2 81.0702 1.13 + 135.1128 C3H20O3P+ 2 135.1145 -12.12 + 155.0084 C3H8O5P+ 3 155.0104 -13.02 + 156.0118 C10H5P+ 3 156.0123 -3.14 + 198.0492 C12H9NP+ 4 198.0467 12.69 + 209.1976 C10H27NO3+ 3 209.1985 -4.37 + 216.0619 C9H12O6+ 5 216.0628 -4.37 + 265.253 C14H36NOP+ 5 265.2529 0.35 + 266.2542 C10H36NO6+ 5 266.2537 1.95 + 308.2977 C20H38NO+ 5 308.2948 9.45 + 309.298 C10H46O7P+ 5 309.2976 1.3 + 316.9516 C16NO5P+ 1 316.9509 2.3 + 339.289 C21H39O3+ 4 339.2894 -1 + 340.2936 C14H45O6P+ 4 340.2948 -3.64 + 398.2367 C18H39O7P+ 4 398.2428 -15.3 + 418.1705 C22H29NO5P+ 1 418.1778 -17.48 + 419.2548 C21H40O6P+ 1 419.2557 -2.2 + 420.2631 C21H41O6P+ 1 420.2635 -1.04 + 462.3003 C23H45NO6P+ 1 462.2979 5.27 + 463.3049 C23H46NO6P+ 1 463.3057 -1.8 + 480.3087 C23H47NO7P+ 1 480.3085 0.42 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 71.087 30.1 3 + 81.0703 226.1 25 + 135.1128 56.3 6 + 155.0084 242.6 27 + 156.0118 47.5 5 + 198.0492 164.9 18 + 209.1976 55.5 6 + 216.0619 386.2 43 + 265.253 530.2 59 + 266.2542 118.9 13 + 308.2977 400.8 44 + 309.298 63.3 7 + 316.9516 121.3 13 + 339.289 8931.6 999 + 340.2936 1286.3 143 + 398.2367 55.2 6 + 418.1705 58 6 + 419.2548 537.3 60 + 420.2631 122 13 + 462.3003 1472.5 164 + 463.3049 95.7 10 + 480.3087 2348.1 262 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106106_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106106_FB57.txt new file mode 100644 index 00000000000..fc479a630c3 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106106_FB57.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106106_FB57 +RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1061 +CH$NAME: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C23H46NO7P +CH$EXACT_MASS: 479.3012 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])O +CH$IUPAC: InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1 +CH$LINK: CHEBI 74971 +CH$LINK: LIPIDMAPS LMGP02050004 +CH$LINK: PUBCHEM CID:9547071 +CH$LINK: INCHIKEY PYVRVRFVLRNJLY-MZMPXXGTSA-N +CH$LINK: CHEMSPIDER 7826021 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-399 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.181 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 480.3103 +MS$FOCUSED_ION: PRECURSOR_M/Z 480.3085 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13891 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a5j-9403000000-75ee0cfdf8b633e3c1b7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0856 C5H11+ 2 71.0855 1.36 + 79.0545 C2H10NP+ 2 79.0545 -0.02 + 81.0703 C2H12NP+ 2 81.0702 1.69 + 83.0489 C5H7O+ 2 83.0491 -2.47 + 83.0852 C6H11+ 2 83.0855 -4.47 + 93.0688 C7H9+ 3 93.0699 -11.77 + 95.0851 C7H11+ 3 95.0855 -4.66 + 98.9831 H4O4P+ 1 98.9842 -11.25 + 107.0851 C8H11+ 3 107.0855 -4.11 + 109.1004 C8H13+ 3 109.1012 -6.99 + 111.1169 C8H15+ 3 111.1168 0.31 + 135.1179 C6H18NP+ 2 135.1171 5.89 + 308.2972 C20H38NO+ 5 308.2948 7.87 + 339.2899 C17H42NO3P+ 4 339.2897 0.75 + 398.2424 C18H39O7P+ 2 398.2428 -1.11 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 71.0856 187.5 248 + 79.0545 344 455 + 81.0703 324.4 429 + 83.0489 89.4 118 + 83.0852 289 382 + 93.0688 58.9 77 + 95.0851 755 999 + 98.9831 192.5 254 + 107.0851 366.8 485 + 109.1004 317.8 420 + 111.1169 238.1 315 + 135.1179 210.1 277 + 308.2972 268.1 354 + 339.2899 330.5 437 + 398.2424 155.7 206 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106117_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106117_2347.txt new file mode 100644 index 00000000000..b52c8581331 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106117_2347.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106117_2347 +RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1061 +CH$NAME: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C23H46NO7P +CH$EXACT_MASS: 479.3012 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])O +CH$IUPAC: InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1 +CH$LINK: CHEBI 74971 +CH$LINK: LIPIDMAPS LMGP02050004 +CH$LINK: PUBCHEM CID:9547071 +CH$LINK: INCHIKEY PYVRVRFVLRNJLY-MZMPXXGTSA-N +CH$LINK: CHEMSPIDER 7826021 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-442 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.209 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 480.3103 +MS$FOCUSED_ION: PRECURSOR_M/Z 502.2904 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4564 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000y-7920100000-1ea739be8041eff9ad2f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0691 C6H9+ 4 81.0699 -10.06 + 83.0839 H15NNaP+ 4 83.0834 5.78 + 93.0683 CH13NNaP+ 5 93.0678 5.95 + 95.0841 CH15NNaP+ 5 95.0834 7.32 + 109.1021 C4H16NP+ 2 109.1015 5.71 + 121.1003 C9H13+ 5 121.1012 -6.91 + 145.9842 C4H2O6+ 5 145.9846 -2.36 + 194.9999 C12H4OP+ 4 194.9994 2.42 + 205.1812 C7H28NO3P+ 8 205.1801 5.26 + 255.2367 C3H39NNaO7P+ 9 255.2356 4.08 + 256.9638 C13HNNaO2P+ 6 256.9637 0.45 + 321.2821 C12H42NaO7+ 12 321.2823 -0.57 + 441.2365 C21H39NaO6P+ 3 441.2376 -2.68 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 81.0691 137.1 541 + 83.0839 121.2 478 + 93.0683 92.2 364 + 95.0841 144.3 570 + 109.1021 137.5 543 + 121.1003 50.5 199 + 145.9842 147.3 581 + 194.9999 252.9 999 + 205.1812 42.9 169 + 255.2367 62.6 247 + 256.9638 43.6 172 + 321.2821 32.1 126 + 441.2365 120 473 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106117_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106117_9EE2.txt new file mode 100644 index 00000000000..808df8c31c2 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106117_9EE2.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106117_9EE2 +RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1061 +CH$NAME: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C23H46NO7P +CH$EXACT_MASS: 479.3012 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])O +CH$IUPAC: InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1 +CH$LINK: CHEBI 74971 +CH$LINK: LIPIDMAPS LMGP02050004 +CH$LINK: PUBCHEM CID:9547071 +CH$LINK: INCHIKEY PYVRVRFVLRNJLY-MZMPXXGTSA-N +CH$LINK: CHEMSPIDER 7826021 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 104-504 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.212 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 480.31 +MS$FOCUSED_ION: PRECURSOR_M/Z 502.2904 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24484 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0zfr-0111960000-89baa8060a1eeebe7bc2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 104.9932 C4H2NaO2+ 2 104.9947 -13.96 + 120.9649 H3NaO4P+ 1 120.9661 -9.88 + 164.0057 C6H5NaO4+ 4 164.008 -14.23 + 187.0964 C9H15O4+ 8 187.0965 -0.58 + 211.2049 C14H27O+ 8 211.2056 -3.29 + 262.9743 C12H3NNaO3P+ 6 262.9743 0.13 + 277.1772 C15H26NaO3+ 9 277.1774 -0.8 + 338.9637 C23O2P+ 8 338.963 1.96 + 339.2854 C12H45NaO6P+ 9 339.2846 2.49 + 380.2807 C21H42NaO2P+ 13 380.2815 -2.08 + 417.9655 C22H4NaO6P+ 1 417.9638 4.18 + 420.9713 C21H5NNaO6P+ 2 420.9747 -8.03 + 441.2346 C21H39NaO6P+ 4 441.2376 -6.85 + 443.0981 C23H18NNaO7+ 2 443.0975 1.18 + 459.2497 C23H40O7P+ 2 459.2506 -2.01 + 460.2548 C21H42NaO7P+ 4 460.256 -2.58 + 502.2909 C23H46NNaO7P+ 1 502.2904 0.92 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 104.9932 62.5 29 + 120.9649 115.3 54 + 164.0057 233.9 110 + 187.0964 142.7 67 + 211.2049 141.6 66 + 262.9743 172.8 81 + 277.1772 44.9 21 + 338.9637 148.6 70 + 339.2854 416.7 197 + 380.2807 53.8 25 + 417.9655 69.2 32 + 420.9713 679.6 321 + 441.2346 656.2 310 + 443.0981 87.7 41 + 459.2497 1302.1 615 + 460.2548 59.6 28 + 502.2909 2112.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106117_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106117_CC60.txt new file mode 100644 index 00000000000..36aae2b7919 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106117_CC60.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106117_CC60 +RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1061 +CH$NAME: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C23H46NO7P +CH$EXACT_MASS: 479.3012 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])O +CH$IUPAC: InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1 +CH$LINK: CHEBI 74971 +CH$LINK: LIPIDMAPS LMGP02050004 +CH$LINK: PUBCHEM CID:9547071 +CH$LINK: INCHIKEY PYVRVRFVLRNJLY-MZMPXXGTSA-N +CH$LINK: CHEMSPIDER 7826021 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 97-994 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.209 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 480.3106 +MS$FOCUSED_ION: PRECURSOR_M/Z 502.2904 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25738 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0102900000-75b1873572adb4df39c7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 120.9662 H3NaO4P+ 3 120.9661 0.73 + 121.1019 C5H16NP+ 4 121.1015 3.15 + 145.9952 C6H3NaO3+ 4 145.9974 -15.38 + 164.01 C8H4O4+ 7 164.0104 -2.46 + 176.9903 C4H3NO7+ 6 176.9904 -0.63 + 177.1619 C7H25NNaP+ 6 177.1617 1.13 + 182.0029 C14N+ 5 182.0025 2.01 + 195.0058 C6H7NNaO3P+ 8 195.0056 1.05 + 256.9625 C12H2O5P+ 5 256.9634 -3.47 + 260.9604 C14NO3P+ 5 260.961 -2.29 + 262.9811 C12H2NNaO5+ 4 262.9825 -5.29 + 272.9736 C16H2O3P+ 7 272.9736 0.04 + 305.2295 C14H34NaO5+ 12 305.2298 -1.02 + 338.9659 C14H5NaO7P+ 7 338.9665 -1.83 + 339.2889 C21H39O3+ 9 339.2894 -1.38 + 361.2755 C19H40NO3P+ 9 361.274 4.06 + 393.19 C21H29O7+ 8 393.1908 -2.01 + 415.0395 C23H12O6P+ 2 415.0366 7.03 + 441.2389 C23H38O6P+ 2 441.2401 -2.57 + 442.2487 C23H39O6P+ 2 442.2479 1.91 + 459.2497 C23H40O7P+ 2 459.2506 -2.1 + 460.2496 C22H39NO7P+ 4 460.2459 8.07 + 484.2772 C23H44NNaO6P+ 1 484.2798 -5.42 + 485.2627 C23H43NaO7P+ 2 485.2639 -2.35 + 502.2921 C23H46NNaO7P+ 1 502.2904 3.43 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 120.9662 60.6 20 + 121.1019 48.9 16 + 145.9952 42.9 14 + 164.01 199.2 67 + 176.9903 212.6 71 + 177.1619 222.1 74 + 182.0029 41.5 13 + 195.0058 60 20 + 256.9625 99.3 33 + 260.9604 72.3 24 + 262.9811 75.9 25 + 272.9736 35.3 11 + 305.2295 119.2 40 + 338.9659 560.8 188 + 339.2889 457.2 153 + 361.2755 145.2 48 + 393.19 71.7 24 + 415.0395 85.1 28 + 441.2389 326.5 109 + 442.2487 154.5 51 + 459.2497 2968 999 + 460.2496 585.2 196 + 484.2772 63.4 21 + 485.2627 102.1 34 + 502.2921 160.2 53 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106123_D7C8.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106123_D7C8.txt new file mode 100644 index 00000000000..36aeb331caa --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106123_D7C8.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106123_D7C8 +RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+NH4]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1061 +CH$NAME: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C23H46NO7P +CH$EXACT_MASS: 479.3012 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])O +CH$IUPAC: InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1 +CH$LINK: CHEBI 74971 +CH$LINK: LIPIDMAPS LMGP02050004 +CH$LINK: PUBCHEM CID:9547071 +CH$LINK: INCHIKEY PYVRVRFVLRNJLY-MZMPXXGTSA-N +CH$LINK: CHEMSPIDER 7826021 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 89-315 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.294 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9651 +MS$FOCUSED_ION: PRECURSOR_M/Z 497.335 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3572 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-4091000000-07b238c4568f913e8911 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0611 H12NO2P+ 2 89.06 12.23 + 98.975 C2N2OP+ 1 98.9743 7.03 + 214.9488 C5N2O6P+ 2 214.9488 -0.41 + 256.9629 C12H2O5P+ 3 256.9634 -2.23 + 314.9994 C22H4OP+ 7 314.9994 -0.16 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 89.0611 135.6 204 + 98.975 234.1 353 + 214.9488 56.4 85 + 256.9629 661.6 999 + 314.9994 84.2 127 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106123_E2CE.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106123_E2CE.txt new file mode 100644 index 00000000000..7c6013907f8 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106123_E2CE.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106123_E2CE +RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+NH4]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1061 +CH$NAME: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C23H46NO7P +CH$EXACT_MASS: 479.3012 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])O +CH$IUPAC: InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1 +CH$LINK: CHEBI 74971 +CH$LINK: LIPIDMAPS LMGP02050004 +CH$LINK: PUBCHEM CID:9547071 +CH$LINK: INCHIKEY PYVRVRFVLRNJLY-MZMPXXGTSA-N +CH$LINK: CHEMSPIDER 7826021 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 153-498 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.268 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9653 +MS$FOCUSED_ION: PRECURSOR_M/Z 497.335 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8130 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-0239400000-7d3bf4a7b7b5b630e412 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 153.0871 C4H13N2O4+ 3 153.087 0.68 + 180.9785 C6H2N2O3P+ 3 180.9798 -7.01 + 256.9649 C15NO2P+ 3 256.9661 -4.59 + 285.2409 C10H38O6P+ 7 285.2401 3.14 + 338.9656 C23O2P+ 4 338.963 7.42 + 414.9533 C23N2O5P+ 1 414.9539 -1.47 + 415.958 C23HN2O5P+ 1 415.9618 -8.99 + 497.3451 C23H50N2O7P+ 1 497.335 20.29 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 153.0871 85.4 97 + 180.9785 112.3 128 + 256.9649 305.7 349 + 285.2409 48 54 + 338.9656 873.8 999 + 414.9533 113.7 130 + 415.958 98.2 112 + 497.3451 176.9 202 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106126_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106126_9C9C.txt new file mode 100644 index 00000000000..79b4592b738 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106126_9C9C.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106126_9C9C +RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1061 +CH$NAME: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C23H46NO7P +CH$EXACT_MASS: 479.3012 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])O +CH$IUPAC: InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1 +CH$LINK: CHEBI 74971 +CH$LINK: LIPIDMAPS LMGP02050004 +CH$LINK: PUBCHEM CID:9547071 +CH$LINK: INCHIKEY PYVRVRFVLRNJLY-MZMPXXGTSA-N +CH$LINK: CHEMSPIDER 7826021 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1688 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.164 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 478.2954 +MS$FOCUSED_ION: PRECURSOR_M/Z 478.2939 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 70885 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-2390000000-265b1f99f7802a86633f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9597 O3P- 1 78.9591 7.95 + 119.9846 C6O3- 2 119.9853 -5.45 + 122.0008 C6H2O3- 3 122.0009 -0.89 + 122.9835 C2H4O4P- 2 122.9853 -14.51 + 140.0124 C2H7NO4P- 3 140.0118 4.42 + 152.994 C3H6O5P- 2 152.9958 -11.95 + 166.0238 CH11O7P- 3 166.0248 -6.25 + 166.0364 C4H8NO6- 2 166.0357 4.14 + 196.0361 C9H8O5- 5 196.0377 -8.09 + 196.1385 C12H21P- 3 196.1386 -0.83 + 214.0618 C6H15O6P- 4 214.0612 2.98 + 281.2488 C14H36NO2P- 6 281.2489 -0.35 + 282.2521 C11H39O5P- 5 282.2541 -7.08 + 282.329 C20H42- 3 282.3292 -0.66 + 326.1604 C16H24NO6- 6 326.1609 -1.55 + 372.0754 C19H17O6P- 2 372.0768 -3.7 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 78.9597 2439.5 312 + 119.9846 135.4 17 + 122.0008 186.3 23 + 122.9835 92.8 11 + 140.0124 1565.9 200 + 152.994 334.5 42 + 166.0238 196.4 25 + 166.0364 52 6 + 196.0361 851.5 109 + 196.1385 44.1 5 + 214.0618 19 2 + 281.2488 7796.7 999 + 282.2521 908.6 116 + 282.329 56.4 7 + 326.1604 67 8 + 372.0754 19.8 2 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106126_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106126_9CB7.txt new file mode 100644 index 00000000000..ba31de6cdc2 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106126_9CB7.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106126_9CB7 +RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1061 +CH$NAME: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C23H46NO7P +CH$EXACT_MASS: 479.3012 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])O +CH$IUPAC: InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1 +CH$LINK: CHEBI 74971 +CH$LINK: LIPIDMAPS LMGP02050004 +CH$LINK: PUBCHEM CID:9547071 +CH$LINK: INCHIKEY PYVRVRFVLRNJLY-MZMPXXGTSA-N +CH$LINK: CHEMSPIDER 7826021 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1612 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.164 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 478.295 +MS$FOCUSED_ION: PRECURSOR_M/Z 478.2939 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 238572 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0059-0070900000-18bad62eb5c4b2fc6665 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9586 O3P- 1 78.9591 -6.07 + 140.0135 C9H2NO- 3 140.0142 -4.98 + 143.0367 C9H5NO- 3 143.0377 -6.87 + 152.9917 C2H3NO7- 2 152.9915 1.24 + 196.0365 C9H8O5- 5 196.0377 -6.4 + 197.0543 C5H11NO7- 3 197.0541 0.83 + 214.0487 C5H13NO6P- 3 214.0486 0.43 + 214.306 C9H42O4- 2 214.3089 -13.34 + 220.9608 C9H2O5P- 1 220.9645 -16.89 + 227.0256 C13H8O2P- 3 227.0267 -5.11 + 281.2485 C18H33O2- 6 281.2486 -0.21 + 282.251 C10H36NO7- 5 282.2497 4.4 + 282.3399 C16H44NO2- 1 282.3378 7.64 + 308.2141 C22H28O- 6 308.2146 -1.66 + 478.2948 C23H45NO7P- 1 478.2939 1.81 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 78.9586 164.1 7 + 140.0135 184.5 8 + 143.0367 23 1 + 152.9917 66.2 3 + 196.0365 1503 68 + 197.0543 42 1 + 214.0487 417 19 + 214.306 40.1 1 + 220.9608 42.2 1 + 227.0256 38.2 1 + 281.2485 16619.2 758 + 282.251 1595.4 72 + 282.3399 81.1 3 + 308.2141 76.2 3 + 478.2948 21881.4 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106126_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106126_B8BB.txt new file mode 100644 index 00000000000..69feda639bf --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106126_B8BB.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106126_B8BB +RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1061 +CH$NAME: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (Z)-octadec-9-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C23H46NO7P +CH$EXACT_MASS: 479.3012 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])O +CH$IUPAC: InChI=1S/C23H46NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(26)29-20-22(25)21-31-32(27,28)30-19-18-24/h9-10,22,25H,2-8,11-21,24H2,1H3,(H,27,28)/b10-9-/t22-/m1/s1 +CH$LINK: CHEBI 74971 +CH$LINK: LIPIDMAPS LMGP02050004 +CH$LINK: PUBCHEM CID:9547071 +CH$LINK: INCHIKEY PYVRVRFVLRNJLY-MZMPXXGTSA-N +CH$LINK: CHEMSPIDER 7826021 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1678 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.145 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 478.2939 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 117117 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0190000000-ad7e075ddc60ec7b31af +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9583 O3P- 1 78.9591 -9.38 + 140.0109 C6H4O4- 3 140.0115 -4.46 + 152.9959 C3H6O5P- 3 152.9958 0.57 + 153.0395 C4H9O6- 3 153.0405 -6.57 + 166.0267 C8H6O4- 4 166.0272 -2.49 + 170.2967 C11H38- 3 170.2979 -6.79 + 196.0376 C9H8O5- 3 196.0377 -0.41 + 214.0481 C9H10O6- 3 214.0483 -0.67 + 214.22 C13H28NO- 4 214.2176 11.25 + 214.2588 C7H36NO5- 2 214.2599 -5.34 + 215.0498 C16H7O- 3 215.0502 -1.85 + 280.0571 C13H12O7- 6 280.0589 -6.4 + 280.243 C14H35NO2P- 6 280.2411 6.96 + 281.2491 C14H36NO2P- 5 281.2489 0.56 + 282.2531 C11H39O5P- 5 282.2541 -3.43 + 302.25 C20H32NO- 5 302.2489 3.39 + 478.2928 C23H45NO7P- 1 478.2939 -2.23 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 78.9583 76.2 4 + 140.0109 65 3 + 152.9959 206.1 12 + 153.0395 17.4 1 + 166.0267 153.5 9 + 170.2967 33 2 + 196.0376 2398.2 146 + 214.0481 288.2 17 + 214.22 23 1 + 214.2588 35.3 2 + 215.0498 205.4 12 + 280.0571 52.2 3 + 280.243 51 3 + 281.2491 16360.1 999 + 282.2531 1919.3 117 + 302.25 25.2 1 + 478.2928 1080.1 65 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106206_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106206_EF88.txt new file mode 100644 index 00000000000..c33768406b0 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106206_EF88.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106206_EF88 +RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1062 +CH$NAME: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine +CH$NAME: (2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H46NO9P +CH$EXACT_MASS: 523.2910 +CH$SMILES: [H][C@@](O)(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OC[C@]([H])(N)C(O)=O +CH$IUPAC: InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/b10-9-/t21-,22+/m1/s1 +CH$LINK: CHEBI 52649 +CH$LINK: LIPIDMAPS LMGP03050001 +CH$LINK: PUBCHEM CID:9547099 +CH$LINK: INCHIKEY JZWNYZVVZXZRRH-YFKVPUFHSA-N +CH$LINK: CHEMSPIDER 7826049 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-525 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.239 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 338.3431 +MS$FOCUSED_ION: PRECURSOR_M/Z 524.2983 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24230 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-3309000000-bce78404a6a91a00e0b2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0707 C2H12NP+ 2 81.0702 5.71 + 88.0391 C3H6NO2+ 1 88.0393 -1.87 + 91.0521 H12O3P+ 2 91.0519 2.85 + 93.0705 C3H12NP+ 2 93.0702 3.77 + 97.0631 C6H9O+ 2 97.0648 -16.94 + 98.9838 H4O4P+ 1 98.9842 -3.53 + 106.0492 C3H8NO3+ 2 106.0499 -6.39 + 109.0991 CH18O3P+ 3 109.0988 2.51 + 121.0996 C2H18O3P+ 3 121.0988 6.18 + 155.0089 C3H8O5P+ 3 155.0104 -9.41 + 173.0194 C3H10O6P+ 5 173.021 -9.02 + 181.1586 C12H21O+ 3 181.1587 -0.34 + 186.0176 C10H4NO3+ 4 186.0186 -5.35 + 242.0458 C13H8NO4+ 5 242.0448 4.19 + 253.2519 C17H33O+ 5 253.2526 -2.85 + 262.9749 C11H4O6P+ 3 262.974 3.38 + 265.25 C11H38O4P+ 6 265.2502 -0.95 + 339.289 C21H39O3+ 8 339.2894 -1.24 + 340.2923 C13H42NO8+ 7 340.2905 5.17 + 352.2817 C18H40O6+ 7 352.2819 -0.82 + 353.2776 C17H39NO6+ 7 353.2772 1.28 + 403.9534 C23HO6P+ 3 403.9505 7.24 + 419.2633 C21H39O8+ 5 419.2639 -1.62 + 492.3285 C24H46NO9+ 1 492.3167 23.91 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 81.0707 123.6 44 + 88.0391 541.3 196 + 91.0521 214 77 + 93.0705 61.2 22 + 97.0631 141.3 51 + 98.9838 298.6 108 + 106.0492 362.8 131 + 109.0991 109.9 39 + 121.0996 103 37 + 155.0089 471.7 171 + 173.0194 159.1 57 + 181.1586 122.7 44 + 186.0176 61 22 + 242.0458 26 9 + 253.2519 40.5 14 + 262.9749 93.6 33 + 265.25 103.4 37 + 339.289 2752.3 999 + 340.2923 643.3 233 + 352.2817 207.8 75 + 353.2776 45.1 16 + 403.9534 68 24 + 419.2633 130.7 47 + 492.3285 100.1 36 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106206_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106206_F638.txt new file mode 100644 index 00000000000..645dd30df84 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106206_F638.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106206_F638 +RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1062 +CH$NAME: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine +CH$NAME: (2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H46NO9P +CH$EXACT_MASS: 523.2910 +CH$SMILES: [H][C@@](O)(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OC[C@]([H])(N)C(O)=O +CH$IUPAC: InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/b10-9-/t21-,22+/m1/s1 +CH$LINK: CHEBI 52649 +CH$LINK: LIPIDMAPS LMGP03050001 +CH$LINK: PUBCHEM CID:9547099 +CH$LINK: INCHIKEY JZWNYZVVZXZRRH-YFKVPUFHSA-N +CH$LINK: CHEMSPIDER 7826049 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 83-526 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.241 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 338.3428 +MS$FOCUSED_ION: PRECURSOR_M/Z 524.2983 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27100 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-052r-1409030000-e5fc603225f320a3b5d7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0852 C6H11+ 2 83.0855 -4.04 + 88.0398 C3H6NO2+ 1 88.0393 5.88 + 106.0497 C3H8NO3+ 2 106.0499 -1.88 + 155.0097 C3H8O5P+ 4 155.0104 -4.58 + 173.0217 C3H10O6P+ 4 173.021 4.28 + 260.0481 C13H11NO3P+ 6 260.0471 3.71 + 265.2562 C4H42O9P+ 7 265.2561 0.33 + 339.2181 C15H34NO5P+ 7 339.2169 3.37 + 339.2892 C21H39O3+ 8 339.2894 -0.49 + 340.2912 C13H42NO8+ 6 340.2905 2.18 + 352.2865 C21H38NO3+ 7 352.2846 5.41 + 419.2535 C20H37NO8+ 5 419.2514 5.06 + 489.2863 C24H44NO7P+ 2 489.285 2.64 + 506.2886 C24H45NO8P+ 1 506.2877 1.66 + 507.2896 C24H46NO8P+ 1 507.2956 -11.8 + 524.2993 C24H47NO9P+ 1 524.2983 2 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 83.0852 102.1 42 + 88.0398 358.3 150 + 106.0497 552.8 232 + 155.0097 857.2 360 + 173.0217 127.3 53 + 260.0481 60.9 25 + 265.2562 70.3 29 + 339.2181 147.4 61 + 339.2892 2375.4 999 + 340.2912 375.6 157 + 352.2865 471.4 198 + 419.2535 246.9 103 + 489.2863 56.8 23 + 506.2886 750.3 315 + 507.2896 170.6 71 + 524.2993 353.3 148 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106206_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106206_FB57.txt new file mode 100644 index 00000000000..d81b1443275 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106206_FB57.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106206_FB57 +RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1062 +CH$NAME: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine +CH$NAME: (2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H46NO9P +CH$EXACT_MASS: 523.2910 +CH$SMILES: [H][C@@](O)(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OC[C@]([H])(N)C(O)=O +CH$IUPAC: InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/b10-9-/t21-,22+/m1/s1 +CH$LINK: CHEBI 52649 +CH$LINK: LIPIDMAPS LMGP03050001 +CH$LINK: PUBCHEM CID:9547099 +CH$LINK: INCHIKEY JZWNYZVVZXZRRH-YFKVPUFHSA-N +CH$LINK: CHEMSPIDER 7826049 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-951 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.240 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 338.3428 +MS$FOCUSED_ION: PRECURSOR_M/Z 524.2983 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14905 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000j-9200000000-e699714fc52bbd4ea169 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0076 C2H2NO2+ 1 72.008 -5.36 + 79.0533 C6H7+ 2 79.0542 -11.89 + 83.0854 C6H11+ 2 83.0855 -2.1 + 88.0399 C3H6NO2+ 1 88.0393 6.89 + 95.0862 C3H14NP+ 2 95.0858 3.89 + 96.0894 H17O3P+ 1 96.091 -16.95 + 97.1012 C7H13+ 3 97.1012 0.31 + 97.3458 C3H45O+ 1 97.3465 -7.45 + 98.9845 H4O4P+ 2 98.9842 3.03 + 107.0822 CH16O3P+ 1 107.0832 -8.69 + 109.099 CH18O3P+ 3 109.0988 1.71 + 111.0797 C7H11O+ 3 111.0804 -7 + 121.0994 C2H18O3P+ 3 121.0988 4.82 + 124.0735 H15NO4P+ 3 124.0733 1.04 + 135.1123 C3H20O3P+ 2 135.1145 -15.95 + 137.1318 C10H17+ 3 137.1325 -4.84 + 149.1342 C7H20NP+ 2 149.1328 9.69 + 211.1764 C2H30NO7P+ 3 211.1754 4.52 + 216.9456 C5NO7P+ 1 216.9407 22.69 + 247.241 C18H31+ 5 247.242 -4.08 + 256.9641 C12H2O5P+ 2 256.9634 2.7 + 306.2853 C13H40NO6+ 7 306.285 0.81 + 339.2874 C14H44O6P+ 8 339.287 1.19 + 340.3002 C24H38N+ 7 340.2999 1.03 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 72.0076 80.9 63 + 79.0533 104.3 82 + 83.0854 312.8 246 + 88.0399 1267 999 + 95.0862 218.3 172 + 96.0894 68 53 + 97.1012 95.9 75 + 97.3458 22.4 17 + 98.9845 760.2 599 + 107.0822 89.8 70 + 109.099 145 114 + 111.0797 112.2 88 + 121.0994 212.4 167 + 124.0735 42.4 33 + 135.1123 121.8 96 + 137.1318 132.9 104 + 149.1342 59.7 47 + 211.1764 26.8 21 + 216.9456 50.8 40 + 247.241 91.2 71 + 256.9641 90.9 71 + 306.2853 33.8 26 + 339.2874 161 126 + 340.3002 30 23 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106226_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106226_9C9C.txt new file mode 100644 index 00000000000..3d145f92e84 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106226_9C9C.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106226_9C9C +RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1062 +CH$NAME: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine +CH$NAME: (2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H46NO9P +CH$EXACT_MASS: 523.2910 +CH$SMILES: [H][C@@](O)(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OC[C@]([H])(N)C(O)=O +CH$IUPAC: InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/b10-9-/t21-,22+/m1/s1 +CH$LINK: CHEBI 52649 +CH$LINK: LIPIDMAPS LMGP03050001 +CH$LINK: PUBCHEM CID:9547099 +CH$LINK: INCHIKEY JZWNYZVVZXZRRH-YFKVPUFHSA-N +CH$LINK: CHEMSPIDER 7826049 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1364 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.170 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2837 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 53748 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0ufr-6910000000-c2a412b5fa76231d8630 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.1094 CH18OP- 1 77.1101 -9.37 + 78.9595 O3P- 1 78.9591 6.21 + 96.9688 H2O4P- 1 96.9696 -8.59 + 97.0136 CH5O5- 1 97.0142 -6.94 + 150.978 C3H4O5P- 3 150.9802 -14.22 + 152.9958 C3H6O5P- 3 152.9958 -0.32 + 153.9979 C10H3P- 2 153.9978 0.86 + 173.9944 C2H7O7P- 4 173.9935 5.24 + 281.2524 C11H37O7- 6 281.2545 -7.39 + 281.3112 C9H45O8- 5 281.312 -2.67 + 282.2481 C18H35P- 6 282.2482 -0.15 + 293.2903 C13H41O6- 5 293.2909 -1.89 + 293.3064 C13H44NO3P- 5 293.3064 -0.21 + 462.126 C22H25NO8P- 1 462.1323 -13.63 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 77.1094 33 5 + 78.9595 4140.5 666 + 96.9688 435.9 70 + 97.0136 24 3 + 150.978 180.9 29 + 152.9958 6208.5 999 + 153.9979 164.8 26 + 173.9944 49.7 7 + 281.2524 462 74 + 281.3112 36.2 5 + 282.2481 37 5 + 293.2903 186 29 + 293.3064 82.8 13 + 462.126 25.8 4 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106226_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106226_9CB7.txt new file mode 100644 index 00000000000..cf591559460 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106226_9CB7.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106226_9CB7 +RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1062 +CH$NAME: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine +CH$NAME: (2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H46NO9P +CH$EXACT_MASS: 523.2910 +CH$SMILES: [H][C@@](O)(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OC[C@]([H])(N)C(O)=O +CH$IUPAC: InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/b10-9-/t21-,22+/m1/s1 +CH$LINK: CHEBI 52649 +CH$LINK: LIPIDMAPS LMGP03050001 +CH$LINK: PUBCHEM CID:9547099 +CH$LINK: INCHIKEY JZWNYZVVZXZRRH-YFKVPUFHSA-N +CH$LINK: CHEMSPIDER 7826049 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1505 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.168 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2837 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 75179 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0fki-0500980000-828b9b297ba368e63c3d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9588 O3P- 1 78.9591 -3.6 + 79.9653 HO3P- 1 79.9669 -19.25 + 146.0155 C12H2- 3 146.0162 -4.85 + 152.9956 C3H6O5P- 3 152.9958 -1.3 + 171.003 C2H5NO8- 3 171.0021 5.55 + 177.2697 C9H38P- 3 177.2717 -11.26 + 335.1906 C22H25NO2- 6 335.1891 4.41 + 341.97 C18NO7- 3 341.968 5.67 + 406.2579 C16H41NO8P- 6 406.2575 1.01 + 433.0855 C24H18O6P- 4 433.0846 1.97 + 435.2514 C21H40O7P- 5 435.2517 -0.79 + 436.2582 C21H41O7P- 5 436.2595 -3.18 + 522.2838 C24H45NO9P- 1 522.2837 0.04 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 78.9588 426.7 84 + 79.9653 109.1 21 + 146.0155 42.2 8 + 152.9956 2747.1 544 + 171.003 63.3 12 + 177.2697 82.5 16 + 335.1906 28.1 5 + 341.97 60 11 + 406.2579 86.5 17 + 433.0855 36.2 7 + 435.2514 4123.3 817 + 436.2582 905.9 179 + 522.2838 5041.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106226_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106226_B8BB.txt new file mode 100644 index 00000000000..3c2419d1c70 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106226_B8BB.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106226_B8BB +RECORD_TITLE: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1062 +CH$NAME: 1-(9Z-octadecenoyl)-sn-glycero-3-phosphoserine +CH$NAME: (2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H46NO9P +CH$EXACT_MASS: 523.2910 +CH$SMILES: [H][C@@](O)(COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(=O)OC[C@]([H])(N)C(O)=O +CH$IUPAC: InChI=1S/C24H46NO9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)32-18-21(26)19-33-35(30,31)34-20-22(25)24(28)29/h9-10,21-22,26H,2-8,11-20,25H2,1H3,(H,28,29)(H,30,31)/b10-9-/t21-,22+/m1/s1 +CH$LINK: CHEBI 52649 +CH$LINK: LIPIDMAPS LMGP03050001 +CH$LINK: PUBCHEM CID:9547099 +CH$LINK: INCHIKEY JZWNYZVVZXZRRH-YFKVPUFHSA-N +CH$LINK: CHEMSPIDER 7826049 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1670 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.164 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 522.2837 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 65762 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0udi-1900400000-11331250a2f0c084295a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.959 O3P- 1 78.9591 -0.81 + 96.9704 H2O4P- 2 96.9696 8.16 + 113.0956 H18O4P- 3 113.0948 6.91 + 122.2834 C3H38O3- 2 122.2826 5.87 + 144.316 C3H45O2P- 1 144.3163 -1.91 + 152.9957 C3H6O5P- 3 152.9958 -0.56 + 153.9971 C10H3P- 3 153.9978 -4.44 + 171.0069 C3H8O6P- 3 171.0064 2.77 + 182.1005 C3H18O8- 3 182.1007 -1.27 + 216.9957 C10H4NO3P- 5 216.9934 10.29 + 226.3262 C10H45NOP- 2 226.3244 7.73 + 321.3155 C22H41O- 4 321.3163 -2.38 + 417.2436 C24H36NO3P- 6 417.2438 -0.53 + 435.2521 C21H40O7P- 6 435.2517 0.94 + 436.2551 C20H38NO9- 5 436.2552 -0.3 + 464.3049 C23H44O9- 1 464.2991 12.44 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 78.959 1144.2 164 + 96.9704 153.1 21 + 113.0956 40.2 5 + 122.2834 15.8 2 + 144.316 78 11 + 152.9957 6957.1 999 + 153.9971 126 18 + 171.0069 244.7 35 + 182.1005 21 3 + 216.9957 116.8 16 + 226.3262 53.8 7 + 321.3155 240.5 34 + 417.2436 142.1 20 + 435.2521 2969 426 + 436.2551 631.1 90 + 464.3049 56.5 8 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106319_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106319_9EE2.txt new file mode 100644 index 00000000000..329c8e15b04 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106319_9EE2.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106319_9EE2 +RECORD_TITLE: 1-hexadecanoyl-sn-glycerol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1063 +CH$NAME: 1-hexadecanoyl-sn-glycerol +CH$NAME: Glyceryl palmitate +CH$NAME: 2,3-dihydroxypropyl hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C19H38O4 +CH$EXACT_MASS: 330.2770 +CH$SMILES: CCCCCCCCCCCCCCCC(=O)OCC(CO)O +CH$IUPAC: InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3 +CH$LINK: CAS 542-44-9 +CH$LINK: CHEBI 69081 +CH$LINK: LIPIDMAPS LMGL01010001 +CH$LINK: PUBCHEM CID:14900 +CH$LINK: INCHIKEY QHZLMUACJMDIAE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 14201 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 137-354 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.210 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 388.3952 +MS$FOCUSED_ION: PRECURSOR_M/Z 353.2662 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6855 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0udi-0169000000-2410a5d2c1c6ebdc0b25 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 137.0923 C7H14NaO+ 1 137.0937 -9.81 + 158.9846 C10NaO+ 1 158.9841 2.87 + 264.9888 C16H2NaO3+ 2 264.9896 -3.14 + 292.9808 C17H2NaO4+ 2 292.9845 -12.63 + 353.266 C19H38NaO4+ 1 353.2662 -0.52 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 137.0923 51.6 99 + 158.9846 53 102 + 264.9888 183.2 352 + 292.9808 219.1 422 + 353.266 518.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106418_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106418_2347.txt new file mode 100644 index 00000000000..a73c17a4288 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106418_2347.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106418_2347 +RECORD_TITLE: 1-octadecanoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1064 +CH$NAME: 1-octadecanoyl-rac-glycerol +CH$NAME: Glyceryl monostearate +CH$NAME: 2,3-dihydroxypropyl octadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H42O4 +CH$EXACT_MASS: 358.3083 +CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O +CH$IUPAC: InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3 +CH$LINK: CAS 123-94-4 +CH$LINK: CHEBI 75555 +CH$LINK: KEGG D01947 +CH$LINK: LIPIDMAPS LMGL01010003 +CH$LINK: PUBCHEM CID:24699 +CH$LINK: INCHIKEY VBICKXHEKHSIBG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23095 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 91-383 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.213 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 388.3949 +MS$FOCUSED_ION: PRECURSOR_M/Z 381.2975 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1439 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001l-5900000000-4d061ca1f7bcdfacf49e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0548 C7H7+ 1 91.0542 5.87 + 130.0289 C5H6O4+ 1 130.0261 21.73 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 91.0548 85.2 596 + 130.0289 142.7 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106418_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106418_9EE2.txt new file mode 100644 index 00000000000..e24264a9fd8 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106418_9EE2.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106418_9EE2 +RECORD_TITLE: 1-octadecanoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1064 +CH$NAME: 1-octadecanoyl-rac-glycerol +CH$NAME: Glyceryl monostearate +CH$NAME: 2,3-dihydroxypropyl octadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H42O4 +CH$EXACT_MASS: 358.3083 +CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O +CH$IUPAC: InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3 +CH$LINK: CAS 123-94-4 +CH$LINK: CHEBI 75555 +CH$LINK: KEGG D01947 +CH$LINK: LIPIDMAPS LMGL01010003 +CH$LINK: PUBCHEM CID:24699 +CH$LINK: INCHIKEY VBICKXHEKHSIBG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23095 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 269-383 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.210 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 388.3952 +MS$FOCUSED_ION: PRECURSOR_M/Z 381.2975 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10325 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0009000000-50df5f8e58523738f85c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 299.1692 C19H23O3+ 2 299.1642 16.88 + 381.3001 C21H42NaO4+ 1 381.2975 6.75 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 299.1692 126.2 85 + 381.3001 1478.9 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106431_187B.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106431_187B.txt new file mode 100644 index 00000000000..f1e14c4f3c2 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106431_187B.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106431_187B +RECORD_TITLE: 1-octadecanoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1064 +CH$NAME: 1-octadecanoyl-rac-glycerol +CH$NAME: Glyceryl monostearate +CH$NAME: 2,3-dihydroxypropyl octadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H42O4 +CH$EXACT_MASS: 358.3083 +CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O +CH$IUPAC: InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3 +CH$LINK: CAS 123-94-4 +CH$LINK: CHEBI 75555 +CH$LINK: KEGG D01947 +CH$LINK: LIPIDMAPS LMGL01010003 +CH$LINK: PUBCHEM CID:24699 +CH$LINK: INCHIKEY VBICKXHEKHSIBG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23095 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 75-1696 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.168 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 417.3222 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12603 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-052b-0960000000-22f1a558c874b5bcc04d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 106.0645 C4H10O3- 1 106.0635 8.99 + 195.0806 C14H11O- 1 195.0815 -4.87 + 247.1942 C13H27O4- 1 247.1915 11.16 + 255.2125 C19H27- 2 255.2118 2.61 + 289.0573 C18H9O4- 1 289.0506 22.99 + 290.0607 C18H10O4- 1 290.0585 7.84 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 106.0645 91.7 547 + 195.0806 167.2 999 + 247.1942 15.2 90 + 255.2125 36.3 216 + 289.0573 81.1 484 + 290.0607 55.6 331 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106432_3B51.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106432_3B51.txt new file mode 100644 index 00000000000..e188e225d7a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106432_3B51.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106432_3B51 +RECORD_TITLE: 1-octadecanoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1064 +CH$NAME: 1-octadecanoyl-rac-glycerol +CH$NAME: Glyceryl monostearate +CH$NAME: 2,3-dihydroxypropyl octadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H42O4 +CH$EXACT_MASS: 358.3083 +CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O +CH$IUPAC: InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3 +CH$LINK: CAS 123-94-4 +CH$LINK: CHEBI 75555 +CH$LINK: KEGG D01947 +CH$LINK: LIPIDMAPS LMGL01010003 +CH$LINK: PUBCHEM CID:24699 +CH$LINK: INCHIKEY VBICKXHEKHSIBG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23095 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1690 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.170 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 417.3222 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25686 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-066r-1946000000-a7760524bde9b77153d1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0476 H9O5- 1 89.0455 22.85 + 111.9825 C4O4- 1 111.9802 20.56 + 115.0744 C6H11O2- 1 115.0765 -17.54 + 118.3104 CH42O4- 1 118.3089 12.83 + 128.3282 C3H44O3- 1 128.3296 -10.54 + 141.0741 C4H13O5- 2 141.0768 -19.72 + 194.2019 C14H26- 1 194.204 -10.93 + 216.0096 C11H4O5- 1 216.0064 14.88 + 221.2692 C10H37O4- 1 221.2697 -2.56 + 269.0149 C14H5O6- 1 269.0092 21.15 + 289.0865 C19H13O3- 1 289.087 -1.7 + 299.1361 C18H19O4- 1 299.1289 23.96 + 319.0947 C20H15O4- 1 319.0976 -9.16 + 355.1865 C22H27O4- 1 355.1915 -13.99 + 357.1742 C21H25O5- 1 357.1707 9.74 + 370.1789 C22H26O5- 1 370.1786 0.93 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 89.0476 59 487 + 111.9825 59.4 490 + 115.0744 121 999 + 118.3104 26.1 215 + 128.3282 44 363 + 141.0741 35 289 + 194.2019 24.2 200 + 216.0096 23.8 196 + 221.2692 23.8 196 + 269.0149 58.3 481 + 289.0865 20 165 + 299.1361 40 330 + 319.0947 32.2 265 + 355.1865 118.5 978 + 357.1742 33.1 273 + 370.1789 46.1 380 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106432_D0B8.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106432_D0B8.txt new file mode 100644 index 00000000000..116cd94a8ef --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106432_D0B8.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106432_D0B8 +RECORD_TITLE: 1-octadecanoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1064 +CH$NAME: 1-octadecanoyl-rac-glycerol +CH$NAME: Glyceryl monostearate +CH$NAME: 2,3-dihydroxypropyl octadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H42O4 +CH$EXACT_MASS: 358.3083 +CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)OCC(CO)O +CH$IUPAC: InChI=1S/C21H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h20,22-23H,2-19H2,1H3 +CH$LINK: CAS 123-94-4 +CH$LINK: CHEBI 75555 +CH$LINK: KEGG D01947 +CH$LINK: LIPIDMAPS LMGL01010003 +CH$LINK: PUBCHEM CID:24699 +CH$LINK: INCHIKEY VBICKXHEKHSIBG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 23095 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1677 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.164 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 417.3222 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15351 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-017l-0943000000-23e4aa6f994b1c1ee571 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 92.12 C5H16O- 1 92.1207 -7.4 + 117.0362 C8H5O- 1 117.0346 13.6 + 133.0083 C11H- 1 133.0084 -0.85 + 193.1822 C10H25O3- 1 193.1809 6.8 + 256.2981 C14H40O3- 1 256.2983 -0.87 + 259.9947 C19O2- 1 259.9904 16.62 + 265.2058 C13H29O5- 1 265.202 14.29 + 273.1502 C17H21O3- 1 273.1496 2.09 + 293.1775 C17H25O4- 1 293.1758 5.52 + 375.179 C21H27O6- 1 375.1813 -6.05 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 92.12 21.6 125 + 117.0362 171.5 999 + 133.0083 150.3 875 + 193.1822 56.7 330 + 256.2981 21.6 125 + 259.9947 23.8 138 + 265.2058 52.2 304 + 273.1502 39.1 227 + 293.1775 46 267 + 375.179 144.3 840 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106512_1273.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106512_1273.txt new file mode 100644 index 00000000000..43260f56cbd --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106512_1273.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106512_1273 +RECORD_TITLE: 1-octadecenoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1065 +CH$NAME: 1-octadecenoyl-rac-glycerol +CH$NAME: Glyceryl monooleate +CH$NAME: 2,3-dihydroxypropyl (Z)-octadec-9-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H40O4 +CH$EXACT_MASS: 356.2927 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O +CH$IUPAC: InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- +CH$LINK: CAS 111-03-5 +CH$LINK: CHEBI 75342 +CH$LINK: LIPIDMAPS LMGL01010005 +CH$LINK: PUBCHEM CID:5283468 +CH$LINK: INCHIKEY RZRNAYUHWVFMIP-KTKRTIGZSA-N +CH$LINK: CHEMSPIDER 4446588 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 83-284 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.128 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9648 +MS$FOCUSED_ION: PRECURSOR_M/Z 339.2894 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8861 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-01ot-9070000000-ea8c8462a7d41c726bb1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.1002 C7H13+ 1 97.1012 -10.21 + 210.0653 C14H10O2+ 1 210.0675 -10.54 + 283.1674 C19H23O2+ 1 283.1693 -6.48 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 97.1002 129.1 999 + 210.0653 77.1 596 + 283.1674 36.1 279 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106512_E098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106512_E098.txt new file mode 100644 index 00000000000..06c268a75e7 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106512_E098.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106512_E098 +RECORD_TITLE: 1-octadecenoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1065 +CH$NAME: 1-octadecenoyl-rac-glycerol +CH$NAME: Glyceryl monooleate +CH$NAME: 2,3-dihydroxypropyl (Z)-octadec-9-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H40O4 +CH$EXACT_MASS: 356.2927 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O +CH$IUPAC: InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- +CH$LINK: CAS 111-03-5 +CH$LINK: CHEBI 75342 +CH$LINK: LIPIDMAPS LMGL01010005 +CH$LINK: PUBCHEM CID:5283468 +CH$LINK: INCHIKEY RZRNAYUHWVFMIP-KTKRTIGZSA-N +CH$LINK: CHEMSPIDER 4446588 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 147-340 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.126 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9654 +MS$FOCUSED_ION: PRECURSOR_M/Z 339.2894 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12233 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00ls-0490000000-cd4f12f51a6b4dcede7e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 147.1141 C11H15+ 1 147.1168 -18.61 + 219.2732 C14H35O+ 1 219.2682 22.58 + 265.2524 C18H33O+ 1 265.2526 -0.65 + 283.1699 C19H23O2+ 1 283.1693 2.41 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 147.1141 237 850 + 219.2732 97.2 348 + 265.2524 76.5 274 + 283.1699 278.4 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106518_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106518_2347.txt new file mode 100644 index 00000000000..5207a03bb75 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106518_2347.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106518_2347 +RECORD_TITLE: 1-octadecenoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1065 +CH$NAME: 1-octadecenoyl-rac-glycerol +CH$NAME: Glyceryl monooleate +CH$NAME: 2,3-dihydroxypropyl (Z)-octadec-9-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H40O4 +CH$EXACT_MASS: 356.2927 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O +CH$IUPAC: InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- +CH$LINK: CAS 111-03-5 +CH$LINK: CHEBI 75342 +CH$LINK: LIPIDMAPS LMGL01010005 +CH$LINK: PUBCHEM CID:5283468 +CH$LINK: INCHIKEY RZRNAYUHWVFMIP-KTKRTIGZSA-N +CH$LINK: CHEMSPIDER 4446588 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 104-233 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.184 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 388.3949 +MS$FOCUSED_ION: PRECURSOR_M/Z 379.2819 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5701 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-003r-0390000000-fa5bebdf91f8436dc5ce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 176.0644 C14H8+ 1 176.0621 13.44 + 177.0706 C14H9+ 2 177.0699 4.11 + 178.0735 C12H11Na+ 2 178.0753 -10.28 + 203.0711 C12H11O3+ 2 203.0703 4.25 + 204.0787 C12H12O3+ 2 204.0781 3.2 + 232.0768 C13H12O4+ 1 232.073 16.2 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 176.0644 143.1 239 + 177.0706 33.9 56 + 178.0735 172.7 289 + 203.0711 40.2 67 + 204.0787 174.3 292 + 232.0768 596.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106518_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106518_9EE2.txt new file mode 100644 index 00000000000..3bd434d6758 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106518_9EE2.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106518_9EE2 +RECORD_TITLE: 1-octadecenoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1065 +CH$NAME: 1-octadecenoyl-rac-glycerol +CH$NAME: Glyceryl monooleate +CH$NAME: 2,3-dihydroxypropyl (Z)-octadec-9-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H40O4 +CH$EXACT_MASS: 356.2927 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O +CH$IUPAC: InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- +CH$LINK: CAS 111-03-5 +CH$LINK: CHEBI 75342 +CH$LINK: LIPIDMAPS LMGL01010005 +CH$LINK: PUBCHEM CID:5283468 +CH$LINK: INCHIKEY RZRNAYUHWVFMIP-KTKRTIGZSA-N +CH$LINK: CHEMSPIDER 4446588 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-381 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 388.3946 +MS$FOCUSED_ION: PRECURSOR_M/Z 379.2819 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20789 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004i-0029000000-ef3371597622e8b80423 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0851 C5H11+ 1 71.0855 -6.64 + 133.0891 C6H13O3+ 1 133.0859 23.69 + 232.0758 C13H12O4+ 2 232.073 11.93 + 233.0813 C13H13O4+ 2 233.0808 1.88 + 379.2823 C21H40NaO4+ 1 379.2819 1.19 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 71.0851 158.6 53 + 133.0891 39.9 13 + 232.0758 826.9 279 + 233.0813 89.9 30 + 379.2823 2953.7 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106518_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106518_CC60.txt new file mode 100644 index 00000000000..faedc288e14 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106518_CC60.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106518_CC60 +RECORD_TITLE: 1-octadecenoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1065 +CH$NAME: 1-octadecenoyl-rac-glycerol +CH$NAME: Glyceryl monooleate +CH$NAME: 2,3-dihydroxypropyl (Z)-octadec-9-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H40O4 +CH$EXACT_MASS: 356.2927 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O +CH$IUPAC: InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- +CH$LINK: CAS 111-03-5 +CH$LINK: CHEBI 75342 +CH$LINK: LIPIDMAPS LMGL01010005 +CH$LINK: PUBCHEM CID:5283468 +CH$LINK: INCHIKEY RZRNAYUHWVFMIP-KTKRTIGZSA-N +CH$LINK: CHEMSPIDER 4446588 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-380 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.156 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9647 +MS$FOCUSED_ION: PRECURSOR_M/Z 379.2819 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7188 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0f89-0490000000-53e0d87d3f7fb94ef358 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 105.0321 C5H6NaO+ 2 105.0311 9.4 + 151.0959 C6H15O4+ 2 151.0965 -3.69 + 204.0809 C12H12O3+ 1 204.0781 13.87 + 232.0752 C13H12O4+ 2 232.073 9.26 + 233.0783 C11H14NaO4+ 2 233.0784 -0.35 + 271.1348 C17H19O3+ 2 271.1329 7.09 + 379.2744 C21H40NaO4+ 1 379.2819 -19.62 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 105.0321 266.4 480 + 151.0959 230.1 415 + 204.0809 242.3 437 + 232.0752 553.5 999 + 233.0783 93.2 168 + 271.1348 61.1 110 + 379.2744 55.5 100 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106532_187B.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106532_187B.txt new file mode 100644 index 00000000000..fb276c4b724 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106532_187B.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106532_187B +RECORD_TITLE: 1-octadecenoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1065 +CH$NAME: 1-octadecenoyl-rac-glycerol +CH$NAME: Glyceryl monooleate +CH$NAME: 2,3-dihydroxypropyl (Z)-octadec-9-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H40O4 +CH$EXACT_MASS: 356.2927 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O +CH$IUPAC: InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- +CH$LINK: CAS 111-03-5 +CH$LINK: CHEBI 75342 +CH$LINK: LIPIDMAPS LMGL01010005 +CH$LINK: PUBCHEM CID:5283468 +CH$LINK: INCHIKEY RZRNAYUHWVFMIP-KTKRTIGZSA-N +CH$LINK: CHEMSPIDER 4446588 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1657 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.168 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 415.3065 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16325 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0adr-0924000000-732b682eff68fdd14765 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0853 C8H11- 1 107.0866 -11.91 + 138.1261 C6H18O3- 1 138.1261 -0.06 + 179.0678 C10H11O3- 1 179.0714 -19.72 + 279.119 C22H15- 2 279.1179 3.96 + 321.1394 C17H21O6- 1 321.1344 15.82 + 338.3087 C18H42O5- 1 338.3038 14.66 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 107.0853 100.8 999 + 138.1261 45.1 447 + 179.0678 25.1 248 + 279.119 43.9 435 + 321.1394 69.6 689 + 338.3087 23.8 235 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106533_3B51.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106533_3B51.txt new file mode 100644 index 00000000000..4a22e96476d --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106533_3B51.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106533_3B51 +RECORD_TITLE: 1-octadecenoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1065 +CH$NAME: 1-octadecenoyl-rac-glycerol +CH$NAME: Glyceryl monooleate +CH$NAME: 2,3-dihydroxypropyl (Z)-octadec-9-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H40O4 +CH$EXACT_MASS: 356.2927 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O +CH$IUPAC: InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- +CH$LINK: CAS 111-03-5 +CH$LINK: CHEBI 75342 +CH$LINK: LIPIDMAPS LMGL01010005 +CH$LINK: PUBCHEM CID:5283468 +CH$LINK: INCHIKEY RZRNAYUHWVFMIP-KTKRTIGZSA-N +CH$LINK: CHEMSPIDER 4446588 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1686 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.170 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 415.3065 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21724 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0i6r-0961000000-4a25d8ad5f6c115aec38 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 100.0026 H4O6- 1 100.0013 12.81 + 100.0391 CH8O5- 1 100.0377 14.14 + 117.0369 C8H5O- 1 117.0346 19.96 + 139.1332 C6H19O3- 1 139.134 -5.58 + 158.175 C3H26O6- 1 158.1735 9.86 + 164.2745 C8H36O2- 1 164.2721 14.57 + 166.0389 C12H6O- 1 166.0424 -21.21 + 207.138 C13H19O2- 1 207.1391 -4.97 + 213.1648 C16H21- 1 213.1649 -0.17 + 220.9882 C13HO4- 1 220.988 0.91 + 251.0101 C18H3O2- 1 251.0139 -15.12 + 266.0354 C19H6O2- 1 266.0373 -7.39 + 271.1604 C14H23O5- 1 271.1551 19.41 + 274.0985 C19H14O2- 1 274.0999 -5.09 + 278.0892 C18H14O3- 1 278.0948 -20.3 + 334.2157 C20H30O4- 1 334.215 2.34 + 346.1568 C23H22O3- 1 346.1574 -1.89 + 372.2348 C23H32O4- 1 372.2306 11.24 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 100.0026 183.5 999 + 100.0391 22.2 121 + 117.0369 141.9 772 + 139.1332 15.1 82 + 158.175 23.1 125 + 164.2745 64.7 352 + 166.0389 42.7 232 + 207.138 42.1 229 + 213.1648 36.7 199 + 220.9882 20.7 112 + 251.0101 19.8 108 + 266.0354 25.1 136 + 271.1604 17 92 + 274.0985 154.2 839 + 278.0892 42 228 + 334.2157 48.4 263 + 346.1568 30.8 167 + 372.2348 16.1 87 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106533_D0B8.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106533_D0B8.txt new file mode 100644 index 00000000000..d34579623fe --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106533_D0B8.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106533_D0B8 +RECORD_TITLE: 1-octadecenoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1065 +CH$NAME: 1-octadecenoyl-rac-glycerol +CH$NAME: Glyceryl monooleate +CH$NAME: 2,3-dihydroxypropyl (Z)-octadec-9-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H40O4 +CH$EXACT_MASS: 356.2927 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O +CH$IUPAC: InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- +CH$LINK: CAS 111-03-5 +CH$LINK: CHEBI 75342 +CH$LINK: LIPIDMAPS LMGL01010005 +CH$LINK: PUBCHEM CID:5283468 +CH$LINK: INCHIKEY RZRNAYUHWVFMIP-KTKRTIGZSA-N +CH$LINK: CHEMSPIDER 4446588 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1622 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.164 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 415.3065 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20390 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4l-0196000000-2509e299d6446398d353 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.1526 H22O4- 1 86.1524 3.04 + 116.063 C9H8- 1 116.0631 -0.91 + 132.995 C7HO3- 1 132.9931 14.41 + 194.1482 C9H22O4- 1 194.1524 -21.58 + 209.0796 C11H13O4- 1 209.0819 -11.32 + 220.2074 C12H28O3- 1 220.2044 13.6 + 227.1469 C16H19O- 2 227.1441 12.19 + 255.2318 C16H31O2- 1 255.233 -4.5 + 260.1572 C20H20- 2 260.157 0.58 + 305.1391 C17H21O5- 1 305.1394 -1.04 + 332.981 C21HO5- 1 332.9829 -5.76 + 340.1277 C20H20O5- 1 340.1316 -11.64 + 340.2079 C22H28O3- 1 340.2044 10.25 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 86.1526 25.1 109 + 116.063 23.3 101 + 132.995 43 186 + 194.1482 24 104 + 209.0796 230.1 999 + 220.2074 25.4 110 + 227.1469 26.5 115 + 255.2318 109.3 474 + 260.1572 33.1 143 + 305.1391 34.2 148 + 332.981 42.4 183 + 340.1277 223.9 971 + 340.2079 24.2 105 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106554_5C2A.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106554_5C2A.txt new file mode 100644 index 00000000000..d47c4aded98 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106554_5C2A.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106554_5C2A +RECORD_TITLE: 1-octadecenoyl-rac-glycerol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+HCOOH-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1065 +CH$NAME: 1-octadecenoyl-rac-glycerol +CH$NAME: Glyceryl monooleate +CH$NAME: 2,3-dihydroxypropyl (Z)-octadec-9-enoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H40O4 +CH$EXACT_MASS: 356.2927 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OCC(CO)O +CH$IUPAC: InChI=1S/C21H40O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)25-19-20(23)18-22/h9-10,20,22-23H,2-8,11-19H2,1H3/b10-9- +CH$LINK: CAS 111-03-5 +CH$LINK: CHEBI 75342 +CH$LINK: LIPIDMAPS LMGL01010005 +CH$LINK: PUBCHEM CID:5283468 +CH$LINK: INCHIKEY RZRNAYUHWVFMIP-KTKRTIGZSA-N +CH$LINK: CHEMSPIDER 4446588 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 85-1624 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.145 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 401.2909 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+HCOOH-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20421 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0006-0900000000-d60e125635734c7ac17a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 85.016 H5O5- 1 85.0142 20.89 + 117.0339 C8H5O- 1 117.0346 -5.74 + 154.0479 C4H10O6- 1 154.0483 -2.61 + 160.0328 C13H4- 1 160.0318 6.22 + 160.0708 C7H12O4- 1 160.0741 -20.85 + 164.0817 C10H12O2- 1 164.0843 -15.7 + 164.118 C11H16O- 1 164.1207 -16.45 + 179.055 C6H11O6- 1 179.0561 -5.97 + 194.0828 C7H14O6- 1 194.0796 16.35 + 195.0824 C14H11O- 1 195.0815 4.44 + 227.1401 C16H19O- 1 227.1441 -17.72 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 85.016 18.6 7 + 117.0339 173.9 69 + 154.0479 167.7 67 + 160.0328 131.2 52 + 160.0708 19.3 7 + 164.0817 103.6 41 + 164.118 91.5 36 + 179.055 69.6 27 + 194.0828 2487 999 + 195.0824 304.3 122 + 227.1401 56 22 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106626_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106626_9CB7.txt new file mode 100644 index 00000000000..fb80ac4ce35 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106626_9CB7.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106626_9CB7 +RECORD_TITLE: Myristic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1066 +CH$NAME: Myristic acid +CH$NAME: tetradecanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C14H28O2 +CH$EXACT_MASS: 228.2089 +CH$SMILES: CCCCCCCCCCCCCC(=O)O +CH$IUPAC: InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) +CH$LINK: CAS 544-63-8 +CH$LINK: CHEBI 28875 +CH$LINK: KEGG C06424 +CH$LINK: LIPIDMAPS LMFA01010014 +CH$LINK: PUBCHEM CID:11005 +CH$LINK: INCHIKEY TUNFSRHWOTWDNC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10539 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 74-1680 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.125 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 227.2017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 54120 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004i-0090000000-a54b38456e6394703667 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 227.2024 C14H27O2- 1 227.2017 3.19 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 227.2024 9879.3 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106626_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106626_B8BB.txt new file mode 100644 index 00000000000..055f5291555 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106626_B8BB.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106626_B8BB +RECORD_TITLE: Myristic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1066 +CH$NAME: Myristic acid +CH$NAME: tetradecanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C14H28O2 +CH$EXACT_MASS: 228.2089 +CH$SMILES: CCCCCCCCCCCCCC(=O)O +CH$IUPAC: InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16) +CH$LINK: CAS 544-63-8 +CH$LINK: CHEBI 28875 +CH$LINK: KEGG C06424 +CH$LINK: LIPIDMAPS LMFA01010014 +CH$LINK: PUBCHEM CID:11005 +CH$LINK: INCHIKEY TUNFSRHWOTWDNC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10539 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 74-1694 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.120 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 227.2017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10545 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0190000000-6146d5a36c47bada70ee +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 114.162 C5H22O2- 1 114.1625 -4.8 + 147.9965 C11O- 1 147.9955 6.96 + 151.0206 C11H3O- 1 151.0189 10.85 + 209.1884 C14H25O- 1 209.1911 -12.82 + 227.1989 C14H27O2- 1 227.2017 -12.24 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 114.162 17.1 67 + 147.9965 25.2 98 + 151.0206 20.8 81 + 209.1884 255.3 999 + 227.1989 66.2 258 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106726_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106726_9CB7.txt new file mode 100644 index 00000000000..195af9cce46 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106726_9CB7.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106726_9CB7 +RECORD_TITLE: Nervonic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1067 +CH$NAME: Nervonic acid +CH$NAME: (Z)-tetracos-15-enoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H46O2 +CH$EXACT_MASS: 366.3498 +CH$SMILES: CCCCCCCC\C=C/CCCCCCCCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9- +CH$LINK: CAS 506-37-6 +CH$LINK: CHEBI 44247 +CH$LINK: KEGG C08323 +CH$LINK: LIPIDMAPS LMFA01030092 +CH$LINK: PUBCHEM CID:5281120 +CH$LINK: INCHIKEY GWHCXVQVJPWHRF-KTKRTIGZSA-N +CH$LINK: CHEMSPIDER 4444565 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1700 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.139 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 365.3438 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.3425 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2774158 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014i-0009000000-9d8888ddc64a179719c2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 283.2637 C18H35O2- 1 283.2643 -1.86 + 284.2675 C18H36O2- 1 284.2721 -16.09 + 363.3186 C24H43O2- 1 363.3269 -22.83 + 365.3439 C24H45O2- 1 365.3425 3.87 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 283.2637 1103.6 14 + 284.2675 154.8 2 + 363.3186 100.3 1 + 365.3439 76571.4 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106726_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106726_B8BB.txt new file mode 100644 index 00000000000..242957ee990 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106726_B8BB.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106726_B8BB +RECORD_TITLE: Nervonic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1067 +CH$NAME: Nervonic acid +CH$NAME: (Z)-tetracos-15-enoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H46O2 +CH$EXACT_MASS: 366.3498 +CH$SMILES: CCCCCCCC\C=C/CCCCCCCCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C24H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h9-10H,2-8,11-23H2,1H3,(H,25,26)/b10-9- +CH$LINK: CAS 506-37-6 +CH$LINK: CHEBI 44247 +CH$LINK: KEGG C08323 +CH$LINK: LIPIDMAPS LMFA01030092 +CH$LINK: PUBCHEM CID:5281120 +CH$LINK: INCHIKEY GWHCXVQVJPWHRF-KTKRTIGZSA-N +CH$LINK: CHEMSPIDER 4444565 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1700 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.144 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 365.3428 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.3425 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3047233 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014i-0009000000-950dcb42ada6b711f847 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 179.052 C13H7O- 1 179.0502 9.85 + 283.2651 C18H35O2- 1 283.2643 2.83 + 365.343 C24H45O2- 1 365.3425 1.42 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 179.052 170.4 2 + 283.2651 885.2 13 + 365.343 65557.4 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106826_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106826_9CB7.txt new file mode 100644 index 00000000000..1bbcc2f5d60 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106826_9CB7.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106826_9CB7 +RECORD_TITLE: Pelargonic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1068 +CH$NAME: Pelargonic acid +CH$NAME: nonanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C9H18O2 +CH$EXACT_MASS: 158.1307 +CH$SMILES: CCCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-9(10)11/h2-8H2,1H3,(H,10,11) +CH$LINK: CAS 112-05-0 +CH$LINK: CHEBI 29019 +CH$LINK: KEGG C01601 +CH$LINK: LIPIDMAPS LMFA01010009 +CH$LINK: PUBCHEM CID:8158 +CH$LINK: INCHIKEY FBUKVWPVBMHYJY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 7866 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 157-1534 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.190 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 255.2339 +MS$FOCUSED_ION: PRECURSOR_M/Z 157.1234 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10028 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0900000000-db6f41952f951b65cbdb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 157.1228 C9H17O2- 1 157.1234 -3.53 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 157.1228 1192.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106926_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106926_9CB7.txt new file mode 100644 index 00000000000..ac4b3e26b01 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106926_9CB7.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106926_9CB7 +RECORD_TITLE: Oleic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1069 +CH$NAME: Oleic acid +CH$NAME: (Z)-octadec-9-enoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H34O2 +CH$EXACT_MASS: 282.2559 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O +CH$IUPAC: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- +CH$LINK: CAS 112-80-1 +CH$LINK: CHEBI 16196 +CH$LINK: KEGG C00712 +CH$LINK: LIPIDMAPS LMFA01030002 +CH$LINK: PUBCHEM CID:445639 +CH$LINK: INCHIKEY ZQPPMHVWECSIRJ-KTKRTIGZSA-N +CH$LINK: CHEMSPIDER 393217 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 87-1693 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.146 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 281.2497 +MS$FOCUSED_ION: PRECURSOR_M/Z 281.2486 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 342518 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0090000000-ff92e6c296de9e8d2c37 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 87.9957 C6O- 1 87.9955 2.41 + 281.2495 C18H33O2- 1 281.2486 3.27 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 87.9957 72.2 1 + 281.2495 60265 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106926_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106926_B8BB.txt new file mode 100644 index 00000000000..aee50ddec23 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N106926_B8BB.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N106926_B8BB +RECORD_TITLE: Oleic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1069 +CH$NAME: Oleic acid +CH$NAME: (Z)-octadec-9-enoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H34O2 +CH$EXACT_MASS: 282.2559 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O +CH$IUPAC: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)/b10-9- +CH$LINK: CAS 112-80-1 +CH$LINK: CHEBI 16196 +CH$LINK: KEGG C00712 +CH$LINK: LIPIDMAPS LMFA01030002 +CH$LINK: PUBCHEM CID:445639 +CH$LINK: INCHIKEY ZQPPMHVWECSIRJ-KTKRTIGZSA-N +CH$LINK: CHEMSPIDER 393217 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 98-1632 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.142 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 281.249 +MS$FOCUSED_ION: PRECURSOR_M/Z 281.2486 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 57543 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0090000000-4e06d61d7a44bb42555a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 196.185 C13H24O- 1 196.1833 8.68 + 256.2398 C16H32O2- 1 256.2408 -3.93 + 281.2479 C18H33O2- 1 281.2486 -2.57 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 196.185 25 2 + 256.2398 52.3 4 + 281.2479 10472 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107026_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107026_9CB7.txt new file mode 100644 index 00000000000..881c52d78e3 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107026_9CB7.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107026_9CB7 +RECORD_TITLE: 12-Hydroxy lauric acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1070 +CH$NAME: 12-Hydroxy lauric acid +CH$NAME: 12-hydroxydodecanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C12H24O3 +CH$EXACT_MASS: 216.1725 +CH$SMILES: OCCCCCCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15) +CH$LINK: CAS 505-95-3 +CH$LINK: CHEBI 39567 +CH$LINK: KEGG C08317 +CH$LINK: LIPIDMAPS LMFA01050039 +CH$LINK: PUBCHEM CID:79034 +CH$LINK: INCHIKEY ZDHCZVWCTKTBRY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71366 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1677 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.166 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 357.1896 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.1653 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 190164 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014i-0090000000-8954780bcd3b6018d02d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 169.1591 C11H21O- 1 169.1598 -3.92 + 195.1361 C12H19O2- 1 195.1391 -15.14 + 197.1557 C12H21O2- 1 197.1547 5.02 + 213.1489 C12H21O3- 1 213.1496 -3.26 + 215.1656 C12H23O3- 1 215.1653 1.36 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 169.1591 1474.1 48 + 195.1361 157.1 5 + 197.1557 438.3 14 + 213.1489 526.1 17 + 215.1656 30619.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107027_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107027_B8BB.txt new file mode 100644 index 00000000000..247042fa3b4 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107027_B8BB.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107027_B8BB +RECORD_TITLE: 12-Hydroxy lauric acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1070 +CH$NAME: 12-Hydroxy lauric acid +CH$NAME: 12-hydroxydodecanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C12H24O3 +CH$EXACT_MASS: 216.1725 +CH$SMILES: OCCCCCCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15) +CH$LINK: CAS 505-95-3 +CH$LINK: CHEBI 39567 +CH$LINK: KEGG C08317 +CH$LINK: LIPIDMAPS LMFA01050039 +CH$LINK: PUBCHEM CID:79034 +CH$LINK: INCHIKEY ZDHCZVWCTKTBRY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 71366 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1660 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.146 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 357.1907 +MS$FOCUSED_ION: PRECURSOR_M/Z 215.1653 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25499 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014i-0690000000-c5e62b602964bc2be9a2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0511 C5H7O- 1 83.0502 9.79 + 167.1429 C11H19O- 1 167.1441 -7.3 + 169.1609 C11H21O- 1 169.1598 6.86 + 197.1593 C12H21O2- 1 197.1547 23.55 + 215.1651 C12H23O3- 1 215.1653 -0.57 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 83.0511 27.6 16 + 167.1429 147.9 85 + 169.1609 1149 667 + 197.1593 17 9 + 215.1651 1719.8 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107126_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107126_B8BB.txt new file mode 100644 index 00000000000..6a87775aff4 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107126_B8BB.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107126_B8BB +RECORD_TITLE: 1,2-diheptadecanoyl-sn-glycero-3-phosphate; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1071 +CH$NAME: 1,2-diheptadecanoyl-sn-glycero-3-phosphate +CH$NAME: [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] heptadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C37H73O8P +CH$EXACT_MASS: 676.5043 +CH$SMILES: [C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCC)=O +CH$IUPAC: InChI=1S/C37H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H2,40,41,42)/t35-/m1/s1 +CH$LINK: LIPIDMAPS LMGP10010896 +CH$LINK: PUBCHEM CID:16219855 +CH$LINK: INCHIKEY DCTKYKGNFQBCHY-PGUFJCEWSA-N +CH$LINK: CHEMSPIDER 17347170 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1644 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.192 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 675.497 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26893 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-016r-3190504000-55f306efea80222127cc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9591 O3P- 1 78.9591 0.36 + 79.1695 C2H23O2- 1 79.1704 -11.28 + 96.9685 H2O4P- 1 96.9696 -11.64 + 114.3991 CH55OP- 1 114.3996 -4.4 + 152.993 C3H6O5P- 2 152.9958 -18.48 + 154.0198 C7H7O2P- 1 154.0189 6.01 + 214.138 C15H18O- 3 214.1363 8.04 + 233.3091 C5H45O8- 3 233.312 -12.29 + 249.1404 C15H22OP- 2 249.1414 -3.93 + 269.2474 C10H38O5P- 2 269.2462 4.17 + 336.525 C21H68O- 2 336.5276 -7.52 + 341.3224 C25H41- 4 341.3214 2.96 + 402.9553 C27O3P- 2 402.9591 -9.36 + 405.2418 C20H38O6P- 4 405.2411 1.62 + 405.316 C29H41O- 3 405.3163 -0.72 + 423.2518 C20H40O7P- 3 423.2517 0.3 + 565.3042 C34H46O5P- 4 565.3088 -8.29 + 605.3338 C37H50O5P- 3 605.3401 -10.46 + 675.4926 C37H72O8P- 1 675.497 -6.52 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 78.9591 508.8 275 + 79.1695 30.9 16 + 96.9685 148.1 80 + 114.3991 20.8 11 + 152.993 323.8 175 + 154.0198 74.9 40 + 214.138 28.2 15 + 233.3091 26.4 14 + 249.1404 42 22 + 269.2474 1846.5 999 + 336.525 21 11 + 341.3224 38.1 20 + 402.9553 35.6 19 + 405.2418 497.9 269 + 405.316 37.1 20 + 423.2518 548.7 296 + 565.3042 32.5 17 + 605.3338 154.3 83 + 675.4926 822 444 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107127_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107127_9C9C.txt new file mode 100644 index 00000000000..5f5bf9bcc43 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107127_9C9C.txt @@ -0,0 +1,80 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107127_9C9C +RECORD_TITLE: 1,2-diheptadecanoyl-sn-glycero-3-phosphate; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1071 +CH$NAME: 1,2-diheptadecanoyl-sn-glycero-3-phosphate +CH$NAME: [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] heptadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C37H73O8P +CH$EXACT_MASS: 676.5043 +CH$SMILES: [C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCC)=O +CH$IUPAC: InChI=1S/C37H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H2,40,41,42)/t35-/m1/s1 +CH$LINK: LIPIDMAPS LMGP10010896 +CH$LINK: PUBCHEM CID:16219855 +CH$LINK: INCHIKEY DCTKYKGNFQBCHY-PGUFJCEWSA-N +CH$LINK: CHEMSPIDER 17347170 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1670 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.187 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 675.497 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26001 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014i-2290000000-c25064093ffb277386b6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9585 O3P- 1 78.9591 -6.95 + 81.1427 CH22OP- 1 81.1414 16.14 + 96.9683 H2O4P- 1 96.9696 -13.78 + 152.9932 C3H6O5P- 2 152.9958 -17.01 + 171.008 C10H3O3- 2 171.0088 -4.47 + 186.3673 C6H51O2P- 2 186.3632 21.7 + 250.4477 C5H62O8- 2 250.445 10.79 + 269.2482 C17H33O2- 3 269.2486 -1.57 + 270.2523 C10H39O5P- 3 270.2541 -6.51 + 270.423 C18H54- 4 270.4231 -0.48 + 313.1413 C12H26O7P- 3 313.1422 -2.84 + 340.1915 C18H28O6- 3 340.1891 6.97 + 361.1649 C20H25O6- 4 361.1657 -2.16 + 415.3978 C22H55O6- 4 415.4004 -6.32 + 424.2555 C27H37O2P- 4 424.2537 4.34 + 424.28 C31H36O- 4 424.2772 6.78 + 509.9666 C33H3O5P- 2 509.9724 -11.27 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 78.9585 692.6 259 + 81.1427 48 17 + 96.9683 37.1 13 + 152.9932 667 249 + 171.008 45 16 + 186.3673 54.1 20 + 250.4477 36.7 13 + 269.2482 2669.3 999 + 270.2523 416.3 155 + 270.423 42.9 16 + 313.1413 22.2 8 + 340.1915 61.7 23 + 361.1649 37.1 13 + 415.3978 28 10 + 424.2555 62.1 23 + 424.28 21.3 7 + 509.9666 29.4 11 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107127_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107127_9CB7.txt new file mode 100644 index 00000000000..3b877f0e103 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107127_9CB7.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107127_9CB7 +RECORD_TITLE: 1,2-diheptadecanoyl-sn-glycero-3-phosphate; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1071 +CH$NAME: 1,2-diheptadecanoyl-sn-glycero-3-phosphate +CH$NAME: [(2R)-2-heptadecanoyloxy-3-phosphonooxypropyl] heptadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C37H73O8P +CH$EXACT_MASS: 676.5043 +CH$SMILES: [C@](COP(=O)(O)O)([H])(OC(CCCCCCCCCCCCCCCC)=O)COC(CCCCCCCCCCCCCCCC)=O +CH$IUPAC: InChI=1S/C37H73O8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(38)43-33-35(34-44-46(40,41)42)45-37(39)32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34H2,1-2H3,(H2,40,41,42)/t35-/m1/s1 +CH$LINK: LIPIDMAPS LMGP10010896 +CH$LINK: PUBCHEM CID:16219855 +CH$LINK: INCHIKEY DCTKYKGNFQBCHY-PGUFJCEWSA-N +CH$LINK: CHEMSPIDER 17347170 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1630 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.172 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 675.497 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18709 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004i-1110109000-ba54616ec0a5bdcbe7b7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9582 O3P- 1 78.9591 -11.24 + 110.0594 C3H10O4- 1 110.0585 8.89 + 152.9944 C3H6O5P- 2 152.9958 -9.28 + 165.4551 C2H61O5- 1 165.4524 15.76 + 177.4753 H65O7- 1 177.4736 9.65 + 269.2475 C17H33O2- 2 269.2486 -4.07 + 333.0894 C17H18O5P- 3 333.0897 -0.97 + 405.2403 C20H38O6P- 4 405.2411 -2.03 + 423.2553 C27H35O4- 3 423.2541 2.9 + 516.0796 C31H17O6P- 3 516.0768 5.3 + 543.5456 C34H71O4- 1 543.5358 18.13 + 569.1534 C36H26O5P- 2 569.1523 1.79 + 675.4976 C37H72O8P- 1 675.497 0.9 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 78.9582 215 121 + 110.0594 39.1 22 + 152.9944 122.3 69 + 165.4551 28.7 16 + 177.4753 26.4 14 + 269.2475 392 221 + 333.0894 79.2 44 + 405.2403 353.2 199 + 423.2553 24 13 + 516.0796 43.2 24 + 543.5456 25.2 14 + 569.1534 32 18 + 675.4976 1769.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107226_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107226_B8BB.txt new file mode 100644 index 00000000000..298ba8a1e01 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107226_B8BB.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107226_B8BB +RECORD_TITLE: Palmitic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1072 +CH$NAME: Palmitic acid +CH$NAME: hexadecanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C16H32O2 +CH$EXACT_MASS: 256.2402 +CH$SMILES: CCCCCCCCCCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) +CH$LINK: CAS 57-10-3 +CH$LINK: CHEBI 15756 +CH$LINK: KEGG D05341 +CH$LINK: LIPIDMAPS LMFA01010001 +CH$LINK: PUBCHEM CID:985 +CH$LINK: INCHIKEY IPCSVZSSVZVIGE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 960 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1607 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.354 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.233 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16071 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0090000000-bc16a632f7eeda3b9cd7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 203.2024 C12H27O2- 1 203.2017 3.53 + 255.233 C16H31O2- 1 255.233 0.12 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 203.2024 13 36 + 255.233 353.9 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107227_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107227_9CB7.txt new file mode 100644 index 00000000000..8011978fb37 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107227_9CB7.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107227_9CB7 +RECORD_TITLE: Palmitic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1072 +CH$NAME: Palmitic acid +CH$NAME: hexadecanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C16H32O2 +CH$EXACT_MASS: 256.2402 +CH$SMILES: CCCCCCCCCCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18) +CH$LINK: CAS 57-10-3 +CH$LINK: CHEBI 15756 +CH$LINK: KEGG D05341 +CH$LINK: LIPIDMAPS LMFA01010001 +CH$LINK: PUBCHEM CID:985 +CH$LINK: INCHIKEY IPCSVZSSVZVIGE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 960 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1647 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.353 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 255.233 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25067 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0090000000-10d23e7491dd6d31949c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 195.2303 C11H31O2- 1 195.233 -13.71 + 226.1976 C14H26O2- 1 226.1938 16.64 + 255.2336 C16H31O2- 1 255.233 2.55 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 195.2303 26.1 8 + 226.1976 234.6 74 + 255.2336 3134.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107326_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107326_9C9C.txt new file mode 100644 index 00000000000..6d54e243a66 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107326_9C9C.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107326_9C9C +RECORD_TITLE: Palmitoleic acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1073 +CH$NAME: Palmitoleic acid +CH$NAME: (Z)-hexadec-9-enoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C16H30O2 +CH$EXACT_MASS: 254.2246 +CH$SMILES: CCCCCC\C=C/CCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- +CH$LINK: CAS 373-49-9 +CH$LINK: CHEBI 28716 +CH$LINK: KEGG C08362 +CH$LINK: LIPIDMAPS LMFA01030056 +CH$LINK: PUBCHEM CID:445638 +CH$LINK: INCHIKEY SECPZKHBENQXJG-FPLPWBNLSA-N +CH$LINK: CHEMSPIDER 393216 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 74-1688 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.167 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 255.2339 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.2173 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 11994 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0006-9000000000-e3890ff580dc3e9b9cc6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.0345 C6H5O- 1 93.0346 -0.75 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 93.0345 187.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107326_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107326_9CB7.txt new file mode 100644 index 00000000000..e8ed3cb6bb2 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107326_9CB7.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107326_9CB7 +RECORD_TITLE: Palmitoleic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1073 +CH$NAME: Palmitoleic acid +CH$NAME: (Z)-hexadec-9-enoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C16H30O2 +CH$EXACT_MASS: 254.2246 +CH$SMILES: CCCCCC\C=C/CCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- +CH$LINK: CAS 373-49-9 +CH$LINK: CHEBI 28716 +CH$LINK: KEGG C08362 +CH$LINK: LIPIDMAPS LMFA01030056 +CH$LINK: PUBCHEM CID:445638 +CH$LINK: INCHIKEY SECPZKHBENQXJG-FPLPWBNLSA-N +CH$LINK: CHEMSPIDER 393216 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1680 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.163 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 255.2338 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.2173 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 271077 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0udi-0090000000-ed98a25b4047137d0912 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 207.1398 C13H19O2- 1 207.1391 3.71 + 253.2177 C16H29O2- 1 253.2173 1.7 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 207.1398 98.4 2 + 253.2177 41561.3 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107326_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107326_B8BB.txt new file mode 100644 index 00000000000..6a38ac5299b --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107326_B8BB.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107326_B8BB +RECORD_TITLE: Palmitoleic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1073 +CH$NAME: Palmitoleic acid +CH$NAME: (Z)-hexadec-9-enoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C16H30O2 +CH$EXACT_MASS: 254.2246 +CH$SMILES: CCCCCC\C=C/CCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- +CH$LINK: CAS 373-49-9 +CH$LINK: CHEBI 28716 +CH$LINK: KEGG C08362 +CH$LINK: LIPIDMAPS LMFA01030056 +CH$LINK: PUBCHEM CID:445638 +CH$LINK: INCHIKEY SECPZKHBENQXJG-FPLPWBNLSA-N +CH$LINK: CHEMSPIDER 393216 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 112-1570 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.144 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 253.2173 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21062 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0udi-0190000000-45bd2b8877c15c5110fc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 171.1368 C10H19O2- 1 171.1391 -13.34 + 172.143 C10H20O2- 1 172.1469 -22.28 + 173.0572 C11H9O2- 1 173.0608 -20.88 + 235.2075 C16H27O- 1 235.2067 3.28 + 253.2183 C16H29O2- 1 253.2173 3.95 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 171.1368 78.8 32 + 172.143 168 69 + 173.0572 124.3 51 + 235.2075 57.9 23 + 253.2183 2410.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107359_4D57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107359_4D57.txt new file mode 100644 index 00000000000..70f8054b92e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107359_4D57.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107359_4D57 +RECORD_TITLE: Palmitoleic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-CH3]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1073 +CH$NAME: Palmitoleic acid +CH$NAME: (Z)-hexadec-9-enoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C16H30O2 +CH$EXACT_MASS: 254.2246 +CH$SMILES: CCCCCC\C=C/CCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7- +CH$LINK: CAS 373-49-9 +CH$LINK: CHEBI 28716 +CH$LINK: KEGG C08362 +CH$LINK: LIPIDMAPS LMFA01030056 +CH$LINK: PUBCHEM CID:445638 +CH$LINK: INCHIKEY SECPZKHBENQXJG-FPLPWBNLSA-N +CH$LINK: CHEMSPIDER 393216 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 74-1695 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.282 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 239.2017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-CH3]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16269 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0900000000-398c74d57a75b0c6a4eb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 149.0066 C11HO- 1 149.0033 22.4 + 157.1231 C9H17O2- 1 157.1234 -2.16 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 149.0066 193 999 + 157.1231 46.5 240 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107406_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107406_EF88.txt new file mode 100644 index 00000000000..ff46b0678e2 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107406_EF88.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107406_EF88 +RECORD_TITLE: 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1074 +CH$NAME: 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C42H84NO8P +CH$EXACT_MASS: 761.5935 +CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/t40-/m1/s1 +CH$LINK: CHEBI 140861 +CH$LINK: LIPIDMAPS LMGP01010707 +CH$LINK: PUBCHEM CID:24778784 +CH$LINK: INCHIKEY RTWAYAIMWLNAJW-RRHRGVEJSA-N +CH$LINK: CHEMSPIDER 24822420 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1141 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 762.6033 +MS$FOCUSED_ION: PRECURSOR_M/Z 762.6007 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 386956 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0900000100-11166e28c7c765c215dc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.071 CH11O3+ 1 71.0703 10.16 + 73.0646 C4H9O+ 2 73.0648 -2.65 + 80.9739 H2O3P+ 1 80.9736 3.98 + 86.0963 C5H12N+ 1 86.0964 -1.46 + 98.9847 H4O4P+ 2 98.9842 5.49 + 104.1071 C5H14NO+ 1 104.107 1.1 + 124.9987 C2H6O4P+ 1 124.9998 -9.02 + 184.0735 C5H15NO4P+ 4 184.0733 1.01 + 185.0754 C9H14O2P+ 2 185.0726 15.38 + 283.225 C10H36O6P+ 6 283.2244 2 + 492.3396 C32H47NOP+ 8 492.339 1.3 + 510.3536 C29H50O7+ 9 510.3551 -2.88 + 579.5353 C33H74NO4P+ 8 579.535 0.51 + 762.6013 C42H85NO8P+ 1 762.6007 0.72 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 71.071 194.2 2 + 73.0646 75.9 1 + 80.9739 140.8 1 + 86.0963 2694.4 36 + 98.9847 412.6 5 + 104.1071 317.2 4 + 124.9987 897.9 12 + 184.0735 73404.3 999 + 185.0754 1773.5 24 + 283.225 81.2 1 + 492.3396 234.3 3 + 510.3536 169.3 2 + 579.5353 90.9 1 + 762.6013 15178.8 206 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107406_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107406_F638.txt new file mode 100644 index 00000000000..237578f0fb7 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107406_F638.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107406_F638 +RECORD_TITLE: 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1074 +CH$NAME: 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C42H84NO8P +CH$EXACT_MASS: 761.5935 +CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/t40-/m1/s1 +CH$LINK: CHEBI 140861 +CH$LINK: LIPIDMAPS LMGP01010707 +CH$LINK: PUBCHEM CID:24778784 +CH$LINK: INCHIKEY RTWAYAIMWLNAJW-RRHRGVEJSA-N +CH$LINK: CHEMSPIDER 24822420 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-853 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.155 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 762.6034 +MS$FOCUSED_ION: PRECURSOR_M/Z 762.6007 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 309945 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03e9-0400000900-785b7e1f2b945da00817 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.096 C5H12N+ 1 86.0964 -5.35 + 95.4748 H64P+ 1 95.474 8.22 + 104.1079 C5H14NO+ 1 104.107 8.76 + 125 C2H6O4P+ 3 124.9998 1.61 + 166.06 C2H15O6P+ 3 166.0601 -0.3 + 184.0736 C5H15NO4P+ 4 184.0733 1.58 + 349.2994 C22H39NO2+ 7 349.2975 5.45 + 455.3499 C23H52O6P+ 10 455.3496 0.75 + 492.3493 C32H46NO3+ 10 492.3472 4.3 + 510.354 C29H50O7+ 8 510.3551 -2.09 + 762.6028 C42H85NO8P+ 1 762.6007 2.69 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 86.096 222.9 4 + 95.4748 132.9 2 + 104.1079 312.4 6 + 125 157.6 3 + 166.06 184.1 4 + 184.0736 23810.7 529 + 349.2994 157.1 3 + 455.3499 45.9 1 + 492.3493 137.9 3 + 510.354 204.6 4 + 762.6028 44926.9 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107406_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107406_FB57.txt new file mode 100644 index 00000000000..41d0185dbd0 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107406_FB57.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107406_FB57 +RECORD_TITLE: 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1074 +CH$NAME: 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C42H84NO8P +CH$EXACT_MASS: 761.5935 +CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/t40-/m1/s1 +CH$LINK: CHEBI 140861 +CH$LINK: LIPIDMAPS LMGP01010707 +CH$LINK: PUBCHEM CID:24778784 +CH$LINK: INCHIKEY RTWAYAIMWLNAJW-RRHRGVEJSA-N +CH$LINK: CHEMSPIDER 24822420 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1041 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.154 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 762.603 +MS$FOCUSED_ION: PRECURSOR_M/Z 762.6007 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 371195 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-1900000000-95d85cb4f9bd987de8c9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0722 C4H9N+ 1 71.073 -10.83 + 71.0868 CH14NP+ 2 71.0858 13.53 + 73.051 C3H7NO+ 2 73.0522 -16.07 + 86.0966 C5H12N+ 1 86.0964 1.97 + 89.0609 H12NO2P+ 2 89.06 10.44 + 95.0843 H16O3P+ 3 95.0832 12.27 + 98.9839 H4O4P+ 1 98.9842 -2.24 + 104.1067 C5H14NO+ 2 104.107 -2.62 + 105.1132 C2H17O4+ 2 105.1121 10.45 + 124.9997 C2H6O4P+ 3 124.9998 -0.65 + 139.1495 C6H22NP+ 2 139.1484 7.29 + 166.064 C12H8N+ 4 166.0651 -6.92 + 184.074 C5H15NO4P+ 4 184.0733 3.71 + 185.0756 C2H18O7P+ 2 185.0785 -15.73 + 258.1071 C12H18O6+ 6 258.1098 -10.45 + 292.2001 C11H33O6P+ 6 292.2009 -2.74 + 328.2947 C13H45O6P+ 6 328.2948 -0.37 + 492.3406 C32H47NOP+ 8 492.339 3.23 + 493.3459 C36H45O+ 8 493.3465 -1.24 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 71.0722 365.4 4 + 71.0868 169 2 + 73.051 188.6 2 + 86.0966 9086.7 120 + 89.0609 119.4 1 + 95.0843 267 3 + 98.9839 308.3 4 + 104.1067 544.3 7 + 105.1132 107 1 + 124.9997 5326.3 70 + 139.1495 88.8 1 + 166.064 475.6 6 + 184.074 75057.3 999 + 185.0756 1361.1 18 + 258.1071 141.1 1 + 292.2001 78 1 + 328.2947 172 2 + 492.3406 77 1 + 493.3459 152.1 2 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107416_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107416_2347.txt new file mode 100644 index 00000000000..1e849117a02 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107416_2347.txt @@ -0,0 +1,117 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107416_2347 +RECORD_TITLE: 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1074 +CH$NAME: 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C42H84NO8P +CH$EXACT_MASS: 761.5935 +CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/t40-/m1/s1 +CH$LINK: CHEBI 140861 +CH$LINK: LIPIDMAPS LMGP01010707 +CH$LINK: PUBCHEM CID:24778784 +CH$LINK: INCHIKEY RTWAYAIMWLNAJW-RRHRGVEJSA-N +CH$LINK: CHEMSPIDER 24822420 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1659 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 762.6035 +MS$FOCUSED_ION: PRECURSOR_M/Z 784.5827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 99864 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-6900021000-8aa66dbea307a54c3d2f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0715 C2H10NNa+ 3 71.0705 13.41 + 71.0858 CH14NP+ 2 71.0858 -0.5 + 81.0704 C2H12NP+ 2 81.0702 2.38 + 83.0857 C2H14NP+ 2 83.0858 -1.24 + 85.1009 C6H13+ 3 85.1012 -3.17 + 86.0963 C5H12N+ 1 86.0964 -1.95 + 95.0857 C7H11+ 3 95.0855 1.39 + 97.101 C7H13+ 5 97.1012 -1.33 + 99.0796 C6H11O+ 4 99.0804 -8.95 + 109.1016 C4H16NP+ 3 109.1015 1.08 + 123.1173 C5H18NP+ 6 123.1171 1.31 + 137.1318 C10H17+ 5 137.1325 -4.87 + 139.1503 CH24NaO5+ 3 139.1516 -9.65 + 146.9815 C2H5NaO4P+ 5 146.9818 -1.84 + 207.9246 CNNaO8P+ 1 207.9254 -3.62 + 235.2398 C10H36O3P+ 10 235.2397 0.49 + 253.2529 C13H36NOP+ 11 253.2529 -0.21 + 298.9532 C17O4P+ 4 298.9529 1.24 + 300.2629 C16H37NaO3+ 13 300.2635 -2.12 + 312.9918 C22HO3+ 13 312.992 -0.64 + 420.9663 C25H3NaO4P+ 9 420.9661 0.35 + 434.2691 C28H36NO3+ 17 434.269 0.24 + 455.2537 C22H41NaO6P+ 21 455.2533 0.82 + 492.342 C27H49NaO6+ 17 492.3421 -0.25 + 492.6216 C29H83NOP+ 9 492.6207 1.84 + 495.2561 C36H33NO+ 16 495.2557 0.97 + 508.2764 C34H39NOP+ 17 508.2764 0.12 + 514.3276 C25H50NNaO6P+ 18 514.3268 1.6 + 579.5349 C38H70NNaO+ 17 579.535 -0.05 + 580.5399 C35H73NaO4+ 17 580.5401 -0.35 + 601.5178 C33H73NNaO4P+ 20 601.5169 1.37 + 602.5136 C38H68NO4+ 22 602.5143 -1.12 + 725.5161 C42H72NNaO7+ 6 725.5201 -5.56 + 726.5116 C40H73NO8P+ 8 726.5068 6.55 + 784.5681 C42H84NNaO8P+ 1 784.5827 -18.52 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 71.0715 482.9 42 + 71.0858 705.8 61 + 81.0704 1346 117 + 83.0857 319.9 27 + 85.1009 593.8 51 + 86.0963 3876.5 338 + 95.0857 1048.3 91 + 97.101 513.8 44 + 99.0796 118.5 10 + 109.1016 557.4 48 + 123.1173 259.5 22 + 137.1318 250.2 21 + 139.1503 238.2 20 + 146.9815 11448.7 999 + 207.9246 67.4 5 + 235.2398 215.6 18 + 253.2529 185.7 16 + 298.9532 27.4 2 + 300.2629 66.5 5 + 312.9918 74.8 6 + 420.9663 84.5 7 + 434.2691 133.2 11 + 455.2537 610.6 53 + 492.342 140.3 12 + 492.6216 63.4 5 + 495.2561 47.1 4 + 508.2764 85.8 7 + 514.3276 57.2 4 + 579.5349 2672.8 233 + 580.5399 438.7 38 + 601.5178 1338 116 + 602.5136 266.9 23 + 725.5161 113.1 9 + 726.5116 54.9 4 + 784.5681 31.2 2 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107416_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107416_9EE2.txt new file mode 100644 index 00000000000..9ce0f75d7f2 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107416_9EE2.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107416_9EE2 +RECORD_TITLE: 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1074 +CH$NAME: 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C42H84NO8P +CH$EXACT_MASS: 761.5935 +CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/t40-/m1/s1 +CH$LINK: CHEBI 140861 +CH$LINK: LIPIDMAPS LMGP01010707 +CH$LINK: PUBCHEM CID:24778784 +CH$LINK: INCHIKEY RTWAYAIMWLNAJW-RRHRGVEJSA-N +CH$LINK: CHEMSPIDER 24822420 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1145 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.183 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 762.6033 +MS$FOCUSED_ION: PRECURSOR_M/Z 784.5827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 163046 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0000000900-acfe007c630ef48be922 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0847 C5H11+ 3 71.0855 -10.97 + 83.084 H15NNaP+ 4 83.0834 7.38 + 86.0962 C5H12N+ 1 86.0964 -2.17 + 101.1146 CH18NaO3+ 1 101.1148 -2.06 + 146.9817 C2H5NaO4P+ 5 146.9818 -0.13 + 206.0553 C5H14NNaO4P+ 8 206.0553 0.26 + 226.1811 C12H28NaP+ 8 226.1821 -4.21 + 253.2533 C13H36NOP+ 11 253.2529 1.5 + 360.327 C24H42NO+ 11 360.3261 2.54 + 414.9527 C20H2NO8P+ 7 414.9513 3.55 + 455.2464 C30H33NO3+ 16 455.2455 1.89 + 492.3432 C23H52NNaO6P+ 18 492.3424 1.63 + 514.33 C27H49NO6P+ 20 514.3292 1.58 + 552.322 C31H48NNaO4P+ 16 552.3213 1.26 + 579.5364 C40H69NO+ 19 579.5374 -1.75 + 601.5192 C40H68NNaO+ 17 601.5193 -0.11 + 602.5221 C30H76NaO7P+ 18 602.5221 0.09 + 620.996 C42H6O5P+ 9 620.9947 1.99 + 724.3538 C42H54NaO7P+ 2 724.3499 5.36 + 725.5078 C39H75NaO8P+ 7 725.5092 -1.9 + 726.5075 C40H73NO8P+ 8 726.5068 0.87 + 727.2649 C42H43NNaO7P+ 1 727.2669 -2.75 + 784.5847 C42H84NNaO8P+ 1 784.5827 2.52 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 71.0847 74.3 2 + 83.084 120.4 4 + 86.0962 159.9 5 + 101.1146 53 1 + 146.9817 571.7 20 + 206.0553 113.3 4 + 226.1811 46.1 1 + 253.2533 251.6 9 + 360.327 53 1 + 414.9527 50.9 1 + 455.2464 70 2 + 492.3432 98.1 3 + 514.33 38.1 1 + 552.322 87.3 3 + 579.5364 275 9 + 601.5192 946.8 33 + 602.5221 230.5 8 + 620.996 88.2 3 + 724.3538 200.4 7 + 725.5078 2323.5 83 + 726.5075 196.6 7 + 727.2649 29.4 1 + 784.5847 27878.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107416_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107416_CC60.txt new file mode 100644 index 00000000000..205b8cdf4d9 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107416_CC60.txt @@ -0,0 +1,105 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107416_CC60 +RECORD_TITLE: 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1074 +CH$NAME: 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C42H84NO8P +CH$EXACT_MASS: 761.5935 +CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/t40-/m1/s1 +CH$LINK: CHEBI 140861 +CH$LINK: LIPIDMAPS LMGP01010707 +CH$LINK: PUBCHEM CID:24778784 +CH$LINK: INCHIKEY RTWAYAIMWLNAJW-RRHRGVEJSA-N +CH$LINK: CHEMSPIDER 24822420 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-1139 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.213 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 762.604 +MS$FOCUSED_ION: PRECURSOR_M/Z 784.5827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 160068 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-1100001900-cc1e5a4cc84412317705 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.07 C6H9+ 2 81.0699 1.88 + 83.0853 C6H11+ 3 83.0855 -2.65 + 86.0963 C5H12N+ 1 86.0964 -1.4 + 95.0859 C3H14NP+ 2 95.0858 0.37 + 97.1019 C3H16NP+ 2 97.1015 3.83 + 133.0878 C9H11N+ 4 133.0886 -5.89 + 146.9822 C2H5NaO4P+ 5 146.9818 2.89 + 253.2594 C6H40NO6P+ 9 253.2588 2.31 + 393.2975 C22H42NaO4+ 11 393.2975 -0.14 + 399.1733 C30H23O+ 14 399.1743 -2.52 + 429.241 C23H37NNaO3P+ 18 429.2403 1.56 + 455.1749 C27H29NaO3P+ 23 455.1747 0.49 + 455.2501 C31H36OP+ 18 455.2498 0.55 + 492.3482 C31H50NaOP+ 22 492.3491 -1.83 + 514.3187 C29H48NaO4P+ 18 514.3182 0.97 + 552.3301 C31H47NNaO6+ 18 552.3296 1.02 + 554.0138 C40H6NNaP+ 21 554.013 1.49 + 558.9662 C36H2NO5P+ 14 558.9665 -0.58 + 579.5338 C37H71O4+ 20 579.5347 -1.49 + 580.539 C35H73NaO4+ 19 580.5401 -1.9 + 601.5166 C37H70NaO4+ 18 601.5166 -0.13 + 602.5252 C33H74NNaO4P+ 20 602.5248 0.75 + 609.4006 C35H56NNaO6+ 19 609.4 0.99 + 622.2161 C40H33NO4P+ 11 622.2142 3.05 + 640.9778 C39H7NaO7P+ 7 640.9822 -6.79 + 725.5112 C41H74O8P+ 7 725.5116 -0.48 + 726.5147 C39H76NaO8P+ 7 726.517 -3.23 + 747.2996 C42H47NNaO8P+ 1 747.2931 8.62 + 784.5844 C42H84NNaO8P+ 1 784.5827 2.16 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 81.07 105.3 6 + 83.0853 58.3 3 + 86.0963 2433.6 152 + 95.0859 612.9 38 + 97.1019 68.6 4 + 133.0878 50.3 3 + 146.9822 3636.7 228 + 253.2594 79.6 4 + 393.2975 21.3 1 + 399.1733 89.1 5 + 429.241 64.5 4 + 455.1749 61.8 3 + 455.2501 40.2 2 + 492.3482 36 2 + 514.3187 207.8 13 + 552.3301 17 1 + 554.0138 102 6 + 558.9662 38 2 + 579.5338 957.2 60 + 580.539 406.7 25 + 601.5166 3722.7 233 + 602.5252 893.1 56 + 609.4006 83.5 5 + 622.2161 34 2 + 640.9778 34.2 2 + 725.5112 6963.2 437 + 726.5147 1265.4 79 + 747.2996 28 1 + 784.5844 15902.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107432_187B.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107432_187B.txt new file mode 100644 index 00000000000..e813050cfd8 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107432_187B.txt @@ -0,0 +1,133 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107432_187B +RECORD_TITLE: 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1074 +CH$NAME: 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C42H84NO8P +CH$EXACT_MASS: 761.5935 +CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/t40-/m1/s1 +CH$LINK: CHEBI 140861 +CH$LINK: LIPIDMAPS LMGP01010707 +CH$LINK: PUBCHEM CID:24778784 +CH$LINK: INCHIKEY RTWAYAIMWLNAJW-RRHRGVEJSA-N +CH$LINK: CHEMSPIDER 24822420 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1646 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.167 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 223.0281 +MS$FOCUSED_ION: PRECURSOR_M/Z 820.6073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 131744 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014i-0090000000-26e6ef908699e61368a6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9583 O3P- 1 78.9591 -9.48 + 78.9817 H2NO2P- 1 78.9829 -14.36 + 120.2187 CH30NO4- 1 120.218 5.67 + 131.6582 H85NO2- 1 131.6586 -2.65 + 148.2253 C3H32O5- 2 148.2255 -1.26 + 162.4396 C6H59P- 1 162.436 22.27 + 168.0415 CH13O7P- 4 168.0404 6.22 + 168.2325 C9H30NO- 3 168.2333 -4.59 + 179.5653 C5H73NO2- 3 179.5647 3.57 + 201.6211 C9H79N- 3 201.6218 -3.28 + 204.2797 C7H41O3P- 4 204.2799 -0.89 + 217.3286 C2H50O7P- 5 217.33 -6.19 + 218.306 C11H40NO2- 6 218.3065 -2.03 + 219.4103 H59O10- 6 219.4114 -5.08 + 224.0669 C4H17O8P- 7 224.0667 1.07 + 240.0703 C15H13OP- 3 240.071 -2.51 + 244.0724 C7H17O7P- 5 244.0717 2.83 + 259.0787 C4H20O10P- 7 259.08 -4.8 + 267.5602 C11H73NO3- 6 267.5596 2.35 + 267.5908 C2H84O8P- 8 267.5909 -0.39 + 267.6775 C15H87- 1 267.6813 -14.26 + 269.2483 C17H33O2- 7 269.2486 -0.94 + 270.2523 C10H39O5P- 7 270.2541 -6.53 + 271.2625 C10H40O5P- 6 271.2619 2.44 + 272.2884 C6H42NO9- 5 272.2865 6.89 + 273.2248 C5H38O9P- 7 273.2259 -4 + 288.2748 C13H38NO5- 6 288.2755 -2.66 + 293.9966 C15H5NO4P- 6 293.9962 1.48 + 317.1475 C14H23NO7- 9 317.148 -1.73 + 333.2853 C15H41O7- 8 333.2858 -1.56 + 342.3679 C12H55O7P- 6 342.3691 -3.61 + 405.4427 C22H62O3P- 11 405.4442 -3.77 + 427.0318 C31H8OP- 9 427.0318 -0.05 + 457.0088 C34H4NP- 12 457.0087 0.26 + 471.0196 C32H8O3P- 13 471.0217 -4.37 + 476.3188 C31H42NO3- 11 476.317 3.84 + 491.3677 C22H53NO10- 12 491.3675 0.46 + 494.3221 C21H51O10P- 12 494.3225 -0.82 + 499.0242 C33H7O6- 10 499.0248 -1.22 + 518.382 C28H54O8- 12 518.3824 -0.76 + 534.5805 C30H78O6- 11 534.5804 0.16 + 741.5675 C42H80NO7P- 6 741.5678 -0.32 + 746.5685 C41H81NO8P- 4 746.5705 -2.7 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 78.9583 348.8 15 + 78.9817 39 1 + 120.2187 131.1 5 + 131.6582 36.4 1 + 148.2253 65.2 2 + 162.4396 27.5 1 + 168.0415 224.7 9 + 168.2325 50 2 + 179.5653 47.1 2 + 201.6211 27.6 1 + 204.2797 24.2 1 + 217.3286 45.1 2 + 218.306 54.4 2 + 219.4103 29.8 1 + 224.0669 131.8 5 + 240.0703 88.7 3 + 244.0724 42 1 + 259.0787 23.8 1 + 267.5602 28.2 1 + 267.5908 33.6 1 + 267.6775 47 2 + 269.2483 22459.8 999 + 270.2523 1398.2 62 + 271.2625 43.5 1 + 272.2884 42.1 1 + 273.2248 26 1 + 288.2748 23.8 1 + 293.9966 39.6 1 + 317.1475 66.3 2 + 333.2853 28 1 + 342.3679 43.3 1 + 405.4427 27.2 1 + 427.0318 24.2 1 + 457.0088 109.7 4 + 471.0196 229 10 + 476.3188 140.6 6 + 491.3677 50.9 2 + 494.3221 524.5 23 + 499.0242 46.8 2 + 518.382 34.7 1 + 534.5805 46.2 2 + 741.5675 24.6 1 + 746.5685 306.1 13 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107432_3B51.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107432_3B51.txt new file mode 100644 index 00000000000..fef5d90b1b9 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107432_3B51.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107432_3B51 +RECORD_TITLE: 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1074 +CH$NAME: 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C42H84NO8P +CH$EXACT_MASS: 761.5935 +CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/t40-/m1/s1 +CH$LINK: CHEBI 140861 +CH$LINK: LIPIDMAPS LMGP01010707 +CH$LINK: PUBCHEM CID:24778784 +CH$LINK: INCHIKEY RTWAYAIMWLNAJW-RRHRGVEJSA-N +CH$LINK: CHEMSPIDER 24822420 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 89-1663 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.167 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 223.0268 +MS$FOCUSED_ION: PRECURSOR_M/Z 820.6073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 118177 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-006t-0010000940-f23a467e7d31445c86df +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 140.2188 CH32O6- 1 140.2204 -11.64 + 181.0905 C13H11N- 4 181.0897 4.27 + 200.0446 C5H13O6P- 5 200.0455 -4.38 + 229.1044 C4H22O8P- 7 229.1058 -5.9 + 238.3749 C5H52NO7- 5 238.3749 -0.17 + 241.933 C3HNO10P- 1 241.9344 -5.64 + 241.9628 C8H3O7P- 3 241.9622 2.42 + 267.9698 C17HO2P- 4 267.972 -8.22 + 269.2458 C10H38O5P- 8 269.2462 -1.76 + 306.6378 C9H86O7- 5 306.6379 -0.25 + 413.2756 C19H41O9- 10 413.2756 0.01 + 420.6426 C24H84O3- 6 420.6426 -0.01 + 474.3975 C31H55OP- 11 474.3996 -4.47 + 477.3155 C35H41O- 11 477.3163 -1.62 + 494.3144 C27H44NO7- 13 494.3123 4.13 + 495.3235 C28H48O5P- 14 495.3245 -1.97 + 599.6389 C42H81N- 9 599.6375 2.38 + 653.9997 C42H6O9- 5 654.0017 -3.12 + 705.1537 C42H28NO8P- 3 705.1558 -2.99 + 741.51 C44H72NO6P- 5 741.5103 -0.33 + 741.5624 C39H82O10P- 7 741.5651 -3.67 + 741.9833 C44H9NO10P- 1 741.997 -18.4 + 742.495 C44H71O7P- 6 742.4943 1.01 + 742.5355 C41H77NO8P- 5 742.5392 -4.98 + 743.0907 C43H22NO10P- 1 743.0987 -10.68 + 746.5694 C41H81NO8P- 4 746.5705 -1.46 + 747.5749 C41H82NO8P- 5 747.5784 -4.56 + 749.4433 C44H64NO7P- 5 749.4426 0.94 + 750.29 C43H45NO9P- 2 750.2837 8.36 + 820.6066 C44H87NO10P- 1 820.6073 -0.83 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 140.2188 39 3 + 181.0905 42.2 4 + 200.0446 54.1 5 + 229.1044 23.7 2 + 238.3749 27.8 2 + 241.933 142.4 13 + 241.9628 36.6 3 + 267.9698 29.9 2 + 269.2458 1960.9 192 + 306.6378 203.5 19 + 413.2756 182.3 17 + 420.6426 44.6 4 + 474.3975 36.9 3 + 477.3155 54.2 5 + 494.3144 29.2 2 + 495.3235 76.4 7 + 599.6389 26.6 2 + 653.9997 40 3 + 705.1537 32.9 3 + 741.51 37 3 + 741.5624 46.4 4 + 741.9833 40 3 + 742.495 47.7 4 + 742.5355 39.7 3 + 743.0907 25.2 2 + 746.5694 10185.5 999 + 747.5749 1341 131 + 749.4433 91 8 + 750.29 25 2 + 820.6066 6015.4 590 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107432_D0B8.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107432_D0B8.txt new file mode 100644 index 00000000000..576517448e4 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107432_D0B8.txt @@ -0,0 +1,131 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107432_D0B8 +RECORD_TITLE: 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1074 +CH$NAME: 1,2-diheptadecanoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2,3-di(heptadecanoyloxy)propyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C42H84NO8P +CH$EXACT_MASS: 761.5935 +CH$SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C42H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h40H,6-39H2,1-5H3/t40-/m1/s1 +CH$LINK: CHEBI 140861 +CH$LINK: LIPIDMAPS LMGP01010707 +CH$LINK: PUBCHEM CID:24778784 +CH$LINK: INCHIKEY RTWAYAIMWLNAJW-RRHRGVEJSA-N +CH$LINK: CHEMSPIDER 24822420 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 83-1664 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.147 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 820.6073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 114600 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0040000900-2e7f6725f881f6e908b0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0999 C3H16P- 1 83.0995 4.83 + 127.0632 C6H9NO2- 2 127.0639 -5.04 + 144.0039 C5H4O5- 4 144.0064 -17.76 + 203.2057 C5H31O7- 5 203.2075 -9.08 + 217.6023 C5H79NO4- 3 217.6015 3.88 + 224.068 C11H12O5- 6 224.069 -4.61 + 224.5536 C10H72O2- 3 224.5538 -0.67 + 247.5387 C4H73NO7- 5 247.5393 -2.19 + 249.2676 C14H35NO2- 8 249.2673 1.06 + 267.5166 C10H70NO2P- 7 267.515 5.95 + 267.6601 C11H87O3- 2 267.6661 -22.2 + 267.9767 C10H5O7P- 5 267.9778 -4.32 + 269.2491 C13H36NO2P- 6 269.2489 0.6 + 270.2536 C10H39O5P- 8 270.2541 -1.79 + 270.3019 C14H40NO3- 6 270.3014 1.81 + 270.4974 C6H71O6P- 5 270.4994 -7.3 + 358.5639 C13H76NO7- 8 358.5627 3.4 + 396.9855 C29H2OP- 7 396.9849 1.68 + 476.3061 C28H45O4P- 11 476.3061 0.11 + 477.668 C26H87NO4- 2 477.6641 8.18 + 494.3259 C24H49NO7P- 10 494.3252 1.32 + 495.3285 C31H46NO2P- 12 495.3272 2.72 + 547.1539 C30H28O8P- 13 547.1527 2.06 + 576.5747 C28H80O10- 15 576.5757 -1.79 + 597.4061 C37H58O4P- 14 597.4078 -2.91 + 670.3319 C40H49NO6P- 8 670.3303 2.32 + 731.1785 C44H29NO10- 3 731.1797 -1.58 + 741.4092 C42H62O9P- 2 741.4137 -6.11 + 741.4799 C43H67NO9- 6 741.4821 -3.01 + 741.5302 C41H76NO8P- 4 741.5314 -1.6 + 741.5731 C42H79NO9- 6 741.576 -4.01 + 742.1359 C44H25NO9P- 1 742.1272 11.64 + 742.3208 C42H49NO9P- 2 742.315 7.81 + 742.5319 C44H72NO8- 5 742.5263 7.51 + 746.5716 C41H81NO8P- 4 746.5705 1.44 + 747.5747 C41H82NO8P- 5 747.5784 -4.84 + 749.04 C44H16NO10P- 1 749.0517 -15.62 + 749.6449 C42H87NO9- 1 749.6386 8.41 + 761.535 C41H78O10P- 5 761.5338 1.53 + 762.1528 C44H29NO10P- 1 762.1535 -0.8 + 762.5664 C41H81NO9P- 3 762.5654 1.23 + 820.6044 C44H87NO10P- 1 820.6073 -3.59 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 83.0999 47.2 4 + 127.0632 22 1 + 144.0039 45.1 3 + 203.2057 52 4 + 217.6023 24.7 2 + 224.068 60.4 5 + 224.5536 23.8 2 + 247.5387 29.7 2 + 249.2676 38 3 + 267.5166 34.5 2 + 267.6601 31.6 2 + 267.9767 67.1 5 + 269.2491 5903 502 + 270.2536 624.9 53 + 270.3019 40.3 3 + 270.4974 32.6 2 + 358.5639 35.6 3 + 396.9855 37.1 3 + 476.3061 168.5 14 + 477.668 28 2 + 494.3259 716.9 61 + 495.3285 32.9 2 + 547.1539 28.1 2 + 576.5747 196.3 16 + 597.4061 150.5 12 + 670.3319 32.5 2 + 731.1785 40 3 + 741.4092 61 5 + 741.4799 83.3 7 + 741.5302 49.1 4 + 741.5731 44.2 3 + 742.1359 26.2 2 + 742.3208 25.1 2 + 742.5319 51.5 4 + 746.5716 11730.4 999 + 747.5747 1477.4 125 + 749.04 79.1 6 + 749.6449 50.2 4 + 761.535 53.2 4 + 762.1528 23.3 1 + 762.5664 19 1 + 820.6044 395.1 33 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107506_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107506_EF88.txt new file mode 100644 index 00000000000..cc3f56b8513 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107506_EF88.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107506_EF88 +RECORD_TITLE: 1,2-Dioleoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1075 +CH$NAME: 1,2-Dioleoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C44H84NO8P +CH$EXACT_MASS: 785.5935 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC +CH$IUPAC: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-/t42-/m1/s1 +CH$LINK: CHEBI 74669 +CH$LINK: LIPIDMAPS LMGP01010890 +CH$LINK: PUBCHEM CID:10350317 +CH$LINK: INCHIKEY SNKAWJBJQDLSFF-NVKMUCNASA-N +CH$LINK: CHEMSPIDER 8525772 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1678 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.155 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 786.6031 +MS$FOCUSED_ION: PRECURSOR_M/Z 786.6007 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 298338 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0900000100-dc214cf2651d4ae4297c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.074 C4H9N+ 1 71.073 14.58 + 81.0703 C2H12NP+ 2 81.0702 1.64 + 86.0955 C5H12N+ 2 86.0964 -10.6 + 87.1017 C2H15O3+ 1 87.1016 1.5 + 104.1053 C2H16O4+ 2 104.1043 9.33 + 125.0002 C2H6O4P+ 3 124.9998 2.76 + 166.0603 C2H15O6P+ 3 166.0601 1.41 + 184.0735 C5H15NO4P+ 4 184.0733 0.72 + 185.0767 C2H18O7P+ 4 185.0785 -9.44 + 186.5596 H77NO4P+ 3 186.5585 5.88 + 338.9578 C15H2NO7P+ 2 338.9563 4.39 + 401.1647 C26H26O2P+ 5 401.1665 -4.54 + 504.3394 C33H47NOP+ 8 504.339 0.88 + 522.354 C30H50O7+ 9 522.3551 -2.15 + 721.2085 C44H34O8P+ 2 721.1986 13.72 + 786.6008 C44H85NO8P+ 1 786.6007 0.14 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 71.074 469.2 8 + 81.0703 199.7 3 + 86.0955 1239.2 21 + 87.1017 165.3 2 + 104.1053 406.5 7 + 125.0002 683.4 12 + 166.0603 81.3 1 + 184.0735 56489.1 999 + 185.0767 1582.2 27 + 186.5596 89.5 1 + 338.9578 76.3 1 + 401.1647 66.7 1 + 504.3394 244.1 4 + 522.354 376.8 6 + 721.2085 160.7 2 + 786.6008 12224.2 216 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107506_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107506_F638.txt new file mode 100644 index 00000000000..e67e2ab9571 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107506_F638.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107506_F638 +RECORD_TITLE: 1,2-Dioleoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1075 +CH$NAME: 1,2-Dioleoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C44H84NO8P +CH$EXACT_MASS: 785.5935 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC +CH$IUPAC: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-/t42-/m1/s1 +CH$LINK: CHEBI 74669 +CH$LINK: LIPIDMAPS LMGP01010890 +CH$LINK: PUBCHEM CID:10350317 +CH$LINK: INCHIKEY SNKAWJBJQDLSFF-NVKMUCNASA-N +CH$LINK: CHEMSPIDER 8525772 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-1532 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.213 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 786.6034 +MS$FOCUSED_ION: PRECURSOR_M/Z 786.6007 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 240828 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0019-0400000900-f91986d3ea65b208a7f4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0966 C5H12N+ 1 86.0964 2.34 + 124.9992 C2H6O4P+ 2 124.9998 -4.65 + 184.0732 C5H15NO4P+ 4 184.0733 -0.62 + 355.0633 C25H9NO2+ 7 355.0628 1.46 + 455.2562 C24H40O6P+ 10 455.2557 1.09 + 504.3391 C33H47NOP+ 8 504.339 0.16 + 786.6013 C44H85NO8P+ 1 786.6007 0.73 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 86.0966 488 14 + 124.9992 211.6 6 + 184.0732 18572.6 533 + 355.0633 36.4 1 + 455.2562 80.2 2 + 504.3391 48.4 1 + 786.6013 34792.4 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107506_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107506_FB57.txt new file mode 100644 index 00000000000..6f61fcca6c6 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107506_FB57.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107506_FB57 +RECORD_TITLE: 1,2-Dioleoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1075 +CH$NAME: 1,2-Dioleoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C44H84NO8P +CH$EXACT_MASS: 785.5935 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC +CH$IUPAC: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-/t42-/m1/s1 +CH$LINK: CHEBI 74669 +CH$LINK: LIPIDMAPS LMGP01010890 +CH$LINK: PUBCHEM CID:10350317 +CH$LINK: INCHIKEY SNKAWJBJQDLSFF-NVKMUCNASA-N +CH$LINK: CHEMSPIDER 8525772 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-523 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.235 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 786.6033 +MS$FOCUSED_ION: PRECURSOR_M/Z 786.6007 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 217974 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-1900000000-caea6eb06fdb4a41e132 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0853 C5H11+ 2 71.0855 -3.61 + 80.9737 H2O3P+ 1 80.9736 1.23 + 86.0966 C5H12N+ 1 86.0964 2.11 + 98.984 H4O4P+ 1 98.9842 -1.83 + 104.1048 C2H16O4+ 2 104.1043 4.93 + 125 C2H6O4P+ 3 124.9998 1.33 + 166.0642 C12H8N+ 5 166.0651 -5.57 + 184.0732 C5H15NO4P+ 4 184.0733 -0.52 + 185.076 C2H18O7P+ 2 185.0785 -13.28 + 256.9625 C12H2O5P+ 2 256.9634 -3.8 + 504.3473 C33H46NO3+ 10 504.3472 0.18 + 522.3586 C33H48NO4+ 10 522.3578 1.49 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 71.0853 92.3 1 + 80.9737 165 3 + 86.0966 5480 115 + 98.984 185.2 3 + 104.1048 472 9 + 125 1613.6 34 + 166.0642 398.8 8 + 184.0732 47328.6 999 + 185.076 1027.5 21 + 256.9625 153.8 3 + 504.3473 59.2 1 + 522.3586 69 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107516_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107516_CC60.txt new file mode 100644 index 00000000000..812a0e7319a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107516_CC60.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107516_CC60 +RECORD_TITLE: 1,2-Dioleoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1075 +CH$NAME: 1,2-Dioleoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C44H84NO8P +CH$EXACT_MASS: 785.5935 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC +CH$IUPAC: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-/t42-/m1/s1 +CH$LINK: CHEBI 74669 +CH$LINK: LIPIDMAPS LMGP01010890 +CH$LINK: PUBCHEM CID:10350317 +CH$LINK: INCHIKEY SNKAWJBJQDLSFF-NVKMUCNASA-N +CH$LINK: CHEMSPIDER 8525772 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1285 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.239 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 786.6035 +MS$FOCUSED_ION: PRECURSOR_M/Z 808.5827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 70141 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-1100002390-a5c2d86fba8eb7550234 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0721 C4H9N+ 2 71.073 -11.78 + 83.0853 C6H11+ 3 83.0855 -2.59 + 86.0971 C5H12N+ 1 86.0964 7.85 + 87.0424 C2H8NaO2+ 3 87.0417 8.16 + 111.1157 C2H19NNaP+ 5 111.1147 8.86 + 146.981 C2H5NaO4P+ 6 146.9818 -5.39 + 245.2296 C9H34NaO5+ 13 245.2298 -1.01 + 467.2489 C22H38NNaO8+ 18 467.249 -0.17 + 504.3461 C33H46NO3+ 20 504.3472 -2.18 + 526.3234 C35H45NOP+ 18 526.3233 0.22 + 535.4744 C37H61NO+ 18 535.4748 -0.67 + 551.5043 C31H70NO4P+ 17 551.5037 1.17 + 603.5347 C39H71O4+ 19 603.5347 -0.05 + 625.5188 C41H69O4+ 20 625.519 -0.31 + 626.0024 C39H7NaO8+ 14 626.0033 -1.43 + 626.5248 C35H74NNaO4P+ 22 626.5248 0.13 + 645.236 C39H35NO8+ 17 645.2357 0.38 + 735.3153 C44H48O8P+ 4 735.3081 9.69 + 749.5114 C43H74O8P+ 7 749.5116 -0.25 + 750.5166 C41H76NaO8P+ 7 750.517 -0.56 + 808.5837 C44H84NNaO8P+ 1 808.5827 1.24 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 71.0721 167.8 20 + 83.0853 26.3 3 + 86.0971 1147.4 140 + 87.0424 153.4 18 + 111.1157 71.1 8 + 146.981 1063 130 + 245.2296 73.5 9 + 467.2489 85.2 10 + 504.3461 58.3 7 + 526.3234 123.5 15 + 535.4744 23.4 2 + 551.5043 47.3 5 + 603.5347 313.4 38 + 625.5188 1948.4 238 + 626.0024 118.4 14 + 626.5248 205.8 25 + 645.236 78.7 9 + 735.3153 57.8 7 + 749.5114 2555 313 + 750.5166 727.2 89 + 808.5837 8146.7 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107517_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107517_2347.txt new file mode 100644 index 00000000000..4ec41c94a46 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107517_2347.txt @@ -0,0 +1,121 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107517_2347 +RECORD_TITLE: 1,2-Dioleoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1075 +CH$NAME: 1,2-Dioleoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C44H84NO8P +CH$EXACT_MASS: 785.5935 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC +CH$IUPAC: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-/t42-/m1/s1 +CH$LINK: CHEBI 74669 +CH$LINK: LIPIDMAPS LMGP01010890 +CH$LINK: PUBCHEM CID:10350317 +CH$LINK: INCHIKEY SNKAWJBJQDLSFF-NVKMUCNASA-N +CH$LINK: CHEMSPIDER 8525772 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-750 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.235 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 786.6033 +MS$FOCUSED_ION: PRECURSOR_M/Z 808.5827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 51370 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-5900004000-0fe9b1588c2889074cb0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0734 C4H9N+ 1 71.073 5.77 + 79.0554 C2H10NP+ 2 79.0545 10.93 + 81.0708 C2H12NP+ 2 81.0702 7.8 + 81.5401 CH69+ 1 81.5394 8.46 + 83.0856 C6H11+ 2 83.0855 0.6 + 85.065 CH12NOP+ 2 85.0651 -1.68 + 86.0957 C5H12N+ 3 86.0964 -8.5 + 93.0694 C7H9+ 5 93.0699 -4.89 + 95.0842 CH15NNaP+ 5 95.0834 7.97 + 97.1006 C7H13+ 5 97.1012 -5.78 + 101.0966 C2H16NOP+ 2 101.0964 2.34 + 109.1002 C8H13+ 5 109.1012 -9.17 + 111.0789 CH15NNaOP+ 5 111.0783 5.1 + 121.102 C5H16NP+ 4 121.1015 4.15 + 135.1141 C8H16Na+ 6 135.1144 -2.29 + 137.1317 C10H17+ 5 137.1325 -5.71 + 146.9821 C2H5NaO4P+ 5 146.9818 2.28 + 153.126 C4H21NNaOP+ 6 153.1253 4.28 + 166.1654 C4H24NO5+ 7 166.1649 3.04 + 167.0351 C4H10NO4P+ 7 167.0342 5.53 + 183.1713 C10H24NaO+ 7 183.1719 -3.72 + 191.1778 C8H27NNaP+ 6 191.1773 2.19 + 205.1953 C11H28NP+ 9 205.1954 -0.37 + 247.2425 C14H34NP+ 13 247.2423 0.5 + 265.2516 C18H33O+ 9 265.2526 -3.64 + 441.235 C22H35NO8+ 19 441.2357 -1.6 + 465.2042 C25H33NNaO4P+ 13 465.2039 0.48 + 467.251 C24H37NO8+ 20 467.2514 -0.85 + 506.6602 C34H84N+ 1 506.6598 0.74 + 603.5355 C35H74NO4P+ 19 603.535 0.81 + 604.5366 C30H78NaO7P+ 19 604.5377 -1.9 + 604.6196 C34H84O7+ 11 604.6212 -2.56 + 625.5217 C44H67NO+ 18 625.5217 -0.03 + 626.5302 C44H68NO+ 18 626.5295 1.09 + 717.295 C42H47NaO7P+ 4 717.2952 -0.26 + 719.0955 C43H21NaO8P+ 2 719.0866 12.31 + 749.5045 C41H75NaO8P+ 8 749.5092 -6.29 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 71.0734 165.1 39 + 79.0554 95.6 22 + 81.0708 137.5 32 + 81.5401 43.4 10 + 83.0856 520 124 + 85.065 137.3 32 + 86.0957 1765.4 421 + 93.0694 201 47 + 95.0842 321.8 76 + 97.1006 325.3 77 + 101.0966 104.4 24 + 109.1002 268.4 64 + 111.0789 42 10 + 121.102 535 127 + 135.1141 149.3 35 + 137.1317 288.1 68 + 146.9821 4186 999 + 153.126 234 55 + 166.1654 81.8 19 + 167.0351 44.3 10 + 183.1713 77 18 + 191.1778 96.6 23 + 205.1953 204.2 48 + 247.2425 40.3 9 + 265.2516 230.9 55 + 441.235 106.3 25 + 465.2042 102.8 24 + 467.251 286.2 68 + 506.6602 53.5 12 + 603.5355 1470.7 350 + 604.5366 160.6 38 + 604.6196 164.9 39 + 625.5217 1412.7 337 + 626.5302 181.8 43 + 717.295 45.7 10 + 719.0955 70.5 16 + 749.5045 149.2 35 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107517_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107517_9EE2.txt new file mode 100644 index 00000000000..b7c37ac57ef --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107517_9EE2.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107517_9EE2 +RECORD_TITLE: 1,2-Dioleoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1075 +CH$NAME: 1,2-Dioleoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C44H84NO8P +CH$EXACT_MASS: 785.5935 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC +CH$IUPAC: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-/t42-/m1/s1 +CH$LINK: CHEBI 74669 +CH$LINK: LIPIDMAPS LMGP01010890 +CH$LINK: PUBCHEM CID:10350317 +CH$LINK: INCHIKEY SNKAWJBJQDLSFF-NVKMUCNASA-N +CH$LINK: CHEMSPIDER 8525772 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 80-1453 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.185 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 786.6035 +MS$FOCUSED_ION: PRECURSOR_M/Z 808.5827 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 114140 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0000000190-aff485cdb39ddaa58404 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.0327 CH6NO3+ 1 80.0342 -19 + 83.0851 C6H11+ 4 83.0855 -5.7 + 86.0973 C5H12N+ 1 86.0964 9.66 + 123.1161 C9H15+ 5 123.1168 -6.06 + 146.9823 C2H5NaO4P+ 5 146.9818 3.51 + 147.0913 C5H17NaOP+ 3 147.0909 2.35 + 334.3026 C10H48NaO7P+ 11 334.303 -1.09 + 467.2519 C24H37NO8+ 20 467.2514 1.08 + 537.4806 C34H66O2P+ 17 537.4795 2.03 + 549.4845 C33H66NaO4+ 17 549.4853 -1.54 + 578.9478 C39O5P+ 6 578.9478 0.09 + 603.5353 C35H74NO4P+ 19 603.535 0.53 + 604.5373 C30H78NaO7P+ 18 604.5377 -0.77 + 625.5149 C32H75NaO7P+ 19 625.5143 1.06 + 626.5238 C39H71NaO4+ 19 626.5245 -1.02 + 660.9573 C44HNNaO4P+ 4 660.9535 5.69 + 727.2161 C44H34NNaO8+ 4 727.2177 -2.21 + 749.5103 C41H75NaO8P+ 7 749.5092 1.49 + 750.5135 C41H76NaO8P+ 8 750.517 -4.61 + 750.583 C42H81NNaO8+ 6 750.5854 -3.3 + 808.5834 C44H84NNaO8P+ 1 808.5827 0.85 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 80.0327 50.1 2 + 83.0851 93.2 4 + 86.0973 284 14 + 123.1161 61.4 3 + 146.9823 485 24 + 147.0913 67 3 + 334.3026 166.2 8 + 467.2519 60.5 3 + 537.4806 136 6 + 549.4845 58.2 2 + 578.9478 65.1 3 + 603.5353 369.6 18 + 604.5373 183.8 9 + 625.5149 904.1 44 + 626.5238 146.3 7 + 660.9573 72.9 3 + 727.2161 49.4 2 + 749.5103 1917.5 95 + 750.5135 364.8 18 + 750.583 85.2 4 + 808.5834 20113.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107531_187B.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107531_187B.txt new file mode 100644 index 00000000000..d5bcd2f67ec --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107531_187B.txt @@ -0,0 +1,115 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107531_187B +RECORD_TITLE: 1,2-Dioleoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1075 +CH$NAME: 1,2-Dioleoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C44H84NO8P +CH$EXACT_MASS: 785.5935 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC +CH$IUPAC: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-/t42-/m1/s1 +CH$LINK: CHEBI 74669 +CH$LINK: LIPIDMAPS LMGP01010890 +CH$LINK: PUBCHEM CID:10350317 +CH$LINK: INCHIKEY SNKAWJBJQDLSFF-NVKMUCNASA-N +CH$LINK: CHEMSPIDER 8525772 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1634 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.169 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 223.0291 +MS$FOCUSED_ION: PRECURSOR_M/Z 844.6073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 98118 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0090000000-2842028afab0e0718ade +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.97 C2OP- 1 70.9692 10.59 + 78.9594 O3P- 1 78.9591 4.74 + 120.1579 H24O6- 2 120.1578 0.84 + 154.6653 C3H86O2- 1 154.6633 12.53 + 168.0442 C4H11NO4P- 4 168.0431 6.41 + 188.3607 CH50NO7- 3 188.3593 7.81 + 190.2409 C9H35OP- 4 190.2431 -11.38 + 224.0686 C11H12O5- 6 224.069 -2.08 + 225.0876 C8H18O5P- 7 225.0897 -9.57 + 272.0792 C11H14NO7- 7 272.0776 5.95 + 279.5413 C5H75O9- 6 279.5417 -1.38 + 279.5744 C16H73N- 7 279.5748 -1.58 + 279.6727 C15H85N- 2 279.6688 14 + 281.2492 C14H36NO2P- 6 281.2489 1.01 + 282.2508 C10H36NO7- 8 282.2497 3.76 + 282.3768 C7H54O9- 6 282.3773 -1.92 + 282.5458 C11H72NO4- 6 282.5467 -3.28 + 283.5925 C12H77NO3- 6 283.5909 5.79 + 423.2051 C25H29NO5- 11 423.2051 0.03 + 435.2507 C21H40O7P- 9 435.2517 -2.26 + 458.5844 C25H78O5- 12 458.5855 -2.38 + 488.3164 C32H42NO3- 10 488.317 -1.3 + 489.1994 C33H30O2P- 10 489.1989 0.97 + 489.3137 C29H46O4P- 11 489.3139 -0.49 + 505.5007 C30H68NO2P- 12 505.4993 2.75 + 506.3249 C29H46O7- 10 506.3249 0.01 + 550.108 C38H16NO4- 12 550.1085 -0.95 + 567.6428 C39H83O- 9 567.6449 -3.68 + 577.951 C35HNO7P- 5 577.9496 2.41 + 657.3255 C46H43NO3- 10 657.3248 0.96 + 660.2885 C41H43NO5P- 13 660.2884 0.03 + 768.2017 C44H35NO10P- 2 768.2004 1.63 + 770.5704 C43H81NO8P- 4 770.5705 -0.19 + 771.5744 C43H82NO8P- 5 771.5784 -5.1 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 70.97 34.8 2 + 78.9594 245.2 14 + 120.1579 59.1 3 + 154.6653 43.2 2 + 168.0442 464.9 27 + 188.3607 23 1 + 190.2409 93.9 5 + 224.0686 170.1 10 + 225.0876 26.5 1 + 272.0792 153.8 9 + 279.5413 51.8 3 + 279.5744 22 1 + 279.6727 59.6 3 + 281.2492 16749.6 999 + 282.2508 816.3 48 + 282.3768 52.2 3 + 282.5458 46 2 + 283.5925 40.3 2 + 423.2051 30.2 1 + 435.2507 50.3 3 + 458.5844 149 8 + 488.3164 209 12 + 489.1994 44 2 + 489.3137 104 6 + 505.5007 63.2 3 + 506.3249 215.6 12 + 550.108 30.2 1 + 567.6428 25.8 1 + 577.951 41 2 + 657.3255 47 2 + 660.2885 36 2 + 768.2017 33.5 1 + 770.5704 181 10 + 771.5744 94.3 5 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107531_3B51.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107531_3B51.txt new file mode 100644 index 00000000000..aa96b2b159d --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107531_3B51.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107531_3B51 +RECORD_TITLE: 1,2-Dioleoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1075 +CH$NAME: 1,2-Dioleoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C44H84NO8P +CH$EXACT_MASS: 785.5935 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC +CH$IUPAC: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-/t42-/m1/s1 +CH$LINK: CHEBI 74669 +CH$LINK: LIPIDMAPS LMGP01010890 +CH$LINK: PUBCHEM CID:10350317 +CH$LINK: INCHIKEY SNKAWJBJQDLSFF-NVKMUCNASA-N +CH$LINK: CHEMSPIDER 8525772 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 90-1655 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.166 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 223.0294 +MS$FOCUSED_ION: PRECURSOR_M/Z 844.6073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 103905 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00dl-0020000950-e23babe288761d9ae4af +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 125.4023 C5H51N- 2 125.4027 -3.45 + 281.2495 C14H36NO2P- 6 281.2489 2.13 + 282.2562 C18H34O2- 7 282.2564 -0.78 + 282.3091 C8H44NO8- 5 282.3072 6.67 + 282.6395 C10H84NO4- 3 282.6406 -3.98 + 400.1216 C25H21O3P- 9 400.1234 -4.43 + 413.4568 C24H61O4- 9 413.4575 -1.86 + 413.5079 C14H71NO10- 11 413.5083 -1.12 + 436.627 C23H82NO4- 9 436.6249 4.75 + 477.0376 C24H14O9P- 10 477.0381 -1.09 + 506.3232 C22H51O10P- 11 506.3225 1.28 + 558.2895 C35H43O4P- 13 558.2904 -1.69 + 572.5728 C29H81O7P- 12 572.5725 0.44 + 759.9366 C46H3NO10P- 1 759.95 -17.67 + 765.2647 C43H44NO10P- 4 765.2708 -7.97 + 765.3901 C46H55NO9- 4 765.3882 2.39 + 766.1018 C46H23O10P- 2 766.1034 -2.09 + 766.2177 C45H37NO9P- 2 766.2211 -4.45 + 766.4006 C46H56NO9- 4 766.3961 5.87 + 767.1104 C46H24O10P- 2 767.1113 -1.08 + 770.5714 C43H81NO8P- 4 770.5705 1.08 + 771.5745 C43H82NO8P- 5 771.5784 -5.04 + 772.3138 C46H46NO10- 3 772.3127 1.43 + 772.5074 C45H73O8P- 6 772.5049 3.24 + 772.62 C44H87NO7P- 4 772.6226 -3.31 + 773.2278 C44H40NO10P- 1 773.2395 -15.23 + 774.2399 C44H41NO10P- 1 774.2474 -9.57 + 785.533 C43H78O10P- 5 785.5338 -0.97 + 786.3749 C45H57NO9P- 2 786.3776 -3.43 + 844.6088 C46H87NO10P- 1 844.6073 1.81 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 125.4023 143.6 18 + 281.2495 1952.8 255 + 282.2562 293.2 38 + 282.3091 18.6 2 + 282.6395 62 8 + 400.1216 31.4 4 + 413.4568 220.1 28 + 413.5079 22.1 2 + 436.627 113.4 14 + 477.0376 26 3 + 506.3232 118.9 15 + 558.2895 60.5 7 + 572.5728 22.4 2 + 759.9366 31 4 + 765.2647 13 1 + 765.3901 39.6 5 + 766.1018 23.4 3 + 766.2177 21.6 2 + 766.4006 29.1 3 + 767.1104 47 6 + 770.5714 7648.3 999 + 771.5745 1313 171 + 772.3138 73.4 9 + 772.5074 66 8 + 772.62 60.2 7 + 773.2278 38.9 5 + 774.2399 50 6 + 785.533 82.2 10 + 786.3749 24.1 3 + 844.6088 6076.4 793 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107531_D0B8.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107531_D0B8.txt new file mode 100644 index 00000000000..265ed92f00c --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107531_D0B8.txt @@ -0,0 +1,139 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107531_D0B8 +RECORD_TITLE: 1,2-Dioleoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1075 +CH$NAME: 1,2-Dioleoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C44H84NO8P +CH$EXACT_MASS: 785.5935 +CH$SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\CCCCCCCC +CH$IUPAC: InChI=1S/C44H84NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-43(46)50-40-42(41-52-54(48,49)51-39-38-45(3,4)5)53-44(47)37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h20-23,42H,6-19,24-41H2,1-5H3/b22-20-,23-21-/t42-/m1/s1 +CH$LINK: CHEBI 74669 +CH$LINK: LIPIDMAPS LMGP01010890 +CH$LINK: PUBCHEM CID:10350317 +CH$LINK: INCHIKEY SNKAWJBJQDLSFF-NVKMUCNASA-N +CH$LINK: CHEMSPIDER 8525772 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 85-1646 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.167 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 223.0284 +MS$FOCUSED_ION: PRECURSOR_M/Z 844.6073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 104040 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00e9-0040000900-5ac31139d438049ae350 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 109.142 C2H21O4- 1 109.1445 -23.62 + 125.0429 C3H9O5- 2 125.0455 -21.42 + 154.2551 C9H32N- 3 154.254 7.01 + 187.949 C5HO6P- 1 187.9516 -14.18 + 206.0558 C4H15O7P- 4 206.0561 -1.3 + 255.4683 C12H64OP- 5 255.47 -6.68 + 264.3314 C2H51NO9P- 6 264.3307 2.59 + 279.5142 C15H67O2- 7 279.5147 -1.73 + 281.2484 C18H33O2- 7 281.2486 -0.76 + 282.2496 C10H36NO7- 7 282.2497 -0.4 + 282.6214 C3H86O10- 7 282.6226 -4.48 + 312.6183 C11H85O4P- 6 312.6191 -2.52 + 339.3793 C12H53NO8- 7 339.3777 4.79 + 484.4201 C33H57P- 12 484.4203 -0.55 + 488.3065 C29H45O4P- 11 488.3061 0.88 + 501.5058 C31H68NOP- 11 501.5044 2.86 + 506.3287 C32H44NO4- 12 506.3276 2.13 + 506.6075 C22H85NO7P- 10 506.6069 1.19 + 507.3263 C36H43O2- 12 507.3269 -1.17 + 526.1363 C41H18O- 12 526.1363 -0.05 + 527.6808 C34H87O2- 1 527.6712 18.26 + 549.3537 C38H48NP- 16 549.353 1.37 + 562.1523 C33H24NO8- 13 562.1507 2.82 + 699.4926 C38H69NO10- 13 699.4927 -0.08 + 700.486 C45H67NO3P- 10 700.4864 -0.51 + 712.5636 C45H76O6- 10 712.5647 -1.64 + 726.5249 C44H73NO5P- 10 726.5232 2.34 + 750.11 C46H23O9P- 2 750.1085 1.95 + 765.4091 C44H62O9P- 2 765.4137 -6 + 765.5155 C46H71NO8- 4 765.5185 -3.94 + 765.5525 C40H80NO10P- 6 765.5525 -0.01 + 765.5981 C42H86O9P- 7 765.6015 -4.39 + 766.1015 C46H23O10P- 2 766.1034 -2.49 + 766.4095 C43H61NO9P- 3 766.4089 0.75 + 766.5055 C42H73NO9P- 6 766.5028 3.41 + 767.3302 C45H52O9P- 2 767.3354 -6.8 + 768.6318 C45H86NO8- 2 768.6359 -5.31 + 769.21 C44H36NO10P- 2 769.2082 2.35 + 770.5709 C43H81NO8P- 4 770.5705 0.44 + 771.5754 C43H82NO8P- 5 771.5784 -3.89 + 773.0705 C46H16NO10P- 1 773.0517 24.24 + 773.5695 C43H82O9P- 5 773.5702 -0.85 + 774.3679 C44H57NO9P- 2 774.3776 -12.53 + 780.3323 C45H51NO9P- 2 780.3307 2.05 + 785.5359 C46H76NO7P- 5 785.5365 -0.77 + 844.6079 C46H87NO10P- 1 844.6073 0.69 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 109.142 45.2 4 + 125.0429 29.7 3 + 154.2551 29 3 + 187.949 32.8 3 + 206.0558 167.4 18 + 255.4683 72.7 7 + 264.3314 132.6 14 + 279.5142 57 6 + 281.2484 5783.1 635 + 282.2496 98.4 10 + 282.6214 27 2 + 312.6183 143.3 15 + 339.3793 14.1 1 + 484.4201 259 28 + 488.3065 48.2 5 + 501.5058 109.1 11 + 506.3287 581.8 63 + 506.6075 31 3 + 507.3263 230 25 + 526.1363 24 2 + 527.6808 187.7 20 + 549.3537 45.1 4 + 562.1523 25 2 + 699.4926 69.3 7 + 700.486 49.2 5 + 712.5636 26.4 2 + 726.5249 16 1 + 750.11 54 5 + 765.4091 21.3 2 + 765.5155 83.1 9 + 765.5525 52 5 + 765.5981 49.2 5 + 766.1015 28.9 3 + 766.4095 76.6 8 + 766.5055 38.1 4 + 767.3302 56.3 6 + 768.6318 16.2 1 + 769.21 37.1 4 + 770.5709 9095.9 999 + 771.5754 1902.4 208 + 773.0705 35 3 + 773.5695 37.3 4 + 774.3679 36.9 4 + 780.3323 19 2 + 785.5359 234.3 25 + 844.6079 413.6 45 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107606_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107606_EF88.txt new file mode 100644 index 00000000000..7aabac1c5c1 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107606_EF88.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107606_EF88 +RECORD_TITLE: 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1076 +CH$NAME: 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine +CH$NAME: 1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C42H82NO8P +CH$EXACT_MASS: 759.5778 +CH$SMILES: [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O +CH$IUPAC: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 +CH$LINK: CAS 70778-75-5 +CH$LINK: CHEBI 73001 +CH$LINK: LIPIDMAPS LMGP01010005 +CH$LINK: PUBCHEM CID:5497103 +CH$LINK: INCHIKEY WTJKGGKOPKCXLL-VYOBOKEXSA-N +CH$LINK: CHEMSPIDER 4593686 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1397 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.211 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 760.5872 +MS$FOCUSED_ION: PRECURSOR_M/Z 760.5851 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1147150 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0900000100-27de4c514164a3cfa496 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0964 C5H12N+ 1 86.0964 0 + 98.9847 H4O4P+ 2 98.9842 5.16 + 104.1056 C2H16O4+ 2 104.1043 12.1 + 125.0002 C2H6O4P+ 3 124.9998 3.33 + 166.0603 C2H15O6P+ 3 166.0601 1.24 + 184.0739 C5H15NO4P+ 4 184.0733 3.04 + 185.0766 C2H18O7P+ 4 185.0785 -10.16 + 221.0844 C15H11NO+ 4 221.0835 3.96 + 223.0635 C14H9NO2+ 5 223.0628 3.28 + 266.9965 C17HNO3+ 5 266.9951 5.1 + 281.0511 C20H10P+ 6 281.0515 -1.28 + 282.0518 C16H10O5+ 6 282.0523 -1.76 + 341.0183 C16H7NO8+ 7 341.0166 5.01 + 355.0695 C18H13NO7+ 6 355.0687 2.31 + 356.0684 C18H15NO5P+ 9 356.0682 0.35 + 371.1011 C19H17NO7+ 6 371.1 3.13 + 417.0334 C33H5O+ 7 417.0335 -0.2 + 429.0877 C25H18O5P+ 8 429.0886 -2.08 + 430.0918 C24H16NO7+ 9 430.0921 -0.71 + 496.34 C24H51NO7P+ 8 496.3398 0.49 + 504.3493 C33H46NO3+ 10 504.3472 4.09 + 522.3585 C33H48NO4+ 10 522.3578 1.43 + 577.5183 C37H69O4+ 9 577.519 -1.19 + 760.5866 C42H83NO8P+ 1 760.5851 1.99 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 86.0964 3750 19 + 98.9847 272.9 1 + 104.1056 339.4 1 + 125.0002 1975.4 10 + 166.0603 331.7 1 + 184.0739 191550.2 999 + 185.0766 3027.7 15 + 221.0844 244.2 1 + 223.0635 626.1 3 + 266.9965 571.5 2 + 281.0511 1028.7 5 + 282.0518 397.5 2 + 341.0183 548.2 2 + 355.0695 2119.6 11 + 356.0684 697.8 3 + 371.1011 727.1 3 + 417.0334 257 1 + 429.0877 539.6 2 + 430.0918 240.2 1 + 496.34 414.3 2 + 504.3493 286.1 1 + 522.3585 310 1 + 577.5183 337.4 1 + 760.5866 41385.9 215 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107606_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107606_F638.txt new file mode 100644 index 00000000000..b02926f9a4f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107606_F638.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107606_F638 +RECORD_TITLE: 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1076 +CH$NAME: 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine +CH$NAME: 1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C42H82NO8P +CH$EXACT_MASS: 759.5778 +CH$SMILES: [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O +CH$IUPAC: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 +CH$LINK: CAS 70778-75-5 +CH$LINK: CHEBI 73001 +CH$LINK: LIPIDMAPS LMGP01010005 +CH$LINK: PUBCHEM CID:5497103 +CH$LINK: INCHIKEY WTJKGGKOPKCXLL-VYOBOKEXSA-N +CH$LINK: CHEMSPIDER 4593686 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1571 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.211 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 760.5875 +MS$FOCUSED_ION: PRECURSOR_M/Z 760.5851 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2042661 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0400000900-80cc63875830c55b548c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.097 C5H12N+ 1 86.0964 6.53 + 98.9829 H4O4P+ 1 98.9842 -13.15 + 104.1066 C5H14NO+ 2 104.107 -3.71 + 124.9989 C2H6O4P+ 1 124.9998 -7.65 + 184.0738 C5H15NO4P+ 4 184.0733 2.77 + 185.0771 C2H18O7P+ 4 185.0785 -7.25 + 281.0528 C12H11NO7+ 5 281.053 -0.55 + 371.1011 C19H17NO7+ 6 371.1 2.99 + 760.5875 C42H83NO8P+ 1 760.5851 3.14 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 86.097 3791.2 15 + 98.9829 606.2 2 + 104.1066 772.3 3 + 124.9989 2221.7 9 + 184.0738 119562.5 490 + 185.0771 1758.6 7 + 281.0528 262.9 1 + 371.1011 335.4 1 + 760.5875 243280.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107606_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107606_FB57.txt new file mode 100644 index 00000000000..8f33c10c980 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107606_FB57.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107606_FB57 +RECORD_TITLE: 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1076 +CH$NAME: 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine +CH$NAME: 1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C42H82NO8P +CH$EXACT_MASS: 759.5778 +CH$SMILES: [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O +CH$IUPAC: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 +CH$LINK: CAS 70778-75-5 +CH$LINK: CHEBI 73001 +CH$LINK: LIPIDMAPS LMGP01010005 +CH$LINK: PUBCHEM CID:5497103 +CH$LINK: INCHIKEY WTJKGGKOPKCXLL-VYOBOKEXSA-N +CH$LINK: CHEMSPIDER 4593686 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1639 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.242 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 760.5874 +MS$FOCUSED_ION: PRECURSOR_M/Z 760.5851 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1326087 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-1900000000-8a9757579192bf67fcae +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0726 C4H9N+ 1 71.073 -4.31 + 86.0967 C5H12N+ 1 86.0964 2.63 + 87.1001 C2H15O3+ 1 87.1016 -17.29 + 98.9843 H4O4P+ 1 98.9842 1.52 + 104.1064 C5H14NO+ 2 104.107 -5.24 + 124.9996 C2H6O4P+ 3 124.9998 -1.51 + 166.063 C5H13NO3P+ 4 166.0628 1.57 + 184.0738 C5H15NO4P+ 4 184.0733 2.5 + 185.077 C2H18O7P+ 4 185.0785 -8.19 + 207.0326 C13H5NO2+ 5 207.0315 5.28 + 223.0634 C14H9NO2+ 5 223.0628 2.97 + 266.9999 C18H4OP+ 4 266.9994 1.69 + 281.051 C20H10P+ 6 281.0515 -1.64 + 282.0504 C9H15O8P+ 7 282.0499 1.62 + 341.0195 C17H10O6P+ 6 341.021 -4.36 + 355.071 C19H16O5P+ 6 355.073 -5.48 + 478.3354 C32H47OP+ 9 478.3359 -0.95 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 71.0726 1404.5 5 + 86.0967 32026.6 134 + 87.1001 446.6 1 + 98.9843 1142.5 4 + 104.1064 3312.5 13 + 124.9996 12063.2 50 + 166.063 1494.8 6 + 184.0738 238331.3 999 + 185.077 4405.3 18 + 207.0326 1446.6 6 + 223.0634 721.1 3 + 266.9999 922.4 3 + 281.051 1045.8 4 + 282.0504 305.6 1 + 341.0195 482.1 2 + 355.071 707 2 + 478.3354 354.6 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107617_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107617_2347.txt new file mode 100644 index 00000000000..e05a7c25ebf --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107617_2347.txt @@ -0,0 +1,193 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107617_2347 +RECORD_TITLE: 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1076 +CH$NAME: 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine +CH$NAME: 1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C42H82NO8P +CH$EXACT_MASS: 759.5778 +CH$SMILES: [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O +CH$IUPAC: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 +CH$LINK: CAS 70778-75-5 +CH$LINK: CHEBI 73001 +CH$LINK: LIPIDMAPS LMGP01010005 +CH$LINK: PUBCHEM CID:5497103 +CH$LINK: INCHIKEY WTJKGGKOPKCXLL-VYOBOKEXSA-N +CH$LINK: CHEMSPIDER 4593686 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1006 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.208 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 760.5873 +MS$FOCUSED_ION: PRECURSOR_M/Z 782.567 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 207840 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-4900030000-f42bae45249b23ea4ff1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0839 C3H12Na+ 2 71.0831 11.03 + 72.0894 C3H13Na+ 1 72.0909 -21.33 + 81.0697 C6H9+ 3 81.0699 -2.24 + 83.0856 C6H11+ 2 83.0855 0.31 + 86.0967 C5H12N+ 1 86.0964 3.05 + 87.097 H16NaO3+ 1 87.0992 -24.83 + 91.1239 C2H20OP+ 2 91.1246 -8.41 + 95.0472 H11NNaOP+ 4 95.047 1.71 + 95.0848 C7H11+ 5 95.0855 -7.64 + 97.1007 C7H13+ 5 97.1012 -4.75 + 107.0858 C4H14NP+ 5 107.0858 -0.72 + 109.1011 C8H13+ 5 109.1012 -0.25 + 109.1767 CH26NaO3+ 1 109.1774 -6.12 + 110.1035 H16NO5+ 1 110.1023 11.15 + 111.0826 C3H14NOP+ 2 111.0808 16.22 + 111.1157 C2H19NNaP+ 5 111.1147 8.27 + 121.1009 C9H13+ 5 121.1012 -2.16 + 123.117 C9H15+ 5 123.1168 1.1 + 127.2276 H34NO3P+ 4 127.2271 4.11 + 135.116 C10H15+ 5 135.1168 -5.98 + 137.1297 C8H18Na+ 6 137.1301 -2.39 + 143.1473 H24NaO6+ 3 143.1465 5.28 + 146.9818 C2H5NaO4P+ 5 146.9818 0.35 + 149.1325 C11H17+ 6 149.1325 0.17 + 163.1464 C6H23NNaP+ 6 163.146 2.28 + 165.1654 C8H24NP+ 6 165.1641 7.73 + 169.1933 C6H29NNaP+ 6 169.193 1.84 + 184.0717 C3H16NNaO4P+ 8 184.0709 4.29 + 187.0123 C5H9NaO4P+ 6 187.0131 -4.35 + 191.1811 C10H26NP+ 11 191.1797 7.39 + 193.0805 C2H19NaO6P+ 7 193.0811 -3.47 + 197.1921 C4H30NaO6+ 10 197.1935 -6.88 + 205.1946 C15H25+ 9 205.1951 -2.09 + 221.2279 H39NaO8P+ 12 221.2275 1.8 + 224.0622 C18H8+ 10 224.0621 0.5 + 239.2353 C10H35NNaOP+ 9 239.2348 1.72 + 247.242 C18H31+ 11 247.242 -0.17 + 254.1663 C18H22O+ 9 254.1665 -0.88 + 265.2537 C14H36NOP+ 11 265.2529 2.84 + 268.9966 C12H7NaO4P+ 8 268.9974 -2.94 + 283.0493 C14H13NaO3P+ 13 283.0495 -0.61 + 293.2846 C16H40NOP+ 11 293.2842 1.32 + 321.2778 C21H37O2+ 13 321.2788 -3.08 + 326.9668 C13H5NaO7P+ 7 326.9665 0.97 + 332.417 C10H62NaO6P+ 13 332.4176 -1.79 + 342.0207 C22H8NaOP+ 14 342.0205 0.55 + 343.0032 C19H6NO4P+ 10 343.0029 0.89 + 345.0064 C22H3NO4+ 9 345.0057 2.14 + 355.0684 C18H13NO7+ 14 355.0687 -0.75 + 359.0674 C23H12NaO3+ 15 359.0679 -1.27 + 415.2191 C28H32OP+ 18 415.2185 1.41 + 419.2592 C24H38NO3P+ 18 419.2584 1.93 + 420.2612 C19H42NaO6P+ 17 420.2611 0.3 + 436.0758 C33H10NO+ 14 436.0757 0.19 + 439.1954 C23H30NNaO6+ 16 439.1965 -2.63 + 439.9311 C23NNaO6P+ 1 439.9355 -10.14 + 441.2373 C21H39NaO6P+ 19 441.2376 -0.74 + 445.2723 C24H41NNaO3P+ 18 445.2716 1.58 + 467.253 C23H41NaO6P+ 21 467.2533 -0.62 + 467.3436 C31H48OP+ 18 467.3437 -0.17 + 478.3264 C26H47NaO6+ 17 478.3265 -0.24 + 495.2593 C27H38NNaO6+ 17 495.2591 0.43 + 505.3371 C27H48NNaO6+ 16 505.3374 -0.56 + 577.5189 C37H69O4+ 17 577.519 -0.21 + 578.526 C37H70O4+ 20 578.5269 -1.5 + 599.5003 C37H68NaO4+ 19 599.501 -1.16 + 600.5017 C37H70NaO2P+ 21 600.5006 1.84 + 723.4914 C39H73NaO8P+ 7 723.4935 -2.88 + 724.4997 C39H74NaO8P+ 7 724.5014 -2.22 + 745.3604 C41H57NNaO8P+ 1 745.3714 -14.82 + 745.4054 C42H61NNaO7P+ 1 745.4078 -3.21 + 782.5665 C42H82NNaO8P+ 1 782.567 -0.64 +PK$NUM_PEAK: 72 +PK$PEAK: m/z int. rel.int. + 71.0839 594.4 29 + 72.0894 149.1 7 + 81.0697 1824.8 89 + 83.0856 762 37 + 86.0967 7199.1 353 + 87.097 146.3 7 + 91.1239 65.7 3 + 95.0472 87.3 4 + 95.0848 1647.3 80 + 97.1007 808.2 39 + 107.0858 169.6 8 + 109.1011 1052.3 51 + 109.1767 54.7 2 + 110.1035 105 5 + 111.0826 56.7 2 + 111.1157 186.7 9 + 121.1009 384 18 + 123.117 387.4 19 + 127.2276 27 1 + 135.116 234.9 11 + 137.1297 109.1 5 + 143.1473 78.7 3 + 146.9818 20357.2 999 + 149.1325 344.1 16 + 163.1464 96 4 + 165.1654 52.8 2 + 169.1933 93.9 4 + 184.0717 345.1 16 + 187.0123 99.1 4 + 191.1811 124.7 6 + 193.0805 44.3 2 + 197.1921 46.6 2 + 205.1946 180.9 8 + 221.2279 44.6 2 + 224.0622 203.9 10 + 239.2353 330.9 16 + 247.242 289 14 + 254.1663 84.9 4 + 265.2537 352 17 + 268.9966 57.9 2 + 283.0493 28.8 1 + 293.2846 134 6 + 321.2778 89.3 4 + 326.9668 237 11 + 332.417 32.5 1 + 342.0207 66.4 3 + 343.0032 36.7 1 + 345.0064 58 2 + 355.0684 68.9 3 + 359.0674 26.5 1 + 415.2191 117.3 5 + 419.2592 230.2 11 + 420.2612 50.9 2 + 436.0758 28 1 + 439.1954 41.4 2 + 439.9311 39.3 1 + 441.2373 447.4 21 + 445.2723 67.1 3 + 467.253 515.9 25 + 467.3436 35.2 1 + 478.3264 69.1 3 + 495.2593 50.5 2 + 505.3371 77 3 + 577.5189 5086.7 249 + 578.526 285.1 13 + 599.5003 4402 216 + 600.5017 592.3 29 + 723.4914 310.4 15 + 724.4997 96.1 4 + 745.3604 56 2 + 745.4054 29 1 + 782.5665 125.1 6 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107617_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107617_9EE2.txt new file mode 100644 index 00000000000..9a2651ae62a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107617_9EE2.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107617_9EE2 +RECORD_TITLE: 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1076 +CH$NAME: 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine +CH$NAME: 1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C42H82NO8P +CH$EXACT_MASS: 759.5778 +CH$SMILES: [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O +CH$IUPAC: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 +CH$LINK: CAS 70778-75-5 +CH$LINK: CHEBI 73001 +CH$LINK: LIPIDMAPS LMGP01010005 +CH$LINK: PUBCHEM CID:5497103 +CH$LINK: INCHIKEY WTJKGGKOPKCXLL-VYOBOKEXSA-N +CH$LINK: CHEMSPIDER 4593686 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1335 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.245 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 760.5871 +MS$FOCUSED_ION: PRECURSOR_M/Z 782.567 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 499432 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0000000900-b7c309b12b5c64357ffe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0964 C5H12N+ 1 86.0964 -0.48 + 95.0852 C7H11+ 5 95.0855 -3.86 + 111.0809 C3H14NOP+ 3 111.0808 1.14 + 111.1178 C4H18NP+ 2 111.1171 6.22 + 146.9817 C2H5NaO4P+ 5 146.9818 -0.27 + 184.0734 C5H15NO4P+ 7 184.0733 0.64 + 208.0811 C7H14NO6+ 6 208.0816 -2.04 + 441.2373 C21H39NaO6P+ 18 441.2376 -0.87 + 526.3319 C35H44NO3+ 22 526.3316 0.57 + 577.5194 C33H72NO4P+ 17 577.5193 0.14 + 578.5174 C35H72NaO2P+ 21 578.5162 2.02 + 599.501 C37H68NaO4+ 18 599.501 -0.02 + 612.1046 C37H19NNaO7+ 12 612.1054 -1.2 + 723.4955 C41H72O8P+ 7 723.4959 -0.55 + 724.4981 C39H74NaO8P+ 8 724.5014 -4.42 + 765.5307 C41H77NNaO8P+ 2 765.5279 3.63 + 782.5686 C42H82NNaO8P+ 1 782.567 1.98 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 86.0964 853.4 11 + 95.0852 159.1 2 + 111.0809 91 1 + 111.1178 91 1 + 146.9817 1895.7 24 + 184.0734 575.7 7 + 208.0811 86.6 1 + 441.2373 84.8 1 + 526.3319 84.5 1 + 577.5194 851.8 11 + 578.5174 77.1 1 + 599.501 2530.3 33 + 612.1046 165.8 2 + 723.4955 5228.3 68 + 724.4981 1035.3 13 + 765.5307 77.3 1 + 782.5686 76163.8 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107617_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107617_CC60.txt new file mode 100644 index 00000000000..b9ad18d3ed5 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107617_CC60.txt @@ -0,0 +1,139 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107617_CC60 +RECORD_TITLE: 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1076 +CH$NAME: 1-hexadecanoyl-2-(9Z-octadecenoyl)-sn-glycero-3-phosphocholine +CH$NAME: 1-Palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-3-hexadecanoyloxy-2-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C42H82NO8P +CH$EXACT_MASS: 759.5778 +CH$SMILES: [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCC/C=C\CCCCCCCC)=O)COC(CCCCCCCCCCCCCCC)=O +CH$IUPAC: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 +CH$LINK: CAS 70778-75-5 +CH$LINK: CHEBI 73001 +CH$LINK: LIPIDMAPS LMGP01010005 +CH$LINK: PUBCHEM CID:5497103 +CH$LINK: INCHIKEY WTJKGGKOPKCXLL-VYOBOKEXSA-N +CH$LINK: CHEMSPIDER 4593686 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1006 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.211 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 760.5872 +MS$FOCUSED_ION: PRECURSOR_M/Z 782.567 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 248517 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0100020900-6efacaf9d13abc5a7b18 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0858 CH14NP+ 2 71.0858 -1.23 + 81.0705 C2H12NP+ 2 81.0702 4.22 + 83.0827 C4H12Na+ 2 83.0831 -5.44 + 86.0967 C5H12N+ 1 86.0964 2.74 + 93.0666 C5H10Na+ 3 93.0675 -9.02 + 95.0843 CH15NNaP+ 5 95.0834 9.28 + 97.0993 CH17NNaP+ 5 97.0991 2.73 + 109.4754 C2H62Na+ 3 109.4744 9.66 + 111.1154 C2H19NNaP+ 5 111.1147 5.94 + 127.0765 C3H14NO2P+ 2 127.0757 6.54 + 133.0825 C4H14NaO3+ 2 133.0835 -7.41 + 146.9822 C2H5NaO4P+ 5 146.9818 3.26 + 184.0724 C9H12O4+ 8 184.073 -3.06 + 195.1751 C9H26NOP+ 7 195.1747 2.26 + 219.4661 C7H65NaOP+ 7 219.4665 -1.95 + 239.2377 C12H34NOP+ 11 239.2373 1.92 + 250.2025 C11H32NaO2P+ 7 250.2032 -2.86 + 265.3979 C7H55NO7+ 11 265.3973 2.33 + 307.2597 C18H36NaO2+ 12 307.2608 -3.34 + 344.0127 C26H2NO+ 11 344.0131 -1.1 + 357.0617 C14H16NO8P+ 16 357.0608 2.56 + 375.1046 C29H13N+ 15 375.1043 0.8 + 393.3023 C27H39NO+ 11 393.3026 -0.79 + 419.306 C24H45NaO2P+ 15 419.3049 2.6 + 431.0797 C27H13NO5+ 20 431.0788 1.95 + 467.2583 C33H34NNa+ 19 467.2583 -0.13 + 468.0428 C29H11NO4P+ 12 468.042 1.62 + 479.2881 C26H41NO7+ 19 479.2878 0.71 + 491.3729 C30H51O5+ 19 491.3731 -0.44 + 500.3052 C31H44NNaOP+ 15 500.3053 -0.23 + 504.3442 C30H48O6+ 18 504.3445 -0.62 + 523.4754 C36H61NO+ 17 523.4748 1.14 + 526.2512 C33H37NO3P+ 22 526.2506 1.28 + 526.3242 C35H45NOP+ 17 526.3233 1.59 + 526.3987 C32H55NaO4+ 16 526.3993 -1.01 + 527.3294 C33H47NNaOP+ 16 527.3287 1.15 + 577.5197 C33H72NO4P+ 17 577.5193 0.6 + 578.52 C37H71O2P+ 19 578.5186 2.36 + 584.9482 C37NO6P+ 7 584.9458 4.2 + 599.5023 C33H71NNaO4P+ 20 599.5013 1.66 + 600.5045 C39H69O2P+ 19 600.503 2.56 + 723.4945 C39H73NaO8P+ 7 723.4935 1.35 + 724.4961 C40H71NO8P+ 8 724.4912 6.75 + 729.5427 C41H78O8P+ 7 729.5429 -0.19 + 782.5686 C42H82NNaO8P+ 1 782.567 1.95 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 71.0858 32.8 1 + 81.0705 65.5 2 + 83.0827 116.7 5 + 86.0967 2376 106 + 93.0666 36.1 1 + 95.0843 54.2 2 + 97.0993 181.2 8 + 109.4754 38.1 1 + 111.1154 85 3 + 127.0765 111.5 4 + 133.0825 71.7 3 + 146.9822 4019.6 179 + 184.0724 216.9 9 + 195.1751 69.3 3 + 219.4661 39.8 1 + 239.2377 283 12 + 250.2025 22.5 1 + 265.3979 41.6 1 + 307.2597 105.3 4 + 344.0127 27.6 1 + 357.0617 97.2 4 + 375.1046 57.1 2 + 393.3023 44.1 1 + 419.306 80.4 3 + 431.0797 90.6 4 + 467.2583 28.6 1 + 468.0428 50 2 + 479.2881 107.3 4 + 491.3729 41.3 1 + 500.3052 88.8 3 + 504.3442 57.2 2 + 523.4754 24 1 + 526.2512 58.8 2 + 526.3242 352 15 + 526.3987 27.1 1 + 527.3294 66.4 2 + 577.5197 1205.5 53 + 578.52 269.3 12 + 584.9482 39 1 + 599.5023 6539.4 292 + 600.5045 960.1 42 + 723.4945 9638.3 431 + 724.4961 1460 65 + 729.5427 53 2 + 782.5686 22319.4 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107706_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107706_EF88.txt new file mode 100644 index 00000000000..e8e8e7cb945 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107706_EF88.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107706_EF88 +RECORD_TITLE: 1-hexadecanoyl-2--(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1077 +CH$NAME: 1-hexadecanoyl-2--(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine +CH$NAME: PC(16:0/20:4(5Z,8Z,11Z,14Z)) +CH$NAME: [(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C44H80NO8P +CH$EXACT_MASS: 781.5622 +CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC +CH$IUPAC: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,29,31,42H,6-13,15,17-19,22,24,26-28,30,32-41H2,1-5H3/b16-14-,21-20-,25-23-,31-29-/t42-/m1/s1 +CH$LINK: CHEBI 73003 +CH$LINK: LIPIDMAPS LMGP01010007 +CH$LINK: PUBCHEM CID:10747814 +CH$LINK: INCHIKEY IIZPXYDJLKNOIY-JXPKJXOSSA-N +CH$LINK: CHEMSPIDER 8923140 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 74-1675 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.375 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 782.5716 +MS$FOCUSED_ION: PRECURSOR_M/Z 782.5694 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 610577 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0900000200-55e326adb3bf00829e12 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0961 C5H12N+ 1 86.0964 -3.88 + 98.9842 H4O4P+ 1 98.9842 0.76 + 104.1066 C5H14NO+ 2 104.107 -3.9 + 125.0002 C2H6O4P+ 3 124.9998 3.35 + 166.0622 C9H10O3+ 4 166.0624 -1.57 + 181.0204 C12H6P+ 2 181.0202 1.22 + 184.0735 C5H15NO4P+ 4 184.0733 1.08 + 185.0762 C2H18O7P+ 2 185.0785 -12.25 + 496.3394 C28H48O7+ 7 496.3395 -0.11 + 526.3246 C35H45NOP+ 9 526.3233 2.35 + 537.4865 C27H70O7P+ 7 537.4854 2.18 + 544.3392 C32H48O7+ 9 544.3395 -0.44 + 782.5704 C44H81NO8P+ 1 782.5694 1.23 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 86.0961 2495.3 23 + 98.9842 286.1 2 + 104.1066 390.9 3 + 125.0002 1414.5 13 + 166.0622 151 1 + 181.0204 106 1 + 184.0735 104490.4 999 + 185.0762 1326.5 12 + 496.3394 381.1 3 + 526.3246 157.2 1 + 537.4865 119 1 + 544.3392 202.6 1 + 782.5704 25217.5 241 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107706_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107706_F638.txt new file mode 100644 index 00000000000..f50e555bd31 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107706_F638.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107706_F638 +RECORD_TITLE: 1-hexadecanoyl-2-(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1077 +CH$NAME: 1-hexadecanoyl-2--(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine +CH$NAME: PC(16:0/20:4(5Z,8Z,11Z,14Z)) +CH$NAME: [(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C44H80NO8P +CH$EXACT_MASS: 781.5622 +CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC +CH$IUPAC: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,29,31,42H,6-13,15,17-19,22,24,26-28,30,32-41H2,1-5H3/b16-14-,21-20-,25-23-,31-29-/t42-/m1/s1 +CH$LINK: CHEBI 73003 +CH$LINK: LIPIDMAPS LMGP01010007 +CH$LINK: PUBCHEM CID:10747814 +CH$LINK: INCHIKEY IIZPXYDJLKNOIY-JXPKJXOSSA-N +CH$LINK: CHEMSPIDER 8923140 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1614 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.174 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 782.5722 +MS$FOCUSED_ION: PRECURSOR_M/Z 782.5694 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7499516 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0400000900-13e21ca6a30b08ef3c5b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0968 C5H12N+ 1 86.0964 3.77 + 104.107 C5H14NO+ 1 104.107 0.51 + 124.9999 C2H6O4P+ 3 124.9998 0.23 + 184.0733 C5H15NO4P+ 4 184.0733 0.05 + 185.0761 C2H18O7P+ 2 185.0785 -12.63 + 496.3375 C28H48O7+ 9 496.3395 -3.97 + 782.5708 C44H81NO8P+ 1 782.5694 1.69 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 86.0968 7469.9 8 + 104.107 1979.4 2 + 124.9999 3467.3 3 + 184.0733 410179.2 465 + 185.0761 4788.9 5 + 496.3375 1525.7 1 + 782.5708 881066.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107706_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107706_FB57.txt new file mode 100644 index 00000000000..9af604d47d5 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107706_FB57.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107706_FB57 +RECORD_TITLE: 1-hexadecanoyl-2--(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1077 +CH$NAME: 1-hexadecanoyl-2--(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine +CH$NAME: PC(16:0/20:4(5Z,8Z,11Z,14Z)) +CH$NAME: [(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C44H80NO8P +CH$EXACT_MASS: 781.5622 +CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC +CH$IUPAC: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,29,31,42H,6-13,15,17-19,22,24,26-28,30,32-41H2,1-5H3/b16-14-,21-20-,25-23-,31-29-/t42-/m1/s1 +CH$LINK: CHEBI 73003 +CH$LINK: LIPIDMAPS LMGP01010007 +CH$LINK: PUBCHEM CID:10747814 +CH$LINK: INCHIKEY IIZPXYDJLKNOIY-JXPKJXOSSA-N +CH$LINK: CHEMSPIDER 8923140 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1668 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.310 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 782.5716 +MS$FOCUSED_ION: PRECURSOR_M/Z 782.5694 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2649488 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-1900000000-79e37cc6aee8e23df3e6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0728 C4H9N+ 1 71.073 -1.54 + 80.9736 H2O3P+ 1 80.9736 -0.27 + 86.0967 C5H12N+ 1 86.0964 2.82 + 87.0996 C2H15O3+ 1 87.1016 -22.45 + 98.9844 H4O4P+ 2 98.9842 2.53 + 104.1071 C5H14NO+ 1 104.107 0.79 + 124.9997 C2H6O4P+ 3 124.9998 -1.18 + 166.0628 C5H13NO3P+ 4 166.0628 0.21 + 184.0734 C5H15NO4P+ 4 184.0733 0.4 + 185.0765 C2H18O7P+ 4 185.0785 -10.51 + 313.2778 C22H35N+ 7 313.2764 4.59 + 478.3274 C28H46O6+ 9 478.3289 -3.14 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 71.0728 3036.6 6 + 80.9736 900.6 1 + 86.0967 59711.2 120 + 87.0996 918.9 1 + 98.9844 2963 5 + 104.1071 4079.9 8 + 124.9997 21687.6 43 + 166.0628 2747.7 5 + 184.0734 495552.4 999 + 185.0765 8174.2 16 + 313.2778 542.5 1 + 478.3274 620.7 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107717_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107717_2347.txt new file mode 100644 index 00000000000..fb5b6a45e53 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107717_2347.txt @@ -0,0 +1,322 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107717_2347 +RECORD_TITLE: 1-hexadecanoyl-2--(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1077 +CH$NAME: 1-hexadecanoyl-2--(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine +CH$NAME: PC(16:0/20:4(5Z,8Z,11Z,14Z)) +CH$NAME: [(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C44H80NO8P +CH$EXACT_MASS: 781.5622 +CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC +CH$IUPAC: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,29,31,42H,6-13,15,17-19,22,24,26-28,30,32-41H2,1-5H3/b16-14-,21-20-,25-23-,31-29-/t42-/m1/s1 +CH$LINK: CHEBI 73003 +CH$LINK: LIPIDMAPS LMGP01010007 +CH$LINK: PUBCHEM CID:10747814 +CH$LINK: INCHIKEY IIZPXYDJLKNOIY-JXPKJXOSSA-N +CH$LINK: CHEMSPIDER 8923140 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1661 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.242 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 782.5728 +MS$FOCUSED_ION: PRECURSOR_M/Z 804.5514 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 918321 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0072-5921005000-43981ed2842e8fa9cef2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.085 C5H11+ 2 71.0855 -7.82 + 79.0547 C2H10NP+ 2 79.0545 1.7 + 81.0699 C6H9+ 2 81.0699 -0.23 + 83.0854 C6H11+ 3 83.0855 -1.18 + 86.0967 C5H12N+ 1 86.0964 2.9 + 87.1021 C3H14NNa+ 2 87.1018 2.41 + 91.0542 C7H7+ 3 91.0542 -0.02 + 93.0697 C7H9+ 5 93.0699 -1.63 + 95.085 C7H11+ 5 95.0855 -5.09 + 97.0645 C6H9O+ 4 97.0648 -2.68 + 97.1003 C7H13+ 5 97.1012 -8.85 + 105.0693 C8H9+ 5 105.0699 -5.47 + 106.0722 H12NO5+ 1 106.071 11.71 + 107.0502 C3H10NOP+ 2 107.0495 6.85 + 107.0849 C8H11+ 5 107.0855 -5.71 + 109.1018 C4H16NP+ 3 109.1015 2.6 + 111.1176 C4H18NP+ 2 111.1171 3.87 + 117.0702 C5H12NP+ 5 117.0702 0.04 + 118.9974 C3H3O5+ 4 118.9975 -0.45 + 119.0857 C9H11+ 5 119.0855 1.12 + 119.3822 C3H52P+ 1 119.3801 17.77 + 120.0903 C7H13Na+ 4 120.0909 -5.7 + 121.0655 C4H12NOP+ 3 121.0651 2.96 + 121.1009 C9H13+ 5 121.1012 -2.3 + 122.1024 CH16NO5+ 2 122.1023 0.54 + 123.1163 C9H15+ 5 123.1168 -4.28 + 124.9989 C7H2NaO+ 4 124.9998 -6.87 + 127.1085 C6H16NaO+ 3 127.1093 -6.71 + 129.0497 C4H10NaO3+ 2 129.0522 -19.78 + 129.067 C8H10Na+ 6 129.0675 -3.44 + 131.0367 C8H5NO+ 4 131.0366 0.66 + 131.0844 C4H15NNaP+ 5 131.0834 7.75 + 133.0506 CH12NO4P+ 4 133.0498 5.49 + 133.1014 C6H16NP+ 6 133.1015 -0.92 + 135.1168 C10H15+ 5 135.1168 -0.36 + 137.096 C9H13O+ 5 137.0961 -0.78 + 137.1336 C6H20NP+ 4 137.1328 5.72 + 139.1111 C9H15O+ 5 139.1117 -4.85 + 139.1461 C4H23NNaP+ 6 139.146 0.37 + 143.0857 C7H14NP+ 6 143.0858 -0.7 + 145.1007 C11H13+ 5 145.1012 -3.27 + 146.9819 C2H5NaO4P+ 5 146.9818 0.62 + 147.9849 CH3NNaO6+ 2 147.9853 -2.29 + 148.9844 C5H2NaO4+ 6 148.9845 -0.99 + 149.1287 C2H23NaO3P+ 5 149.1277 6.82 + 149.3201 C9H41+ 6 149.3203 -1.25 + 151.1479 C11H19+ 6 151.1481 -1.57 + 156.0933 C12H12+ 6 156.0934 -0.53 + 157.0997 C6H17NNaP+ 6 157.0991 3.71 + 158.1044 C3H20NaO3P+ 5 158.1042 0.78 + 159.1172 C8H18NP+ 6 159.1171 0.52 + 161.095 C5H17NNaOP+ 6 161.094 6.37 + 161.1332 C8H20NP+ 6 161.1328 2.34 + 163.0145 C10H4NaO+ 7 163.0154 -5.5 + 163.0621 C9H9NO2+ 6 163.0628 -4.4 + 166.0628 C5H13NO3P+ 8 166.0628 0.07 + 171.1157 C7H19NNaP+ 6 171.1147 5.55 + 175.148 C13H19+ 7 175.1481 -0.73 + 176.9924 C3H7NaO5P+ 7 176.9923 0.22 + 179.0039 C2H6NNaO7+ 6 179.0036 1.47 + 181.0246 C3H11NaO5P+ 8 181.0236 5.08 + 184.0731 C9H12O4+ 7 184.073 0.33 + 187.0042 C13HNO+ 8 187.0053 -5.81 + 187.1494 C10H22NP+ 9 187.1484 5.35 + 189.1289 C9H20NOP+ 10 189.1277 6.22 + 191.0395 C4H10NNaO6+ 3 191.04 -2.71 + 191.1808 C10H26NP+ 11 191.1797 5.73 + 197.129 C13H18Na+ 7 197.1301 -5.46 + 198.1186 C3H20NO8+ 8 198.1183 1.43 + 199.1472 C15H19+ 9 199.1481 -4.41 + 201.1629 C15H21+ 9 201.1638 -4.31 + 203.1458 C5H24NaO6+ 8 203.1465 -3.33 + 203.1803 C11H26NP+ 9 203.1797 2.73 + 206.0543 C9H11NaO4+ 7 206.055 -3.11 + 207.0331 C12H9NaP+ 8 207.0334 -1.63 + 207.069 C14H9NO+ 6 207.0679 5.28 + 215.1772 C10H27NNaP+ 8 215.1773 -0.49 + 219.1731 C9H27NNaOP+ 9 219.1722 3.79 + 221.2227 C7H35NaO3P+ 10 221.2216 4.89 + 223.0276 C12H9NaOP+ 8 223.0283 -3.44 + 227.1376 C7H25NaO4P+ 7 227.1383 -3.08 + 235.0377 C9H11NNaO3P+ 11 235.0369 3.43 + 237.0794 C15H11NO2+ 9 237.0784 3.92 + 238.0822 C6H18NNaO5P+ 10 238.0815 3.15 + 239.2387 C12H34NOP+ 10 239.2373 6.05 + 241.1937 C12H29NNaP+ 11 241.193 3.04 + 257.2481 C12H36NO2P+ 11 257.2478 1.09 + 259.2074 C14H30NOP+ 10 259.206 5.57 + 267.0015 C10H5NO8+ 12 267.001 1.83 + 269.2247 C14H33NNaP+ 11 269.2243 1.51 + 270.228 C12H32NO5+ 13 270.2275 1.86 + 273.1805 C9H31NaO5P+ 10 273.1801 1.26 + 279.2312 C18H31O2+ 12 279.2319 -2.32 + 281.051 C10H12NNaO7+ 12 281.0506 1.34 + 287.2423 C13H35O6+ 10 287.2428 -1.89 + 311.0997 C14H17NO7+ 11 311.1 -0.85 + 311.1471 C10H27NNaO6P+ 12 311.1468 0.81 + 311.2551 C17H36NaO3+ 14 311.2557 -1.94 + 312.0971 C12H20NNaO5P+ 14 312.0971 -0.22 + 313.2745 C15H40NO3P+ 15 313.274 1.46 + 314.2765 C10H44NaO6P+ 13 314.2768 -0.83 + 315.4603 C7H67NNaO6P+ 13 315.4598 1.48 + 325.2534 C19H36NOP+ 13 325.2529 1.44 + 331.2803 C10H45NaO7P+ 10 331.2795 2.26 + 341.0239 C20H8NO3P+ 15 341.0236 0.71 + 342.0154 C20H6O6+ 14 342.0159 -1.49 + 343.2611 C17H39NNaO2P+ 14 343.2611 0.15 + 355.0681 C18H13NO7+ 14 355.0687 -1.53 + 356.0715 C25H10NO2+ 13 356.0706 2.45 + 367.2831 C16H43NNaO4P+ 10 367.2822 2.46 + 415.2243 C26H32NaO3+ 18 415.2244 -0.11 + 419.2577 C28H35O3+ 18 419.2581 -0.93 + 431.0297 C21H13NaO7P+ 14 431.0291 1.26 + 441.2381 C21H39NaO6P+ 21 441.2376 1.02 + 442.2476 C28H35NaO3+ 18 442.2478 -0.57 + 463.1733 C21H31NNaO7P+ 15 463.173 0.56 + 463.2229 C23H37NaO6P+ 21 463.222 1.85 + 464.229 C23H38NaO6P+ 19 464.2298 -1.72 + 477.2446 C36H31N+ 21 477.2451 -0.97 + 478.3326 C30H48NaOP+ 22 478.3335 -1.95 + 489.2376 C25H39NaO6P+ 21 489.2376 -0.09 + 490.2392 C32H36NaOP+ 20 490.2396 -0.82 + 490.3992 C29H55NaO4+ 13 490.3993 -0.02 + 500.3089 C33H43NOP+ 17 500.3077 2.45 + 526.3286 C32H46O6+ 18 526.3289 -0.6 + 527.3287 C33H47NNaOP+ 19 527.3287 -0.04 + 548.3205 C38H45OP+ 22 548.3203 0.51 + 565.4581 C36H62NaO3+ 24 565.4591 -1.88 + 599.5037 C40H66NNaO+ 18 599.5037 0.02 + 600.5085 C37H69NaO4+ 19 600.5088 -0.46 + 621.4864 C35H69NNaO4P+ 20 621.4856 1.28 + 622.4901 C32H72NaO7P+ 19 622.4908 -1.03 + 623.5313 C42H72OP+ 26 623.5315 -0.38 + 696.9885 C44H4NNaO8+ 4 696.9829 7.96 + 745.4779 C41H71NaO8P+ 7 745.4779 0.03 + 746.4787 C42H69NO8P+ 9 746.4755 4.3 + 804.5526 C44H80NNaO8P+ 1 804.5514 1.54 +PK$NUM_PEAK: 137 +PK$PEAK: m/z int. rel.int. + 71.085 2856.3 51 + 79.0547 2132.8 38 + 81.0699 3368.7 60 + 83.0854 1972.4 35 + 86.0967 26100.8 467 + 87.1021 358.4 6 + 91.0542 2166 38 + 93.0697 1696.7 30 + 95.085 3423.7 61 + 97.0645 87.3 1 + 97.1003 692.7 12 + 105.0693 1397.7 25 + 106.0722 119 2 + 107.0502 121.4 2 + 107.0849 1035 18 + 109.1018 1585.9 28 + 111.1176 487.3 8 + 117.0702 482 8 + 118.9974 75.7 1 + 119.0857 1163.7 20 + 119.3822 60.5 1 + 120.0903 76.3 1 + 121.0655 88.9 1 + 121.1009 562.8 10 + 122.1024 88.4 1 + 123.1163 1106 19 + 124.9989 556.5 9 + 127.1085 267.6 4 + 129.0497 61.7 1 + 129.067 106.6 1 + 131.0367 113.5 2 + 131.0844 903.9 16 + 133.0506 146.1 2 + 133.1014 1327.2 23 + 135.1168 498.1 8 + 137.096 216 3 + 137.1336 354.9 6 + 139.1111 134.2 2 + 139.1461 193.4 3 + 143.0857 135.3 2 + 145.1007 80.3 1 + 146.9819 55761.9 999 + 147.9849 426 7 + 148.9844 83.6 1 + 149.1287 118.9 2 + 149.3201 77 1 + 151.1479 160.5 2 + 156.0933 103 1 + 157.0997 407.5 7 + 158.1044 92.8 1 + 159.1172 563.5 10 + 161.095 113 2 + 161.1332 387.8 6 + 163.0145 237.1 4 + 163.0621 375.7 6 + 166.0628 92.3 1 + 171.1157 542.1 9 + 175.148 144.8 2 + 176.9924 239.2 4 + 179.0039 59 1 + 181.0246 494.7 8 + 184.0731 373.5 6 + 187.0042 149.4 2 + 187.1494 205.7 3 + 189.1289 72.3 1 + 191.0395 165.9 2 + 191.1808 139.5 2 + 197.129 74.7 1 + 198.1186 81.5 1 + 199.1472 110 1 + 201.1629 65.8 1 + 203.1458 78.2 1 + 203.1803 1505.5 26 + 206.0543 214.5 3 + 207.0331 335.4 6 + 207.069 1084.2 19 + 215.1772 74.4 1 + 219.1731 85 1 + 221.2227 146.1 2 + 223.0276 70.7 1 + 227.1376 102.7 1 + 235.0377 67 1 + 237.0794 13326.5 238 + 238.0822 1134.5 20 + 239.2387 824.7 14 + 241.1937 240.2 4 + 257.2481 98.2 1 + 259.2074 111.2 1 + 267.0015 253 4 + 269.2247 149.9 2 + 270.228 471.3 8 + 273.1805 62.3 1 + 279.2312 85.7 1 + 281.051 350.3 6 + 287.2423 163.2 2 + 311.0997 657.2 11 + 311.1471 99.3 1 + 311.2551 86 1 + 312.0971 387 6 + 313.2745 9897.4 177 + 314.2765 485 8 + 315.4603 72 1 + 325.2534 63.5 1 + 331.2803 87.5 1 + 341.0239 74 1 + 342.0154 170.6 3 + 343.2611 84.1 1 + 355.0681 189.7 3 + 356.0715 90.4 1 + 367.2831 825.8 14 + 415.2243 378 6 + 419.2577 210.3 3 + 431.0297 73.7 1 + 441.2381 2181.2 39 + 442.2476 88.2 1 + 463.1733 98 1 + 463.2229 79.2 1 + 464.229 114.6 2 + 477.2446 87.8 1 + 478.3326 688.7 12 + 489.2376 2732.1 48 + 490.2392 263.2 4 + 490.3992 120.4 2 + 500.3089 102 1 + 526.3286 569 10 + 527.3287 177.2 3 + 548.3205 111.5 1 + 565.4581 77 1 + 599.5037 5105.6 91 + 600.5085 669 11 + 621.4864 42326.3 758 + 622.4901 7020.5 125 + 623.5313 77 1 + 696.9885 58.9 1 + 745.4779 2611.1 46 + 746.4787 381.7 6 + 804.5526 575.6 10 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107717_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107717_9EE2.txt new file mode 100644 index 00000000000..3f75f1869fc --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107717_9EE2.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107717_9EE2 +RECORD_TITLE: 1-hexadecanoyl-2--(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1077 +CH$NAME: 1-hexadecanoyl-2--(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine +CH$NAME: PC(16:0/20:4(5Z,8Z,11Z,14Z)) +CH$NAME: [(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C44H80NO8P +CH$EXACT_MASS: 781.5622 +CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC +CH$IUPAC: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,29,31,42H,6-13,15,17-19,22,24,26-28,30,32-41H2,1-5H3/b16-14-,21-20-,25-23-,31-29-/t42-/m1/s1 +CH$LINK: CHEBI 73003 +CH$LINK: LIPIDMAPS LMGP01010007 +CH$LINK: PUBCHEM CID:10747814 +CH$LINK: INCHIKEY IIZPXYDJLKNOIY-JXPKJXOSSA-N +CH$LINK: CHEMSPIDER 8923140 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1595 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.242 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 782.5731 +MS$FOCUSED_ION: PRECURSOR_M/Z 804.5514 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1805032 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0udi-0000000090-adc06fdd46f2b1dffe24 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0724 C4H9N+ 1 71.073 -8.36 + 86.0972 C5H12N+ 1 86.0964 8.73 + 146.9816 C2H5NaO4P+ 5 146.9818 -1.33 + 237.0797 C14H15NaP+ 8 237.0804 -2.77 + 238.0811 C10H15NaO5+ 13 238.0812 -0.38 + 311.0995 C14H17NO7+ 11 311.1 -1.33 + 385.1173 C19H23NaO5P+ 13 385.1175 -0.59 + 548.3105 C32H45NaO6+ 19 548.3108 -0.63 + 599.5029 C39H67O4+ 20 599.5034 -0.74 + 600.5111 C39H68O4+ 19 600.5112 -0.26 + 621.4867 C41H65O4+ 20 621.4877 -1.66 + 622.4892 C32H72NaO7P+ 20 622.4908 -2.57 + 745.4798 C43H70O8P+ 7 745.4803 -0.67 + 746.4829 C41H72NaO8P+ 8 746.4857 -3.77 + 804.5538 C44H80NNaO8P+ 1 804.5514 3 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 71.0724 270.1 1 + 86.0972 1987.4 8 + 146.9816 2491.3 10 + 237.0797 10746.2 44 + 238.0811 1103.2 4 + 311.0995 793 3 + 385.1173 316.9 1 + 548.3105 419.9 1 + 599.5029 782 3 + 600.5111 265.4 1 + 621.4867 12253.9 50 + 622.4892 1312.5 5 + 745.4798 19847.3 81 + 746.4829 2670.7 11 + 804.5538 242272 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107717_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107717_CC60.txt new file mode 100644 index 00000000000..885733f3022 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107717_CC60.txt @@ -0,0 +1,124 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107717_CC60 +RECORD_TITLE: 1-hexadecanoyl-2--(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1077 +CH$NAME: 1-hexadecanoyl-2--(5Z,8Z,11Z,14Z-eicosatetraenoyl)-sn-glycero-3-phosphocholine +CH$NAME: PC(16:0/20:4(5Z,8Z,11Z,14Z)) +CH$NAME: [(2R)-3-hexadecanoyloxy-2-[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C44H80NO8P +CH$EXACT_MASS: 781.5622 +CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC +CH$IUPAC: InChI=1S/C44H80NO8P/c1-6-8-10-12-14-16-18-20-21-22-23-25-27-29-31-33-35-37-44(47)53-42(41-52-54(48,49)51-39-38-45(3,4)5)40-50-43(46)36-34-32-30-28-26-24-19-17-15-13-11-9-7-2/h14,16,20-21,23,25,29,31,42H,6-13,15,17-19,22,24,26-28,30,32-41H2,1-5H3/b16-14-,21-20-,25-23-,31-29-/t42-/m1/s1 +CH$LINK: CHEBI 73003 +CH$LINK: LIPIDMAPS LMGP01010007 +CH$LINK: PUBCHEM CID:10747814 +CH$LINK: INCHIKEY IIZPXYDJLKNOIY-JXPKJXOSSA-N +CH$LINK: CHEMSPIDER 8923140 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1692 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.241 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 782.5736 +MS$FOCUSED_ION: PRECURSOR_M/Z 804.5514 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1715430 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0udi-0010003490-52b52de0a91a0322e875 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0546 C2H10NP+ 2 79.0545 0.26 + 81.0696 C6H9+ 3 81.0699 -3.81 + 86.0965 C5H12N+ 1 86.0964 1.06 + 95.0835 CH15NNaP+ 5 95.0834 1.21 + 117.0689 C9H9+ 5 117.0699 -8.13 + 121.1022 C5H16NP+ 3 121.1015 5.87 + 123.1153 C3H19NNaP+ 5 123.1147 4.56 + 146.9814 C2H5NaO4P+ 5 146.9818 -2.32 + 171.1161 C13H15+ 7 171.1168 -4.14 + 184.0742 C5H15NO4P+ 7 184.0733 5.01 + 237.0795 C14H15NaP+ 9 237.0804 -3.45 + 238.0808 C10H15NaO5+ 13 238.0812 -1.66 + 239.237 C16H31O+ 9 239.2369 0.3 + 281.0494 C18H11NaP+ 10 281.0491 1.05 + 311.0991 C22H16P+ 13 311.0984 2.11 + 312.1006 C14H19NO5P+ 14 312.0995 3.52 + 313.2735 C19H37O3+ 14 313.2737 -0.8 + 314.2747 C11H40NO8+ 12 314.2748 -0.38 + 355.0699 C17H17NaO5P+ 11 355.0706 -1.96 + 356.0705 C25H10NO2+ 14 356.0706 -0.35 + 371.0998 C19H17NO7+ 14 371.1 -0.5 + 372.1015 C26H14NO2+ 14 372.1019 -1.13 + 415.2259 C28H31O3+ 18 415.2268 -2.07 + 441.2392 C28H34NaO3+ 18 441.24 -1.92 + 478.3293 C24H49NO6P+ 17 478.3292 0.12 + 489.2375 C25H39NaO6P+ 21 489.2376 -0.33 + 500.315 C33H42NO3+ 20 500.3159 -1.9 + 533.4507 C25H67NaO7P+ 17 533.4517 -1.89 + 548.3079 C37H43NOP+ 18 548.3077 0.36 + 549.3169 C37H44NOP+ 18 549.3155 2.56 + 599.5055 C42H65NO+ 19 599.5061 -0.95 + 600.5122 C35H71NO4P+ 19 600.5115 1.13 + 621.4871 C41H65O4+ 20 621.4877 -0.98 + 622.4888 C41H67O2P+ 20 622.4873 2.44 + 745.4798 C43H70O8P+ 7 745.4803 -0.61 + 746.4831 C41H72NaO8P+ 8 746.4857 -3.54 + 747.4854 C42H70NO8P+ 8 747.4834 2.74 + 804.5542 C44H80NNaO8P+ 1 804.5514 3.57 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 79.0546 289.2 2 + 81.0696 217.1 1 + 86.0965 14098.2 98 + 95.0835 177.9 1 + 117.0689 155.4 1 + 121.1022 523.1 3 + 123.1153 292.9 2 + 146.9814 12746.3 88 + 171.1161 149.4 1 + 184.0742 211.8 1 + 237.0795 19022.4 132 + 238.0808 2233.4 15 + 239.237 225 1 + 281.0494 318.9 2 + 311.0991 941.2 6 + 312.1006 191.5 1 + 313.2735 1479.9 10 + 314.2747 144.4 1 + 355.0699 265 1 + 356.0705 149.1 1 + 371.0998 159.2 1 + 372.1015 179.8 1 + 415.2259 200.6 1 + 441.2392 584 4 + 478.3293 749.5 5 + 489.2375 884 6 + 500.315 265 1 + 533.4507 152.8 1 + 548.3079 332.1 2 + 549.3169 188.2 1 + 599.5055 4279.2 29 + 600.5122 344 2 + 621.4871 50790.7 354 + 622.4888 6796.7 47 + 745.4798 62083.4 432 + 746.4831 9627.4 67 + 747.4854 238 1 + 804.5542 143276.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107806_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107806_EF88.txt new file mode 100644 index 00000000000..fdb4fd58c57 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107806_EF88.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107806_EF88 +RECORD_TITLE: 1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1078 +CH$NAME: 1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine +CH$NAME: 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C42H82NO8P +CH$EXACT_MASS: 759.5778 +CH$SMILES: [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O +CH$IUPAC: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 +CH$LINK: CAS 59491-62-2 +CH$LINK: CHEBI 74667 +CH$LINK: LIPIDMAPS LMGP01010884 +CH$LINK: PUBCHEM CID:24778933 +CH$LINK: INCHIKEY RRVPPYNAZJRZFR-VYOBOKEXSA-N +CH$LINK: CHEMSPIDER 24766764 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1655 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.211 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 760.5871 +MS$FOCUSED_ION: PRECURSOR_M/Z 760.5851 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1632661 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0900000100-56ffa0a772cef6d0045d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0733 C4H9N+ 1 71.073 4.36 + 86.0969 C5H12N+ 1 86.0964 5.33 + 98.9846 H4O4P+ 2 98.9842 4.74 + 104.1078 C5H14NO+ 1 104.107 7.93 + 124.9998 C2H6O4P+ 3 124.9998 -0.21 + 166.0622 C9H10O3+ 4 166.0624 -1.73 + 184.0738 C5H15NO4P+ 4 184.0733 2.69 + 185.0768 C2H18O7P+ 4 185.0785 -9.23 + 267.0005 C10H5NO8+ 4 267.001 -1.82 + 355.0695 C18H13NO7+ 6 355.0687 2.26 + 356.0679 C22H12O5+ 9 356.0679 -0.02 + 371.1 C19H17NO7+ 8 371.1 0.13 + 478.3275 C28H46O6+ 9 478.3289 -2.83 + 522.3556 C26H53NO7P+ 9 522.3554 0.26 + 577.5195 C33H72NO4P+ 8 577.5193 0.27 + 760.5868 C42H83NO8P+ 1 760.5851 2.19 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 71.0733 835.2 3 + 86.0969 6235.3 22 + 98.9846 627 2 + 104.1078 1387.2 5 + 124.9998 3226.3 11 + 166.0622 487.4 1 + 184.0738 273001 999 + 185.0768 4994.1 18 + 267.0005 326 1 + 355.0695 1077.4 3 + 356.0679 534.8 1 + 371.1 372.6 1 + 478.3275 422 1 + 522.3556 875.1 3 + 577.5195 348 1 + 760.5868 59670.1 218 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107806_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107806_F638.txt new file mode 100644 index 00000000000..260db64b358 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107806_F638.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107806_F638 +RECORD_TITLE: 1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1078 +CH$NAME: 1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine +CH$NAME: 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C42H82NO8P +CH$EXACT_MASS: 759.5778 +CH$SMILES: [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O +CH$IUPAC: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 +CH$LINK: CAS 59491-62-2 +CH$LINK: CHEBI 74667 +CH$LINK: LIPIDMAPS LMGP01010884 +CH$LINK: PUBCHEM CID:24778933 +CH$LINK: INCHIKEY RRVPPYNAZJRZFR-VYOBOKEXSA-N +CH$LINK: CHEMSPIDER 24766764 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1619 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.212 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 760.5871 +MS$FOCUSED_ION: PRECURSOR_M/Z 760.5851 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1792925 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03e9-0500000900-333c8ad4e42f6f6a5b01 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 86.0963 C5H12N+ 1 86.0964 -1.07 + 98.9833 H4O4P+ 1 98.9842 -8.95 + 104.1068 C5H14NO+ 2 104.107 -1.91 + 124.9993 C2H6O4P+ 2 124.9998 -4.12 + 184.0737 C5H15NO4P+ 4 184.0733 2.25 + 185.0764 C2H18O7P+ 3 185.0785 -11.32 + 243.9648 C7H3NO7P+ 3 243.9642 2.57 + 478.3269 C28H46O6+ 9 478.3289 -4.11 + 522.3544 C30H50O7+ 8 522.3551 -1.36 + 760.5878 C42H83NO8P+ 1 760.5851 3.55 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 86.0963 3130 15 + 98.9833 262.1 1 + 104.1068 334.5 1 + 124.9993 844 4 + 184.0737 112315.5 541 + 185.0764 1803.8 8 + 243.9648 221.3 1 + 478.3269 250 1 + 522.3544 270.3 1 + 760.5878 207221.3 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107806_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107806_FB57.txt new file mode 100644 index 00000000000..27fd9ed1704 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107806_FB57.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107806_FB57 +RECORD_TITLE: 1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1078 +CH$NAME: 1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine +CH$NAME: 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C42H82NO8P +CH$EXACT_MASS: 759.5778 +CH$SMILES: [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O +CH$IUPAC: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 +CH$LINK: CAS 59491-62-2 +CH$LINK: CHEBI 74667 +CH$LINK: LIPIDMAPS LMGP01010884 +CH$LINK: PUBCHEM CID:24778933 +CH$LINK: INCHIKEY RRVPPYNAZJRZFR-VYOBOKEXSA-N +CH$LINK: CHEMSPIDER 24766764 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1620 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.209 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 760.5874 +MS$FOCUSED_ION: PRECURSOR_M/Z 760.5851 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1818216 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-1900000000-ecda35de6d8917b19754 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0736 C4H9N+ 1 71.073 9.4 + 80.9731 H2O3P+ 1 80.9736 -5.88 + 86.0967 C5H12N+ 1 86.0964 3.17 + 98.9835 H4O4P+ 1 98.9842 -6.57 + 104.1074 C5H14NO+ 1 104.107 3.74 + 124.9995 C2H6O4P+ 3 124.9998 -2.26 + 166.0621 C9H10O3+ 4 166.0624 -2.16 + 184.0735 C5H15NO4P+ 4 184.0733 0.94 + 185.0763 C2H18O7P+ 3 185.0785 -11.91 + 522.3575 C33H48NO4+ 9 522.3578 -0.46 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 71.0736 1576.1 4 + 80.9731 608 1 + 86.0967 40561.7 117 + 98.9835 2220.3 6 + 104.1074 2883.1 8 + 124.9995 15092.9 43 + 166.0621 1993.8 5 + 184.0735 343442.7 999 + 185.0763 5911.9 17 + 522.3575 355 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107817_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107817_2347.txt new file mode 100644 index 00000000000..7f8dbbf59ec --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107817_2347.txt @@ -0,0 +1,187 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107817_2347 +RECORD_TITLE: 1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1078 +CH$NAME: 1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine +CH$NAME: 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C42H82NO8P +CH$EXACT_MASS: 759.5778 +CH$SMILES: [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O +CH$IUPAC: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 +CH$LINK: CAS 59491-62-2 +CH$LINK: CHEBI 74667 +CH$LINK: LIPIDMAPS LMGP01010884 +CH$LINK: PUBCHEM CID:24778933 +CH$LINK: INCHIKEY RRVPPYNAZJRZFR-VYOBOKEXSA-N +CH$LINK: CHEMSPIDER 24766764 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1019 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.243 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 760.5878 +MS$FOCUSED_ION: PRECURSOR_M/Z 782.567 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 231962 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-5900030000-7e7215bf7452cd72f75f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0481 C4H7O+ 3 71.0491 -14.47 + 71.0853 C5H11+ 2 71.0855 -3.26 + 72.0921 C3H13Na+ 3 72.0909 16.1 + 79.0542 C6H7+ 2 79.0542 0.22 + 81.0688 C6H9+ 4 81.0699 -12.83 + 83.0497 CH10NOP+ 2 83.0495 3.06 + 83.0853 C6H11+ 3 83.0855 -2.73 + 84.0898 C4H13Na+ 2 84.0909 -13.25 + 85.0637 C5H9O+ 3 85.0648 -13.18 + 86.0966 C5H12N+ 1 86.0964 2.2 + 87.1004 C2H15O3+ 3 87.1016 -13.33 + 88.1971 CH29OP+ 1 88.1951 23.31 + 91.054 C7H7+ 5 91.0542 -2.38 + 93.0679 CH13NNaP+ 5 93.0678 1.21 + 93.1159 C4H15NO+ 1 93.1148 11.49 + 95.0851 C7H11+ 5 95.0855 -4.38 + 97.0637 H13NNaOP+ 4 97.0627 9.89 + 97.1003 C7H13+ 5 97.1012 -9.42 + 107.0832 CH16O3P+ 5 107.0832 0.52 + 109.1011 C8H13+ 5 109.1012 -1.02 + 111.0783 CH15NNaOP+ 5 111.0783 0.01 + 111.1167 C8H15+ 5 111.1168 -1.41 + 121.1009 C9H13+ 5 121.1012 -2.69 + 122.105 H20NaO3P+ 5 122.1042 6.15 + 123.1184 C5H18NP+ 3 123.1171 10.51 + 124.1205 H22NaO3P+ 5 124.1199 5.26 + 125.0011 C3H5NNaOP+ 5 125.0001 7.99 + 135.1162 C10H15+ 5 135.1168 -4.88 + 137.1313 C4H21NNaP+ 5 137.1304 6.8 + 139.1502 CH24NaO5+ 3 139.1516 -10.28 + 146.9815 C2H5NaO4P+ 5 146.9818 -2.09 + 148.3013 C8H38N+ 1 148.2999 9.85 + 148.9857 CH5NNaO4P+ 6 148.9848 5.57 + 149.1323 C11H17+ 6 149.1325 -1.49 + 151.1485 C7H22NP+ 6 151.1484 0.52 + 151.3434 C5H45NO2+ 4 151.3445 -6.92 + 155.1398 C8H20NaO+ 7 155.1406 -5.1 + 163.1514 C3H24NaO5+ 6 163.1516 -1.36 + 165.1595 C3H27NaO3P+ 5 165.159 3.2 + 166.1659 C4H24NO5+ 7 166.1649 5.76 + 169.1574 C5H25NNaOP+ 6 169.1566 4.93 + 170.5442 C3H73NOP+ 5 170.5424 10.35 + 179.1773 C7H27NNaP+ 6 179.1773 -0.11 + 184.0747 C12H10NO+ 8 184.0757 -5.25 + 195.1783 H31NNaO6P+ 8 195.1781 1.03 + 239.2396 C7H36NaO6+ 11 239.2404 -3.27 + 240.245 C12H35NOP+ 11 240.2451 -0.34 + 247.2381 C9H37NaO3P+ 11 247.2373 3.51 + 265.2536 C14H36NOP+ 11 265.2529 2.64 + 307.2623 C20H35O2+ 13 307.2632 -2.79 + 398.2747 C18H40NO8+ 16 398.2748 -0.47 + 419.2532 C19H41NaO6P+ 18 419.2533 -0.33 + 420.1049 C21H19NNaO7+ 18 420.1054 -1.22 + 441.2366 C22H35NO8+ 18 441.2357 2.09 + 442.479 C16H70NNaO7P+ 14 442.4782 1.82 + 445.2772 C21H42NaO8+ 19 445.2772 0.07 + 467.2488 C22H38NNaO8+ 18 467.249 -0.41 + 478.3296 C24H49NO6P+ 17 478.3292 0.75 + 504.3436 C30H48O6+ 18 504.3445 -1.95 + 526.3268 C26H50NNaO6P+ 19 526.3268 -0.01 + 537.5503 C34H75NaP+ 22 537.5499 0.88 + 577.5207 C40H67NO+ 19 577.5217 -1.83 + 578.5304 C40H68NO+ 18 578.5295 1.55 + 580.2688 C36H38NO6+ 19 580.2694 -1 + 599.502 C33H71NNaO4P+ 20 599.5013 1.24 + 600.5047 C30H74NaO7P+ 19 600.5064 -2.83 + 601.1756 C35H31NaO6P+ 20 601.175 0.89 + 723.4958 C41H72O8P+ 7 723.4959 -0.19 + 782.567 C42H82NNaO8P+ 1 782.567 0.02 +PK$NUM_PEAK: 69 +PK$PEAK: m/z int. rel.int. + 71.0481 53 2 + 71.0853 982.3 42 + 72.0921 119 5 + 79.0542 53.8 2 + 81.0688 1706.8 73 + 83.0497 78.3 3 + 83.0853 1501.2 64 + 84.0898 108.2 4 + 85.0637 90 3 + 86.0966 8762.3 379 + 87.1004 59 2 + 88.1971 65 2 + 91.054 131.1 5 + 93.0679 161.8 7 + 93.1159 108.6 4 + 95.0851 1234.5 53 + 97.0637 92.2 3 + 97.1003 681.2 29 + 107.0832 259.6 11 + 109.1011 1465.9 63 + 111.0783 99.3 4 + 111.1167 131.4 5 + 121.1009 566.4 24 + 122.105 80 3 + 123.1184 307.5 13 + 124.1205 63.5 2 + 125.0011 55.4 2 + 135.1162 487.5 21 + 137.1313 27.9 1 + 139.1502 47.4 2 + 146.9815 23079.6 999 + 148.3013 54.9 2 + 148.9857 148.5 6 + 149.1323 472.6 20 + 151.1485 293.8 12 + 151.3434 36.1 1 + 155.1398 99.5 4 + 163.1514 98 4 + 165.1595 101.1 4 + 166.1659 102.7 4 + 169.1574 40.2 1 + 170.5442 28.9 1 + 179.1773 56.3 2 + 184.0747 70.7 3 + 195.1783 50.2 2 + 239.2396 213.1 9 + 240.245 49.8 2 + 247.2381 140.3 6 + 265.2536 569.2 24 + 307.2623 169.7 7 + 398.2747 88.7 3 + 419.2532 73.8 3 + 420.1049 86.3 3 + 441.2366 830.4 35 + 442.479 34 1 + 445.2772 41.1 1 + 467.2488 147.2 6 + 478.3296 120.2 5 + 504.3436 41.8 1 + 526.3268 81 3 + 537.5503 47.4 2 + 577.5207 4952 214 + 578.5304 551.4 23 + 580.2688 32.5 1 + 599.502 4925.4 213 + 600.5047 681.3 29 + 601.1756 43 1 + 723.4958 324.1 14 + 782.567 47 2 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107817_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107817_9EE2.txt new file mode 100644 index 00000000000..43d1f8265f7 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107817_9EE2.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107817_9EE2 +RECORD_TITLE: 1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1078 +CH$NAME: 1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine +CH$NAME: 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C42H82NO8P +CH$EXACT_MASS: 759.5778 +CH$SMILES: [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O +CH$IUPAC: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 +CH$LINK: CAS 59491-62-2 +CH$LINK: CHEBI 74667 +CH$LINK: LIPIDMAPS LMGP01010884 +CH$LINK: PUBCHEM CID:24778933 +CH$LINK: INCHIKEY RRVPPYNAZJRZFR-VYOBOKEXSA-N +CH$LINK: CHEMSPIDER 24766764 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 83-938 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.246 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 760.5873 +MS$FOCUSED_ION: PRECURSOR_M/Z 782.567 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 497959 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0000000900-e538e943ee376a095d3c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0846 C6H11+ 4 83.0855 -11.74 + 86.096 C5H12N+ 2 86.0964 -5.16 + 95.0854 C7H11+ 5 95.0855 -1.15 + 120.1008 C5H14NO2+ 3 120.1019 -9.1 + 135.1137 C8H16Na+ 5 135.1144 -5.58 + 146.9814 C2H5NaO4P+ 5 146.9818 -2.46 + 149.134 C7H20NP+ 4 149.1328 8.33 + 151.1474 C11H19+ 5 151.1481 -4.99 + 163.0134 C3H9NaO4P+ 5 163.0131 1.9 + 184.0725 C9H12O4+ 8 184.073 -3.01 + 419.2131 C27H32O2P+ 15 419.2134 -0.82 + 442.2427 C30H35OP+ 19 442.242 1.66 + 467.249 C22H38NNaO8+ 17 467.249 -0.01 + 577.518 C31H73NNaO4P+ 20 577.5169 1.77 + 599.5015 C33H71NNaO4P+ 19 599.5013 0.37 + 600.5124 C35H71NO4P+ 18 600.5115 1.51 + 723.494 C39H73NaO8P+ 7 723.4935 0.72 + 724.4973 C39H74NaO8P+ 8 724.5014 -5.6 + 725.4979 C40H72NO8P+ 8 725.499 -1.58 + 782.5686 C42H82NNaO8P+ 1 782.567 1.97 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 83.0846 214.2 2 + 86.096 571.8 7 + 95.0854 88.2 1 + 120.1008 83.6 1 + 135.1137 170.2 2 + 146.9814 1858.5 24 + 149.134 154 2 + 151.1474 87.3 1 + 163.0134 107.5 1 + 184.0725 117.2 1 + 419.2131 110.1 1 + 442.2427 93.9 1 + 467.249 141 1 + 577.518 483.8 6 + 599.5015 2199.6 28 + 600.5124 164.1 2 + 723.494 5442.2 71 + 724.4973 1288.1 16 + 725.4979 111 1 + 782.5686 75980.7 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107817_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107817_CC60.txt new file mode 100644 index 00000000000..a26378f825f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107817_CC60.txt @@ -0,0 +1,135 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107817_CC60 +RECORD_TITLE: 1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1078 +CH$NAME: 1-(9Z-octadecenoyl)-2-hexadecanoyl-sn-glycero-3-phosphocholine +CH$NAME: 1-Oleoyl-2-palmitoyl-sn-glycero-3-phosphocholine +CH$NAME: [(2R)-2-hexadecanoyloxy-3-[(Z)-octadec-9-enoyl]oxypropyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C42H82NO8P +CH$EXACT_MASS: 759.5778 +CH$SMILES: [C@](COP(=O)([O-])OCC[N+](C)(C)C)([H])(OC(CCCCCCCCCCCCCCC)=O)COC(CCCCCCC/C=C\CCCCCCCC)=O +CH$IUPAC: InChI=1S/C42H82NO8P/c1-6-8-10-12-14-16-18-20-21-23-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-22-19-17-15-13-11-9-7-2/h20-21,40H,6-19,22-39H2,1-5H3/b21-20-/t40-/m1/s1 +CH$LINK: CAS 59491-62-2 +CH$LINK: CHEBI 74667 +CH$LINK: LIPIDMAPS LMGP01010884 +CH$LINK: PUBCHEM CID:24778933 +CH$LINK: INCHIKEY RRVPPYNAZJRZFR-VYOBOKEXSA-N +CH$LINK: CHEMSPIDER 24766764 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1246 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.244 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 760.5869 +MS$FOCUSED_ION: PRECURSOR_M/Z 782.567 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 293644 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0100020900-fd036859ae8a25bf5516 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0722 C4H9N+ 2 71.073 -9.96 + 79.0519 C4H8Na+ 2 79.0518 0.43 + 85.1027 C2H16NP+ 2 85.1015 13.96 + 86.0963 C5H12N+ 1 86.0964 -1.98 + 87.0986 H16NaO3+ 1 87.0992 -5.94 + 93.0702 C3H12NP+ 2 93.0702 -0.15 + 95.0868 C3H14NP+ 2 95.0858 9.9 + 98.1142 H18O5+ 2 98.1149 -7.11 + 101.0957 C6H13O+ 4 101.0961 -3.83 + 107.0791 H13NO5+ 1 107.0788 2.29 + 109.1002 C8H13+ 5 109.1012 -9.01 + 135.1132 CH21NaO3P+ 5 135.1121 8.63 + 146.9819 C2H5NaO4P+ 5 146.9818 0.58 + 175.1161 C3H20NaO6+ 7 175.1152 5.02 + 177.1603 C11H22Na+ 7 177.1614 -6.21 + 184.0675 H18NaO7P+ 5 184.0682 -4.01 + 225.0553 C10H12NO3P+ 13 225.0549 1.54 + 265.2516 C18H33O+ 9 265.2526 -3.58 + 285.0244 C12H8NNaO6+ 10 285.0244 0.01 + 305.9501 C17NaO3P+ 5 305.9477 7.78 + 375.0954 C18H17NO8+ 16 375.0949 1.44 + 398.2297 C21H34O7+ 13 398.2299 -0.59 + 407.3091 C16H49NaO7P+ 14 407.3108 -4.12 + 441.2342 C30H34OP+ 18 441.2342 0.01 + 441.2827 C18H45NNaO7P+ 15 441.2826 0.3 + 467.2514 C24H37NO8+ 20 467.2514 0.1 + 467.9348 C24NNaO7P+ 4 467.9305 9.35 + 500.3067 C37H40O+ 16 500.3074 -1.37 + 501.2182 C36H30NaO+ 18 501.2189 -1.34 + 504.3398 C33H47NOP+ 17 504.339 1.61 + 537.4971 C30H67NO6+ 20 537.4963 1.45 + 565.0606 C36H15NaO4P+ 18 565.06 1.03 + 577.5188 C37H69O4+ 17 577.519 -0.4 + 578.5204 C28H76NaO7P+ 18 578.5221 -2.99 + 599.5014 C33H71NNaO4P+ 19 599.5013 0.23 + 600.5039 C39H69O2P+ 19 600.503 1.53 + 601.5131 C30H75NaO7P+ 19 601.5143 -1.96 + 605.1139 C38H22O6P+ 18 605.1149 -1.58 + 707.3413 C41H50NNaO8+ 6 707.3429 -2.18 + 723.4939 C39H73NaO8P+ 7 723.4935 0.56 + 724.4994 C39H74NaO8P+ 7 724.5014 -2.74 + 725.5631 C40H81NNaO6P+ 6 725.5694 -8.67 + 782.5679 C42H82NNaO8P+ 1 782.567 1.06 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 71.0722 203.5 7 + 79.0519 55.1 2 + 85.1027 172.6 6 + 86.0963 2157.4 80 + 87.0986 230.9 8 + 93.0702 159.5 5 + 95.0868 57 2 + 98.1142 44.4 1 + 101.0957 174.8 6 + 107.0791 106 3 + 109.1002 168.3 6 + 135.1132 74 2 + 146.9819 6425.9 240 + 175.1161 180.4 6 + 177.1603 32.2 1 + 184.0675 125.5 4 + 225.0553 159.1 5 + 265.2516 212.1 7 + 285.0244 82.5 3 + 305.9501 28.3 1 + 375.0954 36.3 1 + 398.2297 54.2 2 + 407.3091 71 2 + 441.2342 280.6 10 + 441.2827 60.6 2 + 467.2514 192.4 7 + 467.9348 47.9 1 + 500.3067 82.4 3 + 501.2182 71 2 + 504.3398 44.1 1 + 537.4971 46.1 1 + 565.0606 36 1 + 577.5188 2540.7 95 + 578.5204 279 10 + 599.5014 6767.4 253 + 600.5039 1284.3 48 + 601.5131 33.9 1 + 605.1139 32.8 1 + 707.3413 37.5 1 + 723.4939 9652.5 361 + 724.4994 2302.9 86 + 725.5631 33.1 1 + 782.5679 26667.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107906_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107906_EF88.txt new file mode 100644 index 00000000000..add496bc4cf --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107906_EF88.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107906_EF88 +RECORD_TITLE: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1079 +CH$NAME: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: 1,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C37H74NO8P +CH$EXACT_MASS: 691.5152 +CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1 +CH$LINK: CAS 923-61-5 +CH$LINK: CHEBI 73005 +CH$LINK: LIPIDMAPS LMGP02010037 +CH$LINK: PUBCHEM CID:445468 +CH$LINK: INCHIKEY SLKDGVPOSSLUAI-PGUFJCEWSA-N +CH$LINK: CHEMSPIDER 393103 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-722 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 692.5243 +MS$FOCUSED_ION: PRECURSOR_M/Z 692.5225 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 169650 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0udi-0000090000-f107a9d10199016a4888 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0853 C5H11+ 2 71.0855 -2.72 + 81.07 C6H9+ 2 81.0699 0.97 + 83.0872 C2H14NP+ 2 83.0858 16.06 + 85.1029 C2H16NP+ 2 85.1015 16.87 + 95.085 C7H11+ 3 95.0855 -5.17 + 97.1004 C7H13+ 3 97.1012 -8.42 + 109.1012 C8H13+ 3 109.1012 -0.14 + 123.1148 C2H20O3P+ 3 123.1145 2.58 + 137.1342 C6H20NP+ 2 137.1328 10.07 + 239.237 C16H31O+ 4 239.2369 0.39 + 240.2447 C16H32O+ 4 240.2448 -0.12 + 281.054 C12H11NO7+ 6 281.053 3.44 + 282.2809 C18H36NO+ 5 282.2791 6.41 + 282.5337 C8H75O5P+ 5 282.5347 -3.25 + 283.2781 C15H40O2P+ 5 283.276 7.36 + 297.279 C15H40NO2P+ 6 297.2791 -0.5 + 300.284 C8H45O8P+ 7 300.2847 -2.19 + 313.2738 C19H37O3+ 7 313.2737 0.34 + 313.5603 C19H71N+ 3 313.5581 6.87 + 314.2753 C11H40NO8+ 6 314.2748 1.39 + 344.9818 C22HO5+ 6 344.9818 -0.27 + 393.2441 C29H31N+ 8 393.2451 -2.48 + 436.2801 C25H40O6+ 9 436.2819 -4.29 + 454.2928 C21H45NO7P+ 7 454.2928 0.02 + 462.9533 C24H2NO8P+ 4 462.9513 4.51 + 551.5045 C31H70NO4P+ 7 551.5037 1.43 + 552.5071 C28H73O7P+ 8 552.5088 -3.22 + 604.3401 C33H51NO7P+ 6 604.3398 0.55 + 692.5247 C37H75NO8P+ 1 692.5225 3.15 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 71.0853 903 29 + 81.07 497.2 16 + 83.0872 155.2 5 + 85.1029 274 8 + 95.085 1233.3 40 + 97.1004 219.5 7 + 109.1012 326.5 10 + 123.1148 269 8 + 137.1342 115.3 3 + 239.237 1109.4 36 + 240.2447 83.1 2 + 281.054 125.9 4 + 282.2809 320.7 10 + 282.5337 32.5 1 + 283.2781 94.1 3 + 297.279 66.6 2 + 300.284 125.8 4 + 313.2738 345.4 11 + 313.5603 39 1 + 314.2753 228 7 + 344.9818 41.4 1 + 393.2441 52.7 1 + 436.2801 103.4 3 + 454.2928 113 3 + 462.9533 65.1 2 + 551.5045 30515.1 999 + 552.5071 4916.9 160 + 604.3401 68.6 2 + 692.5247 110.3 3 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107906_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107906_F638.txt new file mode 100644 index 00000000000..0ebde0929e2 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107906_F638.txt @@ -0,0 +1,101 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107906_F638 +RECORD_TITLE: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1079 +CH$NAME: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: 1,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C37H74NO8P +CH$EXACT_MASS: 691.5152 +CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1 +CH$LINK: CAS 923-61-5 +CH$LINK: CHEBI 73005 +CH$LINK: LIPIDMAPS LMGP02010037 +CH$LINK: PUBCHEM CID:445468 +CH$LINK: INCHIKEY SLKDGVPOSSLUAI-PGUFJCEWSA-N +CH$LINK: CHEMSPIDER 393103 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1181 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 692.5245 +MS$FOCUSED_ION: PRECURSOR_M/Z 692.5225 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 186887 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0udi-0000090000-23cc341ec8a7ac1eb95c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0842 C5H11+ 2 71.0855 -18.09 + 81.0707 C2H12NP+ 2 81.0702 6.45 + 83.0858 C2H14NP+ 2 83.0858 -0.02 + 85.1006 C6H13+ 2 85.1012 -6.55 + 95.086 C3H14NP+ 2 95.0858 1.99 + 97.1009 C7H13+ 3 97.1012 -2.69 + 103.0738 C5H11O2+ 2 103.0754 -15.42 + 109.1013 C8H13+ 3 109.1012 0.98 + 137.129 C3H22O3P+ 2 137.1301 -8.19 + 151.1463 C4H24O3P+ 3 151.1458 3.47 + 221.2239 C9H34O3P+ 4 221.224 -0.3 + 282.2802 C18H36NO+ 5 282.2791 3.58 + 300.2854 C8H45O8P+ 7 300.2847 2.46 + 313.2769 C22H35N+ 7 313.2764 1.49 + 436.2805 C25H40O6+ 8 436.2819 -3.38 + 437.2809 C25H42O4P+ 7 437.2815 -1.34 + 446.9735 C28H2NO4P+ 5 446.9716 4.37 + 454.2883 C28H41NO2P+ 9 454.2869 2.88 + 525.9649 C33H3O6P+ 7 525.9662 -2.43 + 527.9807 C33H5O6P+ 8 527.9818 -2.14 + 531.2854 C30H44O6P+ 11 531.287 -3 + 551.5047 C31H70NO4P+ 6 551.5037 1.85 + 552.5079 C28H73O7P+ 8 552.5088 -1.64 + 611.2115 C35H34NO7P+ 2 611.2067 7.79 + 675.3766 C37H58NO8P+ 1 675.3895 -19.08 + 692.5231 C37H75NO8P+ 1 692.5225 0.93 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 71.0842 101.5 2 + 81.0707 213.1 5 + 83.0858 259.7 7 + 85.1006 205.7 5 + 95.086 326.2 9 + 97.1009 291.9 8 + 103.0738 69.1 1 + 109.1013 126.2 3 + 137.129 66.9 1 + 151.1463 121.4 3 + 221.2239 201.6 5 + 282.2802 285.9 8 + 300.2854 187 5 + 313.2769 82.7 2 + 436.2805 36.7 1 + 437.2809 260.2 7 + 446.9735 56.9 1 + 454.2883 177.5 4 + 525.9649 137.7 3 + 527.9807 79.1 2 + 531.2854 44 1 + 551.5047 35550.1 999 + 552.5079 5724.3 160 + 611.2115 61.7 1 + 675.3766 102.9 2 + 692.5231 3087.7 86 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107906_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107906_FB57.txt new file mode 100644 index 00000000000..5ec6a144351 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107906_FB57.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107906_FB57 +RECORD_TITLE: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1079 +CH$NAME: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: 1,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C37H74NO8P +CH$EXACT_MASS: 691.5152 +CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1 +CH$LINK: CAS 923-61-5 +CH$LINK: CHEBI 73005 +CH$LINK: LIPIDMAPS LMGP02010037 +CH$LINK: PUBCHEM CID:445468 +CH$LINK: INCHIKEY SLKDGVPOSSLUAI-PGUFJCEWSA-N +CH$LINK: CHEMSPIDER 393103 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1358 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 692.5242 +MS$FOCUSED_ION: PRECURSOR_M/Z 692.5225 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 82791 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00ea-9210000000-d85033f16a44373fe683 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0858 CH14NP+ 2 71.0858 -0.14 + 81.0702 C2H12NP+ 2 81.0702 -0.23 + 83.0857 C2H14NP+ 2 83.0858 -1.24 + 85.1016 C2H16NP+ 2 85.1015 1.53 + 93.0705 C3H12NP+ 2 93.0702 2.99 + 95.0856 C7H11+ 2 95.0855 1.13 + 97.1014 C3H16NP+ 2 97.1015 -0.87 + 109.1012 C8H13+ 3 109.1012 -0.04 + 111.1171 C4H18NP+ 3 111.1171 -0.27 + 123.1165 C9H15+ 3 123.1168 -2.36 + 137.1317 C10H17+ 3 137.1325 -5.78 + 138.1338 C2H20NO5+ 1 138.1336 1.12 + 151.1495 C7H22NP+ 3 151.1484 6.75 + 165.1651 C8H24NP+ 3 165.1641 6.14 + 198.0497 C2H15O8P+ 5 198.0499 -1.03 + 221.2278 C12H32NP+ 6 221.2267 4.89 + 239.2351 C9H36O4P+ 4 239.2346 2.39 + 240.2406 C9H37O4P+ 4 240.2424 -7.5 + 265.249 C11H38O4P+ 4 265.2502 -4.44 + 279.1486 C15H21NO4+ 4 279.1465 7.53 + 282.279 C18H36NO+ 5 282.2791 -0.34 + 313.2717 C12H42O6P+ 6 313.2714 1.16 + 313.3148 C13H45O7+ 6 313.316 -3.83 + 314.2763 C11H40NO8+ 6 314.2748 4.5 + 315.1582 C19H23O4+ 5 315.1591 -2.78 + 449.295 C30H42OP+ 10 449.2968 -3.86 + 453.1847 C33H25O2+ 8 453.1849 -0.35 + 537.0699 C37H14O3P+ 7 537.0675 4.42 + 551.5043 C31H70NO4P+ 7 551.5037 1.13 + 552.3012 C33H45O5P+ 6 552.2999 2.34 + 552.5068 C28H73O7P+ 8 552.5088 -3.77 + 573.4322 C35H60NO3P+ 7 573.4305 2.94 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 71.0858 4570.9 999 + 81.0702 3094.7 676 + 83.0857 693.5 151 + 85.1016 1642.9 359 + 93.0705 182.3 39 + 95.0856 3562.1 778 + 97.1014 1053.7 230 + 109.1012 2379.1 519 + 111.1171 212.4 46 + 123.1165 911.6 199 + 137.1317 221 48 + 138.1338 56.4 12 + 151.1495 51.2 11 + 165.1651 45.1 9 + 198.0497 103.5 22 + 221.2278 161.5 35 + 239.2351 141.1 30 + 240.2406 180.3 39 + 265.249 34.3 7 + 279.1486 55.1 12 + 282.279 1610.4 351 + 313.2717 968.7 211 + 313.3148 56.2 12 + 314.2763 105 22 + 315.1582 62.8 13 + 449.295 116.6 25 + 453.1847 29 6 + 537.0699 48.6 10 + 551.5043 968.2 211 + 552.3012 96.2 21 + 552.5068 148.7 32 + 573.4322 56 12 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107918_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107918_2347.txt new file mode 100644 index 00000000000..a70158ebaa6 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107918_2347.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107918_2347 +RECORD_TITLE: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1079 +CH$NAME: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: 1,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C37H74NO8P +CH$EXACT_MASS: 691.5152 +CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1 +CH$LINK: CAS 923-61-5 +CH$LINK: CHEBI 73005 +CH$LINK: LIPIDMAPS LMGP02010037 +CH$LINK: PUBCHEM CID:445468 +CH$LINK: INCHIKEY SLKDGVPOSSLUAI-PGUFJCEWSA-N +CH$LINK: CHEMSPIDER 393103 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-715 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.210 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 692.5246 +MS$FOCUSED_ION: PRECURSOR_M/Z 714.5044 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 21701 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-3900010000-92bdbec917862ab5b06c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0859 CH14NP+ 2 71.0858 0.29 + 81.0697 C6H9+ 3 81.0699 -1.57 + 83.0851 C6H11+ 4 83.0855 -5.45 + 95.0876 C3H14NP+ 2 95.0858 18.34 + 109.1017 C4H16NP+ 3 109.1015 1.51 + 120.9662 H3NaO4P+ 3 120.9661 0.49 + 123.1156 C3H19NNaP+ 5 123.1147 7.3 + 124.121 H22NaO3P+ 5 124.1199 8.66 + 125.1332 C5H20NP+ 5 125.1328 3.36 + 151.1464 C5H23NNaP+ 6 151.146 2.49 + 152.002 C7H5O2P+ 2 152.0022 -1.11 + 164.0075 C6H5NaO4+ 6 164.008 -3.36 + 191.1009 C3H21NaO5P+ 7 191.1019 -4.97 + 221.2274 H39NaO8P+ 12 221.2275 -0.38 + 239.2363 C16H31O+ 8 239.2369 -2.82 + 278.2212 C16H31NaO2+ 11 278.2216 -1.49 + 415.2209 C20H33NO8+ 18 415.2201 2.04 + 433.238 C24H36NO4P+ 12 433.2376 0.78 + 505.1429 C35H21O4+ 13 505.1434 -0.98 + 551.5061 C31H70NO4P+ 16 551.5037 4.29 + 573.4746 C36H63NO4+ 18 573.4752 -1.02 + 573.5078 C28H73NNaO6P+ 18 573.5068 1.79 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 71.0859 205.6 106 + 81.0697 571.1 295 + 83.0851 340.2 176 + 95.0876 186.9 96 + 109.1017 324.5 168 + 120.9662 1928.2 999 + 123.1156 122.5 63 + 124.121 69.6 36 + 125.1332 30.7 15 + 151.1464 91.7 47 + 152.002 181.9 94 + 164.0075 988 511 + 191.1009 107.7 55 + 221.2274 196.4 101 + 239.2363 85.3 44 + 278.2212 83.3 43 + 415.2209 195.4 101 + 433.238 22 11 + 505.1429 69.7 36 + 551.5061 354.8 183 + 573.4746 109.3 56 + 573.5078 82.1 42 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107918_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107918_9EE2.txt new file mode 100644 index 00000000000..6d90409325d --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107918_9EE2.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107918_9EE2 +RECORD_TITLE: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1079 +CH$NAME: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: 1,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C37H74NO8P +CH$EXACT_MASS: 691.5152 +CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1 +CH$LINK: CAS 923-61-5 +CH$LINK: CHEBI 73005 +CH$LINK: LIPIDMAPS LMGP02010037 +CH$LINK: PUBCHEM CID:445468 +CH$LINK: INCHIKEY SLKDGVPOSSLUAI-PGUFJCEWSA-N +CH$LINK: CHEMSPIDER 393103 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 120-826 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.208 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 692.5246 +MS$FOCUSED_ION: PRECURSOR_M/Z 714.5044 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 31808 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0200001900-250625b7fae296e06f5d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 120.9653 H3NaO4P+ 1 120.9661 -6.92 + 164.0084 C2H8NNaO4P+ 6 164.0083 0.61 + 353.2688 C22H36NNaO+ 11 353.2689 -0.19 + 550.9917 C30H9NaO8P+ 12 550.9927 -1.91 + 551.5009 C33H68NaO4+ 16 551.501 -0.1 + 573.4828 C28H71NaO7P+ 16 573.483 -0.35 + 574.478 C31H67NaO7+ 15 574.4779 0.21 + 655.1522 C37H29NaO8P+ 2 655.1492 4.57 + 671.4596 C35H69NaO8P+ 4 671.4622 -3.95 + 714.5045 C37H74NNaO8P+ 1 714.5044 0.1 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 120.9653 363 77 + 164.0084 1038.5 221 + 353.2688 62.7 13 + 550.9917 47.6 10 + 551.5009 85.4 18 + 573.4828 89.7 19 + 574.478 51.8 11 + 655.1522 19.1 4 + 671.4596 624.9 133 + 714.5045 4691.2 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107919_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107919_CC60.txt new file mode 100644 index 00000000000..aa3b46462bf --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107919_CC60.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107919_CC60 +RECORD_TITLE: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1079 +CH$NAME: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: 1,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C37H74NO8P +CH$EXACT_MASS: 691.5152 +CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1 +CH$LINK: CAS 923-61-5 +CH$LINK: CHEBI 73005 +CH$LINK: LIPIDMAPS LMGP02010037 +CH$LINK: PUBCHEM CID:445468 +CH$LINK: INCHIKEY SLKDGVPOSSLUAI-PGUFJCEWSA-N +CH$LINK: CHEMSPIDER 393103 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 120-716 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.238 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 692.5243 +MS$FOCUSED_ION: PRECURSOR_M/Z 714.5044 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14713 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03k9-0900032300-068fdac95cc22cf12f72 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 120.9644 H3NaO4P+ 1 120.9661 -13.89 + 121.0793 C5H14OP+ 1 121.0777 13.44 + 164.008 C6H5NaO4+ 6 164.008 -0.04 + 239.234 C14H32NaO+ 7 239.2345 -2.29 + 338.9678 C21NaO4+ 7 338.9689 -3.22 + 572.9367 C34HNNaO6P+ 2 572.9434 -11.58 + 573.4884 C33H68NO4P+ 14 573.488 0.59 + 610.9392 C37HNaO7P+ 1 610.9352 6.55 + 632.9663 C36H5NNaO8P+ 2 632.9645 2.9 + 671.4659 C37H68O8P+ 4 671.4646 1.85 + 672.4676 C35H70NaO8P+ 4 672.4701 -3.6 + 714.5059 C37H74NNaO8P+ 1 714.5044 2.11 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 120.9644 237 176 + 121.0793 47 35 + 164.008 1341.4 999 + 239.234 47 35 + 338.9678 78.3 58 + 572.9367 45.1 33 + 573.4884 520.2 387 + 610.9392 49.2 36 + 632.9663 68.1 50 + 671.4659 295.1 219 + 672.4676 69.1 51 + 714.5059 621.3 462 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107926_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107926_9C9C.txt new file mode 100644 index 00000000000..609f312c2d2 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107926_9C9C.txt @@ -0,0 +1,101 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107926_9C9C +RECORD_TITLE: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1079 +CH$NAME: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: 1,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C37H74NO8P +CH$EXACT_MASS: 691.5152 +CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1 +CH$LINK: CAS 923-61-5 +CH$LINK: CHEBI 73005 +CH$LINK: LIPIDMAPS LMGP02010037 +CH$LINK: PUBCHEM CID:445468 +CH$LINK: INCHIKEY SLKDGVPOSSLUAI-PGUFJCEWSA-N +CH$LINK: CHEMSPIDER 393103 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1672 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.146 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 690.5079 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 140669 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0090000000-ba9e920e8a95d656e90e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9588 O3P- 1 78.9591 -2.79 + 80.2036 C2H26NO- 1 80.202 20.55 + 122.2049 C4H29NP- 2 122.2043 4.98 + 138.4893 CH64NO3- 1 138.4892 0.93 + 140.0103 C6H4O4- 2 140.0115 -8.82 + 155.2653 C2H37NO5- 2 155.2677 -15.64 + 196.037 C9H8O5- 5 196.0377 -3.61 + 196.2556 C8H37O2P- 2 196.2537 9.74 + 214.0474 C9H10O6- 5 214.0483 -4.27 + 255.2335 C12H34NO2P- 5 255.2333 0.98 + 256.2363 C9H37O5P- 5 256.2384 -8.09 + 257.5012 CH72NO8P- 5 257.5001 4.42 + 272.1685 C18H25P- 5 272.1699 -5.38 + 276.0329 C17H9O2P- 4 276.0346 -5.96 + 290.0871 C19H15OP- 5 290.0866 1.71 + 355.0762 C26H11O2- 8 355.0765 -0.81 + 377.4023 C26H51N- 8 377.4027 -0.95 + 434.2679 C21H41NO6P- 8 434.2677 0.5 + 441.996 C34H3P- 10 441.9978 -4.14 + 452.2722 C32H36O2- 8 452.2721 0.34 + 453.191 C26H29O7- 7 453.1919 -2.01 + 469.4474 C26H61O6- 8 469.4474 0.17 + 472.4772 C30H65OP- 9 472.4779 -1.4 + 501.463 C26H63NO7- 10 501.461 4.05 + 510.9934 C37H4O2P- 8 510.9954 -3.94 + 621.0749 C37H18O8P- 2 621.0745 0.6 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 78.9588 1098.4 49 + 80.2036 36 1 + 122.2049 32 1 + 138.4893 36.8 1 + 140.0103 1161.6 52 + 155.2653 89.2 4 + 196.037 611 27 + 196.2556 39.3 1 + 214.0474 65.2 2 + 255.2335 21964.3 999 + 256.2363 1971.5 89 + 257.5012 73.5 3 + 272.1685 32.2 1 + 276.0329 94.8 4 + 290.0871 32.2 1 + 355.0762 24.2 1 + 377.4023 25.8 1 + 434.2679 153.8 6 + 441.996 46 2 + 452.2722 31 1 + 453.191 53.2 2 + 469.4474 54.4 2 + 472.4772 37.3 1 + 501.463 30.7 1 + 510.9934 27.8 1 + 621.0749 44.3 2 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107926_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107926_9CB7.txt new file mode 100644 index 00000000000..1d186285d77 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107926_9CB7.txt @@ -0,0 +1,115 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107926_9CB7 +RECORD_TITLE: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1079 +CH$NAME: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: 1,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C37H74NO8P +CH$EXACT_MASS: 691.5152 +CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1 +CH$LINK: CAS 923-61-5 +CH$LINK: CHEBI 73005 +CH$LINK: LIPIDMAPS LMGP02010037 +CH$LINK: PUBCHEM CID:445468 +CH$LINK: INCHIKEY SLKDGVPOSSLUAI-PGUFJCEWSA-N +CH$LINK: CHEMSPIDER 393103 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 98-1596 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.144 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 690.5079 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 138603 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0006-0040009000-e0922266ed3eca873c67 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 132.3779 C3H51NP- 2 132.3765 10.72 + 140.0118 C2H7NO4P- 3 140.0118 0.02 + 196.0369 C9H8O5- 5 196.0377 -4.23 + 197.0438 C2H14O8P- 6 197.0432 3.13 + 228.5426 C9H73OP- 1 228.5405 9.2 + 254.1668 C18H22O- 4 254.1676 -3.25 + 255.2329 C16H31O2- 5 255.233 -0.19 + 256.2385 C9H37O5P- 5 256.2384 0.32 + 256.2973 C14H40O3- 5 256.2983 -3.83 + 256.4056 C10H57O3P- 5 256.4051 2.18 + 256.438 C10H58NO4- 4 256.4371 3.43 + 259.5113 C15H65N- 5 259.5122 -3.54 + 268.5117 C13H66NO2- 5 268.5099 6.81 + 269.955 C9H3O8P- 2 269.9571 -7.86 + 276.2232 C15H33O2P- 3 276.2224 2.95 + 297.4032 C11H55NO6- 5 297.4035 -0.89 + 307.3055 C14H43O6- 6 307.3065 -3.2 + 309.0412 C13H12NO6P- 6 309.0408 1.35 + 335.1485 C18H23O6- 6 335.15 -4.37 + 353.2825 C18H42O4P- 6 353.2826 -0.34 + 361.5649 C23H71N- 3 361.5592 15.78 + 420.0443 C32H6NO- 6 420.0455 -2.72 + 434.2609 C32H34O- 7 434.2615 -1.5 + 434.3009 C19H47O8P- 9 434.3014 -1.08 + 452.2784 C21H43NO7P- 7 452.2783 0.35 + 498.063 C30H12NO7- 9 498.0619 2.17 + 525.3539 C36H48NP- 10 525.353 1.67 + 562.1573 C37H25NO3P- 6 562.1578 -0.76 + 587.1027 C37H17NO7- 4 587.1011 2.79 + 609.0181 C37H8NO7P- 1 609.0044 22.54 + 609.0573 C35H16NO8P- 1 609.0619 -7.52 + 613.4578 C34H63NO8- 5 613.4559 3 + 690.5088 C37H73NO8P- 1 690.5079 1.31 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 132.3779 90.4 6 + 140.0118 132.4 8 + 196.0369 66.2 4 + 197.0438 64.3 4 + 228.5426 46.4 3 + 254.1668 61.4 4 + 255.2329 6822.6 457 + 256.2385 278.5 18 + 256.2973 32.5 2 + 256.4056 22.4 1 + 256.438 75.3 5 + 259.5113 46.6 3 + 268.5117 39.2 2 + 269.955 46.1 3 + 276.2232 49.5 3 + 297.4032 22.7 1 + 307.3055 17.1 1 + 309.0412 33.2 2 + 335.1485 36.5 2 + 353.2825 20.1 1 + 361.5649 41.4 2 + 420.0443 44.2 2 + 434.2609 18.8 1 + 434.3009 131.1 8 + 452.2784 197.3 13 + 498.063 38.1 2 + 525.3539 35.7 2 + 562.1573 219.4 14 + 587.1027 32.3 2 + 609.0181 56.3 3 + 609.0573 20.1 1 + 613.4578 16.5 1 + 690.5088 14900.9 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107926_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107926_B8BB.txt new file mode 100644 index 00000000000..702333ae047 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N107926_B8BB.txt @@ -0,0 +1,123 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N107926_B8BB +RECORD_TITLE: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1079 +CH$NAME: 1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: 1,2-Dipalmitoyl-sn-glycero-3-phosphoethanolamine +CH$NAME: [(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hexadecanoyloxypropyl] hexadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C37H74NO8P +CH$EXACT_MASS: 691.5152 +CH$SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C37H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-36(39)43-33-35(34-45-47(41,42)44-32-31-38)46-37(40)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h35H,3-34,38H2,1-2H3,(H,41,42)/t35-/m1/s1 +CH$LINK: CAS 923-61-5 +CH$LINK: CHEBI 73005 +CH$LINK: LIPIDMAPS LMGP02010037 +CH$LINK: PUBCHEM CID:445468 +CH$LINK: INCHIKEY SLKDGVPOSSLUAI-PGUFJCEWSA-N +CH$LINK: CHEMSPIDER 393103 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1682 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.142 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 690.5079 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 151051 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0090002000-d33aae8eef43a3692ac5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 110.1683 C2H25NOP- 2 110.1679 3.45 + 110.1875 C3H26O3- 1 110.1887 -11.01 + 130.0334 CH8NO6- 1 130.0357 -17.79 + 132.4599 C5H58N- 1 132.4575 18.41 + 140.0101 C6H4O4- 2 140.0115 -10.18 + 158.5043 C5H66O2- 2 158.5068 -15.97 + 159.9946 C12O- 3 159.9955 -5.46 + 193.3369 C10H43NO- 4 193.335 9.94 + 196.0377 C9H8O5- 4 196.0377 -0.19 + 196.2546 C8H37O2P- 1 196.2537 4.71 + 209.1829 C6H27NO6- 2 209.1844 -7.23 + 243.3267 C14H43O2- 4 243.3269 -0.81 + 254.0785 C12H14O6- 5 254.0796 -4.11 + 254.1015 C5H21NO8P- 6 254.101 1.76 + 254.1224 C17H19P- 4 254.123 -2.23 + 255.2325 C16H31O2- 5 255.233 -1.76 + 256.2354 C8H34NO7- 5 256.2341 5.09 + 298.1207 C18H18O4- 4 298.1211 -1.33 + 323.517 C13H72O4P- 4 323.5174 -1.18 + 325.0872 C18H16NO3P- 7 325.0873 -0.32 + 332.0052 C22H5O2P- 5 332.0033 5.89 + 341.1611 C13H28NO7P- 6 341.1609 0.71 + 384.0532 C22H10NO6- 5 384.0514 4.79 + 389.0676 C18H16NO7P- 7 389.067 1.52 + 391.2242 C19H36O6P- 8 391.2255 -3.39 + 404.9595 C23H2O6P- 4 404.9594 0.04 + 434.2668 C25H38O6- 8 434.2674 -1.46 + 434.5313 C28H68NO- 4 434.5306 1.56 + 434.5697 C29H72N- 1 434.567 6.24 + 435.1662 C25H25NO6- 8 435.1687 -5.78 + 449.4468 C26H59NO4- 9 449.445 4.14 + 452.2794 C21H43NO7P- 7 452.2783 2.58 + 453.2704 C32H38P- 10 453.2717 -2.85 + 453.3728 C31H49O2- 8 453.3738 -2.19 + 491.4524 C25H63O8- 11 491.4528 -0.88 + 576.0862 C32H19NO8P- 5 576.0854 1.35 + 690.5067 C37H73NO8P- 1 690.5079 -1.84 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 110.1683 253.6 14 + 110.1875 49 2 + 130.0334 41.1 2 + 132.4599 194.4 10 + 140.0101 267.3 14 + 158.5043 157.7 8 + 159.9946 18.6 1 + 193.3369 192.5 10 + 196.0377 484.9 26 + 196.2546 41.1 2 + 209.1829 30.6 1 + 243.3267 43 2 + 254.0785 23.2 1 + 254.1015 56.1 3 + 254.1224 44.4 2 + 255.2325 18007.5 999 + 256.2354 1783.9 98 + 298.1207 95.4 5 + 323.517 171.2 9 + 325.0872 27.4 1 + 332.0052 27.8 1 + 341.1611 26.5 1 + 384.0532 65.1 3 + 389.0676 33.2 1 + 391.2242 82.5 4 + 404.9595 38 2 + 434.2668 268.8 14 + 434.5313 57.7 3 + 434.5697 45.3 2 + 435.1662 29.4 1 + 449.4468 34.3 1 + 452.2794 921.9 51 + 453.2704 108 5 + 453.3728 51.2 2 + 491.4524 26 1 + 576.0862 27.5 1 + 690.5067 5820.2 322 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108026_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108026_9C9C.txt new file mode 100644 index 00000000000..3ecbcbdbbcc --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108026_9C9C.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108026_9C9C +RECORD_TITLE: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.21 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1080 +CH$NAME: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C39H75O8P +CH$EXACT_MASS: 702.5200 +CH$SMILES: O=C(O[C@@H](COP(O)(=O)OCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCC/C=C\CCCCCCCC +CH$IUPAC: InChI=1S/C39H75O8P/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)45-6-3)35-44-38(40)33-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h19-20,37H,4-18,21-36H2,1-3H3,(H,42,43)/b20-19-/t37-/m1/s1 +CH$LINK: INCHIKEY JCABVIFDXFFRMT-PLOGQBHYSA-N +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1698 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.210 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 701.5147 +MS$FOCUSED_ION: PRECURSOR_M/Z 701.5127 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1036508 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0090000000-c46bb16e9b61fe8be2af +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9594 O3P- 1 78.9591 4.14 + 89.0261 C3H5O3- 1 89.0244 18.56 + 125.0014 C2H6O4P- 2 125.0009 4.12 + 152.9948 C3H6O5P- 2 152.9958 -7.08 + 163.0127 C5H8O4P- 1 163.0166 -23.67 + 181.0266 C5H10O5P- 2 181.0271 -3.14 + 199.0369 C5H12O6P- 2 199.0377 -3.88 + 255.2338 C16H31O2- 3 255.233 3.36 + 256.2379 C9H37O5P- 3 256.2384 -1.81 + 279.2344 C18H31O2- 3 279.233 5.09 + 279.4632 C10H63O6- 3 279.463 0.65 + 279.5168 C15H67O2- 3 279.5147 7.62 + 280.2427 C18H32O2- 3 280.2408 6.99 + 281.2498 C18H33O2- 3 281.2486 4.42 + 282.2529 C11H39O5P- 3 282.2541 -4 + 419.255 C21H40O6P- 4 419.2568 -4.28 + 437.2666 C21H42O7P- 3 437.2674 -1.74 + 438.2728 C21H43O7P- 4 438.2752 -5.39 + 456.237 C30H32O4- 4 456.2306 14.01 + 604.3912 C35H57O6P- 4 604.3898 2.33 + 634.3779 C39H55O5P- 3 634.3793 -2.19 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 78.9594 4135.1 32 + 89.0261 364.6 2 + 125.0014 3996 31 + 152.9948 566.5 4 + 163.0127 269.1 2 + 181.0266 5504.2 43 + 199.0369 333.7 2 + 255.2338 49150.6 391 + 256.2379 759.2 6 + 279.2344 245.8 1 + 279.4632 125.7 1 + 279.5168 127.5 1 + 280.2427 151.9 1 + 281.2498 125334.3 999 + 282.2529 4570.2 36 + 419.255 156.3 1 + 437.2666 488.6 3 + 438.2728 130.6 1 + 456.237 149.1 1 + 604.3912 141.7 1 + 634.3779 182.2 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108026_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108026_9CB7.txt new file mode 100644 index 00000000000..b0df397f6d4 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108026_9CB7.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108026_9CB7 +RECORD_TITLE: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.21 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1080 +CH$NAME: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C39H75O8P +CH$EXACT_MASS: 702.5200 +CH$SMILES: O=C(O[C@@H](COP(O)(=O)OCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCC/C=C\CCCCCCCC +CH$IUPAC: InChI=1S/C39H75O8P/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)45-6-3)35-44-38(40)33-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h19-20,37H,4-18,21-36H2,1-3H3,(H,42,43)/b20-19-/t37-/m1/s1 +CH$LINK: INCHIKEY JCABVIFDXFFRMT-PLOGQBHYSA-N +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1689 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.209 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 701.5139 +MS$FOCUSED_ION: PRECURSOR_M/Z 701.5127 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1356181 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udi-0020000900-11e5f05b18c57aa2dbc2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9572 O3P- 1 78.9591 -22.91 + 89.0244 C3H5O3- 1 89.0244 -0.73 + 124.9997 C2H6O4P- 1 125.0009 -9.43 + 181.0278 C5H10O5P- 2 181.0271 3.86 + 255.2335 C16H31O2- 3 255.233 2.22 + 256.2391 C9H37O5P- 2 256.2384 2.72 + 280.2397 C18H32O2- 3 280.2408 -3.79 + 281.2486 C18H33O2- 3 281.2486 -0.14 + 282.2539 C11H39O5P- 3 282.2541 -0.54 + 419.2596 C28H35O3- 4 419.2592 0.99 + 437.269 C28H37O4- 3 437.2697 -1.72 + 438.2797 C28H38O4- 4 438.2776 4.87 + 445.2729 C23H42O6P- 4 445.2724 1.12 + 463.2864 C30H39O4- 3 463.2854 2.14 + 701.5142 C39H74O8P- 1 701.5127 2.11 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 78.9572 203.3 1 + 89.0244 358.7 2 + 124.9997 607.8 3 + 181.0278 512 3 + 255.2335 10429.4 64 + 256.2391 164.8 1 + 280.2397 191.7 1 + 281.2486 33993.4 211 + 282.2539 1385.8 8 + 419.2596 416.8 2 + 437.269 2560.8 15 + 438.2797 215.5 1 + 445.2729 315.2 1 + 463.2864 502 3 + 701.5142 160300.2 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108026_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108026_B8BB.txt new file mode 100644 index 00000000000..52051d80400 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108026_B8BB.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108026_B8BB +RECORD_TITLE: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.21 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1080 +CH$NAME: 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoethanol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C39H75O8P +CH$EXACT_MASS: 702.5200 +CH$SMILES: O=C(O[C@@H](COP(O)(=O)OCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCC/C=C\CCCCCCCC +CH$IUPAC: InChI=1S/C39H75O8P/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)45-6-3)35-44-38(40)33-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h19-20,37H,4-18,21-36H2,1-3H3,(H,42,43)/b20-19-/t37-/m1/s1 +CH$LINK: INCHIKEY JCABVIFDXFFRMT-PLOGQBHYSA-N +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1687 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.174 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 701.514 +MS$FOCUSED_ION: PRECURSOR_M/Z 701.5127 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1115240 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-001i-0090000200-31445ceb35b2bc75f9e2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9578 O3P- 1 78.9591 -15.76 + 118.0754 C2H15O3P- 1 118.0764 -8.64 + 125.0004 C2H6O4P- 2 125.0009 -3.93 + 152.9898 C10H2P- 1 152.99 -1.2 + 180.0152 C12H5P- 2 180.0134 9.71 + 181.0267 C5H10O5P- 2 181.0271 -2.13 + 199.0345 C12H8OP- 2 199.0318 13.52 + 255.2337 C16H31O2- 3 255.233 3.12 + 256.2369 C9H37O5P- 3 256.2384 -5.74 + 257.2431 C16H34P- 3 257.2404 10.54 + 279.2297 C11H36O5P- 3 279.2306 -3.04 + 279.4591 C17H59O- 3 279.4571 6.93 + 280.2361 C11H37O5P- 3 280.2384 -8.3 + 281.2498 C18H33O2- 3 281.2486 4.1 + 282.252 C11H39O5P- 3 282.2541 -7.25 + 282.3171 C9H46O8- 3 282.3198 -9.49 + 389.2509 C27H33O2- 3 389.2486 6.02 + 391.2203 C26H32OP- 4 391.2196 1.82 + 419.2578 C21H40O6P- 4 419.2568 2.49 + 420.263 C21H41O6P- 4 420.2646 -3.86 + 437.2683 C21H42O7P- 3 437.2674 2.23 + 438.2711 C28H39O2P- 4 438.2693 4.04 + 445.2706 C23H42O6P- 5 445.2724 -4.09 + 463.2849 C30H39O4- 3 463.2854 -1.08 + 464.2826 C30H41O2P- 5 464.285 -5.11 + 530.2771 C37H39OP- 5 530.2744 5.09 + 636.4456 C37H65O6P- 2 636.4524 -10.7 + 673.5145 C38H74O7P- 1 673.5178 -4.9 + 701.513 C39H74O8P- 1 701.5127 0.46 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 78.9578 422.5 4 + 118.0754 106.9 1 + 125.0004 1605 15 + 152.9898 215.9 2 + 180.0152 119.2 1 + 181.0267 2244.2 22 + 199.0345 114.2 1 + 255.2337 35856.9 354 + 256.2369 852.4 8 + 257.2431 171.7 1 + 279.2297 117.3 1 + 279.4591 144.3 1 + 280.2361 226.6 2 + 281.2498 101108.3 999 + 282.252 3521.2 34 + 282.3171 265.4 2 + 389.2509 153.9 1 + 391.2203 120.3 1 + 419.2578 1272.7 12 + 420.263 137.4 1 + 437.2683 7751.2 76 + 438.2711 371.5 3 + 445.2706 781.9 7 + 463.2849 713.5 7 + 464.2826 126.3 1 + 530.2771 156.5 1 + 636.4456 110 1 + 673.5145 102.5 1 + 701.513 43413.4 428 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108126_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108126_9C9C.txt new file mode 100644 index 00000000000..17519a66057 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108126_9C9C.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108126_9C9C +RECORD_TITLE: Petroselinic acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1081 +CH$NAME: Petroselinic acid +CH$NAME: (Z)-octadec-6-enoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H34O2 +CH$EXACT_MASS: 282.2559 +CH$SMILES: CCCCCCCCCCC/C=C\CCCCC(O)=O +CH$IUPAC: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12- +CH$LINK: CAS 593-39-5 +CH$LINK: CHEBI 28194 +CH$LINK: KEGG C08363 +CH$LINK: LIPIDMAPS LMFA01030066 +CH$LINK: PUBCHEM CID:5281125 +CH$LINK: INCHIKEY CNVZJPUDSLNTQU-SEYXRHQNSA-N +CH$LINK: CHEMSPIDER 4444569 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1589 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.171 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 281.2486 +MS$FOCUSED_ION: PRECURSOR_M/Z 281.2486 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4852 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-9000000000-d688b7db8f5517b17e02 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0354 C5H5O- 1 81.0346 10.32 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 81.0354 248 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108126_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108126_9CB7.txt new file mode 100644 index 00000000000..fe3013a0ed7 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108126_9CB7.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108126_9CB7 +RECORD_TITLE: Petroselinic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1081 +CH$NAME: Petroselinic acid +CH$NAME: (Z)-octadec-6-enoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H34O2 +CH$EXACT_MASS: 282.2559 +CH$SMILES: CCCCCCCCCCC/C=C\CCCCC(O)=O +CH$IUPAC: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12- +CH$LINK: CAS 593-39-5 +CH$LINK: CHEBI 28194 +CH$LINK: KEGG C08363 +CH$LINK: LIPIDMAPS LMFA01030066 +CH$LINK: PUBCHEM CID:5281125 +CH$LINK: INCHIKEY CNVZJPUDSLNTQU-SEYXRHQNSA-N +CH$LINK: CHEMSPIDER 4444569 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1670 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.168 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 281.2489 +MS$FOCUSED_ION: PRECURSOR_M/Z 281.2486 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 481681 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0090000000-73fe2de3131cc2f2430c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0504 C5H7O- 1 83.0502 2.31 + 263.2369 C18H31O- 1 263.238 -4.43 + 264.2414 C18H32O- 1 264.2459 -16.99 + 281.2494 C18H33O2- 1 281.2486 2.98 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 83.0504 183 2 + 263.2369 692.9 7 + 264.2414 207.3 2 + 281.2494 88357 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108126_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108126_B8BB.txt new file mode 100644 index 00000000000..c328d81a842 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108126_B8BB.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108126_B8BB +RECORD_TITLE: Petroselinic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1081 +CH$NAME: Petroselinic acid +CH$NAME: (Z)-octadec-6-enoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H34O2 +CH$EXACT_MASS: 282.2559 +CH$SMILES: CCCCCCCCCCC/C=C\CCCCC(O)=O +CH$IUPAC: InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h12-13H,2-11,14-17H2,1H3,(H,19,20)/b13-12- +CH$LINK: CAS 593-39-5 +CH$LINK: CHEBI 28194 +CH$LINK: KEGG C08363 +CH$LINK: LIPIDMAPS LMFA01030066 +CH$LINK: PUBCHEM CID:5281125 +CH$LINK: INCHIKEY CNVZJPUDSLNTQU-SEYXRHQNSA-N +CH$LINK: CHEMSPIDER 4444569 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1689 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.142 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 281.2505 +MS$FOCUSED_ION: PRECURSOR_M/Z 281.2486 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 35848 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-1090000000-c0a217ad0eac6090f486 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0139 C3H3O2- 1 71.0139 0.21 + 81.0352 C5H5O- 1 81.0346 7.79 + 83.0503 C5H7O- 1 83.0502 0.76 + 93.0327 C6H5O- 1 93.0346 -20.76 + 223.081 C15H11O2- 1 223.0765 20.23 + 235.2107 C16H27O- 1 235.2067 16.76 + 261.2204 C18H29O- 1 261.2224 -7.45 + 263.2396 C18H31O- 1 263.238 6.1 + 281.2497 C18H33O2- 1 281.2486 3.84 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 71.0139 152.9 29 + 81.0352 94.9 18 + 83.0503 683.2 130 + 93.0327 145.7 27 + 223.081 25 4 + 235.2107 101 19 + 261.2204 58.3 11 + 263.2396 220.5 42 + 281.2497 5228.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108226_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108226_9C9C.txt new file mode 100644 index 00000000000..5802c4f0342 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108226_9C9C.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108226_9C9C +RECORD_TITLE: 1,2-dipentadecanoyl-sn-glycero-3-phospho-(1-sn-glycerol); LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1082 +CH$NAME: 1,2-dipentadecanoyl-sn-glycero-3-phospho-(1-sn-glycerol) +CH$NAME: 1,2-Dipentadecanoyl-sn-glycero-3-phosphoglycerol +CH$NAME: [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C36H71O10P +CH$EXACT_MASS: 694.4785 +CH$SMILES: CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C36H71O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38H,3-32H2,1-2H3,(H,41,42)/t33?,34-/m1/s1 +CH$LINK: PUBCHEM CID:46891826 +CH$LINK: INCHIKEY YWGQFCQRZHYWAU-MUADHRSZSA-N +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 74-1643 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.144 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 693.4712 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 152820 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0006-0190000000-146b4303b5bb505fe3bf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9589 O3P- 1 78.9591 -1.66 + 95.2144 H32O2P- 1 95.2145 -1.26 + 96.9697 H2O4P- 1 96.9696 1.34 + 110.2029 C7H26- 2 110.204 -9.88 + 150.9781 C3H4O5P- 1 150.9802 -13.55 + 152.9957 C3H6O5P- 2 152.9958 -1.13 + 159.5026 CH67O5- 2 159.4994 20.05 + 171.0068 C3H8O6P- 2 171.0064 2.33 + 171.4238 H59O7- 2 171.4266 -16.32 + 227.0352 C13H7O4- 3 227.035 1.18 + 227.9735 C11O6- 2 227.97 15.31 + 241.2179 C15H29O2- 4 241.2173 2.47 + 242.2207 C8H35O5P- 4 242.2228 -8.39 + 247.0192 C19H3O- 4 247.0189 1.24 + 360.1556 C13H29O9P- 4 360.1555 0.33 + 378.9686 C18H4O8P- 3 378.9649 9.71 + 395.2233 C25H31O4- 4 395.2228 1.29 + 414.3368 C24H46O5- 6 414.3351 4.1 + 451.2437 C35H31- 6 451.2431 1.33 + 456.3993 C17H61O10P- 6 456.4008 -3.17 + 469.2613 C28H37O6- 6 469.2596 3.65 + 495.3802 C26H56O6P- 5 495.382 -3.64 + 498.1246 C29H23O6P- 4 498.1238 1.62 + 595.1974 C35H31O9- 3 595.1974 -0.01 + 693.4557 C36H70O10P- 1 693.4712 -22.4 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 78.9589 834.8 36 + 95.2144 37.6 1 + 96.9697 166.3 7 + 110.2029 255.4 11 + 150.9781 55.1 2 + 152.9957 1669.9 72 + 159.5026 75.4 3 + 171.0068 720 31 + 171.4238 50.8 2 + 227.0352 227.7 9 + 227.9735 31.7 1 + 241.2179 23164.7 999 + 242.2207 1712.2 73 + 247.0192 73.6 3 + 360.1556 80.1 3 + 378.9686 25 1 + 395.2233 179.5 7 + 414.3368 38.2 1 + 451.2437 469.7 20 + 456.3993 106 4 + 469.2613 328 14 + 495.3802 116.9 5 + 498.1246 33.3 1 + 595.1974 29 1 + 693.4557 35.1 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108226_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108226_9CB7.txt new file mode 100644 index 00000000000..061e3026fc9 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108226_9CB7.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108226_9CB7 +RECORD_TITLE: 1,2-dipentadecanoyl-sn-glycero-3-phospho-(1-sn-glycerol); LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1082 +CH$NAME: 1,2-dipentadecanoyl-sn-glycero-3-phospho-(1-sn-glycerol) +CH$NAME: 1,2-Dipentadecanoyl-sn-glycero-3-phosphoglycerol +CH$NAME: [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C36H71O10P +CH$EXACT_MASS: 694.4785 +CH$SMILES: CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C36H71O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38H,3-32H2,1-2H3,(H,41,42)/t33?,34-/m1/s1 +CH$LINK: PUBCHEM CID:46891826 +CH$LINK: INCHIKEY YWGQFCQRZHYWAU-MUADHRSZSA-N +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1686 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.165 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 693.4732 +MS$FOCUSED_ION: PRECURSOR_M/Z 693.4712 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 272340 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0006-0010009000-a3536aac390d65bf142f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 78.9576 O3P- 1 78.9591 -18.63 + 148.2144 C3H33O3P- 1 148.2173 -19.61 + 152.9953 C3H6O5P- 2 152.9958 -3.68 + 171.0049 C3H8O6P- 2 171.0064 -8.57 + 218.3665 C10H51OP- 2 218.3683 -8.39 + 227.0477 C10H12O4P- 2 227.0479 -0.96 + 241.219 C15H29O2- 4 241.2173 7.04 + 242.2255 C15H30O2- 4 242.2251 1.67 + 242.3313 C11H47O2P- 1 242.3319 -2.34 + 243.1239 C12H19O5- 4 243.1238 0.48 + 328.1119 C22H16O3- 3 328.1105 4.22 + 377.2096 C18H34O6P- 4 377.2098 -0.65 + 378.2178 C18H35O6P- 4 378.2177 0.22 + 395.2151 C25H32O2P- 4 395.2145 1.42 + 449.0458 C30H9O5- 5 449.0455 0.49 + 451.2492 C28H35O5- 6 451.249 0.38 + 452.2493 C28H37O3P- 5 452.2486 1.68 + 464.1389 C26H25O6P- 4 464.1394 -1.16 + 469.2559 C21H42O9P- 6 469.2572 -2.74 + 470.1252 C35H19P- 7 470.123 4.63 + 470.2506 C24H38O9- 5 470.2521 -3.34 + 539.2766 C28H44O8P- 5 539.2779 -2.39 + 560.4324 C31H60O8- 5 560.4294 5.42 + 690.4382 C36H67O10P- 1 690.4477 -13.81 + 693.4726 C36H70O10P- 1 693.4712 1.97 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 78.9576 59.2 1 + 148.2144 124.7 3 + 152.9953 242.7 7 + 171.0049 101.9 3 + 218.3665 46.7 1 + 227.0477 83 2 + 241.219 6210.3 184 + 242.2255 575.1 17 + 242.3313 40.1 1 + 243.1239 85.8 2 + 328.1119 36.1 1 + 377.2096 713.2 21 + 378.2178 164.6 4 + 395.2151 54.5 1 + 449.0458 35.8 1 + 451.2492 339.1 10 + 452.2493 85.2 2 + 464.1389 37.7 1 + 469.2559 326.7 9 + 470.1252 39.2 1 + 470.2506 76.6 2 + 539.2766 37.2 1 + 560.4324 69 2 + 690.4382 44.4 1 + 693.4726 33700.8 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108226_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108226_B8BB.txt new file mode 100644 index 00000000000..0b4b9bab12f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108226_B8BB.txt @@ -0,0 +1,121 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108226_B8BB +RECORD_TITLE: 1,2-dipentadecanoyl-sn-glycero-3-phospho-(1-sn-glycerol); LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1082 +CH$NAME: 1,2-dipentadecanoyl-sn-glycero-3-phospho-(1-sn-glycerol) +CH$NAME: 1,2-Dipentadecanoyl-sn-glycero-3-phosphoglycerol +CH$NAME: [(2R)-3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-pentadecanoyloxypropyl] pentadecanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C36H71O10P +CH$EXACT_MASS: 694.4785 +CH$SMILES: CCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C36H71O10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-35(39)43-31-34(32-45-47(41,42)44-30-33(38)29-37)46-36(40)28-26-24-22-20-18-16-14-12-10-8-6-4-2/h33-34,37-38H,3-32H2,1-2H3,(H,41,42)/t33?,34-/m1/s1 +CH$LINK: PUBCHEM CID:46891826 +CH$LINK: INCHIKEY YWGQFCQRZHYWAU-MUADHRSZSA-N +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-1696 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.145 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 693.4712 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 199034 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0006-0190107000-7147e5a681a9d764ff12 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.2415 C4H31- 1 79.2431 -20.32 + 94.0645 C3H10O3- 1 94.0635 10.55 + 123.2345 C5H31O2- 1 123.233 12.36 + 127.4073 C2H56OP- 1 127.4074 -0.85 + 135.1314 C7H20P- 1 135.1308 4.45 + 152.9957 C3H6O5P- 2 152.9958 -0.93 + 171.0076 C10H3O3- 2 171.0088 -6.65 + 171.1971 C8H27O3- 2 171.1966 2.92 + 171.344 C5H47O4- 2 171.348 -23.35 + 187.2087 C12H27O- 3 187.2067 10.28 + 205.1081 C9H17O5- 2 205.1081 -0.18 + 216.2239 C10H33O2P- 2 216.2224 7.26 + 227.0298 C6H12O7P- 3 227.0326 -12.41 + 227.0782 C7H15O8- 1 227.0772 4.13 + 227.0946 C11H15O5- 4 227.0925 9.45 + 241.2173 C15H29O2- 4 241.2173 -0.17 + 242.22 C8H35O5P- 4 242.2228 -11.31 + 242.3126 C14H43P- 3 242.3108 7.5 + 297.2431 C18H33O3- 3 297.2435 -1.37 + 329.1063 C18H17O6- 3 329.1031 9.96 + 352.0412 C15H12O10- 4 352.0436 -6.81 + 363.4988 C18H67O5- 4 363.4994 -1.61 + 377.208 C18H34O6P- 3 377.2098 -4.83 + 378.3743 C22H50O4- 3 378.3715 7.6 + 379.3923 C19H56O4P- 5 379.3922 0.45 + 443.953 C25O9- 3 443.9548 -3.95 + 451.2479 C28H35O5- 6 451.249 -2.47 + 451.3061 C26H43O6- 5 451.3065 -0.87 + 452.2478 C28H37O3P- 5 452.2486 -1.72 + 469.2574 C21H42O9P- 5 469.2572 0.5 + 470.2677 C28H38O6- 5 470.2674 0.62 + 470.3068 C22H46O10- 6 470.3096 -6.08 + 499.4732 C31H63O4- 4 499.4732 0.01 + 501.9916 C35H2O5- 5 501.9908 1.7 + 518.42 C29H58O7- 6 518.4188 2.33 + 532.4614 C31H65O4P- 5 532.4626 -2.19 + 619.4306 C33H64O8P- 3 619.4344 -6.12 + 693.4718 C36H70O10P- 1 693.4712 0.83 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 79.2415 38.3 2 + 94.0645 41.1 2 + 123.2345 27.8 1 + 127.4073 50 3 + 135.1314 45.1 2 + 152.9957 1883.9 119 + 171.0076 197.3 12 + 171.1971 33.7 2 + 171.344 22 1 + 187.2087 25.8 1 + 205.1081 19.1 1 + 216.2239 36.9 2 + 227.0298 316.2 20 + 227.0782 29.1 1 + 227.0946 23 1 + 241.2173 15708.6 999 + 242.22 971.5 61 + 242.3126 67.4 4 + 297.2431 79 5 + 329.1063 225.1 14 + 352.0412 31.8 2 + 363.4988 45 2 + 377.208 158.1 10 + 378.3743 52.9 3 + 379.3923 41.8 2 + 443.953 68.6 4 + 451.2479 782.1 49 + 451.3061 53.2 3 + 452.2478 89.8 5 + 469.2574 856.8 54 + 470.2677 184.3 11 + 470.3068 31 1 + 499.4732 60.7 3 + 501.9916 83.1 5 + 518.42 32.8 2 + 532.4614 20.9 1 + 619.4306 116 7 + 693.4718 13493.5 858 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108312_1273.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108312_1273.txt new file mode 100644 index 00000000000..b27ba557539 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108312_1273.txt @@ -0,0 +1,240 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108312_1273 +RECORD_TITLE: Prostaglandin A1; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1083 +CH$NAME: Prostaglandin A1 +CH$NAME: 7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H32O4 +CH$EXACT_MASS: 336.2301 +CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O +CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1 +CH$LINK: CAS 14152-28-4 +CH$LINK: CHEBI 15545 +CH$LINK: LIPIDMAPS LMFA03010005 +CH$LINK: PUBCHEM CID:5281912 +CH$LINK: INCHIKEY BGKHCLZFGPIKKU-LDDQNKHRSA-N +CH$LINK: CHEMSPIDER 4445196 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-321 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.184 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 301.2171 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.2268 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 97335 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-06rx-2920000000-99f4bc1df23c53f9fc77 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0499 C4H7O+ 1 71.0491 10.65 + 71.0851 C5H11+ 1 71.0855 -6.61 + 77.037 C6H5+ 1 77.0386 -21.03 + 79.0555 C6H7+ 1 79.0542 16.18 + 81.0701 C6H9+ 1 81.0699 3.11 + 83.0499 C5H7O+ 1 83.0491 9.09 + 83.0863 C6H11+ 1 83.0855 8.93 + 91.0537 C7H7+ 1 91.0542 -5.63 + 93.0704 C7H9+ 1 93.0699 5.44 + 94.041 C6H6O+ 1 94.0413 -3.62 + 95.085 C7H11+ 1 95.0855 -5.64 + 97.1008 C7H13+ 1 97.1012 -4.32 + 103.0543 C8H7+ 1 103.0542 0.62 + 105.0701 C8H9+ 1 105.0699 1.86 + 107.0492 C7H7O+ 1 107.0491 0.26 + 107.0836 C8H11+ 1 107.0855 -17.87 + 109.0641 C7H9O+ 1 109.0648 -5.93 + 109.1007 C8H13+ 1 109.1012 -4.08 + 115.0538 C9H7+ 1 115.0542 -3.43 + 117.0702 C9H9+ 1 117.0699 2.95 + 119.0487 C8H7O+ 1 119.0491 -4.08 + 119.0856 C9H11+ 1 119.0855 0.99 + 121.0658 C8H9O+ 1 121.0648 8.12 + 123.0776 C8H11O+ 1 123.0804 -23.31 + 129.07 C10H9+ 1 129.0699 0.75 + 129.0918 C7H13O2+ 1 129.091 6.08 + 131.0843 C10H11+ 1 131.0855 -9.69 + 133.065 C9H9O+ 1 133.0648 1.62 + 133.101 C10H13+ 1 133.1012 -1.64 + 134.1278 C7H18O2+ 1 134.1301 -17.2 + 135.0794 C9H11O+ 1 135.0804 -7.69 + 141.0702 C11H9+ 1 141.0699 2.24 + 143.0852 C11H11+ 1 143.0855 -1.98 + 144.0918 C11H12+ 1 144.0934 -10.86 + 145.0657 C10H9O+ 1 145.0648 6.13 + 145.1008 C11H13+ 1 145.1012 -2.46 + 147.0788 C10H11O+ 1 147.0804 -10.86 + 147.1174 C11H15+ 1 147.1168 4.11 + 149.063 C9H9O2+ 1 149.0597 21.81 + 149.097 C10H13O+ 1 149.0961 6.37 + 149.1299 C11H17+ 1 149.1325 -17.57 + 155.0864 C12H11+ 1 155.0855 5.79 + 157.0623 C11H9O+ 1 157.0648 -15.68 + 157.0992 C12H13+ 1 157.1012 -12.51 + 158.11 C12H14+ 1 158.109 6.09 + 159.081 C11H11O+ 1 159.0804 3.24 + 159.1169 C12H15+ 1 159.1168 0.75 + 161.0952 C11H13O+ 1 161.0961 -5.49 + 161.1316 C12H17+ 1 161.1325 -5.23 + 163.1128 C11H15O+ 1 163.1117 6.51 + 163.1444 C12H19+ 1 163.1481 -22.65 + 167.1052 C10H15O2+ 1 167.1067 -8.71 + 169.1007 C13H13+ 1 169.1012 -2.7 + 171.1158 C13H15+ 1 171.1168 -5.98 + 173.0951 C12H13O+ 1 173.0961 -5.76 + 173.1309 C13H17+ 1 173.1325 -8.83 + 175.1124 C12H15O+ 1 175.1117 3.78 + 175.1449 C13H19+ 1 175.1481 -18.41 + 177.128 C12H17O+ 1 177.1274 3.71 + 181.1048 C14H13+ 1 181.1012 20.05 + 183.117 C14H15+ 1 183.1168 0.89 + 185.1332 C14H17+ 1 185.1325 3.73 + 187.11 C13H15O+ 1 187.1117 -9.16 + 187.148 C14H19+ 1 187.1481 -0.87 + 188.1525 C14H20+ 1 188.156 -18.39 + 189.1265 C13H17O+ 1 189.1274 -4.75 + 189.1617 C14H21+ 1 189.1638 -11.06 + 191.1419 C13H19O+ 1 191.143 -6.05 + 195.1175 C15H15+ 1 195.1168 3.65 + 199.1106 C14H15O+ 1 199.1117 -5.62 + 200.1153 C14H16O+ 1 200.1196 -21.12 + 203.1112 C13H15O2+ 1 203.1067 22.61 + 203.143 C14H19O+ 1 203.143 -0.44 + 209.1343 C16H17+ 1 209.1325 8.74 + 210.1399 C16H18+ 1 210.1403 -1.89 + 211.148 C16H19+ 1 211.1481 -0.74 + 213.1628 C16H21+ 1 213.1638 -4.47 + 217.126 C14H17O2+ 1 217.1223 16.97 + 217.1544 C15H21O+ 1 217.1587 -19.86 + 217.1919 C16H25+ 1 217.1951 -14.44 + 227.1768 C17H23+ 1 227.1794 -11.54 + 231.1743 C16H23O+ 1 231.1743 -0.08 + 231.2086 C17H27+ 1 231.2107 -9.08 + 241.1913 C18H25+ 1 241.1951 -15.52 + 245.2224 C18H29+ 1 245.2264 -16.28 + 247.2038 C17H27O+ 1 247.2056 -7.55 + 249.1469 C15H21O3+ 1 249.1485 -6.37 + 255.2119 C19H27+ 1 255.2107 4.46 + 257.1916 C18H25O+ 1 257.19 6.36 + 259.2065 C18H27O+ 1 259.2056 3.43 + 265.1945 C20H25+ 1 265.1951 -2.09 + 273.2199 C19H29O+ 1 273.2213 -5.19 + 274.2243 C19H30O+ 1 274.2291 -17.58 + 283.2015 C20H27O+ 1 283.2056 -14.64 + 284.2115 C20H28O+ 1 284.2135 -7.07 + 301.2152 C20H29O2+ 1 301.2162 -3.32 +PK$NUM_PEAK: 96 +PK$PEAK: m/z int. rel.int. + 71.0499 160.7 113 + 71.0851 44 31 + 77.037 45.1 31 + 79.0555 179.5 126 + 81.0701 542.6 382 + 83.0499 417.2 294 + 83.0863 314.2 221 + 91.0537 1303.9 918 + 93.0704 631.3 444 + 94.041 90.7 63 + 95.085 1087.8 766 + 97.1008 175.5 123 + 103.0543 317.1 223 + 105.0701 1210.1 852 + 107.0492 780.1 549 + 107.0836 496.4 349 + 109.0641 236.9 166 + 109.1007 87.2 61 + 115.0538 117.7 82 + 117.0702 613.5 432 + 119.0487 225.6 158 + 119.0856 719.1 506 + 121.0658 465.8 328 + 123.0776 95.6 67 + 129.07 434.2 305 + 129.0918 59 41 + 131.0843 1035.6 729 + 133.065 1417.7 999 + 133.101 533.8 376 + 134.1278 20 14 + 135.0794 232 163 + 141.0702 197.3 139 + 143.0852 715.1 503 + 144.0918 137.1 96 + 145.0657 75.9 53 + 145.1008 357.1 251 + 147.0788 275.1 193 + 147.1174 385.8 271 + 149.063 68.2 48 + 149.097 142 100 + 149.1299 142.7 100 + 155.0864 559.8 394 + 157.0623 68.3 48 + 157.0992 229.1 161 + 158.11 242.9 171 + 159.081 235.3 165 + 159.1169 251.3 177 + 161.0952 133 93 + 161.1316 1403.9 989 + 163.1128 186 131 + 163.1444 80.8 56 + 167.1052 103.2 72 + 169.1007 239.7 168 + 171.1158 205 144 + 173.0951 378.1 266 + 173.1309 257.3 181 + 175.1124 41 28 + 175.1449 21.5 15 + 177.128 157.8 111 + 181.1048 39.3 27 + 183.117 177.7 125 + 185.1332 341.5 240 + 187.11 251 176 + 187.148 187 131 + 188.1525 98 69 + 189.1265 379.3 267 + 189.1617 102.7 72 + 191.1419 430 302 + 195.1175 196.5 138 + 199.1106 91.3 64 + 200.1153 76.5 53 + 203.1112 53.3 37 + 203.143 504.7 355 + 209.1343 268.4 189 + 210.1399 73 51 + 211.148 67.3 47 + 213.1628 339.8 239 + 217.126 196.5 138 + 217.1544 91.3 64 + 217.1919 65 45 + 227.1768 177.6 125 + 231.1743 50.2 35 + 231.2086 95.5 67 + 241.1913 56.8 40 + 245.2224 387 272 + 247.2038 66.1 46 + 249.1469 76.4 53 + 255.2119 123 86 + 257.1916 80.8 56 + 259.2065 95.8 67 + 265.1945 49.4 34 + 273.2199 578.8 407 + 274.2243 147.9 104 + 283.2015 278 195 + 284.2115 224.7 158 + 301.2152 505.3 356 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108312_A098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108312_A098.txt new file mode 100644 index 00000000000..e057a442847 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108312_A098.txt @@ -0,0 +1,132 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108312_A098 +RECORD_TITLE: Prostaglandin A1; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1083 +CH$NAME: Prostaglandin A1 +CH$NAME: 7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H32O4 +CH$EXACT_MASS: 336.2301 +CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O +CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1 +CH$LINK: CAS 14152-28-4 +CH$LINK: CHEBI 15545 +CH$LINK: LIPIDMAPS LMFA03010005 +CH$LINK: PUBCHEM CID:5281912 +CH$LINK: INCHIKEY BGKHCLZFGPIKKU-LDDQNKHRSA-N +CH$LINK: CHEMSPIDER 4445196 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1661 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 301.2168 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.2268 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 62993 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-05r3-7900000000-6c0b706df1ec650af85a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0376 C6H5+ 1 77.0386 -12.34 + 79.0542 C6H7+ 1 79.0542 -0.47 + 81.0692 C6H9+ 1 81.0699 -7.8 + 91.0542 C7H7+ 1 91.0542 -0.05 + 93.0696 C7H9+ 1 93.0699 -2.76 + 95.048 C6H7O+ 1 95.0491 -11.65 + 95.0834 C7H11+ 1 95.0855 -22.89 + 96.0802 C3H12O3+ 1 96.0781 21.94 + 97.0645 C6H9O+ 1 97.0648 -2.91 + 103.0529 C8H7+ 1 103.0542 -12.47 + 104.0607 C8H8+ 1 104.0621 -12.63 + 105.07 C8H9+ 1 105.0699 0.89 + 107.0473 C7H7O+ 1 107.0491 -17.63 + 108.1127 C5H16O2+ 1 108.1145 -16.06 + 109.1024 C8H13+ 1 109.1012 11.24 + 115.0544 C9H7+ 1 115.0542 1.59 + 116.0639 C9H8+ 1 116.0621 15.81 + 117.0692 C9H9+ 1 117.0699 -5.83 + 119.0482 C8H7O+ 1 119.0491 -7.75 + 119.0856 C9H11+ 1 119.0855 0.79 + 121.0628 C8H9O+ 1 121.0648 -16.37 + 121.0991 C9H13+ 1 121.1012 -17.39 + 128.0606 C10H8+ 1 128.0621 -11.4 + 129.0688 C10H9+ 1 129.0699 -8.53 + 131.0471 C9H7O+ 1 131.0491 -15.58 + 131.0834 C10H11+ 1 131.0855 -16.22 + 132.0586 C9H8O+ 1 132.057 12.21 + 133.0646 C9H9O+ 1 133.0648 -1.77 + 135.0783 C9H11O+ 1 135.0804 -16.08 + 142.0753 C11H10+ 1 142.0777 -16.92 + 143.083 C11H11+ 1 143.0855 -17.49 + 144.0541 C10H8O+ 1 144.057 -20.02 + 145.0616 C10H9O+ 1 145.0648 -21.67 + 145.098 C11H13+ 1 145.1012 -22.13 + 146.0712 C10H10O+ 1 146.0726 -9.64 + 147.0818 C10H11O+ 1 147.0804 9.17 + 148.1222 C11H16+ 1 148.1247 -16.41 + 149.1313 C11H17+ 1 149.1325 -7.58 + 161.0959 C11H13O+ 1 161.0961 -1.18 + 173.0943 C12H13O+ 1 173.0961 -10.45 + 211.1445 C16H19+ 1 211.1481 -17.34 + 215.141 C15H19O+ 1 215.143 -9.44 +PK$NUM_PEAK: 42 +PK$PEAK: m/z int. rel.int. + 77.0376 1020.5 418 + 79.0542 2361.1 968 + 81.0692 628.1 257 + 91.0542 2435.5 999 + 93.0696 682 279 + 95.048 55.5 22 + 95.0834 73.9 30 + 96.0802 256.2 105 + 97.0645 296.8 121 + 103.0529 89.1 36 + 104.0607 64 26 + 105.07 2061.3 845 + 107.0473 109.5 44 + 108.1127 15 6 + 109.1024 224.3 91 + 115.0544 653.9 268 + 116.0639 119.8 49 + 117.0692 1081.2 443 + 119.0482 69.1 28 + 119.0856 591.9 242 + 121.0628 449.8 184 + 121.0991 48.2 19 + 128.0606 378.9 155 + 129.0688 707.8 290 + 131.0471 138 56 + 131.0834 379 155 + 132.0586 256 105 + 133.0646 436.3 178 + 135.0783 58.8 24 + 142.0753 189.9 77 + 143.083 262 107 + 144.0541 82.5 33 + 145.0616 96 39 + 145.098 317 130 + 146.0712 165.7 67 + 147.0818 226.9 93 + 148.1222 50.2 20 + 149.1313 125.6 51 + 161.0959 39.2 16 + 173.0943 92.4 37 + 211.1445 60.5 24 + 215.141 157.8 64 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108312_E098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108312_E098.txt new file mode 100644 index 00000000000..d866d814c96 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108312_E098.txt @@ -0,0 +1,230 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108312_E098 +RECORD_TITLE: Prostaglandin A1; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1083 +CH$NAME: Prostaglandin A1 +CH$NAME: 7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H32O4 +CH$EXACT_MASS: 336.2301 +CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O +CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1 +CH$LINK: CAS 14152-28-4 +CH$LINK: CHEBI 15545 +CH$LINK: LIPIDMAPS LMFA03010005 +CH$LINK: PUBCHEM CID:5281912 +CH$LINK: INCHIKEY BGKHCLZFGPIKKU-LDDQNKHRSA-N +CH$LINK: CHEMSPIDER 4445196 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1262 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.181 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 301.2171 +MS$FOCUSED_ION: PRECURSOR_M/Z 319.2268 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 117458 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0udi-1956000000-1a93a4f8b11d81df26c0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0527 C6H7+ 1 79.0542 -18.77 + 81.0689 C6H9+ 1 81.0699 -12.56 + 83.085 C6H11+ 1 83.0855 -5.77 + 91.053 C7H7+ 1 91.0542 -13.47 + 93.0703 C7H9+ 1 93.0699 4.55 + 95.0859 C7H11+ 1 95.0855 3.82 + 97.0649 C6H9O+ 1 97.0648 0.71 + 97.1012 C7H13+ 1 97.1012 0.1 + 99.0787 C6H11O+ 1 99.0804 -18.06 + 105.0696 C8H9+ 1 105.0699 -2.81 + 107.0486 C7H7O+ 1 107.0491 -5.16 + 107.0832 C8H11+ 1 107.0855 -22.05 + 109.0997 C8H13+ 1 109.1012 -13.49 + 116.0617 C9H8+ 1 116.0621 -2.63 + 117.0693 C9H9+ 1 117.0699 -4.94 + 119.0856 C9H11+ 1 119.0855 0.93 + 121.0647 C8H9O+ 1 121.0648 -1.11 + 123.0428 C7H7O2+ 1 123.0441 -10.06 + 123.0776 C8H11O+ 1 123.0804 -23.47 + 125.0949 C8H13O+ 1 125.0961 -9.29 + 129.069 C10H9+ 1 129.0699 -6.58 + 130.0765 C10H10+ 1 130.0777 -9.37 + 131.0879 C10H11+ 1 131.0855 18.35 + 133.0639 C9H9O+ 1 133.0648 -7.03 + 133.0996 C10H13+ 1 133.1012 -11.6 + 135.1166 C10H15+ 1 135.1168 -1.61 + 143.0851 C11H11+ 1 143.0855 -3.28 + 145.0621 C10H9O+ 1 145.0648 -18.42 + 145.1007 C11H13+ 1 145.1012 -3.49 + 147.0807 C10H11O+ 1 147.0804 1.67 + 147.1161 C11H15+ 1 147.1168 -5.23 + 149.0979 C10H13O+ 1 149.0961 11.8 + 151.0771 C9H11O2+ 1 151.0754 11.29 + 157.1006 C12H13+ 1 157.1012 -3.84 + 159.0776 C11H11O+ 1 159.0804 -17.87 + 159.1155 C12H15+ 1 159.1168 -8.33 + 161.0194 C9H5O3+ 1 161.0233 -24.53 + 161.1333 C12H17+ 1 161.1325 4.9 + 167.0816 C13H11+ 1 167.0855 -23.5 + 168.0896 C13H12+ 1 168.0934 -22.56 + 169.1019 C13H13+ 1 169.1012 4.41 + 171.0787 C12H11O+ 1 171.0804 -9.98 + 171.1145 C13H15+ 1 171.1168 -13.88 + 173.1318 C13H17+ 1 173.1325 -4.06 + 175.1123 C12H15O+ 1 175.1117 3.06 + 177.1291 C12H17O+ 1 177.1274 9.86 + 178.132 C12H18O+ 1 178.1352 -18.22 + 181.1009 C14H13+ 1 181.1012 -1.49 + 185.0988 C13H13O+ 1 185.0961 14.52 + 185.1346 C14H17+ 1 185.1325 11.34 + 186.1384 C14H18+ 1 186.1403 -10.43 + 187.0717 C12H11O2+ 1 187.0754 -19.61 + 187.1479 C14H19+ 1 187.1481 -1.38 + 189.128 C13H17O+ 1 189.1274 3.07 + 191.1417 C13H19O+ 1 191.143 -6.86 + 193.1246 C12H17O2+ 1 193.1223 11.76 + 195.1149 C15H15+ 1 195.1168 -9.69 + 199.1482 C15H19+ 1 199.1481 0.5 + 201.1295 C14H17O+ 1 201.1274 10.52 + 201.1593 C15H21+ 1 201.1638 -22.32 + 203.1422 C14H19O+ 1 203.143 -4.03 + 203.1809 C15H23+ 1 203.1794 7.03 + 205.1192 C13H17O2+ 1 205.1223 -15.24 + 209.1305 C16H17+ 1 209.1325 -9.56 + 213.1312 C15H17O+ 1 213.1274 18.02 + 213.1595 C16H21+ 1 213.1638 -20.08 + 215.1809 C16H23+ 1 215.1794 7.03 + 216.1473 C15H20O+ 1 216.1509 -16.33 + 217.1581 C15H21O+ 1 217.1587 -2.94 + 224.1521 C17H20+ 1 224.156 -17.36 + 227.1401 C16H19O+ 1 227.143 -12.93 + 228.1518 C16H20O+ 1 228.1509 4.02 + 229.16 C16H21O+ 1 229.1587 5.57 + 231.1758 C16H23O+ 1 231.1743 6.37 + 232.143 C15H20O2+ 1 232.1458 -11.83 + 233.1506 C15H21O2+ 1 233.1536 -12.75 + 236.154 C18H20+ 1 236.156 -8.26 + 239.1812 C18H23+ 1 239.1794 7.5 + 241.1583 C17H21O+ 1 241.1587 -1.45 + 241.1971 C18H25+ 1 241.1951 8.53 + 245.153 C16H21O2+ 1 245.1536 -2.31 + 245.225 C18H29+ 1 245.2264 -5.79 + 255.2104 C19H27+ 1 255.2107 -1.22 + 259.1688 C17H23O2+ 1 259.1693 -1.62 + 259.2041 C18H27O+ 1 259.2056 -6.08 + 265.1916 C20H25+ 1 265.1951 -13.29 + 273.2209 C19H29O+ 1 273.2213 -1.51 + 283.2038 C20H27O+ 1 283.2056 -6.6 + 301.217 C20H29O2+ 1 301.2162 2.76 + 302.2202 C20H30O2+ 1 302.224 -12.72 + 319.2273 C20H31O3+ 1 319.2268 1.54 +PK$NUM_PEAK: 91 +PK$PEAK: m/z int. rel.int. + 79.0527 84 10 + 81.0689 729.1 93 + 83.085 69.6 8 + 91.053 295.6 37 + 93.0703 346.6 44 + 95.0859 779.5 99 + 97.0649 126 16 + 97.1012 96.6 12 + 99.0787 115.2 14 + 105.0696 679.2 86 + 107.0486 68.9 8 + 107.0832 140.3 17 + 109.0997 126.6 16 + 116.0617 103.1 13 + 117.0693 143.3 18 + 119.0856 475.2 60 + 121.0647 172.1 22 + 123.0428 133.1 17 + 123.0776 74.4 9 + 125.0949 52.4 6 + 129.069 361.5 46 + 130.0765 102.2 13 + 131.0879 188.4 24 + 133.0639 448 57 + 133.0996 100 12 + 135.1166 587.6 75 + 143.0851 340.2 43 + 145.0621 76.6 9 + 145.1007 553.6 70 + 147.0807 645.2 82 + 147.1161 652.9 83 + 149.0979 55.9 7 + 151.0771 86 11 + 157.1006 554.1 70 + 159.0776 47.4 6 + 159.1155 441.2 56 + 161.0194 231.3 29 + 161.1333 497.7 63 + 167.0816 36.1 4 + 168.0896 80.3 10 + 169.1019 79.5 10 + 171.0787 91 11 + 171.1145 524.9 67 + 173.1318 599.8 76 + 175.1123 375 47 + 177.1291 548 70 + 178.132 197.7 25 + 181.1009 87 11 + 185.0988 186.1 23 + 185.1346 341.5 43 + 186.1384 154.7 19 + 187.0717 41.4 5 + 187.1479 179.1 22 + 189.128 258.8 33 + 191.1417 1231.8 157 + 193.1246 56.2 7 + 195.1149 48 6 + 199.1482 244 31 + 201.1295 137.7 17 + 201.1593 57.5 7 + 203.1422 1111.7 142 + 203.1809 69.1 8 + 205.1192 105.4 13 + 209.1305 253.5 32 + 213.1312 133.5 17 + 213.1595 168.1 21 + 215.1809 91 11 + 216.1473 113.6 14 + 217.1581 292.4 37 + 224.1521 94.2 12 + 227.1401 109.8 14 + 228.1518 22.1 2 + 229.16 41.6 5 + 231.1758 93.9 12 + 232.143 134 17 + 233.1506 59.8 7 + 236.154 53.2 6 + 239.1812 42.1 5 + 241.1583 95.1 12 + 241.1971 124.7 15 + 245.153 199 25 + 245.225 97.3 12 + 255.2104 702.8 89 + 259.1688 34.5 4 + 259.2041 45.1 5 + 265.1916 193 24 + 273.2209 1667.7 213 + 283.2038 1202.4 153 + 301.217 7811.1 999 + 302.2202 1233.7 157 + 319.2273 973.1 124 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108316_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108316_2347.txt new file mode 100644 index 00000000000..b072bbe5ad3 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108316_2347.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108316_2347 +RECORD_TITLE: Prostaglandin A1; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1083 +CH$NAME: Prostaglandin A1 +CH$NAME: 7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H32O4 +CH$EXACT_MASS: 336.2301 +CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O +CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1 +CH$LINK: CAS 14152-28-4 +CH$LINK: CHEBI 15545 +CH$LINK: LIPIDMAPS LMFA03010005 +CH$LINK: PUBCHEM CID:5281912 +CH$LINK: INCHIKEY BGKHCLZFGPIKKU-LDDQNKHRSA-N +CH$LINK: CHEMSPIDER 4445196 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 91-269 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 301.2168 +MS$FOCUSED_ION: PRECURSOR_M/Z 359.2193 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5604 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0006-9440000000-6389aa107b497144389e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0547 C7H7+ 1 91.0542 4.92 + 171.065 C8H11O4+ 2 171.0652 -1.28 + 172.1103 C9H16O3+ 2 172.1094 5.33 + 198.1298 C11H18O3+ 1 198.125 24.11 + 198.2219 C10H30O3+ 1 198.2189 14.96 + 201.0381 C15H5O+ 1 201.0335 22.74 + 235.0958 C13H15O4+ 2 235.0965 -3 + 257.0731 C13H14NaO4+ 1 257.0784 -20.71 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 91.0547 818.7 999 + 171.065 30 36 + 172.1103 72.5 88 + 198.1298 76.4 93 + 198.2219 209.2 255 + 201.0381 145 176 + 235.0958 122.4 149 + 257.0731 138.2 168 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108316_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108316_9EE2.txt new file mode 100644 index 00000000000..0365e32e623 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108316_9EE2.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108316_9EE2 +RECORD_TITLE: Prostaglandin A1; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1083 +CH$NAME: Prostaglandin A1 +CH$NAME: 7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H32O4 +CH$EXACT_MASS: 336.2301 +CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O +CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1 +CH$LINK: CAS 14152-28-4 +CH$LINK: CHEBI 15545 +CH$LINK: LIPIDMAPS LMFA03010005 +CH$LINK: PUBCHEM CID:5281912 +CH$LINK: INCHIKEY BGKHCLZFGPIKKU-LDDQNKHRSA-N +CH$LINK: CHEMSPIDER 4445196 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 135-1314 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.181 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 301.2171 +MS$FOCUSED_ION: PRECURSOR_M/Z 359.2193 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 94669 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0009000000-92a03e25ff68c8b45dea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 135.0634 C3H12NaO4+ 2 135.0628 4.36 + 258.1001 C17H15NaO+ 2 258.1015 -5.42 + 341.2011 C20H30NaO3+ 1 341.2087 -22.31 + 359.2197 C20H32NaO4+ 1 359.2193 1.28 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 135.0634 174.1 7 + 258.1001 106.3 4 + 341.2011 453.3 19 + 359.2197 22843 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108316_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108316_CC60.txt new file mode 100644 index 00000000000..9aa8369064e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108316_CC60.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108316_CC60 +RECORD_TITLE: Prostaglandin A1; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1083 +CH$NAME: Prostaglandin A1 +CH$NAME: 7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H32O4 +CH$EXACT_MASS: 336.2301 +CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O +CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1 +CH$LINK: CAS 14152-28-4 +CH$LINK: CHEBI 15545 +CH$LINK: LIPIDMAPS LMFA03010005 +CH$LINK: PUBCHEM CID:5281912 +CH$LINK: INCHIKEY BGKHCLZFGPIKKU-LDDQNKHRSA-N +CH$LINK: CHEMSPIDER 4445196 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 91-361 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.184 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 301.2171 +MS$FOCUSED_ION: PRECURSOR_M/Z 359.2193 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13766 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-1019000000-28cb9938e54c86df7534 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0539 C7H7+ 2 91.0542 -3.62 + 117.0701 C9H9+ 2 117.0699 1.83 + 149.083 C6H13O4+ 1 149.0808 14.31 + 209.0634 C14H9O2+ 1 209.0597 17.63 + 211.1324 C12H19O3+ 2 211.1329 -2.14 + 213.0724 C17H9+ 2 213.0699 11.65 + 341.2095 C20H30NaO3+ 1 341.2087 2.22 + 342.2082 C20H31NaO3+ 1 342.2165 -24.41 + 359.2206 C20H32NaO4+ 1 359.2193 3.64 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 91.0539 339.1 134 + 117.0701 68.4 27 + 149.083 67.2 26 + 209.0634 77.5 30 + 211.1324 159.9 63 + 213.0724 98 38 + 341.2095 134 53 + 342.2082 26.1 10 + 359.2206 2523.3 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108326_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108326_9C9C.txt new file mode 100644 index 00000000000..b5f24018de8 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108326_9C9C.txt @@ -0,0 +1,128 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108326_9C9C +RECORD_TITLE: Prostaglandin A1; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1083 +CH$NAME: Prostaglandin A1 +CH$NAME: 7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H32O4 +CH$EXACT_MASS: 336.2301 +CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O +CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1 +CH$LINK: CAS 14152-28-4 +CH$LINK: CHEBI 15545 +CH$LINK: LIPIDMAPS LMFA03010005 +CH$LINK: PUBCHEM CID:5281912 +CH$LINK: INCHIKEY BGKHCLZFGPIKKU-LDDQNKHRSA-N +CH$LINK: CHEMSPIDER 4445196 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1534 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.169 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 317.2129 +MS$FOCUSED_ION: PRECURSOR_M/Z 335.2228 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37486 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-06si-2900000000-18e21915c5440cf8c768 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.0267 C5H4O- 1 80.0268 -1.25 + 81.0338 C5H5O- 1 81.0346 -10.3 + 83.0501 C5H7O- 1 83.0502 -1.4 + 85.0663 C5H9O- 1 85.0659 4.74 + 95.0489 C6H7O- 1 95.0502 -14.09 + 106.0414 C7H6O- 1 106.0424 -9.13 + 107.0487 C7H7O- 1 107.0502 -14.68 + 109.0668 C7H9O- 1 109.0659 8.29 + 113.098 C7H13O- 1 113.0972 7.08 + 120.0605 C8H8O- 1 120.0581 20.67 + 121.0641 C8H9O- 1 121.0659 -14.63 + 128.06 C10H8- 1 128.0631 -24.69 + 130.0425 C9H6O- 1 130.0424 0.87 + 131.0471 C9H7O- 1 131.0502 -24.12 + 133.0676 C9H9O- 1 133.0659 12.93 + 135.0805 C9H11O- 1 135.0815 -7.97 + 137.1 C9H13O- 1 137.0972 20.66 + 143.0851 C11H11- 1 143.0866 -10.63 + 144.0607 C10H8O- 1 144.0581 18.5 + 145.0668 C10H9O- 1 145.0659 6.04 + 148.0867 C10H12O- 1 148.0894 -18.28 + 149.0972 C10H13O- 1 149.0972 -0.08 + 157.0677 C11H9O- 1 157.0659 11.74 + 159.0841 C11H11O- 1 159.0815 16.08 + 160.0861 C11H12O- 1 160.0894 -20.55 + 161.0964 C11H13O- 1 161.0972 -5.05 + 163.1144 C11H15O- 1 163.1128 9.3 + 173.1323 C13H17- 1 173.1336 -7.12 + 175.111 C12H15O- 1 175.1128 -10.63 + 177.1266 C12H17O- 1 177.1285 -10.48 + 179.1457 C12H19O- 1 179.1441 8.54 + 187.1114 C13H15O- 1 187.1128 -7.93 + 189.1279 C13H17O- 1 189.1285 -3.02 + 190.1347 C13H18O- 1 190.1363 -8.7 + 191.1431 C13H19O- 1 191.1441 -5.21 + 203.149 C14H19O- 1 203.1441 23.83 + 209.1158 C12H17O3- 1 209.1183 -12.02 + 215.1415 C15H19O- 1 215.1441 -12.21 + 259.1313 C16H19O3- 1 259.134 -10.13 + 281.1897 C20H25O- 1 281.1911 -4.93 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 80.0267 702.8 852 + 81.0338 401.4 486 + 83.0501 204.8 248 + 85.0663 114.1 138 + 95.0489 210 254 + 106.0414 539.2 653 + 107.0487 78.4 95 + 109.0668 823.8 999 + 113.098 680.2 824 + 120.0605 143.9 174 + 121.0641 176.5 213 + 128.06 46 55 + 130.0425 257 311 + 131.0471 278.3 337 + 133.0676 69 83 + 135.0805 270.3 327 + 137.1 38 46 + 143.0851 101.1 122 + 144.0607 62.6 75 + 145.0668 68.6 83 + 148.0867 17.7 21 + 149.0972 160 193 + 157.0677 125.1 151 + 159.0841 75.1 91 + 160.0861 105 127 + 161.0964 35.3 42 + 163.1144 284 344 + 173.1323 45.1 54 + 175.111 76.5 92 + 177.1266 255.2 309 + 179.1457 48.5 58 + 187.1114 48.8 59 + 189.1279 113.8 137 + 190.1347 34.9 42 + 191.1431 61 73 + 203.149 88 106 + 209.1158 245.2 297 + 215.1415 45.1 54 + 259.1313 54.6 66 + 281.1897 69.6 84 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108327_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108327_9CB7.txt new file mode 100644 index 00000000000..7f53da692e1 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108327_9CB7.txt @@ -0,0 +1,150 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108327_9CB7 +RECORD_TITLE: Prostaglandin A1; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1083 +CH$NAME: Prostaglandin A1 +CH$NAME: 7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H32O4 +CH$EXACT_MASS: 336.2301 +CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O +CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1 +CH$LINK: CAS 14152-28-4 +CH$LINK: CHEBI 15545 +CH$LINK: LIPIDMAPS LMFA03010005 +CH$LINK: PUBCHEM CID:5281912 +CH$LINK: INCHIKEY BGKHCLZFGPIKKU-LDDQNKHRSA-N +CH$LINK: CHEMSPIDER 4445196 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 80-1668 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.164 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 317.2121 +MS$FOCUSED_ION: PRECURSOR_M/Z 335.2228 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 492623 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014r-0159000000-f8a9aee3134974d33de1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0647 C6H9O- 1 97.0659 -12.55 + 106.0409 C7H6O- 1 106.0424 -13.87 + 107.0507 C7H7O- 1 107.0502 3.88 + 107.0859 C8H11- 1 107.0866 -7.19 + 109.0643 C7H9O- 1 109.0659 -14.62 + 113.0958 C7H13O- 1 113.0972 -12.26 + 121.0684 C8H9O- 1 121.0659 20.96 + 123.0806 C8H11O- 1 123.0815 -7.79 + 125.0578 C7H9O2- 1 125.0608 -24.36 + 135.0786 C9H11O- 1 135.0815 -21.55 + 137.096 C9H13O- 1 137.0972 -8.37 + 149.0962 C10H13O- 1 149.0972 -6.3 + 162.1049 C11H14O- 1 162.105 -0.94 + 163.1103 C11H15O- 1 163.1128 -15.38 + 165.1642 C12H21- 1 165.1649 -4.29 + 169.158 C11H21O- 1 169.1598 -10.59 + 171.1166 C13H15- 1 171.1179 -7.73 + 174.1039 C12H14O- 1 174.105 -6.43 + 174.1373 C13H18- 1 174.1414 -23.79 + 177.1281 C12H17O- 1 177.1285 -2.03 + 181.1231 C11H17O2- 1 181.1234 -1.63 + 184.0912 C13H12O- 1 184.0894 10.05 + 185.118 C10H17O3- 1 185.1183 -1.77 + 188.1202 C13H16O- 1 188.1207 -2.49 + 191.144 C13H19O- 1 191.1441 -0.54 + 193.162 C13H21O- 1 193.1598 11.25 + 195.1359 C12H19O2- 1 195.1391 -16.11 + 197.1151 C11H17O3- 1 197.1183 -16.25 + 199.1125 C14H15O- 1 199.1128 -1.6 + 202.1354 C14H18O- 1 202.1363 -4.63 + 203.146 C14H19O- 1 203.1441 9.19 + 209.1183 C12H17O3- 1 209.1183 -0.15 + 215.142 C15H19O- 1 215.1441 -9.8 + 217.1198 C14H17O2- 1 217.1234 -16.41 + 218.1273 C14H18O2- 1 218.1312 -18.16 + 219.176 C15H23O- 1 219.1754 2.36 + 220.1812 C15H24O- 1 220.1833 -9.41 + 221.1175 C13H17O3- 1 221.1183 -3.82 + 223.1332 C13H19O3- 1 223.134 -3.26 + 235.1337 C14H19O3- 1 235.134 -0.95 + 236.1766 C15H24O2- 1 236.1782 -6.76 + 237.1504 C14H21O3- 1 237.1496 3.19 + 245.1871 C17H25O- 1 245.1911 -16.26 + 273.2221 C19H29O- 1 273.2224 -1.05 + 274.2242 C19H30O- 1 274.2302 -22.09 + 275.2017 C18H27O2- 1 275.2017 0.18 + 299.201 C20H27O2- 1 299.2017 -2.2 + 317.2122 C20H29O3- 1 317.2122 -0.05 + 318.215 C20H30O3- 1 318.22 -15.73 + 319.2233 C20H31O3- 1 319.2279 -14.35 + 335.2218 C20H31O4- 1 335.2228 -2.93 +PK$NUM_PEAK: 51 +PK$PEAK: m/z int. rel.int. + 97.0647 227 5 + 106.0409 76.9 1 + 107.0507 100.6 2 + 107.0859 158.2 3 + 109.0643 815.9 20 + 113.0958 1486.6 37 + 121.0684 85.7 2 + 123.0806 486.8 12 + 125.0578 224.4 5 + 135.0786 46 1 + 137.096 588.9 14 + 149.0962 74.5 1 + 162.1049 84.1 2 + 163.1103 119.7 2 + 165.1642 218.1 5 + 169.158 41 1 + 171.1166 54.9 1 + 174.1039 115.1 2 + 174.1373 53.3 1 + 177.1281 435.7 10 + 181.1231 112.3 2 + 184.0912 51.6 1 + 185.118 384.3 9 + 188.1202 47.3 1 + 191.144 1610.6 40 + 193.162 151.2 3 + 195.1359 119.5 2 + 197.1151 185.6 4 + 199.1125 176.5 4 + 202.1354 110.5 2 + 203.146 72.6 1 + 209.1183 1961.2 48 + 215.142 70 1 + 217.1198 140.2 3 + 218.1273 103.9 2 + 219.176 710.8 17 + 220.1812 185.7 4 + 221.1175 2672.9 66 + 223.1332 1157 28 + 235.1337 15897.3 396 + 236.1766 147.2 3 + 237.1504 83 2 + 245.1871 232.4 5 + 273.2221 7830.6 195 + 274.2242 923.8 23 + 275.2017 163.4 4 + 299.201 191.2 4 + 317.2122 40088.7 999 + 318.215 4092.3 101 + 319.2233 54.4 1 + 335.2218 9169.6 228 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108327_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108327_B8BB.txt new file mode 100644 index 00000000000..57d9cf70a5a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108327_B8BB.txt @@ -0,0 +1,256 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108327_B8BB +RECORD_TITLE: Prostaglandin A1; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1083 +CH$NAME: Prostaglandin A1 +CH$NAME: 7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H32O4 +CH$EXACT_MASS: 336.2301 +CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O +CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1 +CH$LINK: CAS 14152-28-4 +CH$LINK: CHEBI 15545 +CH$LINK: LIPIDMAPS LMFA03010005 +CH$LINK: PUBCHEM CID:5281912 +CH$LINK: INCHIKEY BGKHCLZFGPIKKU-LDDQNKHRSA-N +CH$LINK: CHEMSPIDER 4445196 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1685 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.164 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 317.2131 +MS$FOCUSED_ION: PRECURSOR_M/Z 335.2228 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 278204 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00dr-0692000000-e1b0807bf605cc0a83de +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0703 C6H9- 1 81.071 -8.41 + 83.0506 C5H7O- 1 83.0502 4.86 + 85.0675 C5H9O- 1 85.0659 19.29 + 85.1039 C6H13- 1 85.1023 19.38 + 91.054 C7H7- 1 91.0553 -14.53 + 95.0501 C6H7O- 1 95.0502 -1.6 + 97.0642 C6H9O- 1 97.0659 -17.36 + 98.0937 C3H14O3- 1 98.0948 -11.63 + 106.0413 C7H6O- 1 106.0424 -10.48 + 107.049 C7H7O- 1 107.0502 -11.21 + 109.03 C6H5O2- 1 109.0295 4.65 + 109.0662 C7H9O- 1 109.0659 2.64 + 111.0831 C7H11O- 1 111.0815 14.33 + 113.0974 C7H13O- 1 113.0972 1.57 + 120.0582 C8H8O- 1 120.0581 1.44 + 121.0653 C8H9O- 1 121.0659 -5.18 + 123.0815 C8H11O- 1 123.0815 -0.01 + 125.0582 C7H9O2- 1 125.0608 -20.65 + 131.0473 C9H7O- 1 131.0502 -22.72 + 135.0805 C9H11O- 1 135.0815 -7.78 + 137.0966 C9H13O- 1 137.0972 -4.35 + 147.0821 C10H11O- 1 147.0815 3.79 + 147.1153 C11H15- 1 147.1179 -18.17 + 149.0963 C10H13O- 1 149.0972 -6.13 + 157.0621 C11H9O- 1 157.0659 -23.89 + 157.0872 C8H13O3- 1 157.087 1.25 + 159.1024 C8H15O3- 1 159.1027 -1.77 + 160.0886 C11H12O- 1 160.0894 -4.52 + 161.1004 C11H13O- 1 161.0972 19.68 + 161.131 C12H17- 1 161.1336 -15.83 + 162.104 C11H14O- 1 162.105 -6.16 + 163.1144 C11H15O- 1 163.1128 9.73 + 165.1296 C11H17O- 1 165.1285 6.65 + 165.1635 C12H21- 1 165.1649 -8.15 + 172.0156 C10H4O3- 1 172.0166 -5.95 + 174.1028 C12H14O- 1 174.105 -12.92 + 174.1401 C13H18- 1 174.1414 -7.26 + 177.1284 C12H17O- 1 177.1285 -0.68 + 178.1025 C11H14O2- 1 178.0999 14.17 + 179.1049 C11H15O2- 1 179.1078 -16.02 + 179.1448 C12H19O- 1 179.1441 3.42 + 185.094 C13H13O- 1 185.0972 -17.3 + 185.1211 C10H17O3- 1 185.1183 15.21 + 186.1291 C10H18O3- 1 186.1261 15.67 + 187.1136 C13H15O- 1 187.1128 4.09 + 188.1224 C13H16O- 1 188.1207 9.27 + 189.1282 C13H17O- 1 189.1285 -1.29 + 190.1353 C13H18O- 1 190.1363 -5.17 + 191.1441 C13H19O- 1 191.1441 -0.21 + 192.1485 C13H20O- 1 192.152 -17.93 + 192.1774 C10H24O3- 1 192.1731 22.54 + 193.1578 C13H21O- 1 193.1598 -10.25 + 197.1136 C11H17O3- 1 197.1183 -23.86 + 199.1121 C14H15O- 1 199.1128 -3.46 + 202.1396 C14H18O- 1 202.1363 16.19 + 203.1096 C13H15O2- 1 203.1078 9.04 + 205.0893 C12H13O3- 1 205.087 11.04 + 205.1578 C14H21O- 1 205.1598 -9.75 + 206.131 C13H18O2- 1 206.1312 -1.28 + 207.1043 C12H15O3- 1 207.1027 7.79 + 209.1197 C12H17O3- 1 209.1183 6.51 + 210.1226 C12H18O3- 1 210.1261 -16.73 + 210.2229 C11H30O3- 1 210.22 13.6 + 214.0745 C17H10- 1 214.0788 -20.18 + 215.1459 C15H19O- 1 215.1441 8.06 + 217.1215 C14H17O2- 1 217.1234 -8.86 + 217.1911 C16H25- 1 217.1962 -23.28 + 219.1383 C14H19O2- 1 219.1391 -3.64 + 219.176 C15H23O- 1 219.1754 2.61 + 221.1186 C13H17O3- 1 221.1183 1.24 + 222.121 C13H18O3- 1 222.1261 -22.97 + 223.1337 C13H19O3- 1 223.134 -1.27 + 224.1404 C13H20O3- 1 224.1418 -6.29 + 229.121 C15H17O2- 1 229.1234 -10.45 + 231.1021 C14H15O3- 1 231.1027 -2.37 + 231.1725 C16H23O- 1 231.1754 -12.51 + 231.2143 C17H27- 1 231.2118 10.84 + 232.1812 C16H24O- 1 232.1833 -8.96 + 233.1199 C14H17O3- 1 233.1183 6.82 + 235.1346 C14H19O3- 1 235.134 2.64 + 236.138 C14H20O3- 1 236.1418 -16.19 + 236.9937 C17HO2- 1 236.9982 -18.88 + 237.1138 C13H17O4- 1 237.1132 2.53 + 243.1753 C17H23O- 1 243.1754 -0.66 + 245.1904 C17H25O- 1 245.1911 -2.81 + 249.1315 C18H17O- 1 249.1285 12.25 + 253.2174 C16H29O2- 1 253.2173 0.51 + 255.2113 C19H27- 1 255.2118 -1.92 + 256.1656 C14H24O4- 1 256.168 -9.35 + 257.1886 C18H25O- 1 257.1911 -9.8 + 261.1481 C16H21O3- 1 261.1496 -5.66 + 271.2077 C19H27O- 1 271.2067 3.43 + 273.2227 C19H29O- 1 273.2224 1.01 + 274.2237 C19H30O- 1 274.2302 -23.86 + 275.2007 C18H27O2- 1 275.2017 -3.42 + 281.1886 C20H25O- 1 281.1911 -8.98 + 287.1637 C18H23O3- 1 287.1653 -5.31 + 289.2126 C19H29O2- 1 289.2173 -16.16 + 297.0515 C20H9O3- 1 297.0557 -14.32 + 299.2038 C20H27O2- 1 299.2017 7.16 + 315.1951 C20H27O3- 1 315.1966 -4.79 + 317.2125 C20H29O3- 1 317.2122 0.82 + 318.2153 C20H30O3- 1 318.22 -15.02 + 335.2232 C20H31O4- 1 335.2228 1.23 +PK$NUM_PEAK: 104 +PK$PEAK: m/z int. rel.int. + 81.0703 223.5 31 + 83.0506 945.3 134 + 85.0675 325 46 + 85.1039 29.4 4 + 91.054 79.6 11 + 95.0501 922.6 131 + 97.0642 42.2 5 + 98.0937 46.2 6 + 106.0413 350.6 49 + 107.049 225.7 32 + 109.03 179.5 25 + 109.0662 1112.5 158 + 111.0831 434.2 61 + 113.0974 2962.2 420 + 120.0582 73.8 10 + 121.0653 726.5 103 + 123.0815 1026.4 145 + 125.0582 190.9 27 + 131.0473 235 33 + 135.0805 245.5 34 + 137.0966 1148.1 163 + 147.0821 152.2 21 + 147.1153 81.1 11 + 149.0963 411.7 58 + 157.0621 142.2 20 + 157.0872 41.2 5 + 159.1024 19.9 2 + 160.0886 90.9 12 + 161.1004 116.7 16 + 161.131 21 2 + 162.104 167.7 23 + 163.1144 1058.8 150 + 165.1296 61 8 + 165.1635 124.7 17 + 172.0156 75 10 + 174.1028 256.4 36 + 174.1401 30.4 4 + 177.1284 1726.1 245 + 178.1025 193.1 27 + 179.1049 69 9 + 179.1448 56.7 8 + 185.094 42 5 + 185.1211 131.6 18 + 186.1291 60.8 8 + 187.1136 201.9 28 + 188.1224 173.5 24 + 189.1282 691.7 98 + 190.1353 36 5 + 191.1441 3335 473 + 192.1485 319.5 45 + 192.1774 53 7 + 193.1578 161.7 22 + 197.1136 116.1 16 + 199.1121 708.6 100 + 202.1396 128.6 18 + 203.1096 184.3 26 + 205.0893 127.7 18 + 205.1578 162 23 + 206.131 57.7 8 + 207.1043 73.4 10 + 209.1197 2243 318 + 210.1226 193.5 27 + 210.2229 16 2 + 214.0745 82.6 11 + 215.1459 128.9 18 + 217.1215 285.2 40 + 217.1911 160.1 22 + 219.1383 74.7 10 + 219.176 750 106 + 221.1186 2874.7 408 + 222.121 242 34 + 223.1337 2713.4 385 + 224.1404 153.8 21 + 229.121 37.2 5 + 231.1021 177.6 25 + 231.1725 141.3 20 + 231.2143 86.2 12 + 232.1812 82.7 11 + 233.1199 61.1 8 + 235.1346 5868 833 + 236.138 387.4 55 + 236.9937 40.2 5 + 237.1138 61.6 8 + 243.1753 255.3 36 + 245.1904 865.9 123 + 249.1315 79.5 11 + 253.2174 174.1 24 + 255.2113 118.4 16 + 256.1656 29 4 + 257.1886 118.2 16 + 261.1481 31.4 4 + 271.2077 170.1 24 + 273.2227 7030.5 999 + 274.2237 732.2 104 + 275.2007 800.8 113 + 281.1886 139.4 19 + 287.1637 52.2 7 + 289.2126 137.1 19 + 297.0515 16 2 + 299.2038 492.3 69 + 315.1951 43 6 + 317.2125 6254.7 888 + 318.2153 343 48 + 335.2232 370 52 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108341_CB20.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108341_CB20.txt new file mode 100644 index 00000000000..bc4ffd16373 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108341_CB20.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108341_CB20 +RECORD_TITLE: Prostaglandin A1; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Cl]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1083 +CH$NAME: Prostaglandin A1 +CH$NAME: 7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H32O4 +CH$EXACT_MASS: 336.2301 +CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O +CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1 +CH$LINK: CAS 14152-28-4 +CH$LINK: CHEBI 15545 +CH$LINK: LIPIDMAPS LMFA03010005 +CH$LINK: PUBCHEM CID:5281912 +CH$LINK: INCHIKEY BGKHCLZFGPIKKU-LDDQNKHRSA-N +CH$LINK: CHEMSPIDER 4445196 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 89-1698 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.258 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 317.2132 +MS$FOCUSED_ION: PRECURSOR_M/Z 371.1995 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13160 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-1290000000-fa06aadbf62d630eb986 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.041 C7H5- 1 89.0397 15.24 + 134.1794 C6H27Cl- 1 134.1807 -9.82 + 148.1029 C8H17Cl- 1 148.1024 3.09 + 149.0051 C11HO- 1 149.0033 12.09 + 149.0396 C12H5- 2 149.0397 -0.57 + 223.0271 C15H8Cl- 1 223.032 -21.99 + 224.0266 C17H4O- 2 224.0268 -0.93 + 324.0865 C20H17ClO2- 1 324.0923 -17.9 + 339.041 C19H12ClO4- 1 339.043 -5.89 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 89.041 248.2 222 + 134.1794 40.1 35 + 148.1029 34.9 31 + 149.0051 196.1 175 + 149.0396 14.9 13 + 223.0271 1114.4 999 + 224.0266 120.9 108 + 324.0865 90.1 80 + 339.041 32.4 29 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108342_571D.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108342_571D.txt new file mode 100644 index 00000000000..73a0f314088 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108342_571D.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108342_571D +RECORD_TITLE: Prostaglandin A1; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Cl]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1083 +CH$NAME: Prostaglandin A1 +CH$NAME: 7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H32O4 +CH$EXACT_MASS: 336.2301 +CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O +CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1 +CH$LINK: CAS 14152-28-4 +CH$LINK: CHEBI 15545 +CH$LINK: LIPIDMAPS LMFA03010005 +CH$LINK: PUBCHEM CID:5281912 +CH$LINK: INCHIKEY BGKHCLZFGPIKKU-LDDQNKHRSA-N +CH$LINK: CHEMSPIDER 4445196 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 88-1563 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.237 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 317.2126 +MS$FOCUSED_ION: PRECURSOR_M/Z 371.1995 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16163 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-1090000000-97b1d3c1fef5dbf99711 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.041 C7H5- 1 89.0397 15.28 + 147.0829 C10H11O- 2 147.0815 8.95 + 223.0277 C15H8Cl- 1 223.032 -19.43 + 223.1292 C14H20Cl- 2 223.1259 14.64 + 311.159 C20H23O3- 1 311.1653 -20.03 + 335.2242 C20H31O4- 1 335.2228 4.2 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 89.041 151.3 126 + 147.0829 23 19 + 223.0277 1196.8 999 + 223.1292 70.2 58 + 311.159 95.3 79 + 335.2242 24.8 20 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108344_C0B4.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108344_C0B4.txt new file mode 100644 index 00000000000..f976b01744e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108344_C0B4.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108344_C0B4 +RECORD_TITLE: Prostaglandin A1; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Cl]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1083 +CH$NAME: Prostaglandin A1 +CH$NAME: 7-[(1R,2S)-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopent-3-en-1-yl]heptanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H32O4 +CH$EXACT_MASS: 336.2301 +CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)O)O +CH$IUPAC: InChI=1S/C20H32O4/c1-2-3-6-9-17(21)14-12-16-13-15-19(22)18(16)10-7-4-5-8-11-20(23)24/h12-18,21H,2-11H2,1H3,(H,23,24)/b14-12+/t16-,17-,18+/m0/s1 +CH$LINK: CAS 14152-28-4 +CH$LINK: CHEBI 15545 +CH$LINK: LIPIDMAPS LMFA03010005 +CH$LINK: PUBCHEM CID:5281912 +CH$LINK: INCHIKEY BGKHCLZFGPIKKU-LDDQNKHRSA-N +CH$LINK: CHEMSPIDER 4445196 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1646 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.219 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 317.2126 +MS$FOCUSED_ION: PRECURSOR_M/Z 371.1995 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Cl]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12175 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-0090000000-2b9cd50e34c07b2359f1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.1354 C6H17- 1 89.1336 20.08 + 109.161 C6H21O- 1 109.1598 11.22 + 222.9992 C14H4ClO- 2 222.9956 15.92 + 223.0274 C15H8Cl- 1 223.032 -20.85 + 223.0751 C9H16ClO4- 2 223.0743 3.64 + 223.1529 C17H19- 1 223.1492 16.56 + 282.9587 C18ClO2- 1 282.9592 -2.04 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 89.1354 27.5 52 + 109.161 75 143 + 222.9992 74.2 141 + 223.0274 522.9 999 + 223.0751 33.2 63 + 223.1529 46.7 89 + 282.9587 20.3 38 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108412_1273.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108412_1273.txt new file mode 100644 index 00000000000..890000f2ffb --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108412_1273.txt @@ -0,0 +1,222 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108412_1273 +RECORD_TITLE: Prostaglandin E1; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1084 +CH$NAME: Prostaglandin E1 +CH$NAME: Alprostadil +CH$NAME: 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H34O5 +CH$EXACT_MASS: 354.2406 +CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O +CH$IUPAC: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 +CH$LINK: CAS 745-65-3 +CH$LINK: CHEBI 15544 +CH$LINK: KEGG D00180 +CH$LINK: LIPIDMAPS LMFA03010134 +CH$LINK: PUBCHEM CID:5280723 +CH$LINK: INCHIKEY GMVPRGQOIOIIMI-DWKJAMRDSA-N +CH$LINK: CHEMSPIDER 4444306 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-321 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 377.2316 +MS$FOCUSED_ION: PRECURSOR_M/Z 337.2373 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 58814 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0537-6920000000-ce14cc387464877c4d4d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0128 C3H3O2+ 1 71.0128 1.06 + 73.027 C3H5O2+ 1 73.0284 -18.88 + 77.0381 C6H5+ 1 77.0386 -6.35 + 81.0702 C6H9+ 1 81.0699 4.56 + 83.0501 C5H7O+ 1 83.0491 11.46 + 83.0839 C6H11+ 1 83.0855 -19.59 + 86.058 CH10O4+ 1 86.0574 7.56 + 91.0543 C7H7+ 1 91.0542 0.56 + 93.071 C7H9+ 1 93.0699 12.4 + 95.0469 C6H7O+ 1 95.0491 -23.17 + 95.0847 C7H11+ 1 95.0855 -9.07 + 97.0655 C6H9O+ 1 97.0648 7.64 + 97.1009 C7H13+ 1 97.1012 -2.86 + 99.0463 C5H7O2+ 1 99.0441 22.71 + 105.0684 C8H9+ 1 105.0699 -14.34 + 107.0497 C7H7O+ 1 107.0491 5.37 + 107.0846 C8H11+ 1 107.0855 -8.97 + 109.0636 C7H9O+ 1 109.0648 -11.34 + 109.1006 C8H13+ 1 109.1012 -5.34 + 111.0439 C6H7O2+ 1 111.0441 -1.49 + 111.0794 C7H11O+ 1 111.0804 -9.28 + 117.0709 C9H9+ 1 117.0699 8.78 + 119.0481 C8H7O+ 1 119.0491 -8.68 + 121.0651 C8H9O+ 1 121.0648 2.51 + 121.1026 C9H13+ 1 121.1012 11.42 + 123.1171 C9H15+ 1 123.1168 2.21 + 125.0961 C8H13O+ 1 125.0961 -0.09 + 128.0629 C10H8+ 1 128.0621 6.42 + 128.1055 C4H16O4+ 1 128.1043 9.12 + 129.0693 C10H9+ 1 129.0699 -4.65 + 131.0862 C10H11+ 1 131.0855 5.02 + 133.0661 C9H9O+ 1 133.0648 9.71 + 133.0885 C6H13O3+ 1 133.0859 19.43 + 135.1144 C10H15+ 1 135.1168 -17.73 + 137.0589 C8H9O2+ 1 137.0597 -6.06 + 142.1225 C5H18O4+ 1 142.12 18.04 + 143.0832 C11H11+ 1 143.0855 -16.41 + 145.1013 C11H13+ 1 145.1012 0.71 + 147.082 C10H11O+ 1 147.0804 10.46 + 147.1166 C11H15+ 1 147.1168 -1.24 + 149.0971 C10H13O+ 1 149.0961 6.72 + 149.1311 C11H17+ 1 149.1325 -8.9 + 151.1126 C10H15O+ 1 151.1117 5.81 + 153.0674 C12H9+ 1 153.0699 -15.93 + 155.0862 C12H11+ 1 155.0855 4.02 + 157.1011 C12H13+ 1 157.1012 -0.41 + 159.1177 C12H15+ 1 159.1168 5.25 + 161.1318 C12H17+ 1 161.1325 -4.21 + 165.1263 C11H17O+ 1 165.1274 -6.58 + 166.0774 C13H10+ 1 166.0777 -1.79 + 167.0841 C13H11+ 1 167.0855 -8.37 + 171.1161 C13H15+ 1 171.1168 -4.53 + 171.1554 C7H23O4+ 1 171.1591 -21.42 + 173.1318 C13H17+ 1 173.1325 -3.76 + 175.1134 C12H15O+ 1 175.1117 9.7 + 175.149 C13H19+ 1 175.1481 4.74 + 181.1982 C13H25+ 1 181.1951 17.09 + 183.1164 C14H15+ 1 183.1168 -2.4 + 185.131 C14H17+ 1 185.1325 -8.05 + 189.1309 C13H17O+ 1 189.1274 18.42 + 190.1324 C13H18O+ 1 190.1352 -15.04 + 191.1036 C12H15O2+ 1 191.1067 -16.11 + 191.1394 C13H19O+ 1 191.143 -18.88 + 193.1554 C13H21O+ 1 193.1587 -17.11 + 199.1465 C15H19+ 1 199.1481 -8.01 + 203.1047 C13H15O2+ 1 203.1067 -9.78 + 203.181 C15H23+ 1 203.1794 7.66 + 207.1729 C14H23O+ 1 207.1743 -7.18 + 208.1208 C16H16+ 1 208.1247 -18.6 + 219.2149 C16H27+ 1 219.2107 19.03 + 221.185 C15H25O+ 1 221.19 -22.45 + 235.2044 C16H27O+ 1 235.2056 -5.24 + 255.212 C19H27+ 1 255.2107 4.91 + 259.2033 C18H27O+ 1 259.2056 -8.92 + 261.2203 C18H29O+ 1 261.2213 -3.61 + 265.2135 C17H29O2+ 1 265.2162 -10.32 + 271.1899 C15H27O4+ 1 271.1904 -1.66 + 273.2212 C19H29O+ 1 273.2213 -0.46 + 275.1961 C18H27O2+ 1 275.2006 -16.22 + 283.204 C20H27O+ 1 283.2056 -5.97 + 289.2149 C19H29O2+ 1 289.2162 -4.59 + 291.23 C19H31O2+ 1 291.2319 -6.24 + 301.2212 C20H29O2+ 1 301.2162 16.52 + 302.2202 C20H30O2+ 1 302.224 -12.63 + 319.2302 C20H31O3+ 1 319.2268 10.72 + 320.2283 C20H32O3+ 1 320.2346 -19.67 +PK$NUM_PEAK: 86 +PK$PEAK: m/z int. rel.int. + 71.0128 500.1 401 + 73.027 28.1 22 + 77.0381 294.5 236 + 81.0702 1243.1 999 + 83.0501 261.3 209 + 83.0839 101.6 81 + 86.058 190.7 153 + 91.0543 451.4 362 + 93.071 1020.6 820 + 95.0469 132.5 106 + 95.0847 661.1 531 + 97.0655 263.5 211 + 97.1009 536 430 + 99.0463 194 155 + 105.0684 467.9 376 + 107.0497 183.9 147 + 107.0846 276.7 222 + 109.0636 145.9 117 + 109.1006 336.7 270 + 111.0439 130.5 104 + 111.0794 407.8 327 + 117.0709 78.2 62 + 119.0481 96.1 77 + 121.0651 64 51 + 121.1026 178 143 + 123.1171 81.1 65 + 125.0961 65.8 52 + 128.0629 118.1 94 + 128.1055 260.5 209 + 129.0693 150 120 + 131.0862 170.1 136 + 133.0661 270.9 217 + 133.0885 34.3 27 + 135.1144 153.3 123 + 137.0589 82.1 65 + 142.1225 116.1 93 + 143.0832 320 257 + 145.1013 281.4 226 + 147.082 114.8 92 + 147.1166 205.9 165 + 149.0971 72 57 + 149.1311 44.4 35 + 151.1126 31.9 25 + 153.0674 76.2 61 + 155.0862 70.2 56 + 157.1011 286.2 229 + 159.1177 435.3 349 + 161.1318 105.8 85 + 165.1263 78.8 63 + 166.0774 95.5 76 + 167.0841 50.8 40 + 171.1161 302.2 242 + 171.1554 18.4 14 + 173.1318 351.2 282 + 175.1134 50.6 40 + 175.149 202.9 163 + 181.1982 18 14 + 183.1164 40.6 32 + 185.131 93 74 + 189.1309 16 12 + 190.1324 54.3 43 + 191.1036 108.7 87 + 191.1394 207.2 166 + 193.1554 52.9 42 + 199.1465 66.3 53 + 203.1047 238.6 191 + 203.181 233.1 187 + 207.1729 281.8 226 + 208.1208 229.6 184 + 219.2149 42.1 33 + 221.185 78.3 62 + 235.2044 100.6 80 + 255.212 220.8 177 + 259.2033 98.6 79 + 261.2203 79.3 63 + 265.2135 181.4 145 + 271.1899 96.3 77 + 273.2212 370.9 298 + 275.1961 62.4 50 + 283.204 45.4 36 + 289.2149 33.4 26 + 291.23 105.4 84 + 301.2212 30.2 24 + 302.2202 223.4 179 + 319.2302 397.8 319 + 320.2283 73.3 58 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108412_A098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108412_A098.txt new file mode 100644 index 00000000000..5d303e4989f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108412_A098.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108412_A098 +RECORD_TITLE: Prostaglandin E1; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1084 +CH$NAME: Prostaglandin E1 +CH$NAME: Alprostadil +CH$NAME: 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H34O5 +CH$EXACT_MASS: 354.2406 +CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O +CH$IUPAC: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 +CH$LINK: CAS 745-65-3 +CH$LINK: CHEBI 15544 +CH$LINK: KEGG D00180 +CH$LINK: LIPIDMAPS LMFA03010134 +CH$LINK: PUBCHEM CID:5280723 +CH$LINK: INCHIKEY GMVPRGQOIOIIMI-DWKJAMRDSA-N +CH$LINK: CHEMSPIDER 4444306 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-188 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 377.2317 +MS$FOCUSED_ION: PRECURSOR_M/Z 337.2373 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30137 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-007o-9400000000-19305d8aca01b79775c9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0131 C3H3O2+ 1 71.0128 5.22 + 77.0396 C6H5+ 1 77.0386 13.28 + 79.0535 C6H7+ 1 79.0542 -8.78 + 81.0701 C6H9+ 1 81.0699 2.87 + 83.0498 C5H7O+ 1 83.0491 7.44 + 83.0839 C6H11+ 1 83.0855 -20.11 + 91.0545 C7H7+ 1 91.0542 3.21 + 93.0696 C7H9+ 1 93.0699 -3.24 + 95.0485 C6H7O+ 1 95.0491 -7.13 + 95.0849 C7H11+ 1 95.0855 -6.95 + 97.0636 C6H9O+ 1 97.0648 -12.29 + 105.0699 C8H9+ 1 105.0699 0.6 + 107.0508 C7H7O+ 1 107.0491 15.15 + 107.0843 C8H11+ 1 107.0855 -11.15 + 109.0627 C7H9O+ 1 109.0648 -18.87 + 111.0435 C6H7O2+ 1 111.0441 -5.16 + 117.0694 C9H9+ 1 117.0699 -4.06 + 119.0859 C9H11+ 1 119.0855 2.98 + 121.0649 C8H9O+ 1 121.0648 0.7 + 121.1018 C9H13+ 1 121.1012 4.8 + 129.0705 C10H9+ 1 129.0699 4.44 + 133.0633 C9H9O+ 1 133.0648 -11.3 + 137.0955 C9H13O+ 1 137.0961 -4.23 + 142.0759 C11H10+ 1 142.0777 -12.55 + 143.0859 C11H11+ 1 143.0855 2.57 + 145.0675 C10H9O+ 1 145.0648 18.66 + 145.0997 C11H13+ 1 145.1012 -10.2 + 147.078 C10H11O+ 1 147.0804 -16.58 + 153.0706 C12H9+ 1 153.0699 4.41 + 175.1492 C13H19+ 1 175.1481 6.34 + 187.1107 C13H15O+ 1 187.1117 -5.47 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 71.0131 989.1 826 + 77.0396 245.3 205 + 79.0535 561.1 469 + 81.0701 914.9 764 + 83.0498 290.3 242 + 83.0839 213.7 178 + 91.0545 1195.1 999 + 93.0696 663.1 554 + 95.0485 260.5 217 + 95.0849 330.7 276 + 97.0636 117.7 98 + 105.0699 695.7 581 + 107.0508 87.6 73 + 107.0843 65.1 54 + 109.0627 56 46 + 111.0435 119.2 99 + 117.0694 214 178 + 119.0859 331.6 277 + 121.0649 126.2 105 + 121.1018 75 62 + 129.0705 150.2 125 + 133.0633 175 146 + 137.0955 89.7 75 + 142.0759 111.9 93 + 143.0859 70.5 58 + 145.0675 68.3 57 + 145.0997 96.1 80 + 147.078 173.8 145 + 153.0706 64 53 + 175.1492 58.1 48 + 187.1107 63.2 52 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108413_E098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108413_E098.txt new file mode 100644 index 00000000000..7e399316b51 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108413_E098.txt @@ -0,0 +1,212 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108413_E098 +RECORD_TITLE: Prostaglandin E1; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1084 +CH$NAME: Prostaglandin E1 +CH$NAME: Alprostadil +CH$NAME: 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H34O5 +CH$EXACT_MASS: 354.2406 +CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O +CH$IUPAC: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 +CH$LINK: CAS 745-65-3 +CH$LINK: CHEBI 15544 +CH$LINK: KEGG D00180 +CH$LINK: LIPIDMAPS LMFA03010134 +CH$LINK: PUBCHEM CID:5280723 +CH$LINK: INCHIKEY GMVPRGQOIOIIMI-DWKJAMRDSA-N +CH$LINK: CHEMSPIDER 4444306 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-339 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.184 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 377.231 +MS$FOCUSED_ION: PRECURSOR_M/Z 337.2373 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 65566 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0fsr-4895000000-1814d681b2644b8f4eca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0382 C6H5+ 1 77.0386 -5.51 + 79.0551 C6H7+ 1 79.0542 11.58 + 81.0694 C6H9+ 1 81.0699 -5.78 + 83.0871 C6H11+ 1 83.0855 18.54 + 91.0525 C7H7+ 1 91.0542 -18.77 + 93.0692 C7H9+ 1 93.0699 -7.7 + 107.083 C8H11+ 1 107.0855 -24.02 + 109.1018 C8H13+ 1 109.1012 5.34 + 114.0904 C3H14O4+ 1 114.0887 15.67 + 117.0682 C9H9+ 1 117.0699 -14.68 + 119.0848 C9H11+ 1 119.0855 -5.8 + 121.0997 C9H13+ 1 121.1012 -12.13 + 123.0796 C8H11O+ 1 123.0804 -6.79 + 131.0861 C10H11+ 1 131.0855 4.13 + 135.1184 C10H15+ 1 135.1168 11.74 + 137.0951 C9H13O+ 1 137.0961 -7.17 + 145.101 C11H13+ 1 145.1012 -1.17 + 147.1152 C11H15+ 1 147.1168 -11 + 149.0968 C10H13O+ 1 149.0961 4.72 + 149.1322 C11H17+ 1 149.1325 -2.04 + 151.1112 C10H15O+ 1 151.1117 -3.3 + 157.1025 C12H13+ 1 157.1012 8.6 + 159.1171 C12H15+ 1 159.1168 1.74 + 161.1303 C12H17+ 1 161.1325 -13.34 + 163.149 C12H19+ 1 163.1481 5.11 + 169.1019 C13H13+ 1 169.1012 4.55 + 171.1175 C13H15+ 1 171.1168 3.66 + 173.1313 C13H17+ 1 173.1325 -6.71 + 175.1144 C12H15O+ 1 175.1117 14.94 + 175.1456 C13H19+ 1 175.1481 -14.19 + 177.1608 C13H21+ 1 177.1638 -16.95 + 185.1317 C14H17+ 1 185.1325 -4.11 + 187.1457 C14H19+ 1 187.1481 -13.19 + 189.1273 C13H17O+ 1 189.1274 -0.42 + 189.1605 C14H21+ 1 189.1638 -17.32 + 191.1057 C12H15O2+ 1 191.1067 -4.9 + 191.1394 C13H19O+ 1 191.143 -19.2 + 191.1784 C14H23+ 1 191.1794 -5.51 + 193.1219 C12H17O2+ 1 193.1223 -1.93 + 195.101 C11H15O3+ 1 195.1016 -3.04 + 198.0932 C10H14O4+ 1 198.0887 23.15 + 199.1098 C14H15O+ 1 199.1117 -9.54 + 201.1283 C14H17O+ 1 201.1274 4.64 + 203.1053 C13H15O2+ 1 203.1067 -6.73 + 203.1448 C14H19O+ 1 203.143 8.73 + 204.146 C14H20O+ 1 204.1509 -24.03 + 205.1175 C13H17O2+ 1 205.1223 -23.33 + 209.1123 C12H17O3+ 1 209.1172 -23.51 + 211.143 C16H19+ 1 211.1481 -24.23 + 212.2397 C11H32O3+ 1 212.2346 23.95 + 213.164 C16H21+ 1 213.1638 1.23 + 215.1387 C15H19O+ 1 215.143 -20.15 + 217.1576 C15H21O+ 1 217.1587 -5.14 + 219.1998 C12H27O3+ 1 219.1955 19.74 + 231.1726 C16H23O+ 1 231.1743 -7.69 + 233.1528 C15H21O2+ 1 233.1536 -3.65 + 241.1543 C17H21O+ 1 241.1587 -18.01 + 243.2135 C18H27+ 1 243.2107 11.22 + 247.2041 C17H27O+ 1 247.2056 -6.33 + 249.1834 C16H25O2+ 1 249.1849 -5.92 + 249.2193 C17H29O+ 1 249.2213 -7.98 + 253.191 C19H25+ 1 253.1951 -16.25 + 255.2093 C19H27+ 1 255.2107 -5.44 + 257.1932 C18H25O+ 1 257.19 12.3 + 259.1689 C17H23O2+ 1 259.1693 -1.32 + 261.2196 C18H29O+ 1 261.2213 -6.35 + 265.1944 C20H25+ 1 265.1951 -2.64 + 265.2212 C17H29O2+ 1 265.2162 18.72 + 271.2065 C19H27O+ 1 271.2056 3.31 + 273.2181 C19H29O+ 1 273.2213 -11.74 + 275.1989 C18H27O2+ 1 275.2006 -6.05 + 277.2183 C18H29O2+ 1 277.2162 7.67 + 283.2065 C20H27O+ 1 283.2056 3.04 + 289.2158 C19H29O2+ 1 289.2162 -1.39 + 290.2173 C19H30O2+ 1 290.224 -23.18 + 291.2337 C19H31O2+ 1 291.2319 6.38 + 301.2152 C20H29O2+ 1 301.2162 -3.36 + 302.2203 C20H30O2+ 1 302.224 -12.45 + 319.2259 C20H31O3+ 1 319.2268 -2.73 + 320.2364 C20H32O3+ 1 320.2346 5.66 + 337.2374 C20H33O4+ 1 337.2373 0.13 +PK$NUM_PEAK: 81 +PK$PEAK: m/z int. rel.int. + 77.0382 170.1 124 + 79.0551 392.6 287 + 81.0694 1124.8 823 + 83.0871 390.8 286 + 91.0525 410.4 300 + 93.0692 189.9 139 + 107.083 263.5 192 + 109.1018 198.4 145 + 114.0904 177.8 130 + 117.0682 301.6 220 + 119.0848 179.1 131 + 121.0997 211.4 154 + 123.0796 51.2 37 + 131.0861 535.3 391 + 135.1184 138.8 101 + 137.0951 91.6 67 + 145.101 255 186 + 147.1152 393.3 287 + 149.0968 97.4 71 + 149.1322 361.1 264 + 151.1112 121.3 88 + 157.1025 373.7 273 + 159.1171 119.7 87 + 161.1303 46 33 + 163.149 115.6 84 + 169.1019 59 43 + 171.1175 68.7 50 + 173.1313 107.8 78 + 175.1144 140 102 + 175.1456 88.7 64 + 177.1608 78.6 57 + 185.1317 75.3 55 + 187.1457 129.8 95 + 189.1273 117.3 85 + 189.1605 195.9 143 + 191.1057 119 87 + 191.1394 35.3 25 + 191.1784 65.3 47 + 193.1219 198.7 145 + 195.101 190.5 139 + 198.0932 95.1 69 + 199.1098 109.9 80 + 201.1283 130.3 95 + 203.1053 528.9 387 + 203.1448 174.3 127 + 204.146 45 32 + 205.1175 113.2 82 + 209.1123 64.2 47 + 211.143 134.2 98 + 212.2397 75.8 55 + 213.164 115 84 + 215.1387 75.8 55 + 217.1576 280.9 205 + 219.1998 54.2 39 + 231.1726 139.5 102 + 233.1528 147.8 108 + 241.1543 26.3 19 + 243.2135 43.1 31 + 247.2041 85.4 62 + 249.1834 55.7 40 + 249.2193 76.4 55 + 253.191 45 32 + 255.2093 395.4 289 + 257.1932 29.5 21 + 259.1689 98.4 72 + 261.2196 316.6 231 + 265.1944 57.3 41 + 265.2212 63 46 + 271.2065 174 127 + 273.2181 245.6 179 + 275.1989 309.1 226 + 277.2183 276.5 202 + 283.2065 402.8 294 + 289.2158 940.2 688 + 290.2173 40.5 29 + 291.2337 251.9 184 + 301.2152 1364.7 999 + 302.2203 79.2 57 + 319.2259 1277.2 934 + 320.2364 186.4 136 + 337.2374 555 406 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108416_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108416_2347.txt new file mode 100644 index 00000000000..f28857ed5ed --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108416_2347.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108416_2347 +RECORD_TITLE: Prostaglandin E1; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1084 +CH$NAME: Prostaglandin E1 +CH$NAME: Alprostadil +CH$NAME: 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H34O5 +CH$EXACT_MASS: 354.2406 +CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O +CH$IUPAC: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 +CH$LINK: CAS 745-65-3 +CH$LINK: CHEBI 15544 +CH$LINK: KEGG D00180 +CH$LINK: LIPIDMAPS LMFA03010134 +CH$LINK: PUBCHEM CID:5280723 +CH$LINK: INCHIKEY GMVPRGQOIOIIMI-DWKJAMRDSA-N +CH$LINK: CHEMSPIDER 4444306 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 143-286 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.209 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 377.2314 +MS$FOCUSED_ION: PRECURSOR_M/Z 377.2298 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1801 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4l-0690000000-0a4be52a1daed9460602 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 143.0856 C11H11+ 3 143.0855 0.19 + 209.1122 C10H18NaO3+ 2 209.1148 -12.55 + 229.1026 C18H13+ 4 229.1012 6.14 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 143.0856 209.2 973 + 209.1122 214.8 999 + 229.1026 76.3 355 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108416_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108416_9EE2.txt new file mode 100644 index 00000000000..739183a4490 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108416_9EE2.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108416_9EE2 +RECORD_TITLE: Prostaglandin E1; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1084 +CH$NAME: Prostaglandin E1 +CH$NAME: Alprostadil +CH$NAME: 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H34O5 +CH$EXACT_MASS: 354.2406 +CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O +CH$IUPAC: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 +CH$LINK: CAS 745-65-3 +CH$LINK: CHEBI 15544 +CH$LINK: KEGG D00180 +CH$LINK: LIPIDMAPS LMFA03010134 +CH$LINK: PUBCHEM CID:5280723 +CH$LINK: INCHIKEY GMVPRGQOIOIIMI-DWKJAMRDSA-N +CH$LINK: CHEMSPIDER 4444306 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 232-379 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.184 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 377.231 +MS$FOCUSED_ION: PRECURSOR_M/Z 377.2298 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 58764 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004i-0009000000-364230ae299caf97f570 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 247.1132 C18H15O+ 2 247.1117 6.02 + 303.1927 C17H28NaO3+ 2 303.1931 -1.28 + 359.2258 C20H32NaO4+ 1 359.2193 18.2 + 377.2307 C20H34NaO5+ 1 377.2298 2.21 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 247.1132 60.5 5 + 303.1927 47.8 3 + 359.2258 89 7 + 377.2307 11943 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108416_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108416_CC60.txt new file mode 100644 index 00000000000..029b84d26fa --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108416_CC60.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108416_CC60 +RECORD_TITLE: Prostaglandin E1; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1084 +CH$NAME: Prostaglandin E1 +CH$NAME: Alprostadil +CH$NAME: 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H34O5 +CH$EXACT_MASS: 354.2406 +CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O +CH$IUPAC: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 +CH$LINK: CAS 745-65-3 +CH$LINK: CHEBI 15544 +CH$LINK: KEGG D00180 +CH$LINK: LIPIDMAPS LMFA03010134 +CH$LINK: PUBCHEM CID:5280723 +CH$LINK: INCHIKEY GMVPRGQOIOIIMI-DWKJAMRDSA-N +CH$LINK: CHEMSPIDER 4444306 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 139-379 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 377.2316 +MS$FOCUSED_ION: PRECURSOR_M/Z 377.2298 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14161 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004i-0019000000-01346123f39950e62c3d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 139.0388 C7H7O3+ 2 139.039 -1.23 + 260.1522 C18H21Na+ 2 260.1535 -5.22 + 276.1735 C17H24O3+ 2 276.172 5.53 + 293.2065 C16H30NaO3+ 2 293.2087 -7.41 + 294.1932 C19H27NaO+ 1 294.1954 -7.48 + 303.1857 C17H28NaO3+ 1 303.1931 -24.31 + 359.2148 C20H32NaO4+ 1 359.2193 -12.43 + 377.2308 C20H34NaO5+ 1 377.2298 2.43 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 139.0388 27.4 15 + 260.1522 53.2 29 + 276.1735 80 44 + 293.2065 132.8 73 + 294.1932 29 15 + 303.1857 79 43 + 359.2148 136.1 74 + 377.2308 1815.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108426_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108426_9C9C.txt new file mode 100644 index 00000000000..480f6585490 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108426_9C9C.txt @@ -0,0 +1,120 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108426_9C9C +RECORD_TITLE: Prostaglandin E1; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1084 +CH$NAME: Prostaglandin E1 +CH$NAME: Alprostadil +CH$NAME: 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H34O5 +CH$EXACT_MASS: 354.2406 +CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O +CH$IUPAC: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 +CH$LINK: CAS 745-65-3 +CH$LINK: CHEBI 15544 +CH$LINK: KEGG D00180 +CH$LINK: LIPIDMAPS LMFA03010134 +CH$LINK: PUBCHEM CID:5280723 +CH$LINK: INCHIKEY GMVPRGQOIOIIMI-DWKJAMRDSA-N +CH$LINK: CHEMSPIDER 4444306 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1612 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.141 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 353.2333 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 31153 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0bu3-3910000000-5f9a4ed3a19be334ba02 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.0261 C5H4O- 1 80.0268 -7.96 + 81.0343 C5H5O- 1 81.0346 -3.76 + 83.0499 C5H7O- 1 83.0502 -3.8 + 85.0666 C5H9O- 1 85.0659 8.16 + 91.02 C6H3O- 1 91.0189 11.68 + 91.0569 C7H7- 1 91.0553 16.95 + 93.0351 C6H5O- 1 93.0346 5.98 + 93.0722 C7H9- 1 93.071 12.93 + 95.0495 C6H7O- 1 95.0502 -7.47 + 106.0415 C7H6O- 1 106.0424 -8.33 + 107.0494 C7H7O- 1 107.0502 -7.68 + 109.0639 C7H9O- 1 109.0659 -18.4 + 113.0623 C6H9O2- 1 113.0608 13.43 + 113.0971 C7H13O- 1 113.0972 -1.15 + 119.0492 C8H7O- 1 119.0502 -8.87 + 123.0813 C8H11O- 1 123.0815 -1.99 + 131.0506 C9H7O- 1 131.0502 2.48 + 134.0722 C9H10O- 1 134.0737 -11.39 + 135.081 C9H11O- 1 135.0815 -4.24 + 146.0713 C10H10O- 1 146.0737 -16.56 + 147.1155 C11H15- 1 147.1179 -16.3 + 162.1044 C11H14O- 1 162.105 -3.68 + 163.1109 C11H15O- 1 163.1128 -11.63 + 165.1244 C11H17O- 1 165.1285 -25 + 179.142 C12H19O- 1 179.1441 -11.85 + 183.0103 C11H3O3- 1 183.0088 8.27 + 189.1262 C13H17O- 1 189.1285 -12.1 + 199.1143 C14H15O- 1 199.1128 7.11 + 203.1406 C14H19O- 1 203.1441 -17.33 + 205.1564 C14H21O- 1 205.1598 -16.7 + 221.1896 C15H25O- 1 221.1911 -6.61 + 223.1331 C13H19O3- 1 223.134 -3.88 + 223.1606 C10H23O5- 1 223.1551 24.67 + 229.1961 C17H25- 1 229.1962 -0.45 + 243.1783 C17H23O- 1 243.1754 11.81 +PK$NUM_PEAK: 35 +PK$PEAK: m/z int. rel.int. + 80.0261 168.1 354 + 81.0343 220.3 464 + 83.0499 92.4 194 + 85.0666 81.8 172 + 91.02 222.6 468 + 91.0569 56.5 119 + 93.0351 252.2 531 + 93.0722 20.2 42 + 95.0495 126.4 266 + 106.0415 429.6 904 + 107.0494 162.1 341 + 109.0639 410 863 + 113.0623 85.2 179 + 113.0971 279 587 + 119.0492 225.4 474 + 123.0813 168.1 354 + 131.0506 355.1 748 + 134.0722 137 288 + 135.081 170.2 358 + 146.0713 78.6 165 + 147.1155 175.8 370 + 162.1044 76.4 160 + 163.1109 474.3 999 + 165.1244 76.3 160 + 179.142 99.2 209 + 183.0103 39.3 82 + 189.1262 92 193 + 199.1143 54.4 114 + 203.1406 53.4 112 + 205.1564 42 88 + 221.1896 121 254 + 223.1331 130.3 274 + 223.1606 26.3 55 + 229.1961 151.6 319 + 243.1783 66.9 140 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108426_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108426_9CB7.txt new file mode 100644 index 00000000000..44dd6cfedf2 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108426_9CB7.txt @@ -0,0 +1,150 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108426_9CB7 +RECORD_TITLE: Prostaglandin E1; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1084 +CH$NAME: Prostaglandin E1 +CH$NAME: Alprostadil +CH$NAME: 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H34O5 +CH$EXACT_MASS: 354.2406 +CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O +CH$IUPAC: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 +CH$LINK: CAS 745-65-3 +CH$LINK: CHEBI 15544 +CH$LINK: KEGG D00180 +CH$LINK: LIPIDMAPS LMFA03010134 +CH$LINK: PUBCHEM CID:5280723 +CH$LINK: INCHIKEY GMVPRGQOIOIIMI-DWKJAMRDSA-N +CH$LINK: CHEMSPIDER 4444306 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1693 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.163 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 353.2338 +MS$FOCUSED_ION: PRECURSOR_M/Z 353.2333 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 765956 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014i-0049000000-a5c43f0b7b0a3b8319d5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 80.028 C5H4O- 1 80.0268 15.62 + 97.0653 C6H9O- 1 97.0659 -6.04 + 107.0867 C8H11- 1 107.0866 0.69 + 109.0649 C7H9O- 1 109.0659 -8.66 + 113.0976 C7H13O- 1 113.0972 3.39 + 115.0762 C6H11O2- 1 115.0765 -2.46 + 121.0669 C8H9O- 1 121.0659 8.24 + 123.0445 C7H7O2- 1 123.0452 -5.65 + 123.0802 C8H11O- 1 123.0815 -11.11 + 137.0972 C9H13O- 1 137.0972 -0.05 + 161.0954 C11H13O- 1 161.0972 -10.91 + 162.1068 C11H14O- 1 162.105 11.28 + 163.1105 C11H15O- 1 163.1128 -14.2 + 177.1282 C12H17O- 1 177.1285 -1.49 + 185.1182 C10H17O3- 1 185.1183 -0.72 + 189.1279 C13H17O- 1 189.1285 -3.17 + 190.1391 C13H18O- 1 190.1363 14.53 + 191.1431 C13H19O- 1 191.1441 -5.18 + 193.1253 C12H17O2- 1 193.1234 9.81 + 193.1569 C13H21O- 1 193.1598 -14.86 + 195.1409 C12H19O2- 1 195.1391 9.42 + 197.116 C11H17O3- 1 197.1183 -11.65 + 199.1091 C14H15O- 1 199.1128 -18.59 + 206.1292 C13H18O2- 1 206.1312 -9.73 + 207.1004 C12H15O3- 1 207.1027 -10.91 + 209.1178 C12H17O3- 1 209.1183 -2.52 + 217.1217 C14H17O2- 1 217.1234 -7.68 + 219.1734 C15H23O- 1 219.1754 -9.11 + 220.1785 C15H24O- 1 220.1833 -21.59 + 221.1175 C13H17O3- 1 221.1183 -3.59 + 222.1234 C13H18O3- 1 222.1261 -12.52 + 223.1335 C13H19O3- 1 223.134 -1.9 + 231.1009 C14H15O3- 1 231.1027 -7.5 + 231.2098 C17H27- 1 231.2118 -8.64 + 235.134 C14H19O3- 1 235.134 -0.03 + 236.1374 C14H20O3- 1 236.1418 -18.58 + 245.1913 C17H25O- 1 245.1911 0.98 + 255.2132 C19H27- 2 255.2118 5.34 + 271.2059 C19H27O- 1 271.2067 -3.09 + 273.2219 C19H29O- 1 273.2224 -1.83 + 274.2266 C19H30O- 1 274.2302 -13.2 + 275.2012 C18H27O2- 1 275.2017 -1.58 + 289.2194 C19H29O2- 1 289.2173 7.18 + 299.1969 C20H27O2- 1 299.2017 -16.02 + 315.2128 C17H31O5- 1 315.2177 -15.42 + 317.2128 C20H29O3- 1 317.2122 1.81 + 318.2154 C20H30O3- 1 318.22 -14.6 + 335.2245 C20H31O4- 1 335.2228 5.08 + 336.2257 C20H32O4- 1 336.2306 -14.66 + 353.2328 C20H33O5- 1 353.2333 -1.57 +PK$NUM_PEAK: 50 +PK$PEAK: m/z int. rel.int. + 80.028 190.4 2 + 97.0653 317.2 4 + 107.0867 83 1 + 109.0649 660.1 9 + 113.0976 1241 17 + 115.0762 70.8 1 + 121.0669 157 2 + 123.0445 219.6 3 + 123.0802 346.5 4 + 137.0972 920.9 13 + 161.0954 85.8 1 + 162.1068 294.7 4 + 163.1105 370.2 5 + 177.1282 971.6 13 + 185.1182 493.1 6 + 189.1279 233.3 3 + 190.1391 117.4 1 + 191.1431 2395.1 33 + 193.1253 190.6 2 + 193.1569 172.2 2 + 195.1409 104 1 + 197.116 133 1 + 199.1091 110.1 1 + 206.1292 94.9 1 + 207.1004 303.5 4 + 209.1178 2246 31 + 217.1217 321.9 4 + 219.1734 1013.4 14 + 220.1785 137.3 1 + 221.1175 2609.1 36 + 222.1234 286.9 4 + 223.1335 1570.6 22 + 231.1009 179.2 2 + 231.2098 101.6 1 + 235.134 21600.9 305 + 236.1374 2564.9 36 + 245.1913 270.3 3 + 255.2132 600.2 8 + 271.2059 143.2 2 + 273.2219 12646.7 178 + 274.2266 1212.7 17 + 275.2012 156.4 2 + 289.2194 104.3 1 + 299.1969 345.1 4 + 315.2128 184.8 2 + 317.2128 70597.9 999 + 318.2154 8335.7 117 + 335.2245 10005.6 141 + 336.2257 436 6 + 353.2328 688 9 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108426_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108426_B8BB.txt new file mode 100644 index 00000000000..d2c27d23fe5 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108426_B8BB.txt @@ -0,0 +1,258 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108426_B8BB +RECORD_TITLE: Prostaglandin E1; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1084 +CH$NAME: Prostaglandin E1 +CH$NAME: Alprostadil +CH$NAME: 7-[(1R,2R,3R)-3-hydroxy-2-[(E,3S)-3-hydroxyoct-1-enyl]-5-oxocyclopentyl]heptanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H34O5 +CH$EXACT_MASS: 354.2406 +CH$SMILES: CCCCC[C@@H](/C=C/[C@H]1[C@@H](CC(=O)[C@@H]1CCCCCCC(=O)O)O)O +CH$IUPAC: InChI=1S/C20H34O5/c1-2-3-6-9-15(21)12-13-17-16(18(22)14-19(17)23)10-7-4-5-8-11-20(24)25/h12-13,15-17,19,21,23H,2-11,14H2,1H3,(H,24,25)/b13-12+/t15-,16+,17+,19+/m0/s1 +CH$LINK: CAS 745-65-3 +CH$LINK: CHEBI 15544 +CH$LINK: KEGG D00180 +CH$LINK: LIPIDMAPS LMFA03010134 +CH$LINK: PUBCHEM CID:5280723 +CH$LINK: INCHIKEY GMVPRGQOIOIIMI-DWKJAMRDSA-N +CH$LINK: CHEMSPIDER 4444306 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1694 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.148 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 353.2356 +MS$FOCUSED_ION: PRECURSOR_M/Z 353.2333 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 317072 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00y0-0493000000-906d8ee799538ac32741 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0498 C5H7O- 1 83.0502 -5.55 + 85.0275 C4H5O2- 1 85.0295 -24 + 95.0491 C6H7O- 1 95.0502 -12.35 + 97.067 C6H9O- 1 97.0659 10.96 + 103.0565 C8H7- 1 103.0553 11.22 + 106.0433 C7H6O- 1 106.0424 8.82 + 107.0514 C7H7O- 1 107.0502 10.92 + 107.088 C8H11- 1 107.0866 13.26 + 109.0667 C7H9O- 1 109.0659 7.12 + 111.0829 C7H11O- 1 111.0815 12.09 + 113.0981 C7H13O- 1 113.0972 8.37 + 119.0494 C8H7O- 1 119.0502 -7.15 + 123.082 C8H11O- 1 123.0815 4.11 + 125.0595 C7H9O2- 1 125.0608 -10.1 + 125.0983 C8H13O- 1 125.0972 8.58 + 135.118 C10H15- 1 135.1179 0.51 + 137.098 C9H13O- 1 137.0972 5.61 + 139.1134 C9H15O- 1 139.1128 3.92 + 147.1187 C11H15- 1 147.1179 5.07 + 148.1251 C11H16- 1 148.1257 -4.12 + 149.0969 C10H13O- 1 149.0972 -1.92 + 149.1334 C11H17- 1 149.1336 -0.91 + 159.2209 C4H31O5- 1 159.2177 20.34 + 160.0877 C11H12O- 1 160.0894 -10.08 + 160.1461 C9H20O2- 1 160.1469 -4.72 + 161.0974 C11H13O- 1 161.0972 1.15 + 161.1925 C10H25O- 1 161.1911 8.93 + 162.1043 C11H14O- 1 162.105 -4.62 + 163.1141 C11H15O- 1 163.1128 8.02 + 163.1529 C5H23O5- 2 163.1551 -13.77 + 165.1652 C12H21- 1 165.1649 2.13 + 173.098 C12H13O- 1 173.0972 4.88 + 173.1326 C13H17- 1 173.1336 -5.38 + 174.1061 C12H14O- 1 174.105 6.46 + 175.1145 C12H15O- 1 175.1128 9.6 + 175.1743 C10H23O2- 1 175.1704 22.32 + 177.1292 C12H17O- 1 177.1285 3.79 + 179.1459 C12H19O- 1 179.1441 10.08 + 184.185 C12H24O- 1 184.1833 9.62 + 185.1168 C10H17O3- 1 185.1183 -8.03 + 188.1223 C13H16O- 1 188.1207 8.89 + 188.1593 C14H20- 2 188.157 11.99 + 189.089 C12H13O2- 1 189.0921 -16.3 + 189.1298 C13H17O- 1 189.1285 6.82 + 189.1693 C7H25O5- 2 189.1707 -7.77 + 190.1356 C13H18O- 1 190.1363 -3.55 + 191.1451 C13H19O- 1 191.1441 4.89 + 192.1501 C13H20O- 1 192.152 -9.56 + 193.126 C12H17O2- 1 193.1234 13.48 + 197.1194 C11H17O3- 1 197.1183 5.57 + 201.0911 C13H13O2- 1 201.0921 -5.24 + 201.1683 C8H25O5- 2 201.1707 -12 + 202.0993 C13H14O2- 1 202.0999 -3.02 + 202.1359 C14H18O- 1 202.1363 -1.91 + 203.1088 C13H15O2- 1 203.1078 5.34 + 203.1447 C14H19O- 1 203.1441 2.99 + 205.1597 C14H21O- 1 205.1598 -0.34 + 207.1012 C12H15O3- 1 207.1027 -7.14 + 207.1771 C14H23O- 1 207.1754 8.07 + 209.1192 C12H17O3- 1 209.1183 4.05 + 210.1617 C13H22O2- 1 210.1625 -3.77 + 211.0175 C16H3O- 1 211.0189 -6.81 + 217.1253 C14H17O2- 1 217.1234 8.85 + 219.1416 C14H19O2- 1 219.1391 11.39 + 219.1763 C15H23O- 1 219.1754 3.98 + 220.1785 C15H24O- 1 220.1833 -21.52 + 221.1197 C13H17O3- 1 221.1183 6.11 + 222.1257 C13H18O3- 1 222.1261 -1.89 + 223.135 C13H19O3- 1 223.134 4.68 + 224.1388 C13H20O3- 1 224.1418 -13.35 + 231.2128 C17H27- 2 231.2118 4.13 + 231.2367 C14H31O2- 1 231.233 16.25 + 232.1833 C16H24O- 1 232.1833 -0.01 + 234.0166 C18H2O- 1 234.0111 23.45 + 234.0993 C17H14O- 1 234.105 -24.33 + 235.1355 C14H19O3- 1 235.134 6.45 + 236.1399 C14H20O3- 1 236.1418 -8.19 + 236.1835 C15H24O2- 1 236.1782 22.69 + 244.0011 C19O- 1 243.9955 22.95 + 245.1956 C17H25O- 1 245.1911 18.49 + 246.2028 C17H26O- 1 246.1989 15.87 + 247.204 C17H27O- 1 247.2067 -10.99 + 247.2275 C14H31O3- 1 247.2279 -1.42 + 250.1553 C15H22O3- 1 250.1574 -8.62 + 255.2149 C12H31O5- 2 255.2177 -10.77 + 256.2354 C16H32O2- 1 256.2408 -20.99 + 257.1897 C18H25O- 1 257.1911 -5.34 + 264.1345 C15H20O4- 1 264.1367 -8.32 + 271.206 C19H27O- 1 271.2067 -2.59 + 273.2239 C19H29O- 1 273.2224 5.5 + 274.2279 C19H30O- 1 274.2302 -8.62 + 275.2036 C18H27O2- 1 275.2017 7.21 + 289.2147 C19H29O2- 1 289.2173 -8.91 + 297.1878 C20H25O2- 1 297.186 6.08 + 299.2031 C20H27O2- 1 299.2017 4.85 + 300.2023 C20H28O2- 1 300.2095 -23.89 + 300.2309 C17H32O4- 1 300.2306 0.93 + 307.229 C19H31O3- 1 307.2279 3.57 + 315.199 C20H27O3- 1 315.1966 7.86 + 317.2141 C20H29O3- 1 317.2122 5.9 + 318.2159 C20H30O3- 1 318.22 -13.1 + 335.2233 C20H31O4- 1 335.2228 1.56 + 336.2263 C20H32O4- 1 336.2306 -12.68 + 353.2295 C20H33O5- 1 353.2333 -10.84 +PK$NUM_PEAK: 104 +PK$PEAK: m/z int. rel.int. + 83.0498 336.4 33 + 85.0275 256.6 25 + 95.0491 151.1 14 + 97.067 294.5 28 + 103.0565 18.9 1 + 106.0433 371.6 36 + 107.0514 174.7 17 + 107.088 134.9 13 + 109.0667 1953.1 192 + 111.0829 125 12 + 113.0981 2679.6 263 + 119.0494 118 11 + 123.082 1116.7 109 + 125.0595 170.7 16 + 125.0983 122.9 12 + 135.118 114.1 11 + 137.098 1050.6 103 + 139.1134 102.1 10 + 147.1187 158.8 15 + 148.1251 24.1 2 + 149.0969 114.3 11 + 149.1334 209 20 + 159.2209 32 3 + 160.0877 317.5 31 + 160.1461 16 1 + 161.0974 102.5 10 + 161.1925 23.1 2 + 162.1043 264.3 25 + 163.1141 910.8 89 + 163.1529 151 14 + 165.1652 274.6 27 + 173.098 96.3 9 + 173.1326 164.1 16 + 174.1061 180.1 17 + 175.1145 248 24 + 175.1743 13.5 1 + 177.1292 661.2 65 + 179.1459 173.7 17 + 184.185 18 1 + 185.1168 85.1 8 + 188.1223 305.3 30 + 188.1593 32.5 3 + 189.089 149.5 14 + 189.1298 315.1 30 + 189.1693 36.6 3 + 190.1356 67.3 6 + 191.1451 3235.8 318 + 192.1501 334 32 + 193.126 76.4 7 + 197.1194 163 16 + 201.0911 214.9 21 + 201.1683 159.9 15 + 202.0993 89.2 8 + 202.1359 125.3 12 + 203.1088 177.7 17 + 203.1447 71 6 + 205.1597 163.3 16 + 207.1012 389.7 38 + 207.1771 101.2 9 + 209.1192 2142.1 210 + 210.1617 28.9 2 + 211.0175 36.5 3 + 217.1253 230.3 22 + 219.1416 261.8 25 + 219.1763 1432.5 140 + 220.1785 171 16 + 221.1197 1985.7 195 + 222.1257 48.8 4 + 223.135 2295.8 225 + 224.1388 505.9 49 + 231.2128 111.4 10 + 231.2367 25.2 2 + 232.1833 127.1 12 + 234.0166 19.6 1 + 234.0993 18.9 1 + 235.1355 8097.2 796 + 236.1399 748.3 73 + 236.1835 57 5 + 244.0011 34 3 + 245.1956 148.9 14 + 246.2028 155.6 15 + 247.204 198.1 19 + 247.2275 68.8 6 + 250.1553 43.1 4 + 255.2149 286.3 28 + 256.2354 56.4 5 + 257.1897 136.9 13 + 264.1345 64.7 6 + 271.206 382.7 37 + 273.2239 9353.9 920 + 274.2279 1134.2 111 + 275.2036 359.3 35 + 289.2147 161.5 15 + 297.1878 166.1 16 + 299.2031 397 39 + 300.2023 118.8 11 + 300.2309 53.1 5 + 307.229 104.6 10 + 315.199 142.4 14 + 317.2141 10156.6 999 + 318.2159 1059.3 104 + 335.2233 689.4 67 + 336.2263 180.4 17 + 353.2295 51.8 5 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108521_02B7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108521_02B7.txt new file mode 100644 index 00000000000..e3e4b4c76b0 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108521_02B7.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108521_02B7 +RECORD_TITLE: Phylloquinone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+NH4]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1085 +CH$NAME: Phylloquinone +CH$NAME: Vitamin K1 +CH$NAME: 2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C31H46O2 +CH$EXACT_MASS: 450.3498 +CH$SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O +CH$IUPAC: InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 +CH$LINK: CAS 84-80-0 +CH$LINK: CHEBI 18067 +CH$LINK: LIPIDMAPS LMPR02030028 +CH$LINK: PUBCHEM CID:5284607 +CH$LINK: INCHIKEY MBWXNTAXLNYFJB-NKFFZRIASA-N +CH$LINK: CHEMSPIDER 4447652 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 83-471 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.239 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 415.212 +MS$FOCUSED_ION: PRECURSOR_M/Z 468.3836 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 75307 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-02t9-0109000000-3561d3255f147692dff1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0842 C6H11+ 1 83.0855 -16.29 + 85.0642 C5H9O+ 1 85.0648 -7.11 + 102.0921 C5H12NO+ 1 102.0913 7.02 + 109.1007 C8H13+ 1 109.1012 -4.09 + 123.1178 C9H15+ 1 123.1168 7.96 + 311.2937 C20H39O2+ 1 311.2945 -2.36 + 312.2969 C20H40O2+ 2 312.3023 -17.26 + 325.2153 C22H29O2+ 1 325.2162 -2.68 + 328.3219 C20H42NO2+ 1 328.321 2.77 + 329.3225 C24H41+ 2 329.3203 6.9 + 354.3313 C26H42+ 2 354.3281 8.91 + 368.3527 C23H46NO2+ 1 368.3523 1.11 + 369.3544 C27H45+ 2 369.3516 7.69 + 385.3416 C27H45O+ 2 385.3465 -12.59 + 412.3759 C29H48O+ 1 412.37 14.34 + 413.3859 C29H49O+ 1 413.3778 19.66 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 83.0842 199 42 + 85.0642 717.7 151 + 102.0921 837.3 177 + 109.1007 147.1 31 + 123.1178 430.4 91 + 311.2937 2640.8 558 + 312.2969 130 27 + 325.2153 92.8 19 + 328.3219 902.4 190 + 329.3225 377.4 79 + 354.3313 142.3 30 + 368.3527 4721.4 999 + 369.3544 524.5 110 + 385.3416 51.7 10 + 412.3759 132.7 28 + 413.3859 121.9 25 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108523_D7C8.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108523_D7C8.txt new file mode 100644 index 00000000000..6333c368442 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108523_D7C8.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108523_D7C8 +RECORD_TITLE: Phylloquinone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+NH4]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1085 +CH$NAME: Phylloquinone +CH$NAME: Vitamin K1 +CH$NAME: 2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C31H46O2 +CH$EXACT_MASS: 450.3498 +CH$SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O +CH$IUPAC: InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 +CH$LINK: CAS 84-80-0 +CH$LINK: CHEBI 18067 +CH$LINK: LIPIDMAPS LMPR02030028 +CH$LINK: PUBCHEM CID:5284607 +CH$LINK: INCHIKEY MBWXNTAXLNYFJB-NKFFZRIASA-N +CH$LINK: CHEMSPIDER 4447652 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-955 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.209 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 415.2127 +MS$FOCUSED_ION: PRECURSOR_M/Z 468.3836 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 41173 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0w29-9706000000-600f3a5370ba2b380242 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0638 C4H8N+ 1 70.0651 -18.46 + 71.0859 C5H11+ 1 71.0855 4.58 + 72.0436 C3H6NO+ 1 72.0444 -11.66 + 81.0697 C6H9+ 1 81.0699 -2.01 + 83.0855 C6H11+ 1 83.0855 -0.02 + 84.0807 C5H10N+ 1 84.0808 -0.66 + 85.0646 C5H9O+ 1 85.0648 -2.36 + 85.1023 C6H13+ 1 85.1012 13.67 + 88.0775 C4H10NO+ 1 88.0757 20.5 + 95.0858 C7H11+ 1 95.0855 3.04 + 97.0992 C7H13+ 1 97.1012 -20.42 + 102.0914 C5H12NO+ 1 102.0913 0.62 + 109.1001 C8H13+ 1 109.1012 -10.2 + 121.0996 C9H13+ 1 121.1012 -13.07 + 128.1068 C7H14NO+ 1 128.107 -1.34 + 159.0793 C11H11O+ 1 159.0804 -7.19 + 163.1447 C12H19+ 1 163.1481 -21.22 + 311.2951 C20H39O2+ 1 311.2945 1.92 + 312.2986 C20H40O2+ 1 312.3023 -11.83 + 368.35 C23H46NO2+ 2 368.3523 -6.14 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 70.0638 70.7 20 + 71.0859 372.8 109 + 72.0436 35.1 10 + 81.0697 542.9 159 + 83.0855 235 69 + 84.0807 965.4 283 + 85.0646 1509.8 444 + 85.1023 144.2 42 + 88.0775 32 9 + 95.0858 395.1 116 + 97.0992 148.7 43 + 102.0914 3396.8 999 + 109.1001 108.2 31 + 121.0996 56.2 16 + 128.1068 136.7 40 + 159.0793 37.5 11 + 163.1447 199.6 58 + 311.2951 2624.1 771 + 312.2986 250.7 73 + 368.35 242.2 71 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108529_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108529_9CB7.txt new file mode 100644 index 00000000000..891e7f66eba --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108529_9CB7.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108529_9CB7 +RECORD_TITLE: Phylloquinone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1085 +CH$NAME: Phylloquinone +CH$NAME: Vitamin K1 +CH$NAME: 2-methyl-3-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]naphthalene-1,4-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C31H46O2 +CH$EXACT_MASS: 450.3498 +CH$SMILES: CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1=C(C)C(=O)C2=C(C=CC=C2)C1=O +CH$IUPAC: InChI=1S/C31H46O2/c1-22(2)12-9-13-23(3)14-10-15-24(4)16-11-17-25(5)20-21-27-26(6)30(32)28-18-7-8-19-29(28)31(27)33/h7-8,18-20,22-24H,9-17,21H2,1-6H3/b25-20+/t23-,24-/m1/s1 +CH$LINK: CAS 84-80-0 +CH$LINK: CHEBI 18067 +CH$LINK: LIPIDMAPS LMPR02030028 +CH$LINK: PUBCHEM CID:5284607 +CH$LINK: INCHIKEY MBWXNTAXLNYFJB-NKFFZRIASA-N +CH$LINK: CHEMSPIDER 4447652 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 91-1542 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.285 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 255.2331 +MS$FOCUSED_ION: PRECURSOR_M/Z 449.3425 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27562 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0000900000-4d9310dbe86031856ab1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 405.2558 C31H33- 1 405.2588 -7.27 + 430.1936 C31H26O2- 1 430.1938 -0.62 + 449.3414 C31H45O2- 1 449.3425 -2.47 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 405.2558 65.4 316 + 430.1936 12 58 + 449.3414 206.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108616_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108616_CC60.txt new file mode 100644 index 00000000000..caf607b3f5d --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108616_CC60.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108616_CC60 +RECORD_TITLE: Pregnanetriol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1086 +CH$NAME: Pregnanetriol +CH$NAME: (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H36O3 +CH$EXACT_MASS: 336.2664 +CH$SMILES: C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O)O +CH$IUPAC: InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1 +CH$LINK: CAS 1098-45-9 +CH$LINK: CHEBI 34464 +CH$LINK: KEGG C14680 +CH$LINK: PUBCHEM CID:101967 +CH$LINK: INCHIKEY SCPADBBISMMJAW-UHHUKTEYSA-N +CH$LINK: CHEMSPIDER 92121 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 91-361 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.269 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9654 +MS$FOCUSED_ION: PRECURSOR_M/Z 359.2557 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5985 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4l-9008000000-751eec102ad1f189efd1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0555 C7H7+ 1 91.0542 13.49 + 97.0278 C5H5O2+ 2 97.0284 -6.73 + 359.2575 C21H36NaO3+ 1 359.2557 5 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 91.0555 315.7 875 + 97.0278 85.6 237 + 359.2575 360.2 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108617_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108617_9EE2.txt new file mode 100644 index 00000000000..2979f9716d8 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108617_9EE2.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108617_9EE2 +RECORD_TITLE: Pregnanetriol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1086 +CH$NAME: Pregnanetriol +CH$NAME: (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H36O3 +CH$EXACT_MASS: 336.2664 +CH$SMILES: C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O)O +CH$IUPAC: InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1 +CH$LINK: CAS 1098-45-9 +CH$LINK: CHEBI 34464 +CH$LINK: KEGG C14680 +CH$LINK: PUBCHEM CID:101967 +CH$LINK: INCHIKEY SCPADBBISMMJAW-UHHUKTEYSA-N +CH$LINK: CHEMSPIDER 92121 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 91-361 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.153 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9648 +MS$FOCUSED_ION: PRECURSOR_M/Z 359.2557 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14856 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0009000000-677ddc442c5d60c59bba +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0523 C5H8Na+ 2 91.0518 4.78 + 240.9851 C14H2NaO3+ 1 240.9896 -18.84 + 359.2568 C21H36NaO3+ 1 359.2557 3.07 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 91.0523 66.3 52 + 240.9851 49.3 39 + 359.2568 1262 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108619_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108619_2347.txt new file mode 100644 index 00000000000..be7f422c23a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108619_2347.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108619_2347 +RECORD_TITLE: Pregnanetriol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1086 +CH$NAME: Pregnanetriol +CH$NAME: (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H36O3 +CH$EXACT_MASS: 336.2664 +CH$SMILES: C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O)O +CH$IUPAC: InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1 +CH$LINK: CAS 1098-45-9 +CH$LINK: CHEBI 34464 +CH$LINK: KEGG C14680 +CH$LINK: PUBCHEM CID:101967 +CH$LINK: INCHIKEY SCPADBBISMMJAW-UHHUKTEYSA-N +CH$LINK: CHEMSPIDER 92121 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 91-183 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.212 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 338.3422 +MS$FOCUSED_ION: PRECURSOR_M/Z 359.2557 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3211 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0006-9000000000-11cd5808743af811f03c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0544 C7H7+ 1 91.0542 1.66 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 91.0544 543.2 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108627_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108627_9C9C.txt new file mode 100644 index 00000000000..2bdc1edd3e8 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108627_9C9C.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108627_9C9C +RECORD_TITLE: Pregnanetriol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1086 +CH$NAME: Pregnanetriol +CH$NAME: (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H36O3 +CH$EXACT_MASS: 336.2664 +CH$SMILES: C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O)O +CH$IUPAC: InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1 +CH$LINK: CAS 1098-45-9 +CH$LINK: CHEBI 34464 +CH$LINK: KEGG C14680 +CH$LINK: PUBCHEM CID:101967 +CH$LINK: INCHIKEY SCPADBBISMMJAW-UHHUKTEYSA-N +CH$LINK: CHEMSPIDER 92121 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1571 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.190 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 335.2592 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7037 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001r-9482000000-5a3e060043c1bc9b5cf1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 73.0293 C3H5O2- 1 73.0295 -2.91 + 84.0205 C4H4O2- 1 84.0217 -13.72 + 183.0051 C11H3O3- 1 183.0088 -20.13 + 183.0436 C12H7O2- 1 183.0452 -8.22 + 287.2007 C19H27O2- 1 287.2017 -3.39 + 289.2164 C19H29O2- 1 289.2173 -3.11 + 304.2348 C20H32O2- 1 304.2408 -19.79 + 307.0477 C21H7O3- 1 307.0401 24.72 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 73.0293 80 390 + 84.0205 205 999 + 183.0051 67.5 328 + 183.0436 70 340 + 287.2007 193.1 941 + 289.2164 76.6 373 + 304.2348 27 131 + 307.0477 42.4 206 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108627_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108627_9CB7.txt new file mode 100644 index 00000000000..1255ece7224 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108627_9CB7.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108627_9CB7 +RECORD_TITLE: Pregnanetriol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1086 +CH$NAME: Pregnanetriol +CH$NAME: (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H36O3 +CH$EXACT_MASS: 336.2664 +CH$SMILES: C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O)O +CH$IUPAC: InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1 +CH$LINK: CAS 1098-45-9 +CH$LINK: CHEBI 34464 +CH$LINK: KEGG C14680 +CH$LINK: PUBCHEM CID:101967 +CH$LINK: INCHIKEY SCPADBBISMMJAW-UHHUKTEYSA-N +CH$LINK: CHEMSPIDER 92121 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1638 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.191 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 335.2592 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 16615 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000i-2029000000-0249d7c9d619c13b2ea4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0216 C3H4O2- 1 72.0217 -0.97 + 73.0281 C3H5O2- 1 73.0295 -19.14 + 234.0344 C15H6O3- 1 234.0322 9.22 + 289.2217 C19H29O2- 1 289.2173 15.09 + 291.2326 C19H31O2- 1 291.233 -1.2 + 301.2122 C20H29O2- 1 301.2173 -17.08 + 305.2469 C20H33O2- 1 305.2486 -5.48 + 335.259 C21H35O3- 1 335.2592 -0.61 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 72.0216 126.2 97 + 73.0281 220.9 170 + 234.0344 60.7 46 + 289.2217 82.1 63 + 291.2326 314 242 + 301.2122 44.9 34 + 305.2469 76.2 58 + 335.259 1292 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108628_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108628_B8BB.txt new file mode 100644 index 00000000000..aa5e3a34062 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108628_B8BB.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108628_B8BB +RECORD_TITLE: Pregnanetriol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1086 +CH$NAME: Pregnanetriol +CH$NAME: (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H36O3 +CH$EXACT_MASS: 336.2664 +CH$SMILES: C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O)O +CH$IUPAC: InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1 +CH$LINK: CAS 1098-45-9 +CH$LINK: CHEBI 34464 +CH$LINK: KEGG C14680 +CH$LINK: PUBCHEM CID:101967 +CH$LINK: INCHIKEY SCPADBBISMMJAW-UHHUKTEYSA-N +CH$LINK: CHEMSPIDER 92121 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1578 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.193 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 255.2329 +MS$FOCUSED_ION: PRECURSOR_M/Z 335.2592 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14195 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-000l-0095000000-9cb41e5bebb0749d46e8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.2765 C6H35- 1 107.2744 19.25 + 242.1106 C19H14- 1 242.1101 1.92 + 253.2123 C16H29O2- 1 253.2173 -19.65 + 287.2029 C19H27O2- 1 287.2017 4.23 + 289.2205 C19H29O2- 1 289.2173 10.91 + 291.231 C19H31O2- 1 291.233 -6.7 + 299.197 C20H27O2- 1 299.2017 -15.65 + 301.2101 C20H29O2- 1 301.2173 -23.86 + 319.2295 C20H31O3- 1 319.2279 5.24 + 320.2344 C20H32O3- 1 320.2357 -3.99 + 335.2584 C21H35O3- 1 335.2592 -2.25 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 107.2765 33.1 58 + 242.1106 83.2 148 + 253.2123 108.4 193 + 287.2029 73 130 + 289.2205 360.7 642 + 291.231 560.8 999 + 299.197 101.2 180 + 301.2101 156.6 278 + 319.2295 209.7 373 + 320.2344 107.8 192 + 335.2584 297 528 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108631_187B.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108631_187B.txt new file mode 100644 index 00000000000..a41d6b554b8 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108631_187B.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108631_187B +RECORD_TITLE: Pregnanetriol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1086 +CH$NAME: Pregnanetriol +CH$NAME: (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H36O3 +CH$EXACT_MASS: 336.2664 +CH$SMILES: C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O)O +CH$IUPAC: InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1 +CH$LINK: CAS 1098-45-9 +CH$LINK: CHEBI 34464 +CH$LINK: KEGG C14680 +CH$LINK: PUBCHEM CID:101967 +CH$LINK: INCHIKEY SCPADBBISMMJAW-UHHUKTEYSA-N +CH$LINK: CHEMSPIDER 92121 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 93-1638 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.168 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.2803 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12046 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03dl-6259000000-92adf7dc2fb82a19ae3f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 93.1843 C3H25O2- 1 93.186 -17.78 + 192.1386 C9H20O4- 1 192.1367 10.09 + 260.0819 C18H12O2- 1 260.0843 -9.06 + 312.1724 C20H24O3- 1 312.1731 -2.34 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 93.1843 70.1 707 + 192.1386 27 272 + 260.0819 58.1 585 + 312.1724 99 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108631_3B51.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108631_3B51.txt new file mode 100644 index 00000000000..9c0f09feeab --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108631_3B51.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108631_3B51 +RECORD_TITLE: Pregnanetriol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1086 +CH$NAME: Pregnanetriol +CH$NAME: (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H36O3 +CH$EXACT_MASS: 336.2664 +CH$SMILES: C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O)O +CH$IUPAC: InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1 +CH$LINK: CAS 1098-45-9 +CH$LINK: CHEBI 34464 +CH$LINK: KEGG C14680 +CH$LINK: PUBCHEM CID:101967 +CH$LINK: INCHIKEY SCPADBBISMMJAW-UHHUKTEYSA-N +CH$LINK: CHEMSPIDER 92121 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 89-1697 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.168 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.2803 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10599 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-01ot-0009000000-4a213ac2cdd65d7e49cd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 311.1708 C20H23O3- 1 311.1653 17.75 + 313.157 C23H21O- 1 313.1598 -8.9 + 395.2736 C23H39O5- 1 395.2803 -17.06 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 311.1708 69.2 478 + 313.157 41.8 288 + 395.2736 144.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108631_D0B8.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108631_D0B8.txt new file mode 100644 index 00000000000..d6b291e14f8 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108631_D0B8.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108631_D0B8 +RECORD_TITLE: Pregnanetriol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1086 +CH$NAME: Pregnanetriol +CH$NAME: (3R,5R,8R,9S,10S,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene-3,17-diol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H36O3 +CH$EXACT_MASS: 336.2664 +CH$SMILES: C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O)O +CH$IUPAC: InChI=1S/C21H36O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h13-18,22-24H,4-12H2,1-3H3/t13-,14+,15+,16+,17-,18-,19-,20-,21-/m0/s1 +CH$LINK: CAS 1098-45-9 +CH$LINK: CHEBI 34464 +CH$LINK: KEGG C14680 +CH$LINK: PUBCHEM CID:101967 +CH$LINK: INCHIKEY SCPADBBISMMJAW-UHHUKTEYSA-N +CH$LINK: CHEMSPIDER 92121 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 73-1685 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.170 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 395.2803 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14423 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03dr-0309000000-f9f5f598fab42c47c6df +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 113.23 C7H29- 1 113.2275 22.59 + 189.2677 C6H37O5- 1 189.2646 16.17 + 311.1665 C20H23O3- 1 311.1653 4.04 + 326.2142 C18H30O5- 1 326.2099 13.28 + 339.1199 C20H19O5- 1 339.1238 -11.47 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 113.23 17.7 182 + 189.2677 44.3 457 + 311.1665 96.7 999 + 326.2142 25.5 263 + 339.1199 35.8 370 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108706_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108706_EF88.txt new file mode 100644 index 00000000000..1318623ee4d --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108706_EF88.txt @@ -0,0 +1,247 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108706_EF88 +RECORD_TITLE: Progesterone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1087 +CH$NAME: Progesterone +CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O2 +CH$EXACT_MASS: 314.2246 +CH$SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C +CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 +CH$LINK: CAS 57-83-0 +CH$LINK: CHEBI 17026 +CH$LINK: KEGG D00066 +CH$LINK: LIPIDMAPS LMST02030159 +CH$LINK: PUBCHEM CID:5994 +CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: CHEMSPIDER 5773 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1297 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.152 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 315.2325 +MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 389780 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-052b-7910000000-6c69da56d8e562b5c00f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0485 C4H7O+ 1 71.0491 -9.25 + 79.0541 C6H7+ 1 79.0542 -1.31 + 81.0711 C6H9+ 1 81.0699 15.66 + 83.0493 C5H7O+ 1 83.0491 1.41 + 85.0654 C5H9O+ 1 85.0648 7.16 + 91.0539 C7H7+ 1 91.0542 -3.37 + 93.069 C7H9+ 1 93.0699 -9.88 + 95.0853 C7H11+ 1 95.0855 -2.04 + 97.0648 C6H9O+ 1 97.0648 -0.25 + 104.0606 C8H8+ 1 104.0621 -13.83 + 105.0695 C8H9+ 1 105.0699 -3.5 + 107.0487 C7H7O+ 1 107.0491 -3.95 + 107.0848 C8H11+ 1 107.0855 -6.69 + 109.0649 C7H9O+ 1 109.0648 1.23 + 111.0806 C7H11O+ 1 111.0804 1.81 + 113.0584 C6H9O2+ 1 113.0597 -11.93 + 113.0972 C7H13O+ 1 113.0961 10.13 + 117.0677 C9H9+ 1 117.0699 -18.63 + 119.0853 C9H11+ 1 119.0855 -1.79 + 121.0653 C8H9O+ 1 121.0648 4.51 + 121.101 C9H13+ 1 121.1012 -1.56 + 123.0806 C8H11O+ 1 123.0804 1 + 123.1166 C9H15+ 1 123.1168 -2.04 + 129.0701 C10H9+ 1 129.0699 2.1 + 131.0867 C10H11+ 1 131.0855 8.7 + 133.0253 C8H5O2+ 1 133.0284 -23.1 + 133.1025 C10H13+ 1 133.1012 9.9 + 135.0796 C9H11O+ 1 135.0804 -6.47 + 135.1169 C10H15+ 1 135.1168 0.78 + 137.0952 C9H13O+ 1 137.0961 -6.48 + 137.1338 C10H17+ 1 137.1325 9.29 + 143.0863 C11H11+ 1 143.0855 5.25 + 145.1016 C11H13+ 1 145.1012 2.86 + 147.1175 C11H15+ 1 147.1168 4.72 + 149.0974 C10H13O+ 1 149.0961 9.08 + 149.1301 C11H17+ 1 149.1325 -16.07 + 151.1121 C10H15O+ 1 151.1117 2.19 + 155.0859 C12H11+ 1 155.0855 2.67 + 157.1001 C12H13+ 1 157.1012 -6.81 + 159.1154 C12H15+ 1 159.1168 -8.76 + 161.131 C12H17+ 1 161.1325 -9.47 + 163.1126 C11H15O+ 1 163.1117 5.17 + 167.0855 C13H11+ 1 167.0855 -0.4 + 169.1 C13H13+ 1 169.1012 -6.96 + 171.1167 C13H15+ 1 171.1168 -0.85 + 172.1221 C13H16+ 1 172.1247 -15.11 + 173.0941 C12H13O+ 1 173.0961 -11.49 + 173.1319 C13H17+ 1 173.1325 -3.3 + 175.1102 C12H15O+ 1 175.1117 -8.64 + 175.1481 C13H19+ 1 175.1481 -0.03 + 177.1287 C12H17O+ 1 177.1274 7.13 + 179.1437 C12H19O+ 1 179.143 3.85 + 183.1175 C14H15+ 1 183.1168 3.87 + 184.1208 C14H16+ 1 184.1247 -21.13 + 185.097 C13H13O+ 1 185.0961 4.82 + 185.1328 C14H17+ 1 185.1325 1.74 + 186.1388 C14H18+ 1 186.1403 -8.22 + 187.1137 C13H15O+ 1 187.1117 10.58 + 187.1489 C14H19+ 1 187.1481 4.04 + 189.1268 C13H17O+ 1 189.1274 -3.37 + 191.1408 C13H19O+ 1 191.143 -11.74 + 197.131 C15H17+ 1 197.1325 -7.38 + 198.1397 C15H18+ 1 198.1403 -2.98 + 199.1493 C15H19+ 1 199.1481 5.96 + 201.1271 C14H17O+ 1 201.1274 -1.33 + 201.1638 C15H21+ 1 201.1638 0.32 + 203.1463 C14H19O+ 1 203.143 16.1 + 209.1339 C16H17+ 1 209.1325 6.6 + 211.1459 C16H19+ 1 211.1481 -10.58 + 213.1284 C15H17O+ 1 213.1274 4.7 + 213.1616 C16H21+ 1 213.1638 -10.41 + 215.1436 C15H19O+ 1 215.143 2.75 + 215.1795 C16H23+ 1 215.1794 0.5 + 219.1742 C15H23O+ 1 219.1743 -0.8 + 223.1488 C17H19+ 1 223.1481 3.11 + 226.1673 C17H22+ 1 226.1716 -18.94 + 227.1451 C16H19O+ 1 227.143 9.14 + 227.1775 C17H23+ 1 227.1794 -8.35 + 229.1581 C16H21O+ 1 229.1587 -2.52 + 231.1748 C16H23O+ 1 231.1743 1.98 + 232.1823 C16H24O+ 1 232.1822 0.41 + 237.1626 C18H21+ 1 237.1638 -4.75 + 239.1789 C18H23+ 1 239.1794 -2.15 + 240.1819 C18H24+ 1 240.1873 -22.22 + 241.1614 C17H21O+ 1 241.1587 11.43 + 245.1899 C17H25O+ 1 245.19 -0.53 + 253.1941 C19H25+ 1 253.1951 -3.97 + 255.1749 C18H23O+ 1 255.1743 2.2 + 255.2106 C19H27+ 1 255.2107 -0.66 + 257.1945 C18H25O+ 1 257.19 17.49 + 267.2061 C20H27+ 1 267.2107 -17.48 + 269.1884 C19H25O+ 1 269.19 -6.04 + 269.2233 C20H29+ 1 269.2264 -11.59 + 273.2211 C19H29O+ 1 273.2213 -0.72 + 274.2257 C19H30O+ 1 274.2291 -12.48 + 279.2085 C21H27+ 1 279.2107 -7.9 + 287.1937 C19H27O2+ 1 287.2006 -23.98 + 297.2215 C21H29O+ 1 297.2213 0.65 + 315.2306 C21H31O2+ 1 315.2319 -3.98 +PK$NUM_PEAK: 99 +PK$PEAK: m/z int. rel.int. + 71.0485 52.5 1 + 79.0541 1562.9 48 + 81.0711 2276.6 70 + 83.0493 2845.7 88 + 85.0654 1031.4 32 + 91.0539 637.3 19 + 93.069 940.5 29 + 95.0853 1271.2 39 + 97.0648 32059.6 999 + 104.0606 63.1 1 + 105.0695 1239.9 38 + 107.0487 267.5 8 + 107.0848 1477.1 46 + 109.0649 27667.2 862 + 111.0806 325.3 10 + 113.0584 166.1 5 + 113.0972 54.6 1 + 117.0677 108.4 3 + 119.0853 621.4 19 + 121.0653 426.8 13 + 121.101 1552.3 48 + 123.0806 2222.9 69 + 123.1166 251.7 7 + 129.0701 74.7 2 + 131.0867 718.7 22 + 133.0253 154.8 4 + 133.1025 1348.8 42 + 135.0796 178.5 5 + 135.1169 204.7 6 + 137.0952 662.1 20 + 137.1338 140.5 4 + 143.0863 575.4 17 + 145.1016 1439.7 44 + 147.1175 1032.7 32 + 149.0974 157.4 4 + 149.1301 205.4 6 + 151.1121 105.8 3 + 155.0859 76.4 2 + 157.1001 973.2 30 + 159.1154 1020.1 31 + 161.131 590.6 18 + 163.1126 596.5 18 + 167.0855 85.2 2 + 169.1 225.7 7 + 171.1167 748.2 23 + 172.1221 336.2 10 + 173.0941 34.3 1 + 173.1319 379.4 11 + 175.1102 66.3 2 + 175.1481 504.7 15 + 177.1287 1009.4 31 + 179.1437 281.1 8 + 183.1175 347 10 + 184.1208 84.5 2 + 185.097 59.5 1 + 185.1328 952.5 29 + 186.1388 85 2 + 187.1137 182.9 5 + 187.1489 388.7 12 + 189.1268 446 13 + 191.1408 69.8 2 + 197.131 425.1 13 + 198.1397 82.4 2 + 199.1493 342.2 10 + 201.1271 269.2 8 + 201.1638 221.9 6 + 203.1463 172 5 + 209.1339 242.6 7 + 211.1459 334.3 10 + 213.1284 152.1 4 + 213.1616 435.5 13 + 215.1436 338.4 10 + 215.1795 223.5 6 + 219.1742 134 4 + 223.1488 171 5 + 226.1673 112.5 3 + 227.1451 97.3 3 + 227.1775 217.4 6 + 229.1581 201.8 6 + 231.1748 65.5 2 + 232.1823 56.3 1 + 237.1626 242.9 7 + 239.1789 595.1 18 + 240.1819 84 2 + 241.1614 453 14 + 245.1899 203.3 6 + 253.1941 179.9 5 + 255.1749 66 2 + 255.2106 303.1 9 + 257.1945 67 2 + 267.2061 49.5 1 + 269.1884 64 1 + 269.2233 230.2 7 + 273.2211 255.1 7 + 274.2257 74.4 2 + 279.2085 559.7 17 + 287.1937 71.2 2 + 297.2215 748 23 + 315.2306 2189 68 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108706_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108706_F638.txt new file mode 100644 index 00000000000..c01f166d9c6 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108706_F638.txt @@ -0,0 +1,265 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108706_F638 +RECORD_TITLE: Progesterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1087 +CH$NAME: Progesterone +CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O2 +CH$EXACT_MASS: 314.2246 +CH$SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C +CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 +CH$LINK: CAS 57-83-0 +CH$LINK: CHEBI 17026 +CH$LINK: KEGG D00066 +CH$LINK: LIPIDMAPS LMST02030159 +CH$LINK: PUBCHEM CID:5994 +CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: CHEMSPIDER 5773 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1642 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.155 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 315.2323 +MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 533910 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-066s-7948000000-3ae806cf2c0a76286be0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0493 C4H7O+ 1 71.0491 1.75 + 79.0545 C6H7+ 1 79.0542 2.99 + 81.0705 C6H9+ 1 81.0699 7.33 + 83.0484 C5H7O+ 1 83.0491 -8.97 + 83.0839 C6H11+ 1 83.0855 -19.39 + 85.0646 C5H9O+ 1 85.0648 -2.8 + 91.055 C7H7+ 1 91.0542 8.18 + 93.0701 C7H9+ 1 93.0699 2.73 + 95.0487 C6H7O+ 1 95.0491 -4.19 + 95.0849 C7H11+ 1 95.0855 -6.84 + 97.0648 C6H9O+ 1 97.0648 -0.38 + 99.0788 C6H11O+ 1 99.0804 -16.96 + 105.0702 C8H9+ 1 105.0699 3.02 + 107.051 C7H7O+ 1 107.0491 17.28 + 107.0858 C8H11+ 1 107.0855 2.23 + 109.0645 C7H9O+ 1 109.0648 -2.32 + 111.0784 C7H11O+ 1 111.0804 -18.77 + 113.0979 C7H13O+ 1 113.0961 15.95 + 117.0679 C9H9+ 1 117.0699 -16.83 + 119.0846 C9H11+ 1 119.0855 -8.13 + 121.0655 C8H9O+ 1 121.0648 5.68 + 121.0999 C9H13+ 1 121.1012 -10.16 + 123.0801 C8H11O+ 1 123.0804 -2.6 + 123.1175 C9H15+ 1 123.1168 5.63 + 127.0732 C7H11O2+ 1 127.0754 -17.02 + 129.0685 C10H9+ 1 129.0699 -10.98 + 131.0846 C10H11+ 1 131.0855 -6.98 + 132.0556 C9H8O+ 1 132.057 -10.71 + 133.101 C10H13+ 1 133.1012 -1.17 + 135.1171 C10H15+ 1 135.1168 2.23 + 137.0956 C9H13O+ 1 137.0961 -3.71 + 143.0863 C11H11+ 1 143.0855 5.43 + 145.1004 C11H13+ 1 145.1012 -5.48 + 147.1168 C11H15+ 1 147.1168 -0.27 + 149.0943 C10H13O+ 1 149.0961 -11.92 + 149.1321 C11H17+ 1 149.1325 -2.69 + 151.108 C10H15O+ 1 151.1117 -24.89 + 157.0996 C12H13+ 1 157.1012 -10.19 + 158.1052 C12H14+ 1 158.109 -23.79 + 159.1164 C12H15+ 1 159.1168 -2.52 + 161.096 C11H13O+ 1 161.0961 -0.32 + 161.1327 C12H17+ 1 161.1325 1.55 + 163.1115 C11H15O+ 1 163.1117 -1.55 + 163.1453 C12H19+ 1 163.1481 -17.61 + 165.1253 C11H17O+ 1 165.1274 -12.68 + 167.083 C13H11+ 1 167.0855 -15.35 + 167.1098 C10H15O2+ 1 167.1067 18.69 + 169.0979 C13H13+ 1 169.1012 -19.33 + 171.1168 C13H15+ 1 171.1168 -0.17 + 173.0953 C12H13O+ 1 173.0961 -4.65 + 173.1322 C13H17+ 1 173.1325 -1.38 + 175.1129 C12H15O+ 1 175.1117 6.73 + 175.1461 C13H19+ 1 175.1481 -11.69 + 177.1282 C12H17O+ 1 177.1274 4.65 + 179.1392 C12H19O+ 1 179.143 -21.47 + 183.1153 C14H15+ 1 183.1168 -8.52 + 185.133 C14H17+ 1 185.1325 3.06 + 187.1101 C13H15O+ 1 187.1117 -8.8 + 187.1481 C14H19+ 1 187.1481 -0.21 + 188.1527 C14H20+ 1 188.156 -17.15 + 189.1269 C13H17O+ 1 189.1274 -2.43 + 189.1633 C14H21+ 1 189.1638 -2.52 + 191.1422 C13H19O+ 1 191.143 -4.53 + 195.1159 C15H15+ 1 195.1168 -4.84 + 197.13 C15H17+ 1 197.1325 -12.57 + 199.1492 C15H19+ 1 199.1481 5.19 + 201.1288 C14H17O+ 1 201.1274 7.16 + 201.1635 C15H21+ 1 201.1638 -1.29 + 203.1417 C14H19O+ 1 203.143 -6.83 + 205.1594 C14H21O+ 1 205.1587 3.43 + 209.1331 C16H17+ 1 209.1325 2.96 + 211.1481 C16H19+ 1 211.1481 0.02 + 213.1615 C16H21+ 1 213.1638 -10.7 + 215.1443 C15H19O+ 1 215.143 5.95 + 215.1807 C16H23+ 1 215.1794 5.98 + 216.1837 C16H24+ 1 216.1873 -16.26 + 217.1897 C16H25+ 1 217.1951 -24.78 + 223.146 C17H19+ 1 223.1481 -9.74 + 224.1532 C17H20+ 1 224.156 -12.13 + 225.1628 C17H21+ 1 225.1638 -4.55 + 227.1401 C16H19O+ 1 227.143 -12.76 + 227.1793 C17H23+ 1 227.1794 -0.63 + 228.1817 C17H24+ 1 228.1873 -24.18 + 229.1599 C16H21O+ 1 229.1587 5.34 + 229.1926 C17H25+ 1 229.1951 -11.01 + 231.1729 C16H23O+ 1 231.1743 -6.12 + 233.1896 C16H25O+ 1 233.19 -1.81 + 235.1715 C15H23O2+ 1 235.1693 9.33 + 237.1615 C18H21+ 1 237.1638 -9.48 + 239.1793 C18H23+ 1 239.1794 -0.73 + 240.1921 C18H24+ 1 240.1873 20.38 + 241.1564 C17H21O+ 1 241.1587 -9.54 + 245.1919 C17H25O+ 1 245.19 7.97 + 246.193 C17H26O+ 1 246.1978 -19.75 + 250.1685 C19H22+ 1 250.1716 -12.21 + 251.1778 C19H23+ 1 251.1794 -6.35 + 253.1957 C19H25+ 1 253.1951 2.54 + 255.2106 C19H27+ 1 255.2107 -0.67 + 257.1879 C18H25O+ 1 257.19 -8.14 + 269.1868 C19H25O+ 1 269.19 -11.7 + 269.2295 C20H29+ 1 269.2264 11.76 + 271.2038 C19H27O+ 1 271.2056 -6.8 + 273.2212 C19H29O+ 1 273.2213 -0.18 + 279.2108 C21H27+ 1 279.2107 0.33 + 280.2131 C21H28+ 1 280.2186 -19.52 + 297.2203 C21H29O+ 1 297.2213 -3.39 + 298.2225 C21H30O+ 1 298.2291 -22.15 + 315.2322 C21H31O2+ 1 315.2319 0.97 +PK$NUM_PEAK: 108 +PK$PEAK: m/z int. rel.int. + 71.0493 132.8 3 + 79.0545 1533.1 36 + 81.0705 595.2 14 + 83.0484 1072.1 25 + 83.0839 69.3 1 + 85.0646 1050.2 24 + 91.055 395.4 9 + 93.0701 196.1 4 + 95.0487 215.2 5 + 95.0849 438.4 10 + 97.0648 30246.3 713 + 99.0788 128.3 3 + 105.0702 145.4 3 + 107.051 185.7 4 + 107.0858 1378 32 + 109.0645 22035.4 519 + 111.0784 151 3 + 113.0979 75.6 1 + 117.0679 275.4 6 + 119.0846 755.2 17 + 121.0655 414.9 9 + 121.0999 1130.7 26 + 123.0801 1858.6 43 + 123.1175 282.1 6 + 127.0732 112 2 + 129.0685 79.9 1 + 131.0846 442.6 10 + 132.0556 56.3 1 + 133.101 642.3 15 + 135.1171 784.4 18 + 137.0956 390.5 9 + 143.0863 241.8 5 + 145.1004 1074.3 25 + 147.1168 848.5 20 + 149.0943 483 11 + 149.1321 429.2 10 + 151.108 107.1 2 + 157.0996 382.8 9 + 158.1052 154.2 3 + 159.1164 1306.4 30 + 161.096 143.7 3 + 161.1327 407.8 9 + 163.1115 682.6 16 + 163.1453 72.8 1 + 165.1253 78.2 1 + 167.083 70 1 + 167.1098 154 3 + 169.0979 144.3 3 + 171.1168 831.6 19 + 173.0953 95.1 2 + 173.1322 1077.8 25 + 175.1129 239 5 + 175.1461 84.1 1 + 177.1282 486.2 11 + 179.1392 241.4 5 + 183.1153 362 8 + 185.133 252.2 5 + 187.1101 107.4 2 + 187.1481 259.2 6 + 188.1527 83.8 1 + 189.1269 465.7 10 + 189.1633 154.4 3 + 191.1422 390 9 + 195.1159 99.9 2 + 197.13 130 3 + 199.1492 651.5 15 + 201.1288 268.8 6 + 201.1635 831.5 19 + 203.1417 318.5 7 + 205.1594 214.8 5 + 209.1331 202.1 4 + 211.1481 96 2 + 213.1615 416.8 9 + 215.1443 580.7 13 + 215.1807 791.3 18 + 216.1837 111 2 + 217.1897 265.6 6 + 223.146 408.6 9 + 224.1532 87.3 2 + 225.1628 117 2 + 227.1401 218.7 5 + 227.1793 574.4 13 + 228.1817 72.2 1 + 229.1599 452.2 10 + 229.1926 118 2 + 231.1729 313 7 + 233.1896 181.3 4 + 235.1715 51.8 1 + 237.1615 107 2 + 239.1793 1197 28 + 240.1921 71.6 1 + 241.1564 622.5 14 + 245.1919 250.7 5 + 246.193 118 2 + 250.1685 271.1 6 + 251.1778 161.4 3 + 253.1957 202.2 4 + 255.2106 1261.6 29 + 257.1879 223.3 5 + 269.1868 170.7 4 + 269.2295 256.3 6 + 271.2038 122.6 2 + 273.2212 602.4 14 + 279.2108 1483.5 34 + 280.2131 342.2 8 + 297.2203 6247 147 + 298.2225 218.3 5 + 315.2322 42364.4 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108706_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108706_FB57.txt new file mode 100644 index 00000000000..1ac649e6ef9 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108706_FB57.txt @@ -0,0 +1,175 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108706_FB57 +RECORD_TITLE: Progesterone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1087 +CH$NAME: Progesterone +CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O2 +CH$EXACT_MASS: 314.2246 +CH$SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C +CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 +CH$LINK: CAS 57-83-0 +CH$LINK: CHEBI 17026 +CH$LINK: KEGG D00066 +CH$LINK: LIPIDMAPS LMST02030159 +CH$LINK: PUBCHEM CID:5994 +CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: CHEMSPIDER 5773 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1696 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.155 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 315.2328 +MS$FOCUSED_ION: PRECURSOR_M/Z 315.2319 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 277675 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4j-9600000000-644081f8e42bf46cfd01 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0502 C4H7O+ 1 71.0491 14.35 + 77.0388 C6H5+ 1 77.0386 2.27 + 79.0545 C6H7+ 1 79.0542 4.01 + 80.0601 C6H8+ 1 80.0621 -24.59 + 81.0705 C6H9+ 1 81.0699 7.76 + 83.0485 C5H7O+ 1 83.0491 -7.86 + 85.0647 C5H9O+ 1 85.0648 -1.4 + 91.0543 C7H7+ 1 91.0542 1.18 + 93.07 C7H9+ 1 93.0699 1.84 + 94.0417 C6H6O+ 1 94.0413 3.72 + 95.0496 C6H7O+ 1 95.0491 4.59 + 95.0854 C7H11+ 1 95.0855 -1.45 + 97.065 C6H9O+ 1 97.0648 2.41 + 103.0531 C8H7+ 1 103.0542 -11.2 + 105.0693 C8H9+ 1 105.0699 -5.4 + 106.0771 C8H10+ 1 106.0777 -5.82 + 107.0501 C7H7O+ 1 107.0491 8.77 + 107.0861 C8H11+ 1 107.0855 5.28 + 108.0566 C7H8O+ 1 108.057 -3.37 + 109.0648 C7H9O+ 1 109.0648 -0.03 + 111.08 C7H11O+ 1 111.0804 -3.89 + 115.0521 C9H7+ 1 115.0542 -18.73 + 117.0696 C9H9+ 1 117.0699 -2.34 + 119.0858 C9H11+ 1 119.0855 2.1 + 121.0657 C8H9O+ 1 121.0648 7.79 + 121.1011 C9H13+ 1 121.1012 -0.27 + 122.0714 C8H10O+ 1 122.0726 -10.27 + 123.0798 C8H11O+ 1 123.0804 -5.1 + 124.0866 C8H12O+ 1 124.0883 -13.11 + 128.0602 C10H8+ 1 128.0621 -14.83 + 129.069 C10H9+ 1 129.0699 -6.46 + 131.0838 C10H11+ 1 131.0855 -12.9 + 133.0999 C10H13+ 1 133.1012 -9.29 + 135.0798 C9H11O+ 1 135.0804 -5.08 + 135.1152 C10H15+ 1 135.1168 -11.8 + 141.0683 C11H9+ 1 141.0699 -11.32 + 142.0764 C11H10+ 1 142.0777 -9.06 + 143.0862 C11H11+ 1 143.0855 4.99 + 144.0918 C11H12+ 1 144.0934 -10.59 + 145.1004 C11H13+ 1 145.1012 -5.34 + 146.0733 C10H10O+ 1 146.0726 4.93 + 147.117 C11H15+ 1 147.1168 1.36 + 149.1907 C9H25O+ 1 149.19 4.75 + 151.1104 C10H15O+ 1 151.1117 -8.87 + 153.0669 C12H9+ 1 153.0699 -19.35 + 154.0749 C12H10+ 1 154.0777 -18.28 + 155.086 C12H11+ 1 155.0855 2.99 + 156.0922 C12H12+ 1 156.0934 -7.25 + 157.1017 C12H13+ 1 157.1012 3.36 + 158.1102 C12H14+ 1 158.109 7.36 + 159.1163 C12H15+ 1 159.1168 -3.21 + 167.0854 C13H11+ 1 167.0855 -0.51 + 168.0931 C13H12+ 1 168.0934 -1.44 + 169.1052 C13H13+ 1 169.1012 23.67 + 171.1205 C13H15+ 1 171.1168 21.56 + 173.1305 C13H17+ 1 173.1325 -11.35 + 181.1011 C14H13+ 1 181.1012 -0.26 + 183.1156 C14H15+ 1 183.1168 -6.96 + 187.1103 C13H15O+ 1 187.1117 -7.65 + 198.1373 C15H18+ 1 198.1403 -14.91 + 199.1432 C15H19+ 1 199.1481 -24.93 + 228.1846 C17H24+ 1 228.1873 -11.77 + 239.1826 C18H23+ 1 239.1794 13.45 +PK$NUM_PEAK: 63 +PK$PEAK: m/z int. rel.int. + 71.0502 701 34 + 77.0388 2831.2 140 + 79.0545 7452.3 369 + 80.0601 251.9 12 + 81.0705 5187.6 257 + 83.0485 747.1 37 + 85.0647 240 11 + 91.0543 1661.6 82 + 93.07 2100.8 104 + 94.0417 371.4 18 + 95.0496 298.1 14 + 95.0854 1985.5 98 + 97.065 20133.5 999 + 103.0531 146 7 + 105.0693 2031.9 100 + 106.0771 263.7 13 + 107.0501 595.9 29 + 107.0861 320.2 15 + 108.0566 117.3 5 + 109.0648 18578.6 921 + 111.08 181.6 9 + 115.0521 133.9 6 + 117.0696 628.9 31 + 119.0858 1480.7 73 + 121.0657 324.4 16 + 121.1011 471.8 23 + 122.0714 75.6 3 + 123.0798 915 45 + 124.0866 50.9 2 + 128.0602 56 2 + 129.069 211.8 10 + 131.0838 476.2 23 + 133.0999 935.2 46 + 135.0798 79 3 + 135.1152 90.2 4 + 141.0683 161.5 8 + 142.0764 201 9 + 143.0862 193 9 + 144.0918 102.3 5 + 145.1004 590.9 29 + 146.0733 92.1 4 + 147.117 283.4 14 + 149.1907 28.1 1 + 151.1104 107.8 5 + 153.0669 116.4 5 + 154.0749 106.1 5 + 155.086 539.4 26 + 156.0922 150.9 7 + 157.1017 735.5 36 + 158.1102 207.1 10 + 159.1163 208.8 10 + 167.0854 114 5 + 168.0931 177.9 8 + 169.1052 29.1 1 + 171.1205 321 15 + 173.1305 282.8 14 + 181.1011 33.7 1 + 183.1156 71.9 3 + 187.1103 89.2 4 + 198.1373 80.1 3 + 199.1432 159.1 7 + 228.1846 77.6 3 + 239.1826 98.2 4 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108757_4D57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108757_4D57.txt new file mode 100644 index 00000000000..ccfcc14e2e2 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108757_4D57.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108757_4D57 +RECORD_TITLE: Progesterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-CH3]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1087 +CH$NAME: Progesterone +CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O2 +CH$EXACT_MASS: 314.2246 +CH$SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C +CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 +CH$LINK: CAS 57-83-0 +CH$LINK: CHEBI 17026 +CH$LINK: KEGG D00066 +CH$LINK: LIPIDMAPS LMST02030159 +CH$LINK: PUBCHEM CID:5994 +CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: CHEMSPIDER 5773 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 82-1208 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.265 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 299.2017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-CH3]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9635 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00dj-0090000000-2db83109ee4e912a9d3c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 274.1907 C18H26O2- 1 274.1938 -11.29 + 299.1971 C20H27O2- 1 299.2017 -15.13 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 274.1907 97.3 999 + 299.1971 64.6 663 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108758_5CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108758_5CB7.txt new file mode 100644 index 00000000000..8f0250cca96 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108758_5CB7.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108758_5CB7 +RECORD_TITLE: Progesterone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-CH3]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1087 +CH$NAME: Progesterone +CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O2 +CH$EXACT_MASS: 314.2246 +CH$SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C +CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 +CH$LINK: CAS 57-83-0 +CH$LINK: CHEBI 17026 +CH$LINK: KEGG D00066 +CH$LINK: LIPIDMAPS LMST02030159 +CH$LINK: PUBCHEM CID:5994 +CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: CHEMSPIDER 5773 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1505 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.289 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 299.2017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-CH3]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8112 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0006-0090000000-4716f7318447b879d0d2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 243.0799 C18H11O- 1 243.0815 -6.87 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 243.0799 51.3 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108759_63A5.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108759_63A5.txt new file mode 100644 index 00000000000..263aa76ce5f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108759_63A5.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108759_63A5 +RECORD_TITLE: Progesterone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-CH3]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1087 +CH$NAME: Progesterone +CH$NAME: (8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C21H30O2 +CH$EXACT_MASS: 314.2246 +CH$SMILES: CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C +CH$IUPAC: InChI=1S/C21H30O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h12,16-19H,4-11H2,1-3H3/t16-,17+,18-,19-,20-,21+/m0/s1 +CH$LINK: CAS 57-83-0 +CH$LINK: CHEBI 17026 +CH$LINK: KEGG D00066 +CH$LINK: LIPIDMAPS LMST02030159 +CH$LINK: PUBCHEM CID:5994 +CH$LINK: INCHIKEY RJKFOVLPORLFTN-LEKSSAKUSA-N +CH$LINK: CHEMSPIDER 5773 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 82-1471 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.237 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 299.2017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-CH3]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13591 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0290000000-ae0839218a6b623a15ef +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 111.0802 C7H11O- 1 111.0815 -12.07 + 299.2012 C20H27O2- 1 299.2017 -1.51 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 111.0802 78 316 + 299.2012 245.9 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108826_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108826_9C9C.txt new file mode 100644 index 00000000000..97eb1bdfc3c --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108826_9C9C.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108826_9C9C +RECORD_TITLE: Retinoic acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1088 +CH$NAME: Retinoic acid +CH$NAME: Tretinoin +CH$NAME: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H28O2 +CH$EXACT_MASS: 300.2089 +CH$SMILES: C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O +CH$IUPAC: InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ +CH$LINK: CAS 302-79-4 +CH$LINK: CHEBI 15367 +CH$LINK: KEGG D00094 +CH$LINK: LIPIDMAPS LMPR01090019 +CH$LINK: PUBCHEM CID:444795 +CH$LINK: INCHIKEY SHGAZHPCJJPHSC-YCNIQYBTSA-N +CH$LINK: CHEMSPIDER 392618 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 74-1625 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.171 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 255.2337 +MS$FOCUSED_ION: PRECURSOR_M/Z 299.2017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 61541 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-02di-5920000000-a0bc080f4bf60bfdca28 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0556 C6H7- 1 79.0553 2.93 + 119.0873 C9H11- 1 119.0866 5.86 + 145.1018 C11H13- 1 145.1023 -3.61 + 161.1296 C12H17- 1 161.1336 -24.86 + 225.1615 C17H21- 1 225.1649 -14.92 + 239.1811 C18H23- 1 239.1805 2.45 + 281.1966 C20H25O- 1 281.1911 19.48 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 79.0556 265.2 999 + 119.0873 204 768 + 145.1018 56.8 213 + 161.1296 178.9 673 + 225.1615 14 52 + 239.1811 58 218 + 281.1966 66.6 251 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108826_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108826_9CB7.txt new file mode 100644 index 00000000000..e03dfcd3cde --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108826_9CB7.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108826_9CB7 +RECORD_TITLE: Retinoic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1088 +CH$NAME: Retinoic acid +CH$NAME: Tretinoin +CH$NAME: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H28O2 +CH$EXACT_MASS: 300.2089 +CH$SMILES: C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O +CH$IUPAC: InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ +CH$LINK: CAS 302-79-4 +CH$LINK: CHEBI 15367 +CH$LINK: KEGG D00094 +CH$LINK: LIPIDMAPS LMPR01090019 +CH$LINK: PUBCHEM CID:444795 +CH$LINK: INCHIKEY SHGAZHPCJJPHSC-YCNIQYBTSA-N +CH$LINK: CHEMSPIDER 392618 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1580 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.167 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 255.2335 +MS$FOCUSED_ION: PRECURSOR_M/Z 299.2017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 64738 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4i-0090000000-bcd0757a036a3ee463f0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0556 C6H7- 1 79.0553 2.97 + 81.0714 C6H9- 1 81.071 5.6 + 97.0271 C5H5O2- 1 97.0295 -24.78 + 119.0861 C9H11- 1 119.0866 -4.61 + 175.0777 C11H11O2- 1 175.0765 6.88 + 217.1201 C14H17O2- 1 217.1234 -15.13 + 225.0895 C15H13O2- 1 225.0921 -11.59 + 239.1812 C18H23- 1 239.1805 2.64 + 255.2118 C19H27- 1 255.2118 0.06 + 299.2017 C20H27O2- 1 299.2017 0.15 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 79.0556 68.8 12 + 81.0714 161 30 + 97.0271 66.1 12 + 119.0861 455.6 85 + 175.0777 189 35 + 217.1201 67 12 + 225.0895 136.1 25 + 239.1812 45.4 8 + 255.2118 5313.3 999 + 299.2017 1682 316 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108827_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108827_B8BB.txt new file mode 100644 index 00000000000..52e623c8489 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108827_B8BB.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108827_B8BB +RECORD_TITLE: Retinoic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1088 +CH$NAME: Retinoic acid +CH$NAME: Tretinoin +CH$NAME: (2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H28O2 +CH$EXACT_MASS: 300.2089 +CH$SMILES: C\C(\C=C\C1=C(C)CCCC1(C)C)=C/C=C/C(/C)=C/C(O)=O +CH$IUPAC: InChI=1S/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+ +CH$LINK: CAS 302-79-4 +CH$LINK: CHEBI 15367 +CH$LINK: KEGG D00094 +CH$LINK: LIPIDMAPS LMPR01090019 +CH$LINK: PUBCHEM CID:444795 +CH$LINK: INCHIKEY SHGAZHPCJJPHSC-YCNIQYBTSA-N +CH$LINK: CHEMSPIDER 392618 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 74-1632 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.168 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 255.233 +MS$FOCUSED_ION: PRECURSOR_M/Z 299.2017 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 46328 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0aor-2890000000-346767b421b837dd1662 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.0558 C6H7- 1 79.0553 5.76 + 93.0731 C7H9- 1 93.071 22.32 + 105.0721 C8H9- 1 105.071 10.3 + 119.0861 C9H11- 1 119.0866 -4.35 + 131.0884 C10H11- 1 131.0866 13.26 + 169.1017 C13H13- 1 169.1023 -3.15 + 197.1362 C15H17- 1 197.1336 13.17 + 199.1497 C15H19- 1 199.1492 2.58 + 225.1306 C16H17O- 1 225.1285 9.38 + 239.1781 C18H23- 1 239.1805 -10.06 + 255.2122 C19H27- 1 255.2118 1.41 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 79.0558 294.8 212 + 93.0731 92.2 66 + 105.0721 208.2 150 + 119.0861 905.9 654 + 131.0884 80.2 57 + 169.1017 155.6 112 + 197.1362 66.2 47 + 199.1497 53.9 38 + 225.1306 23.1 16 + 239.1781 129.4 93 + 255.2122 1383.3 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108926_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108926_9C9C.txt new file mode 100644 index 00000000000..46075e3c8df --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108926_9C9C.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108926_9C9C +RECORD_TITLE: Rosmarinic acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1089 +CH$NAME: Rosmarinic acid +CH$NAME: (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H16O8 +CH$EXACT_MASS: 360.0845 +CH$SMILES: OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1 +CH$IUPAC: InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 +CH$LINK: CAS 537-15-5 +CH$LINK: CHEBI 50371 +CH$LINK: KEGG C01850 +CH$LINK: PUBCHEM CID:5281792 +CH$LINK: INCHIKEY DOUMFZQKYFQNTF-WUTVXBCWSA-N +CH$LINK: CHEMSPIDER 4445104 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1613 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.190 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 255.2332 +MS$FOCUSED_ION: PRECURSOR_M/Z 359.0772 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 64007 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0089-1900000000-98551daa5552b5039699 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.9927 C2HO3- 1 72.9931 -5.87 + 89.0396 C7H5- 1 89.0397 -1.31 + 91.0599 H11O5- 1 91.0612 -13.72 + 109.0294 C6H5O2- 1 109.0295 -1.34 + 109.0523 C3H9O4- 1 109.0506 15.49 + 109.07 H13O6- 1 109.0718 -16.4 + 111.0432 C6H7O2- 1 111.0452 -17.94 + 117.0325 C8H5O- 1 117.0346 -18.19 + 121.0284 C7H5O2- 1 121.0295 -8.75 + 123.0444 C7H7O2- 1 123.0452 -6.47 + 132.0186 C8H4O2- 1 132.0217 -23.19 + 133.0282 C8H5O2- 1 133.0295 -9.83 + 133.069 C2H13O6- 2 133.0718 -20.85 + 134.036 C8H6O2- 1 134.0373 -9.95 + 135.0455 C8H7O2- 1 135.0452 2.58 + 151.0373 C8H7O3- 1 151.0401 -18.02 + 161.0237 C9H5O3- 1 161.0244 -4.16 + 175.0972 C8H15O4- 1 175.0976 -2.01 + 179.0515 C13H7O- 1 179.0502 7.09 + 180.0239 C12H4O2- 2 180.0217 12.24 + 180.0587 C13H8O- 1 180.0581 3.4 + 181.0498 C9H9O4- 1 181.0506 -4.54 + 181.1008 C14H13- 1 181.1023 -8.34 + 196.0743 C10H12O4- 1 196.0741 0.82 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 72.9927 1427.3 555 + 89.0396 63.1 24 + 91.0599 12 4 + 109.0294 386.9 150 + 109.0523 58 22 + 109.07 29.4 11 + 111.0432 51.4 19 + 117.0325 26.6 10 + 121.0284 25.4 9 + 123.0444 567.5 220 + 132.0186 331.3 128 + 133.0282 2568.1 999 + 133.069 132.9 51 + 134.036 300 116 + 135.0455 1573.5 612 + 151.0373 19 7 + 161.0237 1326.7 516 + 175.0972 30.5 11 + 179.0515 114 44 + 180.0239 28 10 + 180.0587 78.1 30 + 181.0498 189.2 73 + 181.1008 29.8 11 + 196.0743 503.3 195 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108926_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108926_9CB7.txt new file mode 100644 index 00000000000..4feae1a63a1 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108926_9CB7.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108926_9CB7 +RECORD_TITLE: Rosmarinic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1089 +CH$NAME: Rosmarinic acid +CH$NAME: (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H16O8 +CH$EXACT_MASS: 360.0845 +CH$SMILES: OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1 +CH$IUPAC: InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 +CH$LINK: CAS 537-15-5 +CH$LINK: CHEBI 50371 +CH$LINK: KEGG C01850 +CH$LINK: PUBCHEM CID:5281792 +CH$LINK: INCHIKEY DOUMFZQKYFQNTF-WUTVXBCWSA-N +CH$LINK: CHEMSPIDER 4445104 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1695 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.189 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 255.2331 +MS$FOCUSED_ION: PRECURSOR_M/Z 359.0772 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 75972 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0900000000-da8105cf3c8f97cc7e62 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.9926 C2HO3- 1 72.9931 -7.12 + 77.0394 C6H5- 1 77.0397 -3.4 + 105.0338 C7H5O- 1 105.0346 -7.92 + 133.0272 C8H5O2- 1 133.0295 -17.11 + 135.0437 C8H7O2- 1 135.0452 -10.76 + 135.0809 C9H11O- 1 135.0815 -4.7 + 161.0239 C9H5O3- 1 161.0244 -3.5 + 179.0358 C9H7O4- 1 179.035 4.4 + 197.045 C9H9O5- 1 197.0455 -2.94 + 215.023 C8H7O7- 1 215.0197 15.01 + 247.1002 C14H15O4- 1 247.0976 10.74 + 265.0137 C15H5O5- 1 265.0142 -2.03 + 299.0203 C15H7O7- 1 299.0197 1.94 + 359.0789 C18H15O8- 1 359.0772 4.55 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 72.9926 639.3 115 + 77.0394 96.9 17 + 105.0338 133.6 24 + 133.0272 161.6 29 + 135.0437 203.2 36 + 135.0809 15.2 2 + 161.0239 5526.4 999 + 179.0358 799.8 144 + 197.045 1786 322 + 215.023 35 6 + 247.1002 40.3 7 + 265.0137 59.3 10 + 299.0203 97.1 17 + 359.0789 252.4 45 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108926_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108926_B8BB.txt new file mode 100644 index 00000000000..1099d463199 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N108926_B8BB.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N108926_B8BB +RECORD_TITLE: Rosmarinic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1089 +CH$NAME: Rosmarinic acid +CH$NAME: (2R)-3-(3,4-dihydroxyphenyl)-2-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H16O8 +CH$EXACT_MASS: 360.0845 +CH$SMILES: OC(=O)[C@@H](CC1=CC(O)=C(O)C=C1)OC(=O)\C=C\C1=CC(O)=C(O)C=C1 +CH$IUPAC: InChI=1S/C18H16O8/c19-12-4-1-10(7-14(12)21)3-6-17(23)26-16(18(24)25)9-11-2-5-13(20)15(22)8-11/h1-8,16,19-22H,9H2,(H,24,25)/b6-3+/t16-/m1/s1 +CH$LINK: CAS 537-15-5 +CH$LINK: CHEBI 50371 +CH$LINK: KEGG C01850 +CH$LINK: PUBCHEM CID:5281792 +CH$LINK: INCHIKEY DOUMFZQKYFQNTF-WUTVXBCWSA-N +CH$LINK: CHEMSPIDER 4445104 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1587 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.193 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 255.2334 +MS$FOCUSED_ION: PRECURSOR_M/Z 359.0772 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 64578 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0900000000-853e5f9778bf415005cf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.9933 C2HO3- 1 72.9931 2.3 + 123.0457 C7H7O2- 1 123.0452 4.68 + 133.0277 C8H5O2- 1 133.0295 -13.83 + 133.0661 C9H9O- 1 133.0659 1.95 + 134.0385 C8H6O2- 1 134.0373 8.87 + 135.0453 C8H7O2- 1 135.0452 1.25 + 151.0378 C8H7O3- 1 151.0401 -15.31 + 161.0246 C9H5O3- 1 161.0244 0.97 + 162.0329 C9H6O3- 1 162.0322 4.09 + 179.0338 C9H7O4- 1 179.035 -6.35 + 179.0833 C14H11- 1 179.0866 -18.59 + 180.0385 C9H8O4- 1 180.0428 -23.7 + 196.0732 C10H12O4- 1 196.0741 -4.49 + 197.0449 C9H9O5- 1 197.0455 -3.51 + 198.0487 C16H6- 2 198.0475 6.12 + 204.9887 C13HO3- 1 204.9931 -21.65 + 268.9786 C13HO7- 1 268.9728 21.82 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 72.9933 829.9 150 + 123.0457 229.5 41 + 133.0277 321.4 58 + 133.0661 18.2 3 + 134.0385 64.3 11 + 135.0453 654.1 118 + 151.0378 74.6 13 + 161.0246 5518.3 999 + 162.0329 59.4 10 + 179.0338 1211 219 + 179.0833 65.1 11 + 180.0385 112.4 20 + 196.0732 127.1 23 + 197.0449 1036.6 187 + 198.0487 123.1 22 + 204.9887 32.5 5 + 268.9786 16 2 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109006_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109006_EF88.txt new file mode 100644 index 00000000000..436b052b39d --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109006_EF88.txt @@ -0,0 +1,103 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109006_EF88 +RECORD_TITLE: Sphinganine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1090 +CH$NAME: Sphinganine +CH$NAME: (2S,3R)-2-aminooctadecane-1,3-diol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H39NO2 +CH$EXACT_MASS: 301.2981 +CH$SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO +CH$IUPAC: InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 +CH$LINK: CAS 764-22-7 +CH$LINK: CHEBI 16566 +CH$LINK: KEGG C00836 +CH$LINK: LIPIDMAPS LMSP01020001 +CH$LINK: PUBCHEM CID:91486 +CH$LINK: INCHIKEY OTKJDMGTUTTYMP-ZWKOTPCHSA-N +CH$LINK: CHEMSPIDER 82609 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1120 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.153 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 302.3067 +MS$FOCUSED_ION: PRECURSOR_M/Z 302.3054 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 83808 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0f8a-9170000000-93b3b131d2041a819f96 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 -1.06 + 71.0497 C4H7O+ 1 71.0491 7.5 + 71.0866 C5H11+ 1 71.0855 14.72 + 79.0544 C6H7+ 1 79.0542 2.56 + 81.0699 C6H9+ 1 81.0699 -0.23 + 83.0854 C6H11+ 1 83.0855 -1.62 + 85.1002 C6H13+ 1 85.1012 -11.21 + 88.0763 C4H10NO+ 1 88.0757 7.18 + 93.0685 C7H9+ 1 93.0699 -14.8 + 95.0856 C7H11+ 1 95.0855 0.75 + 97.1019 C7H13+ 1 97.1012 6.95 + 107.0867 C8H11+ 1 107.0855 10.61 + 109.1005 C8H13+ 1 109.1012 -6.43 + 111.1164 C8H15+ 1 111.1168 -3.94 + 123.1155 C9H15+ 1 123.1168 -10.5 + 151.1511 C11H19+ 1 151.1481 19.52 + 170.1893 C11H24N+ 1 170.1903 -6.29 + 212.2325 C14H30N+ 1 212.2373 -22.4 + 226.2546 C15H32N+ 1 226.2529 7.6 + 238.131 C17H18O+ 1 238.1352 -17.75 + 240.2683 C16H34N+ 1 240.2686 -1.07 + 254.285 C17H36N+ 1 254.2842 3.13 + 255.2885 C17H37N+ 1 255.2921 -13.78 + 266.284 C18H36N+ 1 266.2842 -0.78 + 284.2956 C18H38NO+ 1 284.2948 2.89 + 285.2977 C18H39NO+ 1 285.3026 -17.35 + 302.3035 C18H40NO2+ 1 302.3054 -6.2 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 70.0651 481.3 113 + 71.0497 722.8 169 + 71.0866 854.7 200 + 79.0544 183.5 43 + 81.0699 2668.4 626 + 83.0854 1437.9 337 + 85.1002 367 86 + 88.0763 51.1 12 + 93.0685 101.2 23 + 95.0856 3413.4 801 + 97.1019 1598.9 375 + 107.0867 170.7 40 + 109.1005 1074.1 252 + 111.1164 94.3 22 + 123.1155 365.6 85 + 151.1511 139.5 32 + 170.1893 108.3 25 + 212.2325 136.6 32 + 226.2546 25.1 5 + 238.131 89.8 21 + 240.2683 395.1 92 + 254.285 4253 999 + 255.2885 455.8 107 + 266.284 978.9 229 + 284.2956 3280.4 770 + 285.2977 489.6 115 + 302.3035 49 11 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109006_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109006_F638.txt new file mode 100644 index 00000000000..0adfc6f9588 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109006_F638.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109006_F638 +RECORD_TITLE: Sphinganine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1090 +CH$NAME: Sphinganine +CH$NAME: (2S,3R)-2-aminooctadecane-1,3-diol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H39NO2 +CH$EXACT_MASS: 301.2981 +CH$SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO +CH$IUPAC: InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 +CH$LINK: CAS 764-22-7 +CH$LINK: CHEBI 16566 +CH$LINK: KEGG C00836 +CH$LINK: LIPIDMAPS LMSP01020001 +CH$LINK: PUBCHEM CID:91486 +CH$LINK: INCHIKEY OTKJDMGTUTTYMP-ZWKOTPCHSA-N +CH$LINK: CHEMSPIDER 82609 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1265 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.153 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 302.3064 +MS$FOCUSED_ION: PRECURSOR_M/Z 302.3054 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 201200 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0f89-2093000000-7fd275ad4730e65f7544 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0651 C4H8N+ 1 70.0651 0.11 + 71.0482 C4H7O+ 1 71.0491 -12.82 + 71.0856 C5H11+ 1 71.0855 1.06 + 81.07 C6H9+ 1 81.0699 1.08 + 83.0859 C6H11+ 1 83.0855 4.08 + 95.0848 C7H11+ 1 95.0855 -7.49 + 97.1009 C7H13+ 1 97.1012 -2.49 + 109.1019 C8H13+ 1 109.1012 6.45 + 111.1169 C8H15+ 1 111.1168 0.45 + 123.1159 C9H15+ 1 123.1168 -7.62 + 124.1149 C8H14N+ 1 124.1121 22.85 + 179.182 C13H23+ 1 179.1794 14.15 + 184.2056 C12H26N+ 1 184.206 -1.93 + 240.2698 C16H34N+ 1 240.2686 5.12 + 249.2545 C18H33+ 1 249.2577 -12.81 + 254.2842 C17H36N+ 1 254.2842 -0.1 + 255.287 C17H37N+ 1 255.2921 -19.79 + 266.2837 C18H36N+ 1 266.2842 -1.95 + 267.2886 C18H37N+ 1 267.2921 -12.85 + 284.2953 C18H38NO+ 1 284.2948 1.92 + 285.2977 C18H39NO+ 1 285.3026 -17.27 + 302.3056 C18H40NO2+ 1 302.3054 0.95 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 70.0651 394 16 + 71.0482 356.4 15 + 71.0856 856.7 36 + 81.07 1661.3 71 + 83.0859 1066 45 + 95.0848 2470.8 106 + 97.1009 855.2 36 + 109.1019 1561.5 67 + 111.1169 501.4 21 + 123.1159 428.8 18 + 124.1149 71 3 + 179.182 143.4 6 + 184.2056 142 6 + 240.2698 726.6 31 + 249.2545 64.4 2 + 254.2842 4013.6 172 + 255.287 930.1 39 + 266.2837 2844.9 122 + 267.2886 293.8 12 + 284.2953 23235.4 999 + 285.2977 941 40 + 302.3056 12571.2 540 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109006_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109006_FB57.txt new file mode 100644 index 00000000000..de8b56aa7bc --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109006_FB57.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109006_FB57 +RECORD_TITLE: Sphinganine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1090 +CH$NAME: Sphinganine +CH$NAME: (2S,3R)-2-aminooctadecane-1,3-diol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H39NO2 +CH$EXACT_MASS: 301.2981 +CH$SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO +CH$IUPAC: InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 +CH$LINK: CAS 764-22-7 +CH$LINK: CHEBI 16566 +CH$LINK: KEGG C00836 +CH$LINK: LIPIDMAPS LMSP01020001 +CH$LINK: PUBCHEM CID:91486 +CH$LINK: INCHIKEY OTKJDMGTUTTYMP-ZWKOTPCHSA-N +CH$LINK: CHEMSPIDER 82609 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-539 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.153 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 302.3064 +MS$FOCUSED_ION: PRECURSOR_M/Z 302.3054 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 17473 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00c0-9000000000-d5251a840ca3d0a36e1e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0655 C4H8N+ 1 70.0651 5.12 + 71.048 C4H7O+ 1 71.0491 -16.14 + 71.0844 C5H11+ 1 71.0855 -16.05 + 77.0383 C6H5+ 1 77.0386 -3.4 + 79.0548 C6H7+ 1 79.0542 7.77 + 81.069 C6H9+ 1 81.0699 -10.47 + 92.9967 C5HO2+ 1 92.9971 -4.68 + 95.0841 C7H11+ 1 95.0855 -15.33 + 97.1003 C7H13+ 1 97.1012 -9.41 + 241.2389 C15H31NO+ 1 241.24 -4.72 + 254.2818 C17H36N+ 1 254.2842 -9.74 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 70.0655 984.5 999 + 71.048 67.6 68 + 71.0844 51.6 52 + 77.0383 453 459 + 79.0548 742.2 753 + 81.069 605.4 614 + 92.9967 173.6 176 + 95.0841 375.6 381 + 97.1003 178.1 180 + 241.2389 48.1 48 + 254.2818 55.2 56 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109012_1273.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109012_1273.txt new file mode 100644 index 00000000000..cfea4b45103 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109012_1273.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109012_1273 +RECORD_TITLE: Sphinganine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1090 +CH$NAME: Sphinganine +CH$NAME: (2S,3R)-2-aminooctadecane-1,3-diol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H39NO2 +CH$EXACT_MASS: 301.2981 +CH$SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO +CH$IUPAC: InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 +CH$LINK: CAS 764-22-7 +CH$LINK: CHEBI 16566 +CH$LINK: KEGG C00836 +CH$LINK: LIPIDMAPS LMSP01020001 +CH$LINK: PUBCHEM CID:91486 +CH$LINK: INCHIKEY OTKJDMGTUTTYMP-ZWKOTPCHSA-N +CH$LINK: CHEMSPIDER 82609 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-731 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.265 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 302.3065 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.2948 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6390 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0f7k-8290000000-fb0a4984fa1414759f7d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0634 C4H8N+ 1 70.0651 -24.13 + 85.1024 C6H13+ 1 85.1012 14.26 + 95.0869 C7H11+ 1 95.0855 14.82 + 109.1008 C8H13+ 1 109.1012 -3.72 + 254.2836 C17H36N+ 1 254.2842 -2.58 + 266.2815 C18H36N+ 1 266.2842 -10.14 + 284.2942 C18H38NO+ 1 284.2948 -2.13 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 70.0634 91.8 212 + 85.1024 100.7 233 + 95.0869 431 999 + 109.1008 156.1 361 + 254.2836 245 567 + 266.2815 70.4 163 + 284.2942 351.2 813 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109012_E098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109012_E098.txt new file mode 100644 index 00000000000..c18d1bd6ca3 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109012_E098.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109012_E098 +RECORD_TITLE: Sphinganine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1090 +CH$NAME: Sphinganine +CH$NAME: (2S,3R)-2-aminooctadecane-1,3-diol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H39NO2 +CH$EXACT_MASS: 301.2981 +CH$SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO +CH$IUPAC: InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 +CH$LINK: CAS 764-22-7 +CH$LINK: CHEBI 16566 +CH$LINK: KEGG C00836 +CH$LINK: LIPIDMAPS LMSP01020001 +CH$LINK: PUBCHEM CID:91486 +CH$LINK: INCHIKEY OTKJDMGTUTTYMP-ZWKOTPCHSA-N +CH$LINK: CHEMSPIDER 82609 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 81-285 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.265 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 302.3059 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.2948 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 12374 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-2090000000-7ad412e8900f8a5ebb0a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0712 C6H9+ 1 81.0699 16.71 + 85.0997 C6H13+ 1 85.1012 -17.66 + 95.085 C7H11+ 1 95.0855 -5.26 + 254.2829 C17H36N+ 1 254.2842 -5.25 + 266.2822 C18H36N+ 1 266.2842 -7.46 + 284.2935 C18H38NO+ 1 284.2948 -4.41 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 81.0712 158.4 85 + 85.0997 50 27 + 95.085 438.2 237 + 254.2829 342.6 185 + 266.2822 209 113 + 284.2935 1844.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109018_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109018_9EE2.txt new file mode 100644 index 00000000000..9592fe43019 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109018_9EE2.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109018_9EE2 +RECORD_TITLE: Sphinganine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1090 +CH$NAME: Sphinganine +CH$NAME: (2S,3R)-2-aminooctadecane-1,3-diol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H39NO2 +CH$EXACT_MASS: 301.2981 +CH$SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO +CH$IUPAC: InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 +CH$LINK: CAS 764-22-7 +CH$LINK: CHEBI 16566 +CH$LINK: KEGG C00836 +CH$LINK: LIPIDMAPS LMSP01020001 +CH$LINK: PUBCHEM CID:91486 +CH$LINK: INCHIKEY OTKJDMGTUTTYMP-ZWKOTPCHSA-N +CH$LINK: CHEMSPIDER 82609 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-393 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.265 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 302.3059 +MS$FOCUSED_ION: PRECURSOR_M/Z 324.2873 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8332 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-0009000000-2545220e3bf060a1f4f3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 324.2865 C18H39NNaO2+ 1 324.2873 -2.44 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 324.2865 1773.4 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109018_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109018_CC60.txt new file mode 100644 index 00000000000..0822911658f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109018_CC60.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109018_CC60 +RECORD_TITLE: Sphinganine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1090 +CH$NAME: Sphinganine +CH$NAME: (2S,3R)-2-aminooctadecane-1,3-diol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H39NO2 +CH$EXACT_MASS: 301.2981 +CH$SMILES: CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO +CH$IUPAC: InChI=1S/C18H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(21)17(19)16-20/h17-18,20-21H,2-16,19H2,1H3/t17-,18+/m0/s1 +CH$LINK: CAS 764-22-7 +CH$LINK: CHEBI 16566 +CH$LINK: KEGG C00836 +CH$LINK: LIPIDMAPS LMSP01020001 +CH$LINK: PUBCHEM CID:91486 +CH$LINK: INCHIKEY OTKJDMGTUTTYMP-ZWKOTPCHSA-N +CH$LINK: CHEMSPIDER 82609 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 98-326 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.265 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 302.3065 +MS$FOCUSED_ION: PRECURSOR_M/Z 324.2873 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1449 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-00di-0009000000-f01de837946c0311ee71 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 324.2866 C18H39NNaO2+ 1 324.2873 -2.24 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 324.2866 279 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109134_3B51.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109134_3B51.txt new file mode 100644 index 00000000000..ca55c918bed --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109134_3B51.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109134_3B51 +RECORD_TITLE: N-(octadecanoyl)-sphing-4-enine-1-phosphocholine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+CH3COO]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1091 +CH$NAME: N-(octadecanoyl)-sphing-4-enine-1-phosphocholine +CH$NAME: [(E,2S,3R)-3-hydroxy-2-(octadecanoylamino)octadec-4-enyl] 2-(trimethylazaniumyl)ethyl phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C41H83N2O6P +CH$EXACT_MASS: 730.5989 +CH$SMILES: C[N+](C)(C)CCOP([O-])(=O)OC[C@H](NC(=O)CCCCCCCCCCCCCCCCC)[C@H](O)\C=C\CCCCCCCCCCCCC +CH$IUPAC: InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+/t39-,40+/m0/s1 +CH$LINK: CAS 58909-84-5 +CH$LINK: CHEBI 83358 +CH$LINK: LIPIDMAPS LMSP03010001 +CH$LINK: PUBCHEM CID:6453725 +CH$LINK: INCHIKEY LKQLRGMMMAHREN-YJFXYUILSA-N +CH$LINK: CHEMSPIDER 4956085 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1579 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.310 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 789.6127 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+CH3COO]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8658 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014r-0110323900-fe16c75bf8041be77673 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 149.111 C7H18OP- 3 149.1101 6.14 + 162.1522 C4H23N2O2P- 4 162.1503 12.09 + 245.1527 C9H26O5P- 6 245.1523 1.51 + 263.9977 C15H5O3P- 10 263.9982 -1.93 + 372.1009 C19H19NO5P- 12 372.1006 0.78 + 402.973 C31P- 8 402.9743 -3.28 + 453.2429 C31H33O3- 14 453.2435 -1.31 + 488.1 C29H16N2O6- 12 488.1014 -2.88 + 539.9452 C33HO7P- 2 539.9465 -2.57 + 559.5547 C30H76N2O4P- 14 559.5548 -0.16 + 562.5741 C31H78O7- 14 562.5753 -2.15 + 605.464 C36H63NO6- 15 605.4661 -3.4 + 637.3186 C43H43NO4- 12 637.3198 -1.81 + 696.5437 C43H72N2O5- 10 696.5447 -1.39 + 715.573 C40H80N2O6P- 5 715.5759 -4.07 + 716.5803 C40H81N2O6P- 6 716.5838 -4.9 + 789.6177 C43H86N2O8P- 1 789.6127 6.32 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 149.111 34.2 133 + 162.1522 38.4 150 + 245.1527 40 156 + 263.9977 37.2 145 + 372.1009 18.2 71 + 402.973 83.2 325 + 453.2429 38.6 150 + 488.1 31.5 123 + 539.9452 40.8 159 + 559.5547 28.5 111 + 562.5741 40.5 158 + 605.464 16.9 65 + 637.3186 102.6 401 + 696.5437 18 70 + 715.573 255.5 999 + 716.5803 83.9 327 + 789.6177 56.3 220 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109326_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109326_9CB7.txt new file mode 100644 index 00000000000..5f3fa08288f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109326_9CB7.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109326_9CB7 +RECORD_TITLE: Stearic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1093 +CH$NAME: Stearic acid +CH$NAME: octadecanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H36O2 +CH$EXACT_MASS: 284.2715 +CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)O +CH$IUPAC: InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) +CH$LINK: CAS 57-11-4 +CH$LINK: CHEBI 28842 +CH$LINK: KEGG D00119 +CH$LINK: LIPIDMAPS LMFA01010018 +CH$LINK: PUBCHEM CID:5281 +CH$LINK: INCHIKEY QIQXTHQIDYTFRH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5091 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 83-1630 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.121 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 283.2643 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 72414 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0090000000-ea8d3e17aa765f2cbcfa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 173.1568 C10H21O2- 1 173.1547 12.15 + 254.0317 C18H6O2- 1 254.0373 -22.1 + 283.2642 C18H35O2- 1 283.2643 -0.18 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 173.1568 55.8 4 + 254.0317 50.4 4 + 283.2642 12373.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109326_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109326_B8BB.txt new file mode 100644 index 00000000000..a37f9dffeb4 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109326_B8BB.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109326_B8BB +RECORD_TITLE: Stearic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1093 +CH$NAME: Stearic acid +CH$NAME: octadecanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C18H36O2 +CH$EXACT_MASS: 284.2715 +CH$SMILES: CCCCCCCCCCCCCCCCCC(=O)O +CH$IUPAC: InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20) +CH$LINK: CAS 57-11-4 +CH$LINK: CHEBI 28842 +CH$LINK: KEGG D00119 +CH$LINK: LIPIDMAPS LMFA01010018 +CH$LINK: PUBCHEM CID:5281 +CH$LINK: INCHIKEY QIQXTHQIDYTFRH-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5091 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-1631 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.402 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 283.2643 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6196 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-001i-0090000000-b9c99198b3ae3b27c2fb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 283.2637 C18H35O2- 1 283.2643 -2.09 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 283.2637 387.8 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109414_1273.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109414_1273.txt new file mode 100644 index 00000000000..7a025f8f45e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109414_1273.txt @@ -0,0 +1,130 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109414_1273 +RECORD_TITLE: Taurocholic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1094 +CH$NAME: Taurocholic acid +CH$NAME: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C26H45NO7S +CH$EXACT_MASS: 515.2917 +CH$SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +CH$IUPAC: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 +CH$LINK: CAS 81-24-3 +CH$LINK: CHEBI 28865 +CH$LINK: LIPIDMAPS LMST05040001 +CH$LINK: PUBCHEM CID:6675 +CH$LINK: INCHIKEY WBWWGRHZICKQGZ-HZAMXZRMSA-N +CH$LINK: CHEMSPIDER 6423 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-464 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.212 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 398.2425 +MS$FOCUSED_ION: PRECURSOR_M/Z 498.2884 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 23339 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-052r-0496200000-7ea177412b27ddc6146d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0488 C4H7O+ 1 71.0491 -4.97 + 87.0449 C4H7O2+ 1 87.0441 9.19 + 104.9902 C2H3NO2S+ 1 104.9879 21.53 + 108.0887 H14NO5+ 1 108.0866 18.7 + 121.063 C8H9O+ 1 121.0648 -15 + 126.021 C2H8NO3S+ 2 126.0219 -7.35 + 131.0863 C10H11+ 2 131.0855 5.92 + 143.0861 C11H11+ 2 143.0855 3.84 + 145.0996 C11H13+ 2 145.1012 -10.91 + 163.1113 C11H15O+ 3 163.1117 -2.67 + 179.084 C14H11+ 2 179.0855 -8.4 + 185.1293 C3H23NO5S+ 3 185.1291 0.96 + 187.1434 C3H25NO5S+ 3 187.1448 -7.66 + 190.1296 C5H20NO6+ 3 190.1285 5.76 + 199.1456 C4H25NO5S+ 3 199.1448 3.8 + 201.1604 C4H27NO5S+ 3 201.1604 -0.2 + 208.0661 C7H14NO4S+ 1 208.0638 11.08 + 209.1315 C16H17+ 3 209.1325 -4.44 + 210.1386 C5H24NO5S+ 4 210.137 7.54 + 211.1466 C16H19+ 4 211.1481 -7.17 + 213.1637 C16H21+ 3 213.1638 -0.35 + 217.1558 C4H27NO6S+ 3 217.1554 1.98 + 225.1631 C17H21+ 3 225.1638 -3.23 + 227.1435 C16H19O+ 4 227.143 2.06 + 227.1795 C17H23+ 3 227.1794 0.13 + 229.1552 C5H27NO6S+ 3 229.1554 -0.51 + 234.0774 C12H12NO4+ 2 234.0761 5.83 + 241.1919 C7H31NO5S+ 4 241.1917 0.58 + 243.176 C14H27OS+ 4 243.1777 -6.85 + 256.9643 C16HO2S+ 1 256.9692 -19.03 + 257.9697 C15NO2S+ 1 257.9644 20.48 + 293.2257 C22H29+ 5 293.2264 -2.46 + 319.2382 C13H37NO5S+ 5 319.2387 -1.4 + 337.2515 C24H33O+ 6 337.2526 -3.24 + 338.2518 C20H36NOS+ 6 338.2512 1.73 + 339.9721 C19H2NO4S+ 2 339.9699 6.54 + 349.0056 C18H7NO5S+ 5 349.0039 4.67 + 355.2596 C24H35O2+ 4 355.2632 -10.01 + 362.1723 C20H26O6+ 5 362.1724 -0.21 + 462.2666 C26H40NO4S+ 1 462.2673 -1.36 + 463.2717 C26H41NO4S+ 1 463.2751 -7.4 +PK$NUM_PEAK: 41 +PK$PEAK: m/z int. rel.int. + 71.0488 120.9 101 + 87.0449 80.2 67 + 104.9902 120.4 100 + 108.0887 79.4 66 + 121.063 47.1 39 + 126.021 433.3 362 + 131.0863 58.7 49 + 143.0861 155.5 129 + 145.0996 116.2 97 + 163.1113 68.4 57 + 179.084 41.3 34 + 185.1293 39.4 32 + 187.1434 87.7 73 + 190.1296 54.9 45 + 199.1456 179 149 + 201.1604 43.6 36 + 208.0661 266.4 222 + 209.1315 376 314 + 210.1386 73.4 61 + 211.1466 107.3 89 + 213.1637 130.8 109 + 217.1558 123.6 103 + 225.1631 209.3 175 + 227.1435 283.9 237 + 227.1795 193.5 161 + 229.1552 127.2 106 + 234.0774 95.2 79 + 241.1919 253 211 + 243.176 127.3 106 + 256.9643 260.9 218 + 257.9697 54 45 + 293.2257 135 112 + 319.2382 333.3 278 + 337.2515 1195 999 + 338.2518 276.8 231 + 339.9721 39.3 32 + 349.0056 75.3 62 + 355.2596 44 36 + 362.1723 78.6 65 + 462.2666 544.3 454 + 463.2717 106.9 89 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109414_A098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109414_A098.txt new file mode 100644 index 00000000000..c9dd1884f0b --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109414_A098.txt @@ -0,0 +1,140 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109414_A098 +RECORD_TITLE: Taurocholic acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1094 +CH$NAME: Taurocholic acid +CH$NAME: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C26H45NO7S +CH$EXACT_MASS: 515.2917 +CH$SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +CH$IUPAC: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 +CH$LINK: CAS 81-24-3 +CH$LINK: CHEBI 28865 +CH$LINK: LIPIDMAPS LMST05040001 +CH$LINK: PUBCHEM CID:6675 +CH$LINK: INCHIKEY WBWWGRHZICKQGZ-HZAMXZRMSA-N +CH$LINK: CHEMSPIDER 6423 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 91-457 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.210 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 398.2432 +MS$FOCUSED_ION: PRECURSOR_M/Z 498.2884 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 20314 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a6r-0930000000-1d5daf42a131a8bf6f78 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 91.0528 C7H7+ 1 91.0542 -15.96 + 95.0888 C4H15S+ 1 95.0889 -1.53 + 105.0698 C8H9+ 1 105.0699 -1.17 + 109.0999 C8H13+ 1 109.1012 -11.65 + 119.0873 C6H15S+ 2 119.0889 -13.79 + 126.0222 C2H8NO3S+ 1 126.0219 1.73 + 131.0857 C10H11+ 2 131.0855 1.19 + 132.0913 C10H12+ 1 132.0934 -15.44 + 133.1003 C10H13+ 1 133.1012 -6.59 + 136.1209 C2H18NO5+ 1 136.1179 21.52 + 142.0774 C11H10+ 2 142.0777 -1.94 + 143.085 C11H11+ 2 143.0855 -3.49 + 145.1008 C11H13+ 2 145.1012 -2.75 + 146.1014 C3H16NO5+ 2 146.1023 -6.16 + 157.1025 C12H13+ 2 157.1012 8.29 + 159.1191 C9H19S+ 3 159.1202 -7.03 + 161.1337 C12H17+ 2 161.1325 7.85 + 170.105 C2H20NO5S+ 3 170.1057 -4.14 + 171.1189 C10H19S+ 3 171.1202 -7.48 + 171.1788 C8H27OS+ 3 171.1777 6.19 + 173.1297 C2H23NO5S+ 3 173.1291 2.94 + 177.1247 CH23NO6S+ 3 177.1241 3.8 + 180.0921 C14H12+ 2 180.0934 -6.97 + 183.1187 C11H19S+ 3 183.1202 -7.96 + 185.0989 C10H17OS+ 3 185.0995 -3.09 + 185.1331 C14H17+ 3 185.1325 3.28 + 189.1648 C14H21+ 3 189.1638 5.53 + 199.1126 C14H15O+ 4 199.1117 4.56 + 199.1496 C15H19+ 4 199.1481 7.52 + 203.1795 C15H23+ 3 203.1794 0.59 + 208.0642 C7H14NO4S+ 2 208.0638 2.03 + 209.1315 C16H17+ 3 209.1325 -4.73 + 212.1163 C4H22NO6S+ 3 212.1162 0.3 + 213.1632 C16H21+ 3 213.1638 -2.52 + 215.1439 C15H19O+ 4 215.143 4.11 + 223.1511 C14H23S+ 3 223.1515 -2 + 225.1608 C6H27NO5S+ 3 225.1604 1.76 + 227.1767 C6H29NO5S+ 3 227.1761 2.79 + 249.104 C10H19NO4S+ 2 249.1029 4.49 + 251.1841 C12H27O5+ 5 251.1853 -4.69 + 253.1577 C18H21O+ 4 253.1587 -3.99 + 281.1875 C9H31NO6S+ 5 281.1867 3.12 + 281.2272 C21H29+ 4 281.2264 2.87 + 337.2519 C24H33O+ 5 337.2526 -2.1 + 339.1951 C22H27O3+ 4 339.1955 -1.23 + 456.2406 C23H38NO6S+ 2 456.2414 -1.79 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 91.0528 154.2 134 + 95.0888 86 75 + 105.0698 374.2 326 + 109.0999 222.7 194 + 119.0873 83.5 72 + 126.0222 1143.2 999 + 131.0857 29.2 25 + 132.0913 165.9 144 + 133.1003 91 79 + 136.1209 68.3 59 + 142.0774 128.5 112 + 143.085 73 63 + 145.1008 157.4 137 + 146.1014 57.8 50 + 157.1025 119.6 104 + 159.1191 107.3 93 + 161.1337 207.6 181 + 170.105 130.2 113 + 171.1189 56.3 49 + 171.1788 24.9 21 + 173.1297 180.5 157 + 177.1247 116.2 101 + 180.0921 178.1 155 + 183.1187 65.2 56 + 185.0989 44 38 + 185.1331 186.1 162 + 189.1648 72.6 63 + 199.1126 113.3 99 + 199.1496 197.5 172 + 203.1795 104.2 91 + 208.0642 352.4 307 + 209.1315 219.5 191 + 212.1163 139.3 121 + 213.1632 65.1 56 + 215.1439 52.4 45 + 223.1511 56.2 49 + 225.1608 87 76 + 227.1767 48.2 42 + 249.104 100.1 87 + 251.1841 77.9 68 + 253.1577 31.2 27 + 281.1875 79.1 69 + 281.2272 103.4 90 + 337.2519 70.8 61 + 339.1951 142.3 124 + 456.2406 77.5 67 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109414_E098.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109414_E098.txt new file mode 100644 index 00000000000..fd16316b30f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109414_E098.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109414_E098 +RECORD_TITLE: Taurocholic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H2O+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1094 +CH$NAME: Taurocholic acid +CH$NAME: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C26H45NO7S +CH$EXACT_MASS: 515.2917 +CH$SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +CH$IUPAC: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 +CH$LINK: CAS 81-24-3 +CH$LINK: CHEBI 28865 +CH$LINK: LIPIDMAPS LMST05040001 +CH$LINK: PUBCHEM CID:6675 +CH$LINK: INCHIKEY WBWWGRHZICKQGZ-HZAMXZRMSA-N +CH$LINK: CHEMSPIDER 6423 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 99-500 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.209 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 398.243 +MS$FOCUSED_ION: PRECURSOR_M/Z 498.2884 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H2O+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18990 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0014900000-cc1fe72964bde558b89d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 99.0787 C6H11O+ 1 99.0804 -17.51 + 126.0229 C2H8NO3S+ 1 126.0219 7.9 + 199.1509 C12H23S+ 3 199.1515 -2.78 + 214.1649 C8H24NO5+ 4 214.1649 0.01 + 243.1712 C6H29NO6S+ 3 243.171 0.9 + 255.1724 C7H29NO6S+ 4 255.171 5.49 + 263.1111 C15H19O2S+ 3 263.11 4.11 + 295.2472 C15H35O5+ 6 295.2479 -2.48 + 300.1192 C18H20O2S+ 4 300.1179 4.57 + 309.2209 C22H29O+ 5 309.2213 -1.11 + 319.2403 C13H37NO5S+ 6 319.2387 5.02 + 330.9708 C18H3O5S+ 2 330.9696 3.79 + 337.2521 C24H33O+ 5 337.2526 -1.41 + 338.2632 C21H38OS+ 6 338.2638 -1.65 + 339.9683 C19H2NO4S+ 2 339.9699 -4.71 + 352.1592 C18H26NO4S+ 3 352.1577 4.26 + 406.1999 C25H28NO4+ 3 406.2013 -3.42 + 424.9589 C26HO5S+ 1 424.9539 11.65 + 436.1523 C25H26NO4S+ 1 436.1577 -12.41 + 438.3025 C25H44NO3S+ 2 438.3036 -2.55 + 439.1817 C25H29NO4S+ 1 439.1812 1.07 + 462.2682 C26H40NO4S+ 1 462.2673 1.97 + 463.2678 C26H41NO4S+ 1 463.2751 -15.7 + 480.2781 C26H42NO5S+ 1 480.2778 0.62 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 99.0787 213.8 108 + 126.0229 204.9 103 + 199.1509 56.2 28 + 214.1649 107.1 54 + 243.1712 180.1 91 + 255.1724 35 17 + 263.1111 150.7 76 + 295.2472 133.1 67 + 300.1192 52.6 26 + 309.2209 135.8 68 + 319.2403 227 115 + 330.9708 64.1 32 + 337.2521 730.2 370 + 338.2632 71.1 36 + 339.9683 35.8 18 + 352.1592 114.3 57 + 406.1999 14.4 7 + 424.9589 61.9 31 + 436.1523 49.1 24 + 438.3025 46.2 23 + 439.1817 107.8 54 + 462.2682 1971.4 999 + 463.2678 255.4 129 + 480.2781 454.5 230 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109416_2347.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109416_2347.txt new file mode 100644 index 00000000000..ad7f51ae96b --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109416_2347.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109416_2347 +RECORD_TITLE: Taurocholic acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1094 +CH$NAME: Taurocholic acid +CH$NAME: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C26H45NO7S +CH$EXACT_MASS: 515.2917 +CH$SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +CH$IUPAC: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 +CH$LINK: CAS 81-24-3 +CH$LINK: CHEBI 28865 +CH$LINK: LIPIDMAPS LMST05040001 +CH$LINK: PUBCHEM CID:6675 +CH$LINK: INCHIKEY WBWWGRHZICKQGZ-HZAMXZRMSA-N +CH$LINK: CHEMSPIDER 6423 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 95-539 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.210 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 398.2432 +MS$FOCUSED_ION: PRECURSOR_M/Z 538.2809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18413 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-1912100000-13c0597570cbdc08b11b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 95.0875 C2H16NaS+ 3 95.0865 10.99 + 96.0901 C5H13Na+ 1 96.0909 -8.43 + 105.0716 C3H14NaS+ 3 105.0708 7.63 + 107.0862 C3H16NaS+ 3 107.0865 -2.27 + 109.1022 C3H18NaS+ 3 109.1021 0.08 + 119.0837 C7H12Na+ 3 119.0831 4.45 + 141.0703 C11H9+ 5 141.0699 2.87 + 148.0048 C2H7NNaO3S+ 4 148.0039 6.13 + 167.0872 C8H16NaS+ 6 167.0865 4.38 + 211.1451 C5H25NO5S+ 6 211.1448 1.36 + 229.159 C16H21O+ 7 229.1587 1.36 + 232.9698 C8H2NaO7+ 8 232.9693 2.4 + 236.1482 C10H22NO5+ 9 236.1492 -4.57 + 237.1617 C16H22Na+ 8 237.1614 1.19 + 295.2016 C10H33NO6S+ 9 295.2023 -2.26 + 319.2416 C24H31+ 11 319.242 -1.38 + 337.2535 C19H38NaOS+ 13 337.2536 -0.23 + 359.2294 C18H33NO6+ 14 359.2302 -2.26 + 376.2587 C21H37NaO4+ 10 376.2584 0.68 + 377.2505 C23H37O2S+ 14 377.2509 -1.04 + 378.2447 C20H37NNaO2S+ 14 378.2437 2.5 + 395.2565 C24H36NaO3+ 8 395.2557 2.02 + 396.2611 C24H37NaO3+ 10 396.2635 -5.92 + 414.262 C17H43NaO7S+ 11 414.2622 -0.43 + 431.1893 C25H30NNaO2S+ 8 431.1889 0.82 + 466.247 C26H37NNaO3S+ 4 466.2386 18.03 + 468.1981 C24H31NNaO7+ 5 468.1993 -2.6 + 482.2204 C24H36NO7S+ 6 482.2207 -0.57 + 483.2268 C22H38NNaO7S+ 6 483.2261 1.43 + 484.2502 C26H39NNaO4S+ 4 484.2492 2.1 + 485.2572 C26H40NNaO4S+ 4 485.257 0.4 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 95.0875 260.5 106 + 96.0901 209.2 85 + 105.0716 80.8 33 + 107.0862 62 25 + 109.1022 208.5 85 + 119.0837 63.8 26 + 141.0703 170.9 70 + 148.0048 2437.9 999 + 167.0872 76.1 31 + 211.1451 65.6 26 + 229.159 134.8 55 + 232.9698 54.7 22 + 236.1482 92.2 37 + 237.1617 70.6 28 + 295.2016 108.2 44 + 319.2416 126.2 51 + 337.2535 82.4 33 + 359.2294 119.4 48 + 376.2587 30 12 + 377.2505 47 19 + 378.2447 49.3 20 + 395.2565 404.5 165 + 396.2611 103.9 42 + 414.262 99.6 40 + 431.1893 86.7 35 + 466.247 79.9 32 + 468.1981 92.5 37 + 482.2204 23.4 9 + 483.2268 85.6 35 + 484.2502 71.2 29 + 485.2572 31 12 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109416_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109416_9EE2.txt new file mode 100644 index 00000000000..188abd6b50f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109416_9EE2.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109416_9EE2 +RECORD_TITLE: Taurocholic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1094 +CH$NAME: Taurocholic acid +CH$NAME: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C26H45NO7S +CH$EXACT_MASS: 515.2917 +CH$SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +CH$IUPAC: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 +CH$LINK: CAS 81-24-3 +CH$LINK: CHEBI 28865 +CH$LINK: LIPIDMAPS LMST05040001 +CH$LINK: PUBCHEM CID:6675 +CH$LINK: INCHIKEY WBWWGRHZICKQGZ-HZAMXZRMSA-N +CH$LINK: CHEMSPIDER 6423 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 148-540 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.209 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 398.243 +MS$FOCUSED_ION: PRECURSOR_M/Z 538.2809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37885 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0079-0001390000-8c6cd0e04ef9c1f4f2a5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 148.0049 C2H7NNaO3S+ 4 148.0039 6.78 + 148.0253 C4H6NO5+ 4 148.024 8.34 + 227.1454 C13H23OS+ 8 227.1464 -4.4 + 255.1744 C18H23O+ 9 255.1743 0.3 + 271.167 C16H24NaO2+ 8 271.1669 0.73 + 299.0059 C14H5NO7+ 11 299.0061 -0.46 + 311.2173 C16H32NaO4+ 9 311.2193 -6.32 + 359.2312 C13H38NNaO6S+ 12 359.2312 0.12 + 377.2478 C26H33O2+ 15 377.2475 0.66 + 395.258 C26H35O3+ 10 395.2581 -0.09 + 396.262 C24H37NaO3+ 9 396.2635 -3.76 + 396.3099 C23H42NO4+ 6 396.3108 -2.34 + 413.2643 C24H38NaO4+ 10 413.2662 -4.63 + 414.2681 C22H40NO4S+ 12 414.2673 2.06 + 419.1046 C20H21NO7S+ 11 419.1033 3.15 + 456.9419 C24H2NaO7S+ 2 456.9413 1.12 + 468.2438 C24H38NO6S+ 7 468.2414 5.1 + 484.2036 C25H35NNaO5S+ 1 484.2128 -19.06 + 484.2467 C23H41NaO7S+ 5 484.2465 0.36 + 485.2446 C24H39NO7S+ 6 485.2442 0.82 + 502.2607 C26H41NNaO5S+ 1 502.2598 1.77 + 503.2621 C26H42NNaO5S+ 1 503.2676 -10.95 + 520.2704 C26H43NNaO6S+ 1 520.2703 0.09 + 521.2751 C26H44NNaO6S+ 1 521.2782 -5.91 + 538.2802 C26H45NNaO7S+ 1 538.2809 -1.26 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 148.0049 280.9 98 + 148.0253 45 15 + 227.1454 75.3 26 + 255.1744 62.5 21 + 271.167 110.6 38 + 299.0059 51.1 17 + 311.2173 105.5 37 + 359.2312 48.5 17 + 377.2478 82.4 29 + 395.258 574.5 202 + 396.262 130.3 45 + 396.3099 13.2 4 + 413.2643 1301.1 457 + 414.2681 150 52 + 419.1046 142.3 50 + 456.9419 132.7 46 + 468.2438 32.2 11 + 484.2036 123.4 43 + 484.2467 470.9 165 + 485.2446 42.3 14 + 502.2607 748.1 263 + 503.2621 159.4 56 + 520.2704 1409.5 495 + 521.2751 340.7 119 + 538.2802 2839.4 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109416_CC60.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109416_CC60.txt new file mode 100644 index 00000000000..65f2d1120f9 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109416_CC60.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109416_CC60 +RECORD_TITLE: Taurocholic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+Na]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1094 +CH$NAME: Taurocholic acid +CH$NAME: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C26H45NO7S +CH$EXACT_MASS: 515.2917 +CH$SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +CH$IUPAC: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 +CH$LINK: CAS 81-24-3 +CH$LINK: CHEBI 28865 +CH$LINK: LIPIDMAPS LMST05040001 +CH$LINK: PUBCHEM CID:6675 +CH$LINK: INCHIKEY WBWWGRHZICKQGZ-HZAMXZRMSA-N +CH$LINK: CHEMSPIDER 6423 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 107-540 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.212 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 398.2425 +MS$FOCUSED_ION: PRECURSOR_M/Z 538.2809 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 31092 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0907770000-a99ab1a151d95cc63526 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 107.0836 C6H12Na+ 2 107.0831 4.76 + 148.0037 CH8O6S+ 6 148.0036 0.74 + 157.1013 C12H13+ 6 157.1012 0.5 + 186.9938 C6H5NO4S+ 4 186.9934 2.35 + 255.1691 C5H30NNaO6S+ 8 255.1686 2 + 269.1369 C12H22NaO5+ 10 269.1359 3.48 + 311.297 C17H43O2S+ 9 311.2978 -2.59 + 359.2311 C13H38NNaO6S+ 12 359.2312 -0.4 + 360.341 C25H44O+ 2 360.3387 6.48 + 371.1589 C23H24NaO3+ 11 371.1618 -7.62 + 377.2457 C24H34NaO2+ 13 377.2451 1.49 + 378.1619 C22H27NaO2S+ 13 378.1624 -1.28 + 390.1753 C21H28NO4S+ 11 390.1734 4.89 + 395.2547 C24H36NaO3+ 11 395.2557 -2.49 + 396.2555 C20H39NNaO3S+ 11 396.2543 3 + 413.2638 C24H38NaO4+ 11 413.2662 -5.99 + 413.9588 C23H3NaO5S+ 7 413.9593 -1.38 + 414.2672 C22H40NO4S+ 12 414.2673 -0.05 + 484.2477 C23H41NaO7S+ 5 484.2465 2.38 + 485.2517 C26H38NaO7+ 6 485.251 1.57 + 502.2599 C26H41NNaO5S+ 1 502.2598 0.25 + 503.263 C26H42NNaO5S+ 1 503.2676 -9.07 + 520.2706 C26H43NNaO6S+ 1 520.2703 0.56 + 538.2728 C26H45NNaO7S+ 1 538.2809 -15.06 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 107.0836 34.8 16 + 148.0037 2153.4 999 + 157.1013 179.1 83 + 186.9938 95.1 44 + 255.1691 79.9 37 + 269.1369 163.1 75 + 311.297 89.6 41 + 359.2311 93.8 43 + 360.341 48.5 22 + 371.1589 43.4 20 + 377.2457 170.6 79 + 378.1619 39.3 18 + 390.1753 220.8 102 + 395.2547 904.3 419 + 396.2555 308.6 143 + 413.2638 676.6 313 + 413.9588 43.1 19 + 414.2672 154.2 71 + 484.2477 983.3 456 + 485.2517 323.7 150 + 502.2599 547.8 254 + 503.263 159.1 73 + 520.2706 643.2 298 + 538.2728 568.7 263 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109426_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109426_9C9C.txt new file mode 100644 index 00000000000..71c80785f5e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109426_9C9C.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109426_9C9C +RECORD_TITLE: Taurocholic acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1094 +CH$NAME: Taurocholic acid +CH$NAME: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C26H45NO7S +CH$EXACT_MASS: 515.2917 +CH$SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +CH$IUPAC: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 +CH$LINK: CAS 81-24-3 +CH$LINK: CHEBI 28865 +CH$LINK: LIPIDMAPS LMST05040001 +CH$LINK: PUBCHEM CID:6675 +CH$LINK: INCHIKEY WBWWGRHZICKQGZ-HZAMXZRMSA-N +CH$LINK: CHEMSPIDER 6423 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-1647 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.2844 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 240197 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0000090000-593a32f58530dc99bd07 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 79.9571 O3S- 1 79.9574 -2.93 + 80.9645 HO3S- 1 80.9652 -9.11 + 106.98 C2H3O3S- 1 106.9808 -7.99 + 115.0756 C6H11O2- 1 115.0765 -7.29 + 119.0347 C4H7O4- 2 119.035 -2 + 124.0062 C2H6NO3S- 2 124.0074 -9.4 + 125.2591 CH35NO4- 1 125.2572 15.36 + 213.2226 C14H29O- 3 213.2224 1.06 + 288.1877 C22H24- 5 288.1883 -2.21 + 328.9917 C19H5O4S- 4 328.9914 0.79 + 342.2479 C19H36NO2S- 7 342.2472 2.04 + 351.2306 C13H37NO7S- 6 351.2296 2.77 + 357.2729 C16H39NO7- 7 357.2732 -0.77 + 395.9286 C21O7S- 1 395.937 -21.36 + 404.2792 C21H40O7- 5 404.278 3.13 + 409.0717 C25H13O6- 4 409.0718 -0.22 + 412.283 C23H40O6- 5 412.283 -0.17 + 514.285 C26H44NO7S- 1 514.2844 1.2 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 79.9571 649.1 18 + 80.9645 702.9 20 + 106.98 783.5 22 + 115.0756 136.1 3 + 119.0347 142.4 4 + 124.0062 1348.2 39 + 125.2591 105 3 + 213.2226 65.9 1 + 288.1877 58.6 1 + 328.9917 46.2 1 + 342.2479 95.9 2 + 351.2306 45.9 1 + 357.2729 161 4 + 395.9286 60.9 1 + 404.2792 76.6 2 + 409.0717 49.9 1 + 412.283 72.6 2 + 514.285 34442.8 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109426_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109426_9CB7.txt new file mode 100644 index 00000000000..51296832f61 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109426_9CB7.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109426_9CB7 +RECORD_TITLE: Taurocholic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1094 +CH$NAME: Taurocholic acid +CH$NAME: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C26H45NO7S +CH$EXACT_MASS: 515.2917 +CH$SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +CH$IUPAC: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 +CH$LINK: CAS 81-24-3 +CH$LINK: CHEBI 28865 +CH$LINK: LIPIDMAPS LMST05040001 +CH$LINK: PUBCHEM CID:6675 +CH$LINK: INCHIKEY WBWWGRHZICKQGZ-HZAMXZRMSA-N +CH$LINK: CHEMSPIDER 6423 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 106-1619 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.141 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.2844 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 235180 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0000090000-f4448311efd578869ac8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 106.9835 C5HNS- 3 106.9835 -0.47 + 120.1168 C6H16O2- 2 120.1156 10.04 + 514.2858 C26H44NO7S- 1 514.2844 2.75 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 106.9835 93.3 2 + 120.1168 48.3 1 + 514.2858 36608.9 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109426_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109426_B8BB.txt new file mode 100644 index 00000000000..bb4a2db19c4 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109426_B8BB.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109426_B8BB +RECORD_TITLE: Taurocholic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1094 +CH$NAME: Taurocholic acid +CH$NAME: 2-[[(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanesulfonic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C26H45NO7S +CH$EXACT_MASS: 515.2917 +CH$SMILES: C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C +CH$IUPAC: InChI=1S/C26H45NO7S/c1-15(4-7-23(31)27-10-11-35(32,33)34)18-5-6-19-24-20(14-22(30)26(18,19)3)25(2)9-8-17(28)12-16(25)13-21(24)29/h15-22,24,28-30H,4-14H2,1-3H3,(H,27,31)(H,32,33,34)/t15-,16+,17-,18-,19+,20+,21-,22+,24+,25+,26-/m1/s1 +CH$LINK: CAS 81-24-3 +CH$LINK: CHEBI 28865 +CH$LINK: LIPIDMAPS LMST05040001 +CH$LINK: PUBCHEM CID:6675 +CH$LINK: INCHIKEY WBWWGRHZICKQGZ-HZAMXZRMSA-N +CH$LINK: CHEMSPIDER 6423 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1696 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 514.2844 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 274083 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-03di-0000090000-5b88e8e77c1ce51c454a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 124.0049 C5H2NO3- 2 124.004 6.76 + 408.2256 C22H34NO4S- 5 408.2214 10.34 + 511.2703 C26H41NO7S- 1 511.2609 18.29 + 514.2844 C26H44NO7S- 1 514.2844 -0.03 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 124.0049 68.2 1 + 408.2256 46.5 1 + 511.2703 43.3 1 + 514.2844 41641.9 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109506_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109506_EF88.txt new file mode 100644 index 00000000000..28c91472cee --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109506_EF88.txt @@ -0,0 +1,183 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109506_EF88 +RECORD_TITLE: Testosterone; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1095 +CH$NAME: Testosterone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C19H28O2 +CH$EXACT_MASS: 288.2089 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C +CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 +CH$LINK: CAS 58-22-0 +CH$LINK: CHEBI 17347 +CH$LINK: KEGG D00075 +CH$LINK: LIPIDMAPS LMST02020002 +CH$LINK: PUBCHEM CID:6013 +CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N +CH$LINK: CHEMSPIDER 5791 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 77-1328 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.152 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 289.2172 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 292959 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-052b-9810000000-5471f3e8a878ef8e456f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0387 C6H5+ 1 77.0386 1.9 + 79.0546 C6H7+ 1 79.0542 4.71 + 81.0704 C6H9+ 1 81.0699 6.55 + 83.0495 C5H7O+ 1 83.0491 4.12 + 91.0539 C7H7+ 1 91.0542 -3.92 + 93.0704 C7H9+ 1 93.0699 5.5 + 95.0862 C7H11+ 1 95.0855 6.96 + 97.0653 C6H9O+ 1 97.0648 5.55 + 105.0699 C8H9+ 1 105.0699 0.15 + 107.0857 C8H11+ 1 107.0855 1.52 + 108.0572 C7H8O+ 1 108.057 2.28 + 109.0652 C7H9O+ 1 109.0648 3.35 + 117.0703 C9H9+ 1 117.0699 3.96 + 119.0868 C9H11+ 1 119.0855 10.48 + 121.0649 C8H9O+ 1 121.0648 0.7 + 121.1016 C9H13+ 1 121.1012 3.58 + 123.0804 C8H11O+ 1 123.0804 -0.12 + 128.0609 C10H8+ 1 128.0621 -9.14 + 131.085 C10H11+ 1 131.0855 -3.82 + 133.1014 C10H13+ 1 133.1012 1.72 + 137.098 C9H13O+ 1 137.0961 14.04 + 139.1118 C9H15O+ 1 139.1117 0.69 + 142.0785 C11H10+ 1 142.0777 5.48 + 143.089 C11H11+ 1 143.0855 24.24 + 145.1012 C11H13+ 1 145.1012 0.44 + 147.0797 C10H11O+ 1 147.0804 -5.09 + 147.1156 C11H15+ 1 147.1168 -8.65 + 149.095 C10H13O+ 1 149.0961 -7.3 + 149.1333 C11H17+ 1 149.1325 5.47 + 150.1009 C10H14O+ 1 150.1039 -20.23 + 155.0869 C12H11+ 1 155.0855 8.81 + 157.1021 C12H13+ 1 157.1012 5.8 + 158.1089 C12H14+ 1 158.109 -0.4 + 159.0792 C11H11O+ 1 159.0804 -8.05 + 159.113 C12H15+ 1 159.1168 -23.81 + 161.0965 C11H13O+ 1 161.0961 2.81 + 161.1313 C12H17+ 1 161.1325 -7.42 + 163.1105 C11H15O+ 1 163.1117 -7.49 + 163.1501 C12H19+ 1 163.1481 12.39 + 167.1092 C10H15O2+ 1 167.1067 15.32 + 167.1461 C11H19O+ 1 167.143 18.27 + 169.1011 C13H13+ 1 169.1012 -0.23 + 170.1083 C13H14+ 1 170.109 -4.24 + 172.128 C13H16+ 1 172.1247 19.46 + 173.134 C13H17+ 1 173.1325 8.55 + 175.1104 C12H15O+ 1 175.1117 -7.69 + 175.1489 C13H19+ 1 175.1481 4.16 + 177.1267 C12H17O+ 1 177.1274 -4.09 + 182.1064 C14H14+ 1 182.109 -14.55 + 183.1168 C14H15+ 1 183.1168 0.08 + 185.1314 C14H17+ 1 185.1325 -6.03 + 187.1482 C14H19+ 1 187.1481 0.27 + 189.1279 C13H17O+ 1 189.1274 2.5 + 189.1641 C14H21+ 1 189.1638 1.94 + 193.1581 C13H21O+ 1 193.1587 -3.28 + 197.1295 C15H17+ 1 197.1325 -14.93 + 199.1468 C15H19+ 1 199.1481 -6.53 + 201.1639 C15H21+ 1 201.1638 0.4 + 203.1421 C14H19O+ 1 203.143 -4.45 + 211.1488 C16H19+ 1 211.1481 3.39 + 212.1518 C16H20+ 1 212.156 -19.68 + 213.1618 C16H21+ 1 213.1638 -9.07 + 227.1819 C17H23+ 1 227.1794 10.93 + 245.1839 C17H25O+ 1 245.19 -24.87 + 253.195 C19H25+ 1 253.1951 -0.16 + 271.205 C19H27O+ 1 271.2056 -2.43 + 289.2164 C19H29O2+ 1 289.2162 0.64 +PK$NUM_PEAK: 67 +PK$PEAK: m/z int. rel.int. + 77.0387 325.3 10 + 79.0546 1440.4 46 + 81.0704 2123.1 68 + 83.0495 1012.2 32 + 91.0539 495.1 15 + 93.0704 764.5 24 + 95.0862 1334 42 + 97.0653 31155.8 999 + 105.0699 646.5 20 + 107.0857 1195.4 38 + 108.0572 112.7 3 + 109.0652 22096.4 708 + 117.0703 595.5 19 + 119.0868 791.3 25 + 121.0649 101.5 3 + 121.1016 306.7 9 + 123.0804 1719.6 55 + 128.0609 60.3 1 + 131.085 239 7 + 133.1014 599.4 19 + 137.098 250.4 8 + 139.1118 74.3 2 + 142.0785 154.1 4 + 143.089 138.4 4 + 145.1012 899.5 28 + 147.0797 70.3 2 + 147.1156 833.1 26 + 149.095 228.4 7 + 149.1333 75 2 + 150.1009 71.3 2 + 155.0869 288.1 9 + 157.1021 399.1 12 + 158.1089 59.5 1 + 159.0792 117.7 3 + 159.113 81.3 2 + 161.0965 58.3 1 + 161.1313 123.1 3 + 163.1105 54 1 + 163.1501 262 8 + 167.1092 63.8 2 + 167.1461 38.4 1 + 169.1011 239.8 7 + 170.1083 82 2 + 172.128 117.4 3 + 173.134 167.4 5 + 175.1104 71.4 2 + 175.1489 475.9 15 + 177.1267 150.5 4 + 182.1064 106 3 + 183.1168 417.6 13 + 185.1314 250.6 8 + 187.1482 599.6 19 + 189.1279 165.1 5 + 189.1641 376.3 12 + 193.1581 56.9 1 + 197.1295 101.8 3 + 199.1468 246.8 7 + 201.1639 68 2 + 203.1421 77.4 2 + 211.1488 502.8 16 + 212.1518 111 3 + 213.1618 278.1 8 + 227.1819 215.5 6 + 245.1839 103.6 3 + 253.195 829.1 26 + 271.205 755.1 24 + 289.2164 2719 87 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109506_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109506_F638.txt new file mode 100644 index 00000000000..2898f805c66 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109506_F638.txt @@ -0,0 +1,173 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109506_F638 +RECORD_TITLE: Testosterone; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1095 +CH$NAME: Testosterone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C19H28O2 +CH$EXACT_MASS: 288.2089 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C +CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 +CH$LINK: CAS 58-22-0 +CH$LINK: CHEBI 17347 +CH$LINK: KEGG D00075 +CH$LINK: LIPIDMAPS LMST02020002 +CH$LINK: PUBCHEM CID:6013 +CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N +CH$LINK: CHEMSPIDER 5791 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1405 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.157 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 289.2166 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 343275 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-052s-7790000000-722fb2fda91d7af31a00 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0375 C6H5+ 1 77.0386 -13.77 + 79.0527 C6H7+ 1 79.0542 -18.73 + 81.0703 C6H9+ 1 81.0699 5.27 + 83.0485 C5H7O+ 1 83.0491 -7.49 + 91.0544 C7H7+ 1 91.0542 1.72 + 93.0693 C7H9+ 1 93.0699 -5.77 + 95.0848 C7H11+ 1 95.0855 -7.41 + 97.0646 C6H9O+ 1 97.0648 -2.13 + 105.0694 C8H9+ 1 105.0699 -4.16 + 107.085 C8H11+ 1 107.0855 -4.59 + 109.0643 C7H9O+ 1 109.0648 -4.69 + 119.0874 C9H11+ 1 119.0855 16.1 + 121.0652 C8H9O+ 1 121.0648 3.42 + 121.1006 C9H13+ 1 121.1012 -4.76 + 123.0793 C8H11O+ 1 123.0804 -8.9 + 129.067 C10H9+ 1 129.0699 -22.62 + 131.0868 C10H11+ 1 131.0855 9.46 + 133.1007 C10H13+ 1 133.1012 -3.8 + 135.1174 C10H15+ 1 135.1168 3.91 + 143.0853 C11H11+ 1 143.0855 -1.34 + 145.101 C11H13+ 1 145.1012 -1.28 + 147.0803 C10H11O+ 1 147.0804 -1.24 + 147.1161 C11H15+ 1 147.1168 -5.05 + 149.1306 C11H17+ 1 149.1325 -12.87 + 153.1269 C10H17O+ 1 153.1274 -3.41 + 157.0979 C12H13+ 1 157.1012 -20.95 + 159.1165 C12H15+ 1 159.1168 -2.27 + 161.0952 C11H13O+ 1 161.0961 -5.48 + 161.1328 C12H17+ 1 161.1325 2.18 + 163.1135 C11H15O+ 1 163.1117 10.51 + 163.1483 C12H19+ 1 163.1481 1.31 + 167.1043 C10H15O2+ 1 167.1067 -14.28 + 171.1174 C13H15+ 1 171.1168 3.46 + 175.1467 C13H19+ 1 175.1481 -8.34 + 177.1245 C12H17O+ 1 177.1274 -16.25 + 181.0989 C14H13+ 1 181.1012 -12.55 + 183.1142 C14H15+ 1 183.1168 -14.22 + 186.1434 C14H18+ 1 186.1403 16.48 + 187.1128 C13H15O+ 1 187.1117 5.65 + 187.1483 C14H19+ 1 187.1481 0.77 + 189.1265 C13H17O+ 1 189.1274 -4.96 + 189.1642 C14H21+ 1 189.1638 2.2 + 191.1439 C13H19O+ 1 191.143 4.55 + 192.1461 C13H20O+ 1 192.1509 -24.73 + 197.1329 C15H17+ 1 197.1325 2.05 + 199.1494 C15H19+ 1 199.1481 6.52 + 201.1628 C15H21+ 1 201.1638 -4.75 + 203.1407 C14H19O+ 1 203.143 -11.29 + 211.1486 C16H19+ 1 211.1481 2.24 + 213.1622 C16H21+ 1 213.1638 -7.59 + 215.1444 C15H19O+ 1 215.143 6.53 + 219.1761 C15H23O+ 1 219.1743 7.85 + 223.1486 C17H19+ 1 223.1481 2.04 + 225.1624 C17H21+ 1 225.1638 -6.03 + 227.1814 C17H23+ 1 227.1794 8.68 + 243.1718 C17H23O+ 1 243.1743 -10.27 + 243.2112 C18H27+ 1 243.2107 2.04 + 253.1943 C19H25+ 1 253.1951 -3.24 + 254.2013 C19H26+ 1 254.2029 -6.29 + 271.2063 C19H27O+ 1 271.2056 2.58 + 272.2103 C19H28O+ 1 272.2135 -11.73 + 289.2162 C19H29O2+ 1 289.2162 -0.14 +PK$NUM_PEAK: 62 +PK$PEAK: m/z int. rel.int. + 77.0375 172.6 6 + 79.0527 786.1 31 + 81.0703 745.8 30 + 83.0485 1444.5 58 + 91.0544 372.6 15 + 93.0693 560.3 22 + 95.0848 991.2 39 + 97.0646 22760 916 + 105.0694 494.1 19 + 107.085 129.6 5 + 109.0643 16906.7 680 + 119.0874 48.3 1 + 121.0652 254.2 10 + 121.1006 712.3 28 + 123.0793 1042.8 41 + 129.067 128.5 5 + 131.0868 140.2 5 + 133.1007 443.3 17 + 135.1174 708.6 28 + 143.0853 352.4 14 + 145.101 732.1 29 + 147.0803 58.2 2 + 147.1161 308.2 12 + 149.1306 281.6 11 + 153.1269 151.1 6 + 157.0979 122.1 4 + 159.1165 588 23 + 161.0952 90.1 3 + 161.1328 460.1 18 + 163.1135 69.1 2 + 163.1483 59.1 2 + 167.1043 168.6 6 + 171.1174 404 16 + 175.1467 469.1 18 + 177.1245 36.7 1 + 181.0989 118.4 4 + 183.1142 143.1 5 + 186.1434 256.9 10 + 187.1128 126.9 5 + 187.1483 616.1 24 + 189.1265 33.1 1 + 189.1642 259.3 10 + 191.1439 91.8 3 + 192.1461 81.8 3 + 197.1329 912.3 36 + 199.1494 268.9 10 + 201.1628 427.4 17 + 203.1407 84 3 + 211.1486 738.9 29 + 213.1622 1096.7 44 + 215.1444 274.9 11 + 219.1761 316.5 12 + 223.1486 37.8 1 + 225.1624 349.2 14 + 227.1814 56.6 2 + 243.1718 147 5 + 243.2112 34.1 1 + 253.1943 2121.3 85 + 254.2013 320.8 12 + 271.2063 3184.5 128 + 272.2103 376.3 15 + 289.2162 24805.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109506_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109506_FB57.txt new file mode 100644 index 00000000000..fe773917272 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109506_FB57.txt @@ -0,0 +1,145 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109506_FB57 +RECORD_TITLE: Testosterone; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1095 +CH$NAME: Testosterone +CH$NAME: (8R,9S,10R,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C19H28O2 +CH$EXACT_MASS: 288.2089 +CH$SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=CC(=O)CC[C@]34C +CH$IUPAC: InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-17,21H,3-10H2,1-2H3/t14-,15-,16-,17-,18-,19-/m0/s1 +CH$LINK: CAS 58-22-0 +CH$LINK: CHEBI 17347 +CH$LINK: KEGG D00075 +CH$LINK: LIPIDMAPS LMST02020002 +CH$LINK: PUBCHEM CID:6013 +CH$LINK: INCHIKEY MUMGGOZAMZWBJJ-DYKIIFRCSA-N +CH$LINK: CHEMSPIDER 5791 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 74-1312 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.152 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 289.2168 +MS$FOCUSED_ION: PRECURSOR_M/Z 289.2162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 224368 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0a4j-9500000000-186721bf9a37eb8f5dce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.038 C6H5+ 1 77.0386 -7.1 + 79.0539 C6H7+ 1 79.0542 -3.73 + 80.0602 C6H8+ 1 80.0621 -22.94 + 81.0695 C6H9+ 1 81.0699 -4.66 + 83.0497 C5H7O+ 1 83.0491 7.04 + 91.0542 C7H7+ 1 91.0542 -0.73 + 92.06 C7H8+ 1 92.0621 -22.41 + 93.0692 C7H9+ 1 93.0699 -7.32 + 94.0392 C6H6O+ 1 94.0413 -22.59 + 95.0848 C7H11+ 1 95.0855 -8.04 + 97.0644 C6H9O+ 1 97.0648 -3.66 + 103.0524 C8H7+ 1 103.0542 -17.84 + 104.0606 C8H8+ 1 104.0621 -13.56 + 105.0691 C8H9+ 1 105.0699 -7.82 + 107.0503 C7H7O+ 1 107.0491 10.83 + 107.0858 C8H11+ 1 107.0855 2.3 + 108.0561 C7H8O+ 1 108.057 -8.26 + 109.0645 C7H9O+ 1 109.0648 -2.97 + 117.0681 C9H9+ 1 117.0699 -15.01 + 119.0849 C9H11+ 1 119.0855 -4.97 + 121.0645 C8H9O+ 1 121.0648 -2.12 + 121.1 C9H13+ 1 121.1012 -9.53 + 123.0803 C8H11O+ 1 123.0804 -0.91 + 128.0612 C10H8+ 1 128.0621 -6.58 + 129.069 C10H9+ 1 129.0699 -6.78 + 130.0783 C10H10+ 1 130.0777 4.62 + 131.0855 C10H11+ 1 131.0855 -0.06 + 133.1004 C10H13+ 1 133.1012 -6.14 + 142.0771 C11H10+ 1 142.0777 -3.91 + 143.0853 C11H11+ 1 143.0855 -1.89 + 144.0933 C11H12+ 1 144.0934 -0.24 + 145.1024 C11H13+ 1 145.1012 8.66 + 147.1153 C11H15+ 1 147.1168 -10.46 + 149.0934 C10H13O+ 1 149.0961 -17.75 + 155.084 C12H11+ 1 155.0855 -9.75 + 158.1097 C12H14+ 1 158.109 4.61 + 161.1303 C12H17+ 1 161.1325 -13.6 + 165.0682 C13H9+ 1 165.0699 -10.43 + 167.0835 C13H11+ 1 167.0855 -12.38 + 171.1161 C13H15+ 1 171.1168 -4.05 + 177.1287 C12H17O+ 1 177.1274 7.37 + 179.085 C14H11+ 1 179.0855 -3.21 + 184.1203 C14H16+ 1 184.1247 -23.9 + 185.1297 C14H17+ 1 185.1325 -15.22 + 189.1287 C13H17O+ 1 189.1274 6.95 + 197.131 C15H17+ 1 197.1325 -7.25 + 201.1636 C15H21+ 1 201.1638 -0.8 + 211.1444 C16H19+ 1 211.1481 -17.56 +PK$NUM_PEAK: 48 +PK$PEAK: m/z int. rel.int. + 77.038 1326.4 87 + 79.0539 7141.5 473 + 80.0602 229.1 15 + 81.0695 5124.4 339 + 83.0497 1227.6 81 + 91.0542 3934.2 260 + 92.06 158.5 10 + 93.0692 1464.2 97 + 94.0392 145.3 9 + 95.0848 634.8 42 + 97.0644 15070 999 + 103.0524 54.1 3 + 104.0606 61.3 4 + 105.0691 1840.4 122 + 107.0503 34.7 2 + 107.0858 149.1 9 + 108.0561 79.1 5 + 109.0645 13644.7 904 + 117.0681 322.5 21 + 119.0849 736 48 + 121.0645 266.7 17 + 121.1 148.4 9 + 123.0803 1023.3 67 + 128.0612 87.1 5 + 129.069 481 31 + 130.0783 208.5 13 + 131.0855 551.9 36 + 133.1004 266.9 17 + 142.0771 214.1 14 + 143.0853 512.6 33 + 144.0933 99 6 + 145.1024 95 6 + 147.1153 225.9 14 + 149.0934 145.8 9 + 155.084 313.8 20 + 158.1097 348.2 23 + 161.1303 75.2 4 + 165.0682 126.2 8 + 167.0835 115.2 7 + 171.1161 391.1 25 + 177.1287 46.2 3 + 179.085 101.6 6 + 184.1203 74 4 + 185.1297 154.3 10 + 189.1287 61.3 4 + 197.131 36.6 2 + 201.1636 146.1 9 + 211.1444 57.9 3 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109626_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109626_9C9C.txt new file mode 100644 index 00000000000..6909d8df6a8 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109626_9C9C.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109626_9C9C +RECORD_TITLE: Lignoceric acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1096 +CH$NAME: Lignoceric acid +CH$NAME: tetracosanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H48O2 +CH$EXACT_MASS: 368.3654 +CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)O +CH$IUPAC: InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26) +CH$LINK: CAS 557-59-5 +CH$LINK: CHEBI 28866 +CH$LINK: KEGG C08320 +CH$LINK: LIPIDMAPS LMFA01010024 +CH$LINK: PUBCHEM CID:11197 +CH$LINK: INCHIKEY QZZGJDVWLFXDLK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10724 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 79-1357 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.140 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 367.3594 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.3582 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7213 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014i-2009000000-3d48cfa64cd52d2f2ec2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 83.0496 C5H7O- 1 83.0502 -8.12 + 173.0357 C14H5- 1 173.0397 -22.76 + 349.3431 C24H45O- 1 349.3476 -12.74 + 367.3577 C24H47O2- 1 367.3582 -1.27 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 83.0496 82 360 + 173.0357 24 105 + 349.3431 47.8 210 + 367.3577 227.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109626_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109626_9CB7.txt new file mode 100644 index 00000000000..a9850b96989 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109626_9CB7.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109626_9CB7 +RECORD_TITLE: Lignoceric acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1096 +CH$NAME: Lignoceric acid +CH$NAME: tetracosanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H48O2 +CH$EXACT_MASS: 368.3654 +CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)O +CH$IUPAC: InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26) +CH$LINK: CAS 557-59-5 +CH$LINK: CHEBI 28866 +CH$LINK: KEGG C08320 +CH$LINK: LIPIDMAPS LMFA01010024 +CH$LINK: PUBCHEM CID:11197 +CH$LINK: INCHIKEY QZZGJDVWLFXDLK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10724 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 76-1679 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.141 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 367.3588 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.3582 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 338882 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014i-0009000000-1d2241e4f1d1fec82f90 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 349.3502 C24H45O- 1 349.3476 7.58 + 365.3377 C24H45O2- 1 365.3425 -13.21 + 367.3583 C24H47O2- 1 367.3582 0.45 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 349.3502 74.9 1 + 365.3377 73.1 1 + 367.3583 56920.2 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109626_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109626_B8BB.txt new file mode 100644 index 00000000000..62139900b35 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109626_B8BB.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109626_B8BB +RECORD_TITLE: Lignoceric acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1096 +CH$NAME: Lignoceric acid +CH$NAME: tetracosanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H48O2 +CH$EXACT_MASS: 368.3654 +CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)O +CH$IUPAC: InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26) +CH$LINK: CAS 557-59-5 +CH$LINK: CHEBI 28866 +CH$LINK: KEGG C08320 +CH$LINK: LIPIDMAPS LMFA01010024 +CH$LINK: PUBCHEM CID:11197 +CH$LINK: INCHIKEY QZZGJDVWLFXDLK-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 10724 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 85-1686 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.145 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 367.3594 +MS$FOCUSED_ION: PRECURSOR_M/Z 367.3582 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 269040 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-014i-0009000000-b1cc5be2739ae5f15ebd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 211.0548 C17H7- 1 211.0553 -2.31 + 349.3515 C24H45O- 1 349.3476 11.2 + 365.3416 C24H45O2- 1 365.3425 -2.5 + 367.3589 C24H47O2- 1 367.3582 2.08 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 211.0548 74 1 + 349.3515 105 2 + 365.3416 109.4 2 + 367.3589 47435.7 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109726_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109726_9C9C.txt new file mode 100644 index 00000000000..b7d8880a246 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109726_9C9C.txt @@ -0,0 +1,137 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109726_9C9C +RECORD_TITLE: Thyroxine; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1097 +CH$NAME: Thyroxine +CH$NAME: Levothyroxine +CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C15H11I4NO4 +CH$EXACT_MASS: 776.6867 +CH$SMILES: N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O +CH$IUPAC: InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 +CH$LINK: CAS 51-48-9 +CH$LINK: CHEBI 58448 +CH$LINK: KEGG D08125 +CH$LINK: PUBCHEM CID:5819 +CH$LINK: INCHIKEY XUIIKFGFIJCVMT-LBPRGKRZSA-N +CH$LINK: CHEMSPIDER 5614 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1676 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.188 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 255.2324 +MS$FOCUSED_ION: PRECURSOR_M/Z 775.6794 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 178321 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004i-0900010000-a4fbcaef7d38a930cf37 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0081 C2H2NO2- 1 72.0091 -13.66 + 119.0596 C4H9NO3- 1 119.0588 6.89 + 126.9038 I- 1 126.905 -9.51 + 204.9145 C5H2IO- 1 204.9156 -5.23 + 253.8041 I2- 1 253.8095 -21.17 + 277.9499 C11H5IN- 2 277.9472 9.67 + 279.8989 C10HIO2- 1 279.9027 -13.58 + 292.9431 C12H6IO- 1 292.9469 -12.79 + 304.9709 C13H8IN- 2 304.9707 0.72 + 334.9527 C14H8IO2- 2 334.9575 -14.22 + 344.8221 C6H3I2O- 2 344.8279 -16.77 + 359.8134 C6H2I2O2- 1 359.815 -4.26 + 359.8673 C4H10I2O3- 3 359.8725 -14.33 + 370.8414 C8H5I2O- 1 370.8435 -5.65 + 384.8183 C8H3I2O2- 2 384.8228 -11.66 + 447.844 C13H6I2O2- 3 447.8463 -5.16 + 448.8565 C13H7I2O2- 2 448.8541 5.25 + 461.8548 C13H6I2NO2- 2 461.8493 11.85 + 462.858 C13H7I2NO2- 1 462.8572 1.79 + 475.8504 C14H6I2O3- 1 475.8412 19.33 + 476.8685 C14H9I2NO2- 1 476.8728 -9.02 + 485.7027 C6HI3O2- 1 485.7116 -18.38 + 501.8413 C15H6I2NO3- 1 501.8443 -5.87 + 504.836 C14H5I2NO4- 2 504.8314 9.26 + 560.7307 C12H4I3O2- 3 560.7351 -7.87 + 573.7383 C13H5I3O2- 3 573.7429 -8.02 + 574.7487 C13H6I3O2- 3 574.7507 -3.61 + 575.7591 C13H7I3O2- 3 575.7586 0.93 + 576.7013 C15I3O- 3 576.7089 -13.16 + 586.7518 C14H6I3O2- 3 586.7507 1.73 + 588.7651 C14H8I3O2- 3 588.7664 -2.16 + 589.7645 C13H7I3NO2- 2 589.7616 4.77 + 602.7364 C13H4I3NO3- 2 602.7331 5.44 + 603.7592 C14H7I3O3- 1 603.7535 9.51 + 604.7865 C14H10I3NO2- 1 604.7851 2.2 + 631.744 C15H7I3O4- 2 631.7484 -7.04 + 647.7607 C15H9I3NO4- 1 647.7671 -9.98 + 680.6545 C14H5I4- 4 680.6576 -4.56 + 701.6456 C12H4I4NO2- 2 701.6426 4.17 + 702.6564 C12H5I4NO2- 3 702.6505 8.49 + 730.6563 C14H7I4O3- 2 730.658 -2.23 + 731.6447 C13H6I4NO3- 2 731.6532 -11.62 + 758.6431 C14H5I4NO4- 2 758.6403 3.66 + 775.6823 C15H10I4NO4- 1 775.6794 3.73 +PK$NUM_PEAK: 44 +PK$PEAK: m/z int. rel.int. + 72.0081 360.5 13 + 119.0596 41.5 1 + 126.9038 26384.5 999 + 204.9145 88.5 3 + 253.8041 112 4 + 277.9499 36 1 + 279.8989 76 2 + 292.9431 225.7 8 + 304.9709 97.7 3 + 334.9527 70.3 2 + 344.8221 46.4 1 + 359.8134 593.2 22 + 359.8673 37.1 1 + 370.8414 105.3 3 + 384.8183 42.4 1 + 447.844 408.4 15 + 448.8565 37.9 1 + 461.8548 376.7 14 + 462.858 72.5 2 + 475.8504 127.5 4 + 476.8685 267.4 10 + 485.7027 95.8 3 + 501.8413 78 2 + 504.836 67.3 2 + 560.7307 103.7 3 + 573.7383 157.5 5 + 574.7487 3879.5 146 + 575.7591 394.9 14 + 576.7013 34.9 1 + 586.7518 60.2 2 + 588.7651 705.6 26 + 589.7645 84.5 3 + 602.7364 100.2 3 + 603.7592 196.5 7 + 604.7865 77 2 + 631.744 124.6 4 + 647.7607 33.2 1 + 680.6545 30.4 1 + 701.6456 91.2 3 + 702.6564 135.5 5 + 730.6563 187.7 7 + 731.6447 102.4 3 + 758.6431 194.7 7 + 775.6823 31.7 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109726_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109726_9CB7.txt new file mode 100644 index 00000000000..5f56d90e525 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109726_9CB7.txt @@ -0,0 +1,115 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109726_9CB7 +RECORD_TITLE: Thyroxine; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1097 +CH$NAME: Thyroxine +CH$NAME: Levothyroxine +CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C15H11I4NO4 +CH$EXACT_MASS: 776.6867 +CH$SMILES: N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O +CH$IUPAC: InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 +CH$LINK: CAS 51-48-9 +CH$LINK: CHEBI 58448 +CH$LINK: KEGG D08125 +CH$LINK: PUBCHEM CID:5819 +CH$LINK: INCHIKEY XUIIKFGFIJCVMT-LBPRGKRZSA-N +CH$LINK: CHEMSPIDER 5614 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1662 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.189 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 255.2328 +MS$FOCUSED_ION: PRECURSOR_M/Z 775.6794 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 349693 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004i-0100001900-d3cd97047b61bb2e3134 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0088 C2H2NO2- 1 72.0091 -3.57 + 126.9039 I- 1 126.905 -9.16 + 130.9386 H4I- 1 130.9363 17.05 + 133.9628 H7I- 1 133.9598 22.08 + 253.8097 I2- 1 253.8095 0.81 + 258.9109 C7H2INO2- 2 258.9136 -10.46 + 333.9437 C14H7IO2- 2 333.9496 -17.65 + 337.7912 C3I2O3- 1 337.7942 -9.06 + 349.9648 C14H9INO2- 1 349.9684 -10.24 + 359.8074 C5I2NO2- 2 359.8024 13.92 + 386.8109 C11HI2- 2 386.8173 -16.69 + 475.8627 C14H8I2NO2- 1 475.865 -4.73 + 476.872 C14H9I2NO2- 1 476.8728 -1.64 + 514.7631 C4H8I3NO4- 4 514.7593 7.39 + 561.7355 C11H3I3NO2- 3 561.7303 9.2 + 574.7471 C13H6I3O2- 3 574.7507 -6.27 + 575.7569 C13H7I3O2- 3 575.7586 -2.98 + 587.7532 C14H7I3O2- 3 587.7586 -9.12 + 588.7614 C14H8I3O2- 3 588.7664 -8.56 + 589.7488 C13H5I3O3- 2 589.7378 18.62 + 591.6943 C5H10I4N- 3 591.6998 -9.25 + 603.7747 C14H9I3NO2- 1 603.7773 -4.24 + 604.7834 C14H10I3NO2- 1 604.7851 -2.89 + 630.7647 C15H8I3NO3- 1 630.7644 0.54 + 631.7431 C15H7I3O4- 2 631.7484 -8.45 + 647.7608 C15H9I3NO4- 1 647.7671 -9.77 + 648.769 C15H10I3NO4- 1 648.775 -9.23 + 702.666 C13H7I4O2- 3 702.663 4.2 + 714.6633 C14H7I4O2- 3 714.663 0.32 + 730.6484 C13H5I4NO3- 2 730.6454 4.08 + 758.6511 C15H7I4O4- 2 758.6529 -2.32 + 759.6493 C14H6I4NO4- 2 759.6481 1.52 + 775.6775 C15H10I4NO4- 1 775.6794 -2.48 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 72.0088 428 12 + 126.9039 6201.9 184 + 130.9386 49.1 1 + 133.9628 55.6 1 + 253.8097 281.8 8 + 258.9109 48.4 1 + 333.9437 119 3 + 337.7912 56.7 1 + 349.9648 52.6 1 + 359.8074 58.4 1 + 386.8109 49.2 1 + 475.8627 240.1 7 + 476.872 340.8 10 + 514.7631 50.7 1 + 561.7355 71 2 + 574.7471 1104.7 32 + 575.7569 216.3 6 + 587.7532 52 1 + 588.7614 474.4 14 + 589.7488 134.7 4 + 591.6943 39.2 1 + 603.7747 2207 65 + 604.7834 4235.5 126 + 630.7647 171.7 5 + 631.7431 181.7 5 + 647.7608 99.5 2 + 648.769 895.3 26 + 702.666 467.7 13 + 714.6633 86.2 2 + 730.6484 172.7 5 + 758.6511 3081.1 91 + 759.6493 154.4 4 + 775.6775 33567.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109726_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109726_B8BB.txt new file mode 100644 index 00000000000..d3fb45f02b2 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109726_B8BB.txt @@ -0,0 +1,125 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109726_B8BB +RECORD_TITLE: Thyroxine; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1097 +CH$NAME: Thyroxine +CH$NAME: Levothyroxine +CH$NAME: (2S)-2-amino-3-[4-(4-hydroxy-3,5-diiodophenoxy)-3,5-diiodophenyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C15H11I4NO4 +CH$EXACT_MASS: 776.6867 +CH$SMILES: N[C@@H](CC1=CC(I)=C(OC2=CC(I)=C(O)C(I)=C2)C(I)=C1)C(O)=O +CH$IUPAC: InChI=1S/C15H11I4NO4/c16-8-4-7(5-9(17)13(8)21)24-14-10(18)1-6(2-11(14)19)3-12(20)15(22)23/h1-2,4-5,12,21H,3,20H2,(H,22,23)/t12-/m0/s1 +CH$LINK: CAS 51-48-9 +CH$LINK: CHEBI 58448 +CH$LINK: KEGG D08125 +CH$LINK: PUBCHEM CID:5819 +CH$LINK: INCHIKEY XUIIKFGFIJCVMT-LBPRGKRZSA-N +CH$LINK: CHEMSPIDER 5614 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1514 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.170 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 255.2331 +MS$FOCUSED_ION: PRECURSOR_M/Z 775.6794 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 205476 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004i-0900023700-3492365c508c73f7e4d7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 126.9045 I- 1 126.905 -3.87 + 156.0227 C10H4O2- 1 156.0217 6.42 + 253.8129 I2- 1 253.8095 13.23 + 347.9488 C14H7INO2- 1 347.9527 -11.11 + 358.8084 C6HI2O2- 2 358.8071 3.44 + 359.8129 C6H2I2O2- 1 359.815 -5.8 + 421.8306 C11H4I2O2- 2 421.8306 -0.17 + 447.837 C12H4I2NO2- 2 447.8337 7.46 + 461.8569 C14H8I2O2- 2 461.8619 -10.96 + 466.7301 C7H2I3- 2 466.7296 1.09 + 475.8737 C15H10I2O2- 2 475.8776 -8.12 + 476.8724 C14H9I2NO2- 1 476.8728 -0.88 + 485.7165 C2H3I3NO4- 2 485.7202 -7.63 + 531.7584 C11H5I3N- 3 531.7562 4.16 + 560.7327 C12H4I3O2- 3 560.7351 -4.23 + 574.7502 C13H6I3O2- 3 574.7507 -0.98 + 575.7559 C13H7I3O2- 3 575.7586 -4.62 + 576.7086 C15I3O- 2 576.7089 -0.48 + 576.7755 C9H10I3NO4- 2 576.775 1.04 + 579.7764 C12H9I3NO2- 1 579.7773 -1.48 + 588.7659 C14H8I3O2- 3 588.7664 -0.91 + 602.7656 C14H8I3NO2- 1 602.7695 -6.43 + 603.7766 C14H9I3NO2- 1 603.7773 -1.14 + 604.7828 C14H10I3NO2- 1 604.7851 -3.88 + 631.7444 C15H7I3O4- 2 631.7484 -6.36 + 632.7547 C15H8I3O4- 2 632.7562 -2.41 + 647.7617 C15H9I3NO4- 1 647.7671 -8.38 + 648.7735 C15H10I3NO4- 1 648.775 -2.2 + 701.6483 C12H4I4NO2- 3 701.6426 8.1 + 702.6607 C13H7I4O2- 3 702.663 -3.31 + 703.6494 C12H6I4NO2- 3 703.6583 -12.59 + 714.6528 C13H5I4NO2- 2 714.6505 3.26 + 730.6594 C14H7I4O3- 2 730.658 1.98 + 731.6415 C13H6I4NO3- 2 731.6532 -16.05 + 758.6509 C15H7I4O4- 2 758.6529 -2.58 + 759.6633 C15H8I4O4- 2 759.6607 3.47 + 761.6747 C15H10I4O4- 2 761.6763 -2.18 + 775.6773 C15H10I4NO4- 1 775.6794 -2.77 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 126.9045 14135.1 999 + 156.0227 65.6 4 + 253.8129 84.4 5 + 347.9488 73.7 5 + 358.8084 112.9 7 + 359.8129 271 19 + 421.8306 26.3 1 + 447.837 72.9 5 + 461.8569 308.3 21 + 466.7301 226.5 16 + 475.8737 152.8 10 + 476.8724 665.3 47 + 485.7165 36 2 + 531.7584 17 1 + 560.7327 73.5 5 + 574.7502 2118.2 149 + 575.7559 412.2 29 + 576.7086 65.1 4 + 576.7755 42 2 + 579.7764 55.8 3 + 588.7659 1176 83 + 602.7656 122.5 8 + 603.7766 1029.5 72 + 604.7828 2913.4 205 + 631.7444 647.1 45 + 632.7547 52 3 + 647.7617 75 5 + 648.7735 691.3 48 + 701.6483 81.2 5 + 702.6607 511.8 36 + 703.6494 91.9 6 + 714.6528 238.7 16 + 730.6594 308.9 21 + 731.6415 72.4 5 + 758.6509 3887.5 274 + 759.6633 233.1 16 + 761.6747 41.1 2 + 775.6773 6452.5 456 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109828_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109828_B8BB.txt new file mode 100644 index 00000000000..0effdaf2ea1 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109828_B8BB.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109828_B8BB +RECORD_TITLE: trans-Cinnamic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1098 +CH$NAME: trans-Cinnamic acid +CH$NAME: Cinnamic acid +CH$NAME: (E)-3-phenylprop-2-enoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C9H8O2 +CH$EXACT_MASS: 148.0524 +CH$SMILES: OC(=O)\C=C\C1=CC=CC=C1 +CH$IUPAC: InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+ +CH$LINK: CAS 140-10-3 +CH$LINK: CHEBI 35697 +CH$LINK: KEGG C00423 +CH$LINK: PUBCHEM CID:444539 +CH$LINK: INCHIKEY WBYWAXJHAXSJNI-VOTSOKGWSA-N +CH$LINK: CHEMSPIDER 392447 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1699 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.475 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 147.0452 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1866808 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0kav-9500000000-ef56da69d6c51b2ddc8f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 70.0063 C3H2O2- 1 70.006 3.65 + 72.023 C3H4O2- 1 72.0217 18.8 + 75.0222 C6H3- 1 75.024 -24.22 + 75.0446 C3H7O2- 1 75.0452 -7.76 + 83.0514 C5H7O- 1 83.0502 13.53 + 85.0094 C7H- 1 85.0084 12.06 + 87.0257 C7H3- 1 87.024 19.29 + 92.0269 C6H4O- 1 92.0268 1.1 + 94.0445 C6H6O- 1 94.0424 21.89 + 99.0227 C8H3- 1 99.024 -13.73 + 100.0325 C8H4- 1 100.0318 6.58 + 106.0052 C6H2O2- 1 106.006 -7.6 + 112.0345 C9H4- 1 112.0318 23.37 + 115.0169 C8H3O- 1 115.0189 -17.84 + 129.0323 C9H5O- 1 129.0346 -17.77 + 133.0288 C8H5O2- 1 133.0295 -5.55 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 70.0063 15.4 589 + 72.023 18 689 + 75.0222 16.2 621 + 75.0446 15.1 577 + 83.0514 21 805 + 85.0094 19.6 751 + 87.0257 17.2 656 + 92.0269 21.6 826 + 94.0445 17 651 + 99.0227 22 844 + 100.0325 26.1 999 + 106.0052 20 765 + 112.0345 18.1 691 + 115.0169 15.8 604 + 129.0323 17.8 682 + 133.0288 18.2 698 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109926_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109926_9CB7.txt new file mode 100644 index 00000000000..82710d9e6f8 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109926_9CB7.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109926_9CB7 +RECORD_TITLE: Tricosylic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1099 +CH$NAME: Tricosylic acid +CH$NAME: tricosanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C23H46O2 +CH$EXACT_MASS: 354.3498 +CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25) +CH$LINK: CAS 2433-96-7 +CH$LINK: CHEBI 42394 +CH$LINK: LIPIDMAPS LMFA01010023 +CH$LINK: PUBCHEM CID:17085 +CH$LINK: INCHIKEY XEZVDURJDFGERA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16170 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1699 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 353.3428 +MS$FOCUSED_ION: PRECURSOR_M/Z 353.3425 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1393233 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0udi-0009000000-36f82dd10d3f98de0fb4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 255.2338 C16H31O2- 1 255.233 3.39 + 294.1039 C22H14O- 1 294.105 -3.62 + 335.3324 C23H43O- 1 335.3319 1.4 + 353.3435 C23H45O2- 1 353.3425 2.83 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 255.2338 537.8 4 + 294.1039 208.1 1 + 335.3324 161.5 1 + 353.3435 111529.7 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109926_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109926_B8BB.txt new file mode 100644 index 00000000000..8980a5a4117 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109926_B8BB.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109926_B8BB +RECORD_TITLE: Tricosylic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1099 +CH$NAME: Tricosylic acid +CH$NAME: tricosanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C23H46O2 +CH$EXACT_MASS: 354.3498 +CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25) +CH$LINK: CAS 2433-96-7 +CH$LINK: CHEBI 42394 +CH$LINK: LIPIDMAPS LMFA01010023 +CH$LINK: PUBCHEM CID:17085 +CH$LINK: INCHIKEY XEZVDURJDFGERA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16170 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1696 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.143 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 353.3429 +MS$FOCUSED_ION: PRECURSOR_M/Z 353.3425 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 726131 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0udi-0009000000-c61772caea35c2c7bbb5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 141.2573 C9H33- 1 141.2588 -10.11 + 255.2366 C16H31O2- 1 255.233 14.16 + 335.3316 C23H43O- 1 335.3319 -1.03 + 353.3433 C23H45O2- 1 353.3425 2.14 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 141.2573 82.1 1 + 255.2366 328.4 4 + 335.3316 196.7 2 + 353.3433 76217.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109959_63A5.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109959_63A5.txt new file mode 100644 index 00000000000..8ab1faccf20 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N109959_63A5.txt @@ -0,0 +1,178 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N109959_63A5 +RECORD_TITLE: Tricosylic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-CH3]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1099 +CH$NAME: Tricosylic acid +CH$NAME: tricosanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C23H46O2 +CH$EXACT_MASS: 354.3498 +CH$SMILES: CCCCCCCCCCCCCCCCCCCCCCC(O)=O +CH$IUPAC: InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25) +CH$LINK: CAS 2433-96-7 +CH$LINK: CHEBI 42394 +CH$LINK: LIPIDMAPS LMFA01010023 +CH$LINK: PUBCHEM CID:17085 +CH$LINK: INCHIKEY XEZVDURJDFGERA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 16170 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 70-1699 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.335 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 339.3269 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-CH3]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 360686 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-01r7-3791000000-b76fe83df265ee598469 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0869 C5H11- 1 71.0866 4.37 + 75.3047 C3H39- 1 75.3057 -13 + 76.314 C3H40- 1 76.3135 5.81 + 82.0413 C5H6O- 1 82.0424 -13.42 + 86.2607 C3H34O- 1 86.2615 -9.74 + 88.0321 C7H4- 1 88.0318 3.11 + 96.1512 C5H20O- 1 96.152 -8.38 + 96.2455 C4H32O- 1 96.2459 -3.79 + 98.2605 C4H34O- 1 98.2615 -9.86 + 104.1183 C6H16O- 1 104.1207 -22.59 + 114.2339 C7H30- 1 114.2353 -12.35 + 120.001 C10- 1 120.0005 3.48 + 124.2741 C6H36O- 1 124.2772 -24.31 + 129.2254 C7H29O- 1 129.2224 23.43 + 142.3223 C7H42O- 1 142.3241 -12.9 + 143.1067 C8H15O2- 1 143.1078 -7.53 + 144.2439 C8H32O- 1 144.2459 -13.95 + 148.1497 C8H20O2- 1 148.1469 19.23 + 150.0695 C9H10O2- 1 150.0686 5.69 + 157.1582 C10H21O- 1 157.1598 -10.38 + 157.3149 C7H41O2- 1 157.3112 23.26 + 160.2403 C8H32O2- 1 160.2408 -2.98 + 163.059 C13H7- 1 163.0553 22.51 + 163.1116 C11H15O- 1 163.1128 -7.58 + 164.2179 C10H28O- 1 164.2146 20.21 + 175.2618 C9H35O2- 1 175.2643 -14.01 + 177.3199 C10H41O- 1 177.3163 20.42 + 178.0451 C13H6O- 1 178.0424 14.95 + 178.2258 C11H30O- 1 178.2302 -24.86 + 180.1885 C13H24- 1 180.1883 1.09 + 193.1051 C15H13- 1 193.1023 14.56 + 194.0342 C13H6O2- 1 194.0373 -16.12 + 196.0341 C16H4- 1 196.0318 11.24 + 202.0755 C16H10- 1 202.0788 -16.13 + 212.0285 C16H4O- 1 212.0268 8.1 + 214.2888 C12H38O2- 1 214.2877 5.13 + 223.2103 C15H27O- 1 223.2067 15.82 + 225.0952 C15H13O2- 1 225.0921 13.61 + 226.0031 C16H2O2- 1 226.006 -12.82 + 235.2479 C17H31- 1 235.2431 20.3 + 237.0971 C16H13O2- 1 237.0921 21.16 + 239.2352 C16H31O- 1 239.238 -11.89 + 240.0065 C20- 1 240.0005 24.77 + 244.1485 C16H20O2- 1 244.1469 6.71 + 244.2388 C15H32O2- 1 244.2408 -7.94 + 246.0093 C19H2O- 1 246.0111 -7.49 + 246.147 C19H18- 1 246.1414 22.87 + 247.0501 C20H7- 1 247.0553 -21.22 + 251.1463 C18H19O- 1 251.1441 8.65 + 260.9964 C19HO2- 1 260.9982 -7.1 + 262.102 C18H14O2- 1 262.0999 7.86 + 264.0517 C20H8O- 1 264.0581 -23.96 + 264.2764 C19H36- 1 264.2822 -22.11 + 267.2742 C18H35O- 1 267.2693 18.28 + 274.26 C20H34- 1 274.2666 -24.13 + 275.2764 C20H35- 1 275.2744 7.18 + 280.243 C18H32O2- 1 280.2408 7.9 + 283.2617 C18H35O2- 1 283.2643 -9.12 + 294.3347 C21H42- 1 294.3292 18.85 + 298.2306 C21H30O- 1 298.2302 1.19 + 300.2837 C22H36- 1 300.2822 4.82 + 306.2979 C21H38O- 1 306.2928 16.55 + 313.2126 C21H29O2- 1 313.2173 -15.02 + 317.1569 C22H21O2- 1 317.1547 7.03 + 319.1672 C22H23O2- 1 319.1704 -9.95 +PK$NUM_PEAK: 65 +PK$PEAK: m/z int. rel.int. + 71.0869 16 790 + 75.3047 12 592 + 76.314 14.9 735 + 82.0413 15 741 + 86.2607 14.9 735 + 88.0321 15 740 + 96.1512 16.9 834 + 96.2455 12 592 + 98.2605 14.3 705 + 104.1183 16 791 + 114.2339 13 642 + 120.001 14 691 + 124.2741 12 592 + 129.2254 13.2 650 + 142.3223 17 839 + 143.1067 13 642 + 144.2439 15 740 + 148.1497 13 644 + 150.0695 13 642 + 157.1582 12 592 + 157.3149 14 692 + 160.2403 13 642 + 163.059 16.2 802 + 163.1116 12.4 611 + 164.2179 15 740 + 175.2618 13.5 666 + 177.3199 20.2 999 + 178.0451 16 790 + 178.2258 14 691 + 180.1885 14 692 + 193.1051 15.4 761 + 194.0342 14 691 + 196.0341 12.4 611 + 202.0755 14.9 735 + 212.0285 15 740 + 214.2888 14 691 + 223.2103 15.8 778 + 225.0952 16 790 + 226.0031 14.9 735 + 235.2479 14.9 735 + 237.0971 12 592 + 239.2352 16 790 + 240.0065 12 592 + 244.1485 12 592 + 244.2388 20.1 992 + 246.0093 12 592 + 246.147 16.2 802 + 247.0501 12.4 611 + 251.1463 14.9 735 + 260.9964 13.5 666 + 262.102 14 691 + 264.0517 17.7 872 + 264.2764 14 692 + 267.2742 14 692 + 274.26 13 642 + 275.2764 15.8 780 + 280.243 16 790 + 283.2617 15.4 761 + 294.3347 12 592 + 298.2306 13 642 + 300.2837 14.9 735 + 306.2979 16 790 + 313.2126 13 644 + 317.1569 16 790 + 319.1672 14 691 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N110008_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N110008_F638.txt new file mode 100644 index 00000000000..115e0868433 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N110008_F638.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N110008_F638 +RECORD_TITLE: Ursodeoxycholic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M+H]+ +DATE: 2022.04.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1100 +CH$NAME: Ursodeoxycholic acid +CH$NAME: (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H40O4 +CH$EXACT_MASS: 392.2927 +CH$SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O +CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 +CH$LINK: CAS 128-13-2 +CH$LINK: CHEBI 9907 +CH$LINK: KEGG C07880 +CH$LINK: LIPIDMAPS LMST04010033 +CH$LINK: PUBCHEM CID:31401 +CH$LINK: INCHIKEY RUDATBOHQWOJDD-UZVSRGJWSA-N +CH$LINK: CHEMSPIDER 29131 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 149-393 +AC$CHROMATOGRAPHY: COLUMN_NAME Direct injection +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.409 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate + 0.1% acetic acid +MS$FOCUSED_ION: BASE_PEAK 256.9651 +MS$FOCUSED_ION: PRECURSOR_M/Z 393.2999 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3249 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0002-0900000000-d3392c025f7c85f71d58 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 149.0258 C8H5O3+ 1 149.0233 16.66 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 149.0258 67.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N110026_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N110026_9C9C.txt new file mode 100644 index 00000000000..6f02dc56256 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N110026_9C9C.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N110026_9C9C +RECORD_TITLE: Ursodeoxycholic acid; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1100 +CH$NAME: Ursodeoxycholic acid +CH$NAME: (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H40O4 +CH$EXACT_MASS: 392.2927 +CH$SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O +CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 +CH$LINK: CAS 128-13-2 +CH$LINK: CHEBI 9907 +CH$LINK: KEGG C07880 +CH$LINK: LIPIDMAPS LMST04010033 +CH$LINK: PUBCHEM CID:31401 +CH$LINK: INCHIKEY RUDATBOHQWOJDD-UZVSRGJWSA-N +CH$LINK: CHEMSPIDER 29131 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 72-1665 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.163 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 391.2865 +MS$FOCUSED_ION: PRECURSOR_M/Z 391.2854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37305 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0006-0009000000-4132ab93a8f4507623a6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 183.1427 C11H19O2- 1 183.1391 19.85 + 225.0334 C17H5O- 1 225.0346 -5.23 + 238.2658 C17H34- 1 238.2666 -3.16 + 268.0558 C19H8O2- 1 268.053 10.62 + 304.0907 C23H12O- 1 304.0894 4.3 + 313.2537 C22H33O- 1 313.2537 0.11 + 349.0906 C24H13O3- 1 349.087 10.15 + 373.2747 C24H37O3- 1 373.2748 -0.33 + 389.2663 C24H37O4- 1 389.2697 -8.87 + 391.2851 C24H39O4- 1 391.2854 -0.68 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 183.1427 85.2 15 + 225.0334 45.4 8 + 238.2658 168.4 30 + 268.0558 19.2 3 + 304.0907 36.3 6 + 313.2537 53.1 9 + 349.0906 30 5 + 373.2747 206.2 37 + 389.2663 99.2 17 + 391.2851 5514.3 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N110026_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N110026_9CB7.txt new file mode 100644 index 00000000000..60539399829 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N110026_9CB7.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N110026_9CB7 +RECORD_TITLE: Ursodeoxycholic acid; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1100 +CH$NAME: Ursodeoxycholic acid +CH$NAME: (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H40O4 +CH$EXACT_MASS: 392.2927 +CH$SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O +CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 +CH$LINK: CAS 128-13-2 +CH$LINK: CHEBI 9907 +CH$LINK: KEGG C07880 +CH$LINK: LIPIDMAPS LMST04010033 +CH$LINK: PUBCHEM CID:31401 +CH$LINK: INCHIKEY RUDATBOHQWOJDD-UZVSRGJWSA-N +CH$LINK: CHEMSPIDER 29131 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 87-1699 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.163 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 391.2864 +MS$FOCUSED_ION: PRECURSOR_M/Z 391.2854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 309895 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0006-0009000000-c805b7f83aba9ab1e6c0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 150.0117 C11H2O- 1 150.0111 3.62 + 235.2116 C16H27O- 1 235.2067 20.79 + 247.1078 C18H15O- 1 247.1128 -20.38 + 255.9747 C16O4- 1 255.9802 -21.41 + 373.2724 C24H37O3- 1 373.2748 -6.35 + 391.2864 C24H39O4- 1 391.2854 2.48 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 150.0117 153.5 2 + 235.2116 67.7 1 + 247.1078 75.8 1 + 255.9747 56.8 1 + 373.2724 139.5 2 + 391.2864 52306.4 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N110026_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N110026_B8BB.txt new file mode 100644 index 00000000000..8672a70b270 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N110026_B8BB.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N110026_B8BB +RECORD_TITLE: Ursodeoxycholic acid; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1100 +CH$NAME: Ursodeoxycholic acid +CH$NAME: (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C24H40O4 +CH$EXACT_MASS: 392.2927 +CH$SMILES: [H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)=O +CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1 +CH$LINK: CAS 128-13-2 +CH$LINK: CHEBI 9907 +CH$LINK: KEGG C07880 +CH$LINK: LIPIDMAPS LMST04010033 +CH$LINK: PUBCHEM CID:31401 +CH$LINK: INCHIKEY RUDATBOHQWOJDD-UZVSRGJWSA-N +CH$LINK: CHEMSPIDER 29131 +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 117-1446 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.144 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 391.2861 +MS$FOCUSED_ION: PRECURSOR_M/Z 391.2854 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 146373 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-0006-0009000000-9e9db8431370acff7e07 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 167.0161 C11H3O2- 1 167.0139 13.27 + 182.1718 C12H22O- 1 182.1676 22.91 + 193.2389 C8H33O4- 1 193.2384 2.3 + 221.1525 C14H21O2- 1 221.1547 -10.02 + 275.2232 C15H31O4- 1 275.2228 1.51 + 325.1784 C21H25O3- 1 325.1809 -7.65 + 371.2625 C24H35O3- 1 371.2592 8.93 + 373.2817 C24H37O3- 1 373.2748 18.52 + 391.2858 C24H39O4- 1 391.2854 1.04 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 167.0161 49 1 + 182.1718 45.2 1 + 193.2389 48.6 1 + 221.1525 134.4 5 + 275.2232 28.9 1 + 325.1784 192.8 7 + 371.2625 44 1 + 373.2817 68.9 2 + 391.2858 24897.7 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N110126_9CB7.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N110126_9CB7.txt new file mode 100644 index 00000000000..6b0a7b5d142 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N110126_9CB7.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N110126_9CB7 +RECORD_TITLE: 1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanol; LC-ESI-QTOF; MS2; CE: 10eV; R=7000; [M-H]- +DATE: 2022.04.21 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1101 +CH$NAME: 1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C39H73O8P +CH$EXACT_MASS: 700.5043 +CH$SMILES: O=C(O[C@@H](COP(O)(=O)OCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCC/C=C\C\C=C\CCCCC +CH$IUPAC: InChI=1S/C39H73O8P/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)45-6-3)35-44-38(40)33-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h13,15,19-20,37H,4-12,14,16-18,21-36H2,1-3H3,(H,42,43)/b15-13+,20-19-/t37-/m1/s1 +CH$LINK: INCHIKEY PVQVBWDPYRLAQO-MNEVVFTPSA-N +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 78-1667 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.076 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 699.497 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 250556 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0002-0020009000-58530db41aacdafbd332 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 124.9991 C2H6O4P- 1 125.0009 -14.91 + 145.2599 CH37O6- 1 145.2596 2.59 + 255.2322 C16H31O2- 2 255.233 -2.76 + 256.5271 C6H72O7- 2 256.5284 -4.82 + 257.0109 C13H5O6- 2 257.0092 6.8 + 279.2332 C18H31O2- 3 279.233 0.76 + 280.2378 C11H37O5P- 3 280.2384 -2.29 + 280.5377 C12H72O4- 1 280.5436 -21.05 + 419.2591 C28H35O3- 4 419.2592 -0.13 + 437.2682 C21H42O7P- 3 437.2674 1.99 + 438.2019 C26H30O6- 4 438.2048 -6.69 + 438.2737 C21H43O7P- 3 438.2752 -3.42 + 443.2487 C30H36OP- 5 443.2509 -5.02 + 461.254 C26H37O7- 4 461.2545 -0.93 + 461.5222 C30H70P- 3 461.5221 0.39 + 478.0407 C31H11O4P- 3 478.04 1.32 + 640.2957 C39H45O6P- 2 640.2959 -0.29 + 699.4976 C39H72O8P- 1 699.497 0.78 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 124.9991 258.2 8 + 145.2599 46.4 1 + 255.2322 2182.1 70 + 256.5271 41.3 1 + 257.0109 36.6 1 + 279.2332 6711.4 216 + 280.2378 365.6 11 + 280.5377 42.7 1 + 419.2591 280 9 + 437.2682 789.1 25 + 438.2019 60.7 1 + 438.2737 90 2 + 443.2487 201.9 6 + 461.254 134.1 4 + 461.5222 74.2 2 + 478.0407 77.9 2 + 640.2957 36.2 1 + 699.4976 30971.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N110127_9C9C.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N110127_9C9C.txt new file mode 100644 index 00000000000..25189fe3f23 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N110127_9C9C.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N110127_9C9C +RECORD_TITLE: 1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanol; LC-ESI-QTOF; MS2; CE: 40eV; R=7000; [M-H]- +DATE: 2022.04.21 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1101 +CH$NAME: 1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C39H73O8P +CH$EXACT_MASS: 700.5043 +CH$SMILES: O=C(O[C@@H](COP(O)(=O)OCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCC/C=C\C\C=C\CCCCC +CH$IUPAC: InChI=1S/C39H73O8P/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)45-6-3)35-44-38(40)33-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h13,15,19-20,37H,4-12,14,16-18,21-36H2,1-3H3,(H,42,43)/b15-13+,20-19-/t37-/m1/s1 +CH$LINK: INCHIKEY PVQVBWDPYRLAQO-MNEVVFTPSA-N +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 71-1399 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.076 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 699.497 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27851 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.5.2.1 +PK$SPLASH: splash10-004i-0090000000-be5e4884a6b5d6f970f3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.013 C3H3O2- 1 71.0139 -12.62 + 78.9574 O3P- 1 78.9591 -20.83 + 181.0279 C5H10O5P- 2 181.0271 4.03 + 255.2321 C16H31O2- 2 255.233 -3.35 + 279.2322 C18H31O2- 3 279.233 -2.75 + 311.1612 C13H28O6P- 3 311.1629 -5.41 + 325.2185 C22H29O2- 3 325.2173 3.6 + 327.1438 C16H23O7- 4 327.1449 -3.38 + 476.3395 C29H49O3P- 6 476.3425 -6.26 + 491.0687 C29H16O6P- 4 491.069 -0.57 + 491.362 C26H51O8- 7 491.3589 6.19 + 531.0808 C35H16O4P- 2 531.0792 3.16 + 574.4295 C39H59OP- 5 574.4309 -2.48 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 71.013 181.7 59 + 78.9574 204.2 67 + 181.0279 303.2 99 + 255.2321 926.3 304 + 279.2322 3034.7 999 + 311.1612 25 8 + 325.2185 76.9 25 + 327.1438 121.6 40 + 476.3395 28.9 9 + 491.0687 40 13 + 491.362 190.9 62 + 531.0808 148.8 48 + 574.4295 51.2 16 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N110127_B8BB.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N110127_B8BB.txt new file mode 100644 index 00000000000..d77c99dcee7 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_N110127_B8BB.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_N110127_B8BB +RECORD_TITLE: 1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanol; LC-ESI-QTOF; MS2; CE: 20eV; R=7000; [M-H]- +DATE: 2022.04.21 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1101 +CH$NAME: 1-palmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C39H73O8P +CH$EXACT_MASS: 700.5043 +CH$SMILES: O=C(O[C@@H](COP(O)(=O)OCC)COC(=O)CCCCCCCCCCCCCCC)CCCCCCC/C=C\C\C=C\CCCCC +CH$IUPAC: InChI=1S/C39H73O8P/c1-4-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-39(41)47-37(36-46-48(42,43)45-6-3)35-44-38(40)33-31-29-27-25-23-21-18-16-14-12-10-8-5-2/h13,15,19-20,37H,4-12,14,16-18,21-36H2,1-3H3,(H,42,43)/b15-13+,20-19-/t37-/m1/s1 +CH$LINK: INCHIKEY PVQVBWDPYRLAQO-MNEVVFTPSA-N +AC$INSTRUMENT: Agilent 6560 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 7000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 112-1538 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.073 min +AC$CHROMATOGRAPHY: SOLVENT A 30/70 acetonitrile/water with 2mM ammonium acetate +AC$CHROMATOGRAPHY: SOLVENT B 88/10/2 isopropanol/acetonitrile/water with 2mM ammonium acetate +MS$FOCUSED_ION: BASE_PEAK 980.0164 +MS$FOCUSED_ION: PRECURSOR_M/Z 699.497 +MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- +MS$FOCUSED_ION: PRECURSOR_INTENSITY 64909 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-004i-0090001000-088bfb0e478fed1c1b69 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 112.3464 H49O2P- 1 112.3476 -10.2 + 124.9988 C2H6O4P- 1 125.0009 -16.65 + 125.4567 H61O4- 1 125.4575 -6.97 + 146.173 C2H26O6- 1 146.1735 -3.22 + 152.9897 C10H2P- 1 152.99 -1.84 + 181.0259 C5H10O5P- 2 181.0271 -7.05 + 199.04 C12H7O3- 2 199.0401 -0.24 + 246.2398 C4H39O8P- 3 246.2388 4.13 + 255.2336 C16H31O2- 3 255.233 2.36 + 256.2431 C16H32O2- 3 256.2408 8.95 + 256.3204 C11H44O5- 3 256.3194 4 + 261.2216 C18H29O- 2 261.2224 -2.86 + 266.1355 C11H22O7- 3 266.1371 -6.05 + 266.1676 C19H22O- 3 266.1676 -0.11 + 279.2342 C18H31O2- 3 279.233 4.4 + 280.2424 C18H32O2- 3 280.2408 5.71 + 280.3599 C14H48O4- 2 280.3558 14.5 + 280.5063 C11H68O5- 2 280.5072 -3.16 + 281.133 C22H17- 4 281.1336 -1.88 + 307.2512 C16H35O5- 3 307.249 7.31 + 307.4036 C13H55O6- 2 307.4004 10.24 + 390.0784 C26H15O2P- 3 390.0815 -7.88 + 419.2569 C21H40O6P- 4 419.2568 0.14 + 437.2644 C21H42O7P- 4 437.2674 -6.67 + 437.5219 C28H70P- 3 437.5221 -0.46 + 461.2725 C30H37O4- 4 461.2697 5.91 + 521.9636 C30H3O8P- 2 521.9571 12.45 + 699.4964 C39H72O8P- 1 699.497 -0.83 +PK$NUM_PEAK: 28 +PK$PEAK: m/z int. rel.int. + 112.3464 31 5 + 124.9988 71.1 12 + 125.4567 16.9 2 + 146.173 93.4 15 + 152.9897 54.7 9 + 181.0259 308.1 52 + 199.04 317.3 54 + 246.2398 40.2 6 + 255.2336 1977.2 336 + 256.2431 29.7 5 + 256.3204 34.2 5 + 261.2216 108.8 18 + 266.1355 255.6 43 + 266.1676 41.1 6 + 279.2342 5863.5 999 + 280.2424 335 57 + 280.3599 28.6 4 + 280.5063 32.2 5 + 281.133 31.9 5 + 307.2512 28 4 + 307.4036 26 4 + 390.0784 50.3 8 + 419.2569 241.1 41 + 437.2644 280.7 47 + 437.5219 14.4 2 + 461.2725 133.2 22 + 521.9636 23.3 3 + 699.4964 1817.9 309 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100101_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100101_EF88.txt new file mode 100644 index 00000000000..d7dd7f82fc4 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100101_EF88.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100101_EF88 +RECORD_TITLE: Hippuric acid; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1001 +CH$NAME: Hippuric acid +CH$NAME: 2-benzamidoacetic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C9H9NO3 +CH$EXACT_MASS: 179.0582 +CH$SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O +CH$IUPAC: InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) +CH$LINK: CAS 495-69-2 +CH$LINK: CHEBI 18089 +CH$LINK: KEGG C01586 +CH$LINK: PUBCHEM CID:464 +CH$LINK: INCHIKEY QIAFMBKCNZACKA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 451 +CH$LINK: COMPTOX DTXSID9046073 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-999 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.220 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 922.0098 +MS$FOCUSED_ION: PRECURSOR_M/Z 180.0655 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 159760 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-056r-9800000000-feb9f4f1c1e23378ca00 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.024 C4H3+ 1 51.0229 21.74 + 77.0392 C6H5+ 1 77.0386 7.95 + 105.0342 C7H5O+ 1 105.0335 6.52 + 108.0202 C6H4O2+ 1 108.0206 -3.78 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 51.024 544.1 48 + 77.0392 11095.2 999 + 105.0342 10718.4 965 + 108.0202 41.5 3 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100101_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100101_F638.txt new file mode 100644 index 00000000000..65706601a21 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100101_F638.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100101_F638 +RECORD_TITLE: Adenosine; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.04 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1001 +CH$NAME: Adenosine +CH$NAME: 2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H13N5O4 +CH$EXACT_MASS: 267.09675 +CH$SMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CO)O)O)N +CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13) +CH$LINK: CAS 58-61-7 +CH$LINK: CHEBI 93913 +CH$LINK: PUBCHEM CID:191 +CH$LINK: INCHIKEY OIRDTQYFTABQOQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 186 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1001 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.187 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 268.1042 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.104 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1738651 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-0920000000-51c0b8ca57d8d5026fc9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.0339 C2H5O+ 1 45.0335 8.37 + 55.0182 C3H3O+ 1 55.0178 7.17 + 57.0331 C3H5O+ 2 57.0335 -7.07 + 69.0329 C4H5O+ 2 69.0335 -9.19 + 73.0277 C3H5O2+ 2 73.0284 -9.12 + 85.0268 C2H3N3O+ 2 85.0271 -3.44 + 92.0212 CH4N2O3+ 1 92.0216 -5.17 + 94.0368 CH6N2O3+ 1 94.0373 -5.69 + 97.0268 C3H3N3O+ 2 97.0271 -2.52 + 115.0374 C3H5N3O2+ 2 115.0376 -1.55 + 119.0338 C4H7O4+ 4 119.0339 -0.89 + 133.0475 C3H7N3O3+ 2 133.0482 -5.31 + 136.0601 C4H10NO4+ 4 136.0604 -2.1 + 137.0642 C2H9N4O3+ 1 137.0669 -19.6 + 178.0694 C4H10N4O4+ 3 178.0697 -1.28 + 268.1012 C10H14N5O4+ 1 268.104 -10.49 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 45.0339 545.6 3 + 55.0182 991.8 5 + 57.0331 1606.1 9 + 69.0329 375.3 2 + 73.0277 830.3 4 + 85.0268 1351 8 + 92.0212 257.3 1 + 94.0368 294.6 1 + 97.0268 461.1 2 + 115.0374 1055.7 6 + 119.0338 1420.5 8 + 133.0475 1436 8 + 136.0601 167679.8 999 + 137.0642 559.3 3 + 178.0694 211.9 1 + 268.1012 50116.8 298 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100101_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100101_FB57.txt new file mode 100644 index 00000000000..0f9d5814bd3 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100101_FB57.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100101_FB57 +RECORD_TITLE: Hippuric acid; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1001 +CH$NAME: Hippuric acid +CH$NAME: 2-benzamidoacetic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C9H9NO3 +CH$EXACT_MASS: 179.0582 +CH$SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O +CH$IUPAC: InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) +CH$LINK: CAS 495-69-2 +CH$LINK: CHEBI 18089 +CH$LINK: KEGG C01586 +CH$LINK: PUBCHEM CID:464 +CH$LINK: INCHIKEY QIAFMBKCNZACKA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 451 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-991 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.220 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 922.0098 +MS$FOCUSED_ION: PRECURSOR_M/Z 180.0655 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 124631 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-004i-9000000000-362e65cf5c98afb242d0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 50.0163 C4H2+ 1 50.0151 23.24 + 51.024 C4H3+ 1 51.0229 21.18 + 75.0229 C6H3+ 1 75.0229 -0.79 + 77.0394 C6H5+ 1 77.0386 10.43 + 105.0337 C7H5O+ 1 105.0335 1.79 + 120.08 C8H10N+ 1 120.0808 -6.58 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 50.0163 83.6 6 + 51.024 3501 272 + 75.0229 41.3 3 + 77.0394 12853.9 999 + 105.0337 650.2 50 + 120.08 99.2 7 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100102_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100102_F638.txt new file mode 100644 index 00000000000..4be6326be07 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100102_F638.txt @@ -0,0 +1,159 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100102_F638 +RECORD_TITLE: BIOTIN; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1001 +CH$NAME: BIOTIN +CH$NAME: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H16N2O3S +CH$EXACT_MASS: 244.0882 +CH$SMILES: [H][C@]12CS[C@@H](CCCCC(O)=O)[C@@]1([H])NC(=O)N2 +CH$IUPAC: InChI=1S/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/t6-,7-,9-/m0/s1 +CH$LINK: CAS 58-85-5 +CH$LINK: CHEBI 15956 +CH$LINK: KEGG C00120 +CH$LINK: PUBCHEM CID:171548 +CH$LINK: INCHIKEY YBJHBAHKTGYVGT-ZKWXMUAHSA-N +CH$LINK: CHEMSPIDER 149962 +CH$LINK: COMPTOX DTXSID7022679 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-995 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 245.0954 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 372437 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-004i-0190000000-fd470a738facb78b6a31 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0534 C4H7+ 1 55.0542 -15.87 + 65.0358 H5N2O2+ 1 65.0346 18.86 + 68.0565 H8N2O2+ 1 68.058 -21.83 + 69.0654 H9N2O2+ 1 69.0659 -5.87 + 76.0234 C2H6NS+ 1 76.0215 24.01 + 79.0552 C6H7+ 1 79.0542 12.69 + 81.0679 C6H9+ 1 81.0699 -24.6 + 82.0268 C4H4NO+ 1 82.0287 -24.12 + 83.085 C6H11+ 1 83.0855 -6.54 + 85.028 C4H5O2+ 1 85.0284 -5.28 + 86.0025 C6N+ 2 86.0025 0.25 + 87.026 C4H7S+ 1 87.0263 -3.75 + 92.0569 C2H8N2O2+ 1 92.058 -12 + 96.0839 C3H14NS+ 1 96.0841 -2.07 + 97.0399 C4H5N2O+ 1 97.0396 2.52 + 98.0896 C2H14N2S+ 1 98.0872 24.19 + 99.0254 C5H7S+ 2 99.0263 -9.43 + 100.0182 C7H2N+ 2 100.0182 0.48 + 101.0402 C8H5+ 3 101.0386 16.13 + 105.0683 H13N2O2S+ 3 105.0692 -8.51 + 106.0569 C3H10N2S+ 1 106.0559 9.39 + 108.0837 C4H14NS+ 2 108.0841 -4.55 + 111.0207 CH7N2O2S+ 3 111.0223 -14.41 + 112.0249 C4H4N2O2+ 1 112.0267 -16.09 + 113.0397 C9H5+ 3 113.0386 9.85 + 114.0325 C8H4N+ 3 114.0338 -11.67 + 115.0526 CH11N2O2S+ 3 115.0536 -8.2 + 121.0679 C5H13OS+ 1 121.0682 -2.3 + 122.1013 C5H16NS+ 1 122.0998 12.34 + 123.028 C7H7S+ 1 123.0263 13.99 + 124.0611 C6H8N2O+ 1 124.0631 -16.16 + 125.0427 C7H9S+ 1 125.0419 5.96 + 132.0754 C6H12O3+ 1 132.0781 -20.64 + 133.075 C8H9N2+ 3 133.076 -7.82 + 134.0746 C6H14OS+ 3 134.076 -10.54 + 138.0397 C7H8NS+ 2 138.0372 17.89 + 139.0539 C3H11N2O2S+ 1 139.0536 2.18 + 142.0269 C9H4NO+ 1 142.0287 -13.21 + 143.0282 C5H7N2OS+ 1 143.0274 6.08 + 148.0752 C9H10NO+ 1 148.0757 -3.42 + 149.0403 C9H9S+ 2 149.0419 -11.06 + 150.0856 C5H14N2OS+ 1 150.0821 23.08 + 151.0864 C8H11N2O+ 2 151.0866 -1.09 + 163.0818 C7H15O2S+ 1 163.0787 19.12 + 166.0682 C9H12NS+ 2 166.0685 -1.65 + 167.0505 C9H11OS+ 2 167.0525 -11.92 + 182.0656 C9H12NOS+ 2 182.0634 11.96 + 184.0818 C8H12N2O3+ 2 184.0842 -13.22 + 185.0664 C9H13O2S+ 1 185.0631 17.71 + 192.0473 C10H10NOS+ 1 192.0478 -2.29 + 199.0887 C9H15N2OS+ 1 199.09 -6.34 + 209.0736 C10H13N2OS+ 1 209.0743 -3.33 + 210.0988 C10H14N2O3+ 1 210.0999 -5.08 + 227.0866 C10H15N2O2S+ 1 227.0849 7.68 + 245.0958 C10H17N2O3S+ 1 245.0954 1.64 +PK$NUM_PEAK: 55 +PK$PEAK: m/z int. rel.int. + 55.0534 115.9 3 + 65.0358 47.3 1 + 68.0565 144.8 4 + 69.0654 115 3 + 76.0234 162.9 4 + 79.0552 209.2 6 + 81.0679 66.1 2 + 82.0268 160.1 4 + 83.085 125.9 3 + 85.028 273.3 8 + 86.0025 56.3 1 + 87.026 84.2 2 + 92.0569 49.7 1 + 96.0839 55 1 + 97.0399 970.1 29 + 98.0896 40 1 + 99.0254 110.2 3 + 100.0182 52 1 + 101.0402 51 1 + 105.0683 503.3 15 + 106.0569 37.5 1 + 108.0837 141.9 4 + 111.0207 154.9 4 + 112.0249 83.7 2 + 113.0397 82.5 2 + 114.0325 42.1 1 + 115.0526 114.7 3 + 121.0679 199.2 6 + 122.1013 34 1 + 123.028 553.8 16 + 124.0611 50.5 1 + 125.0427 147.5 4 + 132.0754 51.1 1 + 133.075 178.5 5 + 134.0746 44.6 1 + 138.0397 255.9 7 + 139.0539 406.6 12 + 142.0269 94.4 2 + 143.0282 69.2 2 + 148.0752 78 2 + 149.0403 48.6 1 + 150.0856 78.1 2 + 151.0864 109.9 3 + 163.0818 78.9 2 + 166.0682 1020.8 31 + 167.0505 751.6 23 + 182.0656 217.4 6 + 184.0818 512.6 15 + 185.0664 83.7 2 + 192.0473 235.2 7 + 199.0887 884.6 27 + 209.0736 588.1 18 + 210.0988 42.6 1 + 227.0866 32557.9 999 + 245.0958 5583.4 171 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100102_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100102_FB57.txt new file mode 100644 index 00000000000..bf82d7d7f13 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100102_FB57.txt @@ -0,0 +1,115 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100102_FB57 +RECORD_TITLE: 1METHYLADENOSINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1001 +CH$NAME: 1METHYLADENOSINE +CH$NAME: 1-Methyladenosine +CH$NAME: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-(6-imino-1-methylpurin-9-yl)oxolane-3,4-diol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C11H15N5O4 +CH$EXACT_MASS: 281.1124 +CH$SMILES: CN1C=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C1=N +CH$IUPAC: InChI=1S/C11H15N5O4/c1-15-3-14-10-6(9(15)12)13-4-16(10)11-8(19)7(18)5(2-17)20-11/h3-5,7-8,11-12,17-19H,2H2,1H3/t5-,7-,8-,11-/m1/s1 +CH$LINK: CAS 15763-06-1 +CH$LINK: CHEBI 16020 +CH$LINK: KEGG C02494 +CH$LINK: PUBCHEM CID:27476 +CH$LINK: INCHIKEY GFYLSDSUCHVORB-IOSLPCCCSA-N +CH$LINK: CHEMSPIDER 17216227 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.564 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 282.1197 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 749188 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udi-1900000000-fdab410dcbc4775872ce +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0178 C2H2N+ 1 40.0182 -10.46 + 41.0389 C3H5+ 1 41.0386 7.2 + 42.0344 C2H4N+ 1 42.0338 14.56 + 53.0134 C2HN2+ 1 53.0134 0.45 + 61.0281 C2H5O2+ 2 61.0284 -5.22 + 65.0133 C3HN2+ 1 65.0134 -1.55 + 67.0304 C3H3N2+ 1 67.0291 20.3 + 71.0128 C3H3O2+ 2 71.0128 0.1 + 73.0289 C3H5O2+ 1 73.0284 6.67 + 79.028 C4H3N2+ 2 79.0291 -14.2 + 81.043 CH7NO3+ 2 81.042 11.99 + 82.0397 C3H4N3+ 2 82.04 -3.29 + 85.0275 C2H3N3O+ 2 85.0271 4.58 + 86.0965 C5H12N+ 1 86.0964 0.69 + 92.0239 C4H2N3+ 3 92.0243 -4.34 + 94.0403 C4H4N3+ 2 94.04 3.09 + 96.054 CH8N2O3+ 2 96.0529 11.45 + 104.0241 C5H2N3+ 3 104.0243 -2.2 + 105.0383 CH5N4O2+ 1 105.0407 -23.17 + 106.0385 C2H6N2O3+ 3 106.0373 11.35 + 108.0464 C6H6NO+ 1 108.0444 18.23 + 109.049 C3H9O4+ 3 109.0495 -4.79 + 115.0318 C7H3N2+ 1 115.0291 24.07 + 119.0323 C2H5N3O3+ 3 119.0325 -1.78 + 120.0591 C8H8O+ 1 120.057 17.89 + 121.0482 C2H7N3O3+ 3 121.0482 0.35 + 123.0648 C4H11O4+ 3 123.0652 -3.4 + 133.0499 C5H9O4+ 4 133.0495 3.1 + 134.0486 C7H6N2O+ 2 134.0475 8.2 + 135.0538 C5H5N5+ 4 135.0539 -0.94 + 148.06 C5H10NO4+ 4 148.0604 -3.19 + 150.0763 C5H12NO4+ 4 150.0761 1.47 + 151.9953 C4N4O3+ 2 151.9965 -7.69 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 40.0178 94.1 1 + 41.0389 305.8 5 + 42.0344 321.3 5 + 53.0134 76.1 1 + 61.0281 504.3 8 + 65.0133 159.1 2 + 67.0304 444.8 7 + 71.0128 742.1 12 + 73.0289 534.8 8 + 79.028 181.1 2 + 81.043 473.9 7 + 82.0397 1774.9 29 + 85.0275 621.8 10 + 86.0965 127.8 2 + 92.0239 762.2 12 + 94.0403 4577.9 75 + 96.054 603.4 9 + 104.0241 119.1 1 + 105.0383 69 1 + 106.0385 698.1 11 + 108.0464 1338.8 21 + 109.049 5939 97 + 115.0318 72 1 + 119.0323 2078.3 34 + 120.0591 123.1 2 + 121.0482 427.1 7 + 123.0648 3932 64 + 133.0499 5968 97 + 134.0486 479.5 7 + 135.0538 1281 21 + 148.06 798 13 + 150.0763 60930.5 999 + 151.9953 86.5 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100103_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100103_F638.txt new file mode 100644 index 00000000000..015b478dca6 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100103_F638.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100103_F638 +RECORD_TITLE: L-Glutamic acid ; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.01 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1001 +CH$NAME: L-Glutamic acid +CH$NAME: Glutamic acid +CH$NAME: (2S)-2-aminopentanedioic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H9NO4 +CH$EXACT_MASS: 147.0532 +CH$SMILES: C(CC(=O)O)[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 +CH$LINK: CAS 56-86-0 +CH$LINK: CHEBI 53374 +CH$LINK: KEGG C00025 +CH$LINK: PUBCHEM CID:33032 +CH$LINK: INCHIKEY WHUUTDBJXJRKMK-VKHMYHEASA-N +CH$LINK: CHEMSPIDER 30572 +CH$LINK: COMPTOX DTXSID5020659 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-978 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.221 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 148.0604 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 47555 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-001i-9200000000-adbb8b03b4ec97cbfcbc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0509 C3H6N+ 1 56.0495 24.82 + 84.0448 C4H6NO+ 1 84.0444 4.94 + 102.0553 C4H8NO2+ 1 102.055 3.31 + 130.0502 C5H8NO3+ 1 130.0499 2.78 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 56.0509 345.2 93 + 84.0448 3676.7 999 + 102.0553 460.6 125 + 130.0502 662 179 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100104_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100104_EF88.txt new file mode 100644 index 00000000000..d5957a4e4bc --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100104_EF88.txt @@ -0,0 +1,60 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100104_EF88 +RECORD_TITLE: L-Glutamic acid ; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.01 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1001 +CH$NAME: L-Glutamic acid +CH$NAME: Glutamic acid +CH$NAME: (2S)-2-aminopentanedioic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H9NO4 +CH$EXACT_MASS: 147.0532 +CH$SMILES: C(CC(=O)O)[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1 +CH$LINK: CAS 56-86-0 +CH$LINK: CHEBI 53374 +CH$LINK: KEGG C00025 +CH$LINK: PUBCHEM CID:33032 +CH$LINK: INCHIKEY WHUUTDBJXJRKMK-VKHMYHEASA-N +CH$LINK: CHEMSPIDER 30572 +CH$LINK: COMPTOX DTXSID5020659 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-998 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 148.0604 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 31296 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-001i-9100000000-d9235f1043de34fc6f14 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0323 C3H5O+ 1 57.0335 -21.33 + 84.0439 C4H6NO+ 1 84.0444 -5.72 + 85.0297 C4H5O2+ 1 85.0284 15.77 + 85.9851 C2NO3+ 1 85.9873 -24.86 + 102.0569 C4H8NO2+ 1 102.055 18.86 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 57.0323 40 29 + 84.0439 1377.5 999 + 85.0297 201.8 146 + 85.9851 12.1 8 + 102.0569 227.6 165 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100105_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100105_F638.txt new file mode 100644 index 00000000000..0b8042b864c --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100105_F638.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100105_F638 +RECORD_TITLE: Hippuric acid; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1001 +CH$NAME: Hippuric acid +CH$NAME: 2-benzamidoacetic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C9H9NO3 +CH$EXACT_MASS: 179.0582 +CH$SMILES: C1=CC=C(C=C1)C(=O)NCC(=O)O +CH$IUPAC: InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12) +CH$LINK: CAS 495-69-2 +CH$LINK: CHEBI 18089 +CH$LINK: KEGG C01586 +CH$LINK: PUBCHEM CID:464 +CH$LINK: INCHIKEY QIAFMBKCNZACKA-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 451 +CH$LINK: COMPTOX DTXSID9046073 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-973 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.249 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 180.0655 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24960 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a4i-3900000000-605fe2949a966ee89398 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0228 C4H3+ 1 51.0229 -3.15 + 77.0378 C6H5+ 1 77.0386 -9.47 + 105.0314 C7H5O+ 1 105.0335 -20.06 + 107.0593 C3H9NO3+ 1 107.0577 14.89 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 51.0228 49.2 30 + 77.0378 584.2 359 + 105.0314 1622.3 999 + 107.0593 6 3 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100121_EBBF.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100121_EBBF.txt new file mode 100644 index 00000000000..81c8b61cab0 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100121_EBBF.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100121_EBBF +RECORD_TITLE: DEOXYCARNITINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M]+ +DATE: 2021.12.10 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1001 +CH$NAME: DEOXYCARNITINE +CH$NAME: 4-(Trimethylammonio)butanoate +CH$NAME: 4-(trimethylazaniumyl)butanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C7H15NO2 +CH$EXACT_MASS: 145.1103 +CH$SMILES: C[N+](C)(CCCC([O-])=O)C +CH$IUPAC: InChI=1S/C7H15NO2/c1-8(2,3)6-4-5-7(9)10/h4-6H2,1-3H3 +CH$LINK: CAS 407-64-7 +CH$LINK: CHEBI 16244 +CH$LINK: PUBCHEM CID:725 +CH$LINK: INCHIKEY JHPNVNIEXXLNTR-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 705 +CH$LINK: COMPTOX DTXSID00961102 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-994 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.393 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 146.1179 +MS$FOCUSED_ION: PRECURSOR_M/Z 145.1097 +MS$FOCUSED_ION: PRECURSOR_TYPE [M]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 38941 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a4l-9000000000-6db110a4e3e82b77d0f2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.034 C2H4N+ 1 42.0338 4.16 + 44.05 C2H6N+ 1 44.0495 11.68 + 44.9971 CHO2+ 1 44.9971 -0.96 + 58.0652 C3H8N+ 1 58.0651 1.26 + 60.0818 C3H10N+ 1 60.0808 16.27 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 42.034 192.8 250 + 44.05 393.1 510 + 44.9971 127.3 165 + 58.0652 769.1 999 + 60.0818 96 124 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100133_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100133_9EE2.txt new file mode 100644 index 00000000000..e1e053ff212 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100133_9EE2.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100133_9EE2 +RECORD_TITLE: Alfa-lactose; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+Na]+ +DATE: 2021.12.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1001 +CH$NAME: Alfa-lactose +CH$NAME: alpha-Lactose +CH$NAME: (2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C12H22O11 +CH$EXACT_MASS: 342.1162 +CH$SMILES: C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O +CH$IUPAC: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5+,6+,7-,8-,9-,10-,11+,12+/m1/s1 +CH$LINK: CAS 63-42-3 +CH$LINK: CHEBI 36219 +CH$LINK: PUBCHEM CID:84571 +CH$LINK: INCHIKEY GUBGYTABKSRVRQ-XLOQQCSPSA-N +CH$LINK: CHEMSPIDER 76293 +CH$LINK: COMPTOX DTXSID50873004 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-991 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.222 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 365.1065 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.1054 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2186443 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-014i-0009000000-7b75e293651952d48b2d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 185.0437 C8H9O5+ 2 185.0444 -4.1 + 203.0532 C6H12NaO6+ 2 203.0526 3.06 + 305.0854 C10H18NaO9+ 2 305.0843 3.45 + 347.0959 C12H20NaO10+ 1 347.0949 3.09 + 365.1083 C12H22NaO11+ 1 365.1054 7.98 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 185.0437 859.1 3 + 203.0532 1312.5 5 + 305.0854 2027.1 7 + 347.0959 2996.4 11 + 365.1083 255836.9 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100201_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100201_EF88.txt new file mode 100644 index 00000000000..ff0fbff37a8 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100201_EF88.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100201_EF88 +RECORD_TITLE: L-Carnitine hydrochloride; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1002 +CH$NAME: L-Carnitine hydrochloride +CH$NAME: Levocarnitine +CH$NAME: (3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C7H15NO3 +CH$EXACT_MASS: 161.1052 +CH$SMILES: C[N+](C)(C)C[C@@H](CC(=O)[O-])O +CH$IUPAC: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 +CH$LINK: CAS 541-15-1 +CH$LINK: CHEBI 16347 +CH$LINK: KEGG C00318 +CH$LINK: PUBCHEM CID:10917 +CH$LINK: INCHIKEY PHIQHXFUZVPYII-ZCFIWIBFSA-N +CH$LINK: CHEMSPIDER 10455 +CH$LINK: COMPTOX DTXSID4023208 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-995 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.598 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 162.1129 +MS$FOCUSED_ION: PRECURSOR_M/Z 162.1125 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2156932 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0ikl-9400000000-7659509add99cc3a4271 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0392 C3H5+ 1 41.0386 15.88 + 43.0184 C2H3O+ 1 43.0178 13.83 + 44.05 C2H6N+ 1 44.0495 11.76 + 45.0575 C2H7N+ 1 45.0573 4.82 + 57.0336 C3H5O+ 1 57.0335 2.43 + 58.0651 C3H8N+ 1 58.0651 0 + 59.0729 C3H9N+ 1 59.073 -0.14 + 60.0808 C3H10N+ 1 60.0808 -0.42 + 61.1087 H15NO2+ 1 61.1097 -17.59 + 85.0279 C4H5O2+ 1 85.0284 -6.07 + 102.0904 C5H12NO+ 1 102.0913 -9.68 + 103.0377 C4H7O3+ 1 103.039 -12.31 + 144.0994 C7H14NO2+ 1 144.1019 -17.12 + 162.1105 C7H16NO3+ 1 162.1125 -12.4 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 41.0392 2662.6 46 + 43.0184 55738.7 963 + 44.05 3181.9 55 + 45.0575 2931.9 50 + 57.0336 16887.1 292 + 58.0651 13429 232 + 59.0729 10590.1 183 + 60.0808 57770.2 999 + 61.1087 160 2 + 85.0279 44348.7 766 + 102.0904 32038.1 554 + 103.0377 45223.3 782 + 144.0994 136.4 2 + 162.1105 26385.2 456 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100201_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100201_F638.txt new file mode 100644 index 00000000000..d9c66d64626 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100201_F638.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100201_F638 +RECORD_TITLE: Hydroxy-L-Proline Standard; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.04 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1002 +CH$NAME: Hydroxy-L-Proline Standard +CH$NAME: Hydroxyproline +CH$NAME: (2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H9NO3 +CH$EXACT_MASS: 131.05824 +CH$SMILES: C1[C@H](CN[C@@H]1C(=O)O)O +CH$IUPAC: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 +CH$LINK: CAS 51-35-4 +CH$LINK: CHEBI 58375 +CH$LINK: KEGG C01157 +CH$LINK: PUBCHEM CID:5810 +CH$LINK: INCHIKEY PMMYEEVYMWASQN-DMTCNVIQSA-N +CH$LINK: CHEMSPIDER 5605 +CH$LINK: COMPTOX DTXSID10883225 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 132.0655 +MS$FOCUSED_ION: PRECURSOR_M/Z 132.0655 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 805499 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00kr-9200000000-9a9142f642b2c3c818a7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0395 C3H5+ 1 41.0386 22.28 + 68.0505 C4H6N+ 1 68.0495 15.73 + 86.0606 C4H8NO+ 1 86.06 6.17 + 96.0432 C5H6NO+ 1 96.0444 -12.42 + 114.054 C5H8NO2+ 1 114.055 -8.64 + 132.0654 C5H10NO3+ 1 132.0655 -0.76 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 41.0395 5498.7 111 + 68.0505 30326.4 612 + 86.0606 49473.3 999 + 96.0432 142.2 2 + 114.054 900.4 18 + 132.0654 21514.2 434 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100201_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100201_FB57.txt new file mode 100644 index 00000000000..968dd3f379e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100201_FB57.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100201_FB57 +RECORD_TITLE: L-Carnitine hydrochloride; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1002 +CH$NAME: L-Carnitine hydrochloride +CH$NAME: Levocarnitine +CH$NAME: (3R)-3-hydroxy-4-(trimethylazaniumyl)butanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C7H15NO3 +CH$EXACT_MASS: 161.1052 +CH$SMILES: C[N+](C)(C)C[C@@H](CC(=O)[O-])O +CH$IUPAC: InChI=1S/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1 +CH$LINK: CAS 541-15-1 +CH$LINK: CHEBI 16347 +CH$LINK: KEGG C00318 +CH$LINK: PUBCHEM CID:10917 +CH$LINK: INCHIKEY PHIQHXFUZVPYII-ZCFIWIBFSA-N +CH$LINK: CHEMSPIDER 10455 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-986 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.563 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 162.1125 +MS$FOCUSED_ION: PRECURSOR_M/Z 162.1125 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 407144 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-052f-9000000000-4901a8594b7700029a3e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0394 C3H5+ 1 41.0386 19.74 + 43.0181 C2H3O+ 1 43.0178 6.84 + 44.0497 C2H6N+ 1 44.0495 6.23 + 45.0571 C2H7N+ 1 45.0573 -3.48 + 57.0336 C3H5O+ 1 57.0335 2.35 + 58.0651 C3H8N+ 1 58.0651 0.21 + 59.073 C3H9N+ 1 59.073 1.58 + 60.0806 C3H10N+ 1 60.0808 -3.32 + 84.0791 C2H12O3+ 2 84.0781 12.26 + 85.0287 C4H5O2+ 1 85.0284 3.49 + 91.0523 C7H7+ 1 91.0542 -20.88 + 100.1092 C3H16O3+ 1 100.1094 -1.96 + 102.0893 C5H12NO+ 1 102.0913 -19.91 + 103.0371 C4H7O3+ 1 103.039 -18.5 + 133.9982 C7H2O3+ 1 133.9998 -12.01 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 41.0394 589 30 + 43.0181 17401.9 892 + 44.0497 5020.6 257 + 45.0571 4762.5 244 + 57.0336 1659.6 85 + 58.0651 19477.7 999 + 59.073 1989.5 102 + 60.0806 6177 316 + 84.0791 220.8 11 + 85.0287 568.2 29 + 91.0523 97 4 + 100.1092 44 2 + 102.0893 1341.1 68 + 103.0371 106.2 5 + 133.9982 23 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100202_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100202_F638.txt new file mode 100644 index 00000000000..c1ebfe33ce3 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100202_F638.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100202_F638 +RECORD_TITLE: ASPARAGINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1002 +CH$NAME: ASPARAGINE +CH$NAME: (2S)-2,4-diamino-4-oxobutanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C4H8N2O3 +CH$EXACT_MASS: 132.0535 +CH$SMILES: N[C@@H](CC(N)=O)C(O)=O +CH$IUPAC: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +CH$LINK: CAS 70-47-3 +CH$LINK: CHEBI 58048 +CH$LINK: KEGG C00152 +CH$LINK: PUBCHEM CID:6267 +CH$LINK: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N +CH$LINK: CHEMSPIDER 6031 +CH$LINK: COMPTOX DTXSID10883220 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-994 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 133.0608 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 114635 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00di-9100000000-414af00ea0869d650af5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0173 C2H3O+ 1 43.0178 -12.8 + 44.0493 C2H6N+ 1 44.0495 -2.88 + 46.0294 CH4NO+ 1 46.0287 13.58 + 70.0303 C3H4NO+ 1 70.0287 21.92 + 74.024 C2H4NO2+ 1 74.0237 4.96 + 77.0341 CH5N2O2+ 1 77.0346 -6.18 + 87.0554 C3H7N2O+ 1 87.0553 1.78 + 88.0379 C3H6NO2+ 1 88.0393 -15.96 + 95.9829 C4O3+ 1 95.9842 -13.91 + 99.0075 C4H3O3+ 1 99.0077 -1.34 + 116.0361 C4H6NO3+ 1 116.0342 15.85 + 133.0612 C4H9N2O3+ 1 133.0608 3.4 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 43.0173 80 11 + 44.0493 752 105 + 46.0294 894.1 124 + 70.0303 1385.9 193 + 74.024 7151 999 + 77.0341 21.6 3 + 87.0554 2088.8 291 + 88.0379 337.4 47 + 95.9829 13.7 1 + 99.0075 44.1 6 + 116.0361 819.6 114 + 133.0612 975.3 136 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100202_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100202_FB57.txt new file mode 100644 index 00000000000..535a299d743 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100202_FB57.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100202_FB57 +RECORD_TITLE: ASPARAGINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1002 +CH$NAME: ASPARAGINE +CH$NAME: (2S)-2,4-diamino-4-oxobutanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C4H8N2O3 +CH$EXACT_MASS: 132.0535 +CH$SMILES: N[C@@H](CC(N)=O)C(O)=O +CH$IUPAC: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +CH$LINK: CAS 70-47-3 +CH$LINK: CHEBI 58048 +CH$LINK: KEGG C00152 +CH$LINK: PUBCHEM CID:6267 +CH$LINK: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N +CH$LINK: CHEMSPIDER 6031 +CH$LINK: COMPTOX DTXSID10883220 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-981 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 133.0608 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14906 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-006x-9000000000-7de2c66f70c012ff2137 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0183 C2H3O+ 1 43.0178 10.66 + 46.0277 CH4NO+ 1 46.0287 -23.01 + 46.0659 C2H8N+ 1 46.0651 16.31 + 60.0458 C2H6NO+ 1 60.0444 23.54 + 70.0273 C3H4NO+ 1 70.0287 -20.82 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 43.0183 360.4 999 + 46.0277 93.5 259 + 46.0659 11 30 + 60.0458 73.2 202 + 70.0273 324.2 898 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100203_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100203_EF88.txt new file mode 100644 index 00000000000..2d56b97d92c --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100203_EF88.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100203_EF88 +RECORD_TITLE: ASPARAGINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1002 +CH$NAME: ASPARAGINE +CH$NAME: (2S)-2,4-diamino-4-oxobutanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C4H8N2O3 +CH$EXACT_MASS: 132.0535 +CH$SMILES: N[C@@H](CC(N)=O)C(O)=O +CH$IUPAC: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1 +CH$LINK: CAS 70-47-3 +CH$LINK: CHEBI 58048 +CH$LINK: KEGG C00152 +CH$LINK: PUBCHEM CID:6267 +CH$LINK: INCHIKEY DCXYFEDJOCDNAF-REOHCLBHSA-N +CH$LINK: CHEMSPIDER 6031 +CH$LINK: COMPTOX DTXSID10883220 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-965 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 133.0608 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 62238 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00di-9000000000-16b25624a06bd4337d8f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0392 C3H5+ 1 41.0386 14.2 + 43.018 C2H3O+ 1 43.0178 3.72 + 44.0135 CH2NO+ 1 44.0131 10.45 + 44.049 C2H6N+ 1 44.0495 -9.89 + 46.0282 CH4NO+ 1 46.0287 -11.84 + 70.0283 C3H4NO+ 1 70.0287 -5.79 + 74.0232 C2H4NO2+ 1 74.0237 -5.68 + 91.05 C2H7N2O2+ 1 91.0502 -2.32 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 41.0392 37.8 8 + 43.018 932.9 209 + 44.0135 120 26 + 44.049 787.4 176 + 46.0282 577.2 129 + 70.0283 549.1 123 + 74.0232 4455.1 999 + 91.05 12.5 2 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100203_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100203_FB57.txt new file mode 100644 index 00000000000..27fb2237c03 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100203_FB57.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100203_FB57 +RECORD_TITLE: GLUTARYLCARNITINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1002 +CH$NAME: GLUTARYLCARNITINE +CH$NAME: (3S)-3-[(4-carboxybutanoyl)oxy]-4-(trimethylazaniumyl)butanoate +CH$NAME: (3S)-3-(4-carboxybutanoyloxy)-4-(trimethylazaniumyl)butanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C12H21NO6 +CH$EXACT_MASS: 275.1369 +CH$SMILES: C[N+](C)(C)C[C@H](CC([O-])=O)OC(=O)CCCC(O)=O +CH$IUPAC: InChI=1S/C12H21NO6/c1-13(2,3)8-9(7-11(16)17)19-12(18)6-4-5-10(14)15/h9H,4-8H2,1-3H3,(H-,14,15,16,17)/t9-/m0/s1 +CH$LINK: CHEBI 165628 +CH$LINK: PUBCHEM CID:53481622 +CH$LINK: INCHIKEY NXJAXUYOQLTISD-VIFPVBQESA-N +CH$LINK: CHEMSPIDER 29790019 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-996 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.042 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 276.1442 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33446 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-9000000000-22d3bf7f408a2da1df50 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0395 C3H5+ 1 41.0386 23.4 + 43.0176 C2H3O+ 1 43.0178 -4.87 + 45.033 C2H5O+ 1 45.0335 -11.55 + 58.0644 C3H8N+ 1 58.0651 -13.26 + 60.081 C3H10N+ 1 60.0808 4.14 + 71.1081 C2H15O2+ 1 71.1067 20.47 + 84.0794 C2H12O3+ 2 84.0781 15.12 + 85.0271 C4H5O2+ 1 85.0284 -15.67 + 129.0775 C6H11NO2+ 2 129.0784 -7.34 + 144.0925 C11H12+ 1 144.0934 -6.05 + 156.0222 C10H4O2+ 1 156.0206 10.68 + 156.0473 C10H6NO+ 2 156.0444 18.67 + 158.0925 C8H14O3+ 1 158.0937 -8.19 + 171.9979 C6H4O6+ 1 172.0002 -13.41 + 178.066 C10H10O3+ 1 178.0624 19.75 + 188.1007 C9H16O4+ 1 188.1043 -19.32 + 206.1189 C12H16NO2+ 2 206.1176 6.6 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 41.0395 170.9 85 + 43.0176 202.6 101 + 45.033 214.1 107 + 58.0644 53.5 26 + 60.081 312.5 156 + 71.1081 2 1 + 84.0794 144.4 72 + 85.0271 1991 999 + 129.0775 119 59 + 144.0925 42.1 21 + 156.0222 4.5 2 + 156.0473 2 1 + 158.0925 58.7 29 + 171.9979 6.1 3 + 178.066 4.1 2 + 188.1007 39 19 + 206.1189 26.1 13 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100233_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100233_9EE2.txt new file mode 100644 index 00000000000..71a120dcd24 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100233_9EE2.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100233_9EE2 +RECORD_TITLE: D-(+)-Glucosamine hydrochloride; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+Na]+ +DATE: 2021.12.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1002 +CH$NAME: D-(+)-Glucosamine hydrochloride +CH$NAME: D-Glucosamine +CH$NAME: (3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C6H13NO5 +CH$EXACT_MASS: 179.0794 +CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)N)O)O)O +CH$IUPAC: InChI=1S/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6?/m1/s1 +CH$LINK: CAS 3416-24-8 +CH$LINK: CHEBI 47977 +CH$LINK: KEGG C00329 +CH$LINK: PUBCHEM CID:439213 +CH$LINK: INCHIKEY MSWZFWKMSRAUBD-IVMDWMLBSA-N +CH$LINK: CHEMSPIDER 388352 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-999 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.221 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0686 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 102056 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udl-0690000000-0a12a40b130c3354859f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0356 CH6Na+ 1 41.0362 -14.85 + 82.0137 H4NO4+ 1 82.0135 2.86 + 102.0894 C3H13NNaO+ 2 102.0889 4.2 + 112.0341 H9NaO5+ 2 112.0342 -1.3 + 113.019 C3H6NaO3+ 1 113.0209 -16.8 + 116.9944 C5H2NaO2+ 1 116.9947 -2.96 + 125.9804 C2HNNaO4+ 2 125.9798 5.3 + 136.0357 C4H8O5+ 3 136.0366 -7.04 + 136.0726 C5H12O4+ 3 136.073 -3.34 + 139.0603 C5H10NNaO2+ 3 139.0604 -0.78 + 143.0285 C4H8NaO4+ 1 143.0315 -20.64 + 144.999 C2H4NNaO5+ 2 144.9982 5.54 + 145.0511 C6H9O4+ 1 145.0495 10.97 + 172.0587 C5H11NNaO4+ 1 172.058 4 + 183.0305 C6H8NaO5+ 1 183.0264 22.45 + 202.0637 C6H13NNaO5+ 1 202.0686 -24.18 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 41.0356 16.5 2 + 82.0137 39 5 + 102.0894 261.6 35 + 112.0341 832.4 111 + 113.019 531.2 71 + 116.9944 47.2 6 + 125.9804 9.1 1 + 136.0357 37 4 + 136.0726 15.3 2 + 139.0603 58.1 7 + 143.0285 3775 505 + 144.999 24.6 3 + 145.0511 17.3 2 + 172.0587 14 1 + 183.0305 21 2 + 202.0637 7458.7 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100301_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100301_EF88.txt new file mode 100644 index 00000000000..c596d62b6bb --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100301_EF88.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100301_EF88 +RECORD_TITLE: L-Lysine standard; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1003 +CH$NAME: L-Lysine standard +CH$NAME: Lysine +CH$NAME: (2S)-2,6-diaminohexanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C6H14N2O2 +CH$EXACT_MASS: 146.1055 +CH$SMILES: C(CCN)C[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 +CH$LINK: CAS 56-87-1 +CH$LINK: CHEBI 18019 +CH$LINK: KEGG C00047 +CH$LINK: PUBCHEM CID:5962 +CH$LINK: INCHIKEY KDXKERNSBIXSRK-YFKPBYRVSA-N +CH$LINK: CHEMSPIDER 5747 +CH$LINK: COMPTOX DTXSID6023232 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-982 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 147.1134 +MS$FOCUSED_ION: PRECURSOR_M/Z 147.1128 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 364902 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-001i-9000000000-cb5b156a9b7a92af00ca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0389 C3H5+ 1 41.0386 6.71 + 42.033 C2H4N+ 1 42.0338 -18.96 + 43.0413 C2H5N+ 1 43.0417 -7.15 + 46.0281 CH4NO+ 1 46.0287 -13.26 + 55.0543 C4H7+ 1 55.0542 1.67 + 56.0495 C3H6N+ 1 56.0495 0.86 + 57.0695 C4H9+ 1 57.0699 -5.81 + 65.0371 C5H5+ 1 65.0386 -22.96 + 67.0532 C5H7+ 1 67.0542 -15.21 + 69.0561 C4H7N+ 1 69.0573 -17.26 + 82.0656 C5H8N+ 1 82.0651 6.11 + 84.0804 C5H10N+ 1 84.0808 -4.17 + 94.0664 C6H8N+ 1 94.0651 13.31 + 130.0854 C6H12NO2+ 1 130.0863 -6.63 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 41.0389 482.9 13 + 42.033 417.9 11 + 43.0413 119.2 3 + 46.0281 218.2 5 + 55.0543 962.3 26 + 56.0495 8148.7 221 + 57.0695 420.8 11 + 65.0371 261.1 7 + 67.0532 2345.5 63 + 69.0561 613.3 16 + 82.0656 247 6 + 84.0804 36823.9 999 + 94.0664 75.5 2 + 130.0854 419.2 11 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100301_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100301_F638.txt new file mode 100644 index 00000000000..697a01061a4 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100301_F638.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100301_F638 +RECORD_TITLE: L-Isoleucine standard; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.04 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1003 +CH$NAME: L-Isoleucine standard +CH$NAME: l-Isoleucine +CH$NAME: (2S,3S)-2-amino-3-methylpentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C6H13NO2 +CH$EXACT_MASS: 131.09463 +CH$SMILES: CC[C@H](C)[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1 +CH$LINK: CAS 73-32-5 +CH$LINK: CHEBI 17191 +CH$LINK: KEGG D00065 +CH$LINK: LIPIDMAPS LMFA01100047 +CH$LINK: PUBCHEM CID:6306 +CH$LINK: INCHIKEY AGPKZVBTJJNPAG-WHFBIAKZSA-N +CH$LINK: CHEMSPIDER 6067 +CH$LINK: COMPTOX DTXSID1047441 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-998 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.214 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 132.1018 +MS$FOCUSED_ION: PRECURSOR_M/Z 132.1019 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 785847 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-9000000000-31a67cd271c72cd014ca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0391 C3H5+ 1 41.0386 13.55 + 44.0503 C2H6N+ 1 44.0495 17.73 + 57.0575 C3H7N+ 1 57.0573 2.88 + 58.0658 C3H8N+ 1 58.0651 12.2 + 67.0532 C5H7+ 1 67.0542 -15.8 + 69.0702 C5H9+ 1 69.0699 4.53 + 73.0665 C4H9O+ 1 73.0648 23.76 + 86.0965 C5H12N+ 1 86.0964 0.81 + 88.0748 C4H10NO+ 1 88.0757 -9.68 + 132.1009 C6H14NO2+ 1 132.1019 -7.72 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 41.0391 5406 72 + 44.0503 10153.2 136 + 57.0575 902.9 12 + 58.0658 659.7 8 + 67.0532 86.4 1 + 69.0702 16117.6 217 + 73.0665 299.6 4 + 86.0965 74040.4 999 + 88.0748 124.1 1 + 132.1009 2992.7 40 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100301_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100301_FB57.txt new file mode 100644 index 00000000000..24526ce81db --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100301_FB57.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100301_FB57 +RECORD_TITLE: L-Lysine standard; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1003 +CH$NAME: L-Lysine standard +CH$NAME: Lysine +CH$NAME: (2S)-2,6-diaminohexanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C6H14N2O2 +CH$EXACT_MASS: 146.1055 +CH$SMILES: C(CCN)C[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1 +CH$LINK: CAS 56-87-1 +CH$LINK: CHEBI 18019 +CH$LINK: KEGG C00047 +CH$LINK: PUBCHEM CID:5962 +CH$LINK: INCHIKEY KDXKERNSBIXSRK-YFKPBYRVSA-N +CH$LINK: CHEMSPIDER 5747 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-979 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.221 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 147.1128 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 58434 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a4i-9000000000-b2b4e27aaa361f351db3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.039 C3H5+ 1 41.0386 9.63 + 42.0343 C2H4N+ 1 42.0338 12.24 + 55.0539 C4H7+ 1 55.0542 -6 + 56.0494 C3H6N+ 1 56.0495 -0.86 + 68.0498 C4H6N+ 1 68.0495 5.16 + 69.0566 C4H7N+ 1 69.0573 -10.33 + 80.0476 C5H6N+ 1 80.0495 -24.03 + 84.0802 C5H10N+ 1 84.0808 -6.92 + 92.0018 C4N2O+ 1 92.0005 14.23 + 103.0526 C3H7N2O2+ 1 103.0502 23.01 + 106.0732 C3H10N2O2+ 1 106.0737 -4.59 + 119.0017 C6HNO2+ 1 119.0002 12.61 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 41.039 461 139 + 42.0343 116 35 + 55.0539 399 120 + 56.0494 3297.9 999 + 68.0498 344.9 104 + 69.0566 362.6 109 + 80.0476 4.1 1 + 84.0802 1437.2 435 + 92.0018 4 1 + 103.0526 70 21 + 106.0732 7.1 2 + 119.0017 15.1 4 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100302_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100302_F638.txt new file mode 100644 index 00000000000..a97b820ce05 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100302_F638.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100302_F638 +RECORD_TITLE: Folate; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1003 +CH$NAME: Folate +CH$NAME: CID 6037 +CH$NAME: (2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C19H19N7O6 +CH$EXACT_MASS: 441.1397 +CH$SMILES: NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN=C2N1 +CH$IUPAC: InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 +CH$LINK: CAS 59-30-3 +CH$LINK: CHEBI 27470 +CH$LINK: KEGG C00504 +CH$LINK: PUBCHEM CID:6037 +CH$LINK: INCHIKEY OVBPIULPVIDEAO-LBPRGKRZSA-N +CH$LINK: CHEMSPIDER 5815 +CH$LINK: COMPTOX DTXSID0022519 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-976 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.288 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 442.147 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 70020 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0002-0190000000-608e426eb522515f5daa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0717 CH9N2O+ 1 65.0709 11.75 + 106.0334 H4N5O2+ 1 106.036 -24.25 + 117.0879 C2H9N6+ 3 117.0883 -3.83 + 120.045 C7H6NO+ 2 120.0444 5.16 + 120.1101 CH16N2O4+ 2 120.1105 -3.12 + 121.0422 C6H5N2O+ 1 121.0396 20.86 + 153.1274 C10H17O+ 2 153.1274 0.17 + 176.0545 C4H8N4O4+ 5 176.054 3.01 + 177.1375 C11H17N2+ 4 177.1386 -6.24 + 211.0777 C3H11N6O5+ 7 211.0785 -3.87 + 228.9997 C9HN4O4+ 4 228.9992 2.26 + 252.136 C14H20O4+ 8 252.1356 1.65 + 259.0848 C15H9N5+ 8 259.0852 -1.9 + 290.0339 C17H2N6+ 8 290.0335 1.13 + 295.0998 C19H11N4+ 9 295.0978 6.63 + 296.0965 C11H14N5O5+ 7 296.0989 -8.12 + 297.043 C19H7NO3+ 8 297.042 3.26 + 298.1608 C11H20N7O3+ 4 298.1622 -4.7 + 299.0383 C11H5N7O4+ 8 299.0398 -4.98 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 65.0717 19 2 + 106.0334 38 5 + 117.0879 71.3 10 + 120.045 361.8 54 + 120.1101 30 4 + 121.0422 56.1 8 + 153.1274 11 1 + 176.0545 280.3 41 + 177.1375 20.3 3 + 211.0777 21.1 3 + 228.9997 9 1 + 252.136 13 1 + 259.0848 49 7 + 290.0339 64.4 9 + 295.0998 6688.2 999 + 296.0965 337.6 50 + 297.043 31.1 4 + 298.1608 33.6 5 + 299.0383 12.1 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100302_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100302_FB57.txt new file mode 100644 index 00000000000..4cbed21db41 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100302_FB57.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100302_FB57 +RECORD_TITLE: Creatine standard; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1003 +CH$NAME: Creatine standard +CH$NAME: Creatine +CH$NAME: 2-[carbamimidoyl(methyl)amino]acetic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C4H9N3O2 +CH$EXACT_MASS: 131.0695 +CH$SMILES: CN(CC(=O)O)C(=N)N +CH$IUPAC: InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9) +CH$LINK: CAS 57-00-1 +CH$LINK: CHEBI 16919 +CH$LINK: KEGG C00300 +CH$LINK: PUBCHEM CID:586 +CH$LINK: INCHIKEY CVSVTCORWBXHQV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 566 +CH$LINK: COMPTOX DTXSID1040451 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-998 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.181 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 114.0665 +MS$FOCUSED_ION: PRECURSOR_M/Z 132.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 520480 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-9000000000-a86e2aaa1daddd52202f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0264 C2H3N+ 1 41.026 10.8 + 42.0345 C2H4N+ 1 42.0338 14.86 + 43.0299 CH3N2+ 1 43.0291 18.9 + 44.0499 C2H6N+ 1 44.0495 10.05 + 45.0571 C2H7N+ 1 45.0573 -3.79 + 55.0286 C2H3N2+ 1 55.0291 -7.93 + 56.0357 C2H4N2+ 1 56.0369 -20.99 + 57.046 C2H5N2+ 1 57.0447 22.7 + 58.0523 C2H6N2+ 1 58.0525 -5.07 + 69.0447 C3H5N2+ 1 69.0447 -0.22 + 72.0562 C2H6N3+ 2 72.0556 8.56 + 87.0772 C3H9N3+ 1 87.0791 -21.69 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 41.0264 275 5 + 42.0345 1298.9 27 + 43.0299 21373.4 454 + 44.0499 46998.2 999 + 45.0571 94.4 2 + 55.0286 251 5 + 56.0357 185.7 3 + 57.046 719.1 15 + 58.0523 619.1 13 + 69.0447 437.6 9 + 72.0562 777.5 16 + 87.0772 155.9 3 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100303_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100303_EF88.txt new file mode 100644 index 00000000000..5f76010c856 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100303_EF88.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100303_EF88 +RECORD_TITLE: Folate; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1003 +CH$NAME: Folate +CH$NAME: CID 6037 +CH$NAME: (2S)-2-[[4-[(2-amino-4-oxo-1H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C19H19N7O6 +CH$EXACT_MASS: 441.1397 +CH$SMILES: NC1=NC(=O)C2=NC(CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)=CN=C2N1 +CH$IUPAC: InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1 +CH$LINK: CAS 59-30-3 +CH$LINK: CHEBI 27470 +CH$LINK: KEGG C00504 +CH$LINK: PUBCHEM CID:6037 +CH$LINK: INCHIKEY OVBPIULPVIDEAO-LBPRGKRZSA-N +CH$LINK: CHEMSPIDER 5815 +CH$LINK: COMPTOX DTXSID0022519 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-997 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.285 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 442.147 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 65410 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0002-0590000000-1d8da83a6c4c4a9a73d0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0502 C3H7O+ 1 59.0491 17.39 + 63.0192 H3N2O2+ 1 63.0189 5.47 + 81.043 CH7NO3+ 2 81.042 11.45 + 89.061 C4H9O2+ 1 89.0597 14.31 + 102.0997 CH14N2O3+ 1 102.0999 -1.63 + 102.1624 C2H20N3O+ 1 102.1601 22.62 + 104.0455 C2H6N3O2+ 3 104.0455 0.47 + 106.0422 C7H6O+ 2 106.0413 7.95 + 108.0576 C7H8O+ 2 108.057 6.23 + 108.1109 H16N2O4+ 3 108.1105 4.13 + 111.0421 C4H5N3O+ 4 111.0427 -5.08 + 120.0444 C7H6NO+ 3 120.0444 -0.31 + 133.0525 C8H7NO+ 3 133.0522 2.18 + 133.0928 H13N4O4+ 3 133.0931 -2.53 + 148.0642 C8H8N2O+ 2 148.0631 7.47 + 167.0083 C6H3N2O4+ 4 167.0087 -2.51 + 176.0584 C9H8N2O2+ 6 176.058 2.08 + 188.0255 C14H4O+ 5 188.0257 -0.75 + 206.0956 C15H12N+ 6 206.0964 -3.91 + 227.1023 C10H15N2O4+ 7 227.1026 -1.41 + 238.0296 C17H4NO+ 7 238.0287 3.61 + 241.1279 C8H15N7O2+ 8 241.1282 -1.11 + 250.0938 C10H12N5O3+ 7 250.0935 1.16 + 251.0735 C5H11N6O6+ 8 251.0735 0.19 + 267.0949 C10H13N5O4+ 7 267.0962 -4.97 + 293.0239 C18H3N3O2+ 7 293.022 6.63 + 295.0932 C14H11N6O2+ 6 295.0938 -1.87 + 297.0953 C12H15N3O6+ 8 297.0955 -0.83 + 299.0831 C19H11N2O2+ 8 299.0815 5.33 + 299.1462 C11H19N6O4+ 4 299.1462 0.01 + 301.0097 C14HN6O3+ 5 301.0105 -2.39 + 357.0753 C18H9N6O3+ 4 357.0731 6.15 + 365.1105 C18H15N5O4+ 2 365.1119 -3.76 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 59.0502 65.6 13 + 63.0192 16.8 3 + 81.043 56 11 + 89.061 125.6 26 + 102.0997 146.3 30 + 102.1624 13.2 2 + 104.0455 51.1 10 + 106.0422 290.1 60 + 108.0576 211 44 + 108.1109 40 8 + 111.0421 12 2 + 120.0444 1329.4 279 + 133.0525 71 14 + 133.0928 19 3 + 148.0642 117.5 24 + 167.0083 34.3 7 + 176.0584 1002 210 + 188.0255 8.2 1 + 206.0956 20 4 + 227.1023 10 2 + 238.0296 11.6 2 + 241.1279 52 10 + 250.0938 65 13 + 251.0735 49.6 10 + 267.0949 39.1 8 + 293.0239 23 4 + 295.0932 4759.6 999 + 297.0953 14.2 2 + 299.0831 31.7 6 + 299.1462 6.1 1 + 301.0097 26.3 5 + 357.0753 50.9 10 + 365.1105 8.4 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100303_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100303_FB57.txt new file mode 100644 index 00000000000..a3c60bb8dd9 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100303_FB57.txt @@ -0,0 +1,106 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100303_FB57 +RECORD_TITLE: ADENOSINE23CYCLICPHOSPHATE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1003 +CH$NAME: ADENOSINE23CYCLICPHOSPHATE +CH$NAME: Adenosine 2`,3`-cyclic phosphate +CH$NAME: [4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H12N5O6P +CH$EXACT_MASS: 329.0525 +CH$SMILES: NC1=NC=NC2=C1N=CN2C1OC(CO)C2OP(O)(=O)OC12 +CH$IUPAC: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13) +CH$LINK: CAS 634-01-5 +CH$LINK: CHEBI 175195 +CH$LINK: PUBCHEM CID:2024 +CH$LINK: INCHIKEY KMYWVDDIPVNLME-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1947 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-970 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.220 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 330.0598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 83688 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-5900000000-f5b0ac27190793617ab4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0488 C2H6N+ 1 44.0495 -14.77 + 62.9641 O2P+ 1 62.963 16.8 + 67.0157 C2HN3+ 1 67.0165 -12.24 + 69.0333 C4H5O+ 3 69.0335 -3.11 + 80.9725 H2O3P+ 1 80.9736 -13.88 + 84.0818 CH13N2P+ 2 84.0811 8.52 + 85.0307 H8NO2P+ 1 85.0287 23.86 + 85.0837 H11N3O2+ 1 85.0846 -10.04 + 87.0433 C2H5N3O+ 3 87.0427 7 + 94.9863 HNO5+ 1 94.9849 14.29 + 97.0267 C3H3N3O+ 4 97.0271 -3.62 + 98.984 H4O4P+ 2 98.9842 -1.74 + 99.9998 H4O6+ 2 100.0002 -4.47 + 100.095 H12N4O2+ 1 100.0955 -5.19 + 110.9958 H4N2O3P+ 3 110.9954 3.35 + 115.0341 H7N2O5+ 1 115.0349 -7.4 + 119.033 C2H5N3O3+ 5 119.0325 4.14 + 122.982 H2N3O3P+ 3 122.9828 -6.86 + 136.0588 C2H8N4O3+ 4 136.0591 -1.8 + 137.0712 C3H12N3OP+ 4 137.0713 -0.3 + 138.0244 H4N5O4+ 5 138.0258 -9.8 + 147.0656 C6H11O4+ 7 147.0652 3.03 + 148.0487 H11N3O4P+ 8 148.0482 3.58 + 148.99 C6H2N2OP+ 4 148.9899 0.47 + 158.0627 CH10N4O5+ 5 158.0646 -12.08 + 164.9778 C10NP+ 3 164.9763 9.15 + 178.0969 C9H12N3O+ 2 178.0975 -3.15 + 184.0195 C10H5N2P+ 5 184.0185 5.42 + 186.0698 C8H13NO2P+ 4 186.0678 10.57 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 44.0488 82.5 16 + 62.9641 185.2 37 + 67.0157 17.2 3 + 69.0333 1003.6 204 + 80.9725 629 128 + 84.0818 119 24 + 85.0307 10.1 2 + 85.0837 60 12 + 87.0433 102.7 20 + 94.9863 123.4 25 + 97.0267 246.2 50 + 98.984 1421.4 289 + 99.9998 12.1 2 + 100.095 62 12 + 110.9958 42.8 8 + 115.0341 7 1 + 119.033 1087.3 221 + 122.982 120.9 24 + 136.0588 4906.4 999 + 137.0712 32.4 6 + 138.0244 17.5 3 + 147.0656 119.5 24 + 148.0487 47 9 + 148.99 9.1 1 + 158.0627 21.4 4 + 164.9778 104 21 + 178.0969 9.8 1 + 184.0195 10.4 2 + 186.0698 18.2 3 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100305_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100305_EF88.txt new file mode 100644 index 00000000000..6672ca13c81 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100305_EF88.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100305_EF88 +RECORD_TITLE: ADENOSINE23CYCLICPHOSPHATE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1003 +CH$NAME: ADENOSINE23CYCLICPHOSPHATE +CH$NAME: Adenosine 2`,3`-cyclic phosphate +CH$NAME: [4-(6-aminopurin-9-yl)-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methanol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H12N5O6P +CH$EXACT_MASS: 329.0525 +CH$SMILES: NC1=NC=NC2=C1N=CN2C1OC(CO)C2OP(O)(=O)OC12 +CH$IUPAC: InChI=1S/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7-6(4(1-16)19-10)20-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13) +CH$LINK: CAS 634-01-5 +CH$LINK: CHEBI 175195 +CH$LINK: PUBCHEM CID:2024 +CH$LINK: INCHIKEY KMYWVDDIPVNLME-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1947 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-992 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 330.0598 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 179569 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-2900000000-422a78fe032ad1b960bd +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0385 C3H5+ 1 41.0386 -2.01 + 57.0712 H12NP+ 2 57.0702 18.32 + 69.0348 H8NOP+ 2 69.0338 14.45 + 80.9724 H2O3P+ 1 80.9736 -15.38 + 84.0794 C2H12O3+ 3 84.0781 15.58 + 85.0295 H8NO2P+ 2 85.0287 8.66 + 88.0714 CH12O4+ 1 88.073 -18.25 + 89.0668 H11NO4+ 1 89.0683 -15.87 + 94.0379 CH6N2O3+ 2 94.0373 6.56 + 98.9846 H4O4P+ 3 98.9842 4.06 + 101.0075 H5O6+ 2 101.0081 -5.24 + 104.1066 C3H12N4+ 1 104.1056 9.59 + 105.0699 C8H9+ 2 105.0699 0.51 + 109.0476 CH7N3O3+ 2 109.0482 -5.44 + 119.0339 C4H7O4+ 6 119.0339 -0.2 + 136.0618 C5H6N5+ 7 136.0618 0.46 + 137.0628 C4H12NO2P+ 2 137.06 20.53 + 143.0336 C6H7O4+ 8 143.0339 -2.15 + 148.9954 C3H3NO6+ 4 148.9955 -0.87 + 149.0549 C2H7N5O3+ 5 149.0543 3.57 + 164.9496 C2NO6P+ 1 164.9458 23.46 + 176.0534 C4H8N4O4+ 6 176.054 -3.23 + 194.9998 C10H2N3P+ 5 194.9981 8.98 + 202.0758 C7H13N3O2P+ 4 202.074 9.05 + 229.0886 C8H13N4O4+ 1 229.0931 -19.6 + 330.0634 C10H13N5O6P+ 1 330.0598 10.97 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 41.0385 22.1 1 + 57.0712 80.3 4 + 69.0348 1560.3 94 + 80.9724 358.3 21 + 84.0794 254.4 15 + 85.0295 139.1 8 + 88.0714 58.5 3 + 89.0668 45.1 2 + 94.0379 39.4 2 + 98.9846 1663.5 100 + 101.0075 17 1 + 104.1066 51 3 + 105.0699 106.1 6 + 109.0476 84.2 5 + 119.0339 538 32 + 136.0618 16530.2 999 + 137.0628 276.8 16 + 143.0336 19.6 1 + 148.9954 103.6 6 + 149.0549 18 1 + 164.9496 19 1 + 176.0534 37 2 + 194.9998 155.8 9 + 202.0758 282.7 17 + 229.0886 17.8 1 + 330.0634 1522.8 92 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100306_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100306_F638.txt new file mode 100644 index 00000000000..c800e2c39b4 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100306_F638.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100306_F638 +RECORD_TITLE: NORMETANEPHRINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.15 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1003 +CH$NAME: NORMETANEPHRINE +CH$NAME: 4-(2-amino-1-hydroxyethyl)-2-methoxyphenol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C9H13NO3 +CH$EXACT_MASS: 183.0895 +CH$SMILES: COC1=CC(=CC=C1O)C(O)CN +CH$IUPAC: InChI=1S/C9H13NO3/c1-13-9-4-6(8(12)5-10)2-3-7(9)11/h2-4,8,11-12H,5,10H2,1H3 +CH$LINK: CAS 97-31-4 +CH$LINK: CHEBI 89951 +CH$LINK: PUBCHEM CID:1237 +CH$LINK: INCHIKEY YNYAYWLBAHXHLL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1200 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.323 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 166.0858 +MS$FOCUSED_ION: PRECURSOR_M/Z 184.0968 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 105858 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0159-0900000000-a38586ffb9c7c08b36e5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.9841 C2O3+ 1 71.9842 -0.64 + 77.0384 C6H5+ 1 77.0386 -2.85 + 85.0664 C5H9O+ 1 85.0648 19.1 + 95.0482 C6H7O+ 1 95.0491 -9.81 + 105.0523 C4H9O3+ 1 105.0546 -22.46 + 106.0638 C4H10O3+ 2 106.0624 12.55 + 116.0485 C8H6N+ 2 116.0495 -8.06 + 117.0547 C5H9O3+ 2 117.0546 0.88 + 121.0631 C8H9O+ 1 121.0648 -13.83 + 124.0414 C6H6NO2+ 1 124.0393 17.05 + 124.0982 C4H14NO3+ 1 124.0968 11.21 + 134.0574 C8H8NO+ 1 134.06 -19.61 + 137.0564 C8H9O2+ 1 137.0597 -24.31 + 149.0578 C9H9O2+ 1 149.0597 -13.05 + 151.0618 C8H9NO2+ 1 151.0628 -6.77 + 156.077 C8H12O3+ 1 156.0781 -6.84 + 166.0837 C9H12NO2+ 1 166.0863 -15.16 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 71.9841 6.2 1 + 77.0384 401.7 116 + 85.0664 5.1 1 + 95.0482 279.1 80 + 105.0523 98.1 28 + 106.0638 1662.3 482 + 116.0485 99.5 28 + 117.0547 167.8 48 + 121.0631 1677.5 486 + 124.0414 48.1 13 + 124.0982 8.2 2 + 134.0574 1957.6 568 + 137.0564 40.2 11 + 149.0578 1675.3 486 + 151.0618 414.6 120 + 156.077 35.2 10 + 166.0837 3442.8 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100333_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100333_9EE2.txt new file mode 100644 index 00000000000..aed2cc29278 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100333_9EE2.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100333_9EE2 +RECORD_TITLE: D-Glucose 6-phophate sodium salt; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+Na]+ +DATE: 2021.12.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1003 +CH$NAME: D-Glucose 6-phophate sodium salt +CH$NAME: Glucose 6-phosphate +CH$NAME: [(2R,3S,4S,5R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C6H13O9P +CH$EXACT_MASS: 260.0297 +CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)O)O)O)OP(=O)(O)O +CH$IUPAC: InChI=1S/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5-,6?/m1/s1 +CH$LINK: CAS 56-73-5 +CH$LINK: CHEBI 4170 +CH$LINK: KEGG C00092 +CH$LINK: PUBCHEM CID:5958 +CH$LINK: INCHIKEY NBSCHQHZLSJFNQ-GASJEMHNSA-N +CH$LINK: CHEMSPIDER 5743 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-997 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.425 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 283.0189 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30848 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-001i-0190000000-5fe19c793c4742287ffc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 64.978 H2O2P+ 1 64.9787 -11.27 + 73.0047 C4H2Na+ 1 73.0049 -1.83 + 84.0929 C6H12+ 2 84.0934 -5.41 + 110.9585 C2HNaO2P+ 1 110.9606 -19.62 + 120.9638 H3NaO4P+ 1 120.9661 -19.24 + 167.019 C4H7O7+ 2 167.0186 2.3 + 169.0512 C6H10NaO4+ 1 169.0471 23.96 + 172.0457 C4H13O5P+ 1 172.0495 -22 + 203.0575 C6H12NaO6+ 1 203.0526 23.96 + 204.9665 C5HO9+ 1 204.9615 24.29 + 208.9808 C3H7NaO7P+ 2 208.9822 -6.4 + 215.0398 C5H11O9+ 2 215.0398 0.22 + 246.9928 C6H9NaO7P+ 1 246.9978 -20.45 + 249.9843 C5H8NaO8P+ 1 249.9849 -2.6 + 265.003 C6H11NaO8P+ 1 265.0084 -20.44 + 283.0148 C6H13NaO9P+ 1 283.0189 -14.76 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 64.978 3.1 1 + 73.0047 5 2 + 84.0929 10.2 5 + 110.9585 6.2 3 + 120.9638 236.6 128 + 167.019 39.7 21 + 169.0512 12.4 6 + 172.0457 17.3 9 + 203.0575 32.3 17 + 204.9665 67.8 36 + 208.9808 10 5 + 215.0398 26 14 + 246.9928 533.1 289 + 249.9843 18 9 + 265.003 121.1 65 + 283.0148 1842.9 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100401_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100401_EF88.txt new file mode 100644 index 00000000000..3a61428e27a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100401_EF88.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100401_EF88 +RECORD_TITLE: L-Proline standard; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1004 +CH$NAME: L-Proline standard +CH$NAME: Proline +CH$NAME: (2S)-pyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H9NO2 +CH$EXACT_MASS: 115.0633 +CH$SMILES: C1C[C@H](NC1)C(=O)O +CH$IUPAC: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 +CH$LINK: CAS 147-85-3 +CH$LINK: CHEBI 60039 +CH$LINK: KEGG C00148 +CH$LINK: PUBCHEM CID:145742 +CH$LINK: INCHIKEY ONIBWKKTOPOVIA-BYPYZUCNSA-N +CH$LINK: CHEMSPIDER 128566 +CH$LINK: COMPTOX DTXSID5044021 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-997 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.187 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 116.0709 +MS$FOCUSED_ION: PRECURSOR_M/Z 116.0706 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2151714 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00di-9000000000-b0dbe01e534e70e6af4f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0392 C3H5+ 1 41.0386 15.42 + 43.055 C3H7+ 1 43.0542 17.22 + 53.0384 C4H5+ 1 53.0386 -3.27 + 68.0487 C4H6N+ 1 68.0495 -10.76 + 70.0649 C4H8N+ 1 70.0651 -3.53 + 116.0685 C5H10NO2+ 1 116.0706 -18.54 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 41.0392 1427.7 5 + 43.055 9842.9 36 + 53.0384 529.2 1 + 68.0487 4813.3 17 + 70.0649 272324.5 999 + 116.0685 2789.7 10 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100401_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100401_F638.txt new file mode 100644 index 00000000000..ffb215bb8cf --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100401_F638.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100401_F638 +RECORD_TITLE: L-Tryptophan; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.04 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1004 +CH$NAME: L-Tryptophan +CH$NAME: Tryptophan +CH$NAME: (2S)-2-amino-3-(1H-indol-3-yl)propanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C11H12N2O2 +CH$EXACT_MASS: 204.08988 +CH$SMILES: C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1 +CH$LINK: CAS 73-22-3 +CH$LINK: CHEBI 16828 +CH$LINK: KEGG C00078 +CH$LINK: PUBCHEM CID:6305 +CH$LINK: INCHIKEY QIVBCDIJIAJPQS-VIFPVBQESA-N +CH$LINK: CHEMSPIDER 6066 +CH$LINK: COMPTOX DTXSID5021419 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-994 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.219 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 205.0972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 570237 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000j-0900000000-411786abb571373e5e4c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.022 C4H3+ 1 51.0229 -17.93 + 74.0252 C2H4NO2+ 1 74.0237 20.37 + 77.0343 CH5N2O2+ 1 77.0346 -2.75 + 89.0386 C7H5+ 1 89.0386 0.7 + 91.0531 C7H7+ 1 91.0542 -12.47 + 103.0548 C8H7+ 1 103.0542 5.08 + 115.0543 C9H7+ 1 115.0542 1.01 + 116.0624 C9H8+ 1 116.0621 3.2 + 117.0642 C4H9N2O2+ 1 117.0659 -13.71 + 118.0656 C8H8N+ 1 118.0651 4.38 + 127.0535 C10H7+ 1 127.0542 -6.07 + 130.0629 C9H8N+ 1 130.0651 -17.47 + 132.0805 C9H10N+ 1 132.0808 -2.12 + 142.0641 C10H8N+ 1 142.0651 -7.22 + 143.0729 C10H9N+ 1 143.073 -0.33 + 144.0814 C10H10N+ 1 144.0808 4.54 + 146.0606 C9H8NO+ 1 146.06 3.75 + 149.0263 C11H3N+ 1 149.026 1.84 + 149.1088 C9H13N2+ 1 149.1073 9.97 + 159.0905 C10H11N2+ 1 159.0917 -7.32 + 160.0771 C10H10NO+ 1 160.0757 8.82 + 170.0583 C11H8NO+ 1 170.06 -10.48 + 171.0655 C11H9NO+ 1 171.0679 -13.95 + 188.0715 C11H10NO2+ 1 188.0706 4.74 + 205.0963 C11H13N2O2+ 1 205.0972 -4.34 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 51.022 63.2 2 + 74.0252 325.3 10 + 77.0343 41 1 + 89.0386 127.2 4 + 91.0531 601.5 19 + 103.0548 32.1 1 + 115.0543 814.9 27 + 116.0624 155.2 5 + 117.0642 621.1 20 + 118.0656 8053.4 267 + 127.0535 78.1 2 + 130.0629 1104.2 36 + 132.0805 2169.9 72 + 142.0641 991.7 32 + 143.0729 785.4 26 + 144.0814 4987.2 165 + 146.0606 21877.3 726 + 149.0263 378.9 12 + 149.1088 64 2 + 159.0905 2255.4 74 + 160.0771 212.4 7 + 170.0583 2116.8 70 + 171.0655 127.6 4 + 188.0715 30068.8 999 + 205.0963 993.5 33 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100401_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100401_FB57.txt new file mode 100644 index 00000000000..2e5a9196576 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100401_FB57.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100401_FB57 +RECORD_TITLE: L-Proline standard; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1004 +CH$NAME: L-Proline standard +CH$NAME: Proline +CH$NAME: (2S)-pyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H9NO2 +CH$EXACT_MASS: 115.0633 +CH$SMILES: C1C[C@H](NC1)C(=O)O +CH$IUPAC: InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1 +CH$LINK: CAS 147-85-3 +CH$LINK: CHEBI 60039 +CH$LINK: KEGG C00148 +CH$LINK: PUBCHEM CID:145742 +CH$LINK: INCHIKEY ONIBWKKTOPOVIA-BYPYZUCNSA-N +CH$LINK: CHEMSPIDER 128566 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-996 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.222 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 116.0705 +MS$FOCUSED_ION: PRECURSOR_M/Z 116.0706 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 522263 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00di-9000000000-b7fc3097f3eb4a5d7fb1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0393 C3H5+ 1 41.0386 18.29 + 42.0347 C2H4N+ 1 42.0338 21.39 + 43.0548 C3H7+ 1 43.0542 13.34 + 44.0494 C2H6N+ 1 44.0495 -1.6 + 47.0121 CH3O2+ 1 47.0128 -14.36 + 51.0231 C4H3+ 1 51.0229 3.69 + 53.0386 C4H5+ 1 53.0386 -0.06 + 68.0502 C4H6N+ 1 68.0495 10.31 + 70.0661 C4H8N+ 1 70.0651 13.37 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 41.0393 3667 70 + 42.0347 1619.7 31 + 43.0548 8940.2 172 + 44.0494 636.2 12 + 47.0121 70.2 1 + 51.0231 234.5 4 + 53.0386 1296.4 25 + 68.0502 4656.8 89 + 70.0661 51795.8 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100402_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100402_EF88.txt new file mode 100644 index 00000000000..d98b2c1722c --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100402_EF88.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100402_EF88 +RECORD_TITLE: LAUROYLCARNITINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.10 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1004 +CH$NAME: LAUROYLCARNITINE +CH$NAME: (3R)-3-dodecanoyloxy-4-(trimethylazaniumyl)butanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C19H37NO4 +CH$EXACT_MASS: 343.2723 +CH$SMILES: CCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C +CH$IUPAC: InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/t17-/m1/s1 +CH$LINK: CAS 7023-03-2 +CH$LINK: CHEBI 77086 +CH$LINK: PUBCHEM CID:168381 +CH$LINK: INCHIKEY FUJLYHJROOYKRA-QGZVFWFLSA-N +CH$LINK: CHEMSPIDER 147288 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-993 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.567 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 344.2795 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 761828 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-9001000000-00dce6ab98c4cf1f8ed7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0544 C3H7+ 1 43.0542 3.61 + 55.0549 C4H7+ 1 55.0542 13.1 + 57.0338 C3H5O+ 1 57.0335 6.17 + 60.082 C3H10N+ 1 60.0808 19.77 + 71.0856 C5H11+ 1 71.0855 1.5 + 81.0684 C6H9+ 1 81.0699 -18.71 + 83.0851 C6H11+ 1 83.0855 -4.6 + 85.029 C4H5O2+ 1 85.0284 7.42 + 86.0356 C4H6O2+ 1 86.0362 -7.12 + 86.1312 C3H18O2+ 1 86.1301 12.84 + 95.0875 C7H11+ 1 95.0855 20.57 + 97.1013 C7H13+ 1 97.1012 1.03 + 103.0741 C5H11O2+ 1 103.0754 -11.79 + 109.0985 C8H13+ 1 109.1012 -24.12 + 129.0813 C6H11NO2+ 1 129.0784 22.25 + 144.1032 C7H14NO2+ 1 144.1019 8.8 + 165.1646 C12H21+ 1 165.1638 5.05 + 183.1739 C12H23O+ 1 183.1743 -2.52 + 201.1844 C12H25O2+ 1 201.1849 -2.67 + 270.1318 C17H18O3+ 1 270.125 24.9 + 285.2074 C19H27NO+ 2 285.2087 -4.62 + 344.2819 C19H38NO4+ 1 344.2795 6.92 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 43.0544 418.7 5 + 55.0549 390.4 5 + 57.0338 778.5 10 + 60.082 5639.9 75 + 71.0856 741.5 9 + 81.0684 347.2 4 + 83.0851 411.7 5 + 85.029 75041.7 999 + 86.0356 212 2 + 86.1312 102.2 1 + 95.0875 1284.7 17 + 97.1013 225.2 2 + 103.0741 150.3 2 + 109.0985 723.4 9 + 129.0813 131.1 1 + 144.1032 1454.9 19 + 165.1646 92 1 + 183.1739 2620.7 34 + 201.1844 283 3 + 270.1318 137.1 1 + 285.2074 2766 36 + 344.2819 10668.5 142 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100402_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100402_F638.txt new file mode 100644 index 00000000000..45b6fb1bdb6 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100402_F638.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100402_F638 +RECORD_TITLE: Kynurenate; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1004 +CH$NAME: Kynurenate +CH$NAME: Kynurenic acid +CH$NAME: 4-oxo-1H-quinoline-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H7NO3 +CH$EXACT_MASS: 189.0426 +CH$SMILES: OC(=O)C1=CC(=O)C2=CC=CC=C2N1 +CH$IUPAC: InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) +CH$LINK: CAS 492-27-3 +CH$LINK: CHEBI 18344 +CH$LINK: KEGG C01717 +CH$LINK: PUBCHEM CID:3845 +CH$LINK: INCHIKEY HCZHHEIFKROPDY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3712 +CH$LINK: COMPTOX DTXSID8075417 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.253 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 190.0499 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 160804 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-0900000000-b7074fd5bd6f4a101ddf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 89.0384 C7H5+ 1 89.0386 -1.69 + 108.0219 C6H4O2+ 1 108.0206 11.88 + 109.0065 C9H+ 1 109.0073 -6.77 + 116.0482 C8H6N+ 2 116.0495 -10.7 + 144.0432 C9H6NO+ 1 144.0444 -8.55 + 172.0372 C10H6NO2+ 1 172.0393 -12.52 + 173.0481 C10H7NO2+ 1 173.0471 5.41 + 190.0494 C10H8NO3+ 1 190.0499 -2.39 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 89.0384 598 41 + 108.0219 21.2 1 + 109.0065 133.4 9 + 116.0482 930.6 65 + 144.0432 14258.7 999 + 172.0372 2624.2 183 + 173.0481 80 5 + 190.0494 2819.2 197 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100402_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100402_FB57.txt new file mode 100644 index 00000000000..c6d618b98ac --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100402_FB57.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100402_FB57 +RECORD_TITLE: LAUROYLCARNITINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1004 +CH$NAME: LAUROYLCARNITINE +CH$NAME: (3R)-3-dodecanoyloxy-4-(trimethylazaniumyl)butanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C19H37NO4 +CH$EXACT_MASS: 343.2723 +CH$SMILES: CCCCCCCCCCCC(=O)O[C@H](CC([O-])=O)C[N+](C)(C)C +CH$IUPAC: InChI=1S/C19H37NO4/c1-5-6-7-8-9-10-11-12-13-14-19(23)24-17(15-18(21)22)16-20(2,3)4/h17H,5-16H2,1-4H3/t17-/m1/s1 +CH$LINK: CAS 7023-03-2 +CH$LINK: CHEBI 77086 +CH$LINK: PUBCHEM CID:168381 +CH$LINK: INCHIKEY FUJLYHJROOYKRA-QGZVFWFLSA-N +CH$LINK: CHEMSPIDER 147288 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-997 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.561 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 344.2795 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 539893 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-9000000000-bfb2152ce7b1709514c1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0313 C3H4+ 1 40.0308 14.3 + 53.0373 C4H5+ 1 53.0386 -24 + 55.0532 C4H7+ 1 55.0542 -18.24 + 57.0691 C4H9+ 1 57.0699 -13.14 + 58.0665 C3H8N+ 1 58.0651 23.43 + 67.0551 C5H7+ 1 67.0542 13.57 + 69.0692 C5H9+ 1 69.0699 -9.97 + 79.0523 C6H7+ 1 79.0542 -24.24 + 81.0711 C6H9+ 1 81.0699 14.63 + 85.0305 C4H5O2+ 1 85.0284 24.17 + 95.0873 C7H11+ 1 95.0855 18.52 + 109.0997 C8H13+ 1 109.1012 -13.86 + 121.0518 C7H7NO+ 2 121.0522 -3.83 + 129.0795 C6H11NO2+ 1 129.0784 8.5 + 144.103 C7H14NO2+ 1 144.1019 7.27 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 40.0313 72.1 1 + 53.0373 104 1 + 55.0532 431.4 7 + 57.0691 2772.2 50 + 58.0665 468.6 8 + 67.0551 740.9 13 + 69.0692 342.2 6 + 79.0523 75.1 1 + 81.0711 535.1 9 + 85.0305 54991.2 999 + 95.0873 593.8 10 + 109.0997 131.1 2 + 121.0518 67.6 1 + 129.0795 68.6 1 + 144.103 1670.3 30 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100403_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100403_EF88.txt new file mode 100644 index 00000000000..de1c42c21ba --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100403_EF88.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100403_EF88 +RECORD_TITLE: L-Valine; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.01 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1004 +CH$NAME: L-Valine +CH$NAME: Valine +CH$NAME: (2S)-2-amino-3-methylbutanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H11NO2 +CH$EXACT_MASS: 117.0790 +CH$SMILES: CC(C)[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 +CH$LINK: CAS 72-18-4 +CH$LINK: CHEBI 16414 +CH$LINK: KEGG D00039 +CH$LINK: PUBCHEM CID:6287 +CH$LINK: INCHIKEY KZSNJWFQEVHDMF-BYPYZUCNSA-N +CH$LINK: CHEMSPIDER 6050 +CH$LINK: COMPTOX DTXSID40883233 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-990 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.561 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 118.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 52222 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a4i-9000000000-abeb6e94a6d9c8bdc1da +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.9939 C3O+ 1 51.9944 -8.29 + 55.0531 C4H7+ 1 55.0542 -19.58 + 58.0643 C3H8N+ 1 58.0651 -14.7 + 59.072 C3H9N+ 1 59.073 -16.1 + 60.0936 C4H12+ 1 60.0934 3.93 + 72.0792 C4H10N+ 1 72.0808 -21.26 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 51.9939 28 6 + 55.0531 676.7 163 + 58.0643 4131.9 999 + 59.072 751.5 181 + 60.0936 19 4 + 72.0792 249.4 60 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100403_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100403_F638.txt new file mode 100644 index 00000000000..21e374b071d --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100403_F638.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100403_F638 +RECORD_TITLE: L-Valine; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.01 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1004 +CH$NAME: L-Valine +CH$NAME: Valine +CH$NAME: (2S)-2-amino-3-methylbutanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H11NO2 +CH$EXACT_MASS: 117.0790 +CH$SMILES: CC(C)[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 +CH$LINK: CAS 72-18-4 +CH$LINK: CHEBI 16414 +CH$LINK: KEGG D00039 +CH$LINK: PUBCHEM CID:6287 +CH$LINK: INCHIKEY KZSNJWFQEVHDMF-BYPYZUCNSA-N +CH$LINK: CHEMSPIDER 6050 +CH$LINK: COMPTOX DTXSID40883233 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 51-989 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.564 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 118.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 60282 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0aor-9400000000-71ec1f39b7ceb04ce67d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0542 C4H7+ 1 55.0542 -0.36 + 57.0575 C3H7N+ 1 57.0573 3.46 + 58.0656 C3H8N+ 1 58.0651 8.54 + 59.0726 C3H9N+ 1 59.073 -5.21 + 72.0798 C4H10N+ 1 72.0808 -13.36 + 118.0842 C5H12NO2+ 1 118.0863 -17.14 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 55.0542 453 164 + 57.0575 90.8 33 + 58.0656 1266.5 460 + 59.0726 1950.4 709 + 72.0798 1336.2 486 + 118.0842 2745.4 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100404_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100404_F638.txt new file mode 100644 index 00000000000..19945ce4613 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100404_F638.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100404_F638 +RECORD_TITLE: Thymine; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.15 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1004 +CH$NAME: Thymine +CH$NAME: 5-methyl-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H6N2O2 +CH$EXACT_MASS: 126.0429 +CH$SMILES: CC1=CNC(=O)NC1=O +CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) +CH$LINK: CAS 65-71-4 +CH$LINK: CHEBI 17821 +CH$LINK: KEGG C00178 +CH$LINK: PUBCHEM CID:1135 +CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1103 +CH$LINK: COMPTOX DTXSID4052342 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.250 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 922.0098 +MS$FOCUSED_ION: PRECURSOR_M/Z 127.0502 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 54812 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-01t9-1900000000-001bc504a060a3495896 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0543 C3H7+ 1 43.0542 0.82 + 56.0498 C3H6N+ 1 56.0495 5.71 + 57.0335 C3H5O+ 1 57.0335 0.64 + 84.0437 C4H6NO+ 1 84.0444 -8.18 + 109.0383 C5H5N2O+ 1 109.0396 -12.13 + 110.0216 C5H4NO2+ 1 110.0237 -18.93 + 112.0392 C5H6NO2+ 1 112.0393 -0.78 + 127.0483 C5H7N2O2+ 1 127.0502 -15.01 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 43.0543 103.5 44 + 56.0498 408 176 + 57.0335 35.1 15 + 84.0437 363.5 156 + 109.0383 452.6 195 + 110.0216 1642.2 709 + 112.0392 7.6 3 + 127.0483 2313.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100404_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100404_FB57.txt new file mode 100644 index 00000000000..4de9c92f5da --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100404_FB57.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100404_FB57 +RECORD_TITLE: Thymine; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.15 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1004 +CH$NAME: Thymine +CH$NAME: 5-methyl-1H-pyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H6N2O2 +CH$EXACT_MASS: 126.0429 +CH$SMILES: CC1=CNC(=O)NC1=O +CH$IUPAC: InChI=1S/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9) +CH$LINK: CAS 65-71-4 +CH$LINK: CHEBI 17821 +CH$LINK: KEGG C00178 +CH$LINK: PUBCHEM CID:1135 +CH$LINK: INCHIKEY RWQNBRDOKXIBIV-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1103 +CH$LINK: COMPTOX DTXSID4052342 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-1000 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.220 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 922.0098 +MS$FOCUSED_ION: PRECURSOR_M/Z 127.0502 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10366 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0zfr-9000000000-42a252aef2031a3a4a30 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0337 C3H4N+ 1 54.0338 -2.66 + 56.0498 C3H6N+ 1 56.0495 5.4 + 122.0131 C5H2N2O2+ 1 122.0111 16.28 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 54.0337 135.6 999 + 56.0498 72.4 533 + 122.0131 12.1 89 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100405_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100405_FB57.txt new file mode 100644 index 00000000000..98715f074b5 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100405_FB57.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100405_FB57 +RECORD_TITLE: Kynurenate; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1004 +CH$NAME: Kynurenate +CH$NAME: Kynurenic acid +CH$NAME: 4-oxo-1H-quinoline-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H7NO3 +CH$EXACT_MASS: 189.0426 +CH$SMILES: OC(=O)C1=CC(=O)C2=CC=CC=C2N1 +CH$IUPAC: InChI=1S/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14) +CH$LINK: CAS 492-27-3 +CH$LINK: CHEBI 18344 +CH$LINK: KEGG C01717 +CH$LINK: PUBCHEM CID:3845 +CH$LINK: INCHIKEY HCZHHEIFKROPDY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 3712 +CH$LINK: COMPTOX DTXSID8075417 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-993 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.254 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 190.0499 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 74095 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00kr-9400000000-5453887194c0ed0e1b42 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0222 C5H3+ 1 63.0229 -10.92 + 65.0375 C5H5+ 1 65.0386 -16.66 + 68.0134 C3H2NO+ 1 68.0131 4.6 + 89.0366 C7H5+ 1 89.0386 -22 + 100.0157 C4H4O3+ 2 100.0155 1.88 + 116.0454 C5H8O3+ 1 116.0468 -11.96 + 118.9976 C6HNO2+ 1 119.0002 -21.58 + 142.0683 C10H8N+ 1 142.0651 22.59 + 173.0089 C9H3NO3+ 1 173.0107 -10.72 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 63.0222 653.5 148 + 65.0375 362.9 82 + 68.0134 75 17 + 89.0366 4399.5 999 + 100.0157 178.2 40 + 116.0454 2412.6 547 + 118.9976 38.1 8 + 142.0683 19.9 4 + 173.0089 33.3 7 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100434_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100434_9EE2.txt new file mode 100644 index 00000000000..abe96bf3232 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100434_9EE2.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100434_9EE2 +RECORD_TITLE: Guanine; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+Na]+ +DATE: 2021.12.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1004 +CH$NAME: Guanine +CH$NAME: CID 764 +CH$NAME: 2-amino-3,7-dihydropurin-6-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H5N5O +CH$EXACT_MASS: 151.0494 +CH$SMILES: C1=NC2=C(N1)C(=O)NC(=N2)N +CH$IUPAC: InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) +CH$LINK: CAS 73-40-5 +CH$LINK: CHEBI 16235 +CH$LINK: KEGG C00242 +CH$LINK: PUBCHEM CID:764 +CH$LINK: INCHIKEY UYTPUPDQBNUYGX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 744 +CH$LINK: COMPTOX DTXSID9052476 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-995 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.222 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 174.0386 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32380 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00di-0900000000-face0e2c49ad0efef57a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 174.0345 C5H5N5NaO+ 1 174.0386 -23.81 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 174.0345 3656.3 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100501_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100501_EF88.txt new file mode 100644 index 00000000000..fe38dad7277 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100501_EF88.txt @@ -0,0 +1,139 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100501_EF88 +RECORD_TITLE: ADENOSINEDIPHOSPHATERIBOSE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1005 +CH$NAME: ADENOSINEDIPHOSPHATERIBOSE +CH$NAME: Adenosine diphosphate ribose +CH$NAME: [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4,5-trihydroxyoxolan-2-yl)methyl hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C15H23N5O14P2 +CH$EXACT_MASS: 559.0717 +CH$SMILES: NC1=C2N=CN(C3OC(COP(O)(=O)OP(O)(=O)OCC4OC(O)C(O)C4O)C(O)C3O)C2=NC=N1 +CH$IUPAC: InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18) +CH$LINK: CAS 21236-52-2 +CH$LINK: PUBCHEM CID:192 +CH$LINK: INCHIKEY SRNWOUGRCWSEMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 187 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-994 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.286 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 560.079 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 70375 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-0902000000-6b3627796483c44d8407 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0474 CH5N3+ 1 59.0478 -7.31 + 65.0167 CH6OP+ 1 65.0151 24.53 + 69.0339 H8NOP+ 2 69.0338 2 + 73.0533 C3H7NO+ 1 73.0522 15.3 + 87.1458 H17N5+ 1 87.1478 -22.92 + 94.0381 CH6N2O3+ 3 94.0373 8.87 + 97.0255 H5N2O4+ 2 97.0244 11.42 + 105.0431 C3H7NO3+ 4 105.042 10.09 + 105.0774 C2H9N4O+ 4 105.0771 2.56 + 115.0734 C4H9N3O+ 5 115.074 -5.76 + 119.0373 C3H8N2OP+ 5 119.0369 3.64 + 136.0599 C4H10NO4+ 7 136.0604 -3.8 + 137.0639 C5H15P2+ 3 137.0644 -2.96 + 137.122 C3H23OP2+ 5 137.1219 1.19 + 137.9588 CHNO5P+ 2 137.9587 0.51 + 138.1184 C2H22NOP2+ 6 138.1171 9.15 + 138.1993 C6H24N3+ 1 138.1965 20.14 + 173.0014 C3H5N5P2+ 11 173.0015 -0.66 + 175.9454 C7NOP2+ 3 175.945 2.48 + 179.986 C3H6N2O3P2+ 13 179.9848 6.46 + 180.1617 C11H20N2+ 5 180.1621 -2.36 + 190.0619 CH14N5O2P2+ 13 190.0617 0.99 + 190.1314 C4H21N3O3P+ 14 190.1315 -0.31 + 202.9212 CO10P+ 2 202.9224 -5.94 + 232.0786 C6H16O9+ 21 232.0789 -1.37 + 250.0889 C6H18O10+ 24 250.0894 -2.04 + 251.0791 C8H16N2O5P+ 26 251.0791 0.01 + 269.0842 C11H17N3OP2+ 27 269.0841 0.34 + 285.1528 C9H23N3O7+ 8 285.1531 -0.98 + 306.0922 C5H23O12P+ 30 306.0922 -0.04 + 327.8809 N3O14P2+ 2 327.885 -12.56 + 327.9428 C13H2N2O5P2+ 20 327.9433 -1.79 + 345.8684 C5O14P2+ 1 345.8758 -21.2 + 348.0648 C8H16N2O13+ 31 348.0647 0.27 + 349.0826 C11H19N4O5P2+ 29 349.0825 0.26 + 349.1303 C15H20N5O3P+ 12 349.1298 1.44 + 350.0523 C9H20O10P2+ 30 350.0526 -0.95 + 352.0487 C13H14N4O4P2+ 30 352.0485 0.55 + 428.0315 C13H10N5O12+ 20 428.032 -1.31 + 430.0053 C10H14N3O12P2+ 17 430.0047 1.32 + 461.9642 C15H6N5O9P2+ 10 461.9635 1.37 + 462.004 C13H11N4O13P+ 10 462.0055 -3.2 + 487.964 C13H8N5O12P2+ 4 487.9639 0.12 + 524.0377 C15H18N4O13P2+ 1 524.034 6.97 + 542.0574 C15H22N5O13P2+ 2 542.0684 -20.24 + 560.075 C15H24N5O14P2+ 1 560.079 -6.98 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 59.0474 39.8 7 + 65.0167 13.7 2 + 69.0339 10.2 2 + 73.0533 5 1 + 87.1458 19 3 + 94.0381 62.8 12 + 97.0255 433.6 86 + 105.0431 21.1 4 + 105.0774 7 1 + 115.0734 155.4 30 + 119.0373 40 7 + 136.0599 5014.9 999 + 137.0639 84.5 16 + 137.122 24.1 4 + 137.9588 22.2 4 + 138.1184 5.5 1 + 138.1993 34.8 6 + 173.0014 14.3 2 + 175.9454 31 6 + 179.986 8.4 1 + 180.1617 6.1 1 + 190.0619 50.1 9 + 190.1314 8 1 + 202.9212 13.3 2 + 232.0786 104 20 + 250.0889 282.2 56 + 251.0791 23.2 4 + 269.0842 17.5 3 + 285.1528 9 1 + 306.0922 10.2 2 + 327.8809 34 6 + 327.9428 10 1 + 345.8684 27.2 5 + 348.0648 1398.1 278 + 349.0826 21 4 + 349.1303 30.4 6 + 350.0523 8.2 1 + 352.0487 7.8 1 + 428.0315 499.2 99 + 430.0053 12.1 2 + 461.9642 11 2 + 462.004 5 1 + 487.964 27.4 5 + 524.0377 77.3 15 + 542.0574 52 10 + 560.075 101.3 20 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100501_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100501_F638.txt new file mode 100644 index 00000000000..f8710e46b27 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100501_F638.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100501_F638 +RECORD_TITLE: Quinidine anhydrous; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.04 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1005 +CH$NAME: Quinidine anhydrous +CH$NAME: 6`-Methoxycinchonan-9-ol +CH$NAME: (5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl)-(6-methoxyquinolin-4-yl)methanol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C20H24N2O2 +CH$EXACT_MASS: 324.18378 +CH$SMILES: COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O +CH$IUPAC: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3 +CH$LINK: CAS 56-54-2 +CH$LINK: CHEBI 94416 +CH$LINK: PUBCHEM CID:1065 +CH$LINK: INCHIKEY LOUPRKONTZGTKE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1036 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-997 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.256 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 325.1956 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.1911 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15161228 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-004i-0009000000-b3016a28b2b63bd3a74d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0493 C2H6N+ 1 44.0495 -3.63 + 55.0532 C4H7+ 1 55.0542 -18.06 + 67.0531 C5H7+ 1 67.0542 -17.01 + 79.053 C6H7+ 1 79.0542 -15.97 + 80.0482 C5H6N+ 1 80.0495 -15.82 + 81.0682 C6H9+ 1 81.0699 -20.75 + 107.082 C3H11N2O2+ 1 107.0815 5.06 + 110.0944 C7H12N+ 1 110.0964 -18.29 + 122.0938 C8H12N+ 1 122.0964 -21.6 + 134.0942 C9H12N+ 1 134.0964 -16.38 + 138.1244 C9H16N+ 1 138.1277 -24.32 + 160.0719 C10H10NO+ 1 160.0757 -23.54 + 172.0715 C11H10NO+ 1 172.0757 -24.3 + 174.0877 C11H12NO+ 1 174.0913 -20.96 + 196.0717 C13H10NO+ 1 196.0757 -20.21 + 198.0869 C13H12NO+ 1 198.0913 -22.19 + 199.0863 C12H11N2O+ 1 199.0866 -1.43 + 210.0864 C14H12NO+ 1 210.0913 -23.6 + 213.1029 C13H13N2O+ 1 213.1022 3.29 + 224.0996 C14H12N2O+ 1 224.0944 23.36 + 226.1174 C15H16NO+ 1 226.1226 -23.06 + 227.1128 C14H15N2O+ 1 227.1179 -22.27 + 251.1138 C16H15N2O+ 1 251.1179 -16.15 + 252.1267 C16H16N2O+ 1 252.1257 3.75 + 253.1288 C16H17N2O+ 1 253.1335 -18.7 + 264.1328 C18H18NO+ 1 264.1383 -20.75 + 265.1272 C18H17O2+ 2 265.1223 18.32 + 266.1456 C17H18N2O+ 1 266.1414 15.73 + 278.1481 C19H20NO+ 2 278.1539 -21.09 + 279.1442 C18H19N2O+ 2 279.1492 -18.05 + 282.1432 C18H20NO2+ 2 282.1489 -20.11 + 297.1882 C20H25O2+ 1 297.1849 11.1 + 307.1742 C20H23N2O+ 1 307.1805 -20.5 + 325.1854 C20H25N2O2+ 1 325.1911 -17.42 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 44.0493 2178.3 1 + 55.0532 1899.8 1 + 67.0531 2314.1 1 + 79.053 4760 3 + 80.0482 1465.6 1 + 81.0682 9979.8 7 + 107.082 1420.5 1 + 110.0944 8519.4 6 + 122.0938 1948.3 1 + 134.0942 2268.1 1 + 138.1244 1709.4 1 + 160.0719 17175.5 12 + 172.0715 8828.8 6 + 174.0877 3220.7 2 + 196.0717 2203.7 1 + 198.0869 11947.4 8 + 199.0863 1996.4 1 + 210.0864 2289.7 1 + 213.1029 1537.3 1 + 224.0996 1450.1 1 + 226.1174 2402.1 1 + 227.1128 1738.7 1 + 251.1138 2986.9 2 + 252.1267 2526.5 1 + 253.1288 15695.5 11 + 264.1328 8892.4 6 + 265.1272 1759.4 1 + 266.1456 2097.2 1 + 278.1481 2944.8 2 + 279.1442 8306.9 5 + 282.1432 1759.5 1 + 297.1882 1436 1 + 307.1742 50279.5 35 + 325.1854 1416058.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100502_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100502_EF88.txt new file mode 100644 index 00000000000..03fae52b792 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100502_EF88.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100502_EF88 +RECORD_TITLE: Dopamine HCl; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1005 +CH$NAME: Dopamine HCl +CH$NAME: Dopamine +CH$NAME: 4-(2-aminoethyl)benzene-1,2-diol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C8H11NO2 +CH$EXACT_MASS: 153.0790 +CH$SMILES: C1=CC(=C(C=C1CCN)O)O +CH$IUPAC: InChI=1S/C8H11NO2/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,5,10-11H,3-4,9H2 +CH$LINK: CAS 51-61-6 +CH$LINK: CHEBI 18243 +CH$LINK: KEGG C03758 +CH$LINK: PUBCHEM CID:681 +CH$LINK: INCHIKEY VYFYYTLLBUKUHU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 661 +CH$LINK: COMPTOX DTXSID6022420 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.256 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 154.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 100386 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-9200000000-076f005f74b426c71324 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.9948 C3O+ 1 51.9944 8.11 + 65.0379 C5H5+ 1 65.0386 -10.12 + 66.0471 C5H6+ 1 66.0464 10.09 + 91.0529 C7H7+ 1 91.0542 -14.16 + 94.0884 C3H12NO2+ 1 94.0863 23.03 + 107.0385 C6H5NO+ 1 107.0366 18.29 + 119.0481 C8H7O+ 1 119.0491 -8.9 + 137.0568 C8H9O2+ 1 137.0597 -21.35 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 51.9948 19.1 2 + 65.0379 2046.7 275 + 66.0471 132.1 17 + 91.0529 7426.5 999 + 94.0884 12.1 1 + 107.0385 16.2 2 + 119.0481 1457.1 196 + 137.0568 1248 167 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100502_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100502_F638.txt new file mode 100644 index 00000000000..33bb73ab073 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100502_F638.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100502_F638 +RECORD_TITLE: Melatonine; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1005 +CH$NAME: Melatonine +CH$NAME: Melatonin +CH$NAME: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C13H16N2O2 +CH$EXACT_MASS: 232.1212 +CH$SMILES: CC(=O)NCCC1=CNC2=C1C=C(C=C2)OC +CH$IUPAC: InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16) +CH$LINK: CAS 73-31-4 +CH$LINK: CHEBI 16796 +CH$LINK: KEGG C01598 +CH$LINK: PUBCHEM CID:896 +CH$LINK: INCHIKEY DRLFMBDRBRZALE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 872 +CH$LINK: COMPTOX DTXSID1022421 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-995 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 375.1985 +MS$FOCUSED_ION: PRECURSOR_M/Z 233.1285 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5159758 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00di-0900000000-3082e9f5a8430e32a62e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0171 C2H3O+ 1 43.0178 -17.67 + 77.039 C6H5+ 1 77.0386 5.03 + 86.0593 C4H8NO+ 1 86.06 -8.82 + 91.0533 C7H7+ 1 91.0542 -10.42 + 105.0553 C7H7N+ 1 105.0573 -19.36 + 115.0518 C4H7N2O2+ 2 115.0502 13.85 + 117.0679 C9H9+ 2 117.0699 -17.03 + 130.0632 C9H8N+ 1 130.0651 -14.78 + 131.0704 C9H9N+ 1 131.073 -19.14 + 142.0635 C10H8N+ 1 142.0651 -11.21 + 143.0708 C10H9N+ 1 143.073 -14.98 + 144.0781 C10H10N+ 1 144.0808 -18.69 + 146.0929 C10H12N+ 1 146.0964 -24.06 + 148.0728 C9H10NO+ 1 148.0757 -19.43 + 158.058 C10H8NO+ 1 158.06 -13.13 + 159.0655 C10H9NO+ 1 159.0679 -14.86 + 162.0885 C10H12NO+ 1 162.0913 -17.45 + 174.0891 C11H12NO+ 1 174.0913 -13.02 + 188.1051 C12H14NO+ 1 188.107 -10.28 + 191.1158 C11H15N2O+ 1 191.1179 -10.75 + 198.0877 C13H12NO+ 1 198.0913 -18.16 + 204.0979 C12H14NO2+ 1 204.1019 -19.68 + 216.0991 C13H14NO2+ 1 216.1019 -13.13 + 233.1257 C13H17N2O2+ 1 233.1285 -11.89 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 43.0171 778.5 1 + 77.039 1056.9 2 + 86.0593 2679.8 5 + 91.0533 636.9 1 + 105.0553 580.1 1 + 115.0518 2465 4 + 117.0679 2142 4 + 130.0632 7635 15 + 131.0704 12158.6 24 + 142.0635 3986.3 7 + 143.0708 14779.1 29 + 144.0781 4687.3 9 + 146.0929 899.5 1 + 148.0728 1070.4 2 + 158.058 1222.2 2 + 159.0655 44226.9 88 + 162.0885 1777.2 3 + 174.0891 501422.8 999 + 188.1051 995.5 1 + 191.1158 1694 3 + 198.0877 1904.5 3 + 204.0979 732.9 1 + 216.0991 23599.8 47 + 233.1257 24998.7 49 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100502_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100502_FB57.txt new file mode 100644 index 00000000000..80a841efb24 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100502_FB57.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100502_FB57 +RECORD_TITLE: CYSTINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1005 +CH$NAME: CYSTINE +CH$NAME: L-cystine +CH$NAME: (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C6H12N2O4S2 +CH$EXACT_MASS: 240.0238 +CH$SMILES: N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O +CH$IUPAC: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 +CH$LINK: CAS 56-89-3 +CH$LINK: CHEBI 35491 +CH$LINK: KEGG D03636 +CH$LINK: PUBCHEM CID:67678 +CH$LINK: INCHIKEY LEVWYRKDKASIDU-IMJSIDKUSA-N +CH$LINK: CHEMSPIDER 60997 +CH$LINK: COMPTOX DTXSID2046418 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-974 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.253 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.0311 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 44928 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00di-9000000000-822fc0bbc9c732f41814 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 46.0296 CH4NO+ 1 46.0287 19.31 + 47.9906 H2NS+ 1 47.9902 6.95 + 54.0311 H6O3+ 1 54.0311 -0.64 + 55.0191 C3H3O+ 1 55.0178 23.32 + 57.9886 C2H2S+ 1 57.9872 24.92 + 71.0177 H7O2S+ 1 71.0161 21.48 + 73.0277 C3H5O2+ 1 73.0284 -9.38 + 74.0177 C3H6S+ 1 74.0185 -10.55 + 76.023 C2H6NS+ 1 76.0215 19.51 + 78.9671 CH3S2+ 1 78.9671 0.04 + 84.0807 C5H10N+ 1 84.0808 -1.41 + 86.9905 C3H3OS+ 1 86.9899 6.53 + 88.0435 H10NO2S+ 1 88.0427 9.25 + 90.966 C2H3S2+ 1 90.9671 -11.96 + 92.0212 CH4N2O3+ 1 92.0216 -4.53 + 100.0489 H8N2O4+ 1 100.0479 10.67 + 102.9838 C3H3O2S+ 1 102.9848 -10.18 + 103.0325 C3H7N2S+ 1 103.0324 0.07 + 105.0045 H9O2S2+ 2 105.0038 6.25 + 105.9773 C2H4NS2+ 1 105.978 -6.13 + 112.0837 C2H12N2O3+ 1 112.0842 -5.08 + 116.9904 H7NO2S2+ 3 116.9913 -7.44 + 120.0156 H10NO2S2+ 2 120.0147 7.06 + 178.9598 C3H3N2O3S2+ 1 178.958 10.09 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 46.0296 373.6 181 + 47.9906 595 288 + 54.0311 31 15 + 55.0191 252.9 122 + 57.9886 93.5 45 + 71.0177 43 20 + 73.0277 264.3 128 + 74.0177 2061.1 999 + 76.023 174.8 84 + 78.9671 122.3 59 + 84.0807 41.8 20 + 86.9905 23.2 11 + 88.0435 5.1 2 + 90.966 51.2 24 + 92.0212 92.1 44 + 100.0489 16.2 7 + 102.9838 46.5 22 + 103.0325 11 5 + 105.0045 9 4 + 105.9773 120.1 58 + 112.0837 56.1 27 + 116.9904 13.1 6 + 120.0156 59 28 + 178.9598 26.4 12 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100503_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100503_EF88.txt new file mode 100644 index 00000000000..2620372fceb --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100503_EF88.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100503_EF88 +RECORD_TITLE: NORVALINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1005 +CH$NAME: NORVALINE +CH$NAME: D-Norvaline +CH$NAME: (2R)-2-aminopentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H11NO2 +CH$EXACT_MASS: 117.0790 +CH$SMILES: CCC[C@@H](N)C(O)=O +CH$IUPAC: InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 +CH$LINK: CAS 760-78-1 +CH$LINK: CHEBI 28804 +CH$LINK: KEGG C01799 +CH$LINK: PUBCHEM CID:439575 +CH$LINK: INCHIKEY SNDPXSYFESPGGJ-SCSAIBSYSA-N +CH$LINK: CHEMSPIDER 388660 +CH$LINK: COMPTOX DTXSID40942157 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.561 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 118.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 61720 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a4i-9000000000-07f450af4a9c9dd0a25f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0393 C3H5+ 1 41.0386 17.86 + 42.0343 C2H4N+ 1 42.0338 10.7 + 58.0662 C3H8N+ 1 58.0651 19.24 + 59.0743 C3H9N+ 1 59.073 22.3 + 72.0804 C4H10N+ 1 72.0808 -5.18 + 118.0861 C5H12NO2+ 1 118.0863 -1.03 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 41.0393 97.1 19 + 42.0343 260.1 51 + 58.0662 5048 999 + 59.0743 1573 311 + 72.0804 293.6 58 + 118.0861 513.4 101 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100503_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100503_F638.txt new file mode 100644 index 00000000000..c5770d08516 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100503_F638.txt @@ -0,0 +1,100 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100503_F638 +RECORD_TITLE: CYSTINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1005 +CH$NAME: CYSTINE +CH$NAME: L-cystine +CH$NAME: (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C6H12N2O4S2 +CH$EXACT_MASS: 240.0238 +CH$SMILES: N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O +CH$IUPAC: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 +CH$LINK: CAS 56-89-3 +CH$LINK: CHEBI 35491 +CH$LINK: KEGG D03636 +CH$LINK: PUBCHEM CID:67678 +CH$LINK: INCHIKEY LEVWYRKDKASIDU-IMJSIDKUSA-N +CH$LINK: CHEMSPIDER 60997 +CH$LINK: COMPTOX DTXSID2046418 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-966 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.217 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.0311 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 244404 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0fk9-2920000000-a7fb05791bf68d8d4c84 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0339 C2H4N+ 1 42.0338 0.78 + 55.018 C3H3O+ 1 55.0178 3.32 + 74.0243 C2H4NO2+ 1 74.0237 8.86 + 88.0395 C3H6NO2+ 2 88.0393 2.22 + 89.0456 CH13S2+ 2 89.0453 3.05 + 96.0783 C3H12O3+ 1 96.0781 2.32 + 105.0006 C3H5O2S+ 1 105.0005 0.77 + 105.9772 C2H4NS2+ 2 105.978 -7.03 + 120.0137 H10NO2S2+ 3 120.0147 -8.69 + 122.028 C3H8NO2S+ 2 122.027 7.69 + 123.0295 C4H11S2+ 2 123.0297 -1.18 + 136.9693 C6HO2S+ 2 136.9692 0.97 + 137.0362 C6H5N2O2+ 2 137.0346 12.16 + 148.0494 C4H8N2O4+ 2 148.0479 10.72 + 151.9855 C5N2O4+ 3 151.9853 1.71 + 153.9996 C3H8NO2S2+ 2 153.9991 3.29 + 163.9842 C4H6NO2S2+ 2 163.9834 4.9 + 170.9946 C6H5NO3S+ 1 170.9985 -22.85 + 171.036 C4H13NO2S2+ 2 171.0382 -12.8 + 178.0019 C4H6N2O4S+ 2 178.0043 -13.19 + 181.9936 C4H8NO3S2+ 1 181.994 -2.01 + 195.0274 C5H11N2O2S2+ 1 195.0256 9.22 + 205.9902 C6H8NO3S2+ 1 205.994 -18.35 + 224.005 C6H10NO4S2+ 1 224.0046 1.96 + 241.0357 C6H13N2O4S2+ 1 241.0311 18.91 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 42.0339 99.4 12 + 55.018 101.2 12 + 74.0243 5779.7 705 + 88.0395 150.9 18 + 89.0456 101.3 12 + 96.0783 182 22 + 105.0006 273.7 33 + 105.9772 88 10 + 120.0137 6498.5 793 + 122.028 3428.4 418 + 123.0295 19.2 2 + 136.9693 95.1 11 + 137.0362 106.1 12 + 148.0494 23.1 2 + 151.9855 8181.7 999 + 153.9996 792.8 96 + 163.9842 100.7 12 + 170.9946 29 3 + 171.036 14.2 1 + 178.0019 447.6 54 + 181.9936 94.3 11 + 195.0274 1007.3 122 + 205.9902 73.3 8 + 224.005 180 21 + 241.0357 5073.5 619 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100503_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100503_FB57.txt new file mode 100644 index 00000000000..766976989f6 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100503_FB57.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100503_FB57 +RECORD_TITLE: NORVALINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1005 +CH$NAME: NORVALINE +CH$NAME: D-Norvaline +CH$NAME: (2R)-2-aminopentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H11NO2 +CH$EXACT_MASS: 117.0790 +CH$SMILES: CCC[C@@H](N)C(O)=O +CH$IUPAC: InChI=1S/C5H11NO2/c1-2-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1 +CH$LINK: CAS 760-78-1 +CH$LINK: CHEBI 28804 +CH$LINK: KEGG C01799 +CH$LINK: PUBCHEM CID:439575 +CH$LINK: INCHIKEY SNDPXSYFESPGGJ-SCSAIBSYSA-N +CH$LINK: CHEMSPIDER 388660 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.565 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 118.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37027 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a4i-9000000000-c9c565743f94674c0ea4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0186 C2H2N+ 1 40.0182 10.41 + 43.0417 C2H5N+ 1 43.0417 0.56 + 55.0545 C4H7+ 1 55.0542 4.22 + 58.0659 C3H8N+ 1 58.0651 14.14 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 40.0186 32.5 10 + 43.0417 344.4 112 + 55.0545 59.1 19 + 58.0659 3068.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100504_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100504_EF88.txt new file mode 100644 index 00000000000..ba3c6b8fee0 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100504_EF88.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100504_EF88 +RECORD_TITLE: CYSTINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1005 +CH$NAME: CYSTINE +CH$NAME: L-cystine +CH$NAME: (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C6H12N2O4S2 +CH$EXACT_MASS: 240.0238 +CH$SMILES: N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O +CH$IUPAC: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 +CH$LINK: CAS 56-89-3 +CH$LINK: CHEBI 35491 +CH$LINK: KEGG D03636 +CH$LINK: PUBCHEM CID:67678 +CH$LINK: INCHIKEY LEVWYRKDKASIDU-IMJSIDKUSA-N +CH$LINK: CHEMSPIDER 60997 +CH$LINK: COMPTOX DTXSID2046418 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-990 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 241.0311 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 110325 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00di-9800000000-df83ed3d74c6dfe073dc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 46.0287 CH4NO+ 1 46.0287 -0.1 + 47.9851 O3+ 1 47.9842 18.38 + 56.0469 H8O3+ 1 56.0468 2.24 + 70.0298 C3H4NO+ 1 70.0287 15.64 + 74.0193 C3H6S+ 1 74.0185 11.39 + 75.0467 H11O2S+ 1 75.0474 -9.76 + 75.1043 C4H13N+ 1 75.1043 0.05 + 76.0227 C2H6NS+ 1 76.0215 15.54 + 86.9885 C3H3OS+ 1 86.9899 -16 + 88.0386 C3H6NO2+ 2 88.0393 -7.59 + 89.0276 H9O3S+ 3 89.0267 10.03 + 92.0131 C5H2NO+ 1 92.0131 0.13 + 104.9967 C6HO2+ 1 104.9971 -3.93 + 108.0898 C3H12N2O2+ 1 108.0893 4.63 + 113.965 C3NO2S+ 2 113.9644 5.33 + 120.0092 C6H2NO2+ 3 120.008 9.57 + 122.0242 C6H4NO2+ 3 122.0237 4.33 + 124.0703 C4H12O4+ 1 124.073 -22.15 + 124.9809 C4HN2OS+ 3 124.9804 3.53 + 128.0635 C2H12N2O2S+ 1 128.0614 16.18 + 138.0141 C4H10OS2+ 1 138.0168 -19 + 151.9799 C6H2NO2S+ 2 151.9801 -1.34 + 156.0133 C3H10NO2S2+ 3 156.0147 -8.95 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 46.0287 138.2 24 + 47.9851 36.1 6 + 56.0469 55 9 + 70.0298 69.3 12 + 74.0193 5568.4 999 + 75.0467 12.1 2 + 75.1043 10.3 1 + 76.0227 197.2 35 + 86.9885 274.3 49 + 88.0386 99.1 17 + 89.0276 31.3 5 + 92.0131 53.1 9 + 104.9967 162 29 + 108.0898 62.3 11 + 113.965 42 7 + 120.0092 3613.7 648 + 122.0242 1417.9 254 + 124.0703 14.2 2 + 124.9809 6 1 + 128.0635 17.1 3 + 138.0141 41.1 7 + 151.9799 819.3 146 + 156.0133 21.1 3 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100504_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100504_FB57.txt new file mode 100644 index 00000000000..b5afc6e4bb5 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100504_FB57.txt @@ -0,0 +1,119 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100504_FB57 +RECORD_TITLE: ADENOSINEDIPHOSPHATERIBOSE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1005 +CH$NAME: ADENOSINEDIPHOSPHATERIBOSE +CH$NAME: Adenosine diphosphate ribose +CH$NAME: [[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (3,4,5-trihydroxyoxolan-2-yl)methyl hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C15H23N5O14P2 +CH$EXACT_MASS: 559.0717 +CH$SMILES: NC1=C2N=CN(C3OC(COP(O)(=O)OP(O)(=O)OCC4OC(O)C(O)C4O)C(O)C3O)C2=NC=N1 +CH$IUPAC: InChI=1S/C15H23N5O14P2/c16-12-7-13(18-3-17-12)20(4-19-7)14-10(23)8(21)5(32-14)1-30-35(26,27)34-36(28,29)31-2-6-9(22)11(24)15(25)33-6/h3-6,8-11,14-15,21-25H,1-2H2,(H,26,27)(H,28,29)(H2,16,17,18) +CH$LINK: CAS 21236-52-2 +CH$LINK: PUBCHEM CID:192 +CH$LINK: INCHIKEY SRNWOUGRCWSEMX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 187 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-992 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.285 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 560.079 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 52326 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-0900000000-1069f2b34ee148a0ff22 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 97.0298 CH8NO2P+ 2 97.0287 11.58 + 110.0584 C4H6N4+ 6 110.0587 -2.28 + 114.154 C5H23P+ 1 114.1532 6.88 + 119.0348 C5H3N4+ 7 119.0352 -3.35 + 120.0413 C4H8O4+ 5 120.0417 -3.6 + 135.01 C10HN+ 7 135.0104 -2.75 + 136.0643 C5H13O2P+ 5 136.0648 -3.2 + 137.1262 C2H19NO5+ 5 137.1258 3.42 + 138.1025 C7H12N3+ 8 138.1026 -0.61 + 139.0076 C3H9O2P2+ 6 139.0072 2.88 + 147.0413 C2H12O5P+ 9 147.0417 -2.71 + 180.9606 C7H3O2P2+ 6 180.9603 2.02 + 188.1176 C2H24NO4P2+ 14 188.1175 0.5 + 202.0831 C9H14O5+ 16 202.0836 -2.43 + 204.0747 C3H15N3O5P+ 16 204.0744 1.79 + 204.1122 C6H21O5P+ 15 204.1121 0.5 + 214.0783 C9H16N2P2+ 17 214.0783 0.01 + 214.9282 C6HO5P2+ 2 214.9294 -5.39 + 215.0615 C7H13N4P2+ 19 215.061 2.24 + 226.0203 C6H4N5O5+ 21 226.0207 -1.71 + 234.1382 CH22N4O9+ 14 234.1381 0.26 + 242.1748 C13H24NO3+ 3 242.1751 -1.26 + 247.148 C15H22NP+ 11 247.1484 -1.59 + 260.9741 CH4N5O9P+ 22 260.9741 -0.18 + 263.1476 C10H21N3O5+ 12 263.1476 0.1 + 305.8751 C3O13P2+ 1 305.8809 -18.94 + 312.0234 C3H14N4O9P2+ 32 312.0231 1.24 + 317.0167 C14H7NO8+ 32 317.0166 0.35 + 331.975 C13H6N2O5P2+ 29 331.9746 1.1 + 348.0666 C2H24NO14P2+ 29 348.0667 -0.28 + 394.1554 C13H24N5O9+ 2 394.1569 -3.56 + 452.0467 C10H20N3O13P2+ 11 452.0466 0.22 + 464.0968 C11H24N5O11P2+ 7 464.0942 5.64 + 466.9474 C14H4N4O13P+ 8 466.9507 -7.04 + 479.0261 C15H17N2O12P2+ 8 479.0251 1.98 + 479.1127 C15H21N5O13+ 3 479.113 -0.78 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 97.0298 537 110 + 110.0584 6 1 + 114.154 9.1 1 + 119.0348 201.3 41 + 120.0413 91.1 18 + 135.01 30 6 + 136.0643 4873.9 999 + 137.1262 13.5 2 + 138.1025 16.1 3 + 139.0076 6 1 + 147.0413 12.2 2 + 180.9606 23 4 + 188.1176 6.3 1 + 202.0831 24 4 + 204.0747 29 5 + 204.1122 9.1 1 + 214.0783 51 10 + 214.9282 12.5 2 + 215.0615 62.4 12 + 226.0203 12 2 + 234.1382 10.4 2 + 242.1748 7.2 1 + 247.148 11.2 2 + 260.9741 5 1 + 263.1476 30.1 6 + 305.8751 22.8 4 + 312.0234 17 3 + 317.0167 26 5 + 331.975 6 1 + 348.0666 59.2 12 + 394.1554 27.8 5 + 452.0467 15 3 + 464.0968 27.8 5 + 466.9474 9 1 + 479.0261 38.1 7 + 479.1127 10 2 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100534_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100534_9EE2.txt new file mode 100644 index 00000000000..02baaaf91df --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100534_9EE2.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100534_9EE2 +RECORD_TITLE: CYSTINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+Na]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1005 +CH$NAME: CYSTINE +CH$NAME: L-cystine +CH$NAME: (2R)-2-amino-3-[[(2R)-2-amino-2-carboxyethyl]disulfanyl]propanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C6H12N2O4S2 +CH$EXACT_MASS: 240.0238 +CH$SMILES: N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O +CH$IUPAC: InChI=1S/C6H12N2O4S2/c7-3(5(9)10)1-13-14-2-4(8)6(11)12/h3-4H,1-2,7-8H2,(H,9,10)(H,11,12)/t3-,4-/m0/s1 +CH$LINK: CAS 56-89-3 +CH$LINK: CHEBI 35491 +CH$LINK: KEGG D03636 +CH$LINK: PUBCHEM CID:67678 +CH$LINK: INCHIKEY LEVWYRKDKASIDU-IMJSIDKUSA-N +CH$LINK: CHEMSPIDER 60997 +CH$LINK: COMPTOX DTXSID2046418 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-993 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.321 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 263.0131 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26750 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00di-9500000000-4e55cda409d433412077 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 72.0489 H10NOS+ 1 72.0478 15.67 + 73.0653 C4H9O+ 1 73.0648 6.31 + 98.0039 CH6O3S+ 2 98.0032 7.13 + 98.0362 C5H6O2+ 1 98.0362 -0.4 + 110.9751 CH3O4S+ 2 110.9747 3.97 + 113.043 C6H9S+ 2 113.0419 9.05 + 126.9709 C4HNO2S+ 1 126.9723 -10.67 + 140.0136 C3H8O4S+ 3 140.0138 -0.99 + 141.9909 C6H6S2+ 1 141.9905 2.86 + 144.0035 CH8N2O2S2+ 2 144.0022 9.27 + 151.9615 C6H2NS2+ 2 151.9623 -5.17 + 160.9379 C4HO3S2+ 1 160.9362 11.02 + 171.9508 C5H2NO2S2+ 1 171.9521 -7.55 + 173.9541 C4H2N2O2S2+ 1 173.9552 -6.6 + 176.9267 C4HO4S2+ 1 176.9311 -24.64 + 217.9867 C6H6N2O3S2+ 1 217.9814 24.18 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 72.0489 3 3 + 73.0653 912.7 999 + 98.0039 9.1 9 + 98.0362 14.2 15 + 110.9751 67.1 73 + 113.043 50 54 + 126.9709 26.2 28 + 140.0136 26.3 28 + 141.9909 167.1 182 + 144.0035 82.9 90 + 151.9615 2.1 2 + 160.9379 5.2 5 + 171.9508 2.1 2 + 173.9541 96.2 105 + 176.9267 5.4 5 + 217.9867 62.2 68 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100536_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100536_9EE2.txt new file mode 100644 index 00000000000..8392f26f98e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100536_9EE2.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100536_9EE2 +RECORD_TITLE: Inosine; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+Na]+ +DATE: 2021.12.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1005 +CH$NAME: Inosine +CH$NAME: CID 6021 +CH$NAME: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H12N4O5 +CH$EXACT_MASS: 268.0808 +CH$SMILES: C1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O +CH$IUPAC: InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 +CH$LINK: CAS 58-63-9 +CH$LINK: CHEBI 17596 +CH$LINK: KEGG D00054 +CH$LINK: PUBCHEM CID:6021 +CH$LINK: INCHIKEY UGQMRVRMYYASKQ-KQYNXXCUSA-N +CH$LINK: CHEMSPIDER 5799 +CH$LINK: COMPTOX DTXSID2045993 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-998 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 137.0455 +MS$FOCUSED_ION: PRECURSOR_M/Z 291.07 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 413426 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a4i-0920000000-6a0cb2c750d2da7d456d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0688 C4H9+ 2 57.0699 -18.53 + 85.027 C2H3N3O+ 3 85.0271 -1.15 + 113.0595 C6H9O2+ 3 113.0597 -1.42 + 159.0311 C9H5NO2+ 6 159.0315 -2.45 + 160.0349 C4H6N3O4+ 7 160.0353 -2.43 + 291.0763 C10H12N4NaO5+ 1 291.07 21.57 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 57.0688 76.1 1 + 85.027 62.2 1 + 113.0595 64.7 1 + 159.0311 44346.5 999 + 160.0349 250.4 5 + 291.0763 11322.5 255 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100601_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100601_EF88.txt new file mode 100644 index 00000000000..89702b706ac --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100601_EF88.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100601_EF88 +RECORD_TITLE: ADENOSINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1006 +CH$NAME: ADENOSINE +CH$NAME: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H13N5O4 +CH$EXACT_MASS: 267.0968 +CH$SMILES: NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +CH$LINK: CAS 58-61-7 +CH$LINK: CHEBI 16335 +CH$LINK: KEGG C00212 +CH$LINK: PUBCHEM CID:60961 +CH$LINK: INCHIKEY OIRDTQYFTABQOQ-KQYNXXCUSA-N +CH$LINK: CHEMSPIDER 54923 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-1000 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.185 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.104 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1885183 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-0900000000-05ceff0586dc4ce1ed16 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0185 C2H3O+ 1 43.0178 15.63 + 45.0345 C2H5O+ 1 45.0335 23.46 + 55.019 C3H3O+ 1 55.0178 20.36 + 57.0335 C3H5O+ 2 57.0335 0.71 + 59.0473 CH5N3+ 1 59.0478 -7.67 + 61.0288 C2H5O2+ 1 61.0284 5.92 + 65.0124 C3HN2+ 1 65.0134 -15.12 + 67.0271 H5NO3+ 1 67.0264 10.2 + 69.0339 C4H5O+ 1 69.0335 6.41 + 71.0137 C3H3O2+ 1 71.0128 13.05 + 73.0279 C3H5O2+ 2 73.0284 -6.57 + 85.0284 C4H5O2+ 2 85.0284 0.16 + 87.0424 C2H5N3O+ 2 87.0427 -3.82 + 92.0218 CH4N2O3+ 1 92.0216 1.66 + 94.0395 C4H4N3+ 3 94.04 -4.52 + 97.0287 C5H5O2+ 2 97.0284 3.16 + 103.0368 C2H5N3O2+ 2 103.0376 -8.42 + 109.0476 CH7N3O3+ 2 109.0482 -5.79 + 115.0386 C5H7O3+ 2 115.039 -3.63 + 119.0343 C4H7O4+ 4 119.0339 3.08 + 133.0465 C3H7N3O3+ 2 133.0482 -12.65 + 136.0615 C5H6N5+ 4 136.0618 -1.98 + 178.0658 C10H10O3+ 2 178.0624 18.71 + 268.1016 C10H14N5O4+ 1 268.104 -9.18 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 43.0185 1363.9 6 + 45.0345 553.4 2 + 55.019 3275.5 15 + 57.0335 6120.7 28 + 59.0473 505.8 2 + 61.0288 566.6 2 + 65.0124 321.7 1 + 67.0271 366.2 1 + 69.0339 961 4 + 71.0137 1359.1 6 + 73.0279 2024.8 9 + 85.0284 3611.8 16 + 87.0424 625.9 2 + 92.0218 279.1 1 + 94.0395 756.8 3 + 97.0287 590.1 2 + 103.0368 425.1 1 + 109.0476 316.8 1 + 115.0386 987.6 4 + 119.0343 4975.6 22 + 133.0465 1101.1 5 + 136.0615 217773.5 999 + 178.0658 236.6 1 + 268.1016 2278.8 10 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100601_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100601_F638.txt new file mode 100644 index 00000000000..2b246b8acd4 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100601_F638.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100601_F638 +RECORD_TITLE: PALMITOYLCARNITINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.10 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1006 +CH$NAME: PALMITOYLCARNITINE +CH$NAME: L-Palmitoylcarnitine +CH$NAME: (3R)-3-hexadecanoyloxy-4-(trimethylazaniumyl)butanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C23H45NO4 +CH$EXACT_MASS: 399.3349 +CH$SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C +CH$IUPAC: InChI=1S/C23H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23(27)28-21(19-22(25)26)20-24(2,3)4/h21H,5-20H2,1-4H3/t21-/m1/s1 +CH$LINK: CAS 1935-18-8 +CH$LINK: CHEBI 17490 +CH$LINK: KEGG C02990 +CH$LINK: LIPIDMAPS LMFA07070004 +CH$LINK: PUBCHEM CID:11953816 +CH$LINK: INCHIKEY XOMRRQXKHMYMOC-OAQYLSRUSA-N +CH$LINK: CHEMSPIDER 10128117 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-998 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 400.3431 +MS$FOCUSED_ION: PRECURSOR_M/Z 400.3421 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7589334 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udr-7000900000-64d837e9cbcedcb83a48 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0552 C3H7+ 1 43.0542 23.55 + 57.0343 C3H5O+ 1 57.0335 15.05 + 57.0701 C4H9+ 1 57.0699 3.22 + 58.0653 C3H8N+ 1 58.0651 2.87 + 60.0817 C3H10N+ 1 60.0808 14.62 + 67.0547 C5H7+ 1 67.0542 7.03 + 69.069 C5H9+ 1 69.0699 -12.86 + 71.0857 C5H11+ 1 71.0855 2.25 + 81.0697 C6H9+ 1 81.0699 -1.92 + 83.0859 C6H11+ 1 83.0855 4.7 + 85.0288 C4H5O2+ 1 85.0284 4.89 + 95.0864 C7H11+ 1 95.0855 8.78 + 97.1005 C7H13+ 1 97.1012 -6.52 + 109.101 C8H13+ 1 109.1012 -1.76 + 111.1169 C8H15+ 1 111.1168 0.52 + 123.1168 C9H15+ 1 123.1168 0.04 + 137.1311 C10H17+ 1 137.1325 -10.33 + 144.1019 C7H14NO2+ 1 144.1019 -0.31 + 221.2261 C16H29+ 1 221.2264 -1.16 + 239.2359 C16H31O+ 1 239.2369 -4.24 + 257.2476 C16H33O2+ 1 257.2475 0.53 + 341.268 C20H37O4+ 2 341.2686 -1.99 + 342.2709 C20H38O4+ 3 342.2765 -16.22 + 400.3427 C23H46NO4+ 1 400.3421 1.45 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 43.0552 1049.2 2 + 57.0343 3293.3 6 + 57.0701 5546.1 11 + 58.0653 562.2 1 + 60.0817 40214.9 85 + 67.0547 853.7 1 + 69.069 1016.8 2 + 71.0857 4225.6 8 + 81.0697 2915.5 6 + 83.0859 3155.7 6 + 85.0288 317981.9 675 + 95.0864 2675.7 5 + 97.1005 936.3 1 + 109.101 2594.1 5 + 111.1169 816.1 1 + 123.1168 2009.7 4 + 137.1311 602.7 1 + 144.1019 8848.1 18 + 221.2261 850.1 1 + 239.2359 11570.8 24 + 257.2476 2466.2 5 + 341.268 36415.5 77 + 342.2709 1259 2 + 400.3427 470370.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100601_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100601_FB57.txt new file mode 100644 index 00000000000..6434ddeea94 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100601_FB57.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100601_FB57 +RECORD_TITLE: ADENOSINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1006 +CH$NAME: ADENOSINE +CH$NAME: (2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H13N5O4 +CH$EXACT_MASS: 267.0968 +CH$SMILES: NC1=NC=NC2=C1N=CN2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O +CH$IUPAC: InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 +CH$LINK: CAS 58-61-7 +CH$LINK: CHEBI 16335 +CH$LINK: KEGG C00212 +CH$LINK: PUBCHEM CID:60961 +CH$LINK: INCHIKEY OIRDTQYFTABQOQ-KQYNXXCUSA-N +CH$LINK: CHEMSPIDER 54923 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-994 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 268.1045 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.104 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1708406 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-1900000000-8bcb8f74087c27b4d3a3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0184 C2H2N+ 1 40.0182 5.81 + 45.0342 C2H5O+ 1 45.0335 14.89 + 49.029 CH5O2+ 1 49.0284 12.99 + 53.0385 C4H5+ 1 53.0386 -0.56 + 57.0343 C3H5O+ 1 57.0335 14 + 59.0492 C3H7O+ 2 59.0491 1.16 + 61.0281 C2H5O2+ 2 61.0284 -5.1 + 65.0134 C3HN2+ 1 65.0134 -0.94 + 67.0293 C3H3N2+ 1 67.0291 3.78 + 69.0331 C4H5O+ 2 69.0335 -5.39 + 71.0126 C3H3O2+ 2 71.0128 -2.57 + 73.0284 C3H5O2+ 2 73.0284 0.09 + 77.0142 C4HN2+ 1 77.0134 10.47 + 82.0403 C3H4N3+ 2 82.04 3.84 + 85.0281 C4H5O2+ 2 85.0284 -3.36 + 92.0243 C4H2N3+ 2 92.0243 -0.58 + 94.0389 C4H4N3+ 2 94.04 -11.01 + 97.0273 C3H3N3O+ 2 97.0271 2.46 + 109.0504 C4H5N4+ 4 109.0509 -3.98 + 110.054 CH8N3O3+ 1 110.056 -18.01 + 119.0344 C4H7O4+ 4 119.0339 4.6 + 120.0422 C4H8O4+ 4 120.0417 3.84 + 136.0611 C4H10NO4+ 4 136.0604 4.53 + 137.0662 C2H9N4O3+ 3 137.0669 -5.28 + 148.0598 C5H10NO4+ 4 148.0604 -4.24 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 40.0184 382.9 2 + 45.0342 4472.5 33 + 49.029 228.5 1 + 53.0385 165.6 1 + 57.0343 9186.2 69 + 59.0492 267 2 + 61.0281 1312.4 9 + 65.0134 2129.9 16 + 67.0293 2062.6 15 + 69.0331 2945.7 22 + 71.0126 2936 22 + 73.0284 1542.2 11 + 77.0142 274.5 2 + 82.0403 1055.1 7 + 85.0281 1693.9 12 + 92.0243 3671.6 27 + 94.0389 4973.3 37 + 97.0273 200 1 + 109.0504 3885.2 29 + 110.054 137 1 + 119.0344 47672 358 + 120.0422 361.3 2 + 136.0611 132934.4 999 + 137.0662 644.7 4 + 148.0598 814.1 6 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100602_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100602_EF88.txt new file mode 100644 index 00000000000..aebad1df494 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100602_EF88.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100602_EF88 +RECORD_TITLE: D-ORNITHINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1006 +CH$NAME: D-ORNITHINE +CH$NAME: (2R)-2,5-diaminopentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H12N2O2 +CH$EXACT_MASS: 132.0899 +CH$SMILES: NCCC[C@@H](N)C(O)=O +CH$IUPAC: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 +CH$LINK: CAS 348-66-3 +CH$LINK: CHEBI 16176 +CH$LINK: KEGG C00515 +CH$LINK: PUBCHEM CID:71082 +CH$LINK: INCHIKEY AHLPHDHHMVZTML-SCSAIBSYSA-N +CH$LINK: CHEMSPIDER 64236 +CH$LINK: COMPTOX DTXSID30883368 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-999 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.221 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 133.0972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 312447 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00di-9000000000-b3ec1b6efb4c26e45764 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0391 C3H5+ 1 41.0386 12.75 + 43.0548 C3H7+ 1 43.0542 13.88 + 68.0483 C4H6N+ 1 68.0495 -16.95 + 70.0656 C4H8N+ 1 70.0651 6.13 + 116.0681 C5H10NO2+ 1 116.0706 -21.23 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 41.0391 430.2 10 + 43.0548 1416.7 33 + 68.0483 318.1 7 + 70.0656 42247.4 999 + 116.0681 510.5 12 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100602_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100602_F638.txt new file mode 100644 index 00000000000..884c52e245d --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100602_F638.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100602_F638 +RECORD_TITLE: Trimethylamine N-oxide; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.04 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1006 +CH$NAME: Trimethylamine N-oxide +CH$NAME: Trimethylamine oxide +CH$NAME: N,N-dimethylmethanamine oxide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C3H9NO +CH$EXACT_MASS: 75.06841 +CH$SMILES: C[N+](C)(C)[O-] +CH$IUPAC: InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3 +CH$LINK: CAS 1184-78-7 +CH$LINK: CHEBI 15724 +CH$LINK: KEGG C01104 +CH$LINK: PUBCHEM CID:1145 +CH$LINK: INCHIKEY UYPYRKYUKCHHIB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1113 +CH$LINK: COMPTOX DTXSID8049678 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.219 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 151.1464 +MS$FOCUSED_ION: PRECURSOR_M/Z 76.0757 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7060150 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a4i-9000000000-284ff12a6d21d3af5230 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0345 C2H4N+ 1 42.0338 14.86 + 43.0422 C2H5N+ 1 43.0417 12.5 + 44.0496 C2H6N+ 1 44.0495 2.78 + 56.0503 C3H6N+ 1 56.0495 13.95 + 58.0656 C3H8N+ 1 58.0651 7.72 + 59.0735 C3H9N+ 1 59.073 9.45 + 61.0523 C2H7NO+ 1 61.0522 1.32 + 76.0761 C3H10NO+ 1 76.0757 5.35 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 42.0345 9935.1 19 + 43.0422 7897.7 15 + 44.0496 776 1 + 56.0503 2311.2 4 + 58.0656 520498.3 999 + 59.0735 247556.8 475 + 61.0523 614.7 1 + 76.0761 154734.1 296 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100602_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100602_FB57.txt new file mode 100644 index 00000000000..a2220ce2f40 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100602_FB57.txt @@ -0,0 +1,55 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100602_FB57 +RECORD_TITLE: D-ORNITHINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1006 +CH$NAME: D-ORNITHINE +CH$NAME: (2R)-2,5-diaminopentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H12N2O2 +CH$EXACT_MASS: 132.0899 +CH$SMILES: NCCC[C@@H](N)C(O)=O +CH$IUPAC: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m1/s1 +CH$LINK: CAS 348-66-3 +CH$LINK: CHEBI 16176 +CH$LINK: KEGG C00515 +CH$LINK: PUBCHEM CID:71082 +CH$LINK: INCHIKEY AHLPHDHHMVZTML-SCSAIBSYSA-N +CH$LINK: CHEMSPIDER 64236 +CH$LINK: COMPTOX DTXSID30883368 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-983 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.255 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 133.0972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 18781 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-9000000000-a76ede130efb7d364eff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0545 C3H7+ 1 43.0542 7.41 + 73.0505 C3H7NO+ 1 73.0522 -24.05 + 91.0516 C2H7N2O2+ 1 91.0502 15.78 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 43.0545 349.4 999 + 73.0505 9.1 25 + 91.0516 94.6 270 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100603_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100603_FB57.txt new file mode 100644 index 00000000000..72460dc41f2 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100603_FB57.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100603_FB57 +RECORD_TITLE: Hypoxantine; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1006 +CH$NAME: Hypoxantine +CH$NAME: CID 790 +CH$NAME: 3,7-dihydropurin-6-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H4N4O +CH$EXACT_MASS: 136.0385 +CH$SMILES: C1=NC2=C(N1)C(=O)NC=N2 +CH$IUPAC: InChI=1S/C5H4N4O/c10-5-3-4(7-1-6-3)8-2-9-5/h1-2H,(H2,6,7,8,9,10) +CH$LINK: CAS 68-94-0 +CH$LINK: CHEBI 17368 +CH$LINK: KEGG C00262 +CH$LINK: PUBCHEM CID:790 +CH$LINK: INCHIKEY FDGQSTZJBFJUBT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 768 +CH$LINK: COMPTOX DTXSID8045983 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-997 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.598 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 137.0458 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 77720 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a4i-9000000000-7b7b64a8f5bcbb0e2c65 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0176 C2H2N+ 1 40.0182 -13.93 + 55.0293 C2H3N2+ 1 55.0291 4.11 + 65.0137 C3HN2+ 1 65.0134 3.66 + 67.0295 C3H3N2+ 1 67.0291 6.96 + 68.0227 C2H2N3+ 1 68.0243 -23.4 + 77.0129 C4HN2+ 1 77.0134 -7.38 + 82.0396 C3H4N3+ 1 82.04 -4.62 + 92.024 C4H2N3+ 1 92.0243 -3.77 + 94.0378 C4H4N3+ 1 94.04 -23.38 + 110.0337 C4H4N3O+ 1 110.0349 -10.76 + 119.0345 C5H3N4+ 1 119.0352 -5.99 + 137.0424 C5H5N4O+ 1 137.0458 -24.68 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 40.0176 781.3 161 + 55.0293 4841.7 999 + 65.0137 1678.4 346 + 67.0295 454.4 93 + 68.0227 95.4 19 + 77.0129 177 36 + 82.0396 356 73 + 92.024 689.3 142 + 94.0378 216.6 44 + 110.0337 366.4 75 + 119.0345 369.3 76 + 137.0424 85 17 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100633_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100633_9EE2.txt new file mode 100644 index 00000000000..d37ba8f892a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100633_9EE2.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100633_9EE2 +RECORD_TITLE: L-Glutamine; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+Na]+ +DATE: 2021.12.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1006 +CH$NAME: L-Glutamine +CH$NAME: Glutamine +CH$NAME: (2S)-2,5-diamino-5-oxopentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H10N2O3 +CH$EXACT_MASS: 146.0691 +CH$SMILES: C(CC(=O)N)[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1 +CH$LINK: CAS 56-85-9 +CH$LINK: CHEBI 58359 +CH$LINK: KEGG C00064 +CH$LINK: PUBCHEM CID:5961 +CH$LINK: INCHIKEY ZDXPYRJPNDTMRX-VKHMYHEASA-N +CH$LINK: CHEMSPIDER 5746 +CH$LINK: COMPTOX DTXSID1023100 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-993 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.217 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 169.0584 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 50905 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udi-0900000000-9d8bc106e33e20d2e1e8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 58.0775 C4H10+ 1 58.0777 -3.36 + 89.0685 CH10N2NaO+ 1 89.0685 -0.25 + 96.0303 C2H5N2NaO+ 2 96.0294 9.53 + 124.0348 C4H7NNaO2+ 1 124.0369 -16.67 + 151.0478 C5H8N2NaO2+ 1 151.0478 -0.05 + 152.0328 C5H7NNaO3+ 1 152.0318 6.39 + 169.0603 C5H10N2NaO3+ 1 169.0584 11.45 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 58.0775 22.1 6 + 89.0685 11 3 + 96.0303 85 24 + 124.0348 11 3 + 151.0478 3449.6 999 + 152.0328 1574 455 + 169.0603 805.6 233 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100701_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100701_EF88.txt new file mode 100644 index 00000000000..3ce252ce8cf --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100701_EF88.txt @@ -0,0 +1,111 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100701_EF88 +RECORD_TITLE: ADENOSINEMONOPHOSPHATE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1007 +CH$NAME: ADENOSINEMONOPHOSPHATE +CH$NAME: Adenosine monophosphate +CH$NAME: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H14N5O7P +CH$EXACT_MASS: 347.0631 +CH$SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1 +CH$IUPAC: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 +CH$LINK: CAS 61-19-8 +CH$LINK: CHEBI 16027 +CH$LINK: KEGG C00020 +CH$LINK: PUBCHEM CID:6083 +CH$LINK: INCHIKEY UDMBCSSLTHHNCD-KQYNXXCUSA-N +CH$LINK: CHEMSPIDER 5858 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-991 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.283 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 183.074 +MS$FOCUSED_ION: PRECURSOR_M/Z 348.0704 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 98375 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-1900000000-1d66e459f2dba33a3dff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0325 C2H3N3+ 3 69.0321 5.14 + 79.0541 C6H7+ 2 79.0542 -1.45 + 86.0942 C2H14O3+ 2 86.0937 5.54 + 90.0682 H13NO2P+ 3 90.0678 4.45 + 94.0409 C6H6O+ 4 94.0413 -4.09 + 96.0188 C3H2N3O+ 4 96.0192 -4.91 + 97.0289 CH8NO2P+ 3 97.0287 1.55 + 109.0603 C2H9N2O3+ 3 109.0608 -3.85 + 116.9974 C3H4NO2P+ 4 116.9974 0.02 + 119.0313 C2H5N3O3+ 3 119.0325 -10.13 + 130.9822 C3HNO5+ 2 130.9849 -21.09 + 136.0589 C2H8N4O3+ 5 136.0591 -1.24 + 137.061 C4H12NO2P+ 4 137.06 7.46 + 137.1195 C9H15N+ 1 137.1199 -2.72 + 138.042 C6H6N2O2+ 5 138.0424 -2.57 + 139.0691 H13NO7+ 4 139.0687 2.94 + 139.9896 C5H3NO2P+ 4 139.9896 -0.11 + 142.1004 C8H14O2+ 3 142.0988 10.83 + 150.9553 CN2O5P+ 2 150.9539 8.99 + 157.087 C8H13O3+ 4 157.0859 6.83 + 160.9955 C4H3NO6+ 5 160.9955 -0.24 + 163.0671 C10H12P+ 5 163.0671 -0.27 + 166.9698 C10OP+ 2 166.9681 9.81 + 177.0784 C10H11NO2+ 7 177.0784 -0.06 + 181.0479 C7H7N3O3+ 10 181.0482 -1.58 + 190.0824 C2H15N4O4P+ 8 190.0825 -0.66 + 207.0888 C5H14N5O2P+ 6 207.088 4.01 + 208.0935 C6H14N3O5+ 4 208.0928 3.44 + 221.0273 C5H7N3O7+ 8 221.0279 -2.36 + 247.9822 C10H2NO7+ 5 247.9826 -1.44 + 250.0958 C10H12N5O3+ 2 250.0935 9.4 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 69.0325 161.9 15 + 79.0541 132 13 + 86.0942 86.8 8 + 90.0682 10.2 1 + 94.0409 68 6 + 96.0188 24.6 2 + 97.0289 1157.2 113 + 109.0603 52.4 5 + 116.9974 95.2 9 + 119.0313 60.2 5 + 130.9822 26.2 2 + 136.0589 10143 999 + 137.061 140 13 + 137.1195 34.2 3 + 138.042 30.1 2 + 139.0691 12.3 1 + 139.9896 14.2 1 + 142.1004 27 2 + 150.9553 12 1 + 157.087 15.1 1 + 160.9955 40 3 + 163.0671 217.9 21 + 166.9698 15.1 1 + 177.0784 102.7 10 + 181.0479 35.3 3 + 190.0824 44.3 4 + 207.0888 28 2 + 208.0935 31.2 3 + 221.0273 24.2 2 + 247.9822 43.1 4 + 250.0958 17.2 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100701_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100701_F638.txt new file mode 100644 index 00000000000..80320b32ad9 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100701_F638.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100701_F638 +RECORD_TITLE: HOMOCYSTEINE THIOLACTONE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1007 +CH$NAME: HOMOCYSTEINE THIOLACTONE +CH$NAME: DL-Homocysteine thiolactone +CH$NAME: 3-aminothiolan-2-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C4H7NOS +CH$EXACT_MASS: 117.0248 +CH$SMILES: NC1CCSC1=O +CH$IUPAC: InChI=1S/C4H7NOS/c5-3-1-2-7-4(3)6/h3H,1-2,5H2 +CH$LINK: CAS 10593-85-8 +CH$LINK: PUBCHEM CID:107712 +CH$LINK: INCHIKEY KIWQWJKWBHZMDT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 96881 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-999 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 118.0328 +MS$FOCUSED_ION: PRECURSOR_M/Z 118.0321 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1717101 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-052f-9100000000-d331b6e192e0a2692461 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0499 C2H6N+ 1 44.0495 8.65 + 44.9799 CHS+ 1 44.9793 12.87 + 46.9955 CH3S+ 1 46.995 9.91 + 54.0341 C3H4N+ 1 54.0338 5.19 + 56.0498 C3H6N+ 1 56.0495 5.57 + 57.0571 C3H7N+ 1 57.0573 -3.34 + 58.0656 C3H8N+ 1 58.0651 7.33 + 71.9897 C2H2NS+ 1 71.9902 -6.95 + 73.0105 C3H5S+ 1 73.0106 -2.38 + 90.0367 C3H8NS+ 1 90.0372 -5.65 + 100.0203 C4H6NS+ 1 100.0215 -12 + 101.0046 C4H5OS+ 1 101.0056 -9.2 + 118.0303 C4H8NOS+ 1 118.0321 -15.03 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 44.0499 9563.9 103 + 44.9799 7385.4 80 + 46.9955 15055.2 163 + 54.0341 918.6 9 + 56.0498 63059.5 684 + 57.0571 502.3 5 + 58.0656 1554.7 16 + 71.9897 3884.3 42 + 73.0105 9412.6 102 + 90.0367 91970.9 999 + 100.0203 16851.2 183 + 101.0046 5325.5 57 + 118.0303 10775.2 117 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100701_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100701_FB57.txt new file mode 100644 index 00000000000..f05479f9e21 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100701_FB57.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100701_FB57 +RECORD_TITLE: ADENOSINEMONOPHOSPHATE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1007 +CH$NAME: ADENOSINEMONOPHOSPHATE +CH$NAME: Adenosine monophosphate +CH$NAME: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H14N5O7P +CH$EXACT_MASS: 347.0631 +CH$SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1 +CH$IUPAC: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 +CH$LINK: CAS 61-19-8 +CH$LINK: CHEBI 16027 +CH$LINK: KEGG C00020 +CH$LINK: PUBCHEM CID:6083 +CH$LINK: INCHIKEY UDMBCSSLTHHNCD-KQYNXXCUSA-N +CH$LINK: CHEMSPIDER 5858 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-984 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.319 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 348.0704 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 37223 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-2900000000-7307f7041c1ced29b699 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0389 C3H5+ 1 41.0386 7.76 + 68.0496 C4H6N+ 2 68.0495 1.28 + 69.0335 C4H5O+ 3 69.0335 0.23 + 92.0241 C4H2N3+ 4 92.0243 -2.43 + 94.0413 C6H6O+ 4 94.0413 0.18 + 97.0292 CH8NO2P+ 3 97.0287 5.35 + 98.9942 C3HNO3+ 2 98.9951 -9.12 + 109.0493 C3H9O4+ 4 109.0495 -2.47 + 116.0396 C5H9OP+ 3 116.0386 9.13 + 116.9981 C3H4NO2P+ 3 116.9974 5.55 + 119.0346 H10NO4P+ 7 119.0342 3.61 + 121.0538 C3H10N2OP+ 4 121.0525 10.25 + 131.0228 C5HN5+ 7 131.0226 1.26 + 136.0614 C5H6N5+ 6 136.0618 -3.05 + 137.0914 C4H13N2O3+ 4 137.0921 -4.56 + 148.0544 H10N3O6+ 5 148.0564 -13.47 + 156.9412 NO7P+ 1 156.9407 3.05 + 163.0728 CH14N3O4P+ 7 163.0716 7.09 + 165.0967 CH15N3O6+ 3 165.0955 6.97 + 169.0589 H14N2O6P+ 7 169.0584 2.67 + 170.9821 C4H2N3O3P+ 5 170.9828 -4.14 + 172.9538 C4NO5P+ 1 172.9509 16.98 + 270.9717 C6H2N5O6P+ 3 270.9737 -7.45 + 321.0664 C9H14N4O7P+ 1 321.0595 21.72 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 41.0389 129.4 55 + 68.0496 52.1 22 + 69.0335 267.5 115 + 92.0241 46.7 20 + 94.0413 61.1 26 + 97.0292 311.9 134 + 98.9942 3.1 1 + 109.0493 123.9 53 + 116.0396 17.6 7 + 116.9981 106.1 45 + 119.0346 303.4 130 + 121.0538 16 6 + 131.0228 85.6 36 + 136.0614 2320 999 + 137.0914 13.9 5 + 148.0544 23.1 9 + 156.9412 11.4 4 + 163.0728 68.4 29 + 165.0967 26 11 + 169.0589 5 2 + 170.9821 27.6 11 + 172.9538 8.3 3 + 270.9717 13.9 5 + 321.0664 36.3 15 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100703_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100703_F638.txt new file mode 100644 index 00000000000..52623a41bd5 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100703_F638.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100703_F638 +RECORD_TITLE: ADENOSINEMONOPHOSPHATE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.19 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1007 +CH$NAME: ADENOSINEMONOPHOSPHATE +CH$NAME: Adenosine monophosphate +CH$NAME: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H14N5O7P +CH$EXACT_MASS: 347.0631 +CH$SMILES: NC1=C2N=CN([C@@H]3O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]3O)C2=NC=N1 +CH$IUPAC: InChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 +CH$LINK: CAS 61-19-8 +CH$LINK: CHEBI 16027 +CH$LINK: KEGG C00020 +CH$LINK: PUBCHEM CID:6083 +CH$LINK: INCHIKEY UDMBCSSLTHHNCD-KQYNXXCUSA-N +CH$LINK: CHEMSPIDER 5858 +CH$LINK: COMPTOX DTXSID5022560 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-971 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.251 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 348.0704 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 103740 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-0902000000-c67f56a324e626d6a575 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 0.69 + 70.0796 CH13NP+ 1 70.078 23.06 + 74.0611 C3H8NO+ 1 74.06 14.17 + 86.0476 C3H6N2O+ 3 86.0475 1.12 + 94.0436 C2H9NOP+ 2 94.0416 21.36 + 97.0277 C3H3N3O+ 3 97.0271 6.62 + 106.9745 CH2NO3P+ 1 106.9767 -20.84 + 109.0518 C6H7NO+ 5 109.0522 -3.99 + 109.0969 C3H13N2O2+ 3 109.0972 -2.14 + 119.0324 C2H5N3O3+ 4 119.0325 -1.06 + 121.0491 C4H9O4+ 5 121.0495 -3.76 + 135.0191 C2H6N3O2P+ 5 135.0192 -1.07 + 136.0613 C5H6N5+ 6 136.0618 -3.51 + 137.125 C3H15N5O+ 1 137.1271 -15.07 + 138.0999 C4H14N2O3+ 4 138.0999 -0.24 + 184.0125 C4H9O6P+ 7 184.0131 -3.16 + 229.122 C8H15N5O3+ 1 229.1169 21.95 + 348.0697 C10H15N5O7P+ 1 348.0704 -1.79 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 41.0386 76 7 + 70.0796 23.6 2 + 74.0611 31.7 3 + 86.0476 15 1 + 94.0436 60.2 6 + 97.0277 441 44 + 106.9745 26.3 2 + 109.0518 32 3 + 109.0969 127.2 12 + 119.0324 114.1 11 + 121.0491 76.3 7 + 135.0191 18.8 1 + 136.0613 9905.2 999 + 137.125 28.6 2 + 138.0999 11.2 1 + 184.0125 13 1 + 229.122 50.1 5 + 348.0697 2496.9 251 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100704_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100704_F638.txt new file mode 100644 index 00000000000..1d9f58cb523 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100704_F638.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100704_F638 +RECORD_TITLE: GUANINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1007 +CH$NAME: GUANINE +CH$NAME: CID 764 +CH$NAME: 2-amino-3,7-dihydropurin-6-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H5N5O +CH$EXACT_MASS: 151.04941 +CH$SMILES: NC1=NC(=O)C2=C(N1)N=CN2 +CH$IUPAC: InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) +CH$LINK: CAS 73-40-5 +CH$LINK: CHEBI 16235 +CH$LINK: KEGG C00242 +CH$LINK: PUBCHEM CID:764 +CH$LINK: INCHIKEY UYTPUPDQBNUYGX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 744 +CH$LINK: COMPTOX DTXSID9052476 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-948 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.257 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 152.0567 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 78586 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udr-0900000000-008395a65fc85de387b2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0129 C2HN2+ 1 53.0134 -10.69 + 55.0301 C2H3N2+ 1 55.0291 18.85 + 80.0236 C3H2N3+ 1 80.0243 -9.11 + 81.0465 C4H5N2+ 1 81.0447 21.63 + 93.0077 C4HN2O+ 1 93.0083 -6.61 + 110.035 C4H4N3O+ 1 110.0349 1.42 + 119.0335 C5H3N4+ 1 119.0352 -14.11 + 135.029 C5H3N4O+ 1 135.0301 -8.47 + 136.0373 C5H4N4O+ 1 136.038 -5.19 + 152.0553 C5H6N5O+ 1 152.0567 -8.93 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 53.0129 9.3 2 + 55.0301 402.9 90 + 80.0236 173.1 38 + 81.0465 7.3 1 + 93.0077 167.7 37 + 110.035 1609.6 361 + 119.0335 32 7 + 135.029 3235.1 727 + 136.0373 18.5 4 + 152.0553 4443.1 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100706_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100706_EF88.txt new file mode 100644 index 00000000000..f339a3ac88e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100706_EF88.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100706_EF88 +RECORD_TITLE: GUANINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1007 +CH$NAME: GUANINE +CH$NAME: CID 764 +CH$NAME: 2-amino-3,7-dihydropurin-6-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H5N5O +CH$EXACT_MASS: 151.04941 +CH$SMILES: NC1=NC(=O)C2=C(N1)N=CN2 +CH$IUPAC: InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) +CH$LINK: CAS 73-40-5 +CH$LINK: CHEBI 16235 +CH$LINK: KEGG C00242 +CH$LINK: PUBCHEM CID:764 +CH$LINK: INCHIKEY UYTPUPDQBNUYGX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 744 +CH$LINK: COMPTOX DTXSID9052476 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-996 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.219 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 152.0567 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 65368 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-3900000000-6f03726f68f51c8d66c0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0288 CH3N2+ 1 43.0291 -6.35 + 53.0123 C2HN2+ 1 53.0134 -21.25 + 68.0122 CN4+ 2 68.0117 6.39 + 82.0403 C3H4N3+ 2 82.04 4.54 + 83.0212 CHN5+ 1 83.0226 -17.19 + 91.0501 H5N5O+ 1 91.0489 13.92 + 107.0343 C4H3N4+ 1 107.0352 -8.73 + 110.0338 C4H4N3O+ 1 110.0349 -9.93 + 135.0284 C5H3N4O+ 1 135.0301 -12.65 + 152.0555 C5H6N5O+ 1 152.0567 -7.66 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 43.0288 604.9 204 + 53.0123 223.1 75 + 68.0122 221.1 74 + 82.0403 407.6 137 + 83.0212 25.2 8 + 91.0501 262.3 88 + 107.0343 225 75 + 110.0338 1122.3 378 + 135.0284 2960 999 + 152.0555 862 290 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100706_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100706_FB57.txt new file mode 100644 index 00000000000..915497f0fa7 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100706_FB57.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100706_FB57 +RECORD_TITLE: GUANINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1007 +CH$NAME: GUANINE +CH$NAME: CID 764 +CH$NAME: 2-amino-3,7-dihydropurin-6-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H5N5O +CH$EXACT_MASS: 151.04941 +CH$SMILES: NC1=NC(=O)C2=C(N1)N=CN2 +CH$IUPAC: InChI=1S/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11) +CH$LINK: CAS 73-40-5 +CH$LINK: CHEBI 16235 +CH$LINK: KEGG C00242 +CH$LINK: PUBCHEM CID:764 +CH$LINK: INCHIKEY UYTPUPDQBNUYGX-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 744 +CH$LINK: COMPTOX DTXSID9052476 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-977 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.221 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 152.0567 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 32223 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0zgl-9000000000-da90643bfaa860873e90 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0285 CH3N2+ 1 43.0291 -14.37 + 53.0137 C2HN2+ 1 53.0134 4.81 + 55.0287 C2H3N2+ 1 55.0291 -7.51 + 65.012 C3HN2+ 1 65.0134 -21.85 + 69.0079 C2HN2O+ 1 69.0083 -6.97 + 80.0256 C5H4O+ 2 80.0257 -1.14 + 82.0402 C3H4N3+ 2 82.04 2.84 + 92.0245 C4H2N3+ 1 92.0243 1.84 + 107.0354 C4H3N4+ 1 107.0352 2.08 + 135.0288 C5H3N4O+ 1 135.0301 -9.66 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 43.0285 421 489 + 53.0137 858.5 999 + 55.0287 730.6 850 + 65.012 310.8 361 + 69.0079 29.2 33 + 80.0256 266 309 + 82.0402 479.6 558 + 92.0245 121.3 141 + 107.0354 97.8 113 + 135.0288 45.3 52 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100734_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100734_9EE2.txt new file mode 100644 index 00000000000..bc755c4d9e7 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100734_9EE2.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100734_9EE2 +RECORD_TITLE: Maltose; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+Na]+ +DATE: 2021.12.09 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1007 +CH$NAME: Maltose +CH$NAME: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(2R,3S,4R,5R,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C12H22O11 +CH$EXACT_MASS: 342.1162 +CH$SMILES: C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O)CO)O)O)O)O +CH$IUPAC: InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8-,9-,10-,11+,12-/m1/s1 +CH$LINK: CAS 9005-84-9 +CH$LINK: CHEBI 18167 +CH$LINK: KEGG C00897 +CH$LINK: PUBCHEM CID:439341 +CH$LINK: INCHIKEY GUBGYTABKSRVRQ-ASMJPISFSA-N +CH$LINK: CHEMSPIDER 388469 +CH$LINK: COMPTOX DTXSID20196313 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.222 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 365.1054 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 286442 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-014i-0009000000-f72905da046ad5c9fabe +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 161.0857 H17O9+ 1 161.0867 -6.07 + 203.0494 C6H12NaO6+ 1 203.0526 -15.73 + 204.1081 C2H20O10+ 2 204.1051 14.69 + 305.0785 C10H18NaO9+ 1 305.0843 -18.91 + 335.0871 C11H20NaO10+ 1 335.0949 -23.23 + 347.0957 C12H20NaO10+ 1 347.0949 2.32 + 365.1039 C12H22NaO11+ 1 365.1054 -4.19 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 161.0857 44.2 1 + 203.0494 1071.3 32 + 204.1081 48.4 1 + 305.0785 128.1 3 + 335.0871 105.3 3 + 347.0957 185 5 + 365.1039 32817.2 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100801_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100801_EF88.txt new file mode 100644 index 00000000000..e1e2de6994d --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100801_EF88.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100801_EF88 +RECORD_TITLE: L-Arginine standard; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.07 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1008 +CH$NAME: L-Arginine standard +CH$NAME: Arginine +CH$NAME: (2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C6H14N4O2 +CH$EXACT_MASS: 174.1117 +CH$SMILES: C(C[C@@H](C(=O)O)N)CN=C(N)N +CH$IUPAC: InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1 +CH$LINK: CAS 74-79-3 +CH$LINK: CHEBI 16467 +CH$LINK: KEGG D02982 +CH$LINK: PUBCHEM CID:6322 +CH$LINK: INCHIKEY ODKSFYDXXFIFQN-BYPYZUCNSA-N +CH$LINK: COMPTOX DTXSID6041056 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.254 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 175.1216 +MS$FOCUSED_ION: PRECURSOR_M/Z 175.119 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2034748 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0159-0900000000-908d1e8b3f68dfd976f2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0924 CH12NO+ 1 54.0913 20.5 + 55.0548 C4H7+ 1 55.0542 10.24 + 63.0802 C3H11O+ 2 63.0804 -4.27 + 84.0812 C5H10N+ 1 84.0808 5.64 + 87.0934 C4H11N2+ 1 87.0917 20.03 + 113.0725 C5H9N2O+ 1 113.0709 14.11 + 114.1121 CH14N4O2+ 1 114.1111 8.09 + 116.0732 C5H10NO2+ 1 116.0706 22.65 + 117.089 C4H11N3O+ 2 117.0897 -6.07 + 130.1002 C5H12N3O+ 1 130.0975 20.81 + 140.0821 C6H10N3O+ 1 140.0818 1.57 + 141.068 C6H9N2O2+ 1 141.0659 15.37 + 157.1109 C6H13N4O+ 1 157.1084 16.22 + 158.0952 C6H12N3O2+ 1 158.0924 17.54 + 175.1229 C6H15N4O2+ 1 175.119 22.81 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 54.0924 46.2 3 + 55.0548 694.1 51 + 63.0802 15.2 1 + 84.0812 39.8 2 + 87.0934 110.2 8 + 113.0725 319.5 23 + 114.1121 143.4 10 + 116.0732 13454.9 999 + 117.089 19 1 + 130.1002 7838.3 581 + 140.0821 19.1 1 + 141.068 105.7 7 + 157.1109 114 8 + 158.0952 2261.5 167 + 175.1229 2289.1 169 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100801_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100801_F638.txt new file mode 100644 index 00000000000..b29fd8b3660 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100801_F638.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100801_F638 +RECORD_TITLE: O-PHOSPHOETHANOLAMINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.15 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1008 +CH$NAME: O-PHOSPHOETHANOLAMINE +CH$NAME: 2-aminoethyl dihydrogen phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C2H8NO4P +CH$EXACT_MASS: 141.0191 +CH$SMILES: NCCOP(O)(O)=O +CH$IUPAC: InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) +CH$LINK: CAS 1071-23-4 +CH$LINK: CHEBI 17553 +CH$LINK: KEGG C00346 +CH$LINK: PUBCHEM CID:1015 +CH$LINK: INCHIKEY SUHOOTKUPISOBE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 990 +CH$LINK: COMPTOX DTXSID5061453 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-986 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.288 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 142.0264 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 45644 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-9000000000-c77a98e0810b5076aaea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0492 C2H6N+ 1 44.0495 -6.54 + 83.058 CH9NO3+ 1 83.0577 3.92 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 44.0492 2598.3 999 + 83.058 137 52 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100801_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100801_FB57.txt new file mode 100644 index 00000000000..7828c5e6019 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100801_FB57.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100801_FB57 +RECORD_TITLE: L-Histidine standard; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.08 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1008 +CH$NAME: L-Histidine standard +CH$NAME: Histidine +CH$NAME: (2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C6H9N3O2 +CH$EXACT_MASS: 155.0695 +CH$SMILES: C1=C(NC=N1)C[C@@H](C(=O)O)N +CH$IUPAC: InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1 +CH$LINK: CAS 71-00-1 +CH$LINK: CHEBI 57595 +CH$LINK: KEGG D00032 +CH$LINK: PUBCHEM CID:6274 +CH$LINK: INCHIKEY HNDVDQJCIGZPNO-YFKPBYRVSA-N +CH$LINK: CHEMSPIDER 6038 +CH$LINK: COMPTOX DTXSID9023126 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-988 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 156.0766 +MS$FOCUSED_ION: PRECURSOR_M/Z 156.0768 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 647704 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-053r-9000000000-ae41e6969a8c941bc9a9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0427 C2H5N+ 1 43.0417 24.65 + 56.0508 C3H6N+ 1 56.0495 24.39 + 58.0299 C2H4NO+ 1 58.0287 20.29 + 66.035 C4H4N+ 1 66.0338 17.1 + 67.0413 C4H5N+ 1 67.0417 -4.68 + 68.0491 C4H6N+ 1 68.0495 -4.95 + 69.0451 C3H5N2+ 1 69.0447 5.98 + 81.0459 C4H5N2+ 1 81.0447 14.94 + 82.0535 C4H6N2+ 1 82.0525 11.28 + 83.0615 C4H7N2+ 1 83.0604 13.58 + 85.0617 C3H7N3+ 1 85.0634 -20.1 + 92.0382 C5H4N2+ 1 92.0369 13.9 + 93.0457 C5H5N2+ 1 93.0447 11.01 + 94.0503 C5H6N2+ 1 94.0525 -24.33 + 95.0589 C5H7N2+ 1 95.0604 -15.62 + 110.0722 C5H8N3+ 1 110.0713 8.3 + 111.0549 C5H7N2O+ 1 111.0553 -3.39 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 43.0427 902.1 40 + 56.0508 22011 999 + 58.0299 96.1 4 + 66.035 5858.3 265 + 67.0413 676 30 + 68.0491 715.8 32 + 69.0451 952.6 43 + 81.0459 14474.7 656 + 82.0535 10467.6 475 + 83.0615 10493 476 + 85.0617 32 1 + 92.0382 67.9 3 + 93.0457 6609.3 299 + 94.0503 61 2 + 95.0589 316.8 14 + 110.0722 877.8 39 + 111.0549 121.7 5 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100802_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100802_EF88.txt new file mode 100644 index 00000000000..4661afaca97 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100802_EF88.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100802_EF88 +RECORD_TITLE: HOMOCYSTEINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1008 +CH$NAME: HOMOCYSTEINE +CH$NAME: DL-Homocysteine +CH$NAME: 2-amino-4-sulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C4H9NO2S +CH$EXACT_MASS: 135.0354 +CH$SMILES: C(CS)C(C(=O)O)N +CH$IUPAC: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7) +CH$LINK: CAS 454-29-5 +CH$LINK: CHEBI 58065 +CH$LINK: KEGG C05330 +CH$LINK: PUBCHEM CID:778 +CH$LINK: INCHIKEY FFFHZYDWPBMWHY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 757 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-976 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.250 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 242.2841 +MS$FOCUSED_ION: PRECURSOR_M/Z 136.0427 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 52121 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a4j-9000000000-0cd518687f4b385dd773 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9795 CHS+ 1 44.9793 3.96 + 46.9949 CH3S+ 1 46.995 -3.1 + 56.049 C3H6N+ 1 56.0495 -9.27 + 73.0095 C3H5S+ 1 73.0106 -15.51 + 74.022 C2H4NO2+ 1 74.0237 -22.47 + 74.0735 C4H10O+ 1 74.0726 12.25 + 90.0356 C3H8NS+ 1 90.0372 -17.18 + 117.9961 C3H4NO2S+ 1 117.9957 3.42 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 44.9795 106.5 55 + 46.9949 1462.8 763 + 56.049 1913.2 999 + 73.0095 145.1 75 + 74.022 173 90 + 74.0735 19.2 10 + 90.0356 305.9 159 + 117.9961 6.2 3 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100802_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100802_F638.txt new file mode 100644 index 00000000000..7b8b896e8aa --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100802_F638.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100802_F638 +RECORD_TITLE: HOMOCYSTEINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1008 +CH$NAME: HOMOCYSTEINE +CH$NAME: DL-Homocysteine +CH$NAME: 2-amino-4-sulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C4H9NO2S +CH$EXACT_MASS: 135.0354 +CH$SMILES: C(CS)C(C(=O)O)N +CH$IUPAC: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7) +CH$LINK: CAS 454-29-5 +CH$LINK: CHEBI 58065 +CH$LINK: KEGG C05330 +CH$LINK: PUBCHEM CID:778 +CH$LINK: INCHIKEY FFFHZYDWPBMWHY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 757 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-997 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.256 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 242.284 +MS$FOCUSED_ION: PRECURSOR_M/Z 136.0427 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 65407 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a4l-9000000000-c609e76f2835b81b0142 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0492 C2H6N+ 1 44.0495 -7.14 + 46.9948 CH3S+ 1 46.995 -4.42 + 56.0487 C3H6N+ 1 56.0495 -13.92 + 66.0542 CH8NO2+ 1 66.055 -11.71 + 74.0236 C2H4NO2+ 1 74.0237 -0.12 + 90.0366 C3H8NS+ 1 90.0372 -6.94 + 118.0305 C4H8NOS+ 1 118.0321 -13.73 + 119.0419 C4H9NOS+ 1 119.0399 16.52 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 44.0492 139 43 + 46.9948 660 204 + 56.0487 3220.4 999 + 66.0542 21 6 + 74.0236 66 20 + 90.0366 1854.7 575 + 118.0305 202.7 62 + 119.0419 4.1 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100802_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100802_FB57.txt new file mode 100644 index 00000000000..de649320d93 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100802_FB57.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100802_FB57 +RECORD_TITLE: HOMOCYSTEINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1008 +CH$NAME: HOMOCYSTEINE +CH$NAME: DL-Homocysteine +CH$NAME: 2-amino-4-sulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C4H9NO2S +CH$EXACT_MASS: 135.0354 +CH$SMILES: C(CS)C(C(=O)O)N +CH$IUPAC: InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7) +CH$LINK: CAS 454-29-5 +CH$LINK: CHEBI 58065 +CH$LINK: KEGG C05330 +CH$LINK: PUBCHEM CID:778 +CH$LINK: INCHIKEY FFFHZYDWPBMWHY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 757 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-997 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.255 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 242.2842 +MS$FOCUSED_ION: PRECURSOR_M/Z 136.0427 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24093 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-052b-9000000000-cde428b799fc9df558c1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.9795 CHS+ 1 44.9793 3.33 + 46.9951 CH3S+ 1 46.995 3.09 + 47.0486 C2H7O+ 1 47.0491 -12.5 + 51.0226 C4H3+ 1 51.0229 -6.48 + 56.0493 C3H6N+ 1 56.0495 -3.09 + 68.9794 C3HS+ 1 68.9793 0.57 + 69.0242 H7NOS+ 1 69.0243 -1.19 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 44.9795 212.2 325 + 46.9951 652 999 + 47.0486 60.6 92 + 51.0226 117.1 179 + 56.0493 648.2 993 + 68.9794 71.1 108 + 69.0242 5.4 8 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100803_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100803_EF88.txt new file mode 100644 index 00000000000..8db4c506691 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100803_EF88.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100803_EF88 +RECORD_TITLE: GUANOSINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1008 +CH$NAME: GUANOSINE +CH$NAME: CID 6802 +CH$NAME: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H13N5O5 +CH$EXACT_MASS: 283.09167 +CH$SMILES: NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1 +CH$IUPAC: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 +CH$LINK: CAS 85-30-3 +CH$LINK: CHEBI 16750 +CH$LINK: KEGG C00387 +CH$LINK: PUBCHEM CID:6802 +CH$LINK: INCHIKEY NYHBQMYGNKIUIF-UUOKFMHZSA-N +CH$LINK: CHEMSPIDER 6544 +CH$LINK: COMPTOX DTXSID00893055 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-991 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 306.0806 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.0989 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 124781 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udi-0900000000-16f2a343962dd84a3a2c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0376 C3H5+ 1 41.0386 -23.2 + 43.0281 CH3N2+ 1 43.0291 -22.71 + 55.0185 C3H3O+ 1 55.0178 12.1 + 57.0314 CH3N3+ 1 57.0321 -13.06 + 82.0362 H6N2O3+ 1 82.0373 -13.02 + 109.0463 CH7N3O3+ 1 109.0482 -17.32 + 110.0321 CH6N2O4+ 1 110.0322 -1.35 + 110.1078 C8H14+ 1 110.109 -10.78 + 135.0266 C2H5N3O4+ 2 135.0275 -6.13 + 136.0626 C7H8N2O+ 3 136.0631 -3.87 + 152.0535 C2H8N4O4+ 3 152.054 -3.21 + 153.0606 C2H9N4O4+ 2 153.0618 -7.8 + 184.1216 C7H14N5O+ 1 184.1193 12.4 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 41.0376 68 4 + 43.0281 31.1 2 + 55.0185 73.3 5 + 57.0314 117 8 + 82.0362 42.1 2 + 109.0463 213.3 14 + 110.0321 394.3 27 + 110.1078 21.4 1 + 135.0266 1880.7 131 + 136.0626 15 1 + 152.0535 14338.3 999 + 153.0606 150.2 10 + 184.1216 21.5 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100803_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100803_F638.txt new file mode 100644 index 00000000000..90db2a6aa5f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100803_F638.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100803_F638 +RECORD_TITLE: GUANOSINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1008 +CH$NAME: GUANOSINE +CH$NAME: CID 6802 +CH$NAME: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H13N5O5 +CH$EXACT_MASS: 283.09167 +CH$SMILES: NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1 +CH$IUPAC: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 +CH$LINK: CAS 85-30-3 +CH$LINK: CHEBI 16750 +CH$LINK: KEGG C00387 +CH$LINK: PUBCHEM CID:6802 +CH$LINK: INCHIKEY NYHBQMYGNKIUIF-UUOKFMHZSA-N +CH$LINK: CHEMSPIDER 6544 +CH$LINK: COMPTOX DTXSID00893055 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-991 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 306.0806 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.0989 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 139182 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udi-0900000000-a4c0446ff6478739b675 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0176 C2H3O+ 2 43.0178 -6.22 + 55.0281 C2H3N2+ 1 55.0291 -17.45 + 68.0138 C3H2NO+ 1 68.0131 9.9 + 97.0624 C4H7N3+ 2 97.0634 -11.18 + 110.0317 CH6N2O4+ 1 110.0322 -4.72 + 115.0336 H7N2O5+ 1 115.0349 -12.1 + 122.1021 C2H12N5O+ 2 122.1036 -12.21 + 133.0524 C8H7NO+ 3 133.0522 1.39 + 135.0291 C4H7O5+ 4 135.0288 2 + 151.0094 CH3N4O5+ 2 151.0098 -2.53 + 152.0562 C5H6N5O+ 4 152.0567 -3.34 + 153.0602 C2H9N4O4+ 2 153.0618 -10.81 + 154.0918 C2H12N5O3+ 2 154.0935 -11.05 + 190.0471 C5H8N3O5+ 3 190.0458 6.74 + 213.075 C8H11N3O4+ 2 213.0744 2.99 + 226.1059 C9H14N4O3+ 1 226.106 -0.68 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 43.0176 68.9 4 + 55.0281 113 6 + 68.0138 27.6 1 + 97.0624 47 2 + 110.0317 80.2 4 + 115.0336 104.2 6 + 122.1021 67 4 + 133.0524 77 4 + 135.0291 579.2 35 + 151.0094 23.6 1 + 152.0562 16389.7 999 + 153.0602 65.2 3 + 154.0918 28 1 + 190.0471 42.2 2 + 213.075 96.7 5 + 226.1059 28 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100803_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100803_FB57.txt new file mode 100644 index 00000000000..9eb452f0569 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100803_FB57.txt @@ -0,0 +1,86 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100803_FB57 +RECORD_TITLE: GUANOSINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1008 +CH$NAME: GUANOSINE +CH$NAME: CID 6802 +CH$NAME: 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H13N5O5 +CH$EXACT_MASS: 283.09167 +CH$SMILES: NC1=NC2=C(N=CN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1 +CH$IUPAC: InChI=1S/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1 +CH$LINK: CAS 85-30-3 +CH$LINK: CHEBI 16750 +CH$LINK: KEGG C00387 +CH$LINK: PUBCHEM CID:6802 +CH$LINK: INCHIKEY NYHBQMYGNKIUIF-UUOKFMHZSA-N +CH$LINK: CHEMSPIDER 6544 +CH$LINK: COMPTOX DTXSID00893055 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.217 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 306.0807 +MS$FOCUSED_ION: PRECURSOR_M/Z 284.0989 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 135172 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-0900000000-c52de28b847e4b2facdb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0295 CH3N2+ 1 43.0291 9.64 + 59.0119 HN3O+ 2 59.0114 8.28 + 61.0283 C2H5O2+ 2 61.0284 -1.4 + 62.109 C4H14+ 1 62.109 0.06 + 65.0112 H3NO3+ 1 65.0107 6.98 + 80.0267 C5H4O+ 1 80.0257 13.18 + 85.026 C2H3N3O+ 1 85.0271 -12.6 + 86.1163 H14N4O+ 1 86.1162 0.55 + 106.0618 C4H10O3+ 2 106.0624 -6.07 + 107.0365 C6H5NO+ 3 107.0366 -0.26 + 110.0373 C6H6O2+ 2 110.0362 9.77 + 111.083 C7H11O+ 1 111.0804 23.01 + 135.0329 C7H5NO2+ 2 135.0315 10.54 + 136.0933 H14N3O5+ 2 136.0928 3.36 + 150.989 C6HNO4+ 1 150.99 -6.38 + 152.0593 C7H8N2O2+ 2 152.058 8.56 + 155.0926 C6H11N4O+ 3 155.0927 -1.11 + 194.0534 C3H8N5O5+ 3 194.052 7.06 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 43.0295 344.2 41 + 59.0119 89.1 10 + 61.0283 143.2 17 + 62.109 10.1 1 + 65.0112 54 6 + 80.0267 146.8 17 + 85.026 110.7 13 + 86.1163 19.2 2 + 106.0618 9.1 1 + 107.0365 99.1 11 + 110.0373 2835.4 342 + 111.083 19 2 + 135.0329 8273.1 999 + 136.0933 77 9 + 150.989 11.5 1 + 152.0593 3896.8 470 + 155.0926 14.6 1 + 194.0534 13.6 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100804_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100804_EF88.txt new file mode 100644 index 00000000000..6595d9c1168 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100804_EF88.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100804_EF88 +RECORD_TITLE: O-PHOSPHOETHANOLAMINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1008 +CH$NAME: O-PHOSPHOETHANOLAMINE +CH$NAME: 2-aminoethyl dihydrogen phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C2H8NO4P +CH$EXACT_MASS: 141.0191 +CH$SMILES: NCCOP(O)(O)=O +CH$IUPAC: InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) +CH$LINK: CAS 1071-23-4 +CH$LINK: CHEBI 17553 +CH$LINK: KEGG C00346 +CH$LINK: PUBCHEM CID:1015 +CH$LINK: INCHIKEY SUHOOTKUPISOBE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 990 +CH$LINK: COMPTOX DTXSID5061453 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-957 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.283 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 142.0264 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 35442 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-9000000000-093d246077fb3ff744f9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0344 C2H4N+ 1 42.0338 13.04 + 44.0498 C2H6N+ 1 44.0495 6.67 + 66.0092 H5NOP+ 1 66.0103 -17.77 + 108.9538 NO4P+ 1 108.9559 -19.76 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 42.0344 340 192 + 44.0498 1765.7 999 + 66.0092 25 14 + 108.9538 8 4 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100805_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100805_FB57.txt new file mode 100644 index 00000000000..142411a7a1e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100805_FB57.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100805_FB57 +RECORD_TITLE: O-PHOSPHOETHANOLAMINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1008 +CH$NAME: O-PHOSPHOETHANOLAMINE +CH$NAME: 2-aminoethyl dihydrogen phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C2H8NO4P +CH$EXACT_MASS: 141.0191 +CH$SMILES: NCCOP(O)(O)=O +CH$IUPAC: InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6) +CH$LINK: CAS 1071-23-4 +CH$LINK: CHEBI 17553 +CH$LINK: KEGG C00346 +CH$LINK: PUBCHEM CID:1015 +CH$LINK: INCHIKEY SUHOOTKUPISOBE-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 990 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-998 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.291 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 142.0264 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 22282 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-9000000000-dc899ba9977a47e6065a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.049 C2H6N+ 1 44.0495 -10.8 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 44.049 348.8 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100901_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100901_EF88.txt new file mode 100644 index 00000000000..97c5e30d0eb --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100901_EF88.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100901_EF88 +RECORD_TITLE: O-PHOSPHOSERINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1009 +CH$NAME: O-PHOSPHOSERINE +CH$NAME: dl-O-Phosphoserine +CH$NAME: 2-amino-3-phosphonooxypropanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C3H8NO6P +CH$EXACT_MASS: 185.0089 +CH$SMILES: NC(COP(O)(O)=O)C(O)=O +CH$IUPAC: InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) +CH$LINK: CAS 407-41-0 +CH$LINK: CHEBI 37712 +CH$LINK: PUBCHEM CID:106 +CH$LINK: INCHIKEY BZQFBWGGLXLEPQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 104 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.359 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 186.0162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 36594 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0076-9000000000-7c9f5d651c27610f07a9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0344 C2H4N+ 1 42.0338 13.8 + 70.0297 C3H4NO+ 1 70.0287 13.07 + 88.039 C3H6NO2+ 1 88.0393 -3.3 + 106.0418 C3H9NOP+ 1 106.0416 1.59 + 114.0087 CH7O4P+ 1 114.0076 9.68 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 42.0344 1485.3 999 + 70.0297 842.6 566 + 88.039 1134.2 762 + 106.0418 4.1 2 + 114.0087 31.5 21 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100901_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100901_F638.txt new file mode 100644 index 00000000000..2101de054e4 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100901_F638.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100901_F638 +RECORD_TITLE: O-PHOSPHOSERINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.15 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1009 +CH$NAME: O-PHOSPHOSERINE +CH$NAME: dl-O-Phosphoserine +CH$NAME: 2-amino-3-phosphonooxypropanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C3H8NO6P +CH$EXACT_MASS: 185.0089 +CH$SMILES: NC(COP(O)(O)=O)C(O)=O +CH$IUPAC: InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) +CH$LINK: CAS 407-41-0 +CH$LINK: CHEBI 37712 +CH$LINK: PUBCHEM CID:106 +CH$LINK: INCHIKEY BZQFBWGGLXLEPQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 104 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-990 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.353 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 186.0162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 39112 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-9000000000-c15bc7d9cd569cf230ff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0341 C2H4N+ 1 42.0338 7.38 + 70.0286 C3H4NO+ 1 70.0287 -2.01 + 88.0383 C3H6NO2+ 2 88.0393 -11.47 + 140.0105 C2H7NO4P+ 1 140.0107 -1.52 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 42.0341 534.2 202 + 70.0286 590.2 224 + 88.0383 2631.3 999 + 140.0105 68.3 25 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100901_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100901_FB57.txt new file mode 100644 index 00000000000..23caf2f0f5f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100901_FB57.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100901_FB57 +RECORD_TITLE: O-PHOSPHOSERINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1009 +CH$NAME: O-PHOSPHOSERINE +CH$NAME: dl-O-Phosphoserine +CH$NAME: 2-amino-3-phosphonooxypropanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C3H8NO6P +CH$EXACT_MASS: 185.0089 +CH$SMILES: NC(COP(O)(O)=O)C(O)=O +CH$IUPAC: InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9) +CH$LINK: CAS 407-41-0 +CH$LINK: CHEBI 37712 +CH$LINK: PUBCHEM CID:106 +CH$LINK: INCHIKEY BZQFBWGGLXLEPQ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 104 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-991 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.355 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 186.0162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15835 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-9000000000-97bf84e5cba9044394a5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0338 C2H4N+ 1 42.0338 0 + 50.0147 H5NP+ 1 50.0154 -15.18 + 56.0487 C3H6N+ 1 56.0495 -13.17 + 88.0386 C3H6NO2+ 2 88.0393 -7.95 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 42.0338 896.7 999 + 50.0147 22.2 24 + 56.0487 17.2 19 + 88.0386 91.3 101 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100902_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100902_EF88.txt new file mode 100644 index 00000000000..f552f39c8d0 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100902_EF88.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100902_EF88 +RECORD_TITLE: HOMOSERINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1009 +CH$NAME: HOMOSERINE +CH$NAME: L-homoserine +CH$NAME: (2S)-2-amino-4-hydroxybutanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C4H9NO3 +CH$EXACT_MASS: 119.0582 +CH$SMILES: N[C@@H](CCO)C(O)=O +CH$IUPAC: InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 +CH$LINK: CAS 672-15-1 +CH$LINK: CHEBI 15699 +CH$LINK: KEGG C00263 +CH$LINK: PUBCHEM CID:12647 +CH$LINK: INCHIKEY UKAUYVFTDYCKQA-VKHMYHEASA-N +CH$LINK: CHEMSPIDER 12126 +CH$LINK: COMPTOX DTXSID5075159 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-960 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 120.0655 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 119378 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a4i-9000000000-c33dc1de505324deec4f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0393 C3H5+ 1 41.0386 17 + 44.0496 C2H6N+ 1 44.0495 3.04 + 52.0172 C3H2N+ 1 52.0182 -18.03 + 56.0494 C3H6N+ 1 56.0495 -1.78 + 57.0549 H9O3+ 1 57.0546 4.58 + 58.0648 C3H8N+ 1 58.0651 -5.47 + 63.009 C4HN+ 2 63.0104 -21.12 + 74.059 C3H8NO+ 1 74.06 -13.81 + 77.0094 CH3NO3+ 1 77.0107 -17.17 + 84.0461 C4H6NO+ 1 84.0444 19.79 + 93.042 C2H7NO3+ 1 93.042 -0.45 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 41.0393 178.1 26 + 44.0496 2722.6 399 + 52.0172 37.8 5 + 56.0494 6804.9 999 + 57.0549 29.2 4 + 58.0648 277.1 40 + 63.009 13.5 1 + 74.059 1566.1 229 + 77.0094 42.2 6 + 84.0461 47.5 6 + 93.042 109.2 16 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100902_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100902_F638.txt new file mode 100644 index 00000000000..fbc31b91041 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100902_F638.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100902_F638 +RECORD_TITLE: HOMOSERINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1009 +CH$NAME: HOMOSERINE +CH$NAME: L-homoserine +CH$NAME: (2S)-2-amino-4-hydroxybutanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C4H9NO3 +CH$EXACT_MASS: 119.0582 +CH$SMILES: N[C@@H](CCO)C(O)=O +CH$IUPAC: InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 +CH$LINK: CAS 672-15-1 +CH$LINK: CHEBI 15699 +CH$LINK: KEGG C00263 +CH$LINK: PUBCHEM CID:12647 +CH$LINK: INCHIKEY UKAUYVFTDYCKQA-VKHMYHEASA-N +CH$LINK: CHEMSPIDER 12126 +CH$LINK: COMPTOX DTXSID5075159 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-979 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.217 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 120.0655 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 208075 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-05fr-9000000000-a94481f04ca18b90513f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.05 C2H6N+ 1 44.0495 12.98 + 52.0175 C3H2N+ 1 52.0182 -13.38 + 56.0507 C3H6N+ 1 56.0495 22.19 + 57.0574 C3H7N+ 1 57.0573 1.81 + 64.0162 CH4O3+ 1 64.0155 11.38 + 74.0606 C3H8NO+ 1 74.06 7.19 + 84.0431 C4H6NO+ 1 84.0444 -14.98 + 85.0302 C4H5O2+ 1 85.0284 21.56 + 102.0556 C4H8NO2+ 1 102.055 6.74 + 120.0669 C4H10NO3+ 1 120.0655 11.44 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 44.05 3597.8 339 + 52.0175 164.3 15 + 56.0507 7910.7 745 + 57.0574 13.6 1 + 64.0162 65.3 6 + 74.0606 10602.3 999 + 84.0431 69 6 + 85.0302 175.3 16 + 102.0556 746.8 70 + 120.0669 1204.7 113 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100902_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100902_FB57.txt new file mode 100644 index 00000000000..5770399afb8 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P100902_FB57.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P100902_FB57 +RECORD_TITLE: HOMOSERINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1009 +CH$NAME: HOMOSERINE +CH$NAME: L-homoserine +CH$NAME: (2S)-2-amino-4-hydroxybutanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C4H9NO3 +CH$EXACT_MASS: 119.0582 +CH$SMILES: N[C@@H](CCO)C(O)=O +CH$IUPAC: InChI=1S/C4H9NO3/c5-3(1-2-6)4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m0/s1 +CH$LINK: CAS 672-15-1 +CH$LINK: CHEBI 15699 +CH$LINK: KEGG C00263 +CH$LINK: PUBCHEM CID:12647 +CH$LINK: INCHIKEY UKAUYVFTDYCKQA-VKHMYHEASA-N +CH$LINK: CHEMSPIDER 12126 +CH$LINK: COMPTOX DTXSID5075159 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 120.0655 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27284 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-052f-9000000000-4dcc7c04a08ef94b28f6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0485 C2H6N+ 1 44.0495 -22.08 + 44.9973 CHO2+ 1 44.9971 4.95 + 51.011 C3HN+ 1 51.0104 11.78 + 52.0146 H4O3+ 1 52.0155 -16.73 + 55.0175 C3H3O+ 1 55.0178 -6.82 + 56.0494 C3H6N+ 1 56.0495 -0.58 + 76.0048 CH2NO3+ 1 76.0029 24.33 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 44.0485 1058.3 999 + 44.9973 161 151 + 51.011 79.2 74 + 52.0146 76 71 + 55.0175 42.6 40 + 56.0494 671.6 633 + 76.0048 7.2 6 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101001_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101001_EF88.txt new file mode 100644 index 00000000000..8e018c7d6ab --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101001_EF88.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101001_EF88 +RECORD_TITLE: L-ORNITHINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1010 +CH$NAME: L-ORNITHINE +CH$NAME: (2S)-2,5-diaminopentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H12N2O2 +CH$EXACT_MASS: 132.0899 +CH$SMILES: NCCC[C@H](N)C(O)=O +CH$IUPAC: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 +CH$LINK: CAS 70-26-8 +CH$LINK: CHEBI 15729 +CH$LINK: KEGG C00077 +CH$LINK: PUBCHEM CID:6262 +CH$LINK: INCHIKEY AHLPHDHHMVZTML-BYPYZUCNSA-N +CH$LINK: CHEMSPIDER 6026 +CH$LINK: COMPTOX DTXSID00883219 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-1000 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.221 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 133.0969 +MS$FOCUSED_ION: PRECURSOR_M/Z 133.0972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 646421 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00di-9000000000-6596e894bdb952d5fec8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0385 C3H5+ 1 41.0386 -2.81 + 43.0546 C3H7+ 1 43.0542 9.06 + 53.0391 C4H5+ 1 53.0386 9.63 + 68.0496 C4H6N+ 1 68.0495 1.33 + 70.0656 C4H8N+ 1 70.0651 6.7 + 116.0696 C5H10NO2+ 1 116.0706 -8.92 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 41.0385 470.9 5 + 43.0546 2382.5 28 + 53.0391 362 4 + 68.0496 1547.9 18 + 70.0656 83221.7 999 + 116.0696 1598.1 19 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101001_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101001_F638.txt new file mode 100644 index 00000000000..b180d872e16 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101001_F638.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101001_F638 +RECORD_TITLE: L-ORNITHINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1010 +CH$NAME: L-ORNITHINE +CH$NAME: (2S)-2,5-diaminopentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H12N2O2 +CH$EXACT_MASS: 132.0899 +CH$SMILES: NCCC[C@H](N)C(O)=O +CH$IUPAC: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 +CH$LINK: CAS 70-26-8 +CH$LINK: CHEBI 15729 +CH$LINK: KEGG C00077 +CH$LINK: PUBCHEM CID:6262 +CH$LINK: INCHIKEY AHLPHDHHMVZTML-BYPYZUCNSA-N +CH$LINK: CHEMSPIDER 6026 +CH$LINK: COMPTOX DTXSID00883219 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-988 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 133.0969 +MS$FOCUSED_ION: PRECURSOR_M/Z 133.0972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1040818 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00di-9200000000-361a4533f6363828e918 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0388 C3H5+ 1 41.0386 6.4 + 43.0538 C3H7+ 1 43.0542 -10.52 + 68.0508 C4H6N+ 1 68.0495 19.68 + 70.066 C4H8N+ 1 70.0651 11.97 + 87.0908 C4H11N2+ 1 87.0917 -9.73 + 97.077 C5H9N2+ 1 97.076 9.91 + 115.0862 C5H11N2O+ 1 115.0866 -3.11 + 116.0705 C5H10NO2+ 1 116.0706 -0.84 + 133.0981 C5H13N2O2+ 1 133.0972 6.95 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 41.0388 112.5 1 + 43.0538 918.1 8 + 68.0508 527.2 4 + 70.066 111499.8 999 + 87.0908 226 2 + 97.077 181 1 + 115.0862 5648.6 50 + 116.0705 26121.1 234 + 133.0981 3740.5 33 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101001_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101001_FB57.txt new file mode 100644 index 00000000000..0d49cd6afc7 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101001_FB57.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101001_FB57 +RECORD_TITLE: L-ORNITHINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1010 +CH$NAME: L-ORNITHINE +CH$NAME: (2S)-2,5-diaminopentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H12N2O2 +CH$EXACT_MASS: 132.0899 +CH$SMILES: NCCC[C@H](N)C(O)=O +CH$IUPAC: InChI=1S/C5H12N2O2/c6-3-1-2-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1 +CH$LINK: CAS 70-26-8 +CH$LINK: CHEBI 15729 +CH$LINK: KEGG C00077 +CH$LINK: PUBCHEM CID:6262 +CH$LINK: INCHIKEY AHLPHDHHMVZTML-BYPYZUCNSA-N +CH$LINK: CHEMSPIDER 6026 +CH$LINK: COMPTOX DTXSID00883219 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-987 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 133.0969 +MS$FOCUSED_ION: PRECURSOR_M/Z 133.0972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 162492 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00di-9000000000-97c6954bfc6f0b80ae96 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0391 C3H5+ 1 41.0386 12.03 + 42.0334 C2H4N+ 1 42.0338 -10.32 + 43.0541 C3H7+ 1 43.0542 -3.62 + 45.0337 C2H5O+ 1 45.0335 4.1 + 53.0384 C4H5+ 1 53.0386 -3.57 + 68.0493 C4H6N+ 1 68.0495 -2.86 + 70.0644 C4H8N+ 1 70.0651 -10.49 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 41.0391 923.3 56 + 42.0334 305.5 18 + 43.0541 3052.4 185 + 45.0337 126.3 7 + 53.0384 745.1 45 + 68.0493 577.9 35 + 70.0644 16436.9 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101002_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101002_EF88.txt new file mode 100644 index 00000000000..9744758b2e2 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101002_EF88.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101002_EF88 +RECORD_TITLE: TAURINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.10 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1010 +CH$NAME: TAURINE +CH$NAME: 2-aminoethanesulfonic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C2H7NO3S +CH$EXACT_MASS: 125.0147 +CH$SMILES: NCCS(O)(=O)=O +CH$IUPAC: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) +CH$LINK: CAS 107-35-7 +CH$LINK: CHEBI 15891 +CH$LINK: KEGG D00047 +CH$LINK: PUBCHEM CID:1123 +CH$LINK: INCHIKEY XOAAWQZATWQOTB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1091 +CH$LINK: COMPTOX DTXSID3021304 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-998 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.222 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 126.0219 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 49061 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-9000000000-6c92f5bd1de8b17ca5f1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0498 C2H6N+ 1 44.0495 7.29 + 46.0655 C2H8N+ 1 46.0651 8.38 + 64.9695 HO2S+ 1 64.9692 4.28 + 80.0459 C2H8O3+ 1 80.0468 -11.09 + 108.0095 C2H6NO2S+ 1 108.0114 -17.1 + 108.9932 C2H5O3S+ 1 108.9954 -20.4 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 44.0498 4072.5 999 + 46.0655 28.1 6 + 64.9695 442 108 + 80.0459 47.1 11 + 108.0095 75.6 18 + 108.9932 66.2 16 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101002_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101002_F638.txt new file mode 100644 index 00000000000..20fb0993e2e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101002_F638.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101002_F638 +RECORD_TITLE: TAURINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.10 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1010 +CH$NAME: TAURINE +CH$NAME: 2-aminoethanesulfonic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C2H7NO3S +CH$EXACT_MASS: 125.0147 +CH$SMILES: NCCS(O)(=O)=O +CH$IUPAC: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6) +CH$LINK: CAS 107-35-7 +CH$LINK: CHEBI 15891 +CH$LINK: KEGG D00047 +CH$LINK: PUBCHEM CID:1123 +CH$LINK: INCHIKEY XOAAWQZATWQOTB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1091 +CH$LINK: COMPTOX DTXSID3021304 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-976 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 126.0219 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 82247 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-002f-7900000000-2f4ccf394a608bf16dc6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0494 C2H6N+ 1 44.0495 -2.47 + 78.9857 CH3O2S+ 1 78.9848 11.29 + 108.0088 C2H6NO2S+ 1 108.0114 -23.94 + 126.0196 C2H8NO3S+ 1 126.0219 -18.93 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 44.0494 4488.6 999 + 78.9857 76 16 + 108.0088 1508.4 335 + 126.0196 3833.2 853 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101004_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101004_EF88.txt new file mode 100644 index 00000000000..0659cd11ff6 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101004_EF88.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101004_EF88 +RECORD_TITLE: N-ACETYLALANINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1010 +CH$NAME: N-ACETYLALANINE +CH$NAME: N-Acetyl-L-alanine +CH$NAME: (2S)-2-acetamidopropanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H9NO3 +CH$EXACT_MASS: 131.0582 +CH$SMILES: C[C@H](NC(C)=O)C(O)=O +CH$IUPAC: InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 +CH$LINK: CAS 97-69-8 +CH$LINK: CHEBI 40992 +CH$LINK: PUBCHEM CID:88064 +CH$LINK: INCHIKEY KTHDTJVBEPMMGL-VKHMYHEASA-N +CH$LINK: CHEMSPIDER 79449 +CH$LINK: COMPTOX DTXSID50861704 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-979 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 922.0098 +MS$FOCUSED_ION: PRECURSOR_M/Z 132.0655 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 96880 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-9000000000-91a9e2f69f04863b589c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0179 C2H3O+ 1 43.0178 1.5 + 44.0498 C2H6N+ 1 44.0495 7.97 + 70.0627 CH10O3+ 1 70.0624 3.12 + 90.0529 C3H8NO2+ 1 90.055 -23.34 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 43.0179 2504.1 267 + 44.0498 9347.9 999 + 70.0627 70.3 7 + 90.0529 554.6 59 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101004_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101004_F638.txt new file mode 100644 index 00000000000..bbff2fdc128 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101004_F638.txt @@ -0,0 +1,65 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101004_F638 +RECORD_TITLE: N-ACETYLALANINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.15 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1010 +CH$NAME: N-ACETYLALANINE +CH$NAME: N-Acetyl-L-alanine +CH$NAME: (2S)-2-acetamidopropanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H9NO3 +CH$EXACT_MASS: 131.0582 +CH$SMILES: C[C@H](NC(C)=O)C(O)=O +CH$IUPAC: InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 +CH$LINK: CAS 97-69-8 +CH$LINK: CHEBI 40992 +CH$LINK: PUBCHEM CID:88064 +CH$LINK: INCHIKEY KTHDTJVBEPMMGL-VKHMYHEASA-N +CH$LINK: CHEMSPIDER 79449 +CH$LINK: COMPTOX DTXSID50861704 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-992 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 922.0098 +MS$FOCUSED_ION: PRECURSOR_M/Z 132.0655 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 188575 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-9000000000-1bd21e29d4e65d29947f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0179 C2H3O+ 1 43.0178 2.29 + 44.0496 C2H6N+ 1 44.0495 1.88 + 55.0184 C3H3O+ 1 55.0178 9.83 + 62.0609 C2H8NO+ 1 62.06 14.25 + 69.0687 C5H9+ 1 69.0699 -17.08 + 86.0594 C4H8NO+ 1 86.06 -6.9 + 90.0543 C3H8NO2+ 1 90.055 -7.6 + 114.0551 C5H8NO2+ 1 114.055 1.59 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 43.0179 3694.1 269 + 44.0496 13701.3 999 + 55.0184 142.5 10 + 62.0609 126.3 9 + 69.0687 78.9 5 + 86.0594 783 57 + 90.0543 6272.6 457 + 114.0551 189.3 13 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101005_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101005_F638.txt new file mode 100644 index 00000000000..2f997c84765 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101005_F638.txt @@ -0,0 +1,62 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101005_F638 +RECORD_TITLE: DEOXYADENOSINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.19 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1010 +CH$NAME: DEOXYADENOSINE +CH$NAME: 2`-Deoxyadenosine +CH$NAME: (2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H13N5O3 +CH$EXACT_MASS: 251.1018 +CH$SMILES: NC1=C2N=CN([C@H]3C[C@H](O)[C@@H](CO)O3)C2=NC=N1 +CH$IUPAC: InChI=1S/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1 +CH$LINK: CAS 958-09-8 +CH$LINK: CHEBI 17256 +CH$LINK: KEGG C00559 +CH$LINK: PUBCHEM CID:13730 +CH$LINK: INCHIKEY OLXZPDWKRNYJJZ-RRKCRQDMSA-N +CH$LINK: CHEMSPIDER 13135 +CH$LINK: COMPTOX DTXSID10883624 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-974 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.323 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 136.0619 +MS$FOCUSED_ION: PRECURSOR_M/Z 252.1091 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 28735 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-1910000000-218743515db0ee16b8f4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0473 CH5N3+ 1 59.0478 -7.64 + 101.0716 C4H9N2O+ 2 101.0709 6.97 + 117.0533 C3H7N3O2+ 2 117.0533 0.34 + 136.0614 C5H6N5+ 3 136.0618 -2.82 + 234.095 C10H12N5O2+ 1 234.0986 -15.05 + 252.111 C10H14N5O3+ 1 252.1091 7.4 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 59.0473 276.6 126 + 101.0716 23.6 10 + 117.0533 130 59 + 136.0614 2184.9 999 + 234.095 116.8 53 + 252.111 187.2 85 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101005_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101005_FB57.txt new file mode 100644 index 00000000000..ba4f3906c2d --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101005_FB57.txt @@ -0,0 +1,52 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101005_FB57 +RECORD_TITLE: N-ACETYLALANINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1010 +CH$NAME: N-ACETYLALANINE +CH$NAME: N-Acetyl-L-alanine +CH$NAME: (2S)-2-acetamidopropanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H9NO3 +CH$EXACT_MASS: 131.0582 +CH$SMILES: C[C@H](NC(C)=O)C(O)=O +CH$IUPAC: InChI=1S/C5H9NO3/c1-3(5(8)9)6-4(2)7/h3H,1-2H3,(H,6,7)(H,8,9)/t3-/m0/s1 +CH$LINK: CAS 97-69-8 +CH$LINK: CHEBI 40992 +CH$LINK: PUBCHEM CID:88064 +CH$LINK: INCHIKEY KTHDTJVBEPMMGL-VKHMYHEASA-N +CH$LINK: CHEMSPIDER 79449 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-978 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.219 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 922.0098 +MS$FOCUSED_ION: PRECURSOR_M/Z 132.0655 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 51742 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-9000000000-9f9d59cd2adaa4a3edb7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0184 C2H3O+ 1 43.0178 12.65 + 55.0413 C3H5N+ 1 55.0417 -7.16 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 43.0184 1510.3 999 + 55.0413 6.2 4 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101101_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101101_EF88.txt new file mode 100644 index 00000000000..b614c1c1de0 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101101_EF88.txt @@ -0,0 +1,99 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101101_EF88 +RECORD_TITLE: DEOXYGUANOSINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1011 +CH$NAME: DEOXYGUANOSINE +CH$NAME: CID 187790 +CH$NAME: 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H13N5O4 +CH$EXACT_MASS: 267.0968 +CH$SMILES: NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1 +CH$IUPAC: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 +CH$LINK: CAS 961-07-9 +CH$LINK: CHEBI 17172 +CH$LINK: KEGG C00330 +CH$LINK: PUBCHEM CID:187790 +CH$LINK: INCHIKEY YKBGVTZYEHREMT-KVQBGUIXSA-N +CH$LINK: CHEMSPIDER 163230 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-996 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.221 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 152.0564 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.104 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1016687 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udi-0900000000-2f96533110dcc6e40e96 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0381 C3H5+ 1 41.0386 -11.08 + 45.0339 C2H5O+ 1 45.0335 9.98 + 55.029 C2H3N2+ 1 55.0291 -2.06 + 57.0323 CH3N3+ 2 57.0321 1.94 + 59.0502 C3H7O+ 1 59.0491 18.32 + 61.0259 H3N3O+ 1 61.0271 -19.31 + 65.0134 C3HN2+ 1 65.0134 -0.29 + 69.0324 C2H3N3+ 2 69.0321 3.98 + 71.05 C4H7O+ 1 71.0491 12.06 + 73.0267 CH3N3O+ 2 73.0271 -4.29 + 80.0215 H4N2O3+ 1 80.0216 -1.61 + 81.0327 C3H3N3+ 2 81.0321 6.61 + 82.0387 C3H4N3+ 2 82.04 -15.89 + 89.0578 C2H7N3O+ 2 89.0584 -6.85 + 93.0058 CH3NO4+ 1 93.0057 1.11 + 99.0412 H7N2O4+ 2 99.04 11.99 + 107.0346 C4H3N4+ 4 107.0352 -5.89 + 109.0486 CH7N3O3+ 3 109.0482 3.57 + 110.0322 CH6N2O4+ 2 110.0322 0.11 + 117.0512 C3H7N3O2+ 1 117.0533 -17.72 + 121.0673 C8H9O+ 1 121.0648 20.71 + 135.0266 C2H5N3O4+ 1 135.0275 -6.44 + 152.0535 C2H8N4O4+ 2 152.054 -3.4 + 153.0593 C2H9N4O4+ 1 153.0618 -16.62 + 153.9959 C9NO2+ 2 153.9924 22.83 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 41.0381 255.1 2 + 45.0339 1915.2 18 + 55.029 650.7 6 + 57.0323 695.4 6 + 59.0502 265.2 2 + 61.0259 151.1 1 + 65.0134 244.2 2 + 69.0324 557.6 5 + 71.05 1159 11 + 73.0267 2205.6 21 + 80.0215 298.5 2 + 81.0327 674.2 6 + 82.0387 391.6 3 + 89.0578 139.4 1 + 93.0058 172.2 1 + 99.0412 2233.6 21 + 107.0346 175.8 1 + 109.0486 626 6 + 110.0322 5552.3 53 + 117.0512 2262 21 + 121.0673 139.1 1 + 135.0266 16733.4 161 + 152.0535 103486.2 999 + 153.0593 326.5 3 + 153.9959 150.5 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101101_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101101_F638.txt new file mode 100644 index 00000000000..00deceeacaa --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101101_F638.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101101_F638 +RECORD_TITLE: O-SUCCINYL-HOMOSERINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1011 +CH$NAME: O-SUCCINYL-HOMOSERINE +CH$NAME: Homoserine, O-succinyl- +CH$NAME: 2-amino-4-(3-carboxypropanoyloxy)butanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C8H13NO6 +CH$EXACT_MASS: 219.0743 +CH$SMILES: C(COC(=O)CCC(=O)O)C(C(=O)O)N +CH$IUPAC: InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14) +CH$LINK: CAS 1492-23-5 +CH$LINK: CHEBI 181442 +CH$LINK: PUBCHEM CID:954 +CH$LINK: INCHIKEY GNISQJGXJIDKDJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 929 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-998 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.0816 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 633121 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0uk9-5910000000-10f7ab7315d43bb8ba76 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0499 C2H6N+ 1 44.0495 8.65 + 46.029 CH4NO+ 1 46.0287 5.66 + 55.0189 C3H3O+ 1 55.0178 19.92 + 56.0498 C3H6N+ 1 56.0495 5.84 + 62.0611 C2H8NO+ 1 62.06 16.86 + 73.0277 C3H5O2+ 1 73.0284 -9.56 + 74.059 C3H8NO+ 2 74.06 -14.23 + 79.0526 C6H7+ 1 79.0542 -20.41 + 80.0253 C5H4O+ 1 80.0257 -4.58 + 84.0449 C4H6NO+ 1 84.0444 6.66 + 85.0265 C4H5O2+ 1 85.0284 -22.77 + 98.0624 C5H8NO+ 1 98.06 24.55 + 101.0236 C4H5O3+ 2 101.0233 2.68 + 102.0543 C4H8NO2+ 2 102.055 -6.14 + 104.0663 CH12O5+ 1 104.0679 -15.51 + 120.0639 CH12O6+ 2 120.0628 8.8 + 121.0698 CH13O6+ 1 121.0707 -7.19 + 126.0535 C3H10O5+ 2 126.0523 9.96 + 138.0541 C7H8NO2+ 2 138.055 -5.85 + 174.0788 C7H12NO4+ 1 174.0761 15.88 + 184.0573 C8H10NO4+ 1 184.0604 -16.91 + 220.0796 C8H14NO6+ 1 220.0816 -9.09 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 44.0499 1065.6 34 + 46.029 42 1 + 55.0189 966.1 31 + 56.0498 8662.8 280 + 62.0611 179.6 5 + 73.0277 1180.6 38 + 74.059 12587.1 407 + 79.0526 50 1 + 80.0253 520.1 16 + 84.0449 2260.8 73 + 85.0265 288 9 + 98.0624 207.2 6 + 101.0236 4817.6 156 + 102.0543 30829.6 999 + 104.0663 39.9 1 + 120.0639 9055.5 293 + 121.0698 51.7 1 + 126.0535 784.3 25 + 138.0541 382.3 12 + 174.0788 265 8 + 184.0573 1033.6 33 + 220.0796 9061 293 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101101_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101101_FB57.txt new file mode 100644 index 00000000000..5170c0c5cb3 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101101_FB57.txt @@ -0,0 +1,84 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101101_FB57 +RECORD_TITLE: O-SUCCINYL-HOMOSERINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1011 +CH$NAME: O-SUCCINYL-HOMOSERINE +CH$NAME: Homoserine, O-succinyl- +CH$NAME: 2-amino-4-(3-carboxypropanoyloxy)butanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C8H13NO6 +CH$EXACT_MASS: 219.0743 +CH$SMILES: C(COC(=O)CCC(=O)O)C(C(=O)O)N +CH$IUPAC: InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14) +CH$LINK: CAS 1492-23-5 +CH$LINK: CHEBI 181442 +CH$LINK: PUBCHEM CID:954 +CH$LINK: INCHIKEY GNISQJGXJIDKDJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 929 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-975 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.219 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 220.0816 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 118424 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a4i-9000000000-b1fca37ae36a7f4fac90 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0383 C3H5+ 1 41.0386 -5.62 + 44.0494 C2H6N+ 1 44.0495 -2.06 + 44.9975 CHO2+ 1 44.9971 9.65 + 45.0343 C2H5O+ 1 45.0335 18.01 + 46.0293 CH4NO+ 1 46.0287 11.97 + 55.0177 C3H3O+ 1 55.0178 -2.63 + 56.0497 C3H6N+ 1 56.0495 3.99 + 57.0694 C4H9+ 1 57.0699 -7.69 + 57.9926 CNO2+ 1 57.9924 4.89 + 67.0527 C5H7+ 1 67.0542 -22.36 + 73.028 C3H5O2+ 1 73.0284 -4.88 + 83.9992 C7+ 1 83.9995 -2.56 + 102.0498 CH10O5+ 1 102.0523 -24.02 + 105.0635 H11NO5+ 1 105.0632 3.08 + 119.032 C4H7O4+ 1 119.0339 -15.42 + 120.0549 C8H8O+ 1 120.057 -17.34 + 145.0734 C6H11NO3+ 2 145.0733 0.09 + 152.0007 C6H2NO4+ 1 151.9978 18.7 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 41.0383 96 18 + 44.0494 1246 240 + 44.9975 521.2 100 + 45.0343 856.1 165 + 46.0293 77 14 + 55.0177 1607.1 310 + 56.0497 5165.4 999 + 57.0694 106 20 + 57.9926 6.4 1 + 67.0527 149.9 28 + 73.028 998 193 + 83.9992 12.5 2 + 102.0498 172.2 33 + 105.0635 49.5 9 + 119.032 24.3 4 + 120.0549 431.5 83 + 145.0734 104.3 20 + 152.0007 12.1 2 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101102_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101102_F638.txt new file mode 100644 index 00000000000..d7c05739f0a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101102_F638.txt @@ -0,0 +1,76 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101102_F638 +RECORD_TITLE: DEOXYGUANOSINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.19 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1011 +CH$NAME: DEOXYGUANOSINE +CH$NAME: CID 187790 +CH$NAME: 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H13N5O4 +CH$EXACT_MASS: 267.0968 +CH$SMILES: NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1 +CH$IUPAC: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 +CH$LINK: CAS 961-07-9 +CH$LINK: CHEBI 17172 +CH$LINK: KEGG C00330 +CH$LINK: PUBCHEM CID:187790 +CH$LINK: INCHIKEY YKBGVTZYEHREMT-KVQBGUIXSA-N +CH$LINK: CHEMSPIDER 163230 +CH$LINK: COMPTOX DTXSID30883626 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-995 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.222 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 152.0564 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.104 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1054515 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udi-0900000000-efc04fe740c9632d94a9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0533 C3H7+ 1 43.0542 -22.16 + 45.0332 C2H5O+ 2 45.0335 -6.92 + 69.0335 C4H5O+ 2 69.0335 -0.02 + 71.0498 C4H7O+ 1 71.0491 9.81 + 73.0287 C3H5O2+ 2 73.0284 3.62 + 80.0231 C3H2N3+ 2 80.0243 -15.68 + 81.0346 C5H5O+ 1 81.0335 13.9 + 99.0425 C3H5N3O+ 2 99.0427 -1.79 + 110.0344 C4H4N3O+ 3 110.0349 -4.03 + 117.0539 C3H7N3O2+ 2 117.0533 5.42 + 135.0291 C5H3N4O+ 3 135.0301 -7.76 + 152.0566 C5H6N5O+ 3 152.0567 -0.8 + 153.0846 C2H11N5O3+ 2 153.0856 -7.11 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 43.0533 819.1 6 + 45.0332 584.6 4 + 69.0335 445.3 3 + 71.0498 810.1 6 + 73.0287 1002 7 + 80.0231 139.2 1 + 81.0346 373.3 2 + 99.0425 1354.1 10 + 110.0344 1993.6 15 + 117.0539 3824.4 29 + 135.0291 5768 44 + 152.0566 129214.8 999 + 153.0846 302.6 2 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101102_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101102_FB57.txt new file mode 100644 index 00000000000..8f85010236b --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101102_FB57.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101102_FB57 +RECORD_TITLE: DEOXYGUANOSINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1011 +CH$NAME: DEOXYGUANOSINE +CH$NAME: CID 187790 +CH$NAME: 2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H13N5O4 +CH$EXACT_MASS: 267.0968 +CH$SMILES: NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)N1 +CH$IUPAC: InChI=1S/C10H13N5O4/c11-10-13-8-7(9(18)14-10)12-3-15(8)6-1-4(17)5(2-16)19-6/h3-6,16-17H,1-2H2,(H3,11,13,14,18)/t4-,5+,6+/m0/s1 +CH$LINK: CAS 961-07-9 +CH$LINK: CHEBI 17172 +CH$LINK: KEGG C00330 +CH$LINK: PUBCHEM CID:187790 +CH$LINK: INCHIKEY YKBGVTZYEHREMT-KVQBGUIXSA-N +CH$LINK: CHEMSPIDER 163230 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.220 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 152.0564 +MS$FOCUSED_ION: PRECURSOR_M/Z 268.104 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 697080 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-1900000000-09efb40e89ceb581b29e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0394 C3H5+ 1 41.0386 20.37 + 53.0247 C3H3N+ 1 53.026 -23.88 + 53.0936 H11N3+ 1 53.0947 -20.82 + 55.0298 C2H3N2+ 1 55.0291 13.73 + 57.0331 C3H5O+ 2 57.0335 -7.57 + 65.0124 C3HN2+ 1 65.0134 -15.8 + 68.0136 C3H2NO+ 1 68.0131 6.79 + 69.0332 C4H5O+ 2 69.0335 -4.44 + 71.0501 C4H7O+ 1 71.0491 13.6 + 73.0288 C3H5O2+ 2 73.0284 5.98 + 75.0554 C2H7N2O+ 2 75.0553 0.98 + 80.0253 C5H4O+ 2 80.0257 -5.19 + 81.0311 C3H3N3+ 2 81.0321 -12.39 + 82.041 C5H6O+ 2 82.0413 -3.34 + 93.0084 C4HN2O+ 1 93.0083 1.1 + 94.0605 CH8N3O2+ 2 94.0611 -6.81 + 99.0381 H7N2O4+ 1 99.04 -19.5 + 101.0117 C3H3NO3+ 3 101.0107 9.36 + 107.0359 C4H3N4+ 3 107.0352 6.2 + 108.0165 CH4N2O4+ 2 108.0166 -0.19 + 109.0509 C4H5N4+ 4 109.0509 -0.05 + 110.0359 C6H6O2+ 2 110.0362 -2.81 + 117.0538 C3H7N3O2+ 2 117.0533 4.29 + 133.0492 C5H9O4+ 4 133.0495 -2.28 + 135.0306 C5H3N4O+ 3 135.0301 3.23 + 136.0334 C2H6N3O4+ 1 136.0353 -13.68 + 136.1118 C9H14N+ 1 136.1121 -1.86 + 139.1105 C7H13N3+ 1 139.1104 0.41 + 152.0572 C5H6N5O+ 3 152.0567 3.26 +PK$NUM_PEAK: 29 +PK$PEAK: m/z int. rel.int. + 41.0394 1825.2 45 + 53.0247 593 14 + 53.0936 41.8 1 + 55.0298 3378 83 + 57.0331 49.3 1 + 65.0124 80.2 1 + 68.0136 449.3 11 + 69.0332 493 12 + 71.0501 537.8 13 + 73.0288 1236.1 30 + 75.0554 48.6 1 + 80.0253 1387.1 34 + 81.0311 443.5 11 + 82.041 1881.5 46 + 93.0084 618.8 15 + 94.0605 85.4 2 + 99.0381 49 1 + 101.0117 56 1 + 107.0359 1444.3 35 + 108.0165 74 1 + 109.0509 887.3 22 + 110.0359 17388.4 431 + 117.0538 107.1 2 + 133.0492 49.9 1 + 135.0306 40220.4 999 + 136.0334 258.2 6 + 136.1118 89.9 2 + 139.1105 42 1 + 152.0572 14857.9 369 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101103_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101103_F638.txt new file mode 100644 index 00000000000..382dbc953d0 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101103_F638.txt @@ -0,0 +1,101 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101103_F638 +RECORD_TITLE: N-ACETYLASPARAGINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.15 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1011 +CH$NAME: N-ACETYLASPARAGINE +CH$NAME: (2S)-2-acetamido-4-amino-4-oxobutanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C6H10N2O4 +CH$EXACT_MASS: 174.0641 +CH$SMILES: CC(=O)N[C@@H](CC(N)=O)C(O)=O +CH$IUPAC: InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1 +CH$LINK: CAS 4033-40-3 +CH$LINK: CHEBI 139582 +CH$LINK: PUBCHEM CID:99715 +CH$LINK: INCHIKEY HXFOXFJUNFFYMO-BYPYZUCNSA-N +CH$LINK: CHEMSPIDER 90090 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-981 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 922.0098 +MS$FOCUSED_ION: PRECURSOR_M/Z 175.0713 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 276528 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-9300000000-bf24d97c9a1a3fb544a3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0183 C2H3O+ 1 43.0178 9.64 + 44.0497 C2H6N+ 1 44.0495 4.45 + 46.0292 CH4NO+ 1 46.0287 10.11 + 53.0018 C3HO+ 1 53.0022 -7.71 + 60.0437 C2H6NO+ 1 60.0444 -10.97 + 67.0501 H7N2O2+ 1 67.0502 -1.43 + 70.0287 C3H4NO+ 1 70.0287 -0.37 + 71.0567 H9NO3+ 1 71.0577 -13.84 + 74.0228 C2H4NO2+ 1 74.0237 -11.55 + 75.0237 C6H3+ 1 75.0229 10.12 + 75.0684 C3H9NO+ 1 75.0679 7.01 + 81.0671 CH9N2O2+ 1 81.0659 15.68 + 84.0457 C4H6NO+ 1 84.0444 15.6 + 87.0541 C3H7N2O+ 2 87.0553 -14.13 + 88.0385 C3H6NO2+ 1 88.0393 -9.53 + 98.0226 C4H4NO2+ 1 98.0237 -11.17 + 99.0073 C4H3O3+ 1 99.0077 -3.47 + 100.058 CH10NO4+ 1 100.0604 -24.69 + 105.0674 C3H9N2O2+ 1 105.0659 14.56 + 107.0833 C3H11N2O2+ 1 107.0815 16.6 + 115.0473 C4H7N2O2+ 1 115.0502 -24.85 + 116.0336 C4H6NO3+ 1 116.0342 -5.17 + 117.0411 C4H7NO3+ 1 117.042 -7.66 + 129.0571 C6H9O3+ 1 129.0546 19.32 + 130.049 C5H8NO3+ 1 130.0499 -6.55 + 133.059 C4H9N2O3+ 1 133.0608 -13.44 + 158.0424 C6H8NO4+ 1 158.0448 -15.01 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 43.0183 2829.7 327 + 44.0497 759.8 87 + 46.0292 941 108 + 53.0018 151.3 17 + 60.0437 2519.4 291 + 67.0501 39 4 + 70.0287 2966 342 + 71.0567 93 10 + 74.0228 2415.4 279 + 75.0237 88.3 10 + 75.0684 14.8 1 + 81.0671 91.1 10 + 84.0457 141.4 16 + 87.0541 3022.6 349 + 88.0385 8641.7 999 + 98.0226 865.6 100 + 99.0073 1800.3 208 + 100.058 20 2 + 105.0674 39.3 4 + 107.0833 155.2 17 + 115.0473 259.3 29 + 116.0336 1026.8 118 + 117.0411 20.4 2 + 129.0571 150.3 17 + 130.049 1982.6 229 + 133.059 3049.6 352 + 158.0424 5051.9 584 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101104_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101104_EF88.txt new file mode 100644 index 00000000000..0684ed0698b --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101104_EF88.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101104_EF88 +RECORD_TITLE: N-ACETYLASPARAGINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1011 +CH$NAME: N-ACETYLASPARAGINE +CH$NAME: (2S)-2-acetamido-4-amino-4-oxobutanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C6H10N2O4 +CH$EXACT_MASS: 174.0641 +CH$SMILES: CC(=O)N[C@@H](CC(N)=O)C(O)=O +CH$IUPAC: InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1 +CH$LINK: CAS 4033-40-3 +CH$LINK: CHEBI 139582 +CH$LINK: PUBCHEM CID:99715 +CH$LINK: INCHIKEY HXFOXFJUNFFYMO-BYPYZUCNSA-N +CH$LINK: CHEMSPIDER 90090 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.217 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 161.0919 +MS$FOCUSED_ION: PRECURSOR_M/Z 175.0713 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 177812 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00ds-9000000000-8730e8c2906eefbacd26 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0177 C2H3O+ 1 43.0178 -3.71 + 44.0499 C2H6N+ 1 44.0495 9.5 + 46.0291 CH4NO+ 1 46.0287 8.13 + 53.0012 C3HO+ 1 53.0022 -18.36 + 57.0692 C4H9+ 1 57.0699 -11.85 + 60.0453 C2H6NO+ 1 60.0444 14.73 + 70.0278 C3H4NO+ 2 70.0287 -13.83 + 74.0223 C2H4NO2+ 1 74.0237 -18.79 + 76.9991 HN2O3+ 1 76.9982 12.59 + 80.0149 C4H2NO+ 1 80.0131 22.85 + 83.0468 H7N2O3+ 1 83.0451 20.8 + 87.0548 C3H7N2O+ 2 87.0553 -6.06 + 88.0373 C3H6NO2+ 1 88.0393 -22.51 + 89.9802 CNO4+ 1 89.9822 -22.15 + 99.0054 C4H3O3+ 1 99.0077 -23.29 + 116.034 C4H6NO3+ 1 116.0342 -2.09 + 133.063 C4H9N2O3+ 1 133.0608 17.01 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 43.0177 2652.4 609 + 44.0499 734.3 168 + 46.0291 1103.9 253 + 53.0012 339.1 77 + 57.0692 149.7 34 + 60.0453 1491.3 342 + 70.0278 2765.8 635 + 74.0223 4345.8 999 + 76.9991 9.3 2 + 80.0149 13 2 + 83.0468 79.3 18 + 87.0548 2268 521 + 88.0373 3851.6 885 + 89.9802 8.2 1 + 99.0054 2759.5 634 + 116.034 322.9 74 + 133.063 336 77 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101104_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101104_FB57.txt new file mode 100644 index 00000000000..cd11e90a299 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101104_FB57.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101104_FB57 +RECORD_TITLE: N-ACETYLASPARAGINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1011 +CH$NAME: N-ACETYLASPARAGINE +CH$NAME: (2S)-2-acetamido-4-amino-4-oxobutanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C6H10N2O4 +CH$EXACT_MASS: 174.0641 +CH$SMILES: CC(=O)N[C@@H](CC(N)=O)C(O)=O +CH$IUPAC: InChI=1S/C6H10N2O4/c1-3(9)8-4(6(11)12)2-5(7)10/h4H,2H2,1H3,(H2,7,10)(H,8,9)(H,11,12)/t4-/m0/s1 +CH$LINK: CAS 4033-40-3 +CH$LINK: CHEBI 139582 +CH$LINK: PUBCHEM CID:99715 +CH$LINK: INCHIKEY HXFOXFJUNFFYMO-BYPYZUCNSA-N +CH$LINK: CHEMSPIDER 90090 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-979 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.220 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 161.0921 +MS$FOCUSED_ION: PRECURSOR_M/Z 175.0713 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 68432 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-006x-9000000000-4acc1ed8b859203830bb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0189 C2H3O+ 1 43.0178 23.57 + 46.0287 CH4NO+ 1 46.0287 -0.25 + 53.0032 C3HO+ 1 53.0022 19 + 69.0703 C5H9+ 1 69.0699 6.67 + 70.0297 C3H4NO+ 1 70.0287 14.09 + 71.0138 C3H3O2+ 1 71.0128 15.22 + 74.0225 C2H4NO2+ 1 74.0237 -15.99 + 83.0804 CH11N2O2+ 1 83.0815 -13.27 + 98.0219 C4H4NO2+ 1 98.0237 -17.44 + 99.0081 C4H3O3+ 1 99.0077 4.77 + 118.0506 C4H8NO3+ 1 118.0499 6.09 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 43.0189 3231.8 999 + 46.0287 492 152 + 53.0032 1074.2 332 + 69.0703 195.3 60 + 70.0297 1005.6 310 + 71.0138 396.6 122 + 74.0225 513.6 158 + 83.0804 20 6 + 98.0219 74.4 23 + 99.0081 420.1 129 + 118.0506 20 6 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101135_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101135_9EE2.txt new file mode 100644 index 00000000000..0d02c2e846a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101135_9EE2.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101135_9EE2 +RECORD_TITLE: O-SUCCINYL-HOMOSERINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+Na]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1011 +CH$NAME: O-SUCCINYL-HOMOSERINE +CH$NAME: Homoserine, O-succinyl- +CH$NAME: 2-amino-4-(3-carboxypropanoyloxy)butanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C8H13NO6 +CH$EXACT_MASS: 219.0743 +CH$SMILES: C(COC(=O)CCC(=O)O)C(C(=O)O)N +CH$IUPAC: InChI=1S/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14) +CH$LINK: CAS 1492-23-5 +CH$LINK: CHEBI 181442 +CH$LINK: PUBCHEM CID:954 +CH$LINK: INCHIKEY GNISQJGXJIDKDJ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 929 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-987 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 242.0635 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 108950 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0f6x-1900000000-b98f81b0efa94f104f60 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0335 C2H4N+ 1 42.0338 -7.45 + 55.0757 CH11O2+ 1 55.0754 6.1 + 81.0689 C6H9+ 1 81.0699 -11.92 + 86.0935 C2H14O3+ 1 86.0937 -3.17 + 87.0821 C5H11O+ 1 87.0804 18.92 + 100.1126 C6H14N+ 1 100.1121 5.51 + 111.9945 C8O+ 1 111.9944 1.6 + 113.0022 C8HO+ 1 113.0022 0.08 + 123.0469 C7H7O2+ 1 123.0441 22.9 + 124.0376 C3H8O5+ 2 124.0366 8.01 + 141.0092 C5H3NO4+ 1 141.0057 24.85 + 142.0473 C3H10O6+ 2 142.0472 0.93 + 162.051 C6H10O5+ 1 162.0523 -7.66 + 198.044 C8H8NO5+ 1 198.0397 21.82 + 201.0665 C8H11NO5+ 1 201.0632 16.38 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 42.0335 61.6 192 + 55.0757 6.1 18 + 81.0689 72.6 226 + 86.0935 64.1 200 + 87.0821 9 28 + 100.1126 320.1 999 + 111.9945 20.4 63 + 113.0022 10 31 + 123.0469 8 25 + 124.0376 143.6 448 + 141.0092 61.1 190 + 142.0473 279.7 872 + 162.051 52.3 163 + 198.044 72.5 226 + 201.0665 5 15 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101201_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101201_EF88.txt new file mode 100644 index 00000000000..bc1090acb14 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101201_EF88.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101201_EF88 +RECORD_TITLE: DEOXYGUANOSINEMONOPHOSPHATE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1012 +CH$NAME: DEOXYGUANOSINEMONOPHOSPHATE +CH$NAME: CID 65059 +CH$NAME: [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H14N5O7P +CH$EXACT_MASS: 347.0631 +CH$SMILES: NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)N1 +CH$IUPAC: InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 +CH$LINK: CAS 902-04-5 +CH$LINK: CHEBI 16192 +CH$LINK: KEGG C00362 +CH$LINK: PUBCHEM CID:65059 +CH$LINK: INCHIKEY LTFMZDNNPPEQNG-KVQBGUIXSA-N +CH$LINK: CHEMSPIDER 58570 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-965 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.323 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 348.0704 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 80363 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udi-1900000000-cc21de0215e8d8e530d4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 81.0332 C5H5O+ 3 81.0335 -4.12 + 82.0419 CH9NOP+ 3 82.0416 3.17 + 109.0431 C3H10O2P+ 1 109.0413 16.83 + 110.0311 CH6N2O4+ 1 110.0322 -10.37 + 117.012 C4H6O2P+ 1 117.01 17.54 + 135.0299 C5H3N4O+ 7 135.0301 -1.94 + 137.0583 C6H7N3O+ 6 137.0584 -0.63 + 140.0058 CH4N2O6+ 2 140.0064 -4.32 + 152.0554 C4H10NO5+ 6 152.0553 0.02 + 153.0671 C5H14O3P+ 6 153.0675 -2.67 + 160.9836 C3HN2O6+ 5 160.9829 4.28 + 184.0806 C3H12N4O5+ 6 184.0802 1.91 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 81.0332 1508.7 187 + 82.0419 83.1 10 + 109.0431 108.1 13 + 110.0311 368.1 45 + 117.012 21 2 + 135.0299 658.9 81 + 137.0583 11.1 1 + 140.0058 9.4 1 + 152.0554 8031 999 + 153.0671 110 13 + 160.9836 49 6 + 184.0806 10.2 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101201_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101201_F638.txt new file mode 100644 index 00000000000..f7a6ba004a0 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101201_F638.txt @@ -0,0 +1,82 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101201_F638 +RECORD_TITLE: DEOXYGUANOSINEMONOPHOSPHATE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.19 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1012 +CH$NAME: DEOXYGUANOSINEMONOPHOSPHATE +CH$NAME: CID 65059 +CH$NAME: [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H14N5O7P +CH$EXACT_MASS: 347.0631 +CH$SMILES: NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)N1 +CH$IUPAC: InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 +CH$LINK: CAS 902-04-5 +CH$LINK: CHEBI 16192 +CH$LINK: KEGG C00362 +CH$LINK: PUBCHEM CID:65059 +CH$LINK: INCHIKEY LTFMZDNNPPEQNG-KVQBGUIXSA-N +CH$LINK: CHEMSPIDER 58570 +CH$LINK: COMPTOX DTXSID20896947 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 48-968 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.287 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 348.0704 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 81537 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udi-1900000000-74e0474c6e54291cbe17 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 66.9939 H4O2P+ 1 66.9943 -7.24 + 81.0327 C3H3N3+ 3 81.0321 7.13 + 86.962 C2O2P+ 1 86.963 -12.31 + 93.0071 C4HN2O+ 3 93.0083 -13.37 + 102.0911 C5H12NO+ 4 102.0913 -2.28 + 109.0462 CH7N3O3+ 1 109.0482 -18.57 + 110.0289 C6H7P+ 1 110.028 7.92 + 121.0396 C6H5N2O+ 5 121.0396 -0.45 + 135.0269 C2H5N3O4+ 4 135.0275 -3.89 + 152.0542 C2H8N4O4+ 4 152.054 0.98 + 153.0702 C8H12NP+ 3 153.0702 0.26 + 154.0408 C5H7N4P+ 6 154.0403 3.16 + 194.0266 C3H6N4O6+ 7 194.0282 -8.01 + 232.0852 C8H15N3O3P+ 6 232.0846 2.9 + 259.0406 C8H9N3O7+ 5 259.0435 -11.13 + 348.0741 C10H15N5O7P+ 1 348.0704 10.81 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 66.9939 24 2 + 81.0327 1185.1 145 + 86.962 10.1 1 + 93.0071 74.3 9 + 102.0911 18.8 2 + 109.0462 208.3 25 + 110.0289 92 11 + 121.0396 47.1 5 + 135.0269 362.3 44 + 152.0542 8154.3 999 + 153.0702 30 3 + 154.0408 16 1 + 194.0266 16.4 2 + 232.0852 59.1 7 + 259.0406 8.4 1 + 348.0741 72.8 8 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101201_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101201_FB57.txt new file mode 100644 index 00000000000..b01d20d08e7 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101201_FB57.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101201_FB57 +RECORD_TITLE: PHOSPHOSERINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1012 +CH$NAME: PHOSPHOSERINE +CH$NAME: (2S)-2-amino-3-phosphonooxypropanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C3H8NO6P +CH$EXACT_MASS: 185.0089 +CH$SMILES: N[C@@H](COP(O)(O)=O)C(O)=O +CH$IUPAC: InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1 +CH$LINK: CAS 407-41-0 +CH$LINK: CHEBI 15811 +CH$LINK: KEGG C01005 +CH$LINK: PUBCHEM CID:68841 +CH$LINK: INCHIKEY BZQFBWGGLXLEPQ-REOHCLBHSA-N +CH$LINK: CHEMSPIDER 62074 +CH$LINK: COMPTOX DTXSID1046348 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-990 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.354 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 186.0162 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 19301 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-9000000000-eddd3914d2c9dd0c8030 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0334 C2H4N+ 1 42.0338 -9.66 + 70.0295 C3H4NO+ 1 70.0287 10.42 + 88.0353 H8O5+ 1 88.0366 -14.92 + 95.0218 CH5NO4+ 1 95.0213 5.54 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 42.0334 1062.1 999 + 70.0295 250 235 + 88.0353 83.1 78 + 95.0218 3 2 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101202_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101202_EF88.txt new file mode 100644 index 00000000000..07f848faa86 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101202_EF88.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101202_EF88 +RECORD_TITLE: N-ACETYLASPARTATE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1012 +CH$NAME: N-ACETYLASPARTATE +CH$NAME: N-Acetyl-L-aspartic acid +CH$NAME: (2S)-2-acetamidobutanedioic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C6H9NO5 +CH$EXACT_MASS: 175.0481 +CH$SMILES: CC(=O)N[C@@H](CC(O)=O)C(O)=O +CH$IUPAC: InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 +CH$LINK: CAS 997-55-7 +CH$LINK: CHEBI 21547 +CH$LINK: KEGG C01042 +CH$LINK: PUBCHEM CID:65065 +CH$LINK: INCHIKEY OTCCIMWXFLJLIA-BYPYZUCNSA-N +CH$LINK: CHEMSPIDER 58576 +CH$LINK: COMPTOX DTXSID40897219 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.254 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 922.0098 +MS$FOCUSED_ION: PRECURSOR_M/Z 176.0553 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 44552 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00dr-9100000000-c12ad42a3c6a3b082451 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 1.19 + 43.0179 C2H3O+ 1 43.0178 2.02 + 46.0285 CH4NO+ 1 46.0287 -6.23 + 53.0011 C3HO+ 1 53.0022 -21.24 + 70.0298 C3H4NO+ 1 70.0287 14.8 + 72.0006 C6+ 1 71.9995 15.94 + 74.0234 C2H4NO2+ 1 74.0237 -2.87 + 88.0389 C3H6NO2+ 1 88.0393 -5.16 + 98.0223 CH6O5+ 2 98.021 13.53 + 116.0321 C4H6NO3+ 1 116.0342 -17.97 + 134.0449 C4H8NO4+ 1 134.0448 1.23 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 41.0386 16.2 11 + 43.0179 425.9 312 + 46.0285 380 279 + 53.0011 95.2 69 + 70.0298 596.7 438 + 72.0006 8.1 5 + 74.0234 1360.4 999 + 88.0389 1312.1 963 + 98.0223 85.3 62 + 116.0321 562.1 412 + 134.0449 65.5 48 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101202_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101202_F638.txt new file mode 100644 index 00000000000..40f1c540a55 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101202_F638.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101202_F638 +RECORD_TITLE: N-ACETYLASPARTATE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.15 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1012 +CH$NAME: N-ACETYLASPARTATE +CH$NAME: N-Acetyl-L-aspartic acid +CH$NAME: (2S)-2-acetamidobutanedioic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C6H9NO5 +CH$EXACT_MASS: 175.0481 +CH$SMILES: CC(=O)N[C@@H](CC(O)=O)C(O)=O +CH$IUPAC: InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 +CH$LINK: CAS 997-55-7 +CH$LINK: CHEBI 21547 +CH$LINK: KEGG C01042 +CH$LINK: PUBCHEM CID:65065 +CH$LINK: INCHIKEY OTCCIMWXFLJLIA-BYPYZUCNSA-N +CH$LINK: CHEMSPIDER 58576 +CH$LINK: COMPTOX DTXSID40897219 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-969 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.251 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 922.0098 +MS$FOCUSED_ION: PRECURSOR_M/Z 176.0553 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 77333 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0080-9400000000-42e17a1ab10f1c053ecf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0185 C2H3O+ 1 43.0178 16.26 + 46.0285 CH4NO+ 1 46.0287 -6.19 + 60.0446 C2H6NO+ 1 60.0444 4.33 + 70.028 C3H4NO+ 1 70.0287 -10.92 + 74.023 C2H4NO2+ 1 74.0237 -8.46 + 88.0378 H8O5+ 2 88.0366 12.82 + 98.0198 CH6O5+ 1 98.021 -11.48 + 116.0321 C4H6NO3+ 1 116.0342 -18.12 + 134.0418 C4H8NO4+ 1 134.0448 -21.99 + 158.0414 C6H8NO4+ 1 158.0448 -21.52 + 176.0546 C6H10NO5+ 1 176.0553 -4.06 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 43.0185 660.7 235 + 46.0285 408.9 145 + 60.0446 159.3 56 + 70.028 369.6 131 + 74.023 1902 677 + 88.0378 2802.7 999 + 98.0198 15 5 + 116.0321 1019.4 363 + 134.0418 1467.5 523 + 158.0414 533.5 190 + 176.0546 73.4 26 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101202_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101202_FB57.txt new file mode 100644 index 00000000000..978a506ad3c --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101202_FB57.txt @@ -0,0 +1,91 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101202_FB57 +RECORD_TITLE: DEOXYGUANOSINEMONOPHOSPHATE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1012 +CH$NAME: DEOXYGUANOSINEMONOPHOSPHATE +CH$NAME: CID 65059 +CH$NAME: [(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H14N5O7P +CH$EXACT_MASS: 347.0631 +CH$SMILES: NC1=NC2=C(N=CN2[C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)C(=O)N1 +CH$IUPAC: InChI=1S/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1 +CH$LINK: CAS 902-04-5 +CH$LINK: CHEBI 16192 +CH$LINK: KEGG C00362 +CH$LINK: PUBCHEM CID:65059 +CH$LINK: INCHIKEY LTFMZDNNPPEQNG-KVQBGUIXSA-N +CH$LINK: CHEMSPIDER 58570 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-997 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.284 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 348.0704 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 49946 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udr-2900000000-569c3d69a0a814f2ef01 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.1114 CH15O+ 1 43.1117 -6.82 + 55.0313 H8OP+ 1 55.0307 10.17 + 80.0229 H4N2O3+ 2 80.0216 15.21 + 81.0339 CH8NOP+ 3 81.0338 1.8 + 103.099 C5H13NO+ 3 103.0992 -1.44 + 107.0317 CH5N3O3+ 2 107.0325 -7.76 + 109.046 CH7N3O3+ 1 109.0482 -20.53 + 110.0342 C4H4N3O+ 5 110.0349 -6.08 + 118.0152 C4N5+ 5 118.0148 3.35 + 121.0478 C2H7N3O3+ 3 121.0482 -3.17 + 134.0476 C7H6N2O+ 6 134.0475 1.13 + 135.0299 C5H3N4O+ 7 135.0301 -1.59 + 152.0569 C5H6N5O+ 7 152.0567 1.48 + 157.975 C3HN3O3P+ 4 157.975 -0.19 + 161.0044 C8H4NOP+ 5 161.0025 11.51 + 161.0568 C3H14O5P+ 9 161.0573 -3.64 + 192.9572 C7NO4P+ 2 192.9559 6.47 + 200.9873 C4HN4O6+ 6 200.9891 -8.97 + 205.1108 C10H13N4O+ 2 205.1084 11.87 + 247.0691 C9H13NO7+ 5 247.0687 1.8 + 255.0365 C4H10N5O6P+ 5 255.0363 0.79 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 43.1114 4.2 2 + 55.0313 149.8 71 + 80.0229 187.8 90 + 81.0339 889.3 427 + 103.099 38.1 18 + 107.0317 25.2 12 + 109.046 37.1 17 + 110.0342 481.3 231 + 118.0152 4.4 2 + 121.0478 2.1 1 + 134.0476 163.5 78 + 135.0299 1686.5 810 + 152.0569 2078.9 999 + 157.975 11.2 5 + 161.0044 36.1 17 + 161.0568 12.8 6 + 192.9572 15.1 7 + 200.9873 55.5 26 + 205.1108 33.2 15 + 247.0691 7.2 3 + 255.0365 20 9 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101206_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101206_FB57.txt new file mode 100644 index 00000000000..3874aa411ba --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101206_FB57.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101206_FB57 +RECORD_TITLE: N-ACETYLASPARTATE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1012 +CH$NAME: N-ACETYLASPARTATE +CH$NAME: N-Acetyl-L-aspartic acid +CH$NAME: (2S)-2-acetamidobutanedioic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C6H9NO5 +CH$EXACT_MASS: 175.0481 +CH$SMILES: CC(=O)N[C@@H](CC(O)=O)C(O)=O +CH$IUPAC: InChI=1S/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1 +CH$LINK: CAS 997-55-7 +CH$LINK: CHEBI 21547 +CH$LINK: KEGG C01042 +CH$LINK: PUBCHEM CID:65065 +CH$LINK: INCHIKEY OTCCIMWXFLJLIA-BYPYZUCNSA-N +CH$LINK: CHEMSPIDER 58576 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-951 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.249 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 922.0098 +MS$FOCUSED_ION: PRECURSOR_M/Z 176.0553 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15499 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00dm-9000000000-a396945cec1d76480ac5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0486 C2H6N+ 1 44.0495 -19.06 + 44.9968 CHO2+ 1 44.9971 -6.2 + 46.0282 CH4NO+ 1 46.0287 -11.7 + 70.025 H6O4+ 1 70.0261 -15.08 + 74.023 C2H4NO2+ 1 74.0237 -9.18 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 44.0486 116.9 564 + 44.9968 65.3 315 + 46.0282 207 999 + 70.025 169.2 816 + 74.023 136.6 659 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101301_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101301_EF88.txt new file mode 100644 index 00000000000..6fe755e45f7 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101301_EF88.txt @@ -0,0 +1,93 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101301_EF88 +RECORD_TITLE: THEOPHYLLINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.10 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1013 +CH$NAME: THEOPHYLLINE +CH$NAME: 1,3-dimethyl-7H-purine-2,6-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C7H8N4O2 +CH$EXACT_MASS: 180.0647 +CH$SMILES: CN1C2=C(NC=N2)C(=O)N(C)C1=O +CH$IUPAC: InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3H,1-2H3,(H,8,9) +CH$LINK: CAS 58-55-9 +CH$LINK: CHEBI 28177 +CH$LINK: KEGG C07130 +CH$LINK: PUBCHEM CID:2153 +CH$LINK: INCHIKEY ZFXYFBGIUFBOJW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 2068 +CH$LINK: COMPTOX DTXSID5021336 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-998 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.252 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 181.0721 +MS$FOCUSED_ION: PRECURSOR_M/Z 181.072 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1647001 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00di-6900000000-dbc0fd5bdc3b36ac4cdf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0341 C2H4N+ 1 42.0338 6.54 + 55.0287 C2H3N2+ 1 55.0291 -6.17 + 57.0446 C2H5N2+ 1 57.0447 -2.93 + 66.0326 C4H4N+ 1 66.0338 -19.12 + 67.0281 C3H3N2+ 1 67.0291 -13.92 + 69.0441 C3H5N2+ 1 69.0447 -9.25 + 81.0445 C4H5N2+ 1 81.0447 -2.48 + 82.0541 C4H6N2+ 1 82.0525 18.42 + 83.0227 C3H3N2O+ 1 83.024 -14.98 + 93.0437 C5H5N2+ 1 93.0447 -11 + 94.0377 C4H4N3+ 1 94.04 -24.27 + 96.0542 C4H6N3+ 1 96.0556 -15.14 + 109.0248 C4H3N3O+ 1 109.0271 -20.76 + 120.0533 C6H6N3+ 1 120.0556 -19.37 + 123.0421 C5H5N3O+ 2 123.0427 -5.31 + 124.0489 C5H6N3O+ 2 124.0505 -13.59 + 137.0802 C6H9N4+ 1 137.0822 -14.56 + 139.0358 C5H5N3O2+ 1 139.0376 -13.5 + 149.0439 C6H5N4O+ 1 149.0458 -12.99 + 152.0442 C6H6N3O2+ 1 152.0455 -8.08 + 163.0591 C7H7N4O+ 1 163.0614 -14.56 + 181.0694 C7H9N4O2+ 1 181.072 -14.15 +PK$NUM_PEAK: 22 +PK$PEAK: m/z int. rel.int. + 42.0341 30249 329 + 55.0287 653.3 7 + 57.0446 303.5 3 + 66.0326 375.7 4 + 67.0281 553.6 6 + 69.0441 27450.1 299 + 81.0445 1529.2 16 + 82.0541 170.4 1 + 83.0227 2065.9 22 + 93.0437 1183.6 12 + 94.0377 2020.8 22 + 96.0542 29232.8 318 + 109.0248 2281.9 24 + 120.0533 881.8 9 + 123.0421 117.8 1 + 124.0489 91604.5 999 + 137.0802 3407.8 37 + 139.0358 133 1 + 149.0439 510.9 5 + 152.0442 178.6 1 + 163.0591 456.7 4 + 181.0694 29781.5 324 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101301_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101301_F638.txt new file mode 100644 index 00000000000..4d6065d4d41 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101301_F638.txt @@ -0,0 +1,128 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101301_F638 +RECORD_TITLE: S-ADENOSYLHOMOCYSTEINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1013 +CH$NAME: S-ADENOSYLHOMOCYSTEINE +CH$NAME: S-adenosyl-L-homocysteine +CH$NAME: (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C14H20N6O5S +CH$EXACT_MASS: 384.1216 +CH$SMILES: N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)=O +CH$IUPAC: InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 +CH$LINK: CAS 979-92-0 +CH$LINK: CHEBI 57856 +CH$LINK: KEGG C00021 +CH$LINK: PUBCHEM CID:439155 +CH$LINK: INCHIKEY ZJUKTBDSGOFHSH-WFMPWKQPSA-N +CH$LINK: CHEMSPIDER 388301 +CH$LINK: COMPTOX DTXSID30895860 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-1000 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.214 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 385.1289 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 769555 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0019-1901000000-1ba0bbf4c58609a4d2ad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 57.0318 CH3N3+ 1 57.0321 -5.32 + 58.0623 H10O3+ 1 58.0624 -3 + 59.0521 H11OS+ 1 59.0525 -6.39 + 61.0105 C2H5S+ 1 61.0106 -2.24 + 62.0599 C2H8NO+ 2 62.06 -2.74 + 65.0128 C3HN2+ 1 65.0134 -10.24 + 67.0306 C3H3N2+ 1 67.0291 22.15 + 85.0669 H11N3S+ 2 85.0668 1.26 + 88.0206 C3H6NS+ 2 88.0215 -10.71 + 90.0343 H10O3S+ 2 90.0345 -2.08 + 92.0289 C3H8OS+ 2 92.029 -1.68 + 94.0401 C4H4N3+ 2 94.04 1.06 + 97.0277 C3H3N3O+ 3 97.0271 6.6 + 99.0424 C3H5N3O+ 4 99.0427 -2.79 + 102.0356 CH10O3S+ 3 102.0345 10.4 + 102.086 H12N3O3+ 1 102.0873 -12.52 + 109.0492 C3H9O4+ 3 109.0495 -3.02 + 117.0904 C6H13O2+ 4 117.091 -5.26 + 118.0277 C5H2N4+ 4 118.0274 2.96 + 119.0327 C2H5N3O3+ 4 119.0325 1.18 + 123.1091 CH17NO5+ 3 123.1101 -8.15 + 134.0253 C2H6N4OS+ 5 134.0257 -2.93 + 136.0601 C4H10NO4+ 4 136.0604 -2.57 + 137.061 CH9N6S+ 6 137.0604 4.1 + 148.044 C5H10NO2S+ 3 148.0427 8.94 + 168.0463 C6H8N4S+ 8 168.0464 -0.56 + 175.1274 C2H17N5O4+ 6 175.1275 -0.64 + 186.0458 C7H10N2O2S+ 7 186.0457 0.52 + 190.0525 C13H6N2+ 9 190.0525 -0.49 + 199.1301 C7H15N6O+ 9 199.1302 -0.28 + 202.0984 C5H18N2O4S+ 11 202.0982 1.06 + 214.0604 C3H12N5O4S+ 10 214.0605 -0.37 + 220.061 C11H10NO4+ 9 220.0604 2.74 + 232.0584 C2H12N6O5S+ 10 232.0584 -0.39 + 233.1715 C8H21N6O2+ 2 233.1721 -2.41 + 250.0724 C13H8N5O+ 7 250.0723 0.17 + 253.0582 C12H7N5O2+ 8 253.0594 -4.68 + 265.1602 C8H21N6O4+ 3 265.1619 -6.31 + 385.1263 C14H21N6O5S+ 1 385.1289 -6.72 +PK$NUM_PEAK: 39 +PK$PEAK: m/z int. rel.int. + 57.0318 84.6 2 + 58.0623 106.5 2 + 59.0521 78.5 1 + 61.0105 215.3 5 + 62.0599 66.5 1 + 65.0128 43.7 1 + 67.0306 177.6 4 + 85.0669 93.4 2 + 88.0206 7705.6 184 + 90.0343 149.4 3 + 92.0289 49.8 1 + 94.0401 112.5 2 + 97.0277 620 14 + 99.0424 1087.2 26 + 102.0356 203.7 4 + 102.086 161.6 3 + 109.0492 73.1 1 + 117.0904 90.8 2 + 118.0277 110.2 2 + 119.0327 196.2 4 + 123.1091 93.6 2 + 134.0253 36983.8 885 + 136.0601 41747.6 999 + 137.061 488.6 11 + 148.044 232.3 5 + 168.0463 85.4 2 + 175.1274 95 2 + 186.0458 100.6 2 + 190.0525 45.2 1 + 199.1301 112 2 + 202.0984 113 2 + 214.0604 169.1 4 + 220.061 48.2 1 + 232.0584 393.8 9 + 233.1715 64.5 1 + 250.0724 6383.9 152 + 253.0582 42 1 + 265.1602 149 3 + 385.1263 10744.8 257 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101301_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101301_FB57.txt new file mode 100644 index 00000000000..3e0553e8dea --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101301_FB57.txt @@ -0,0 +1,136 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101301_FB57 +RECORD_TITLE: S-ADENOSYLHOMOCYSTEINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1013 +CH$NAME: S-ADENOSYLHOMOCYSTEINE +CH$NAME: S-adenosyl-L-homocysteine +CH$NAME: (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C14H20N6O5S +CH$EXACT_MASS: 384.1216 +CH$SMILES: N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)=O +CH$IUPAC: InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 +CH$LINK: CAS 979-92-0 +CH$LINK: CHEBI 57856 +CH$LINK: KEGG C00021 +CH$LINK: PUBCHEM CID:439155 +CH$LINK: INCHIKEY ZJUKTBDSGOFHSH-WFMPWKQPSA-N +CH$LINK: CHEMSPIDER 388301 +CH$LINK: COMPTOX DTXSID30895860 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-996 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.185 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 385.1289 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 409701 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-9800000000-f026c0bc58b20981f923 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0493 C2H6N+ 1 44.0495 -3.42 + 56.0478 H8O3+ 1 56.0468 17.45 + 61.0086 C5H+ 1 61.0073 22.39 + 62.0049 CH4NS+ 1 62.0059 -16.45 + 65.0157 H5N2S+ 1 65.0168 -16.41 + 67.029 C3H3N2+ 1 67.0291 -1.49 + 69.0312 C2H3N3+ 1 69.0321 -13.72 + 74.0236 C2H4NO2+ 2 74.0237 -0.41 + 76.0208 C2H6NS+ 1 76.0215 -9.24 + 79.0528 C6H7+ 1 79.0542 -18.58 + 81.0676 CH9N2O2+ 1 81.0659 21.89 + 84.0843 C2H14NS+ 1 84.0841 1.23 + 88.0202 H8O3S+ 3 88.0189 14.79 + 89.1159 H15N3O2+ 2 89.1159 -0.08 + 90.0354 H10O3S+ 3 90.0345 9.27 + 92.022 CH4N2O3+ 2 92.0216 4.34 + 94.038 CH6N2O3+ 2 94.0373 7.08 + 96.0775 C3H12O3+ 2 96.0781 -6.2 + 97.0279 C5H5O2+ 3 97.0284 -5.7 + 98.055 H8N3O3+ 2 98.056 -10.32 + 99.0321 C4H5NO2+ 2 99.0315 6.35 + 101.0223 C2H3N3O2+ 3 101.022 2.93 + 102.0334 C7H4N+ 3 102.0338 -3.76 + 102.09 C3H10N4+ 3 102.09 0.39 + 103.1413 H17N5O+ 2 103.1428 -14.41 + 105.0663 C3H9N2O2+ 2 105.0659 3.8 + 109.0446 C2H9N2OS+ 1 109.043 14.89 + 119.0326 C2H5N3O3+ 4 119.0325 0.79 + 134.0247 CH10O5S+ 5 134.0243 2.71 + 136.0592 C2H8N4O3+ 3 136.0591 0.65 + 139.0266 C6H5NO3+ 5 139.0264 1.75 + 144.9992 C2HN4O4+ 3 144.9992 -0.18 + 152.0596 C2H10N5OS+ 6 152.0601 -3.01 + 160.0627 CH12N4O3S+ 8 160.0625 1.35 + 161.0353 C2H11NO5S+ 8 161.0352 0.47 + 172.0356 C5H6N3O4+ 8 172.0353 1.82 + 178.0694 C4H10N4O4+ 8 178.0697 -1.18 + 180.9681 CHN4O5S+ 2 180.9662 10.66 + 186.0701 C7H12N3OS+ 8 186.0696 2.68 + 202.0903 C9H16NO2S+ 7 202.0896 3.55 + 204.0694 C8H14NO3S+ 8 204.0689 2.35 + 212.052 C13H10NS+ 8 212.0528 -4.19 + 289.9688 C14N3O3S+ 2 289.9655 11.52 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 44.0493 212.9 7 + 56.0478 216.6 8 + 61.0086 484.9 18 + 62.0049 115.6 4 + 65.0157 103.1 3 + 67.029 74.5 2 + 69.0312 114.4 4 + 74.0236 46.1 1 + 76.0208 69.3 2 + 79.0528 59.2 2 + 81.0676 297.7 11 + 84.0843 126 4 + 88.0202 26820.3 999 + 89.1159 73.7 2 + 90.0354 140.1 5 + 92.022 273 10 + 94.038 333.1 12 + 96.0775 39 1 + 97.0279 265.5 9 + 98.055 204.4 7 + 99.0321 48.8 1 + 101.0223 34.6 1 + 102.0334 49.7 1 + 102.09 367.1 13 + 103.1413 34.6 1 + 105.0663 27.1 1 + 109.0446 124.4 4 + 119.0326 2615 97 + 134.0247 4650.9 173 + 136.0592 19665.2 732 + 139.0266 40 1 + 144.9992 40.4 1 + 152.0596 99 3 + 160.0627 36.1 1 + 161.0353 67.8 2 + 172.0356 150.7 5 + 178.0694 35.3 1 + 180.9681 35.2 1 + 186.0701 69.7 2 + 202.0903 90.6 3 + 204.0694 146.8 5 + 212.052 45.2 1 + 289.9688 40 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101302_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101302_FB57.txt new file mode 100644 index 00000000000..e2af755d16f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101302_FB57.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101302_FB57 +RECORD_TITLE: INOSINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1013 +CH$NAME: INOSINE +CH$NAME: CID 6021 +CH$NAME: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H12N4O5 +CH$EXACT_MASS: 268.08077 +CH$SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CNC2=O +CH$IUPAC: InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 +CH$LINK: CAS 58-63-9 +CH$LINK: CHEBI 17596 +CH$LINK: KEGG D00054 +CH$LINK: PUBCHEM CID:6021 +CH$LINK: INCHIKEY UGQMRVRMYYASKQ-KQYNXXCUSA-N +CH$LINK: CHEMSPIDER 5799 +CH$LINK: COMPTOX DTXSID2045993 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-987 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.222 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 137.0456 +MS$FOCUSED_ION: PRECURSOR_M/Z 269.088 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 716820 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-3900000000-823ae3b22ce03e83b427 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0179 C2H2N+ 1 40.0182 -7.87 + 41.0383 C3H5+ 1 41.0386 -6.03 + 43.0177 C2H3O+ 1 43.0178 -3.33 + 45.0324 H3N3+ 2 45.0321 6.16 + 55.0284 C2H3N2+ 1 55.0291 -11.91 + 57.0329 C3H5O+ 2 57.0335 -10.35 + 61.0275 H3N3O+ 2 61.0271 7.41 + 65.0118 H3NO3+ 1 65.0107 15.71 + 67.0286 C3H3N2+ 1 67.0291 -7.06 + 69.0322 C2H3N3+ 2 69.0321 0.27 + 71.0121 C3H3O2+ 2 71.0128 -8.87 + 73.0174 C2H3NO2+ 1 73.0158 21.73 + 82.0384 H6N2O3+ 2 82.0373 13.99 + 83.0245 C3H3N2O+ 1 83.024 6.42 + 85.0263 C2H3N3O+ 1 85.0271 -9.22 + 92.0219 CH4N2O3+ 1 92.0216 2.31 + 93.0045 CH3NO4+ 1 93.0057 -12.95 + 94.0378 CH6N2O3+ 2 94.0373 5.11 + 110.0318 CH6N2O4+ 1 110.0322 -3.85 + 119.0316 C2H5N3O3+ 2 119.0325 -7.51 + 120.0173 C2H4N2O4+ 2 120.0166 5.88 + 136.0016 C4N4O2+ 3 136.0016 0.15 + 137.0421 C2H7N3O4+ 2 137.0431 -7.71 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 40.0179 127 2 + 41.0383 442.7 9 + 43.0177 734.5 15 + 45.0324 1428 30 + 55.0284 5021.8 109 + 57.0329 1642.6 35 + 61.0275 507.4 11 + 65.0118 452.7 9 + 67.0286 1548.3 33 + 69.0322 494.6 10 + 71.0121 756.3 16 + 73.0174 67.5 1 + 82.0384 4951.5 107 + 83.0245 608.5 13 + 85.0263 183 3 + 92.0219 1186.4 25 + 93.0045 160.1 3 + 94.0378 5866.9 127 + 110.0318 16016.3 347 + 119.0316 13066.1 283 + 120.0173 1235.4 26 + 136.0016 49 1 + 137.0421 46019.3 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101303_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101303_EF88.txt new file mode 100644 index 00000000000..39fe5ac8bb4 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101303_EF88.txt @@ -0,0 +1,88 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101303_EF88 +RECORD_TITLE: INOSINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1013 +CH$NAME: INOSINE +CH$NAME: CID 6021 +CH$NAME: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H12N4O5 +CH$EXACT_MASS: 268.08077 +CH$SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CNC2=O +CH$IUPAC: InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 +CH$LINK: CAS 58-63-9 +CH$LINK: CHEBI 17596 +CH$LINK: KEGG D00054 +CH$LINK: PUBCHEM CID:6021 +CH$LINK: INCHIKEY UGQMRVRMYYASKQ-KQYNXXCUSA-N +CH$LINK: CHEMSPIDER 5799 +CH$LINK: COMPTOX DTXSID2045993 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-992 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.214 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 307.0436 +MS$FOCUSED_ION: PRECURSOR_M/Z 269.088 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 926331 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-0900000000-c6a4cd1bfa0d60ac43ee +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0177 C2H3O+ 1 43.0178 -2.31 + 53.0133 C2HN2+ 1 53.0134 -2.38 + 57.0336 C3H5O+ 2 57.0335 1.29 + 59.0491 C3H7O+ 2 59.0491 -1.4 + 61.0262 H3N3O+ 1 61.0271 -14.7 + 67.0277 H5NO3+ 2 67.0264 19.64 + 69.0312 C2H3N3+ 1 69.0321 -14.07 + 71.0119 CHN3O+ 2 71.0114 6.19 + 73.0268 CH3N3O+ 2 73.0271 -4.06 + 82.0388 C3H4N3+ 2 82.04 -13.8 + 85.0259 C2H3N3O+ 1 85.0271 -13.18 + 87.0425 C2H5N3O+ 2 87.0427 -2.55 + 92.0252 C6H4O+ 2 92.0257 -4.95 + 94.039 C4H4N3+ 3 94.04 -10.06 + 97.0258 C3H3N3O+ 2 97.0271 -12.74 + 110.0341 C4H4N3O+ 3 110.0349 -6.74 + 119.0329 C2H5N3O3+ 3 119.0325 2.6 + 137.0434 C2H7N3O4+ 3 137.0431 2.15 + 138.0446 C6H6N2O2+ 1 138.0424 16.44 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 43.0177 325.2 2 + 53.0133 112.8 1 + 57.0336 1533.4 13 + 59.0491 248.6 2 + 61.0262 190.5 1 + 67.0277 535.2 4 + 69.0312 290.7 2 + 71.0119 327.5 2 + 73.0268 367.5 3 + 82.0388 1115.7 10 + 85.0259 651.9 5 + 87.0425 141.3 1 + 92.0252 196.4 1 + 94.039 1849.2 16 + 97.0258 380.5 3 + 110.0341 3702.8 33 + 119.0329 3567.5 32 + 137.0434 110964.9 999 + 138.0446 500.8 4 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101303_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101303_F638.txt new file mode 100644 index 00000000000..08b2d3f5fd6 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101303_F638.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101303_F638 +RECORD_TITLE: INOSINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1013 +CH$NAME: INOSINE +CH$NAME: CID 6021 +CH$NAME: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H12N4O5 +CH$EXACT_MASS: 268.08077 +CH$SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CNC2=O +CH$IUPAC: InChI=1S/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1 +CH$LINK: CAS 58-63-9 +CH$LINK: CHEBI 17596 +CH$LINK: KEGG D00054 +CH$LINK: PUBCHEM CID:6021 +CH$LINK: INCHIKEY UGQMRVRMYYASKQ-KQYNXXCUSA-N +CH$LINK: CHEMSPIDER 5799 +CH$LINK: COMPTOX DTXSID2045993 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-985 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 137.0455 +MS$FOCUSED_ION: PRECURSOR_M/Z 269.088 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1013720 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-0900000000-198af6d5abdbd8e8e3d6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0186 C2H2N+ 1 40.0182 9.87 + 55.0282 C2H3N2+ 1 55.0291 -15.37 + 73.027 CH3N3O+ 2 73.0271 -1.21 + 82.0391 C3H4N3+ 2 82.04 -10.43 + 85.0276 C2H3N3O+ 2 85.0271 6.19 + 94.0425 C6H6O+ 1 94.0413 12.48 + 97.0284 C5H5O2+ 2 97.0284 0.17 + 110.0375 C6H6O2+ 2 110.0362 11.41 + 115.0393 C5H7O3+ 3 115.039 2.79 + 119.0368 C7H5NO+ 3 119.0366 2.02 + 120.0204 C7H4O2+ 2 120.0206 -1.53 + 133.0506 C6H5N4+ 4 133.0509 -1.82 + 137.0473 C7H7NO2+ 3 137.0471 1.51 + 269.0894 C10H13N4O5+ 1 269.088 4.87 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 40.0186 160.1 1 + 55.0282 470.8 3 + 73.027 159.1 1 + 82.0391 525.4 3 + 85.0276 226 1 + 94.0425 509.9 3 + 97.0284 225.5 1 + 110.0375 1285.8 9 + 115.0393 190 1 + 119.0368 973.5 7 + 120.0204 201.9 1 + 133.0506 366.2 2 + 137.0473 133793.2 999 + 269.0894 372.3 2 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101338_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101338_9EE2.txt new file mode 100644 index 00000000000..26e8187261f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101338_9EE2.txt @@ -0,0 +1,122 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101338_9EE2 +RECORD_TITLE: S-ADENOSYLHOMOCYSTEINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+Na]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1013 +CH$NAME: S-ADENOSYLHOMOCYSTEINE +CH$NAME: S-adenosyl-L-homocysteine +CH$NAME: (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C14H20N6O5S +CH$EXACT_MASS: 384.1216 +CH$SMILES: N[C@@H](CCSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C(N)N=CN=C12)C(O)=O +CH$IUPAC: InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1 +CH$LINK: CAS 979-92-0 +CH$LINK: CHEBI 57856 +CH$LINK: KEGG C00021 +CH$LINK: PUBCHEM CID:439155 +CH$LINK: INCHIKEY ZJUKTBDSGOFHSH-WFMPWKQPSA-N +CH$LINK: CHEMSPIDER 388301 +CH$LINK: COMPTOX DTXSID30895860 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-997 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.249 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 385.1286 +MS$FOCUSED_ION: PRECURSOR_M/Z 407.1108 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 71381 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0bt9-1917000000-f85bf33d22ea993cb86e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0224 HN5+ 2 71.0226 -3.7 + 81.0181 CH5O4+ 2 81.0182 -1.1 + 89.1392 H17N4O+ 2 89.1397 -5.35 + 90.0099 C6H2O+ 3 90.01 -1.78 + 90.0473 C7H6+ 1 90.0464 9.78 + 106.1407 H18N4O2+ 1 106.1424 -16.6 + 110.9882 C3HN3S+ 3 110.9886 -3.01 + 124.0339 C7H8S+ 3 124.0341 -1.64 + 128.9956 H5N2O4S+ 4 128.9965 -6.84 + 136.0599 C4H10NO4+ 4 136.0604 -4.19 + 138.0262 H4N5O4+ 4 138.0258 3.14 + 138.0655 C4H6N6+ 7 138.0648 4.76 + 156.0038 C4H2N3O4+ 6 156.004 -0.97 + 158.0394 C7H10O2S+ 5 158.0396 -1.37 + 158.1331 C4H20N3OS+ 3 158.1322 6.1 + 169.1116 C4H17N4OS+ 6 169.1118 -0.67 + 185.1133 C5H17N2O5+ 9 185.1132 0.56 + 207.1171 C8H19N2O2S+ 8 207.1162 4.37 + 207.1757 C12H21N3+ 1 207.173 13.03 + 215.9546 C10O4S+ 2 215.9512 15.91 + 224.1265 C10H16N4O2+ 8 224.1268 -1.34 + 225.1747 C11H21N4O+ 1 225.171 16.6 + 239.0828 C8H17NO5S+ 9 239.0822 2.73 + 254.0374 C11H6N6S+ 9 254.0369 2 + 254.1207 C13H20NO2S+ 8 254.1209 -0.84 + 263.0172 C8H3N6O5+ 8 263.0159 4.65 + 272.0282 C10H4N6O4+ 6 272.0289 -2.4 + 305.0828 C14H15N3O3S+ 5 305.0829 -0.28 + 313.0253 C13H7N5O3S+ 2 313.0264 -3.62 + 330.0764 C10H14N6O5S+ 3 330.0741 7.03 + 330.9977 C12H5N5O5S+ 1 331.0006 -8.67 + 346.078 C14H14N6O3S+ 1 346.0843 -18.07 + 352.0519 C12H12N6O5S+ 1 352.0584 -18.47 + 362.0825 C14H14N6O4S+ 1 362.0792 9.13 + 363.0942 C14H15N6O4S+ 1 363.087 19.91 + 364.9726 C14HN6O5S+ 1 364.9724 0.58 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 71.0224 12.1 14 + 81.0181 82.5 95 + 89.1392 12.6 14 + 90.0099 46.1 53 + 90.0473 6 7 + 106.1407 14 16 + 110.9882 11.6 13 + 124.0339 25 29 + 128.9956 48.2 56 + 136.0599 98.8 114 + 138.0262 11.2 13 + 138.0655 2.1 2 + 156.0038 125 145 + 158.0394 828.2 963 + 158.1331 46.2 53 + 169.1116 15.1 17 + 185.1133 75.8 88 + 207.1171 29.6 34 + 207.1757 4.4 5 + 215.9546 9.2 10 + 224.1265 3 3 + 225.1747 8 9 + 239.0828 6.1 7 + 254.0374 47.5 55 + 254.1207 4 4 + 263.0172 2.1 2 + 272.0282 46 53 + 305.0828 29 33 + 313.0253 4 4 + 330.0764 8 9 + 330.9977 25.4 29 + 346.078 11 12 + 352.0519 13.2 15 + 362.0825 859 999 + 363.0942 62.1 72 + 364.9726 6.4 7 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101401_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101401_EF88.txt new file mode 100644 index 00000000000..54bef7f53e8 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101401_EF88.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101401_EF88 +RECORD_TITLE: METHIONINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1014 +CH$NAME: METHIONINE +CH$NAME: (2S)-2-amino-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H11NO2S +CH$EXACT_MASS: 149.05105 +CH$SMILES: CSCC[C@H](N)C(O)=O +CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 +CH$LINK: CAS 63-68-3 +CH$LINK: CHEBI 16643 +CH$LINK: KEGG D00019 +CH$LINK: PUBCHEM CID:6137 +CH$LINK: INCHIKEY FFEARJCKVFRZRR-BYPYZUCNSA-N +CH$LINK: CHEMSPIDER 5907 +CH$LINK: COMPTOX DTXSID5040548 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-992 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 150.0583 +MS$FOCUSED_ION: PRECURSOR_M/Z 150.0583 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 630184 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-08fr-9000000000-c6abde414c72af7b5245 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0383 C3H5+ 1 41.0386 -5.72 + 44.0498 C2H6N+ 1 44.0495 6.56 + 44.9787 CHS+ 1 44.9793 -14.2 + 45.0328 C2H5O+ 1 45.0335 -15.34 + 45.9876 CH2S+ 1 45.9872 8.24 + 46.0288 CH4NO+ 1 46.0287 0.84 + 49.0099 CH5S+ 1 49.0106 -15.58 + 53.0381 C4H5+ 1 53.0386 -8.56 + 56.0491 C3H6N+ 1 56.0495 -6.67 + 58.9942 C2H3S+ 1 58.995 -13.23 + 61.0103 C2H5S+ 1 61.0106 -5.58 + 62.0377 C2H6O2+ 1 62.0362 24.31 + 75.9944 C5O+ 1 75.9944 0.29 + 84.044 C4H6NO+ 1 84.0444 -4.24 + 85.0278 C4H5O2+ 1 85.0284 -7.45 + 87.0256 C4H7S+ 1 87.0263 -8.46 + 102.0533 C4H8NO2+ 1 102.055 -15.99 + 104.0508 C4H10NS+ 1 104.0528 -19.29 + 150.0598 C5H12NO2S+ 1 150.0583 9.7 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 41.0383 320.8 8 + 44.0498 680.4 18 + 44.9787 793.3 21 + 45.0328 750.2 20 + 45.9876 799.3 21 + 46.0288 511.8 14 + 49.0099 240.6 6 + 53.0381 268.1 7 + 56.0491 33396.1 917 + 58.9942 384.1 10 + 61.0103 36367.4 999 + 62.0377 46.9 1 + 75.9944 75.3 2 + 84.044 1243.9 34 + 85.0278 522.5 14 + 87.0256 2573 70 + 102.0533 1124.4 30 + 104.0508 2279 62 + 150.0598 157.2 4 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101401_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101401_F638.txt new file mode 100644 index 00000000000..04010f925cc --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101401_F638.txt @@ -0,0 +1,99 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101401_F638 +RECORD_TITLE: METHIONINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1014 +CH$NAME: METHIONINE +CH$NAME: (2S)-2-amino-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H11NO2S +CH$EXACT_MASS: 149.05105 +CH$SMILES: CSCC[C@H](N)C(O)=O +CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 +CH$LINK: CAS 63-68-3 +CH$LINK: CHEBI 16643 +CH$LINK: KEGG D00019 +CH$LINK: PUBCHEM CID:6137 +CH$LINK: INCHIKEY FFEARJCKVFRZRR-BYPYZUCNSA-N +CH$LINK: CHEMSPIDER 5907 +CH$LINK: COMPTOX DTXSID5040548 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-990 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 150.0583 +MS$FOCUSED_ION: PRECURSOR_M/Z 150.0583 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1004327 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0r00-9600000000-6b5e612998c71b0887ad +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0389 C3H5+ 1 41.0386 8.91 + 44.0496 C2H6N+ 1 44.0495 1.81 + 44.9798 CHS+ 1 44.9793 10.93 + 45.9873 CH2S+ 1 45.9872 2.62 + 46.0278 CH4NO+ 1 46.0287 -19.65 + 49.0106 CH5S+ 1 49.0106 -0.15 + 53.0376 C4H5+ 1 53.0386 -18.7 + 56.0495 C3H6N+ 1 56.0495 -0.38 + 58.9944 C2H3S+ 1 58.995 -9.39 + 61.0103 C2H5S+ 1 61.0106 -5.25 + 65.0385 C5H5+ 1 65.0386 -0.76 + 65.9996 H4NOS+ 1 66.0008 -17.96 + 70.0651 C4H8N+ 1 70.0651 -1.03 + 72.0012 C3H4S+ 1 72.0028 -22.89 + 75.0255 C3H7S+ 1 75.0263 -10.7 + 77.0057 C2H5OS+ 1 77.0056 1.22 + 84.0435 C4H6NO+ 1 84.0444 -10.64 + 85.0264 C4H5O2+ 1 85.0284 -24.06 + 87.0248 C4H7S+ 1 87.0263 -17.56 + 88.0746 C4H10NO+ 1 88.0757 -12.44 + 102.0538 C4H8NO2+ 1 102.055 -11.72 + 104.0522 C4H10NS+ 1 104.0528 -6.27 + 115.0212 C5H7OS+ 1 115.0212 -0.03 + 133.0301 C5H9O2S+ 1 133.0318 -12.4 + 150.0569 C5H12NO2S+ 1 150.0583 -9.22 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 41.0389 170.3 3 + 44.0496 357 8 + 44.9798 760.7 17 + 45.9873 182.3 4 + 46.0278 315.1 7 + 49.0106 359.5 8 + 53.0376 420.9 9 + 56.0495 44280.6 999 + 58.9944 603.1 13 + 61.0103 27740.8 625 + 65.0385 187.2 4 + 65.9996 47.2 1 + 70.0651 493.7 11 + 72.0012 261.4 5 + 75.0255 465.8 10 + 77.0057 400.5 9 + 84.0435 1038.4 23 + 85.0264 717.1 16 + 87.0248 3523.7 79 + 88.0746 109.8 2 + 102.0538 6357.1 143 + 104.0522 24318.1 548 + 115.0212 63.4 1 + 133.0301 18913.9 426 + 150.0569 6678.4 150 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101401_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101401_FB57.txt new file mode 100644 index 00000000000..1f13e1d6397 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101401_FB57.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101401_FB57 +RECORD_TITLE: METHIONINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1014 +CH$NAME: METHIONINE +CH$NAME: (2S)-2-amino-4-methylsulfanylbutanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H11NO2S +CH$EXACT_MASS: 149.05105 +CH$SMILES: CSCC[C@H](N)C(O)=O +CH$IUPAC: InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1 +CH$LINK: CAS 63-68-3 +CH$LINK: CHEBI 16643 +CH$LINK: KEGG D00019 +CH$LINK: PUBCHEM CID:6137 +CH$LINK: INCHIKEY FFEARJCKVFRZRR-BYPYZUCNSA-N +CH$LINK: CHEMSPIDER 5907 +CH$LINK: COMPTOX DTXSID5040548 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-988 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.254 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 150.0582 +MS$FOCUSED_ION: PRECURSOR_M/Z 150.0583 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 172787 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-08fr-9000000000-8ba6905c122f8c2f82a0 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0336 C2H4N+ 1 42.0338 -6.13 + 44.9786 CHS+ 1 44.9793 -17.73 + 45.0333 C2H5O+ 1 45.0335 -3.28 + 45.9873 CH2S+ 1 45.9872 2.41 + 46.994 CH3S+ 1 46.995 -21.62 + 49.0115 CH5S+ 1 49.0106 17.44 + 51.0229 C4H3+ 1 51.0229 -1.24 + 54.0367 H8NS+ 1 54.0372 -9.97 + 55.0416 C3H5N+ 1 55.0417 -1.29 + 56.0489 C3H6N+ 1 56.0495 -9.9 + 58.9946 C2H3S+ 1 58.995 -7.58 + 60.0024 C2H4S+ 1 60.0028 -7.83 + 61.0102 C2H5S+ 1 61.0106 -7.66 + 66.0358 CH8NS+ 1 66.0372 -20.58 + 67.0744 C2H11O2+ 1 67.0754 -13.64 + 70.064 C4H8N+ 1 70.0651 -15.88 + 70.9933 C3H3S+ 1 70.995 -24.26 + 74.0236 C2H4NO2+ 1 74.0237 -1.12 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 42.0336 356.6 30 + 44.9786 555.3 47 + 45.0333 245.3 20 + 45.9873 1472.9 125 + 46.994 643 54 + 49.0115 109.9 9 + 51.0229 76.2 6 + 54.0367 61.2 5 + 55.0416 81.9 6 + 56.0489 6941.1 592 + 58.9946 309.1 26 + 60.0024 57.7 4 + 61.0102 11699.4 999 + 66.0358 13 1 + 67.0744 14.3 1 + 70.064 28 2 + 70.9933 439.1 37 + 74.0236 300.6 25 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101402_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101402_EF88.txt new file mode 100644 index 00000000000..8bcb055f741 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101402_EF88.txt @@ -0,0 +1,99 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101402_EF88 +RECORD_TITLE: S-CARBOXYMETHYLCYSTEINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1014 +CH$NAME: S-CARBOXYMETHYLCYSTEINE +CH$NAME: Rhinathiol +CH$NAME: 2-amino-3-(carboxymethylsulfanyl)propanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H9NO4S +CH$EXACT_MASS: 179.0252 +CH$SMILES: NC(CSCC(O)=O)C(O)=O +CH$IUPAC: InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +CH$LINK: CAS 638-23-3 +CH$LINK: KEGG D06393 +CH$LINK: PUBCHEM CID:1080 +CH$LINK: INCHIKEY GBFLZEXEOZUWRN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1050 +CH$LINK: COMPTOX DTXSID9022738 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-991 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.222 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 180.0325 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 104261 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-01p9-9100000000-0eb635e0e3c822e14987 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0347 C2H4N+ 1 42.0338 19.87 + 46.9952 CH3S+ 1 46.995 5.16 + 58.9945 C2H3S+ 1 58.995 -8.04 + 61.0108 C2H5S+ 1 61.0106 2.03 + 62.9903 CH3OS+ 1 62.9899 6.83 + 71.0141 C3H3O2+ 1 71.0128 18.74 + 71.0729 C4H9N+ 1 71.073 -0.97 + 73.0096 C3H5S+ 1 73.0106 -13.71 + 74.005 C2H4NS+ 1 74.0059 -12.28 + 76.0223 C2H6NS+ 1 76.0215 10.32 + 82.0628 C2H10O3+ 1 82.0624 4.77 + 86.9883 C3H3OS+ 1 86.9899 -18.34 + 88.0224 C3H6NS+ 1 88.0215 9.55 + 89.0052 C3H5OS+ 1 89.0056 -4.29 + 91.0438 C3H9NS+ 1 91.045 -13.26 + 91.9878 C5O2+ 1 91.9893 -15.72 + 92.9961 C5HO2+ 1 92.9971 -10.98 + 99.0257 C5H7S+ 1 99.0263 -6.47 + 102.9828 C3H3O2S+ 1 102.9848 -20.15 + 103.0635 C4H9NO2+ 1 103.0628 7.29 + 104.9997 C3H5O2S+ 1 105.0005 -7.05 + 116.0137 CH8O4S+ 2 116.0138 -1.05 + 116.9993 C4H5O2S+ 1 117.0005 -9.82 + 135.0525 C4H9NO4+ 1 135.0526 -0.61 + 163.0021 C5H7O4S+ 1 163.006 -23.48 +PK$NUM_PEAK: 25 +PK$PEAK: m/z int. rel.int. + 42.0347 52.1 19 + 46.9952 469.2 171 + 58.9945 751.8 274 + 61.0108 2709.4 990 + 62.9903 204.9 74 + 71.0141 111.5 40 + 71.0729 10 3 + 73.0096 407.7 148 + 74.005 1433.4 523 + 76.0223 71 25 + 82.0628 74.4 27 + 86.9883 762.1 278 + 88.0224 1022.5 373 + 89.0052 2733.9 999 + 91.0438 48.3 17 + 91.9878 4 1 + 92.9961 63.3 23 + 99.0257 6.2 2 + 102.9828 382.3 139 + 103.0635 35.2 12 + 104.9997 204.3 74 + 116.0137 305.9 111 + 116.9993 466.1 170 + 135.0525 13.1 4 + 163.0021 78 28 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101402_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101402_F638.txt new file mode 100644 index 00000000000..f91a76da792 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101402_F638.txt @@ -0,0 +1,95 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101402_F638 +RECORD_TITLE: S-CARBOXYMETHYLCYSTEINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1014 +CH$NAME: S-CARBOXYMETHYLCYSTEINE +CH$NAME: Rhinathiol +CH$NAME: 2-amino-3-(carboxymethylsulfanyl)propanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H9NO4S +CH$EXACT_MASS: 179.0252 +CH$SMILES: NC(CSCC(O)=O)C(O)=O +CH$IUPAC: InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +CH$LINK: CAS 638-23-3 +CH$LINK: KEGG D06393 +CH$LINK: PUBCHEM CID:1080 +CH$LINK: INCHIKEY GBFLZEXEOZUWRN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1050 +CH$LINK: COMPTOX DTXSID9022738 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 43-998 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.214 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 180.0325 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 206896 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-9400000000-91d3efec1fe32ff39cc2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.0331 C2H5O+ 1 45.0335 -7.82 + 47.9988 C4+ 1 47.9995 -13.86 + 58.9951 C2H3S+ 1 58.995 1.75 + 61.0101 C2H5S+ 1 61.0106 -8.6 + 73.0152 C2H3NO2+ 1 73.0158 -9.05 + 74.0063 C2H4NS+ 1 74.0059 5.12 + 86.9883 C3H3OS+ 1 86.9899 -18.62 + 88.0224 C3H6NS+ 1 88.0215 9.57 + 89.0047 C3H5OS+ 1 89.0056 -9.43 + 91.9985 CH2NO4+ 1 91.9978 6.77 + 100.0513 C5H8O2+ 1 100.0519 -6.18 + 101.0589 C5H9O2+ 1 101.0597 -7.7 + 102.9826 C3H3O2S+ 1 102.9848 -21.67 + 104.9994 C3H5O2S+ 1 105.0005 -10.11 + 116.0143 CH8O4S+ 2 116.0138 4.23 + 116.9996 C4H5O2S+ 1 117.0005 -7.74 + 118.0427 C5H10OS+ 1 118.0447 -16.8 + 129.0076 CH7NO4S+ 2 129.009 -11.43 + 134.0253 C4H8NO2S+ 1 134.027 -13.02 + 162.0195 C5H8NO3S+ 1 162.0219 -14.91 + 163.004 C5H7O4S+ 1 163.006 -11.88 + 164.0357 C5H10NO3S+ 1 164.0376 -11.5 + 180.0307 C5H10NO4S+ 1 180.0325 -10.21 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 45.0331 107.2 12 + 47.9988 15 1 + 58.9951 937.6 108 + 61.0101 2793.2 323 + 73.0152 798.6 92 + 74.0063 1174.4 135 + 86.9883 1203.3 139 + 88.0224 1861.1 215 + 89.0047 8631.2 999 + 91.9985 34.1 3 + 100.0513 19 2 + 101.0589 16.2 1 + 102.9826 715.8 82 + 104.9994 468.9 54 + 116.0143 519.6 60 + 116.9996 1454.1 168 + 118.0427 35.1 4 + 129.0076 22.1 2 + 134.0253 1454.3 168 + 162.0195 371.3 42 + 163.004 2907.9 336 + 164.0357 10 1 + 180.0307 1549.5 179 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101403_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101403_FB57.txt new file mode 100644 index 00000000000..629ac04558e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101403_FB57.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101403_FB57 +RECORD_TITLE: S-CARBOXYMETHYLCYSTEINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1014 +CH$NAME: S-CARBOXYMETHYLCYSTEINE +CH$NAME: Rhinathiol +CH$NAME: 2-amino-3-(carboxymethylsulfanyl)propanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H9NO4S +CH$EXACT_MASS: 179.0252 +CH$SMILES: NC(CSCC(O)=O)C(O)=O +CH$IUPAC: InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +CH$LINK: CAS 638-23-3 +CH$LINK: KEGG D06393 +CH$LINK: PUBCHEM CID:1080 +CH$LINK: INCHIKEY GBFLZEXEOZUWRN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1050 +CH$LINK: COMPTOX DTXSID9022738 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-991 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.221 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 180.0325 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 33681 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a4i-9000000000-f6d7a59657c09b0766eb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0342 C2H4N+ 1 42.0338 8.5 + 43.0177 C2H3O+ 1 43.0178 -3.79 + 45.0329 C2H5O+ 1 45.0335 -13.49 + 55.018 C3H3O+ 1 55.0178 3.53 + 57.9878 C2H2S+ 1 57.9872 11.13 + 58.9943 C2H3S+ 1 58.995 -11.85 + 61.0093 C2H5S+ 1 61.0106 -22.86 + 62.0184 C2H6S+ 1 62.0185 -1.58 + 74.0033 C5N+ 1 74.0025 10.58 + 82.0444 C2H10OS+ 1 82.0447 -2.92 + 88.02 H8O3S+ 2 88.0189 13.25 + 90.984 C2H3O2S+ 1 90.9848 -8.69 + 109.0473 C3H9O4+ 1 109.0495 -20.42 + 124.9755 CH3NO4S+ 1 124.9777 -17.54 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 42.0342 278 207 + 43.0177 88.9 66 + 45.0329 62 46 + 55.018 46.4 34 + 57.9878 18 13 + 58.9943 1341.3 999 + 61.0093 294.2 219 + 62.0184 2 1 + 74.0033 169.4 126 + 82.0444 13.1 9 + 88.02 86.2 64 + 90.984 53.1 39 + 109.0473 78.6 58 + 124.9755 47.8 35 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101405_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101405_F638.txt new file mode 100644 index 00000000000..2f2d0b6ecaa --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101405_F638.txt @@ -0,0 +1,139 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101405_F638 +RECORD_TITLE: N-ACETYLGALACTOSAMINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.15 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1014 +CH$NAME: N-ACETYLGALACTOSAMINE +CH$NAME: N-Acetyl-beta-D-galactosamine +CH$NAME: N-[(2R,3R,4R,5R,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C8H15NO6 +CH$EXACT_MASS: 221.0899 +CH$SMILES: CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@H](O)[C@@H]1O +CH$IUPAC: InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6+,7-,8-/m1/s1 +CH$LINK: CAS 1811-31-0 +CH$LINK: CHEBI 28497 +CH$LINK: KEGG C05021 +CH$LINK: PUBCHEM CID:440552 +CH$LINK: INCHIKEY OVRNDRQMDRJTHS-JAJWTYFOSA-N +CH$LINK: CHEMSPIDER 389452 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-987 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 244.079 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 639347 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-002u-4900000000-e25e293e69a8d625b89a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0383 C3H5+ 1 41.0386 -6.4 + 43.0183 C2H3O+ 1 43.0178 10.97 + 45.0331 C2H5O+ 1 45.0335 -8.82 + 55.0531 C4H7+ 1 55.0542 -21.37 + 56.0476 H8O3+ 1 56.0468 14.43 + 60.0454 C2H6NO+ 1 60.0444 17.2 + 67.0534 C5H7+ 1 67.0542 -12.61 + 68.0497 C4H6N+ 1 68.0495 3.01 + 70.0651 C4H8N+ 1 70.0651 -0.36 + 71.0495 C4H7O+ 1 71.0491 4.6 + 72.0439 C3H6NO+ 1 72.0444 -7.43 + 74.0613 C3H8NO+ 1 74.06 17.2 + 80.0493 C5H6N+ 1 80.0495 -2.62 + 81.0341 C5H5O+ 1 81.0335 7.98 + 82.0626 C2H10O3+ 1 82.0624 1.67 + 84.0457 C4H6NO+ 1 84.0444 15.13 + 86.0579 CH10O4+ 2 86.0574 6.67 + 96.0455 C5H6NO+ 1 96.0444 11.61 + 98.0603 C5H8NO+ 1 98.06 2.61 + 99.0426 C5H7O2+ 1 99.0441 -14.68 + 100.0351 CH8O5+ 1 100.0366 -15.26 + 103.0391 C4H7O3+ 2 103.039 1.27 + 108.0459 C6H6NO+ 1 108.0444 14.35 + 109.0292 C6H5O2+ 1 109.0284 7.4 + 110.0594 C6H8NO+ 2 110.06 -6.03 + 116.0667 C2H12O5+ 1 116.0679 -10.62 + 122.0601 C7H8NO+ 2 122.06 0.61 + 124.0374 C3H8O5+ 2 124.0366 6.49 + 126.0559 C6H8NO2+ 1 126.055 7.83 + 127.0397 C6H7O3+ 1 127.039 5.67 + 128.0949 C3H14NO4+ 1 128.0917 24.77 + 138.0557 C7H8NO2+ 1 138.055 5.69 + 139.9948 C5H2NO4+ 1 139.9978 -21.49 + 140.0696 C7H10NO2+ 2 140.0706 -6.97 + 144.066 C6H10NO3+ 2 144.0655 3.19 + 145.9852 C4H2O6+ 2 145.9846 3.93 + 146.1168 C7H16NO2+ 1 146.1176 -4.99 + 147.0533 C5H9NO4+ 1 147.0526 4.47 + 148.1071 C7H16O3+ 1 148.1094 -15.33 + 150.0497 C5H10O5+ 1 150.0523 -17.21 + 156.0608 C4H12O6+ 1 156.0628 -13.37 + 162.0738 C6H12NO4+ 1 162.0761 -13.82 + 168.0664 C8H10NO3+ 2 168.0655 5.37 + 186.0762 C8H12NO4+ 1 186.0761 0.47 + 204.0877 C8H14NO5+ 1 204.0866 5.1 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 41.0383 221.4 14 + 43.0183 931 62 + 45.0331 121.8 8 + 55.0531 253.3 16 + 56.0476 80.4 5 + 60.0454 3499.3 234 + 67.0534 89.3 5 + 68.0497 512.2 34 + 70.0651 670.1 44 + 71.0495 125.1 8 + 72.0439 401.2 26 + 74.0613 47.8 3 + 80.0493 767.1 51 + 81.0341 1135.4 76 + 82.0626 251.3 16 + 84.0457 8000.6 535 + 86.0579 115.3 7 + 96.0455 5586.9 374 + 98.0603 4262.1 285 + 99.0426 745.1 49 + 100.0351 55 3 + 103.0391 58 3 + 108.0459 1043.8 69 + 109.0292 614.9 41 + 110.0594 281.4 18 + 116.0667 156.8 10 + 122.0601 129 8 + 124.0374 81 5 + 126.0559 14914.1 999 + 127.0397 1667.2 111 + 128.0949 23 1 + 138.0557 12662.1 848 + 139.9948 35.6 2 + 140.0696 178.6 11 + 144.066 14002.7 937 + 145.9852 48.1 3 + 146.1168 43.1 2 + 147.0533 19 1 + 148.1071 26.5 1 + 150.0497 21.1 1 + 156.0608 101.6 6 + 162.0738 352.7 23 + 168.0664 3006.2 201 + 186.0762 8456.6 566 + 204.0877 5538.3 370 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101433_9EE2.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101433_9EE2.txt new file mode 100644 index 00000000000..71ce92845b8 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101433_9EE2.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101433_9EE2 +RECORD_TITLE: S-CARBOXYMETHYLCYSTEINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+Na]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1014 +CH$NAME: S-CARBOXYMETHYLCYSTEINE +CH$NAME: Rhinathiol +CH$NAME: 2-amino-3-(carboxymethylsulfanyl)propanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H9NO4S +CH$EXACT_MASS: 179.0252 +CH$SMILES: NC(CSCC(O)=O)C(O)=O +CH$IUPAC: InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10) +CH$LINK: CAS 638-23-3 +CH$LINK: KEGG D06393 +CH$LINK: PUBCHEM CID:1080 +CH$LINK: INCHIKEY GBFLZEXEOZUWRN-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1050 +CH$LINK: COMPTOX DTXSID9022738 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-988 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.214 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 202.0144 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 356345 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-03di-9000000000-366bc44d6aa061ed2d59 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0389 C3H5+ 1 41.0386 7.44 + 44.0495 C2H6N+ 1 44.0495 -0.27 + 56.0508 C3H6N+ 1 56.0495 24.46 + 57.0692 C4H9+ 1 57.0699 -11.96 + 58.0626 H10O3+ 1 58.0624 2.51 + 62.06 C2H8NO+ 1 62.06 -0.59 + 69.0691 C5H9+ 1 69.0699 -10.84 + 84.0803 C5H10N+ 1 84.0808 -5.84 + 85.0639 C5H9O+ 1 85.0648 -10.71 + 90.0514 C4H10S+ 1 90.0498 18.09 + 94.9962 C5H3S+ 1 94.995 12.92 + 99.0361 CH9NO2S+ 1 99.0349 12.15 + 113.9875 H4NO4S+ 1 113.9856 17.26 + 114.056 C5H8NO2+ 1 114.055 8.93 + 116.9979 C4H5O2S+ 1 117.0005 -22.41 + 139.9977 C5H2NO4+ 1 139.9978 -1.28 + 162.9973 C4H5NO4S+ 1 162.9934 24.07 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 41.0389 130.3 20 + 44.0495 645.3 100 + 56.0508 47.9 7 + 57.0692 1109.6 172 + 58.0626 253 39 + 62.06 6421 999 + 69.0691 188.9 29 + 84.0803 796.3 123 + 85.0639 809.6 125 + 90.0514 142.8 22 + 94.9962 81.1 12 + 99.0361 12.6 1 + 113.9875 99.3 15 + 114.056 7 1 + 116.9979 78.6 12 + 139.9977 73.4 11 + 162.9973 18.3 2 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101501_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101501_EF88.txt new file mode 100644 index 00000000000..78284588ead --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101501_EF88.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101501_EF88 +RECORD_TITLE: METHIONINESULFOXIMINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1015 +CH$NAME: METHIONINESULFOXIMINE +CH$NAME: Methionine sulfoximine +CH$NAME: 2-amino-4-(methylsulfonimidoyl)butanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H12N2O3S +CH$EXACT_MASS: 180.05686 +CH$SMILES: CS(=N)(=O)CCC(N)C(O)=O +CH$IUPAC: InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9) +CH$LINK: CAS 407-40-9 +CH$LINK: PUBCHEM CID:16118 +CH$LINK: INCHIKEY SXTAYKAGBXMACB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15302 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-981 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.221 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 181.0641 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 316972 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a4i-9100000000-90da1eafb2345eac5279 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0388 C3H5+ 1 41.0386 4.25 + 44.0494 C2H6N+ 1 44.0495 -1.44 + 46.0287 CH4NO+ 1 46.0287 -0.37 + 54.0316 H6O3+ 1 54.0311 7.7 + 56.0495 C3H6N+ 1 56.0495 0.02 + 57.0535 H9O3+ 1 57.0546 -18.99 + 62.9907 CH3OS+ 1 62.9899 13.01 + 74.0225 C2H4NO2+ 1 74.0237 -15.04 + 80.0161 CH6NOS+ 1 80.0165 -4.35 + 84.0437 C4H6NO+ 1 84.0444 -8.05 + 85.0279 C4H5O2+ 1 85.0284 -5.48 + 89.0623 CH13O2S+ 1 89.0631 -8.26 + 102.0538 C4H8NO2+ 1 102.055 -11.03 + 120.0099 C3H6NO2S+ 1 120.0114 -12.47 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 41.0388 95 4 + 44.0494 763.3 34 + 46.0287 1378.1 63 + 54.0316 88 4 + 56.0495 21797.3 999 + 57.0535 184.2 8 + 62.9907 689.1 31 + 74.0225 7617 349 + 80.0161 1147.3 52 + 84.0437 2911.8 133 + 85.0279 583.4 26 + 89.0623 60 2 + 102.0538 4808 220 + 120.0099 71.4 3 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101501_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101501_F638.txt new file mode 100644 index 00000000000..6546329b126 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101501_F638.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101501_F638 +RECORD_TITLE: METHIONINESULFOXIMINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1015 +CH$NAME: METHIONINESULFOXIMINE +CH$NAME: Methionine sulfoximine +CH$NAME: 2-amino-4-(methylsulfonimidoyl)butanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H12N2O3S +CH$EXACT_MASS: 180.05686 +CH$SMILES: CS(=N)(=O)CCC(N)C(O)=O +CH$IUPAC: InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9) +CH$LINK: CAS 407-40-9 +CH$LINK: PUBCHEM CID:16118 +CH$LINK: INCHIKEY SXTAYKAGBXMACB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15302 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 181.0641 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 591123 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0zgi-9800000000-30174495896cb92aece9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0505 C2H6N+ 1 44.0495 24.03 + 46.0277 CH4NO+ 1 46.0287 -23.31 + 54.033 C3H4N+ 1 54.0338 -15.37 + 56.0496 C3H6N+ 1 56.0495 2.23 + 62.9895 CH3OS+ 1 62.9899 -6.17 + 72.0429 C3H6NO+ 1 72.0444 -21.33 + 77.0061 C2H5OS+ 1 77.0056 6.54 + 80.0159 CH6NOS+ 1 80.0165 -6.87 + 84.0436 C4H6NO+ 1 84.0444 -9.37 + 85.0275 C4H5O2+ 1 85.0284 -10.37 + 88.0378 C3H6NO2+ 1 88.0393 -16.85 + 91.0226 C3H7OS+ 1 91.0212 15.17 + 100.039 C4H6NO2+ 1 100.0393 -2.76 + 102.0539 C4H8NO2+ 1 102.055 -10.56 + 103.0633 C4H9NO2+ 1 103.0628 4.94 + 115.9666 C2N2O2S+ 1 115.9675 -7.66 + 163.0528 C5H11N2O2S+ 1 163.0536 -4.54 + 164.0353 C5H10NO3S+ 1 164.0376 -13.84 + 181.0624 C5H13N2O3S+ 1 181.0641 -9.49 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 44.0505 1240.1 44 + 46.0277 485.5 17 + 54.033 132.3 4 + 56.0496 21610 780 + 62.9895 482.4 17 + 72.0429 495.7 17 + 77.0061 45.1 1 + 80.0159 5048.6 182 + 84.0436 4537.3 163 + 85.0275 928 33 + 88.0378 182.3 6 + 91.0226 87.8 3 + 100.039 237.9 8 + 102.0539 27642.4 999 + 103.0633 44.4 1 + 115.9666 38.1 1 + 163.0528 809.2 29 + 164.0353 122.4 4 + 181.0624 4725.2 170 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101501_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101501_FB57.txt new file mode 100644 index 00000000000..31109e21599 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101501_FB57.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101501_FB57 +RECORD_TITLE: METHIONINESULFOXIMINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1015 +CH$NAME: METHIONINESULFOXIMINE +CH$NAME: Methionine sulfoximine +CH$NAME: 2-amino-4-(methylsulfonimidoyl)butanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H12N2O3S +CH$EXACT_MASS: 180.05686 +CH$SMILES: CS(=N)(=O)CCC(N)C(O)=O +CH$IUPAC: InChI=1S/C5H12N2O3S/c1-11(7,10)3-2-4(6)5(8)9/h4,7H,2-3,6H2,1H3,(H,8,9) +CH$LINK: CAS 407-40-9 +CH$LINK: PUBCHEM CID:16118 +CH$LINK: INCHIKEY SXTAYKAGBXMACB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 15302 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-988 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.222 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 181.0641 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 75826 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a4i-9000000000-4f957809b5e63e050c41 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0497 C2H6N+ 1 44.0495 4.27 + 46.0297 CH4NO+ 1 46.0287 19.81 + 47.9913 H2NS+ 1 47.9902 22.17 + 56.0498 C3H6N+ 1 56.0495 5.29 + 62.9903 CH3OS+ 1 62.9899 6.41 + 64.0045 C3N2+ 1 64.0056 -16.48 + 64.0409 CH6NO2+ 1 64.0393 24.21 + 74.0238 C2H4NO2+ 1 74.0237 1.77 + 77.0967 C4H13O+ 1 77.0961 7.61 + 84.0444 C4H6NO+ 1 84.0444 -0.31 + 91.0554 C4H11S+ 1 91.0576 -24.57 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 44.0497 724.3 107 + 46.0297 360.4 53 + 47.9913 10 1 + 56.0498 6715.4 999 + 62.9903 990.3 147 + 64.0045 96 14 + 64.0409 12.1 1 + 74.0238 754.4 112 + 77.0967 9 1 + 84.0444 183 27 + 91.0554 55 8 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101503_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101503_FB57.txt new file mode 100644 index 00000000000..a9032d0413b --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101503_FB57.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101503_FB57 +RECORD_TITLE: SELENOCYSTAMINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1015 +CH$NAME: SELENOCYSTAMINE +CH$NAME: 2-(2-aminoethyldiselanyl)ethanamine +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C4H12N2Se2 +CH$EXACT_MASS: 247.9331 +CH$SMILES: C(C[Se][Se]CCN)N +CH$IUPAC: InChI=1S/C4H12N2Se2/c5-1-3-7-8-4-2-6/h1-6H2 +CH$LINK: CAS 3542-13-0 +CH$LINK: CHEBI 166587 +CH$LINK: PUBCHEM CID:115119 +CH$LINK: INCHIKEY QNGIKJLVQNCRRC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 103013 +CH$LINK: COMPTOX DTXSID10181470 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-975 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.703 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 248.9404 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 13068 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-9000000000-3968a5eb49f92359ef90 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0331 C2H4N+ 1 42.0338 -17.08 + 43.0409 C2H5N+ 1 43.0417 -18.03 + 44.0491 C2H6N+ 1 44.0495 -9.57 + 46.0515 CH6N2+ 1 46.0525 -22.31 + 182.9049 H9NSe2+ 1 182.906 -6.25 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 42.0331 169 580 + 43.0409 58 199 + 44.0491 291 999 + 46.0515 6 20 + 182.9049 16.2 55 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101504_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101504_FB57.txt new file mode 100644 index 00000000000..5d579cfe08a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101504_FB57.txt @@ -0,0 +1,139 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101504_FB57 +RECORD_TITLE: N-ACETYLGLUCOSAMINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1015 +CH$NAME: N-ACETYLGLUCOSAMINE +CH$NAME: N-Acetyl-D-Glucosamine +CH$NAME: N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C8H15NO6 +CH$EXACT_MASS: 221.0899 +CH$SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +CH$IUPAC: InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1 +CH$LINK: CAS 7512-17-6 +CH$LINK: CHEBI 506227 +CH$LINK: KEGG C00140 +CH$LINK: PUBCHEM CID:439174 +CH$LINK: INCHIKEY OVRNDRQMDRJTHS-RTRLPJTCSA-N +CH$LINK: CHEMSPIDER 388319 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-992 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.220 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 204.0864 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 263582 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0005-9000000000-48b062e648924f514497 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0392 C3H5+ 1 41.0386 16.15 + 43.0181 C2H3O+ 1 43.0178 5.35 + 44.0138 CH2NO+ 1 44.0131 16.82 + 44.0498 C2H6N+ 1 44.0495 7.89 + 45.0342 C2H5O+ 1 45.0335 16.83 + 51.0226 C4H3+ 1 51.0229 -6.7 + 53.0385 C4H5+ 1 53.0386 -1.92 + 55.0427 C3H5N+ 1 55.0417 18.38 + 56.0503 C3H6N+ 1 56.0495 14.85 + 57.034 C3H5O+ 1 57.0335 9.11 + 58.028 C2H4NO+ 1 58.0287 -12.44 + 59.0362 C2H5NO+ 1 59.0366 -6.63 + 60.044 C2H6NO+ 1 60.0444 -6.26 + 61.0289 C2H5O2+ 1 61.0284 7.86 + 68.05 C4H6N+ 1 68.0495 7.21 + 69.0344 C4H5O+ 1 69.0335 12.77 + 70.0279 C3H4NO+ 1 70.0287 -11.83 + 70.0664 C4H8N+ 1 70.0651 17.87 + 71.0496 C4H7O+ 1 71.0491 6.17 + 72.046 C3H6NO+ 1 72.0444 22.6 + 73.0285 C3H5O2+ 1 73.0284 0.82 + 78.0311 C2H6O3+ 1 78.0311 -0.9 + 80.051 C5H6N+ 1 80.0495 18.64 + 81.0331 C5H5O+ 1 81.0335 -4.75 + 83.0344 CH7O4+ 1 83.0339 6.4 + 84.0446 C4H6NO+ 1 84.0444 2.41 + 85.0291 C4H5O2+ 1 85.0284 8.36 + 92.048 C3H8O3+ 2 92.0468 12.92 + 96.0441 C5H6NO+ 1 96.0444 -2.6 + 97.0294 C5H5O2+ 1 97.0284 9.77 + 98.0601 C5H8NO+ 1 98.06 0.28 + 100.0407 C4H6NO2+ 1 100.0393 13.95 + 101.0274 C7H3N+ 1 101.026 14.13 + 102.0559 C4H8NO2+ 1 102.055 9.35 + 106.0275 C6H4NO+ 2 106.0287 -11.79 + 108.0432 C6H6NO+ 2 108.0444 -10.72 + 109.0279 C6H5O2+ 1 109.0284 -4.27 + 110.058 C3H10O4+ 2 110.0574 6.05 + 110.9799 HNO6+ 1 110.9798 0.63 + 113.0463 C5H7NO2+ 2 113.0471 -7.74 + 114.0539 C5H8NO2+ 2 114.055 -9.18 + 121.0495 C4H9O4+ 2 121.0495 -0.44 + 126.0531 C3H10O5+ 2 126.0523 6.71 + 138.0527 C4H10O5+ 2 138.0523 3.28 + 144.0638 C3H12O6+ 2 144.0628 6.76 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 41.0392 1735.7 290 + 43.0181 3002.4 501 + 44.0138 182.1 30 + 44.0498 568.8 95 + 45.0342 325.9 54 + 51.0226 165 27 + 53.0385 3003 501 + 55.0427 1284 214 + 56.0503 1811.3 302 + 57.034 195.1 32 + 58.028 69.7 11 + 59.0362 87.9 14 + 60.044 433.6 72 + 61.0289 262.8 43 + 68.05 1083.6 181 + 69.0344 1455 243 + 70.0279 197.3 32 + 70.0664 1040.7 173 + 71.0496 297.9 49 + 72.046 406.4 67 + 73.0285 139.9 23 + 78.0311 87.2 14 + 80.051 577.2 96 + 81.0331 641.8 107 + 83.0344 542.1 90 + 84.0446 2524 421 + 85.0291 141 23 + 92.048 158.2 26 + 96.0441 5978 999 + 97.0294 1406.6 235 + 98.0601 444.9 74 + 100.0407 176.3 29 + 101.0274 16.2 2 + 102.0559 81.2 13 + 106.0275 58.1 9 + 108.0432 201.4 33 + 109.0279 470.8 78 + 110.058 88.9 14 + 110.9799 13.2 2 + 113.0463 279.6 46 + 114.0539 175.5 29 + 121.0495 28.6 4 + 126.0531 69.2 11 + 138.0527 710.3 118 + 144.0638 68.1 11 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101505_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101505_EF88.txt new file mode 100644 index 00000000000..24bdc0387f3 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101505_EF88.txt @@ -0,0 +1,143 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101505_EF88 +RECORD_TITLE: N-ACETYLGLUCOSAMINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1015 +CH$NAME: N-ACETYLGLUCOSAMINE +CH$NAME: N-Acetyl-D-Glucosamine +CH$NAME: N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C8H15NO6 +CH$EXACT_MASS: 221.0899 +CH$SMILES: CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O +CH$IUPAC: InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1 +CH$LINK: CAS 7512-17-6 +CH$LINK: CHEBI 506227 +CH$LINK: KEGG C00140 +CH$LINK: PUBCHEM CID:439174 +CH$LINK: INCHIKEY OVRNDRQMDRJTHS-RTRLPJTCSA-N +CH$LINK: CHEMSPIDER 388319 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-994 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.221 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 244.0791 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 445385 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-001a-9800000000-c7f058def40f9172de21 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0388 C3H5+ 1 41.0386 5.71 + 42.0342 C2H4N+ 1 42.0338 7.86 + 43.0176 C2H3O+ 1 43.0178 -5.5 + 55.0541 C4H7+ 1 55.0542 -3.11 + 56.049 C3H6N+ 1 56.0495 -7.61 + 58.0285 C2H4NO+ 1 58.0287 -3.44 + 60.044 C2H6NO+ 1 60.0444 -6.5 + 62.119 H16NO2+ 1 62.1176 23.8 + 65.0374 C5H5+ 1 65.0386 -18.44 + 68.0496 C4H6N+ 1 68.0495 1.94 + 69.0338 C4H5O+ 1 69.0335 3.76 + 70.0625 CH10O3+ 1 70.0624 1 + 72.042 H8O4+ 1 72.0417 4.69 + 78.0326 C5H4N+ 2 78.0338 -15.43 + 80.0469 C2H8O3+ 1 80.0468 1.13 + 81.0328 C5H5O+ 1 81.0335 -9.02 + 82.0617 C2H10O3+ 1 82.0624 -8.74 + 83.0343 CH7O4+ 1 83.0339 5.51 + 84.0431 C4H6NO+ 2 84.0444 -15.05 + 85.0637 C5H9O+ 1 85.0648 -12.56 + 86.0566 CH10O4+ 1 86.0574 -9.12 + 96.0433 C5H6NO+ 2 96.0444 -11.59 + 97.0264 C5H5O2+ 1 97.0284 -20.42 + 98.0579 C2H10O4+ 2 98.0574 5.33 + 99.042 C5H7O2+ 1 99.0441 -20.94 + 100.0392 C4H6NO2+ 1 100.0393 -0.95 + 104.0641 C8H8+ 1 104.0621 19.31 + 108.0441 C6H6NO+ 2 108.0444 -2.85 + 109.0262 C6H5O2+ 1 109.0284 -20.54 + 109.0934 H15NO5+ 1 109.0945 -9.43 + 110.0611 C6H8NO+ 1 110.06 10.05 + 114.0528 C2H10O5+ 2 114.0523 4.92 + 116.0688 C2H12O5+ 2 116.0679 7.16 + 118.0847 C2H14O5+ 2 118.0836 9.76 + 124.0407 C6H6NO2+ 1 124.0393 11.19 + 126.0516 C3H10O5+ 1 126.0523 -5.61 + 127.0371 C6H7O3+ 1 127.039 -14.62 + 135.0419 C8H7O2+ 1 135.0441 -15.75 + 138.0522 C4H10O5+ 2 138.0523 -0.59 + 139.0651 C7H9NO2+ 1 139.0628 16.96 + 140.0012 C5H2NO4+ 1 139.9978 23.94 + 140.084 C8H12O2+ 1 140.0832 5.94 + 144.063 C3H12O6+ 2 144.0628 1.44 + 168.0641 C5H12O6+ 2 168.0628 7.26 + 186.0716 C8H12NO4+ 1 186.0761 -24.03 + 190.1029 C8H16NO4+ 1 190.1074 -23.54 + 207.9874 C8H2NO6+ 1 207.9877 -1.49 +PK$NUM_PEAK: 47 +PK$PEAK: m/z int. rel.int. + 41.0388 583.7 39 + 42.0342 520.9 35 + 43.0176 1104.8 75 + 55.0541 787 53 + 56.049 907.6 61 + 58.0285 133.2 9 + 60.044 775.2 52 + 62.119 20 1 + 65.0374 101.6 6 + 68.0496 656.5 44 + 69.0338 1998 136 + 70.0625 664.5 45 + 72.042 317.6 21 + 78.0326 217.3 14 + 80.0469 642.1 43 + 81.0328 1769.1 120 + 82.0617 858.1 58 + 83.0343 566.8 38 + 84.0431 6403.1 435 + 85.0637 145.1 9 + 86.0566 305.9 20 + 96.0433 5235.4 356 + 97.0264 2154.2 146 + 98.0579 2906.1 197 + 99.042 863.9 58 + 100.0392 371.2 25 + 104.0641 75.4 5 + 108.0441 516.5 35 + 109.0262 1137.7 77 + 109.0934 57 3 + 110.0611 291.7 19 + 114.0528 437.3 29 + 116.0688 124.3 8 + 118.0847 29.3 1 + 124.0407 81.9 5 + 126.0516 4365.5 297 + 127.0371 462.6 31 + 135.0419 97.3 6 + 138.0522 14676 999 + 139.0651 101 6 + 140.0012 19.1 1 + 140.084 32 2 + 144.063 4169.5 283 + 168.0641 408.1 27 + 186.0716 85.1 5 + 190.1029 25.1 1 + 207.9874 25.3 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101505_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101505_F638.txt new file mode 100644 index 00000000000..fcde6dbc0d4 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101505_F638.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101505_F638 +RECORD_TITLE: SELENOCYSTAMINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1015 +CH$NAME: SELENOCYSTAMINE +CH$NAME: 2-(2-aminoethyldiselanyl)ethanamine +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C4H12N2Se2 +CH$EXACT_MASS: 247.9331 +CH$SMILES: C(C[Se][Se]CCN)N +CH$IUPAC: InChI=1S/C4H12N2Se2/c5-1-3-7-8-4-2-6/h1-6H2 +CH$LINK: CAS 3542-13-0 +CH$LINK: CHEBI 166587 +CH$LINK: PUBCHEM CID:115119 +CH$LINK: INCHIKEY QNGIKJLVQNCRRC-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 103013 +CH$LINK: COMPTOX DTXSID10181470 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-986 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.905 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 248.9404 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15031 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-9020000000-d0c6ea2b71ae155d3f71 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0498 C2H6N+ 1 44.0495 8.44 + 186.8594 C2H3Se2+ 1 186.856 18.2 + 197.9297 CH12NSe2+ 1 197.9295 1.08 + 207.9114 C2H10NSe2+ 1 207.9138 -11.4 + 229.8931 C4H8NSe2+ 1 229.8982 -21.99 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 44.0498 242.2 999 + 186.8594 16 66 + 197.9297 7 29 + 207.9114 51.8 213 + 229.8931 10 41 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101603_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101603_EF88.txt new file mode 100644 index 00000000000..67d2b9c6ad6 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101603_EF88.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101603_EF88 +RECORD_TITLE: N-ACETYLGLUTAMATE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1016 +CH$NAME: N-ACETYLGLUTAMATE +CH$NAME: N-acetylglutamic acid +CH$NAME: 2-acetamidopentanedioic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C7H11NO5 +CH$EXACT_MASS: 189.0637 +CH$SMILES: CC(=O)NC(CCC(O)=O)C(O)=O +CH$IUPAC: InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13) +CH$LINK: CAS 5817-08-3 +CH$LINK: CHEBI 172431 +CH$LINK: PUBCHEM CID:185 +CH$LINK: INCHIKEY RFMMMVDNIPUKGG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 180 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-996 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 922.0098 +MS$FOCUSED_ION: PRECURSOR_M/Z 190.071 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 315558 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-001i-9000000000-6313f9dc7e35bdefb7f5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0381 C3H5+ 1 41.0386 -11.5 + 43.0176 C2H3O+ 1 43.0178 -5.28 + 56.049 C3H6N+ 1 56.0495 -7.59 + 66.0326 C4H4N+ 2 66.0338 -18.97 + 84.0425 CH8O4+ 2 84.0417 9.02 + 86.0239 C3H4NO2+ 1 86.0237 3.42 + 98.0578 C2H10O4+ 2 98.0574 4.88 + 102.0522 CH10O5+ 1 102.0523 -0.41 + 113.0134 C4H3NO3+ 1 113.0107 23.6 + 128.0548 C2H10NO5+ 1 128.0553 -4.49 + 146.9936 C7HNO3+ 1 146.9951 -10.36 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 41.0381 1942.1 66 + 43.0176 1437.9 49 + 56.049 2664.4 90 + 66.0326 60.6 2 + 84.0425 29292.6 999 + 86.0239 67.3 2 + 98.0578 117.8 4 + 102.0522 3707.7 126 + 113.0134 78.3 2 + 128.0548 43 1 + 146.9936 64.2 2 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101603_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101603_F638.txt new file mode 100644 index 00000000000..7b69280454b --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101603_F638.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101603_F638 +RECORD_TITLE: N-ACETYLGLUTAMATE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.15 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1016 +CH$NAME: N-ACETYLGLUTAMATE +CH$NAME: N-acetylglutamic acid +CH$NAME: 2-acetamidopentanedioic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C7H11NO5 +CH$EXACT_MASS: 189.0637 +CH$SMILES: CC(=O)NC(CCC(O)=O)C(O)=O +CH$IUPAC: InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13) +CH$LINK: CAS 5817-08-3 +CH$LINK: CHEBI 172431 +CH$LINK: PUBCHEM CID:185 +CH$LINK: INCHIKEY RFMMMVDNIPUKGG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 180 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-989 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 922.0098 +MS$FOCUSED_ION: PRECURSOR_M/Z 190.071 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 378697 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-001i-5900000000-00df0575905f34cc917f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.017 C2H3O+ 1 43.0178 -19.31 + 56.0502 C3H6N+ 1 56.0495 12.42 + 84.0447 C4H6NO+ 1 84.0444 4.08 + 95.0107 C5H3O2+ 1 95.0128 -21.38 + 98.056 C2H10O4+ 1 98.0574 -14.27 + 102.0553 C4H8NO2+ 1 102.055 3.02 + 103.9727 C2O5+ 1 103.974 -13.21 + 126.0504 C3H10O5+ 1 126.0523 -14.59 + 130.0496 C5H8NO3+ 1 130.0499 -2 + 131.0553 C5H9NO3+ 1 131.0577 -18.58 + 137.0325 C3H7NO5+ 1 137.0319 4.78 + 144.0653 C6H10NO3+ 1 144.0655 -1.3 + 148.0592 C5H10NO4+ 1 148.0604 -8.28 + 172.0604 C7H10NO4+ 1 172.0604 0.04 + 190.0689 C7H12NO5+ 1 190.071 -11.07 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 43.017 608.8 27 + 56.0502 1166 51 + 84.0447 19803.8 882 + 95.0107 80 3 + 98.056 96.3 4 + 102.0553 5128.8 228 + 103.9727 29.5 1 + 126.0504 83.8 3 + 130.0496 22423.1 999 + 131.0553 154 6 + 137.0325 29.6 1 + 144.0653 529.3 23 + 148.0592 3239 144 + 172.0604 1027.1 45 + 190.0689 469.9 20 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101603_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101603_FB57.txt new file mode 100644 index 00000000000..759a146b1fc --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101603_FB57.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101603_FB57 +RECORD_TITLE: N-ACETYLGLUTAMATE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1016 +CH$NAME: N-ACETYLGLUTAMATE +CH$NAME: N-acetylglutamic acid +CH$NAME: 2-acetamidopentanedioic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C7H11NO5 +CH$EXACT_MASS: 189.0637 +CH$SMILES: CC(=O)NC(CCC(O)=O)C(O)=O +CH$IUPAC: InChI=1S/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13) +CH$LINK: CAS 5817-08-3 +CH$LINK: CHEBI 172431 +CH$LINK: PUBCHEM CID:185 +CH$LINK: INCHIKEY RFMMMVDNIPUKGG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 180 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-992 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 922.0098 +MS$FOCUSED_ION: PRECURSOR_M/Z 190.071 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 115426 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a5c-9000000000-51faf68f3e647375ec1c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0388 C3H5+ 1 41.0386 5.95 + 43.0186 C2H3O+ 1 43.0178 17.6 + 51.0227 C4H3+ 1 51.0229 -4.42 + 56.049 C3H6N+ 1 56.0495 -8.74 + 57.0704 C4H9+ 1 57.0699 9.4 + 66.0311 CH6O3+ 1 66.0311 -1.02 + 84.0432 C4H6NO+ 2 84.0444 -13.77 + 94.9864 HNO5+ 1 94.9849 15.68 + 102.05 CH10O5+ 1 102.0523 -22.25 + 162.051 C6H10O5+ 1 162.0523 -7.78 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 41.0388 2574.7 416 + 43.0186 1556 251 + 51.0227 93.8 15 + 56.049 6169.9 999 + 57.0704 20.1 3 + 66.0311 195.8 31 + 84.0432 5122.1 829 + 94.9864 31.4 5 + 102.05 57.8 9 + 162.051 11.3 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101701_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101701_F638.txt new file mode 100644 index 00000000000..313dd689dd3 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101701_F638.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101701_F638 +RECORD_TITLE: THIOPURINE S-METHYLETHER; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.10 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1017 +CH$NAME: THIOPURINE S-METHYLETHER +CH$NAME: 6-Methylmercaptopurine +CH$NAME: 6-methylsulfanyl-7H-purine +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C6H6N4S +CH$EXACT_MASS: 166.0313 +CH$SMILES: CSC1=NC=NC2=C1NC=N2 +CH$IUPAC: InChI=1S/C6H6N4S/c1-11-6-4-5(8-2-7-4)9-3-10-6/h2-3H,1H3,(H,7,8,9,10) +CH$LINK: CAS 50-66-8 +CH$LINK: CHEBI 28279 +CH$LINK: KEGG C16614 +CH$LINK: PUBCHEM CID:5778 +CH$LINK: INCHIKEY UIJIQXGRFSPYQW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5574 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.219 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 167.0403 +MS$FOCUSED_ION: PRECURSOR_M/Z 167.0386 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14830831 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-014i-0900000000-7cae721283cef0b5483b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0128 C3HN2+ 1 65.0134 -10.21 + 67.0279 C3H3N2+ 1 67.0291 -17.78 + 70.9823 C2HNS+ 1 70.9824 -1.36 + 71.9892 C2H2NS+ 1 71.9902 -14.61 + 79.0289 C4H3N2+ 1 79.0291 -2.27 + 81.0329 C3H3N3+ 1 81.0321 9.07 + 92.0232 C4H2N3+ 1 92.0243 -11.77 + 93.0301 C4H3N3+ 1 93.0321 -21.82 + 94.039 C4H4N3+ 1 94.04 -10.69 + 98.9996 C3H3N2S+ 1 99.0011 -15.88 + 106.0384 C5H4N3+ 1 106.04 -14.79 + 107.0462 C5H5N3+ 1 107.0478 -14.96 + 108.0535 C5H6N3+ 1 108.0556 -19.28 + 113.0156 C4H5N2S+ 1 113.0168 -10.26 + 119.0335 C5H3N4+ 1 119.0352 -14.14 + 120.0414 C5H4N4+ 1 120.043 -13.4 + 121.0486 C5H5N4+ 1 121.0509 -18.56 + 125.0023 C4H3N3S+ 1 125.0042 -15.62 + 126.0104 C4H4N3S+ 1 126.012 -12.77 + 133.049 C6H5N4+ 1 133.0509 -14.27 + 134.0569 C6H6N4+ 1 134.0587 -13.61 + 140.0261 C5H6N3S+ 1 140.0277 -11.43 + 152.0133 C5H4N4S+ 1 152.0151 -12 + 167.0365 C6H7N4S+ 1 167.0386 -12.52 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 65.0128 2774 2 + 67.0279 4663.8 3 + 70.9823 6582.3 5 + 71.9892 4706.4 4 + 79.0289 1618.5 1 + 81.0329 1262 1 + 92.0232 9141.7 7 + 93.0301 1799.8 1 + 94.039 8833 7 + 98.9996 12165.2 10 + 106.0384 29604.6 25 + 107.0462 3805.3 3 + 108.0535 1384.9 1 + 113.0156 2329.9 1 + 119.0335 109505.2 93 + 120.0414 3072.9 2 + 121.0486 13692.8 11 + 125.0023 44936.1 38 + 126.0104 128798 109 + 133.049 25493.8 21 + 134.0569 86532.3 73 + 140.0261 6603.4 5 + 152.0133 155285.8 132 + 167.0365 1175148.2 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101702_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101702_EF88.txt new file mode 100644 index 00000000000..631a11338f6 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101702_EF88.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101702_EF88 +RECORD_TITLE: METHYL4-AMINOBUTYRATE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1017 +CH$NAME: METHYL4-AMINOBUTYRATE +CH$NAME: methyl 4-aminobutanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H11NO2 +CH$EXACT_MASS: 117.07898 +CH$SMILES: COC(CCCN)=O +CH$IUPAC: InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3 +CH$LINK: CAS 3251-07-8 +CH$LINK: CHEBI 42955 +CH$LINK: PUBCHEM CID:18614 +CH$LINK: INCHIKEY KVQGGLZHHFGHPU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 17580 +CH$LINK: COMPTOX DTXSID10954242 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.564 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 118.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 311523 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a4i-9000000000-1f1dfde85c9e580367dc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0391 C3H5+ 1 41.0386 11.81 + 58.0646 C3H8N+ 1 58.0651 -8.51 + 59.0123 C2H3O2+ 1 59.0128 -7.08 + 59.0491 C3H7O+ 1 59.0491 -1.03 + 68.0482 C4H6N+ 1 68.0495 -18.55 + 69.0325 C4H5O+ 1 69.0335 -14.78 + 73.0647 C4H9O+ 1 73.0648 -1.16 + 101.0583 C5H9O2+ 1 101.0597 -13.43 + 102.0889 C5H12NO+ 1 102.0913 -23.64 + 118.084 C5H12NO2+ 1 118.0863 -18.98 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 41.0391 2924.4 122 + 58.0646 3489.1 145 + 59.0123 5739.5 240 + 59.0491 23889.9 999 + 68.0482 225.9 9 + 69.0325 2029 84 + 73.0647 87 3 + 101.0583 3179 132 + 102.0889 29.2 1 + 118.084 659.9 27 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101702_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101702_F638.txt new file mode 100644 index 00000000000..b9f2aef342c --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101702_F638.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101702_F638 +RECORD_TITLE: METHYL4-AMINOBUTYRATE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1017 +CH$NAME: METHYL4-AMINOBUTYRATE +CH$NAME: methyl 4-aminobutanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H11NO2 +CH$EXACT_MASS: 117.07898 +CH$SMILES: COC(CCCN)=O +CH$IUPAC: InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3 +CH$LINK: CAS 3251-07-8 +CH$LINK: CHEBI 42955 +CH$LINK: PUBCHEM CID:18614 +CH$LINK: INCHIKEY KVQGGLZHHFGHPU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 17580 +CH$LINK: COMPTOX DTXSID10954242 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-997 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.565 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 118.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 585498 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udi-3900000000-14c2ff89f314201f72c5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0395 C3H5+ 1 41.0386 21.8 + 44.0259 C2H4O+ 1 44.0257 6.08 + 58.0665 C3H8N+ 1 58.0651 23.02 + 59.0135 C2H3O2+ 1 59.0128 12.05 + 69.035 C4H5O+ 1 69.0335 21.47 + 74.0964 C4H12N+ 1 74.0964 -0.21 + 86.0616 C4H8NO+ 1 86.06 18 + 101.061 C5H9O2+ 1 101.0597 13.19 + 118.0873 C5H12NO2+ 1 118.0863 8.61 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 41.0395 1623 61 + 44.0259 56.3 2 + 58.0665 2318.4 88 + 59.0135 4810.5 182 + 69.035 3201.9 121 + 74.0964 57 2 + 86.0616 1271.8 48 + 101.061 26307.3 999 + 118.0873 6316.3 239 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101702_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101702_FB57.txt new file mode 100644 index 00000000000..7ece88795f7 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101702_FB57.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101702_FB57 +RECORD_TITLE: METHYL4-AMINOBUTYRATE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1017 +CH$NAME: METHYL4-AMINOBUTYRATE +CH$NAME: methyl 4-aminobutanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H11NO2 +CH$EXACT_MASS: 117.07898 +CH$SMILES: COC(CCCN)=O +CH$IUPAC: InChI=1S/C5H11NO2/c1-8-5(7)3-2-4-6/h2-4,6H2,1H3 +CH$LINK: CAS 3251-07-8 +CH$LINK: CHEBI 42955 +CH$LINK: PUBCHEM CID:18614 +CH$LINK: INCHIKEY KVQGGLZHHFGHPU-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 17580 +CH$LINK: COMPTOX DTXSID10954242 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-984 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.565 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 118.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 52525 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a4i-9000000000-c310c36b024f8667d24e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0383 C3H5+ 1 41.0386 -5.65 + 44.0122 CH2NO+ 1 44.0131 -20.61 + 45.0337 C2H5O+ 1 45.0335 3.98 + 48.0201 CH4O2+ 1 48.0206 -8.98 + 58.0647 C3H8N+ 1 58.0651 -6.49 + 59.0117 C2H3O2+ 1 59.0128 -17.64 + 68.049 C4H6N+ 1 68.0495 -7.39 + 69.0324 C4H5O+ 1 69.0335 -16.01 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 41.0383 1307.8 524 + 44.0122 53.7 21 + 45.0337 46 18 + 48.0201 5.2 2 + 58.0647 2493.3 999 + 59.0117 306.6 122 + 68.049 84.3 33 + 69.0324 91.4 36 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101801_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101801_EF88.txt new file mode 100644 index 00000000000..817c03b74da --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101801_EF88.txt @@ -0,0 +1,72 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101801_EF88 +RECORD_TITLE: N-ACETYLLEUCINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1018 +CH$NAME: N-ACETYLLEUCINE +CH$NAME: N-Acetyl-L-leucine +CH$NAME: (2S)-2-acetamido-4-methylpentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C8H15NO3 +CH$EXACT_MASS: 173.1052 +CH$SMILES: CC(C)C[C@H](NC(C)=O)C(O)=O +CH$IUPAC: InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 +CH$LINK: CAS 99-15-0 +CH$LINK: CHEBI 17786 +CH$LINK: KEGG C02710 +CH$LINK: PUBCHEM CID:70912 +CH$LINK: INCHIKEY WXNXCEHXYPACJF-ZETCQYMHSA-N +CH$LINK: CHEMSPIDER 64075 +CH$LINK: COMPTOX DTXSID6045870 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-990 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 174.1122 +MS$FOCUSED_ION: PRECURSOR_M/Z 174.1125 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 660865 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-9000000000-2ff9b9bdda66f85786fa +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.039 C3H5+ 1 41.0386 9.41 + 43.0184 C2H3O+ 1 43.0178 13.95 + 43.0542 C3H7+ 1 43.0542 0.46 + 44.0505 C2H6N+ 1 44.0495 23.16 + 45.0574 C2H7N+ 1 45.0573 2.89 + 53.0376 C4H5+ 1 53.0386 -18.77 + 60.0452 C2H6NO+ 1 60.0444 13.4 + 69.0706 C5H9+ 1 69.0699 10.26 + 86.0967 C5H12N+ 1 86.0964 3.57 + 128.1042 C7H14NO+ 1 128.107 -22.15 + 132.1012 C6H14NO2+ 1 132.1019 -5.47 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 41.039 1378.6 22 + 43.0184 7221.7 116 + 43.0542 7467.6 120 + 44.0505 10545.5 169 + 45.0574 152.1 2 + 53.0376 74.1 1 + 60.0452 78.3 1 + 69.0706 542.2 8 + 86.0967 62106 999 + 128.1042 300.2 4 + 132.1012 1494.2 24 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101801_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101801_F638.txt new file mode 100644 index 00000000000..d31125c2f18 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101801_F638.txt @@ -0,0 +1,74 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101801_F638 +RECORD_TITLE: N-ACETYLLEUCINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.15 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1018 +CH$NAME: N-ACETYLLEUCINE +CH$NAME: N-Acetyl-L-leucine +CH$NAME: (2S)-2-acetamido-4-methylpentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C8H15NO3 +CH$EXACT_MASS: 173.1052 +CH$SMILES: CC(C)C[C@H](NC(C)=O)C(O)=O +CH$IUPAC: InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 +CH$LINK: CAS 99-15-0 +CH$LINK: CHEBI 17786 +CH$LINK: KEGG C02710 +CH$LINK: PUBCHEM CID:70912 +CH$LINK: INCHIKEY WXNXCEHXYPACJF-ZETCQYMHSA-N +CH$LINK: CHEMSPIDER 64075 +CH$LINK: COMPTOX DTXSID6045870 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-987 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.222 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 174.1124 +MS$FOCUSED_ION: PRECURSOR_M/Z 174.1125 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1344679 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-9300000000-2baf760338f9f544b610 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0183 C2H3O+ 1 43.0178 11.17 + 43.0533 C3H7+ 1 43.0542 -21.21 + 44.0503 C2H6N+ 1 44.0495 19.09 + 60.045 C2H6NO+ 1 60.0444 9.84 + 69.07 C5H9+ 1 69.0699 1.9 + 72.0432 C3H6NO+ 1 72.0444 -16.13 + 73.066 C4H9O+ 1 73.0648 15.92 + 86.0966 C5H12N+ 1 86.0964 1.64 + 128.1062 C7H14NO+ 1 128.107 -5.79 + 132.101 C6H14NO2+ 1 132.1019 -6.48 + 156.1004 C8H14NO2+ 1 156.1019 -9.72 + 174.1093 C8H16NO3+ 1 174.1125 -18.12 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 43.0183 5144.3 42 + 43.0533 2403 19 + 44.0503 5069.8 41 + 60.045 444.4 3 + 69.07 747.7 6 + 72.0432 491.7 4 + 73.066 187.3 1 + 86.0966 121029.9 999 + 128.1062 21534 177 + 132.101 27231.3 224 + 156.1004 1355.4 11 + 174.1093 1219.8 10 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101801_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101801_FB57.txt new file mode 100644 index 00000000000..2810e1e6a11 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101801_FB57.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101801_FB57 +RECORD_TITLE: N-ACETYLLEUCINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1018 +CH$NAME: N-ACETYLLEUCINE +CH$NAME: N-Acetyl-L-leucine +CH$NAME: (2S)-2-acetamido-4-methylpentanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C8H15NO3 +CH$EXACT_MASS: 173.1052 +CH$SMILES: CC(C)C[C@H](NC(C)=O)C(O)=O +CH$IUPAC: InChI=1S/C8H15NO3/c1-5(2)4-7(8(11)12)9-6(3)10/h5,7H,4H2,1-3H3,(H,9,10)(H,11,12)/t7-/m0/s1 +CH$LINK: CAS 99-15-0 +CH$LINK: CHEBI 17786 +CH$LINK: KEGG C02710 +CH$LINK: PUBCHEM CID:70912 +CH$LINK: INCHIKEY WXNXCEHXYPACJF-ZETCQYMHSA-N +CH$LINK: CHEMSPIDER 64075 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-993 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.217 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 174.1123 +MS$FOCUSED_ION: PRECURSOR_M/Z 174.1125 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 274038 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-9000000000-a6415ca0bcb88743bbb9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0389 C3H5+ 1 41.0386 6.78 + 43.0183 C2H3O+ 1 43.0178 10.91 + 43.0543 C3H7+ 1 43.0542 1.58 + 44.0502 C2H6N+ 1 44.0495 16.16 + 86.0961 C5H12N+ 1 86.0964 -3.63 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 41.0389 6577.5 536 + 43.0183 9304.8 759 + 43.0543 9829.1 802 + 44.0502 12238 999 + 86.0961 935.2 76 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101901_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101901_F638.txt new file mode 100644 index 00000000000..000746080fe --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101901_F638.txt @@ -0,0 +1,111 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101901_F638 +RECORD_TITLE: GUANOSINEDIPHOSPHATEMANNOSE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.19 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1019 +CH$NAME: GUANOSINEDIPHOSPHATEMANNOSE +CH$NAME: CID 18396 +CH$NAME: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C16H25N5O16P2 +CH$EXACT_MASS: 605.0772 +CH$SMILES: NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C(=O)N1 +CH$IUPAC: InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1 +CH$LINK: CAS 3123-67-9 +CH$LINK: CHEBI 15820 +CH$LINK: KEGG C00096 +CH$LINK: PUBCHEM CID:18396 +CH$LINK: INCHIKEY MVMSCBBUIHUTGJ-GDJBGNAASA-N +CH$LINK: CHEMSPIDER 17372 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 46-970 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.356 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 606.0844 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 24302 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udl-0900500000-77f5344590c48367835d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 96.0125 CH8NP2+ 2 96.0126 -1.43 + 102.9761 C2H3NP2+ 1 102.9735 24.86 + 110.0286 C2H10NP2+ 2 110.0283 3.04 + 121.9571 CH2NO2P2+ 1 121.9555 12.81 + 123.0911 C7H11N2+ 6 123.0917 -4.97 + 136.9431 CHNO3P2+ 1 136.9426 3.34 + 144.9972 C5H7OP2+ 6 144.9967 3.44 + 146.1807 C4H25N3P+ 3 146.1781 18.39 + 150.9861 C7H5P2+ 4 150.9861 0.04 + 152.0523 CH12O8+ 8 152.0527 -2.37 + 153.1385 C9H17N2+ 8 153.1386 -0.82 + 199.0245 H13N2O6P2+ 15 199.0243 1 + 207.0906 C5H21O4P2+ 18 207.091 -1.69 + 215.0939 C13H13NO2+ 19 215.0941 -1.06 + 238.1337 C15H16N3+ 19 238.1339 -0.54 + 245.9106 C6O7P2+ 2 245.9114 -3.18 + 273.0782 C14H14N2O2P+ 31 273.0787 -1.89 + 273.9425 C2N3O13+ 18 273.9426 -0.27 + 280.2119 C14H26N5O+ 1 280.2132 -4.56 + 293.8817 C2O13P2+ 1 293.8809 2.99 + 300.9627 C10N5O5P+ 29 300.9632 -1.57 + 302.0515 C3H18N3O9P2+ 33 302.0513 0.72 + 338.0103 C14H12O6P2+ 35 338.0104 -0.04 + 351.1883 C16H25N5O4+ 2 351.1901 -5.2 + 364.0718 C9H18NO14+ 37 364.0722 -1.03 + 395.8665 C3N3O16P2+ 1 395.8748 -21.15 + 440.0668 C14H18NO15+ 26 440.0671 -0.73 + 444.0266 C13H10N5O13+ 28 444.027 -0.8 + 445.9536 C11H6N5O11P2+ 22 445.9534 0.66 + 512.9977 C16H9N4O16+ 9 513.0008 -6.11 + 585.0261 C16H19N4O16P2+ 2 585.0266 -0.84 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 96.0125 14 11 + 102.9761 17.4 14 + 110.0286 113.1 95 + 121.9571 9 7 + 123.0911 39.6 33 + 136.9431 7.1 5 + 144.9972 8 6 + 146.1807 5.3 4 + 150.9861 35 29 + 152.0523 1188.1 999 + 153.1385 17.6 14 + 199.0245 8 6 + 207.0906 16 13 + 215.0939 20.1 16 + 238.1337 5.5 4 + 245.9106 8.1 6 + 273.0782 2.1 1 + 273.9425 15.2 12 + 280.2119 10 8 + 293.8817 6 5 + 300.9627 13.2 11 + 302.0515 17.5 14 + 338.0103 10.7 8 + 351.1883 10.5 8 + 364.0718 26.2 21 + 395.8665 2.1 1 + 440.0668 18.2 15 + 444.0266 925.8 778 + 445.9536 4.2 3 + 512.9977 3.2 2 + 585.0261 9.2 7 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101901_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101901_FB57.txt new file mode 100644 index 00000000000..2758ed78f80 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101901_FB57.txt @@ -0,0 +1,141 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101901_FB57 +RECORD_TITLE: GUANOSINEDIPHOSPHATEMANNOSE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1019 +CH$NAME: GUANOSINEDIPHOSPHATEMANNOSE +CH$NAME: CID 18396 +CH$NAME: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C16H25N5O16P2 +CH$EXACT_MASS: 605.0772 +CH$SMILES: NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C(=O)N1 +CH$IUPAC: InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1 +CH$LINK: CAS 3123-67-9 +CH$LINK: CHEBI 15820 +CH$LINK: KEGG C00096 +CH$LINK: PUBCHEM CID:18396 +CH$LINK: INCHIKEY MVMSCBBUIHUTGJ-GDJBGNAASA-N +CH$LINK: CHEMSPIDER 17372 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-988 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.359 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 606.0844 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25173 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udi-0900000000-25b1d5548a727772f96d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0387 C3H5+ 1 41.0386 3.71 + 65.1208 C3H15N+ 1 65.1199 13.5 + 65.1639 H21N2O+ 1 65.1648 -15.06 + 71.0691 CH11O3+ 1 71.0703 -16.74 + 71.1301 C2H17NO+ 2 71.1305 -5.74 + 87.0527 H9NO4+ 2 87.0526 0.67 + 110.0283 C2H10NP2+ 2 110.0283 0.24 + 110.1673 C2H25NOP+ 4 110.1668 4.5 + 130.9687 C3H3NOP2+ 4 130.9684 2.15 + 134.0464 C5H4N5+ 8 134.0461 1.92 + 135.0271 C2H5N3O4+ 4 135.0275 -2.97 + 142.9794 C7N2P+ 6 142.9794 0.54 + 143.0304 CH7N2O6+ 4 143.0299 3.45 + 152.0553 C4H10NO5+ 7 152.0553 -0.34 + 153.0623 C2H9N4O4+ 7 153.0618 2.77 + 157.0205 C6H9NP2+ 7 157.0205 0.39 + 162.9353 C3HO4P2+ 1 162.9345 5.3 + 179.9284 C2NO5P2+ 1 179.9246 21.11 + 179.9986 H6NO10+ 13 179.9986 -0.01 + 180.9507 CN3O6P+ 4 180.9519 -6.84 + 180.9889 C2H4N3O5P+ 10 180.9883 3.02 + 181.0775 C10H14OP+ 13 181.0777 -0.74 + 188.1596 C5H22N3O4+ 10 188.1605 -4.83 + 211.9695 C6N2O7+ 16 211.97 -2.29 + 217.0011 C2H9N3O5P2+ 19 217.0012 -0.29 + 219.0551 C14H7N2O+ 20 219.0553 -1.02 + 219.1213 C8H17N3O4+ 18 219.1214 -0.34 + 234.9163 HN2O9P2+ 3 234.9152 4.66 + 251.984 C13H3NO3P+ 25 251.9845 -1.99 + 252.0521 C5H18O7P2+ 27 252.0522 -0.36 + 262.0197 C4H11N2O9P+ 29 262.0197 -0.02 + 275.0099 C13H8O5P+ 31 275.0104 -1.68 + 283.0726 C13H16O5P+ 31 283.073 -1.53 + 324.9864 C7H9N3O8P2+ 38 324.9859 1.5 + 371.0109 C7H10N5O11P+ 35 371.0109 -0.04 + 379.1006 C16H17N3O8+ 34 379.101 -1.1 + 401.9201 C5HN5O15P+ 18 401.9201 -0.05 + 402.9989 C15H9N4O6P2+ 33 402.9992 -0.58 + 433.9107 C15H2NO11P2+ 15 433.9098 2.28 + 435.995 C14H14O12P2+ 29 435.9955 -1.09 + 448.9316 C14H3N4O10P2+ 21 448.9319 -0.57 + 453.0391 C6H21N3O16P2+ 25 453.0392 -0.19 + 502.9514 C13H7N5O13P2+ 11 502.951 0.69 + 507.9885 C10H14N4O16P2+ 11 507.9875 2.15 + 546.0851 C11H26N5O16P2+ 6 546.0844 1.31 + 551.8617 C16N3O16P2+ 1 551.8748 -23.73 +PK$NUM_PEAK: 46 +PK$PEAK: m/z int. rel.int. + 41.0387 96.1 48 + 65.1208 12.4 6 + 65.1639 2 1 + 71.0691 133.4 66 + 71.1301 9.5 4 + 87.0527 12.6 6 + 110.0283 54.5 27 + 110.1673 18 9 + 130.9687 2.1 1 + 134.0464 90.4 45 + 135.0271 175.7 88 + 142.9794 20.6 10 + 143.0304 4 2 + 152.0553 1990.7 999 + 153.0623 74.6 37 + 157.0205 25.5 12 + 162.9353 2.2 1 + 179.9284 17.4 8 + 179.9986 4.1 2 + 180.9507 18.6 9 + 180.9889 5.1 2 + 181.0775 5 2 + 188.1596 7.4 3 + 211.9695 2 1 + 217.0011 12.6 6 + 219.0551 37.1 18 + 219.1213 3 1 + 234.9163 62.1 31 + 251.984 26.4 13 + 252.0521 8 4 + 262.0197 29.5 14 + 275.0099 3 1 + 283.0726 9.1 4 + 324.9864 6.2 3 + 371.0109 19.5 9 + 379.1006 6.2 3 + 401.9201 23.1 11 + 402.9989 5 2 + 433.9107 12.5 6 + 435.995 8.1 4 + 448.9316 45.1 22 + 453.0391 7 3 + 502.9514 5.1 2 + 507.9885 4 2 + 546.0851 23 11 + 551.8617 10.8 5 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101902_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101902_EF88.txt new file mode 100644 index 00000000000..2844a93659f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101902_EF88.txt @@ -0,0 +1,125 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101902_EF88 +RECORD_TITLE: GUANOSINEDIPHOSPHATEMANNOSE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1019 +CH$NAME: GUANOSINEDIPHOSPHATEMANNOSE +CH$NAME: CID 18396 +CH$NAME: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C16H25N5O16P2 +CH$EXACT_MASS: 605.0772 +CH$SMILES: NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C(=O)N1 +CH$IUPAC: InChI=1S/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11+,14-,15-/m1/s1 +CH$LINK: CAS 3123-67-9 +CH$LINK: CHEBI 15820 +CH$LINK: KEGG C00096 +CH$LINK: PUBCHEM CID:18396 +CH$LINK: INCHIKEY MVMSCBBUIHUTGJ-GDJBGNAASA-N +CH$LINK: CHEMSPIDER 17372 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-999 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.324 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 606.0844 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25520 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udi-0900200000-275690638c397cb74f5e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 71.0324 H7O4+ 1 71.0339 -21.39 + 95.1279 CH19O4+ 2 95.1278 1.34 + 95.1565 C2H24OP+ 3 95.1559 6.3 + 99.9487 C2NP2+ 1 99.95 -13.89 + 105.9693 CHNO3P+ 2 105.9689 4.03 + 115.0412 C8H5N+ 6 115.0417 -3.5 + 115.1097 H20O4P+ 6 115.1094 2.92 + 135.0271 C2H5N3O4+ 5 135.0275 -2.72 + 152.0577 C7H8N2O2+ 8 152.058 -2.01 + 153.1636 C11H21+ 4 153.1638 -1.23 + 153.9313 N2O4P2+ 1 153.9328 -9.34 + 154.0885 C2H20O3P2+ 9 154.0882 1.79 + 156.1114 H19N3O4P+ 10 156.1108 4.16 + 160.1743 H24N4O5+ 4 160.1741 1.31 + 176.1329 C5H24NOP2+ 11 176.1328 0.85 + 188.0252 C4H8N5P2+ 15 188.0249 1.25 + 190.0969 CH22NO5P2+ 13 190.0968 0.69 + 214.9142 C2HO8P2+ 1 214.9141 0.46 + 215.0113 C13HN3O+ 19 215.0114 -0.38 + 232.0109 CH14O9P2+ 25 232.0108 0.83 + 238.0688 H20N2O8P2+ 23 238.0689 -0.43 + 252.1572 C11H24O6+ 14 252.1567 1.91 + 290.2068 C16H26N4O+ 1 290.2101 -11.4 + 318.9062 C3N2O14P+ 7 318.9082 -6.23 + 321.0862 C3H19N3O14+ 35 321.0862 0.13 + 332.9614 C16H3N2O3P2+ 32 332.9613 0.28 + 334.0901 C5H24N2O10P2+ 37 334.0901 0.11 + 392.0561 C7H21O16P+ 33 392.0562 -0.08 + 394.1547 C10H26N4O12+ 6 394.1542 1.44 + 405.1627 C15H25N4O9+ 2 405.1616 2.58 + 444.0312 C14H13N4O11P+ 25 444.0313 -0.3 + 444.167 C13H26N5O12+ 1 444.1572 21.97 + 444.923 C13H5NO13P2+ 16 444.9231 -0.04 + 445.0279 C15H14N2O12P+ 24 445.0279 0.1 + 464.975 C16H9N3O10P2+ 18 464.9758 -1.65 + 466.9147 C9H3N5O14P2+ 12 466.9146 0.06 + 472.8879 C7HN5O16P2+ 4 472.8888 -2.01 + 561.9462 C15H8N4O16P2+ 2 561.9405 10.15 +PK$NUM_PEAK: 38 +PK$PEAK: m/z int. rel.int. + 71.0324 4 2 + 95.1279 16 11 + 95.1565 6 4 + 99.9487 7.1 4 + 105.9693 4.1 2 + 115.0412 56.2 38 + 115.1097 41 28 + 135.0271 84.4 58 + 152.0577 1441.5 999 + 153.1636 4 2 + 153.9313 2 1 + 154.0885 6.1 4 + 156.1114 84.1 58 + 160.1743 13.1 9 + 176.1329 9 6 + 188.0252 25.1 17 + 190.0969 7.2 4 + 214.9142 96.1 66 + 215.0113 7 4 + 232.0109 31.2 21 + 238.0688 29.1 20 + 252.1572 5.3 3 + 290.2068 13.3 9 + 318.9062 2.2 1 + 321.0862 13 9 + 332.9614 5 3 + 334.0901 5.2 3 + 392.0561 5.3 3 + 394.1547 15.1 10 + 405.1627 33.7 23 + 444.0312 411.9 285 + 444.167 21 14 + 444.923 43.7 30 + 445.0279 42.9 29 + 464.975 8.1 5 + 466.9147 4.1 2 + 472.8879 4.1 2 + 561.9462 16.1 11 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101906_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101906_EF88.txt new file mode 100644 index 00000000000..57d2c9b1c07 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101906_EF88.txt @@ -0,0 +1,112 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101906_EF88 +RECORD_TITLE: N-ACETYLMANNOSAMINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1019 +CH$NAME: N-ACETYLMANNOSAMINE +CH$NAME: N-[(2R,3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C8H15NO6 +CH$EXACT_MASS: 221.0899 +CH$SMILES: [H][C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O +CH$IUPAC: InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8-/m1/s1 +CH$LINK: CAS 3615-17-6 +CH$LINK: CHEBI 63154 +CH$LINK: PUBCHEM CID:11096158 +CH$LINK: INCHIKEY OVRNDRQMDRJTHS-OZRXBMAMSA-N +CH$LINK: CHEMSPIDER 9271300 +CH$LINK: COMPTOX DTXSID20884420 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-995 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.219 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 244.0791 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 288989 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-001i-9400000000-d77802e6a7a196f72da6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0393 C3H5+ 1 41.0386 16.79 + 43.0181 C2H3O+ 1 43.0178 6.28 + 44.0486 C2H6N+ 1 44.0495 -20.59 + 55.0543 C4H7+ 1 55.0542 1.2 + 56.0493 C3H6N+ 1 56.0495 -2.82 + 60.0441 C2H6NO+ 1 60.0444 -4.88 + 68.0487 C4H6N+ 1 68.0495 -10.92 + 69.0327 C4H5O+ 1 69.0335 -11.22 + 70.0613 CH10O3+ 1 70.0624 -16.31 + 71.0487 C4H7O+ 1 71.0491 -6.8 + 72.0442 C3H6NO+ 1 72.0444 -3.32 + 80.0492 C5H6N+ 1 80.0495 -2.95 + 81.0336 C5H5O+ 1 81.0335 1.18 + 82.026 CH6O4+ 1 82.0261 -1.32 + 84.0439 C4H6NO+ 1 84.0444 -5.5 + 85.0881 C5H11N+ 1 85.0886 -5.7 + 86.0942 C2H14O3+ 1 86.0937 4.93 + 87.0432 C4H7O2+ 1 87.0441 -9.82 + 96.0436 C5H6NO+ 2 96.0444 -8.22 + 97.0279 C5H5O2+ 1 97.0284 -5.58 + 98.0582 C2H10O4+ 2 98.0574 8.62 + 99.0511 CH9NO4+ 1 99.0526 -15.48 + 100.0373 CH8O5+ 2 100.0366 7.15 + 103.0419 C7H5N+ 1 103.0417 2.2 + 109.0279 C6H5O2+ 1 109.0284 -4.98 + 110.0602 C6H8NO+ 1 110.06 1.83 + 124.0346 C3H8O5+ 1 124.0366 -16.07 + 126.053 C3H10O5+ 2 126.0523 5.94 + 132.075 C6H12O3+ 1 132.0781 -23.67 + 138.0531 C4H10O5+ 2 138.0523 5.73 + 144.0631 C3H12O6+ 2 144.0628 1.85 + 168.0653 C8H10NO3+ 2 168.0655 -1.23 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 41.0393 600.8 38 + 43.0181 1306.8 83 + 44.0486 85.2 5 + 55.0543 111.1 7 + 56.0493 850.9 54 + 60.0441 382.8 24 + 68.0487 155.6 9 + 69.0327 505.7 32 + 70.0613 241.3 15 + 71.0487 64.4 4 + 72.0442 206.5 13 + 80.0492 297 18 + 81.0336 885.1 56 + 82.026 165 10 + 84.0439 15619 999 + 85.0881 57 3 + 86.0942 16 1 + 87.0432 137 8 + 96.0436 2304.5 147 + 97.0279 1000.9 64 + 98.0582 1215.6 77 + 99.0511 254.9 16 + 100.0373 159.7 10 + 103.0419 39.3 2 + 109.0279 924.1 59 + 110.0602 63 4 + 124.0346 75.6 4 + 126.053 4415.1 282 + 132.075 62 3 + 138.0531 5255.2 336 + 144.0631 931.5 59 + 168.0653 70.1 4 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101906_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101906_F638.txt new file mode 100644 index 00000000000..4e8fde4d6cf --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101906_F638.txt @@ -0,0 +1,116 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101906_F638 +RECORD_TITLE: N-ACETYLMANNOSAMINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.15 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1019 +CH$NAME: N-ACETYLMANNOSAMINE +CH$NAME: N-[(2R,3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C8H15NO6 +CH$EXACT_MASS: 221.0899 +CH$SMILES: [H][C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O +CH$IUPAC: InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8-/m1/s1 +CH$LINK: CAS 3615-17-6 +CH$LINK: CHEBI 63154 +CH$LINK: PUBCHEM CID:11096158 +CH$LINK: INCHIKEY OVRNDRQMDRJTHS-OZRXBMAMSA-N +CH$LINK: CHEMSPIDER 9271300 +CH$LINK: COMPTOX DTXSID20884420 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-974 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 244.0791 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 345697 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-005i-4900000000-81c4ca3c07bc33ef500c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0501 C3H6N+ 1 56.0495 10.71 + 60.0458 C2H6NO+ 1 60.0444 24.27 + 69.0326 C4H5O+ 1 69.0335 -12.64 + 71.0493 C4H7O+ 1 71.0491 1.62 + 82.0665 C5H8N+ 1 82.0651 16.68 + 83.0124 C4H3O2+ 1 83.0128 -4.6 + 84.0461 C4H6NO+ 1 84.0444 20.36 + 85.0878 C5H11N+ 2 85.0886 -9.62 + 87.046 C4H7O2+ 1 87.0441 22.8 + 88.0392 C3H6NO2+ 1 88.0393 -1 + 90.0517 H10O5+ 1 90.0523 -6.03 + 96.0467 C5H6NO+ 1 96.0444 23.85 + 97.0299 C5H5O2+ 1 97.0284 15.87 + 98.062 C5H8NO+ 1 98.06 20 + 100.0406 C4H6NO2+ 1 100.0393 12.77 + 102.0538 C4H8NO2+ 2 102.055 -11.46 + 103.0947 C2H15O4+ 1 103.0965 -17.24 + 108.0412 C3H8O4+ 1 108.0417 -5.03 + 109.0272 C6H5O2+ 1 109.0284 -11.21 + 114.0545 C5H8NO2+ 2 114.055 -3.92 + 116.07 C5H10NO2+ 2 116.0706 -5.27 + 124.0398 C6H6NO2+ 1 124.0393 4.07 + 126.0564 C6H8NO2+ 1 126.055 11.71 + 138.0572 C7H8NO2+ 1 138.055 16.38 + 139.0635 C7H9NO2+ 2 139.0628 5.47 + 144.067 C6H10NO3+ 1 144.0655 10.61 + 150.038 C4H8NO5+ 1 150.0397 -11.18 + 162.0748 C6H12NO4+ 1 162.0761 -8.08 + 166.0806 C6H14O5+ 1 166.0836 -17.85 + 168.0673 C8H10NO3+ 1 168.0655 10.75 + 186.079 C8H12NO4+ 1 186.0761 15.7 + 187.0866 C8H13NO4+ 1 187.0839 14.26 + 204.0899 C8H14NO5+ 1 204.0866 15.86 + 222.0981 C8H16NO6+ 1 222.0972 3.88 +PK$NUM_PEAK: 34 +PK$PEAK: m/z int. rel.int. + 56.0501 308 19 + 60.0458 520.5 32 + 69.0326 384.2 24 + 71.0493 303.2 19 + 82.0665 39.2 2 + 83.0124 33.5 2 + 84.0461 10847.5 686 + 85.0878 53.9 3 + 87.046 21 1 + 88.0392 35.2 2 + 90.0517 33.1 2 + 96.0467 1895 120 + 97.0299 339.7 21 + 98.062 788.9 49 + 100.0406 35.8 2 + 102.0538 251.8 15 + 103.0947 47 2 + 108.0412 102.5 6 + 109.0272 319.4 20 + 114.0545 122.2 7 + 116.07 93 5 + 124.0398 136.2 8 + 126.0564 15774.1 999 + 138.0572 7947.9 503 + 139.0635 17 1 + 144.067 2285.1 144 + 150.038 58 3 + 162.0748 131.4 8 + 166.0806 37.2 2 + 168.0673 1206.1 76 + 186.079 1196.6 75 + 187.0866 17.8 1 + 204.0899 1963.5 124 + 222.0981 56.9 3 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101906_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101906_FB57.txt new file mode 100644 index 00000000000..e624d2296e8 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P101906_FB57.txt @@ -0,0 +1,107 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P101906_FB57 +RECORD_TITLE: N-ACETYLMANNOSAMINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1019 +CH$NAME: N-ACETYLMANNOSAMINE +CH$NAME: N-[(2R,3S,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C8H15NO6 +CH$EXACT_MASS: 221.0899 +CH$SMILES: [H][C@@]1(O)O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O +CH$IUPAC: InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6-,7-,8-/m1/s1 +CH$LINK: CAS 3615-17-6 +CH$LINK: CHEBI 63154 +CH$LINK: PUBCHEM CID:11096158 +CH$LINK: INCHIKEY OVRNDRQMDRJTHS-OZRXBMAMSA-N +CH$LINK: CHEMSPIDER 9271300 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-956 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 244.0793 +MS$FOCUSED_ION: PRECURSOR_M/Z 222.0972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 173666 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-053v-9000000000-790dcb072d87f99c759f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0175 C2H2N+ 1 40.0182 -17.32 + 41.0391 C3H5+ 1 41.0386 12.47 + 43.0187 C2H3O+ 1 43.0178 20.45 + 43.0535 C3H7+ 1 43.0542 -17.82 + 53.039 C4H5+ 1 53.0386 7.77 + 55.0174 C3H3O+ 1 55.0178 -8.56 + 56.0499 C3H6N+ 1 56.0495 8.36 + 58.0627 H10O3+ 1 58.0624 3.81 + 60.0455 C2H6NO+ 1 60.0444 17.89 + 68.0484 C4H6N+ 2 68.0495 -15.34 + 69.0344 C4H5O+ 1 69.0335 12.89 + 70.0666 C4H8N+ 1 70.0651 20.93 + 73.0271 C3H5O2+ 1 73.0284 -17.36 + 80.049 C5H6N+ 1 80.0495 -5.78 + 82.0645 C5H8N+ 2 82.0651 -8.16 + 83.0349 CH7O4+ 2 83.0339 11.88 + 84.0438 C4H6NO+ 1 84.0444 -6.67 + 85.085 C2H13O3+ 1 85.0859 -10.97 + 86.0608 C4H8NO+ 1 86.06 9.17 + 96.0439 C5H6NO+ 2 96.0444 -5.04 + 97.0271 C5H5O2+ 1 97.0284 -13.08 + 98.0609 C5H8NO+ 1 98.06 8.96 + 99.0889 C2H13NO3+ 1 99.089 -1 + 100.0365 CH8O5+ 1 100.0366 -1.22 + 109.0926 H15NO5+ 1 109.0945 -16.88 + 110.0461 C2H8NO4+ 1 110.0448 11.95 + 110.1103 C8H14+ 1 110.109 11.69 + 115.0461 CH9NO5+ 1 115.0475 -12.28 + 138.0532 C4H10O5+ 2 138.0523 7 + 147.0085 C8H3O3+ 1 147.0077 5.72 +PK$NUM_PEAK: 30 +PK$PEAK: m/z int. rel.int. + 40.0175 72 14 + 41.0391 1577.3 315 + 43.0187 1724.3 344 + 43.0535 498 99 + 53.039 1356.7 271 + 55.0174 903.1 180 + 56.0499 2733.1 546 + 58.0627 61.9 12 + 60.0455 557.6 111 + 68.0484 738.5 147 + 69.0344 1148.8 229 + 70.0666 366 73 + 73.0271 130.1 26 + 80.049 329 65 + 82.0645 320.2 64 + 83.0349 430.8 86 + 84.0438 4997.5 999 + 85.085 12.1 2 + 86.0608 46.2 9 + 96.0439 3312.5 662 + 97.0271 827 165 + 98.0609 277.2 55 + 99.0889 7 1 + 100.0365 87.5 17 + 109.0926 15.3 3 + 110.0461 36.2 7 + 110.1103 9.6 1 + 115.0461 73.3 14 + 138.0532 504.3 100 + 147.0085 17.4 3 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102001_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102001_EF88.txt new file mode 100644 index 00000000000..ecdfe0e776e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102001_EF88.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102001_EF88 +RECORD_TITLE: METHYLGUANIDINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1020 +CH$NAME: METHYLGUANIDINE +CH$NAME: 2-methylguanidine +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C2H7N3 +CH$EXACT_MASS: 73.06400 +CH$SMILES: CNC(N)=N +CH$IUPAC: InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5) +CH$LINK: CAS 471-29-4 +CH$LINK: CHEBI 16628 +CH$LINK: KEGG C02294 +CH$LINK: PUBCHEM CID:10111 +CH$LINK: INCHIKEY CHJJGSNFBQVOTG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9707 +CH$LINK: COMPTOX DTXSID4020872 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-997 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 74.0724 +MS$FOCUSED_ION: PRECURSOR_M/Z 74.0713 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3051409 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a4i-9000000000-a716204b0dc0ddc0a347 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0217 CH2N2+ 1 42.0212 10.04 + 55.0297 C2H3N2+ 1 55.0291 10.76 + 57.0457 C2H5N2+ 1 57.0447 16.61 + 74.0718 C2H8N3+ 1 74.0713 7.26 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 42.0217 623.1 1 + 55.0297 1935.8 5 + 57.0457 340689 999 + 74.0718 12479.1 36 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102001_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102001_F638.txt new file mode 100644 index 00000000000..177203b8a18 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102001_F638.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102001_F638 +RECORD_TITLE: METHYLGUANIDINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1020 +CH$NAME: METHYLGUANIDINE +CH$NAME: 2-methylguanidine +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C2H7N3 +CH$EXACT_MASS: 73.06400 +CH$SMILES: CNC(N)=N +CH$IUPAC: InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5) +CH$LINK: CAS 471-29-4 +CH$LINK: CHEBI 16628 +CH$LINK: KEGG C02294 +CH$LINK: PUBCHEM CID:10111 +CH$LINK: INCHIKEY CHJJGSNFBQVOTG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9707 +CH$LINK: COMPTOX DTXSID4020872 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-998 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 74.0724 +MS$FOCUSED_ION: PRECURSOR_M/Z 74.0713 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5821898 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a4i-9000000000-ad2520d3dc7bd43d628b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0296 CH3N2+ 1 43.0291 11.91 + 55.0289 C2H3N2+ 1 55.0291 -3.39 + 57.0451 C2H5N2+ 1 57.0447 6.8 + 59.0478 CH5N3+ 1 59.0478 -0.43 + 74.0712 C2H8N3+ 1 74.0713 -0.61 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 43.0296 43395 83 + 55.0289 1378.4 2 + 57.0451 516847.7 999 + 59.0478 1277 2 + 74.0712 240100.7 464 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102001_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102001_FB57.txt new file mode 100644 index 00000000000..b5987f7f9e0 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102001_FB57.txt @@ -0,0 +1,59 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102001_FB57 +RECORD_TITLE: METHYLGUANIDINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1020 +CH$NAME: METHYLGUANIDINE +CH$NAME: 2-methylguanidine +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C2H7N3 +CH$EXACT_MASS: 73.06400 +CH$SMILES: CNC(N)=N +CH$IUPAC: InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5) +CH$LINK: CAS 471-29-4 +CH$LINK: CHEBI 16628 +CH$LINK: KEGG C02294 +CH$LINK: PUBCHEM CID:10111 +CH$LINK: INCHIKEY CHJJGSNFBQVOTG-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 9707 +CH$LINK: COMPTOX DTXSID4020872 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-998 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.219 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 74.0723 +MS$FOCUSED_ION: PRECURSOR_M/Z 74.0713 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 747091 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-9000000000-ac16076e3d8b5ec904a1 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0139 CHN2+ 1 41.0134 10.75 + 42.0219 CH2N2+ 1 42.0212 16.19 + 43.0295 CH3N2+ 1 43.0291 9.07 + 55.0284 C2H3N2+ 1 55.0291 -12.64 + 57.0443 C2H5N2+ 1 57.0447 -7.46 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 41.0139 137.8 1 + 42.0219 4213.3 52 + 43.0295 80273.1 999 + 55.0284 1147 14 + 57.0443 19576.7 243 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102101_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102101_EF88.txt new file mode 100644 index 00000000000..55344438675 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102101_EF88.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102101_EF88 +RECORD_TITLE: GUANOSINEMONOPHOSPHATE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1021 +CH$NAME: GUANOSINEMONOPHOSPHATE +CH$NAME: CID 6804 +CH$NAME: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H14N5O8P +CH$EXACT_MASS: 363.0580 +CH$SMILES: NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 +CH$IUPAC: InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 +CH$LINK: CAS 85-32-5 +CH$LINK: CHEBI 17345 +CH$LINK: KEGG C00144 +CH$LINK: PUBCHEM CID:6804 +CH$LINK: INCHIKEY RQFCJASXJCIDSX-UUOKFMHZSA-N +CH$LINK: CHEMSPIDER 6545 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-990 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.356 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 364.0653 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 60160 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udi-0900000000-5599ab66e741f54d4f0a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 75.9785 CO4+ 1 75.9791 -8.63 + 80.0216 H4N2O3+ 1 80.0216 -0.67 + 80.0827 C3H12O2+ 2 80.0832 -6.13 + 92.9974 CH4NO2P+ 2 92.9974 -0.35 + 97.027 C3H3N3O+ 3 97.0271 -0.73 + 109.0409 C3H10O2P+ 4 109.0413 -3.69 + 110.0292 C6H7P+ 1 110.028 10.72 + 112.0957 CH12N4O2+ 2 112.0955 1.89 + 114.0744 H10N4O3+ 2 114.0747 -3.05 + 121.0973 C4H13N2O2+ 3 121.0972 1.27 + 135.027 C2H5N3O4+ 4 135.0275 -3.48 + 147.0425 C7H5N3O+ 7 147.0427 -1.37 + 152.0538 C2H8N4O4+ 5 152.054 -1.28 + 154.001 C5H2N2O4+ 7 154.0009 0.83 + 155.9851 C5H3NO3P+ 6 155.9845 4.13 + 164.1212 C9H14N3+ 1 164.1182 18.2 + 177.0206 C8H6N2OP+ 8 177.0212 -3.68 + 205.982 H5N3O8P+ 8 205.9809 5.25 + 322.982 C10H4N4O7P+ 1 322.9812 2.34 + 337.9508 C9HN5O8P+ 1 337.9557 -14.65 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 75.9785 20 3 + 80.0216 100.8 17 + 80.0827 9.2 1 + 92.9974 22.2 3 + 97.027 515.3 90 + 109.0409 80 14 + 110.0292 45 7 + 112.0957 24 4 + 114.0744 20.2 3 + 121.0973 13.1 2 + 135.027 525.8 92 + 147.0425 25.5 4 + 152.0538 5696.1 999 + 154.001 6 1 + 155.9851 16 2 + 164.1212 7 1 + 177.0206 22 3 + 205.982 7.3 1 + 322.982 20.3 3 + 337.9508 22.6 3 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102101_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102101_F638.txt new file mode 100644 index 00000000000..34cce132825 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102101_F638.txt @@ -0,0 +1,98 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102101_F638 +RECORD_TITLE: GUANOSINEMONOPHOSPHATE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.19 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1021 +CH$NAME: GUANOSINEMONOPHOSPHATE +CH$NAME: CID 6804 +CH$NAME: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H14N5O8P +CH$EXACT_MASS: 363.0580 +CH$SMILES: NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 +CH$IUPAC: InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 +CH$LINK: CAS 85-32-5 +CH$LINK: CHEBI 17345 +CH$LINK: KEGG C00144 +CH$LINK: PUBCHEM CID:6804 +CH$LINK: INCHIKEY RQFCJASXJCIDSX-UUOKFMHZSA-N +CH$LINK: CHEMSPIDER 6545 +CH$LINK: COMPTOX DTXSID9044295 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.323 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 364.0653 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 68790 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udi-0900000000-0ec0024933a740e6ed04 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 62.0488 CH6N2O+ 1 62.0475 20.96 + 97.0307 CH8NO2P+ 2 97.0287 20.09 + 97.099 C2H13N2O2+ 2 97.0972 19.39 + 105.0871 H13N2O4+ 2 105.087 1.05 + 109.0459 CH7N3O3+ 1 109.0482 -21.36 + 110.0292 C6H7P+ 1 110.028 10.63 + 111.0618 CH9N3O3+ 1 111.0638 -18.68 + 135.029 H10NO5P+ 7 135.0291 -0.66 + 135.125 C4H15N4O+ 1 135.124 7.33 + 151.0079 CH3N4O5+ 5 151.0098 -12.51 + 152.056 H13N2O5P+ 8 152.0557 2.18 + 153.1163 C9H15NO+ 2 153.1148 9.9 + 153.9847 C9HNP+ 4 153.9841 3.84 + 154.0565 CH8N5O4+ 6 154.0571 -3.88 + 166.1055 C4H14N4O3+ 2 166.106 -3.25 + 184.0501 C10H6N3O+ 7 184.0505 -2.36 + 204.9471 C3N3O6P+ 1 204.9519 -23.68 + 221.0199 C5H8N3O5P+ 10 221.0196 1.28 + 250.0383 C10H9N3O3P+ 7 250.0376 2.95 + 250.9337 C9O7P+ 1 250.9376 -15.45 + 282.944 C8N2O8P+ 2 282.9387 18.94 + 287.0941 C10H15N4O6+ 1 287.0986 -15.54 + 294.9782 C10H4N2O7P+ 3 294.9751 10.66 + 364.06 C10H15N5O8P+ 1 364.0653 -14.45 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 62.0488 25.5 3 + 97.0307 228.1 29 + 97.099 18.3 2 + 105.0871 8.3 1 + 109.0459 11 1 + 110.0292 41.2 5 + 111.0618 14.1 1 + 135.029 252.2 33 + 135.125 23 3 + 151.0079 58.1 7 + 152.056 7622.1 999 + 153.1163 19 2 + 153.9847 41.4 5 + 154.0565 37.1 4 + 166.1055 20.3 2 + 184.0501 112.3 14 + 204.9471 9.1 1 + 221.0199 9 1 + 250.0383 17 2 + 250.9337 28.6 3 + 282.944 15.2 1 + 287.0941 12.1 1 + 294.9782 17.1 2 + 364.06 278.4 36 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102101_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102101_FB57.txt new file mode 100644 index 00000000000..767c9993b9a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102101_FB57.txt @@ -0,0 +1,111 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102101_FB57 +RECORD_TITLE: GUANOSINEMONOPHOSPHATE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1021 +CH$NAME: GUANOSINEMONOPHOSPHATE +CH$NAME: CID 6804 +CH$NAME: [(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H14N5O8P +CH$EXACT_MASS: 363.0580 +CH$SMILES: NC1=NC2=C(N=CN2[C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)C(=O)N1 +CH$IUPAC: InChI=1S/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1 +CH$LINK: CAS 85-32-5 +CH$LINK: CHEBI 17345 +CH$LINK: KEGG C00144 +CH$LINK: PUBCHEM CID:6804 +CH$LINK: INCHIKEY RQFCJASXJCIDSX-UUOKFMHZSA-N +CH$LINK: CHEMSPIDER 6545 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-998 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.355 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 364.0653 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 50305 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udr-1900000000-795e2ec6b6661536860e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0289 C2H3N2+ 1 55.0291 -3.45 + 72.9926 C2HO3+ 1 72.992 7.98 + 79.0845 H9N5+ 1 79.0852 -9.25 + 80.0218 H4N2O3+ 1 80.0216 1.42 + 80.0751 C3H13P+ 1 80.0749 1.98 + 85.025 C2H3N3O+ 1 85.0271 -24.01 + 85.0868 C2H13O3+ 2 85.0859 9.79 + 93.0037 CH3NO4+ 1 93.0057 -20.57 + 97.0258 C3H3N3O+ 2 97.0271 -13.43 + 102.0297 C2H4N3O2+ 3 102.0298 -1.44 + 105.0302 C2H5N2O3+ 5 105.0295 7.01 + 109.051 C4H5N4+ 5 109.0509 0.78 + 110.0323 CH6N2O4+ 2 110.0322 0.81 + 111.0807 C3H14NOP+ 4 111.0808 -0.37 + 111.9698 C4HO2P+ 1 111.9709 -9.95 + 129.0115 C5H6O2P+ 4 129.01 11.32 + 135.0271 C2H5N3O4+ 5 135.0275 -2.53 + 136.0298 C7H7NP+ 4 136.0311 -9.58 + 136.1027 C4H15N3P+ 2 136.0998 21.59 + 152.0539 C2H8N4O4+ 5 152.054 -0.68 + 153.1222 C3H15N5O2+ 1 153.122 0.81 + 157.1247 C7H15N3O+ 1 157.121 23.53 + 162.0574 C10H11P+ 7 162.0593 -11.89 + 168.9827 C8N3P+ 5 168.9824 1.49 + 174.0062 C4H5N3O3P+ 9 174.0063 -0.62 + 191.9642 C3N2O8+ 4 191.9649 -3.69 + 201.0926 C7H14N4OP+ 2 201.09 12.81 + 206.9945 C6H2N5O2P+ 7 206.9941 1.95 + 213.0299 C7H8N3O3P+ 9 213.0298 0.69 + 259.9704 C6H3N3O7P+ 4 259.9703 0.16 + 314.068 C10H13N5O5P+ 3 314.0649 9.87 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 55.0289 340.4 132 + 72.9926 14.3 5 + 79.0845 13.5 5 + 80.0218 93.8 36 + 80.0751 8.4 3 + 85.025 104.7 40 + 85.0868 7.2 2 + 93.0037 37 14 + 97.0258 184.9 71 + 102.0297 6.4 2 + 105.0302 32.2 12 + 109.051 45.1 17 + 110.0323 352.2 136 + 111.0807 7.6 2 + 111.9698 30.9 12 + 129.0115 31.3 12 + 135.0271 1918.1 745 + 136.0298 43.3 16 + 136.1027 13.1 5 + 152.0539 2569.9 999 + 153.1222 11 4 + 157.1247 6 2 + 162.0574 11 4 + 168.9827 19.5 7 + 174.0062 3.1 1 + 191.9642 9.1 3 + 201.0926 8 3 + 206.9945 16.5 6 + 213.0299 14 5 + 259.9704 9.3 3 + 314.068 26.3 10 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102102_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102102_EF88.txt new file mode 100644 index 00000000000..e4a4cd0290c --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102102_EF88.txt @@ -0,0 +1,278 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102102_EF88 +RECORD_TITLE: N-ACETYLNEURAMINATE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1021 +CH$NAME: N-ACETYLNEURAMINATE +CH$NAME: 5-N-Acetyl-beta-D-neuraminic acid +CH$NAME: (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C11H19NO9 +CH$EXACT_MASS: 309.1060 +CH$SMILES: CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O +CH$IUPAC: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1 +CH$LINK: CAS 131-48-6 +CH$LINK: CHEBI 45744 +CH$LINK: KEGG C19910 +CH$LINK: PUBCHEM CID:445063 +CH$LINK: INCHIKEY SQVRNKJHWKZAKO-PFQGKNLYSA-N +CH$LINK: CHEMSPIDER 392810 +CH$LINK: COMPTOX DTXSID80864309 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-975 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.219 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 310.1133 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 270849 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-02mj-2910000000-def0afb3240323b20a13 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0388 C3H5+ 1 41.0386 6.48 + 43.0181 C2H3O+ 1 43.0178 4.97 + 45.0332 C2H5O+ 1 45.0335 -7.11 + 46.0657 C2H8N+ 1 46.0651 12.99 + 55.0187 C3H3O+ 1 55.0178 15.45 + 56.0471 H8O3+ 1 56.0468 4.84 + 57.0321 C3H5O+ 1 57.0335 -24.2 + 60.045 C2H6NO+ 1 60.0444 10.71 + 61.0292 C2H5O2+ 1 61.0284 12.43 + 67.0527 C5H7+ 1 67.0542 -23.13 + 69.0332 C4H5O+ 1 69.0335 -4.49 + 71.0142 C3H3O2+ 1 71.0128 19.81 + 73.0272 C3H5O2+ 1 73.0284 -16.1 + 77.038 C6H5+ 1 77.0386 -7.97 + 77.0968 C4H13O+ 1 77.0961 9.26 + 78.0325 C5H4N+ 2 78.0338 -17.08 + 79.0546 C6H7+ 1 79.0542 4.64 + 80.0451 C2H8O3+ 1 80.0468 -20.69 + 81.0325 C5H5O+ 1 81.0335 -12.36 + 82.0648 C5H8N+ 1 82.0651 -4.02 + 84.0462 C4H6NO+ 1 84.0444 21.97 + 91.0376 C3H7O3+ 1 91.039 -14.89 + 96.0437 C5H6NO+ 2 96.0444 -7.64 + 97.03 C5H5O2+ 1 97.0284 16.32 + 98.0578 C2H10O4+ 2 98.0574 4.77 + 101.0325 H7NO5+ 1 101.0319 5.82 + 103.0393 C4H7O3+ 2 103.039 2.85 + 104.0464 C4H8O3+ 1 104.0468 -3.73 + 106.0665 C7H8N+ 1 106.0651 12.93 + 107.0469 C7H7O+ 1 107.0491 -20.75 + 108.0394 C3H8O4+ 1 108.0417 -21.32 + 109.0265 C6H5O2+ 1 109.0284 -17.68 + 110.0576 C3H10O4+ 2 110.0574 2.51 + 111.0456 C6H7O2+ 1 111.0441 14.07 + 112.0391 C5H6NO2+ 2 112.0393 -1.85 + 113.0244 C5H5O3+ 2 113.0233 9.46 + 114.0553 C5H8NO2+ 1 114.055 3.19 + 119.096 C5H13NO2+ 1 119.0941 16.35 + 120.0457 C7H6NO+ 1 120.0444 11.07 + 121.028 C7H5O2+ 1 121.0284 -3.3 + 122.057 C4H10O4+ 2 122.0574 -2.85 + 123.046 C7H7O2+ 1 123.0441 16.09 + 124.0415 C6H6NO2+ 1 124.0393 17.93 + 125.024 C6H5O3+ 2 125.0233 5.77 + 126.056 C6H8NO2+ 1 126.055 8.04 + 128.0372 C5H6NO3+ 1 128.0342 23.17 + 129.0207 C8H3NO+ 2 129.0209 -1.93 + 130.0474 C2H10O6+ 2 130.0472 1.65 + 131.0576 C5H9NO3+ 2 131.0577 -0.63 + 132.0513 CH10NO6+ 1 132.0503 7.76 + 133.0371 C4H7NO4+ 2 133.037 0.78 + 134.0572 C5H10O4+ 2 134.0574 -0.86 + 136.0427 H10NO7+ 2 136.0452 -18.44 + 137.022 C7H5O3+ 1 137.0233 -9.52 + 138.0508 C4H10O5+ 1 138.0523 -10.46 + 139.04 C7H7O3+ 2 139.039 7.71 + 140.0588 C11H8+ 2 140.0621 -22.97 + 142.0528 C6H8NO3+ 1 142.0499 20.75 + 144.0671 C6H10NO3+ 1 144.0655 10.95 + 150.058 CH12NO7+ 2 150.0608 -18.79 + 151.0406 C11H5N+ 2 151.0417 -6.69 + 152.0696 C8H10NO2+ 2 152.0706 -6.91 + 153.0364 C4H9O6+ 2 153.0394 -19.11 + 154.0488 C7H8NO3+ 2 154.0499 -6.84 + 155.0358 C10H5NO+ 2 155.0366 -4.91 + 156.0645 C7H10NO3+ 2 156.0655 -6.51 + 156.15 C10H20O+ 1 156.1509 -5.3 + 158.0259 C9H4NO2+ 2 158.0237 14.32 + 160.0435 C2H10NO7+ 1 160.0452 -10.25 + 161.0269 C2H9O8+ 2 161.0292 -14.48 + 162.0415 C5H8NO5+ 1 162.0397 11.16 + 163.0388 C9H7O3+ 1 163.039 -1.28 + 164.0709 C9H10NO2+ 2 164.0706 2 + 166.0487 C8H8NO3+ 2 166.0499 -6.96 + 167.0339 C8H7O4+ 2 167.0339 0.22 + 168.0631 C5H12O6+ 2 168.0628 1.69 + 168.1526 C11H20O+ 1 168.1509 10.22 + 169.0459 H11NO9+ 2 169.0428 18.15 + 170.0676 C4H12NO6+ 1 170.0659 9.71 + 170.1561 C10H20NO+ 1 170.1539 12.68 + 172.0615 C7H10NO4+ 2 172.0604 6.32 + 178.0562 C2H12NO8+ 1 178.0557 2.42 + 179.0349 C9H7O4+ 1 179.0339 5.76 + 180.053 C5H10NO6+ 1 180.0503 15.43 + 181.0587 C5H11NO6+ 2 181.0581 3.45 + 181.1479 C11H19NO+ 1 181.1461 9.84 + 182.0437 C8H8NO4+ 2 182.0448 -5.96 + 182.1351 C7H20NO4+ 1 182.1387 -19.88 + 183.0324 C11H5NO2+ 2 183.0315 4.86 + 184.0564 C5H12O7+ 2 184.0578 -7.18 + 185.0473 C11H7NO2+ 2 185.0471 1.08 + 186.0714 C5H14O7+ 1 186.0734 -10.61 + 188.0753 C4H14NO7+ 1 188.0765 -6.13 + 196.0599 C9H10NO4+ 2 196.0604 -2.78 + 197.0438 C9H9O5+ 1 197.0444 -3.38 + 202.0254 C11H6O4+ 1 202.0261 -3.12 + 202.0808 C9H14O5+ 1 202.0836 -13.59 + 202.1463 C10H20NO3+ 1 202.1438 12.39 + 203.0523 C8H11O6+ 1 203.055 -13.47 + 204.0822 C5H16O8+ 2 204.084 -8.88 + 208.058 C7H12O7+ 2 208.0578 1.11 + 214.0725 C9H12NO5+ 2 214.071 6.97 + 215.053 C9H11O6+ 1 215.055 -9.53 + 217.0903 C6H17O8+ 2 217.0918 -7.09 + 218.0772 C9H14O6+ 1 218.0785 -5.84 + 221.0353 C10H7NO5+ 1 221.0319 15.43 + 227.0306 C5H9NO9+ 1 227.0272 15.21 + 232.0805 C9H14NO6+ 2 232.0816 -4.53 + 246.089 C7H18O9+ 1 246.0945 -22.4 + 248.1303 C11H20O6+ 1 248.1254 19.49 + 250.0954 C9H16NO7+ 1 250.0921 13.14 + 256.0839 C11H14NO6+ 2 256.0816 9.16 + 274.0925 C11H16NO7+ 1 274.0921 1.23 + 292.1056 C11H18NO8+ 1 292.1027 10.08 +PK$NUM_PEAK: 114 +PK$PEAK: m/z int. rel.int. + 41.0388 24.2 5 + 43.0181 244.5 53 + 45.0332 489.8 107 + 46.0657 63.2 13 + 55.0187 108.3 23 + 56.0471 274.9 60 + 57.0321 265.7 58 + 60.045 1815.8 397 + 61.0292 356.4 77 + 67.0527 97.4 21 + 69.0332 179.1 39 + 71.0142 38 8 + 73.0272 186.1 40 + 77.038 99.1 21 + 77.0968 7.1 1 + 78.0325 78 17 + 79.0546 221.4 48 + 80.0451 83.4 18 + 81.0325 198.1 43 + 82.0648 284.5 62 + 84.0462 1089.1 238 + 91.0376 55 12 + 96.0437 195 42 + 97.03 365.4 79 + 98.0578 232.5 50 + 101.0325 35 7 + 103.0393 711.8 155 + 104.0464 18 3 + 106.0665 315.7 69 + 107.0469 70.7 15 + 108.0394 281.1 61 + 109.0265 216.1 47 + 110.0576 329.1 71 + 111.0456 94.2 20 + 112.0391 1005.2 219 + 113.0244 97.1 21 + 114.0553 335 73 + 119.096 25.7 5 + 120.0457 490.1 107 + 121.028 4566.9 999 + 122.057 101.1 22 + 123.046 708 154 + 124.0415 436.9 95 + 125.024 176.8 38 + 126.056 580.2 126 + 128.0372 350.7 76 + 129.0207 43.1 9 + 130.0474 371.9 81 + 131.0576 29.8 6 + 132.0513 188.2 41 + 133.0371 56.2 12 + 134.0572 200.4 43 + 136.0427 525.3 114 + 137.022 126.8 27 + 138.0508 401 87 + 139.04 58.3 12 + 140.0588 219.3 47 + 142.0528 181 39 + 144.0671 113.7 24 + 150.058 627.3 137 + 151.0406 787.8 172 + 152.0696 187.2 40 + 153.0364 132.2 28 + 154.0488 611.2 133 + 155.0358 262.3 57 + 156.0645 225.2 49 + 156.15 32.1 7 + 158.0259 19.2 4 + 160.0435 180.4 39 + 161.0269 54.1 11 + 162.0415 40 8 + 163.0388 25.5 5 + 164.0709 68.3 14 + 166.0487 356.7 78 + 167.0339 1755.8 384 + 168.0631 1011 221 + 168.1526 63 13 + 169.0459 176.5 38 + 170.0676 108.2 23 + 170.1561 21 4 + 172.0615 439.2 96 + 178.0562 473.6 103 + 179.0349 774.1 169 + 180.053 56 12 + 181.0587 21.4 4 + 181.1479 9.1 1 + 182.0437 120.5 26 + 182.1351 12 2 + 183.0324 106.3 23 + 184.0564 294.5 64 + 185.0473 24 5 + 186.0714 287 62 + 188.0753 34.1 7 + 196.0599 815.9 178 + 197.0438 1539.9 336 + 202.0254 20 4 + 202.0808 86.1 18 + 202.1463 13 2 + 203.0523 11.2 2 + 204.0822 191.1 41 + 208.058 100.1 21 + 214.0725 759.7 166 + 215.053 206.1 45 + 217.0903 28 6 + 218.0772 9.2 2 + 221.0353 11.2 2 + 227.0306 32.1 7 + 232.0805 812.4 177 + 246.089 40 8 + 248.1303 13.3 2 + 250.0954 93 20 + 256.0839 128.1 28 + 274.0925 722.1 157 + 292.1056 138.4 30 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102102_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102102_F638.txt new file mode 100644 index 00000000000..d4dd90eb499 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102102_F638.txt @@ -0,0 +1,232 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102102_F638 +RECORD_TITLE: N-ACETYLNEURAMINATE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.15 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1021 +CH$NAME: N-ACETYLNEURAMINATE +CH$NAME: 5-N-Acetyl-beta-D-neuraminic acid +CH$NAME: (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C11H19NO9 +CH$EXACT_MASS: 309.1060 +CH$SMILES: CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O +CH$IUPAC: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1 +CH$LINK: CAS 131-48-6 +CH$LINK: CHEBI 45744 +CH$LINK: KEGG C19910 +CH$LINK: PUBCHEM CID:445063 +CH$LINK: INCHIKEY SQVRNKJHWKZAKO-PFQGKNLYSA-N +CH$LINK: CHEMSPIDER 392810 +CH$LINK: COMPTOX DTXSID80864309 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-1000 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 310.1133 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 206613 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00di-1980000000-f251a5582ef0fa0f1b4f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0468 H8O3+ 1 56.0468 -0.77 + 57.0335 C3H5O+ 1 57.0335 0.61 + 60.0449 C2H6NO+ 1 60.0444 7.91 + 67.0551 C5H7+ 1 67.0542 13.22 + 68.0457 CH8O3+ 1 68.0468 -16.22 + 73.0289 C3H5O2+ 1 73.0284 6.45 + 81.0319 C5H5O+ 1 81.0335 -19.66 + 84.0455 C4H6NO+ 1 84.0444 13.12 + 85.0267 C4H5O2+ 1 85.0284 -19.58 + 93.0315 C6H5O+ 1 93.0335 -21.27 + 94.1177 CH18O4+ 1 94.12 -23.56 + 95.0468 C6H7O+ 1 95.0491 -24.82 + 96.042 C2H8O4+ 2 96.0417 3.06 + 96.1359 CH20O4+ 2 96.1356 3.44 + 98.0559 C2H10O4+ 1 98.0574 -15.25 + 99.0701 C5H9NO+ 1 99.0679 22.21 + 103.0389 C4H7O3+ 1 103.039 -0.31 + 107.0555 H11O6+ 2 107.055 4.72 + 108.0454 C6H6NO+ 1 108.0444 9.79 + 112.0394 C5H6NO2+ 2 112.0393 0.44 + 113.0233 C5H5O3+ 2 113.0233 -0.34 + 114.056 C5H8NO2+ 1 114.055 8.95 + 118.0884 C5H12NO2+ 1 118.0863 18.52 + 121.0281 C7H5O2+ 1 121.0284 -2.2 + 122.0818 C4H12NO3+ 1 122.0812 5.06 + 123.0425 C7H7O2+ 1 123.0441 -12.36 + 124.0373 C3H8O5+ 2 124.0366 5.21 + 125.1072 C4H15NO3+ 1 125.1046 20.73 + 127.0365 C6H7O3+ 1 127.039 -19.37 + 128.0644 C10H8+ 1 128.0621 18.03 + 128.1211 C8H16O+ 1 128.1196 11.58 + 130.0491 C5H8NO3+ 2 130.0499 -6.21 + 133.0889 C9H11N+ 2 133.0886 2.32 + 135.0475 CH11O7+ 1 135.0499 -18.21 + 136.0419 C7H6NO2+ 2 136.0393 19.14 + 137.0221 C7H5O3+ 1 137.0233 -9.17 + 137.1013 C2H17O6+ 2 137.102 -4.89 + 138.0581 H12NO7+ 2 138.0608 -19.56 + 138.1344 C2H20NO5+ 1 138.1336 5.5 + 139.0973 C5H15O4+ 2 139.0965 6.19 + 140.0667 C4H12O5+ 1 140.0679 -8.78 + 142.0414 C10H6O+ 1 142.0413 0.34 + 146.0394 C2H10O7+ 2 146.0421 -18.69 + 148.0826 C2H14NO6+ 1 148.0816 7.14 + 149.0211 C8H5O3+ 1 149.0233 -14.83 + 150.0547 C8H8NO2+ 2 150.055 -1.66 + 151.0415 C11H5N+ 3 151.0417 -1.02 + 152.0651 C5H12O5+ 1 152.0679 -18.25 + 153.053 C8H9O3+ 1 153.0546 -10.28 + 154.0488 C7H8NO3+ 2 154.0499 -6.89 + 156.0619 C4H12O6+ 2 156.0628 -5.97 + 164.0652 C6H12O5+ 1 164.0679 -16.5 + 166.0502 C8H8NO3+ 2 166.0499 2.08 + 167.0349 C8H7O4+ 2 167.0339 5.98 + 168.073 CH14NO8+ 1 168.0714 9.66 + 169.038 C7H7NO4+ 2 169.037 5.89 + 170.0806 C8H12NO3+ 2 170.0812 -3.3 + 172.061 C7H10NO4+ 2 172.0604 3.15 + 178.0483 C6H10O6+ 2 178.0472 6.35 + 179.0342 C9H7O4+ 1 179.0339 1.99 + 182.0478 CH12NO9+ 2 182.0507 -15.88 + 184.0576 C5H12O7+ 2 184.0578 -1.04 + 185.0472 C11H7NO2+ 2 185.0471 0.52 + 186.0782 C8H12NO4+ 2 186.0761 11.15 + 188.0852 C5H16O7+ 1 188.0891 -20.27 + 188.1325 C9H18NO3+ 1 188.1281 23.05 + 194.0839 C10H12NO3+ 2 194.0812 14.02 + 196.0622 C9H10NO4+ 3 196.0604 8.9 + 197.0463 C9H9O5+ 1 197.0444 9.3 + 202.0386 C7H8NO6+ 1 202.0346 19.86 + 208.0483 C6H10NO7+ 1 208.0452 15.08 + 210.0787 C10H12NO4+ 2 210.0761 12.46 + 214.0697 C9H12NO5+ 2 214.071 -6.19 + 215.0518 C9H11O6+ 1 215.055 -14.97 + 220.0626 C11H10NO4+ 3 220.0604 9.64 + 222.0751 C11H12NO4+ 2 222.0761 -4.39 + 225.03 C9H7NO6+ 1 225.0268 14.06 + 226.0738 C10H12NO5+ 2 226.071 12.48 + 232.0835 C9H14NO6+ 2 232.0816 8.29 + 234.9832 C10H3O7+ 1 234.9873 -17.47 + 238.0652 C8H14O8+ 2 238.0683 -13.19 + 241.0662 C11H13O6+ 1 241.0707 -18.37 + 250.0957 C9H16NO7+ 1 250.0921 14.43 + 256.0813 C11H14NO6+ 2 256.0816 -1.13 + 259.0688 C10H13NO7+ 1 259.0687 0.5 + 274.096 C11H16NO7+ 1 274.0921 14.28 + 277.1104 C11H19NO7+ 1 277.1156 -18.94 + 278.9775 C11H3O9+ 1 278.9772 1.17 + 289.0473 C10H11NO9+ 1 289.0428 15.62 + 292.1057 C11H18NO8+ 1 292.1027 10.23 + 310.1164 C11H20NO9+ 1 310.1133 10.25 +PK$NUM_PEAK: 91 +PK$PEAK: m/z int. rel.int. + 56.0468 34.1 5 + 57.0335 243.8 37 + 60.0449 821.5 125 + 67.0551 76.4 11 + 68.0457 125 19 + 73.0289 278.2 42 + 81.0319 33.2 5 + 84.0455 312.5 47 + 85.0267 124.1 18 + 93.0315 35.7 5 + 94.1177 15 2 + 95.0468 61.8 9 + 96.042 155 23 + 96.1359 14 2 + 98.0559 42 6 + 99.0701 12.6 1 + 103.0389 205.5 31 + 107.0555 125.4 19 + 108.0454 59.1 9 + 112.0394 457.8 70 + 113.0233 65.3 9 + 114.056 244 37 + 118.0884 36.1 5 + 121.0281 1683.2 257 + 122.0818 24.1 3 + 123.0425 145.2 22 + 124.0373 69.1 10 + 125.1072 35.8 5 + 127.0365 28.2 4 + 128.0644 98.5 15 + 128.1211 15.1 2 + 130.0491 103.3 15 + 133.0889 37.9 5 + 135.0475 156.4 23 + 136.0419 209 31 + 137.0221 42 6 + 137.1013 13.2 2 + 138.0581 150 22 + 138.1344 8.2 1 + 139.0973 19.6 2 + 140.0667 213.1 32 + 142.0414 37 5 + 146.0394 78 11 + 148.0826 26 3 + 149.0211 82.1 12 + 150.0547 466.3 71 + 151.0415 343.4 52 + 152.0651 142.2 21 + 153.053 108.4 16 + 154.0488 596.9 91 + 156.0619 184.3 28 + 164.0652 39.6 6 + 166.0502 159 24 + 167.0349 1731 264 + 168.073 119.2 18 + 169.038 16 2 + 170.0806 292 44 + 172.061 428.2 65 + 178.0483 219.9 33 + 179.0342 750.1 114 + 182.0478 110 16 + 184.0576 384.3 58 + 185.0472 131.3 20 + 186.0782 265.5 40 + 188.0852 51 7 + 188.1325 14 2 + 194.0839 68 10 + 196.0622 280.3 42 + 197.0463 1169 178 + 202.0386 10.6 1 + 208.0483 44 6 + 210.0787 169.5 25 + 214.0697 437.7 66 + 215.0518 917 140 + 220.0626 136.4 20 + 222.0751 9 1 + 225.03 12 1 + 226.0738 119 18 + 232.0835 799 122 + 234.9832 7 1 + 238.0652 144 22 + 241.0662 15 2 + 250.0957 465 71 + 256.0813 605.7 92 + 259.0688 18.1 2 + 274.096 6529.4 999 + 277.1104 25.2 3 + 278.9775 31.1 4 + 289.0473 16.6 2 + 292.1057 1264.5 193 + 310.1164 409.4 62 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102103_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102103_FB57.txt new file mode 100644 index 00000000000..561c0407352 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102103_FB57.txt @@ -0,0 +1,187 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102103_FB57 +RECORD_TITLE: N-ACETYLNEURAMINATE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1021 +CH$NAME: N-ACETYLNEURAMINATE +CH$NAME: 5-N-Acetyl-beta-D-neuraminic acid +CH$NAME: (2S,4S,5R,6R)-5-acetamido-2,4-dihydroxy-6-[(1R,2R)-1,2,3-trihydroxypropyl]oxane-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C11H19NO9 +CH$EXACT_MASS: 309.1060 +CH$SMILES: CC(=O)N[C@@H]1[C@@H](O)C[C@](O)(O[C@H]1[C@H](O)[C@H](O)CO)C(O)=O +CH$IUPAC: InChI=1S/C11H19NO9/c1-4(14)12-7-5(15)2-11(20,10(18)19)21-9(7)8(17)6(16)3-13/h5-9,13,15-17,20H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1 +CH$LINK: CAS 131-48-6 +CH$LINK: CHEBI 45744 +CH$LINK: KEGG C19910 +CH$LINK: PUBCHEM CID:445063 +CH$LINK: INCHIKEY SQVRNKJHWKZAKO-PFQGKNLYSA-N +CH$LINK: CHEMSPIDER 392810 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-996 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 310.1133 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 95348 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-006t-9700000000-93975078650b7c5b866b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0182 C2H3O+ 1 43.0178 9 + 51.0223 C4H3+ 1 51.0229 -11.45 + 54.0347 C3H4N+ 1 54.0338 15.61 + 55.0165 C3H3O+ 1 55.0178 -24.76 + 61.027 C2H5O2+ 1 61.0284 -22.9 + 65.038 C5H5+ 1 65.0386 -9.18 + 68.0495 C4H6N+ 1 68.0495 0.52 + 69.0328 C4H5O+ 1 69.0335 -9.36 + 70.0296 C3H4NO+ 1 70.0287 12.77 + 71.0126 C3H3O2+ 1 71.0128 -1.8 + 79.0549 C6H7+ 1 79.0542 8.36 + 80.0493 C5H6N+ 1 80.0495 -1.63 + 82.0253 CH6O4+ 1 82.0261 -9.61 + 82.0625 C2H10O3+ 1 82.0624 0.4 + 83.0383 C4H5NO+ 1 83.0366 20.45 + 84.0434 C4H6NO+ 2 84.0444 -11.58 + 92.0509 C6H6N+ 1 92.0495 15.67 + 94.0275 C5H4NO+ 2 94.0287 -13.54 + 94.0664 C6H8N+ 1 94.0651 13.61 + 95.0487 C6H7O+ 1 95.0491 -5.02 + 96.0426 C2H8O4+ 2 96.0417 9.56 + 97.0295 C5H5O2+ 1 97.0284 10.99 + 98.0569 C2H10O4+ 1 98.0574 -5.02 + 100.0372 CH8O5+ 2 100.0366 6.18 + 102.0334 C7H4N+ 2 102.0338 -4.59 + 103.0366 C4H7O3+ 1 103.039 -22.99 + 104.0481 C4H8O3+ 2 104.0468 12.12 + 104.1084 C5H14NO+ 1 104.107 13.41 + 106.0601 C4H10O3+ 1 106.0624 -22.13 + 106.1234 C5H16NO+ 1 106.1226 7.37 + 107.0497 C7H7O+ 1 107.0491 5.19 + 108.0404 C3H8O4+ 1 108.0417 -11.8 + 109.0943 H15NO5+ 1 109.0945 -1.8 + 110.0563 C3H10O4+ 1 110.0574 -9.87 + 112.1204 H18NO5+ 1 112.1179 22.05 + 114.0501 C2H10O5+ 1 114.0523 -19.19 + 118.9858 C2HNO5+ 1 118.9849 7.17 + 120.0422 C4H8O4+ 2 120.0417 3.95 + 121.0265 C7H5O2+ 1 121.0284 -15.67 + 122.0544 C4H10O4+ 1 122.0574 -24.54 + 123.0432 C7H7O2+ 1 123.0441 -6.65 + 124.04 C6H6NO2+ 1 124.0393 5.49 + 128.0345 C5H6NO3+ 2 128.0342 2.24 + 132.0387 C5H8O4+ 1 132.0417 -23.07 + 133.0186 C7H3NO2+ 2 133.0158 20.5 + 133.1012 C10H13+ 1 133.1012 0.02 + 134.0577 C5H10O4+ 2 134.0574 2.78 + 136.0434 H10NO7+ 1 136.0452 -12.96 + 137.0454 C4H9O5+ 2 137.0444 6.98 + 138.059 H12NO7+ 1 138.0608 -13.03 + 140.0362 C6H6NO3+ 1 140.0342 14.37 + 146.0574 C6H10O4+ 2 146.0574 0.49 + 146.0938 C7H14O3+ 2 146.0937 0.48 + 148.0272 C4H6NO5+ 1 148.024 21.6 + 150.0546 C8H8NO2+ 2 150.055 -2.2 + 152.0284 C11H4O+ 2 152.0257 17.86 + 152.0684 C5H12O5+ 2 152.0679 2.95 + 153.0005 C3H5O7+ 2 153.003 -16.11 + 153.0507 H11NO8+ 1 153.0479 18.02 + 154.0494 C7H8NO3+ 2 154.0499 -2.76 + 155.9796 CH2NO8+ 1 155.9775 13.73 + 156.0059 C6H4O5+ 2 156.0053 3.56 + 160.0346 C6H8O5+ 1 160.0366 -12.96 + 169.0392 C7H7NO4+ 2 169.037 13.39 + 185.1251 C6H19NO5+ 1 185.1258 -3.55 + 197.0345 C8H7NO5+ 1 197.0319 13.11 + 214.0601 C5H12NO8+ 1 214.0557 20.16 + 215.9871 C7H4O8+ 1 215.9901 -13.59 + 228.9602 C7HO9+ 1 228.9615 -5.91 +PK$NUM_PEAK: 69 +PK$PEAK: m/z int. rel.int. + 43.0182 459.8 366 + 51.0223 99.7 79 + 54.0347 60.8 48 + 55.0165 304.8 242 + 61.027 347.9 277 + 65.038 177.2 141 + 68.0495 633.1 504 + 69.0328 79.2 63 + 70.0296 14.1 11 + 71.0126 125.6 100 + 79.0549 227 180 + 80.0493 249.1 198 + 82.0253 106 84 + 82.0625 94.3 75 + 83.0383 197 156 + 84.0434 306.4 243 + 92.0509 133.6 106 + 94.0275 55.2 43 + 94.0664 86.4 68 + 95.0487 379.5 302 + 96.0426 363.3 289 + 97.0295 499.1 397 + 98.0569 338.7 269 + 100.0372 21.2 16 + 102.0334 23.1 18 + 103.0366 141.7 112 + 104.0481 165.4 131 + 104.1084 11.4 9 + 106.0601 258 205 + 106.1234 18.6 14 + 107.0497 48.1 38 + 108.0404 183.1 145 + 109.0943 9 7 + 110.0563 98.6 78 + 112.1204 13 10 + 114.0501 59.9 47 + 118.9858 13.2 10 + 120.0422 152 121 + 121.0265 1254.6 999 + 122.0544 99 78 + 123.0432 140 111 + 124.04 165.3 131 + 128.0345 35.9 28 + 132.0387 132.5 105 + 133.0186 78 62 + 133.1012 7 5 + 134.0577 38.4 30 + 136.0434 161.4 128 + 137.0454 79.4 63 + 138.059 138.1 109 + 140.0362 224.9 179 + 146.0574 35.6 28 + 146.0938 9.2 7 + 148.0272 73.6 58 + 150.0546 388.5 309 + 152.0284 52.9 42 + 152.0684 15.5 12 + 153.0005 35.8 28 + 153.0507 6 4 + 154.0494 70.4 56 + 155.9796 11.2 8 + 156.0059 7 5 + 160.0346 67.2 53 + 169.0392 6.3 5 + 185.1251 16 12 + 197.0345 43.6 34 + 214.0601 100.4 79 + 215.9871 7.3 5 + 228.9602 6 4 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102104_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102104_EF88.txt new file mode 100644 index 00000000000..ce65b8dc46c --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102104_EF88.txt @@ -0,0 +1,113 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102104_EF88 +RECORD_TITLE: THYMIDINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.10 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1021 +CH$NAME: THYMIDINE +CH$NAME: 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H14N2O5 +CH$EXACT_MASS: 242.0903 +CH$SMILES: CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O +CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 +CH$LINK: CAS 50-89-5 +CH$LINK: CHEBI 17748 +CH$LINK: KEGG C00214 +CH$LINK: PUBCHEM CID:5789 +CH$LINK: INCHIKEY IQFYYKKMVGJFEH-XLPZGREQSA-N +CH$LINK: CHEMSPIDER 5585 +CH$LINK: COMPTOX DTXSID5023661 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-977 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.253 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 127.05 +MS$FOCUSED_ION: PRECURSOR_M/Z 243.0975 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 142441 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-004i-3900000000-39716775095de0222890 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0549 C3H7+ 1 43.0542 15.54 + 44.0495 C2H6N+ 1 44.0495 1.41 + 45.0337 C2H5O+ 1 45.0335 4.66 + 53.0392 C4H5+ 1 53.0386 11.21 + 54.0337 C3H4N+ 1 54.0338 -1.83 + 54.1034 C2H14O+ 1 54.1039 -9.08 + 57.0698 C4H9+ 1 57.0699 -1.9 + 62.0588 C2H8NO+ 1 62.06 -19.74 + 65.036 H5N2O2+ 1 65.0346 22.61 + 67.0539 C5H7+ 1 67.0542 -5.1 + 67.0747 C2H11O2+ 1 67.0754 -10.16 + 69.0343 C4H5O+ 1 69.0335 11.12 + 70.0145 C2H2N2O+ 1 70.0162 -24.01 + 73.0293 C3H5O2+ 1 73.0284 12.82 + 81.0583 C5H7N+ 1 81.0573 12.89 + 82.0291 C4H4NO+ 1 82.0287 4.11 + 84.0456 C4H6NO+ 1 84.0444 14.93 + 85.0617 H9N2O3+ 1 85.0608 11.23 + 99.0439 C5H7O2+ 1 99.0441 -1.59 + 102.0907 C5H12NO+ 2 102.0913 -6.19 + 103.0978 C2H15O4+ 2 103.0965 12.47 + 110.0234 C5H4NO2+ 2 110.0237 -1.91 + 112.094 C3H14NO3+ 1 112.0968 -25 + 117.0554 C5H9O3+ 2 117.0546 7.04 + 118.0697 CH12NO5+ 1 118.071 -11.1 + 123.1178 C9H15+ 1 123.1168 7.97 + 127.0495 C5H7N2O2+ 2 127.0502 -5.43 + 128.0923 C3H14NO4+ 2 128.0917 4.28 + 129.0437 C8H5N2+ 2 129.0447 -7.76 + 130.1 C7H14O2+ 1 130.0988 8.9 + 141.0466 C9H5N2+ 1 141.0447 12.98 + 145.0501 C6H9O4+ 2 145.0495 3.85 +PK$NUM_PEAK: 32 +PK$PEAK: m/z int. rel.int. + 43.0549 312.8 31 + 44.0495 248.6 25 + 45.0337 1089.4 110 + 53.0392 159.8 16 + 54.0337 70.1 7 + 54.1034 21.1 2 + 57.0698 46.2 4 + 62.0588 264.9 26 + 65.036 42.9 4 + 67.0539 57.6 5 + 67.0747 24 2 + 69.0343 491.5 49 + 70.0145 40.9 4 + 73.0293 650.8 66 + 81.0583 158.9 16 + 82.0291 188.1 19 + 84.0456 172.2 17 + 85.0617 227.8 23 + 99.0439 529.1 53 + 102.0907 620.9 63 + 103.0978 49 4 + 110.0234 2014.5 204 + 112.094 26.5 2 + 117.0554 621.7 63 + 118.0697 52.1 5 + 123.1178 219.9 22 + 127.0495 9832.2 999 + 128.0923 29.2 2 + 129.0437 17 1 + 130.1 25.1 2 + 141.0466 60 6 + 145.0501 30.8 3 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102104_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102104_FB57.txt new file mode 100644 index 00000000000..b2cb2eedecd --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102104_FB57.txt @@ -0,0 +1,101 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102104_FB57 +RECORD_TITLE: THYMIDINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1021 +CH$NAME: THYMIDINE +CH$NAME: 1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H14N2O5 +CH$EXACT_MASS: 242.0903 +CH$SMILES: CC1=CN([C@H]2C[C@H](O)[C@@H](CO)O2)C(=O)NC1=O +CH$IUPAC: InChI=1S/C10H14N2O5/c1-5-3-12(10(16)11-9(5)15)8-2-6(14)7(4-13)17-8/h3,6-8,13-14H,2,4H2,1H3,(H,11,15,16)/t6-,7+,8+/m0/s1 +CH$LINK: CAS 50-89-5 +CH$LINK: CHEBI 17748 +CH$LINK: KEGG C00214 +CH$LINK: PUBCHEM CID:5789 +CH$LINK: INCHIKEY IQFYYKKMVGJFEH-XLPZGREQSA-N +CH$LINK: CHEMSPIDER 5585 +CH$LINK: COMPTOX DTXSID5023661 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-1000 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.250 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 127.0499 +MS$FOCUSED_ION: PRECURSOR_M/Z 243.0975 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 81800 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0imi-9600000000-eb900190476b1c9ecef9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0389 C3H5+ 1 41.0386 8.86 + 43.0175 C2H3O+ 1 43.0178 -7.69 + 43.0546 C3H7+ 1 43.0542 8.46 + 45.034 C2H5O+ 1 45.0335 11 + 54.0337 C3H4N+ 1 54.0338 -2.42 + 56.0496 C3H6N+ 1 56.0495 1.43 + 57.0324 C3H5O+ 1 57.0335 -19.78 + 58.064 C3H8N+ 1 58.0651 -18.74 + 67.053 C5H7+ 1 67.0542 -18.3 + 67.9876 C3O2+ 1 67.9893 -24.37 + 69.0338 C4H5O+ 1 69.0335 3.93 + 73.0284 C3H5O2+ 1 73.0284 -0.31 + 78.0441 CH6N2O2+ 1 78.0424 22.56 + 80.0586 CH8N2O2+ 1 80.058 6.86 + 81.056 C5H7N+ 2 81.0573 -15.76 + 82.027 CH6O4+ 2 82.0261 11.4 + 93.0681 C7H9+ 2 93.0699 -19.26 + 102.0924 C5H12NO+ 1 102.0913 10.44 + 109.0387 C5H5N2O+ 2 109.0396 -8.84 + 110.022 C2H6O5+ 2 110.021 9.66 + 127.0482 C2H9NO5+ 2 127.0475 5.12 + 130.0703 C2H12NO5+ 1 130.071 -5.46 + 152.0603 C7H8N2O2+ 1 152.058 15.06 + 178.084 C7H14O5+ 2 178.0836 2.2 + 197.033 C8H7NO5+ 1 197.0319 5.77 + 197.0953 C9H13N2O3+ 1 197.0921 16.47 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 41.0389 342 163 + 43.0175 158.6 75 + 43.0546 532.5 255 + 45.034 730.5 349 + 54.0337 1290 617 + 56.0496 476.2 228 + 57.0324 272.1 130 + 58.064 204.3 97 + 67.053 27.4 13 + 67.9876 5 2 + 69.0338 541.2 259 + 73.0284 63.9 30 + 78.0441 30.2 14 + 80.0586 88.7 42 + 81.056 326.7 156 + 82.027 199.1 95 + 93.0681 156.9 75 + 102.0924 241 115 + 109.0387 515.9 247 + 110.022 2085.7 999 + 127.0482 1185.6 567 + 130.0703 11 5 + 152.0603 11.3 5 + 178.084 71.1 34 + 197.033 35.5 16 + 197.0953 31 14 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102201_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102201_EF88.txt new file mode 100644 index 00000000000..418dcb583f5 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102201_EF88.txt @@ -0,0 +1,96 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102201_EF88 +RECORD_TITLE: METHYLTHIOADENOSINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1022 +CH$NAME: METHYLTHIOADENOSINE +CH$NAME: 5`-Deoxy-5`-methylthioadenosine +CH$NAME: (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C11H15N5O3S +CH$EXACT_MASS: 297.08956 +CH$SMILES: CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N +CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 +CH$LINK: CAS 2457-80-9 +CH$LINK: CHEBI 17509 +CH$LINK: KEGG C00170 +CH$LINK: PUBCHEM CID:439176 +CH$LINK: INCHIKEY WUUGFSXJNOTRMR-IOSLPCCCSA-N +CH$LINK: CHEMSPIDER 388321 +CH$LINK: COMPTOX DTXSID20179308 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-998 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.180 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 298.0958 +MS$FOCUSED_ION: PRECURSOR_M/Z 298.0968 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2801793 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-1900000000-c32750deb08a5452a70e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0386 C3H5+ 1 41.0386 0.72 + 46.996 CH3S+ 1 46.995 20.56 + 49.0109 CH5S+ 1 49.0106 5.15 + 55.0171 CHN3+ 2 55.0165 10.18 + 57.0336 C3H5O+ 1 57.0335 2.58 + 61.0102 C2H5S+ 1 61.0106 -7.82 + 65.0144 C3HN2+ 1 65.0134 14.28 + 69.0329 C4H5O+ 2 69.0335 -8.78 + 71.0103 CHN3O+ 1 71.0114 -15.04 + 75.0252 C3H7S+ 1 75.0263 -14.12 + 87.0326 C3H5NO2+ 1 87.0315 12.61 + 92.0229 CH4N2O3+ 2 92.0216 14 + 94.0385 CH6N2O3+ 2 94.0373 13.18 + 97.0267 C3H3N3O+ 2 97.0271 -3.75 + 103.0179 C7H3O+ 3 103.0178 0.34 + 107.0128 C6H3O2+ 3 107.0128 0.53 + 115.0346 C4H7N2S+ 1 115.0324 19.05 + 119.0325 C2H5N3O3+ 2 119.0325 -0.65 + 136.0593 C2H8N4O3+ 2 136.0591 1.39 + 145.0287 C9H5O2+ 4 145.0284 2.27 + 163.0389 C9H7O3+ 4 163.039 -0.39 + 238.0713 C9H12N5OS+ 2 238.0757 -18.52 + 298.0932 C11H16N5O3S+ 1 298.0968 -12.3 +PK$NUM_PEAK: 23 +PK$PEAK: m/z int. rel.int. + 41.0386 505.2 1 + 46.996 393.9 1 + 49.0109 771.7 2 + 55.0171 859.4 2 + 57.0336 776.8 2 + 61.0102 33276.3 114 + 65.0144 316 1 + 69.0329 1785 6 + 71.0103 500.9 1 + 75.0252 14123 48 + 87.0326 463.7 1 + 92.0229 1003.9 3 + 94.0385 1426.2 4 + 97.0267 10979.4 37 + 103.0179 3352 11 + 107.0128 631.3 2 + 115.0346 693.5 2 + 119.0325 5098.2 17 + 136.0593 289394.2 999 + 145.0287 6328.9 21 + 163.0389 2722.7 9 + 238.0713 302.4 1 + 298.0932 2754.7 9 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102201_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102201_F638.txt new file mode 100644 index 00000000000..85ce66561fb --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102201_F638.txt @@ -0,0 +1,90 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102201_F638 +RECORD_TITLE: METHYLTHIOADENOSINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1022 +CH$NAME: METHYLTHIOADENOSINE +CH$NAME: 5`-Deoxy-5`-methylthioadenosine +CH$NAME: (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C11H15N5O3S +CH$EXACT_MASS: 297.08956 +CH$SMILES: CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N +CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 +CH$LINK: CAS 2457-80-9 +CH$LINK: CHEBI 17509 +CH$LINK: KEGG C00170 +CH$LINK: PUBCHEM CID:439176 +CH$LINK: INCHIKEY WUUGFSXJNOTRMR-IOSLPCCCSA-N +CH$LINK: CHEMSPIDER 388321 +CH$LINK: COMPTOX DTXSID20179308 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-998 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.222 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 298.0973 +MS$FOCUSED_ION: PRECURSOR_M/Z 298.0968 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6207245 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-1930000000-f652abdcb5699685bf38 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 46.9957 CH3S+ 1 46.995 14.24 + 49.0101 CH5S+ 1 49.0106 -11.18 + 55.0174 C3H3O+ 2 55.0178 -7.22 + 57.0325 CH3N3+ 2 57.0321 6.77 + 61.0107 C2H5S+ 1 61.0106 1.43 + 65.0135 C3HN2+ 1 65.0134 1.57 + 69.0328 C4H5O+ 2 69.0335 -9.46 + 71.0127 C3H3O2+ 2 71.0128 -0.66 + 75.0262 C3H7S+ 1 75.0263 -1.38 + 92.0222 CH4N2O3+ 2 92.0216 6.38 + 97.0271 C3H3N3O+ 2 97.0271 0.82 + 103.0204 C2H5N3S+ 3 103.0199 4.89 + 107.0131 C6H3O2+ 3 107.0128 2.79 + 115.0348 C4H7N2S+ 2 115.0324 20.34 + 119.0328 C2H5N3O3+ 2 119.0325 2.06 + 136.0599 C2H8N4O3+ 3 136.0591 6.08 + 145.0302 C4H7N3OS+ 4 145.0304 -1.63 + 163.0397 C9H7O3+ 4 163.039 4.17 + 238.0716 C9H12N5OS+ 2 238.0757 -17.15 + 298.094 C11H16N5O3S+ 1 298.0968 -9.4 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 46.9957 691.3 1 + 49.0101 686.4 1 + 55.0174 749.4 1 + 57.0325 737.4 1 + 61.0107 31481.1 62 + 65.0135 574 1 + 69.0328 2270.9 4 + 71.0127 894.8 1 + 75.0262 10766.3 21 + 92.0222 599.5 1 + 97.0271 16584.3 33 + 103.0204 5788.3 11 + 107.0131 509.2 1 + 115.0348 699.7 1 + 119.0328 3390.3 6 + 136.0599 499517.7 999 + 145.0302 28600.3 57 + 163.0397 18807.5 37 + 238.0716 781 1 + 298.094 189163.5 378 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102201_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102201_FB57.txt new file mode 100644 index 00000000000..7bc68407c7f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102201_FB57.txt @@ -0,0 +1,92 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102201_FB57 +RECORD_TITLE: METHYLTHIOADENOSINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1022 +CH$NAME: METHYLTHIOADENOSINE +CH$NAME: 5`-Deoxy-5`-methylthioadenosine +CH$NAME: (2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C11H15N5O3S +CH$EXACT_MASS: 297.08956 +CH$SMILES: CSC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=CN=C2N +CH$IUPAC: InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1 +CH$LINK: CAS 2457-80-9 +CH$LINK: CHEBI 17509 +CH$LINK: KEGG C00170 +CH$LINK: PUBCHEM CID:439176 +CH$LINK: INCHIKEY WUUGFSXJNOTRMR-IOSLPCCCSA-N +CH$LINK: CHEMSPIDER 388321 +CH$LINK: COMPTOX DTXSID20179308 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-979 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.629 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 298.0968 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 171936 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-3900000000-c208c16a3414a0569725 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 61.0108 C2H5S+ 1 61.0106 2.44 + 65.0123 C3HN2+ 2 65.0134 -17.81 + 67.0266 H5NO3+ 1 67.0264 3.5 + 69.0329 C4H5O+ 2 69.0335 -7.91 + 71.0113 CHN3O+ 2 71.0114 -2.05 + 73.013 HN4O+ 1 73.0145 -19.72 + 75.0251 C3H7S+ 1 75.0263 -16.29 + 76.0375 H4N4O+ 2 76.038 -5.76 + 77.0102 CH3NO3+ 1 77.0107 -6.98 + 92.0242 C4H2N3+ 2 92.0243 -1.61 + 94.0404 C4H4N3+ 2 94.04 4.23 + 97.0267 C3H3N3O+ 2 97.0271 -3.38 + 97.0965 C2H13N2O2+ 2 97.0972 -6.58 + 103.0226 C4H7OS+ 2 103.0212 13.37 + 109.0461 CH7N3O3+ 1 109.0482 -19.42 + 119.0343 C5H3N4+ 3 119.0352 -8.12 + 122.0187 C7H6S+ 1 122.0185 1.83 + 135.0308 C7H5NO2+ 3 135.0315 -4.7 + 136.0597 C2H8N4O3+ 3 136.0591 4.62 + 137.0664 C2H9N4O3+ 3 137.0669 -3.47 + 217.9777 C9H2N2O3S+ 2 217.9781 -1.49 +PK$NUM_PEAK: 21 +PK$PEAK: m/z int. rel.int. + 61.0108 2963.7 204 + 65.0123 244.6 16 + 67.0266 97 6 + 69.0329 141.2 9 + 71.0113 87.9 6 + 73.013 63.1 4 + 75.0251 1387.3 95 + 76.0375 33.2 2 + 77.0102 92.1 6 + 92.0242 382 26 + 94.0404 472.5 32 + 97.0267 221.8 15 + 97.0965 16 1 + 103.0226 21.3 1 + 109.0461 77.2 5 + 119.0343 3004.6 207 + 122.0187 23.1 1 + 135.0308 25.1 1 + 136.0597 14482.1 999 + 137.0664 36.8 2 + 217.9777 36 2 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102202_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102202_F638.txt new file mode 100644 index 00000000000..4f3184412f5 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102202_F638.txt @@ -0,0 +1,70 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102202_F638 +RECORD_TITLE: N-ACETYLPHENYLALANINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.15 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1022 +CH$NAME: N-ACETYLPHENYLALANINE +CH$NAME: N-Acetyl-L-phenylalanine +CH$NAME: (2S)-2-acetamido-3-phenylpropanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C11H13NO3 +CH$EXACT_MASS: 207.0895 +CH$SMILES: CC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O +CH$IUPAC: InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 +CH$LINK: CAS 2018-61-3 +CH$LINK: CHEBI 16259 +CH$LINK: KEGG C03519 +CH$LINK: PUBCHEM CID:74839 +CH$LINK: INCHIKEY CBQJSKKFNMDLON-JTQLQIEISA-N +CH$LINK: CHEMSPIDER 67404 +CH$LINK: COMPTOX DTXSID20883539 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-976 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 208.0968 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 764331 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00di-0900000000-a53945e5378b0b804dca +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 77.0372 C6H5+ 1 77.0386 -18.08 + 91.0543 C7H7+ 1 91.0542 1.32 + 103.0523 C8H7+ 1 103.0542 -18.81 + 107.0472 C7H7O+ 1 107.0491 -18.52 + 120.0788 C5H12O3+ 2 120.0781 5.61 + 149.0568 C9H9O2+ 1 149.0597 -19.65 + 162.0892 C10H12NO+ 1 162.0913 -13.46 + 166.0844 C9H12NO2+ 1 166.0863 -11.01 + 190.0871 C11H12NO2+ 1 190.0863 4.35 + 208.0935 C11H14NO3+ 1 208.0968 -15.99 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 77.0372 900.4 12 + 91.0543 593.2 8 + 103.0523 4107.9 55 + 107.0472 313.1 4 + 120.0788 73983.8 999 + 149.0568 850.5 11 + 162.0892 7874.3 106 + 166.0844 12075.8 163 + 190.0871 403.2 5 + 208.0935 557.4 7 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102203_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102203_EF88.txt new file mode 100644 index 00000000000..111e085a13d --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102203_EF88.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102203_EF88 +RECORD_TITLE: N-ACETYLPHENYLALANINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1022 +CH$NAME: N-ACETYLPHENYLALANINE +CH$NAME: N-Acetyl-L-phenylalanine +CH$NAME: (2S)-2-acetamido-3-phenylpropanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C11H13NO3 +CH$EXACT_MASS: 207.0895 +CH$SMILES: CC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O +CH$IUPAC: InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 +CH$LINK: CAS 2018-61-3 +CH$LINK: CHEBI 16259 +CH$LINK: KEGG C03519 +CH$LINK: PUBCHEM CID:74839 +CH$LINK: INCHIKEY CBQJSKKFNMDLON-JTQLQIEISA-N +CH$LINK: CHEMSPIDER 67404 +CH$LINK: COMPTOX DTXSID20883539 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-987 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.217 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 208.0968 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 404077 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00di-0900000000-bc467cfe6d2716c0a75e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0179 C2H3O+ 1 43.0178 0.4 + 58.062 H10O3+ 1 58.0624 -7.77 + 65.0374 C5H5+ 1 65.0386 -17.61 + 79.0526 C6H7+ 1 79.0542 -21.13 + 104.0518 C7H6N+ 1 104.0495 22.27 + 120.0779 C5H12O3+ 2 120.0781 -1.5 + 121.0869 C5H13O3+ 2 121.0859 7.7 + 122.0255 C6H4NO2+ 1 122.0237 15.18 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 43.0179 1074.6 25 + 58.062 117.6 2 + 65.0374 81.4 1 + 79.0526 177.4 4 + 104.0518 203.6 4 + 120.0779 41367.4 999 + 121.0869 159.3 3 + 122.0255 53 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102203_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102203_FB57.txt new file mode 100644 index 00000000000..eff1a0b24d4 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102203_FB57.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102203_FB57 +RECORD_TITLE: N-ACETYLPHENYLALANINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1022 +CH$NAME: N-ACETYLPHENYLALANINE +CH$NAME: N-Acetyl-L-phenylalanine +CH$NAME: (2S)-2-acetamido-3-phenylpropanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C11H13NO3 +CH$EXACT_MASS: 207.0895 +CH$SMILES: CC(=O)N[C@@H](CC1=CC=CC=C1)C(O)=O +CH$IUPAC: InChI=1S/C11H13NO3/c1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)/t10-/m0/s1 +CH$LINK: CAS 2018-61-3 +CH$LINK: CHEBI 16259 +CH$LINK: KEGG C03519 +CH$LINK: PUBCHEM CID:74839 +CH$LINK: INCHIKEY CBQJSKKFNMDLON-JTQLQIEISA-N +CH$LINK: CHEMSPIDER 67404 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.220 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 167.0385 +MS$FOCUSED_ION: PRECURSOR_M/Z 208.0968 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 271084 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0umi-6900000000-540342ce57701e29f55a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0342 C2H4N+ 1 42.0338 8.73 + 43.0187 C2H3O+ 1 43.0178 19.22 + 51.0228 C4H3+ 1 51.0229 -1.87 + 65.0371 C5H5+ 1 65.0386 -22.89 + 68.0504 C4H6N+ 1 68.0495 13.54 + 77.0372 C6H5+ 1 77.0386 -18.1 + 79.053 C6H7+ 1 79.0542 -16.12 + 80.048 C2H8O3+ 2 80.0468 14.53 + 91.0532 C7H7+ 1 91.0542 -11.7 + 93.0691 C7H9+ 1 93.0699 -8.06 + 98.0951 C3H14O3+ 2 98.0937 13.54 + 102.0446 C8H6+ 1 102.0464 -17.97 + 103.0521 C8H7+ 1 103.0542 -20.77 + 117.0439 C4H7NO3+ 1 117.042 15.72 + 118.0627 C5H10O3+ 2 118.0624 2.51 + 119.0721 C8H9N+ 2 119.073 -7.22 + 120.0785 C5H12O3+ 2 120.0781 3.11 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 42.0342 591.9 46 + 43.0187 1121.5 88 + 51.0228 912.3 71 + 65.0371 500.3 39 + 68.0504 262.1 20 + 77.0372 7096.1 558 + 79.053 1342.2 105 + 80.048 251.5 19 + 91.0532 2947.5 232 + 93.0691 964.2 75 + 98.0951 97.4 7 + 102.0446 419.1 33 + 103.0521 12682.6 999 + 117.0439 39.1 3 + 118.0627 482.3 37 + 119.0721 174.1 13 + 120.0785 6902.5 543 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102301_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102301_EF88.txt new file mode 100644 index 00000000000..43d5761206e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102301_EF88.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102301_EF88 +RECORD_TITLE: N-ACETYLPROLINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1023 +CH$NAME: N-ACETYLPROLINE +CH$NAME: N-Acetyl-L-proline +CH$NAME: (2S)-1-acetylpyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C7H11NO3 +CH$EXACT_MASS: 157.0739 +CH$SMILES: [H][C@]1(CCCN1C(C)=O)C(O)=O +CH$IUPAC: InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1 +CH$LINK: CAS 68-95-1 +CH$LINK: CHEBI 21560 +CH$LINK: PUBCHEM CID:66141 +CH$LINK: INCHIKEY GNMSLDIYJOSUSW-LURJTMIESA-N +CH$LINK: CHEMSPIDER 59528 +CH$LINK: COMPTOX DTXSID00910312 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.249 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 158.0811 +MS$FOCUSED_ION: PRECURSOR_M/Z 158.0812 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1309310 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00di-9000000000-85d46e1d34c68d952914 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0387 C3H5+ 1 41.0386 2.64 + 43.0181 C2H3O+ 1 43.0178 6.34 + 58.0642 C3H8N+ 1 58.0651 -16.19 + 68.0486 C4H6N+ 1 68.0495 -12.65 + 70.0651 C4H8N+ 1 70.0651 -0.71 + 112.0737 C6H10NO+ 1 112.0757 -17.68 + 116.0689 C5H10NO2+ 1 116.0706 -14.71 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 41.0387 244.7 1 + 43.0181 8355.9 54 + 58.0642 174.1 1 + 68.0486 932.6 6 + 70.0651 152151.6 999 + 112.0737 4638.2 30 + 116.0689 7428.5 48 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102301_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102301_F638.txt new file mode 100644 index 00000000000..ea0464e8609 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102301_F638.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102301_F638 +RECORD_TITLE: N-ACETYLPROLINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.15 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1023 +CH$NAME: N-ACETYLPROLINE +CH$NAME: N-Acetyl-L-proline +CH$NAME: (2S)-1-acetylpyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C7H11NO3 +CH$EXACT_MASS: 157.0739 +CH$SMILES: [H][C@]1(CCCN1C(C)=O)C(O)=O +CH$IUPAC: InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1 +CH$LINK: CAS 68-95-1 +CH$LINK: CHEBI 21560 +CH$LINK: PUBCHEM CID:66141 +CH$LINK: INCHIKEY GNMSLDIYJOSUSW-LURJTMIESA-N +CH$LINK: CHEMSPIDER 59528 +CH$LINK: COMPTOX DTXSID00910312 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.254 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 158.0812 +MS$FOCUSED_ION: PRECURSOR_M/Z 158.0812 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3169697 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00di-9500000000-2f8300bc89411b2ef6bc +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0382 C3H5+ 1 41.0386 -10.29 + 43.0176 C2H3O+ 1 43.0178 -5.37 + 68.0467 CH8O3+ 1 68.0468 -1.77 + 70.0641 C4H8N+ 2 70.0651 -14.78 + 71.0688 CH11O3+ 1 71.0703 -20.84 + 112.0731 C6H10NO+ 1 112.0757 -23.24 + 116.068 C5H10NO2+ 1 116.0706 -22.17 + 140.0675 C7H10NO2+ 1 140.0706 -21.99 + 158.0774 C7H12NO3+ 1 158.0812 -23.75 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 41.0382 277.6 1 + 43.0176 7221.6 27 + 68.0467 318 1 + 70.0641 266074.7 999 + 71.0688 719.9 2 + 112.0731 91563.9 343 + 116.068 39573.3 148 + 140.0675 4780.8 17 + 158.0774 21123.3 79 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102301_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102301_FB57.txt new file mode 100644 index 00000000000..52a41632139 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102301_FB57.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102301_FB57 +RECORD_TITLE: N-ACETYLPROLINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1023 +CH$NAME: N-ACETYLPROLINE +CH$NAME: N-Acetyl-L-proline +CH$NAME: (2S)-1-acetylpyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C7H11NO3 +CH$EXACT_MASS: 157.0739 +CH$SMILES: [H][C@]1(CCCN1C(C)=O)C(O)=O +CH$IUPAC: InChI=1S/C7H11NO3/c1-5(9)8-4-2-3-6(8)7(10)11/h6H,2-4H2,1H3,(H,10,11)/t6-/m0/s1 +CH$LINK: CAS 68-95-1 +CH$LINK: CHEBI 21560 +CH$LINK: PUBCHEM CID:66141 +CH$LINK: INCHIKEY GNMSLDIYJOSUSW-LURJTMIESA-N +CH$LINK: CHEMSPIDER 59528 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-1000 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.217 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 158.0814 +MS$FOCUSED_ION: PRECURSOR_M/Z 158.0812 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 351722 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00di-9000000000-18d6bef4e213d59eaeb7 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0335 C2H4N+ 1 42.0338 -7.68 + 43.0188 C2H3O+ 1 43.0178 21.49 + 43.054 C3H7+ 1 43.0542 -5.04 + 53.0393 C4H5+ 1 53.0386 13.43 + 58.0663 C3H8N+ 1 58.0651 20.15 + 68.0504 C4H6N+ 1 68.0495 14.31 + 70.066 C4H8N+ 1 70.0651 12.77 + 71.074 C4H9N+ 1 71.073 14.73 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 42.0335 254.2 6 + 43.0188 4514.4 114 + 43.054 3054 77 + 53.0393 159 4 + 58.0663 96.6 2 + 68.0504 1555.9 39 + 70.066 39242.2 999 + 71.074 99.2 2 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102401_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102401_EF88.txt new file mode 100644 index 00000000000..3b7fa8e33ff --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102401_EF88.txt @@ -0,0 +1,155 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102401_EF88 +RECORD_TITLE: THYROTROPIN; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.10 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1024 +CH$NAME: THYROTROPIN +CH$NAME: Thyrotropin releasing hormone +CH$NAME: N-[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C16H22N6O4 +CH$EXACT_MASS: 362.1703 +CH$SMILES: C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N +CH$IUPAC: InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25) +CH$LINK: CAS 22365-02-2 +CH$LINK: PUBCHEM CID:32281 +CH$LINK: INCHIKEY XNSAINXGIQZQOO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29935 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 363.178 +MS$FOCUSED_ION: PRECURSOR_M/Z 363.1775 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7232444 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00xr-2980000000-02187987c84756b43bcf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0499 C3H6N+ 1 56.0495 7.63 + 68.0497 C4H6N+ 1 68.0495 3.41 + 69.0449 C3H5N2+ 1 69.0447 2.38 + 70.0655 C4H8N+ 1 70.0651 6.01 + 71.0685 CH11O3+ 1 71.0703 -24.9 + 80.0497 C5H6N+ 1 80.0495 2.87 + 81.0448 C4H5N2+ 1 81.0447 0.55 + 82.052 C4H6N2+ 1 82.0525 -6.32 + 83.0607 C4H7N2+ 1 83.0604 4.44 + 84.0446 C4H6NO+ 2 84.0444 2.67 + 86.0592 C2H6N4+ 3 86.0587 5.63 + 93.0449 C5H5N2+ 1 93.0447 1.78 + 95.06 C5H7N2+ 2 95.0604 -3.73 + 96.0459 C5H6NO+ 1 96.0444 15.83 + 108.0528 C2H8N2O3+ 2 108.0529 -1.66 + 109.0468 CH7N3O3+ 2 109.0482 -12.51 + 110.071 C5H8N3+ 3 110.0713 -2.65 + 112.0407 C5H6NO2+ 2 112.0393 12.72 + 114.0532 C3H6N4O+ 3 114.0536 -3.85 + 115.0864 C5H11N2O+ 3 115.0866 -2.02 + 120.0549 C6H6N3+ 3 120.0556 -6.39 + 121.0415 C6H5N2O+ 1 121.0396 15.53 + 122.07 C6H8N3+ 4 122.0713 -10.67 + 138.0658 C6H8N3O+ 4 138.0662 -2.85 + 147.0559 C8H7N2O+ 3 147.0553 3.83 + 148.0853 C5H12N2O3+ 4 148.0842 7.13 + 149.074 C8H9N2O+ 1 149.0709 20.61 + 158.0679 C4H8N5O2+ 3 158.0673 4.19 + 160.0876 C11H12O+ 4 160.0883 -4.08 + 166.0605 C7H8N3O2+ 4 166.0611 -3.41 + 167.068 C5H7N6O+ 4 167.0676 2.46 + 176.081 C7H8N6+ 5 176.0805 2.85 + 177.0857 C4H11N5O3+ 4 177.0856 0.18 + 187.0549 C15H7+ 3 187.0542 3.74 + 188.0795 C7H12N2O4+ 5 188.0792 1.72 + 203.0917 C10H11N4O+ 4 203.0927 -5.09 + 204.0762 C10H10N3O2+ 5 204.0768 -2.79 + 205.1085 C10H13N4O+ 4 205.1084 0.38 + 217.106 C8H15N3O4+ 4 217.1057 1.48 + 221.1028 C10H13N4O2+ 4 221.1033 -2.45 + 222.1095 C10H14N4O2+ 4 222.1111 -7.53 + 231.0866 C11H11N4O2+ 4 231.0877 -4.42 + 232.0714 C11H10N3O3+ 5 232.0717 -1.37 + 233.104 C13H15NO3+ 4 233.1046 -2.71 + 234.1323 C8H18N4O4+ 3 234.1323 0.11 + 235.117 C11H15N4O2+ 3 235.119 -8.5 + 249.0981 C11H13N4O3+ 4 249.0982 -0.52 + 250.1112 C16H14N2O+ 5 250.1101 4.59 + 252.1475 C13H20N2O3+ 3 252.1468 2.65 + 262.1298 C12H16N5O2+ 2 262.1299 -0.19 + 263.1118 C12H15N4O3+ 4 263.1139 -7.82 + 328.1417 C16H18N5O3+ 1 328.1404 3.9 + 346.1486 C16H20N5O4+ 1 346.151 -6.88 + 363.1764 C16H23N6O4+ 1 363.1775 -3.09 +PK$NUM_PEAK: 54 +PK$PEAK: m/z int. rel.int. + 56.0499 2521.2 10 + 68.0497 628.3 2 + 69.0449 1162.1 4 + 70.0655 96923.7 414 + 71.0685 784.6 3 + 80.0497 418 1 + 81.0448 2615.9 11 + 82.052 521 2 + 83.0607 5461.4 23 + 84.0446 13150.4 56 + 86.0592 1074.4 4 + 93.0449 2397.5 10 + 95.06 2550 10 + 96.0459 296.7 1 + 108.0528 559 2 + 109.0468 963.1 4 + 110.071 124631.8 532 + 112.0407 389.3 1 + 114.0532 2137.6 9 + 115.0864 167376.3 715 + 120.0549 816.5 3 + 121.0415 240.2 1 + 122.07 1222 5 + 138.0658 2117.2 9 + 147.0559 612.8 2 + 148.0853 5556.6 23 + 149.074 596 2 + 158.0679 284.4 1 + 160.0876 280.8 1 + 166.0605 21353.9 91 + 167.068 301 1 + 176.081 100304.7 428 + 177.0857 1195.7 5 + 187.0549 268.7 1 + 188.0795 426.5 1 + 203.0917 1310.8 5 + 204.0762 24292.9 103 + 205.1085 1194.7 5 + 217.106 1316.2 5 + 221.1028 233746.3 999 + 222.1095 2512.7 10 + 231.0866 1348.2 5 + 232.0714 490 2 + 233.104 438.3 1 + 234.1323 3070.2 13 + 235.117 1787.8 7 + 249.0981 134136.1 573 + 250.1112 985.9 4 + 252.1475 432.7 1 + 262.1298 673.5 2 + 263.1118 6868.4 29 + 328.1417 478.8 2 + 346.1486 2015.3 8 + 363.1764 23414 100 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102401_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102401_F638.txt new file mode 100644 index 00000000000..ae0eabdabce --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102401_F638.txt @@ -0,0 +1,127 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102401_F638 +RECORD_TITLE: THYROTROPIN; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.10 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1024 +CH$NAME: THYROTROPIN +CH$NAME: Thyrotropin releasing hormone +CH$NAME: N-[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C16H22N6O4 +CH$EXACT_MASS: 362.1703 +CH$SMILES: C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N +CH$IUPAC: InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25) +CH$LINK: CAS 22365-02-2 +CH$LINK: PUBCHEM CID:32281 +CH$LINK: INCHIKEY XNSAINXGIQZQOO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29935 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-995 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.181 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 363.1781 +MS$FOCUSED_ION: PRECURSOR_M/Z 363.1775 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8038493 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-044j-1596000000-955a3b04a865e16b8a7f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 56.0492 C3H6N+ 1 56.0495 -5.71 + 69.0423 H7NO3+ 1 69.042 4.06 + 70.0644 C4H8N+ 1 70.0651 -10.87 + 81.0429 CH7NO3+ 2 81.042 10.67 + 82.052 C4H6N2+ 1 82.0525 -6.77 + 83.0584 CH9NO3+ 2 83.0577 8.25 + 84.0436 C2H4N4+ 3 84.043 6.76 + 86.059 C2H6N4+ 3 86.0587 3.48 + 93.0429 C2H7NO3+ 3 93.042 9.54 + 95.0586 C2H9NO3+ 3 95.0577 9.4 + 110.0694 C2H10N2O3+ 3 110.0686 7.16 + 114.0532 C3H6N4O+ 3 114.0536 -3.68 + 115.0847 C3H9N5+ 4 115.0852 -4.65 + 116.1438 C7H18N+ 1 116.1434 3.52 + 122.069 C3H10N2O3+ 3 122.0686 3.66 + 138.0611 CH8N5O3+ 2 138.0622 -7.9 + 148.084 C5H12N2O3+ 3 148.0842 -1.78 + 166.0578 C2H8N5O4+ 3 166.0571 4.51 + 176.0789 C6H12N2O4+ 5 176.0792 -1.59 + 177.0832 C4H11N5O3+ 2 177.0856 -13.99 + 203.0893 C5H11N6O3+ 5 203.0887 2.73 + 204.0725 C5H10N5O4+ 4 204.0727 -1.04 + 205.1009 C16H13+ 5 205.1012 -1.57 + 217.1064 C8H15N3O4+ 4 217.1057 3.07 + 221.1 C5H13N6O4+ 5 221.0993 3.11 + 222.1011 C11H14N2O3+ 4 222.0999 5.41 + 231.0818 C6H11N6O4+ 3 231.0836 -7.76 + 232.0676 C9H8N6O2+ 4 232.0703 -11.69 + 234.1304 C8H18N4O4+ 3 234.1323 -7.85 + 235.1136 C6H15N6O4+ 3 235.1149 -5.61 + 249.0944 C11H13N4O3+ 4 249.0982 -15.21 + 250.097 C15H12N3O+ 4 250.0975 -1.95 + 252.1273 C16H16N2O+ 5 252.1257 6.1 + 262.1209 C16H14N4+ 4 262.1213 -1.51 + 263.11 C12H15N4O3+ 5 263.1139 -14.7 + 328.1322 C15H16N6O3+ 2 328.1278 13.41 + 345.1602 C16H21N6O3+ 1 345.167 -19.6 + 346.1434 C15H18N6O4+ 2 346.1384 14.52 + 347.1466 C15H19N6O4+ 1 347.1462 1.11 + 363.1719 C16H23N6O4+ 1 363.1775 -15.42 +PK$NUM_PEAK: 40 +PK$PEAK: m/z int. rel.int. + 56.0492 914.2 3 + 69.0423 345.4 1 + 70.0644 38657.3 129 + 81.0429 911.8 3 + 82.052 472.2 1 + 83.0584 2314.7 7 + 84.0436 3426.5 11 + 86.059 358.5 1 + 93.0429 1132.8 3 + 95.0586 848.4 2 + 110.0694 38781.3 130 + 114.0532 669.9 2 + 115.0847 181393 609 + 116.1438 299.1 1 + 122.069 419.4 1 + 138.0611 641.2 2 + 148.084 1335.7 4 + 166.0578 12642 42 + 176.0789 26555.2 89 + 177.0832 509.5 1 + 203.0893 563.8 1 + 204.0725 10446.8 35 + 205.1009 750.9 2 + 217.1064 364.9 1 + 221.1 156082 524 + 222.1011 2346.9 7 + 231.0818 936.2 3 + 232.0676 433.8 1 + 234.1304 2044 6 + 235.1136 803.5 2 + 249.0944 248760.3 835 + 250.097 4426.6 14 + 252.1273 441.2 1 + 262.1209 441.6 1 + 263.11 7664.2 25 + 328.1322 569.1 1 + 345.1602 687.6 2 + 346.1434 7027.5 23 + 347.1466 461.9 1 + 363.1719 297488.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102401_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102401_FB57.txt new file mode 100644 index 00000000000..d98d1cd87b8 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102401_FB57.txt @@ -0,0 +1,161 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102401_FB57 +RECORD_TITLE: THYROTROPIN; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1024 +CH$NAME: THYROTROPIN +CH$NAME: Thyrotropin releasing hormone +CH$NAME: N-[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C16H22N6O4 +CH$EXACT_MASS: 362.1703 +CH$SMILES: C1CC(N(C1)C(=O)C(CC2=CN=CN2)NC(=O)C3CCC(=O)N3)C(=O)N +CH$IUPAC: InChI=1S/C16H22N6O4/c17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10/h7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25) +CH$LINK: CAS 22365-02-2 +CH$LINK: PUBCHEM CID:32281 +CH$LINK: INCHIKEY XNSAINXGIQZQOO-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 29935 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.184 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 363.1779 +MS$FOCUSED_ION: PRECURSOR_M/Z 363.1775 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5791381 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-03di-5900000000-a3e4bc2874ea530c4924 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0546 C3H7+ 1 43.0542 9.01 + 54.0347 C3H4N+ 1 54.0338 16.6 + 66.0355 C4H4N+ 1 66.0338 24.67 + 68.0504 C4H6N+ 1 68.0495 13.8 + 69.0461 C3H5N2+ 1 69.0447 19.75 + 70.0667 C4H8N+ 1 70.0651 22.38 + 80.0505 C5H6N+ 1 80.0495 12.47 + 81.0462 C4H5N2+ 1 81.0447 18.72 + 82.0541 C4H6N2+ 1 82.0525 18.29 + 83.0618 C4H7N2+ 1 83.0604 17.43 + 84.0457 C4H6NO+ 1 84.0444 16.13 + 86.0618 C4H8NO+ 1 86.06 20.01 + 93.0459 C5H5N2+ 1 93.0447 12.37 + 95.0128 C5H3O2+ 2 95.0128 0.53 + 95.0615 C5H7N2+ 1 95.0604 11.64 + 104.0505 C7H6N+ 1 104.0495 10.05 + 107.0615 C6H7N2+ 1 107.0604 10.94 + 108.0495 H6N5O2+ 1 108.0516 -19.12 + 109.0463 CH7N3O3+ 1 109.0482 -16.92 + 110.0725 C7H10O+ 2 110.0726 -0.89 + 112.0474 CH8N2O4+ 2 112.0479 -4.04 + 114.0564 C5H8NO2+ 2 114.055 12.73 + 115.0877 C5H11N2O+ 2 115.0866 9.99 + 119.0611 C7H7N2+ 1 119.0604 6.18 + 120.0565 C8H8O+ 2 120.057 -3.55 + 121.0637 C6H7N3+ 3 121.0634 1.99 + 122.0713 C6H8N3+ 3 122.0713 -0.04 + 123.0556 C6H7N2O+ 3 123.0553 2.42 + 131.0607 C8H7N2+ 2 131.0604 2.6 + 132.0506 C2H6N5O2+ 2 132.0516 -7.52 + 133.0725 C3H9N4O2+ 2 133.072 3.39 + 134.0708 C7H8N3+ 3 134.0713 -3.64 + 135.0603 CH7N6O2+ 1 135.0625 -16.24 + 136.05 C6H6N3O+ 4 136.0505 -4.31 + 138.0666 C6H8N3O+ 4 138.0662 2.88 + 139.0495 C4H5N5O+ 3 139.0489 4.68 + 147.0565 C8H7N2O+ 2 147.0553 8.02 + 148.0883 C10H12O+ 2 148.0883 0.36 + 158.0718 C9H8N3+ 3 158.0713 3.36 + 159.0557 C9H7N2O+ 3 159.0553 2.85 + 160.0775 C10H10NO+ 2 160.0757 11.46 + 161.0791 C5H11N3O3+ 4 161.0795 -2.33 + 166.0628 C9H10O3+ 4 166.0624 2.03 + 176.0838 C11H12O2+ 3 176.0832 3.76 + 177.0866 C6H13N2O4+ 5 177.087 -2.06 + 186.069 C12H10O2+ 3 186.0675 7.78 + 187.0529 C15H7+ 4 187.0542 -7.22 + 188.0824 C10H10N3O+ 5 188.0818 3.23 + 189.1103 C7H15N3O3+ 5 189.1108 -2.37 + 193.1096 C11H15NO2+ 3 193.1097 -0.76 + 203.096 C12H13NO2+ 2 203.0941 9.62 + 204.0788 C12H12O3+ 4 204.0781 3.43 + 217.1079 C11H13N4O+ 4 217.1084 -2.11 + 221.1056 C12H15NO3+ 3 221.1046 4.2 + 234.1374 C13H18N2O2+ 3 234.1363 4.92 + 235.1223 C16H15N2+ 4 235.123 -2.69 + 249.0987 C11H13N4O3+ 4 249.0982 2.02 +PK$NUM_PEAK: 57 +PK$PEAK: m/z int. rel.int. + 43.0546 1026.1 3 + 54.0347 642.7 2 + 66.0355 1052 3 + 68.0504 1642.5 5 + 69.0461 6001.6 21 + 70.0667 130769.4 467 + 80.0505 1595.3 5 + 81.0462 14735.5 52 + 82.0541 2485 8 + 83.0618 26238.2 93 + 84.0457 66255.6 237 + 86.0618 3278.1 11 + 93.0459 21229.4 75 + 95.0128 552.1 1 + 95.0615 9194.2 32 + 104.0505 673 2 + 107.0615 758.2 2 + 108.0495 1416.2 5 + 109.0463 4970.6 17 + 110.0725 279164.8 999 + 112.0474 511.6 1 + 114.0564 1251 4 + 115.0877 22166.6 79 + 119.0611 758.3 2 + 120.0565 3590.7 12 + 121.0637 1390.3 4 + 122.0713 1707.4 6 + 123.0556 563.4 2 + 131.0607 1481.1 5 + 132.0506 493.1 1 + 133.0725 788.3 2 + 134.0708 908.9 3 + 135.0603 398.9 1 + 136.05 423.4 1 + 138.0666 1038 3 + 139.0495 420.2 1 + 147.0565 2120.6 7 + 148.0883 29029.6 103 + 158.0718 863.2 3 + 159.0557 1405.8 5 + 160.0775 559.9 2 + 161.0791 312.5 1 + 166.0628 3587.6 12 + 176.0838 110569.3 395 + 177.0866 633.9 2 + 186.069 618.1 2 + 187.0529 829.1 2 + 188.0824 582.4 2 + 189.1103 301.6 1 + 193.1096 320 1 + 203.096 720.5 2 + 204.0788 5597.6 20 + 217.1079 1430.6 5 + 221.1056 25035.4 89 + 234.1374 588.3 2 + 235.1223 511.4 1 + 249.0987 755.2 2 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102402_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102402_EF88.txt new file mode 100644 index 00000000000..7622a3d509d --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102402_EF88.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102402_EF88 +RECORD_TITLE: MEVALOLACTONE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1024 +CH$NAME: MEVALOLACTONE +CH$NAME: Mevalonolactone +CH$NAME: (4S)-4-hydroxy-4-methyloxan-2-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C6H10O3 +CH$EXACT_MASS: 130.06299 +CH$SMILES: C[C@]1(O)CCOC(=O)C1 +CH$IUPAC: InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3/t6-/m0/s1 +CH$LINK: PUBCHEM CID:5325923 +CH$LINK: INCHIKEY JYVXNLLUYHCIIH-LURJTMIESA-N +CH$LINK: CHEMSPIDER 4483406 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-987 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.257 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 202.1799 +MS$FOCUSED_ION: PRECURSOR_M/Z 131.0703 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30792 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-9000000000-7bc3bacaf7b17850b160 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0377 C3H5+ 1 41.0386 -22.25 + 43.0171 C2H3O+ 1 43.0178 -18.16 + 71.0478 C4H7O+ 1 71.0491 -18.27 + 89.058 C4H9O2+ 1 89.0597 -19.54 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 41.0377 593.5 345 + 43.0171 1718.3 999 + 71.0478 250.7 145 + 89.058 26.6 15 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102402_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102402_F638.txt new file mode 100644 index 00000000000..a509fac87b1 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102402_F638.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102402_F638 +RECORD_TITLE: MEVALOLACTONE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1024 +CH$NAME: MEVALOLACTONE +CH$NAME: Mevalonolactone +CH$NAME: (4S)-4-hydroxy-4-methyloxan-2-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C6H10O3 +CH$EXACT_MASS: 130.06299 +CH$SMILES: C[C@]1(O)CCOC(=O)C1 +CH$IUPAC: InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3/t6-/m0/s1 +CH$LINK: PUBCHEM CID:5325923 +CH$LINK: INCHIKEY JYVXNLLUYHCIIH-LURJTMIESA-N +CH$LINK: CHEMSPIDER 4483406 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-977 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.251 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 202.18 +MS$FOCUSED_ION: PRECURSOR_M/Z 131.0703 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 45247 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-01bc-9000000000-ab6b9a3788c1594f7b5c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0171 C2H3O+ 1 43.0178 -17.15 + 59.0504 C3H7O+ 1 59.0491 20.49 + 69.0686 C5H9+ 1 69.0699 -18.83 + 71.0477 C4H7O+ 1 71.0491 -19.81 + 114.0693 C6H10O2+ 1 114.0675 15.85 +PK$NUM_PEAK: 5 +PK$PEAK: m/z int. rel.int. + 43.0171 1105.3 746 + 59.0504 68 45 + 69.0686 1478.5 999 + 71.0477 787.1 531 + 114.0693 5.2 3 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102402_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102402_FB57.txt new file mode 100644 index 00000000000..13d56f2c48d --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102402_FB57.txt @@ -0,0 +1,50 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102402_FB57 +RECORD_TITLE: MEVALOLACTONE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1024 +CH$NAME: MEVALOLACTONE +CH$NAME: Mevalonolactone +CH$NAME: (4S)-4-hydroxy-4-methyloxan-2-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C6H10O3 +CH$EXACT_MASS: 130.06299 +CH$SMILES: C[C@]1(O)CCOC(=O)C1 +CH$IUPAC: InChI=1S/C6H10O3/c1-6(8)2-3-9-5(7)4-6/h8H,2-4H2,1H3/t6-/m0/s1 +CH$LINK: PUBCHEM CID:5325923 +CH$LINK: INCHIKEY JYVXNLLUYHCIIH-LURJTMIESA-N +CH$LINK: CHEMSPIDER 4483406 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-980 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.249 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 202.18 +MS$FOCUSED_ION: PRECURSOR_M/Z 131.0703 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 14984 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-9000000000-2451126e043416a6ba2c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0188 C2H3O+ 1 43.0178 23.29 + 65.0394 C5H5+ 1 65.0386 12.83 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 43.0188 880.2 999 + 65.0394 78.7 89 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102503_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102503_EF88.txt new file mode 100644 index 00000000000..cb5c47dd3dc --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102503_EF88.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102503_EF88 +RECORD_TITLE: N-ACETYLSERINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1025 +CH$NAME: N-ACETYLSERINE +CH$NAME: (2S)-2-acetamido-3-hydroxypropanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H9NO4 +CH$EXACT_MASS: 147.0532 +CH$SMILES: CC(=O)N[C@@H](CO)C(O)=O +CH$IUPAC: InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1 +CH$LINK: CAS 16354-58-8 +CH$LINK: CHEBI 45441 +CH$LINK: PUBCHEM CID:65249 +CH$LINK: INCHIKEY JJIHLJJYMXLCOY-BYPYZUCNSA-N +CH$LINK: CHEMSPIDER 58744 +CH$LINK: COMPTOX DTXSID30167615 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-990 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.354 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 148.0604 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 15836 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-052f-9000000000-666f408b7e5caa3d22e3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0183 C2H3O+ 1 43.0178 10.5 + 56.0508 C3H6N+ 1 56.0495 24.26 + 88.0409 C3H6NO2+ 1 88.0393 18.46 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 43.0183 124.3 999 + 56.0508 94 755 + 88.0409 41.1 330 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102504_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102504_F638.txt new file mode 100644 index 00000000000..fecaeb2d91f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102504_F638.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102504_F638 +RECORD_TITLE: N-ACETYLSERINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.15 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1025 +CH$NAME: N-ACETYLSERINE +CH$NAME: (2S)-2-acetamido-3-hydroxypropanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H9NO4 +CH$EXACT_MASS: 147.0532 +CH$SMILES: CC(=O)N[C@@H](CO)C(O)=O +CH$IUPAC: InChI=1S/C5H9NO4/c1-3(8)6-4(2-7)5(9)10/h4,7H,2H2,1H3,(H,6,8)(H,9,10)/t4-/m0/s1 +CH$LINK: CAS 16354-58-8 +CH$LINK: CHEBI 45441 +CH$LINK: PUBCHEM CID:65249 +CH$LINK: INCHIKEY JJIHLJJYMXLCOY-BYPYZUCNSA-N +CH$LINK: CHEMSPIDER 58744 +CH$LINK: COMPTOX DTXSID30167615 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-984 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.249 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 148.0604 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 68344 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-08fr-9400000000-46aefae14b311f65118c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0341 C2H4N+ 1 42.0338 7.57 + 56.0492 C3H6N+ 1 56.0495 -4.44 + 60.044 C2H6NO+ 1 60.0444 -6.83 + 62.0732 C3H10O+ 1 62.0726 8.99 + 70.0299 C3H4NO+ 1 70.0287 16.23 + 71.0115 C3H3O2+ 1 71.0128 -17.27 + 71.0509 C4H7O+ 1 71.0491 24.99 + 84.043 CH8O4+ 2 84.0417 15.38 + 106.0481 C3H8NO3+ 1 106.0499 -16.47 + 130.0496 C5H8NO3+ 1 130.0499 -2.23 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 42.0341 356.6 95 + 56.0492 195.6 52 + 60.044 3713.1 999 + 62.0732 13 3 + 70.0299 384.8 103 + 71.0115 45 12 + 71.0509 6.4 1 + 84.043 90.5 24 + 106.0481 2036.9 548 + 130.0496 283.5 76 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102601_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102601_EF88.txt new file mode 100644 index 00000000000..d4fe4f8200e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102601_EF88.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102601_EF88 +RECORD_TITLE: trans-2-octenoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.10 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1026 +CH$NAME: trans-2-octenoyl-L-carnitine +CH$NAME: (2E)-octenoylcarnitine +CH$NAME: 3-[(E)-oct-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C15H27NO4 +CH$EXACT_MASS: 285.1940 +CH$SMILES: O=C(OC(CC([O-])=O)C[N+](C)(C)C)/C=C/CCCCC +CH$IUPAC: InChI=1S/C15H27NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h9-10,13H,5-8,11-12H2,1-4H3/b10-9+ +CH$LINK: CHEBI 73037 +CH$LINK: PUBCHEM CID:71464472 +CH$LINK: INCHIKEY LOSHAHDSFZXVCT-MDZDMXLPSA-N +CH$LINK: CHEMSPIDER 21403177 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-994 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.2013 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1016442 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-9100000000-caaddf5fcd527907760d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0179 C3H3O+ 1 55.0178 0.46 + 58.0651 C3H8N+ 1 58.0651 -0.74 + 59.0734 C3H9N+ 1 59.073 7.5 + 60.0811 C3H10N+ 1 60.0808 4.88 + 73.0287 C3H5O2+ 1 73.0284 4.19 + 81.0686 C6H9+ 1 81.0699 -15.44 + 83.0875 C6H11+ 1 83.0855 23.68 + 85.0287 C4H5O2+ 1 85.0284 3.5 + 86.1083 C6H14+ 1 86.109 -7.85 + 87.0442 C4H7O2+ 1 87.0441 1.33 + 97.1 C7H13+ 1 97.1012 -12.22 + 125.0955 C8H13O+ 1 125.0961 -5.11 + 129.0777 C6H11NO2+ 1 129.0784 -5.31 + 143.1065 C8H15O2+ 1 143.1067 -0.82 + 144.1003 C7H14NO2+ 1 144.1019 -11.03 + 227.1269 C12H19O4+ 2 227.1278 -3.68 + 286.199 C15H28NO4+ 1 286.2013 -7.92 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 55.0179 3876.9 38 + 58.0651 215.8 2 + 59.0734 153.1 1 + 60.0811 4433.1 43 + 73.0287 3853.7 38 + 81.0686 498.1 4 + 83.0875 180.3 1 + 85.0287 100807.1 999 + 86.1083 217 2 + 87.0442 174.7 1 + 97.1 818.8 8 + 125.0955 9739.9 96 + 129.0777 123.1 1 + 143.1065 4366.2 43 + 144.1003 1637.9 16 + 227.1269 5147.1 51 + 286.199 4500.9 44 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102601_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102601_F638.txt new file mode 100644 index 00000000000..9733258df6b --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102601_F638.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102601_F638 +RECORD_TITLE: trans-2-octenoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.10 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1026 +CH$NAME: trans-2-octenoyl-L-carnitine +CH$NAME: (2E)-octenoylcarnitine +CH$NAME: 3-[(E)-oct-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C15H27NO4 +CH$EXACT_MASS: 285.1940 +CH$SMILES: O=C(OC(CC([O-])=O)C[N+](C)(C)C)/C=C/CCCCC +CH$IUPAC: InChI=1S/C15H27NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h9-10,13H,5-8,11-12H2,1-4H3/b10-9+ +CH$LINK: CHEBI 73037 +CH$LINK: PUBCHEM CID:71464472 +CH$LINK: INCHIKEY LOSHAHDSFZXVCT-MDZDMXLPSA-N +CH$LINK: CHEMSPIDER 21403177 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.217 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 286.2016 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.2013 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2341576 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-6290000000-0479424ddfea2ded08d2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0385 C3H5+ 1 41.0386 -3.04 + 55.0171 C3H3O+ 1 55.0178 -13.1 + 57.0322 C3H5O+ 1 57.0335 -23.28 + 60.0808 C3H10N+ 1 60.0808 0.08 + 73.0275 C3H5O2+ 1 73.0284 -12.57 + 81.0692 C6H9+ 1 81.0699 -8.67 + 85.0274 C4H5O2+ 1 85.0284 -11.41 + 97.1015 C7H13+ 1 97.1012 3.14 + 125.0937 C8H13O+ 1 125.0961 -19.05 + 143.1043 C8H15O2+ 1 143.1067 -16.49 + 144.1 C7H14NO2+ 1 144.1019 -13.04 + 227.1239 C12H19O4+ 1 227.1278 -16.96 + 286.1975 C15H28NO4+ 1 286.2013 -13.06 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 41.0385 211.4 1 + 55.0171 2268.1 18 + 57.0322 708.2 5 + 60.0808 7002.9 57 + 73.0275 2673.8 21 + 81.0692 198.7 1 + 85.0274 100888.9 821 + 97.1015 361 2 + 125.0937 23397.2 190 + 143.1043 9763.2 79 + 144.1 3798.6 30 + 227.1239 41447.9 337 + 286.1975 122664.7 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102601_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102601_FB57.txt new file mode 100644 index 00000000000..b6c06db59da --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102601_FB57.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102601_FB57 +RECORD_TITLE: trans-2-octenoyl-L-carnitine; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1026 +CH$NAME: trans-2-octenoyl-L-carnitine +CH$NAME: (2E)-octenoylcarnitine +CH$NAME: 3-[(E)-oct-2-enoyl]oxy-4-(trimethylazaniumyl)butanoate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C15H27NO4 +CH$EXACT_MASS: 285.1940 +CH$SMILES: O=C(OC(CC([O-])=O)C[N+](C)(C)C)/C=C/CCCCC +CH$IUPAC: InChI=1S/C15H27NO4/c1-5-6-7-8-9-10-15(19)20-13(11-14(17)18)12-16(2,3)4/h9-10,13H,5-8,11-12H2,1-4H3/b10-9+ +CH$LINK: CHEBI 73037 +CH$LINK: PUBCHEM CID:71464472 +CH$LINK: INCHIKEY LOSHAHDSFZXVCT-MDZDMXLPSA-N +CH$LINK: CHEMSPIDER 21403177 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-992 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 286.2013 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 313837 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-9000000000-d8b53a983c4bdaed17b2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0385 C3H5+ 1 41.0386 -2.8 + 55.0187 C3H3O+ 1 55.0178 15.36 + 57.0346 C3H5O+ 1 57.0335 19.02 + 58.0663 C3H8N+ 1 58.0651 19.47 + 59.0715 H11O3+ 2 59.0703 20.37 + 60.0817 C3H10N+ 1 60.0808 16.06 + 69.0702 C5H9+ 1 69.0699 4.17 + 73.0299 C3H5O2+ 1 73.0284 20.03 + 79.0552 C6H7+ 1 79.0542 12.39 + 81.0689 C6H9+ 1 81.0699 -11.98 + 85.0289 C4H5O2+ 1 85.0284 5.66 + 86.1555 C3H20NO+ 1 86.1539 18.4 + 87.2001 C4H25N+ 1 87.1982 22.73 + 129.0814 C6H11NO2+ 1 129.0784 22.65 + 144.0985 C7H14NO2+ 1 144.1019 -23.82 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 41.0385 30.2 1 + 55.0187 5449.7 187 + 57.0346 2763.6 95 + 58.0663 543.3 18 + 59.0715 400.7 13 + 60.0817 991.4 34 + 69.0702 231 7 + 73.0299 1843 63 + 79.0552 152.3 5 + 81.0689 63 2 + 85.0289 28963 999 + 86.1555 60.5 2 + 87.2001 46.1 1 + 129.0814 354.4 12 + 144.0985 150.2 5 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102701_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102701_EF88.txt new file mode 100644 index 00000000000..50ea6542c44 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102701_EF88.txt @@ -0,0 +1,68 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102701_EF88 +RECORD_TITLE: TRANS-4-HYDROXY-L-PROLINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.10 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1027 +CH$NAME: TRANS-4-HYDROXY-L-PROLINE +CH$NAME: Hydroxyproline +CH$NAME: (2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H9NO3 +CH$EXACT_MASS: 131.0582 +CH$SMILES: O[C@H]1CN[C@@H](C1)C(O)=O +CH$IUPAC: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 +CH$LINK: CAS 51-35-4 +CH$LINK: CHEBI 58375 +CH$LINK: KEGG C01157 +CH$LINK: PUBCHEM CID:5810 +CH$LINK: INCHIKEY PMMYEEVYMWASQN-DMTCNVIQSA-N +CH$LINK: CHEMSPIDER 5605 +CH$LINK: COMPTOX DTXSID10883225 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-998 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.220 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 132.0653 +MS$FOCUSED_ION: PRECURSOR_M/Z 132.0655 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 787236 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-014r-9000000000-47857d2fe3ef26594204 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0225 C4H3+ 1 51.0229 -8.6 + 56.0506 C3H6N+ 1 56.0495 20.37 + 57.0579 C3H7N+ 1 57.0573 9.66 + 58.0663 C3H8N+ 1 58.0651 19.62 + 66.0317 CH6O3+ 1 66.0311 7.74 + 67.0389 CH7O3+ 1 67.039 -1.21 + 68.0504 C4H6N+ 1 68.0495 13.67 + 86.0606 C4H8NO+ 1 86.06 6.45 + 132.0672 C5H10NO3+ 1 132.0655 12.52 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 51.0225 62.9 1 + 56.0506 110.8 2 + 57.0579 59 1 + 58.0663 9778.3 192 + 66.0317 112.7 2 + 67.0389 140.1 2 + 68.0504 50670.1 999 + 86.0606 33296 656 + 132.0672 1607.7 31 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102701_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102701_F638.txt new file mode 100644 index 00000000000..2a49b9741e0 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102701_F638.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102701_F638 +RECORD_TITLE: TRANS-4-HYDROXY-L-PROLINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.10 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1027 +CH$NAME: TRANS-4-HYDROXY-L-PROLINE +CH$NAME: Hydroxyproline +CH$NAME: (2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H9NO3 +CH$EXACT_MASS: 131.0582 +CH$SMILES: O[C@H]1CN[C@@H](C1)C(O)=O +CH$IUPAC: InChI=1S/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1 +CH$LINK: CAS 51-35-4 +CH$LINK: CHEBI 58375 +CH$LINK: KEGG C01157 +CH$LINK: PUBCHEM CID:5810 +CH$LINK: INCHIKEY PMMYEEVYMWASQN-DMTCNVIQSA-N +CH$LINK: CHEMSPIDER 5605 +CH$LINK: COMPTOX DTXSID10883225 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-993 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.188 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 132.0653 +MS$FOCUSED_ION: PRECURSOR_M/Z 132.0655 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1085254 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00kr-9100000000-b6a98a7fe6c3a05b990f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0384 C3H5+ 1 41.0386 -3.14 + 44.049 C2H6N+ 1 44.0495 -10.82 + 58.0652 C3H8N+ 1 58.0651 0.69 + 68.0489 C4H6N+ 1 68.0495 -8.99 + 86.0589 C4H8NO+ 1 86.06 -13.36 + 88.0738 C4H10NO+ 1 88.0757 -21.83 + 114.0535 C5H8NO2+ 1 114.055 -12.54 + 132.0626 C5H10NO3+ 1 132.0655 -22.26 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 41.0384 5471.2 73 + 44.049 115.2 1 + 58.0652 3988 53 + 68.0489 44609.4 596 + 86.0589 74697.2 999 + 88.0738 117.7 1 + 114.0535 1038.1 13 + 132.0626 27059.2 361 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102701_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102701_FB57.txt new file mode 100644 index 00000000000..e979e8c5870 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102701_FB57.txt @@ -0,0 +1,146 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102701_FB57 +RECORD_TITLE: N-ACETYLTRYPTOPHAN; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1027 +CH$NAME: N-ACETYLTRYPTOPHAN +CH$NAME: N-Acetyl-L-tryptophan +CH$NAME: (2S)-2-acetamido-3-(1H-indol-3-yl)propanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C13H14N2O3 +CH$EXACT_MASS: 246.1004 +CH$SMILES: CC(=O)N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O +CH$IUPAC: InChI=1S/C13H14N2O3/c1-8(16)15-12(13(17)18)6-9-7-14-11-5-3-2-4-10(9)11/h2-5,7,12,14H,6H2,1H3,(H,15,16)(H,17,18)/t12-/m0/s1 +CH$LINK: CAS 1218-34-4 +CH$LINK: CHEBI 74640 +CH$LINK: PUBCHEM CID:700653 +CH$LINK: INCHIKEY DZTHIGRZJZPRDV-LBPRGKRZSA-N +CH$LINK: CHEMSPIDER 610602 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-989 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.219 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 247.1078 +MS$FOCUSED_ION: PRECURSOR_M/Z 247.1077 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 447934 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-014l-1900000000-0f82aacf5045f7d65607 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0377 C3H5+ 1 41.0386 -20.89 + 46.0276 CH4NO+ 1 46.0287 -24.85 + 51.0236 C4H3+ 1 51.0229 13.87 + 55.0552 C4H7+ 1 55.0542 17.32 + 59.0479 C3H7O+ 1 59.0491 -20.85 + 63.0243 C5H3+ 1 63.0229 21.04 + 65.0397 C5H5+ 1 65.0386 16.7 + 72.081 C4H10N+ 1 72.0808 2.49 + 73.0276 C3H5O2+ 1 73.0284 -10.93 + 74.0247 C2H4NO2+ 1 74.0237 14.69 + 79.052 CH7N2O2+ 1 79.0502 23.04 + 81.046 C4H5N2+ 1 81.0447 16.23 + 84.0763 C2H12O3+ 1 84.0781 -20.96 + 85.0653 C5H9O+ 1 85.0648 5.6 + 89.038 C7H5+ 1 89.0386 -6.85 + 90.0482 C7H6+ 1 90.0464 20.29 + 91.0564 C7H7+ 1 91.0542 23.47 + 92.0701 C3H10NO2+ 1 92.0706 -5.09 + 93.0095 C4HN2O+ 1 93.0083 12.45 + 102.0472 C8H6+ 1 102.0464 7.94 + 103.0559 C8H7+ 1 103.0542 16.36 + 105.0675 C3H9N2O2+ 2 105.0659 15.21 + 106.0645 C7H8N+ 2 106.0651 -5.57 + 107.0871 C8H11+ 1 107.0855 14.28 + 115.0565 C9H7+ 1 115.0542 19.8 + 116.0559 C4H8N2O2+ 1 116.058 -18.21 + 118.0673 C8H8N+ 1 118.0651 18.82 + 119.0757 C8H9N+ 1 119.073 23.25 + 120.011 C6H2NO2+ 1 120.008 24.92 + 121.0631 C8H9O+ 2 121.0648 -14.27 + 128.0584 C5H8N2O2+ 1 128.058 2.54 + 129.0591 C9H7N+ 1 129.0573 14.11 + 131.0747 C9H9N+ 1 131.073 13.63 + 132.0834 C9H10N+ 1 132.0808 19.76 + 133.091 C9H11N+ 1 133.0886 17.82 + 137.0411 C11H5+ 1 137.0386 18.25 + 139.1241 C8H15N2+ 1 139.123 7.74 + 140.0491 C10H6N+ 2 140.0495 -2.43 + 142.0681 C10H8N+ 1 142.0651 20.64 + 143.0755 C10H9N+ 1 143.073 17.84 + 144.0838 C10H10N+ 1 144.0808 21.27 + 146.0623 C9H8NO+ 1 146.06 15.59 + 156.0796 C11H10N+ 2 156.0808 -7.39 + 158.0853 C10H10N2+ 1 158.0838 9.01 + 159.0947 C10H11N2+ 1 159.0917 19.14 + 168.0673 C11H8N2+ 2 168.0682 -5.47 + 170.0636 C11H8NO+ 1 170.06 20.99 + 183.0994 C10H15O3+ 1 183.1016 -11.97 + 184.0745 C12H10NO+ 1 184.0757 -6.24 +PK$NUM_PEAK: 49 +PK$PEAK: m/z int. rel.int. + 41.0377 74.8 7 + 46.0276 174.6 16 + 51.0236 191.1 17 + 55.0552 86.3 8 + 59.0479 248.9 23 + 63.0243 103.2 9 + 65.0397 284.2 26 + 72.081 65.7 6 + 73.0276 88.5 8 + 74.0247 135.7 12 + 79.052 113.2 10 + 81.046 183.6 17 + 84.0763 22.1 2 + 85.0653 239.7 22 + 89.038 515.1 48 + 90.0482 246.5 23 + 91.0564 2942.5 277 + 92.0701 24.2 2 + 93.0095 11.2 1 + 102.0472 64.7 6 + 103.0559 1415.3 133 + 105.0675 412.1 38 + 106.0645 20.7 1 + 107.0871 17 1 + 115.0565 8226.7 774 + 116.0559 898.9 84 + 118.0673 10609.9 999 + 119.0757 79 7 + 120.011 63.5 5 + 121.0631 25.5 2 + 128.0584 394.1 37 + 129.0591 71.2 6 + 131.0747 575.7 54 + 132.0834 6457.2 607 + 133.091 49 4 + 137.0411 19.1 1 + 139.1241 34.4 3 + 140.0491 409.1 38 + 142.0681 4597.4 432 + 143.0755 2354.3 221 + 144.0838 952.3 89 + 146.0623 1647.5 155 + 156.0796 82 7 + 158.0853 422.9 39 + 159.0947 1685.8 158 + 168.0673 110.3 10 + 170.0636 1158.6 109 + 183.0994 200.9 18 + 184.0745 97.4 9 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102801_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102801_F638.txt new file mode 100644 index 00000000000..705585e59e5 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P102801_F638.txt @@ -0,0 +1,101 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P102801_F638 +RECORD_TITLE: URIDINE5DIPHOSPHATE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.19 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1028 +CH$NAME: URIDINE5DIPHOSPHATE +CH$NAME: Uridine-5`-diphosphate +CH$NAME: [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C9H14N2O12P2 +CH$EXACT_MASS: 404.0022 +CH$SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)N1C=CC(=O)NC1=O +CH$IUPAC: InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 +CH$LINK: CAS 58-98-0 +CH$LINK: CHEBI 17659 +CH$LINK: KEGG C00015 +CH$LINK: PUBCHEM CID:6031 +CH$LINK: INCHIKEY XCCTYIAWTASOJW-XVFCMESISA-N +CH$LINK: CHEMSPIDER 5809 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-930 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.322 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 405.0095 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 54028 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0002-9000000000-5de75455db0eeb99bc5d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0389 C3H5+ 1 41.0386 7.06 + 97.0274 C5H5O2+ 2 97.0284 -9.96 + 98.0319 H6N2O4+ 1 98.0322 -2.66 + 98.1079 C7H14+ 1 98.109 -11.44 + 113.0319 CH7NO5+ 2 113.0319 0.11 + 136.1154 C9H14N+ 1 136.1121 24.22 + 155.0448 C6H7N2O3+ 4 155.0451 -2.01 + 160.1001 C7H14NO3+ 1 160.0968 20.71 + 166.0525 C9H11OP+ 5 166.0542 -10.07 + 176.9896 C8H5NP2+ 6 176.9892 2.42 + 178.9399 C2HN2O4P2+ 2 178.9406 -4.09 + 189.98 C2H8O6P2+ 7 189.9791 4.83 + 227.0676 C9H11N2O5+ 3 227.0662 6 + 232.9491 C2H5NO8P2+ 6 232.9485 2.61 + 233.0069 H13NO9P2+ 7 233.006 3.84 + 242.9281 C2N2O10P+ 5 242.9285 -1.81 + 254.0232 C2H10N2O12+ 7 254.0228 1.61 + 274.9654 C8H3O11+ 8 274.967 -5.79 + 275.9332 C6H2N2O7P2+ 5 275.9332 -0.07 + 282.9008 HN2O12P2+ 2 282.8999 2.96 + 292.9733 C7H7N2O7P2+ 7 292.9723 3.3 + 293.0559 C9H14N2O7P+ 3 293.0533 8.88 + 307.0256 C9H13N2O6P2+ 4 307.0243 4.16 + 308.9079 C6HNO10P2+ 3 308.907 2.71 + 362.9885 C8H13O12P2+ 1 362.9877 2.18 + 404.9997 C9H15N2O12P2+ 1 405.0095 -24.1 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 41.0389 98 18 + 97.0274 5395.8 999 + 98.0319 80.2 14 + 98.1079 14 2 + 113.0319 187.3 34 + 136.1154 30.9 5 + 155.0448 64.2 11 + 160.1001 12 2 + 166.0525 48.5 8 + 176.9896 235.4 43 + 178.9399 10 1 + 189.98 22.1 4 + 227.0676 283.9 52 + 232.9491 31 5 + 233.0069 6.5 1 + 242.9281 7.2 1 + 254.0232 27 5 + 274.9654 50.3 9 + 275.9332 6 1 + 282.9008 14 2 + 292.9733 71.3 13 + 293.0559 6.2 1 + 307.0256 94.6 17 + 308.9079 6.2 1 + 362.9885 32 5 + 404.9997 115.5 21 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103003_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103003_EF88.txt new file mode 100644 index 00000000000..4533e8a86e0 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103003_EF88.txt @@ -0,0 +1,66 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103003_EF88 +RECORD_TITLE: PTERIN; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1030 +CH$NAME: PTERIN +CH$NAME: CID 73000 +CH$NAME: 2-amino-1H-pteridin-4-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C6H5N5O +CH$EXACT_MASS: 163.04941 +CH$SMILES: NC1=NC2=NC=CN=C2C(=O)N1 +CH$IUPAC: InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) +CH$LINK: CAS 938-42-1 +CH$LINK: CHEBI 18265 +CH$LINK: KEGG C00715 +CH$LINK: PUBCHEM CID:73000 +CH$LINK: INCHIKEY HNXQXTQTPAJEJL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 65806 +CH$LINK: COMPTOX DTXSID40176894 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-996 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.250 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 164.0567 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 50145 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-014l-9800000000-d02f03da1cb8924af7e8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.0433 C3H5N2+ 1 69.0447 -21.04 + 91.0193 C6H3O+ 1 91.0178 15.84 + 92.0225 C4H2N3+ 1 92.0243 -19.35 + 94.0389 C4H4N3+ 1 94.04 -11.91 + 96.0542 C4H6N3+ 1 96.0556 -15.11 + 107.0371 C6H5NO+ 2 107.0366 4.81 + 119.0324 C5H3N4+ 1 119.0352 -23.87 + 164.0552 C6H6N5O+ 1 164.0567 -9.21 +PK$NUM_PEAK: 8 +PK$PEAK: m/z int. rel.int. + 69.0433 227.8 123 + 91.0193 7 3 + 92.0225 1356.9 732 + 94.0389 199.2 107 + 96.0542 547.6 295 + 107.0371 3 1 + 119.0324 1849.6 999 + 164.0552 375.1 202 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103004_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103004_FB57.txt new file mode 100644 index 00000000000..5b1c9a4ea41 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103004_FB57.txt @@ -0,0 +1,78 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103004_FB57 +RECORD_TITLE: PTERIN; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1030 +CH$NAME: PTERIN +CH$NAME: CID 73000 +CH$NAME: 2-amino-1H-pteridin-4-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C6H5N5O +CH$EXACT_MASS: 163.04941 +CH$SMILES: NC1=NC2=NC=CN=C2C(=O)N1 +CH$IUPAC: InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) +CH$LINK: CAS 938-42-1 +CH$LINK: CHEBI 18265 +CH$LINK: KEGG C00715 +CH$LINK: PUBCHEM CID:73000 +CH$LINK: INCHIKEY HNXQXTQTPAJEJL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 65806 +CH$LINK: COMPTOX DTXSID40176894 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-997 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.251 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 164.0567 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27424 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-014l-9000000000-4a41741360c9eed9d89c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0175 C2H2N+ 1 40.0182 -16 + 43.0298 CH3N2+ 1 43.0291 17.27 + 56.049 C3H6N+ 1 56.0495 -9.1 + 65.0134 C3HN2+ 1 65.0134 -0.71 + 68.0261 C4H4O+ 1 68.0257 7.02 + 74.0169 C6H2+ 1 74.0151 24.23 + 77.0386 C6H5+ 1 77.0386 0.77 + 79.0294 C4H3N2+ 1 79.0291 4.35 + 80.037 C4H4N2+ 1 80.0369 1.23 + 92.0249 C4H2N3+ 2 92.0243 6.15 + 94.0398 C4H4N3+ 2 94.04 -2.09 + 95.0219 C2HN5+ 2 95.0226 -8.32 + 96.0559 C4H6N3+ 1 96.0556 3.09 + 121.0501 C5H5N4+ 1 121.0509 -6.41 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 40.0175 130.1 165 + 43.0298 158.7 202 + 56.049 64.4 82 + 65.0134 99.1 126 + 68.0261 783.9 999 + 74.0169 13.2 16 + 77.0386 110 140 + 79.0294 40.2 51 + 80.037 111.7 142 + 92.0249 505.5 644 + 94.0398 79.9 101 + 95.0219 37 47 + 96.0559 101.3 129 + 121.0501 67.7 86 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103005_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103005_F638.txt new file mode 100644 index 00000000000..e4e750a576c --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103005_F638.txt @@ -0,0 +1,64 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103005_F638 +RECORD_TITLE: PTERIN; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1030 +CH$NAME: PTERIN +CH$NAME: CID 73000 +CH$NAME: 2-amino-1H-pteridin-4-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C6H5N5O +CH$EXACT_MASS: 163.04941 +CH$SMILES: NC1=NC2=NC=CN=C2C(=O)N1 +CH$IUPAC: InChI=1S/C6H5N5O/c7-6-10-4-3(5(12)11-6)8-1-2-9-4/h1-2H,(H3,7,9,10,11,12) +CH$LINK: CAS 938-42-1 +CH$LINK: CHEBI 18265 +CH$LINK: KEGG C00715 +CH$LINK: PUBCHEM CID:73000 +CH$LINK: INCHIKEY HNXQXTQTPAJEJL-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 65806 +CH$LINK: COMPTOX DTXSID40176894 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-991 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.253 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 164.0567 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 46067 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-03di-1900000000-7193bb285b86552c08c9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.0331 C2H5O+ 2 45.0335 -9.32 + 68.0245 C2H2N3+ 2 68.0243 1.96 + 94.0378 C4H4N3+ 1 94.04 -23.44 + 107.0243 C5H3N2O+ 2 107.024 2.93 + 113.0333 C2H3N5O+ 1 113.0332 1.09 + 147.0278 C6H3N4O+ 1 147.0301 -15.82 + 164.0537 C6H6N5O+ 1 164.0567 -17.91 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 45.0331 228 124 + 68.0245 6 3 + 94.0378 196.8 107 + 107.0243 14.1 7 + 113.0333 44.5 24 + 147.0278 478 260 + 164.0537 1830.2 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103101_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103101_EF88.txt new file mode 100644 index 00000000000..2e6d6ed51d2 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103101_EF88.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103101_EF88 +RECORD_TITLE: PURINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1031 +CH$NAME: PURINE +CH$NAME: 7H-purine +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H4N4 +CH$EXACT_MASS: 120.04360 +CH$SMILES: N1C=NC2=C1C=NC=N2 +CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) +CH$LINK: CAS 120-73-0 +CH$LINK: CHEBI 17258 +CH$LINK: KEGG C15587 +CH$LINK: PUBCHEM CID:1044 +CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1015 +CH$LINK: COMPTOX DTXSID5074470 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.562 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 121.0509 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1975412 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00xu-9600000000-6219582605832c5b2682 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.019 C2H2N+ 1 40.0182 21.3 + 42.0341 C2H4N+ 1 42.0338 7.05 + 43.0297 CH3N2+ 1 43.0291 13.89 + 52.0187 C3H2N+ 1 52.0182 10.06 + 67.0295 C3H3N2+ 1 67.0291 6.12 + 69.0456 C3H5N2+ 1 69.0447 13.07 + 77.0137 C4HN2+ 1 77.0134 3.67 + 79.0432 C5H5N+ 1 79.0417 19.73 + 94.0398 C4H4N3+ 1 94.04 -2.01 + 104.0245 C5H2N3+ 1 104.0243 1.62 + 121.0503 C5H5N4+ 1 121.0509 -5.12 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 40.019 5931.8 52 + 42.0341 385.3 3 + 43.0297 3969.4 35 + 52.0187 9482.9 83 + 67.0295 69813.6 616 + 69.0456 502.6 4 + 77.0137 2465 21 + 79.0432 142.4 1 + 94.0398 75695.1 668 + 104.0245 1135.2 10 + 121.0503 113202 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103101_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103101_F638.txt new file mode 100644 index 00000000000..3013ef7b1a2 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103101_F638.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103101_F638 +RECORD_TITLE: PURINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1031 +CH$NAME: PURINE +CH$NAME: 7H-purine +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H4N4 +CH$EXACT_MASS: 120.04360 +CH$SMILES: N1C=NC2=C1C=NC=N2 +CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) +CH$LINK: CAS 120-73-0 +CH$LINK: CHEBI 17258 +CH$LINK: KEGG C15587 +CH$LINK: PUBCHEM CID:1044 +CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1015 +CH$LINK: COMPTOX DTXSID5074470 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.185 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 121.0509 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8706684 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-9000000000-4eaffee237079d1b6661 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0176 C2H2N+ 1 40.0182 -14.54 + 43.0287 CH3N2+ 1 43.0291 -9.33 + 52.0177 C3H2N+ 1 52.0182 -9.07 + 67.0282 C3H3N2+ 1 67.0291 -13.17 + 69.0443 C3H5N2+ 1 69.0447 -5.44 + 94.0383 C4H4N3+ 1 94.04 -17.6 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 40.0176 2675.4 15 + 43.0287 4451.8 26 + 52.0177 9179.6 54 + 67.0282 76947.1 456 + 69.0443 1122.5 6 + 94.0383 168376.2 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103101_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103101_FB57.txt new file mode 100644 index 00000000000..5f723a87744 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103101_FB57.txt @@ -0,0 +1,77 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103101_FB57 +RECORD_TITLE: PURINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1031 +CH$NAME: PURINE +CH$NAME: 7H-purine +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H4N4 +CH$EXACT_MASS: 120.04360 +CH$SMILES: N1C=NC2=C1C=NC=N2 +CH$IUPAC: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9) +CH$LINK: CAS 120-73-0 +CH$LINK: CHEBI 17258 +CH$LINK: KEGG C15587 +CH$LINK: PUBCHEM CID:1044 +CH$LINK: INCHIKEY KDCGOANMDULRCW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1015 +CH$LINK: COMPTOX DTXSID5074470 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-991 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.422 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 121.0509 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1111439 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-014l-9000000000-facad308279bfa8a380c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0184 C2H2N+ 1 40.0182 5.07 + 43.0291 CH3N2+ 1 43.0291 0.4 + 45.044 CH5N2+ 1 45.0447 -15.24 + 50.0015 C3N+ 1 50.0025 -19.52 + 51.0099 C3HN+ 1 51.0104 -8.98 + 52.0178 C3H2N+ 1 52.0182 -7.42 + 53.0139 C2HN2+ 1 53.0134 9.07 + 55.0281 C2H3N2+ 1 55.0291 -17.41 + 66.0221 C3H2N2+ 1 66.0212 13.07 + 67.0287 C3H3N2+ 1 67.0291 -5.42 + 70.0391 C2H4N3+ 1 70.04 -12.89 + 76.0044 C4N2+ 1 76.0056 -15.37 + 77.0128 C4HN2+ 1 77.0134 -7.83 + 94.0385 C4H4N3+ 1 94.04 -15.96 +PK$NUM_PEAK: 14 +PK$PEAK: m/z int. rel.int. + 40.0184 40333.4 523 + 43.0291 2633.7 34 + 45.044 150.1 1 + 50.0015 85.7 1 + 51.0099 949.1 12 + 52.0178 14523.5 188 + 53.0139 1518.7 19 + 55.0281 140.3 1 + 66.0221 1173.2 15 + 67.0287 76984.5 999 + 70.0391 203.1 2 + 76.0044 438 5 + 77.0128 5503.1 71 + 94.0385 15846.6 205 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103201_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103201_EF88.txt new file mode 100644 index 00000000000..3a653174d90 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103201_EF88.txt @@ -0,0 +1,133 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103201_EF88 +RECORD_TITLE: URIDINEDIPHOSPHATENACETYLGALACTOSAMINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1032 +CH$NAME: URIDINEDIPHOSPHATENACETYLGALACTOSAMINE +CH$NAME: Uridine diphosphate-N-acetylgalactosamine +CH$NAME: [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C17H27N3O17P2 +CH$EXACT_MASS: 607.0816 +CH$SMILES: CC(O)=NC1C(OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=CC(O)=NC2=O)OC(CO)C(O)C1O +CH$IUPAC: InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28) +CH$LINK: CAS 7547-92-4 +CH$LINK: PUBCHEM CID:1167 +CH$LINK: INCHIKEY LFTYTUAZOPRMMI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1134 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-997 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.323 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 608.0888 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 29221 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0f79-0930000000-d326907ca38be03de651 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0742 CH11O2+ 1 55.0754 -20.36 + 71.9775 C2HOP+ 1 71.976 21.25 + 86.0427 CH12P2+ 2 86.0409 21.51 + 97.0407 C2H10O2P+ 3 97.0413 -6.22 + 98.0622 CH11N2OP+ 2 98.0604 19.2 + 98.0962 C6H12N+ 3 98.0964 -2.11 + 109.0245 CH5N2O4+ 2 109.0244 0.94 + 126.0451 C3H11O3P+ 6 126.044 8.19 + 127.0291 C8H3N2+ 6 127.0291 0.39 + 127.069 C3H15NP2+ 3 127.0674 12.52 + 138.0525 H13NO5P+ 5 138.0526 -0.8 + 139.0523 H15NO3P2+ 7 139.0522 0.77 + 142.9888 C5H4O3P+ 6 142.9893 -3.47 + 144.0615 CH10N3O5+ 2 144.0615 0.19 + 168.0524 C7H8N2O3+ 7 168.0529 -3.04 + 168.092 C2H20NO3P2+ 8 168.0913 3.96 + 168.1546 C2H22N3O5+ 6 168.1554 -4.53 + 172.0816 C4H14NO6+ 7 172.0816 0.49 + 186.0739 CH17NO7P+ 9 186.0737 1.21 + 188.1063 C12H14NO+ 11 188.107 -3.56 + 190.9829 CH6NO8P+ 11 190.9826 1.61 + 204.0833 C9H18OP2+ 13 204.0827 2.97 + 231.183 C12H25NO3+ 7 231.1829 0.4 + 287.2015 C17H25N3O+ 2 287.1992 7.91 + 299.0046 C3H13N2O10P2+ 25 299.004 1.96 + 304.0117 C12H7N3O5P+ 25 304.0118 -0.3 + 306.1689 C17H24NO4+ 10 306.17 -3.64 + 337.8716 C3O15P2+ 1 337.8707 2.58 + 343.1788 C16H28N2O4P+ 5 343.1781 2.01 + 355.0644 C13H13N3O9+ 26 355.0646 -0.66 + 362.2004 C15H28N3O7+ 1 362.1922 22.8 + 400.0721 C12H18NO14+ 24 400.0722 -0.33 + 400.1535 C10H28N2O14+ 8 400.1535 -0.14 + 408.0522 C12H14N3O13+ 24 408.0521 0.13 + 433.1196 C10H28NO15P+ 18 433.1191 1.13 + 434.032 C13H12N3O14+ 21 434.0314 1.46 + 459.8918 C13HO17P+ 9 459.8946 -5.99 + 489.8602 C13O17P2+ 2 489.8605 -0.59 + 500.0475 C16H22O14P2+ 10 500.0479 -0.86 + 504.1312 C15H26N3O16+ 5 504.1308 0.83 + 506.9098 C17H2NO16P+ 8 506.9106 -1.52 + 531.8787 C14H2N2O17P2+ 3 531.8823 -6.77 + 544.9716 C13H13N3O17P2+ 5 544.9715 0.32 +PK$NUM_PEAK: 43 +PK$PEAK: m/z int. rel.int. + 55.0742 11.8 14 + 71.9775 20 24 + 86.0427 4.1 5 + 97.0407 9.2 11 + 98.0622 97.5 120 + 98.0962 22 27 + 109.0245 12.6 15 + 126.0451 45.9 56 + 127.0291 30.5 37 + 127.069 5.1 6 + 138.0525 578.5 713 + 139.0523 144.9 178 + 142.9888 4 4 + 144.0615 238 293 + 168.0524 25.3 31 + 168.092 6 7 + 168.1546 8 9 + 172.0816 27.7 34 + 186.0739 810.1 999 + 188.1063 7 8 + 190.9829 14 17 + 204.0833 808.9 997 + 231.183 9.1 11 + 287.2015 4 4 + 299.0046 5 6 + 304.0117 5 6 + 306.1689 23.5 28 + 337.8716 51.1 62 + 343.1788 44 54 + 355.0644 3 3 + 362.2004 15.8 19 + 400.0721 19 23 + 400.1535 7.6 9 + 408.0522 4.1 5 + 433.1196 22 27 + 434.032 4.1 5 + 459.8918 12.4 15 + 489.8602 4 4 + 500.0475 4 4 + 504.1312 5 6 + 506.9098 13.6 16 + 531.8787 90.7 111 + 544.9716 12 14 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103201_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103201_F638.txt new file mode 100644 index 00000000000..bbb5bff8edf --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103201_F638.txt @@ -0,0 +1,137 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103201_F638 +RECORD_TITLE: URIDINEDIPHOSPHATENACETYLGALACTOSAMINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.19 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1032 +CH$NAME: URIDINEDIPHOSPHATENACETYLGALACTOSAMINE +CH$NAME: Uridine diphosphate-N-acetylgalactosamine +CH$NAME: [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C17H27N3O17P2 +CH$EXACT_MASS: 607.0816 +CH$SMILES: CC(O)=NC1C(OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=CC(O)=NC2=O)OC(CO)C(O)C1O +CH$IUPAC: InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28) +CH$LINK: CAS 7547-92-4 +CH$LINK: PUBCHEM CID:1167 +CH$LINK: INCHIKEY LFTYTUAZOPRMMI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1134 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-937 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.320 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 608.0888 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 39693 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udi-0490000000-12d5b9aa52cf02b5c8f2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 60.209 H28O2+ 1 60.2084 9.73 + 69.0336 C4H5O+ 3 69.0335 1.22 + 69.0789 CH11NO2+ 1 69.0784 6.65 + 90.9832 CH2NO2P+ 1 90.9818 15.86 + 91.0458 H13OP2+ 1 91.0436 23.48 + 96.0425 C2H8O4+ 4 96.0417 7.93 + 97.0282 C5H5O2+ 3 97.0284 -2.3 + 116.1977 C2H28O4+ 2 116.1982 -4.19 + 126.0576 H16O3P2+ 5 126.0569 5.12 + 138.0554 C3H11N2O2P+ 5 138.0553 1.29 + 144.0576 C2H14N2OP2+ 5 144.0576 0.32 + 159.9588 C3H2N2O2P2+ 4 159.9586 1.2 + 167.9633 C5H2N2OP2+ 4 167.9637 -2.28 + 168.0633 CH15NO6P+ 7 168.0632 0.97 + 174.1096 C5H18O6+ 7 174.1098 -0.91 + 186.0768 H18N3O4P2+ 11 186.0767 0.3 + 187.9554 N2O10+ 7 187.9547 3.69 + 188.9939 C4H4N3O4P+ 10 188.9934 2.45 + 194.0206 C9H6O5+ 10 194.021 -1.79 + 194.0755 H19O9P+ 9 194.0761 -3.45 + 204.0883 C2H22O6P2+ 12 204.0886 -1.62 + 205.2085 C11H27NO2+ 1 205.2036 23.86 + 205.9345 HNO10P+ 3 205.9333 6.27 + 205.9853 CH8N2O6P2+ 13 205.9852 0.19 + 207.0826 C3H15N2O8+ 13 207.0823 1.39 + 223.2129 C14H27N2+ 1 223.2169 -18.03 + 245.2193 C17H27N+ 1 245.2138 22.54 + 276.1262 C5H24O12+ 19 276.1262 -0.12 + 282.107 C7H23O9P+ 22 282.1074 -1.62 + 292.9658 C3H6N2O12P+ 21 292.9653 1.68 + 362.1031 C4H27O16P+ 26 362.1031 0.03 + 362.1525 C15H28N2O4P2+ 11 362.1519 1.57 + 367.9126 C8O17+ 14 367.913 -1 + 371.0806 C10H17N3O12+ 26 371.0807 -0.1 + 383.0068 C13H11N3O7P2+ 26 383.0067 0.35 + 392.1649 C12H28N2O12+ 5 392.1637 3.18 + 405.0016 C9H11NO17+ 24 405.0021 -1.35 + 420.9631 C11H5N2O16+ 20 420.9634 -0.61 + 443.9125 C10H6O16P2+ 13 443.9126 -0.23 + 445.0747 C10H25NO14P2+ 22 445.0745 0.46 + 462.902 C15HN2O12P2+ 11 462.8999 4.59 + 493.1447 C14H27N3O16+ 1 493.1386 12.48 + 506.0974 C16H28O14P2+ 8 506.0949 4.89 + 539.9735 C16H14O17P2+ 3 539.9701 6.39 + 608.0935 C17H28N3O17P2+ 1 608.0888 7.69 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 60.209 17 5 + 69.0336 49.7 16 + 69.0789 3 1 + 90.9832 42.2 14 + 91.0458 3 1 + 96.0425 31.6 10 + 97.0282 186.1 62 + 116.1977 13.2 4 + 126.0576 123.4 41 + 138.0554 733.3 246 + 144.0576 90.6 30 + 159.9588 12 4 + 167.9633 16.2 5 + 168.0633 185.3 62 + 174.1096 6 2 + 186.0768 177.3 59 + 187.9554 42.3 14 + 188.9939 33.5 11 + 194.0206 21.4 7 + 194.0755 4.4 1 + 204.0883 2976.6 999 + 205.2085 12.3 4 + 205.9345 20.2 6 + 205.9853 3.4 1 + 207.0826 18.1 6 + 223.2129 15.4 5 + 245.2193 8.2 2 + 276.1262 10.1 3 + 282.107 8 2 + 292.9658 41.2 13 + 362.1031 17.1 5 + 362.1525 4.4 1 + 367.9126 3.2 1 + 371.0806 49 16 + 383.0068 16.3 5 + 392.1649 14.8 4 + 405.0016 23.2 7 + 420.9631 3 1 + 443.9125 13.1 4 + 445.0747 4 1 + 462.902 14 4 + 493.1447 4 1 + 506.0974 5 1 + 539.9735 5 1 + 608.0935 125 41 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103201_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103201_FB57.txt new file mode 100644 index 00000000000..0feb2cb5d90 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103201_FB57.txt @@ -0,0 +1,54 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103201_FB57 +RECORD_TITLE: PUTRESCINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1032 +CH$NAME: PUTRESCINE +CH$NAME: 1,4-Diaminobutane +CH$NAME: butane-1,4-diamine +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C4H12N2 +CH$EXACT_MASS: 88.10005 +CH$SMILES: NCCCCN +CH$IUPAC: InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 +CH$LINK: CAS 333-93-7 +CH$LINK: CHEBI 17148 +CH$LINK: KEGG C02896 +CH$LINK: PUBCHEM CID:1045 +CH$LINK: INCHIKEY KIDHWZJUCRJVML-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13837702 +CH$LINK: COMPTOX DTXSID4041107 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-980 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.254 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 89.1073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 10908 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-9000000000-73b13dd6eb92f90b6608 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0339 C2H4N+ 1 42.0338 2.42 + 43.0412 C2H5N+ 1 43.0417 -9.45 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 42.0339 212 999 + 43.0412 172 810 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103202_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103202_FB57.txt new file mode 100644 index 00000000000..d53c280a864 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103202_FB57.txt @@ -0,0 +1,153 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103202_FB57 +RECORD_TITLE: URIDINEDIPHOSPHATENACETYLGALACTOSAMINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1032 +CH$NAME: URIDINEDIPHOSPHATENACETYLGALACTOSAMINE +CH$NAME: Uridine diphosphate-N-acetylgalactosamine +CH$NAME: [3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C17H27N3O17P2 +CH$EXACT_MASS: 607.0816 +CH$SMILES: CC(O)=NC1C(OP(O)(=O)OP(O)(=O)OCC2OC(C(O)C2O)N2C=CC(O)=NC2=O)OC(CO)C(O)C1O +CH$IUPAC: InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28) +CH$LINK: CAS 7547-92-4 +CH$LINK: PUBCHEM CID:1167 +CH$LINK: INCHIKEY LFTYTUAZOPRMMI-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1134 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-987 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.318 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 608.0888 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 27367 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-5900000000-dd207475eda609ddf344 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0164 HN3+ 1 43.0165 -3.04 + 58.0533 C2H6N2+ 2 58.0525 13.61 + 60.0433 C2H6NO+ 1 60.0444 -17.64 + 65.003 H4NOP+ 2 65.0025 8.05 + 69.0414 H7NO3+ 1 69.042 -9.48 + 72.0409 H8O4+ 1 72.0417 -10.98 + 72.0917 C5H12+ 1 72.0934 -23.37 + 80.0455 H6N3O2+ 2 80.0455 0.65 + 81.0298 H5N2O3+ 1 81.0295 3.97 + 83.0466 C3H5N3+ 2 83.0478 -13.98 + 84.0438 C4H6NO+ 3 84.0444 -7.18 + 96.0439 C5H6NO+ 3 96.0444 -5.18 + 97.0238 H5N2O4+ 1 97.0244 -6.16 + 97.0867 C3H13O3+ 4 97.0859 7.77 + 97.1454 C4H19NO+ 3 97.1461 -7.12 + 98.057 C2H10O4+ 2 98.0574 -3.69 + 103.0554 H13N2P2+ 3 103.0548 5.22 + 104.1772 C4H24O2+ 3 104.1771 0.97 + 108.0327 CH7N3OP+ 3 108.0321 5.55 + 108.081 C3H13N2P+ 4 108.0811 -1.08 + 109.0234 CH5N2O4+ 1 109.0244 -9.34 + 110.1229 CH22NP2+ 2 110.1222 6.62 + 112.1674 C2H24O4+ 4 112.1669 4.44 + 126.0481 C2H12N2P2+ 4 126.047 8.75 + 127.0297 C4H6N3P+ 5 127.0294 2.19 + 138.047 C3H12N2P2+ 5 138.047 -0.05 + 139.0045 C9HNO+ 7 139.0053 -5.78 + 139.0805 C5H17P2+ 3 139.08 3.81 + 144.0611 CH10N3O5+ 3 144.0615 -2.48 + 168.0558 C10H6N3+ 9 168.0556 1.24 + 168.1355 C7H20O4+ 8 168.1356 -0.69 + 175.1795 C9H23N2O+ 6 175.1805 -5.69 + 186.0758 C8H12NO4+ 11 186.0761 -1.56 + 197.1752 C5H28NO4P+ 8 197.175 0.73 + 202.081 C2H19O8P+ 11 202.0812 -0.79 + 214.9126 C2HO8P2+ 1 214.9141 -6.93 + 222.9599 H4N2O10P+ 10 222.9598 0.56 + 230.1315 C3H22N2O9+ 16 230.132 -2.24 + 306.882 C3HO13P2+ 1 306.8887 -21.76 + 334.8662 HO17P2+ 1 334.8683 -6.56 + 340.0396 C16H12N3O2P2+ 26 340.0399 -0.98 + 350.1003 C9H24N2O8P2+ 28 350.1002 0.12 + 353.8658 C3O16P2+ 1 353.8656 0.67 + 363.0986 C3H26NO16P+ 25 363.0984 0.56 + 403.0091 C13H13N2O9P2+ 27 403.0091 0.15 + 451.0349 C15H15O16+ 16 451.0355 -1.18 + 454.9847 C11H10N3O15P+ 14 454.9844 0.69 + 464.1263 C17H24N2O13+ 10 464.1273 -2.18 + 503.9825 C12H14N2O16P2+ 9 503.9813 2.41 + 520.9861 C15H13N3O14P2+ 8 520.9867 -1.17 + 521.0463 C15H23O16P2+ 8 521.0456 1.32 + 531.0278 C14H19N3O15P2+ 6 531.0286 -1.5 + 550.9449 C16H11NO17P2+ 2 550.9497 -8.69 +PK$NUM_PEAK: 53 +PK$PEAK: m/z int. rel.int. + 43.0164 63.5 62 + 58.0533 7.1 7 + 60.0433 266.4 261 + 65.003 16.5 16 + 69.0414 8.1 7 + 72.0409 74.3 73 + 72.0917 8.2 8 + 80.0455 74 72 + 81.0298 56.6 55 + 83.0466 136.1 133 + 84.0438 159.7 156 + 96.0439 154.4 151 + 97.0238 62 60 + 97.0867 13.2 13 + 97.1454 5.1 5 + 98.057 57.1 56 + 103.0554 5 4 + 104.1772 10.1 9 + 108.0327 60.4 59 + 108.081 10.1 9 + 109.0234 94 92 + 110.1229 20.4 20 + 112.1674 10 9 + 126.0481 120.2 118 + 127.0297 34 33 + 138.047 125.6 123 + 139.0045 37.5 36 + 139.0805 22.2 21 + 144.0611 1016.1 999 + 168.0558 176.8 173 + 168.1355 13 12 + 175.1795 2 1 + 186.0758 197.3 194 + 197.1752 8 7 + 202.081 55.3 54 + 214.9126 21.2 20 + 222.9599 22.2 21 + 230.1315 12.2 12 + 306.882 16.1 15 + 334.8662 19 18 + 340.0396 39.5 38 + 350.1003 17.2 16 + 353.8658 6 5 + 363.0986 11 10 + 403.0091 13 12 + 451.0349 10 9 + 454.9847 3 2 + 464.1263 13 12 + 503.9825 10.8 10 + 520.9861 18.1 17 + 521.0463 6.1 6 + 531.0278 14 13 + 550.9449 11.6 11 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103203_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103203_EF88.txt new file mode 100644 index 00000000000..23f32c487b1 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103203_EF88.txt @@ -0,0 +1,58 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103203_EF88 +RECORD_TITLE: PUTRESCINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1032 +CH$NAME: PUTRESCINE +CH$NAME: 1,4-Diaminobutane +CH$NAME: butane-1,4-diamine +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C4H12N2 +CH$EXACT_MASS: 88.10005 +CH$SMILES: NCCCCN +CH$IUPAC: InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 +CH$LINK: CAS 333-93-7 +CH$LINK: CHEBI 17148 +CH$LINK: KEGG C02896 +CH$LINK: PUBCHEM CID:1045 +CH$LINK: INCHIKEY KIDHWZJUCRJVML-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13837702 +CH$LINK: COMPTOX DTXSID4041107 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-995 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.217 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 202.1807 +MS$FOCUSED_ION: PRECURSOR_M/Z 89.1073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 177885 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00di-9000000000-b8ac215e3fc4525995d2 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 53.0382 C4H5+ 1 53.0386 -6.73 + 55.0536 C4H7+ 1 55.0542 -10.71 + 72.0809 C4H10N+ 1 72.0808 1.73 + 74.0831 C3H10N2+ 1 74.0838 -10.16 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 53.0382 177 7 + 55.0536 951.8 40 + 72.0809 23608.8 999 + 74.0831 48 2 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103204_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103204_F638.txt new file mode 100644 index 00000000000..72304e40a6d --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103204_F638.txt @@ -0,0 +1,56 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103204_F638 +RECORD_TITLE: PUTRESCINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1032 +CH$NAME: PUTRESCINE +CH$NAME: 1,4-Diaminobutane +CH$NAME: butane-1,4-diamine +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C4H12N2 +CH$EXACT_MASS: 88.10005 +CH$SMILES: NCCCCN +CH$IUPAC: InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2 +CH$LINK: CAS 333-93-7 +CH$LINK: CHEBI 17148 +CH$LINK: KEGG C02896 +CH$LINK: PUBCHEM CID:1045 +CH$LINK: INCHIKEY KIDHWZJUCRJVML-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 13837702 +CH$LINK: COMPTOX DTXSID4041107 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-997 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 202.1805 +MS$FOCUSED_ION: PRECURSOR_M/Z 89.1073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 478794 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00di-9000000000-2ba4f7ec434db256e474 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 55.0552 C4H7+ 1 55.0542 18.56 + 72.081 C4H10N+ 1 72.0808 3.39 + 89.1066 C4H13N2+ 1 89.1073 -8.44 +PK$NUM_PEAK: 3 +PK$PEAK: m/z int. rel.int. + 55.0552 773 11 + 72.081 66691.8 999 + 89.1066 1010.4 15 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103301_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103301_EF88.txt new file mode 100644 index 00000000000..22737add591 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103301_EF88.txt @@ -0,0 +1,123 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103301_EF88 +RECORD_TITLE: URIDINEDIPHOSPHATENACETYLGLUCOSAMINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1033 +CH$NAME: URIDINEDIPHOSPHATENACETYLGLUCOSAMINE +CH$NAME: Uridine-diphosphate-N-acetylglucosamine +CH$NAME: [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C17H27N3O17P2 +CH$EXACT_MASS: 607.0816 +CH$SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O +CH$IUPAC: InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 +CH$LINK: CAS 528-04-1 +CH$LINK: CHEBI 16264 +CH$LINK: KEGG C00043 +CH$LINK: PUBCHEM CID:445675 +CH$LINK: INCHIKEY LFTYTUAZOPRMMI-CFRASDGPSA-N +CH$LINK: CHEMSPIDER 393240 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 44-999 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.319 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 608.0888 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 30175 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udr-1960000000-6d108c148f59b4848cff +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 59.0464 CH5N3+ 1 59.0478 -24.21 + 96.0449 CH9N2OP+ 2 96.0447 1.63 + 97.0646 C6H9O+ 3 97.0648 -1.52 + 98.0149 C8H2+ 4 98.0151 -1.97 + 98.0576 C2H10O4+ 3 98.0574 2.59 + 107.2096 C3H27N2O+ 1 107.2118 -20.74 + 126.0511 CH8N3O4+ 2 126.0509 1.04 + 136.033 C3H10N2P2+ 4 136.0314 12.1 + 136.0974 CH17N2O3P+ 5 136.0971 2.04 + 138.0546 C7H8NO2+ 5 138.055 -2.66 + 139.9931 H2N3O6+ 5 139.9938 -5.2 + 144.0604 CH10N3O5+ 5 144.0615 -7.48 + 168.0608 C3H10N3O5+ 7 168.0615 -3.88 + 168.1075 C2H18NO7+ 6 168.1078 -1.7 + 186.0697 H14N2O9+ 11 186.0694 1.94 + 204.084 C5H16O8+ 12 204.084 -0.03 + 210.0524 C10H10O5+ 12 210.0523 0.48 + 232.2182 C17H28+ 2 232.2186 -1.7 + 233.0555 C11H9N2O4+ 17 233.0557 -0.84 + 278.9185 C2H3NO11P2+ 5 278.9176 3.18 + 282.1551 C7H27N2O7P+ 16 282.155 0.06 + 329.1482 C3H27N3O14+ 16 329.1488 -1.65 + 342.183 C12H28N3O8+ 4 342.1871 -11.95 + 404.9993 C15H8N3O9P+ 26 404.9993 -0.02 + 418.8873 C11HO14P2+ 5 418.8836 8.9 + 440.9074 C17HNO10P2+ 13 440.907 0.87 + 442.0459 C13H16NO16+ 21 442.0464 -1.03 + 476.9734 C14H11N2O13P2+ 12 476.9731 0.67 + 495.0473 C16H17NO17+ 13 495.0491 -3.62 + 504.8866 C17HNO14P2+ 6 504.8867 -0.16 + 518.9161 C17H3N3O13P2+ 4 518.9136 4.92 + 521.0094 C14H19O17P2+ 8 521.0092 0.43 + 535.0571 C17H17N3O17+ 6 535.0552 3.46 + 544.0733 C16H24N3O14P2+ 7 544.0728 0.94 + 567.0719 C16H27NO17P2+ 2 567.0749 -5.28 + 574.9321 C17H9N2O17P2+ 2 574.9371 -8.63 + 598.0187 C17H18N3O17P2+ 1 598.0106 13.5 +PK$NUM_PEAK: 37 +PK$PEAK: m/z int. rel.int. + 59.0464 62.4 49 + 96.0449 63.3 50 + 97.0646 28 22 + 98.0149 9 7 + 98.0576 135 107 + 107.2096 20 15 + 126.0511 130.3 103 + 136.033 85.3 67 + 136.0974 5 4 + 138.0546 949.3 756 + 139.9931 22.4 17 + 144.0604 247.2 196 + 168.0608 194.4 154 + 168.1075 30.2 24 + 186.0697 232.7 185 + 204.084 1254.1 999 + 210.0524 10 7 + 232.2182 37.7 30 + 233.0555 26.7 21 + 278.9185 11 8 + 282.1551 20.6 16 + 329.1482 48.4 38 + 342.183 8.4 6 + 404.9993 26.4 20 + 418.8873 9 7 + 440.9074 11.5 9 + 442.0459 9 7 + 476.9734 12.7 10 + 495.0473 37.1 29 + 504.8866 6 4 + 518.9161 13 10 + 521.0094 10.2 8 + 535.0571 8 6 + 544.0733 6 4 + 567.0719 5.1 4 + 574.9321 48.2 38 + 598.0187 24.2 19 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103301_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103301_FB57.txt new file mode 100644 index 00000000000..d2ce4ae5964 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103301_FB57.txt @@ -0,0 +1,145 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103301_FB57 +RECORD_TITLE: URIDINEDIPHOSPHATENACETYLGLUCOSAMINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1033 +CH$NAME: URIDINEDIPHOSPHATENACETYLGLUCOSAMINE +CH$NAME: Uridine-diphosphate-N-acetylglucosamine +CH$NAME: [(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C17H27N3O17P2 +CH$EXACT_MASS: 607.0816 +CH$SMILES: CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O +CH$IUPAC: InChI=1S/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11-,12-,13-,14-,15-,16-/m1/s1 +CH$LINK: CAS 528-04-1 +CH$LINK: CHEBI 16264 +CH$LINK: KEGG C00043 +CH$LINK: PUBCHEM CID:445675 +CH$LINK: INCHIKEY LFTYTUAZOPRMMI-CFRASDGPSA-N +CH$LINK: CHEMSPIDER 393240 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-990 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.353 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 608.0888 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 26530 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-3900000000-d3b9f029728b7fc87ebb +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 67.0507 H7N2O2+ 1 67.0502 7.54 + 69.0313 C2H3N3+ 1 69.0321 -12.36 + 70.062 CH10O3+ 1 70.0624 -6.13 + 70.134 CH16N3+ 2 70.1339 1.96 + 84.0076 C3H2NO2+ 1 84.008 -5.3 + 84.0425 CH8O4+ 2 84.0417 9.48 + 94.9913 C4H2NP+ 3 94.9919 -6.69 + 96.0416 C2H8O4+ 2 96.0417 -0.73 + 97.031 C2H11P2+ 2 97.0331 -20.93 + 98.0591 C5H8NO+ 3 98.06 -9.16 + 101.0293 CH11OP2+ 1 101.028 13.28 + 126.0602 C3H14NP2+ 2 126.0596 5.01 + 127.1945 C2H28N2OP+ 2 127.1934 8.89 + 133.0934 C2H15NO5+ 2 133.0945 -8.37 + 138.05 C2H8N3O4+ 5 138.0509 -6.69 + 140.2059 C3H28N2O3+ 1 140.2094 -24.92 + 144.0591 C2H14N2OP2+ 5 144.0576 10.21 + 149.2048 C4H28N3P+ 2 149.2015 21.56 + 161.9924 CH7O7P+ 6 161.9924 0.27 + 168.075 H15N3O5P+ 8 168.0744 3.5 + 175.1479 C13H19+ 8 175.1481 -1.24 + 180.2102 C10H28O2+ 2 180.2084 9.94 + 182.0324 C7H6N2O4+ 12 182.0322 0.82 + 186.0657 CH18NO5P2+ 10 186.0655 0.96 + 188.0552 C7H10NO5+ 10 188.0553 -0.9 + 190.1529 CH25N3O5P+ 9 190.1526 1.4 + 204.078 C12H12O3+ 14 204.0781 -0.29 + 216.209 C13H28O2+ 3 216.2084 2.78 + 217.9941 C2H7N2O8P+ 14 217.9935 3.13 + 239.1347 C2H26NO9P+ 14 239.134 3.09 + 247.1659 C7H26N3O4P+ 12 247.1655 1.48 + 264.067 C4H14N3O10+ 21 264.0674 -1.33 + 302.8797 HO15P2+ 2 302.8785 3.99 + 330.0753 C5H18N2O14+ 27 330.0753 0 + 336.1879 C14H28N2O7+ 3 336.1891 -3.71 + 362.0449 C15H14N3O4P2+ 27 362.0454 -1.51 + 362.1337 C12H27O10P+ 19 362.1336 0.12 + 384.0236 C15H13O10P+ 27 384.0241 -1.2 + 415.9493 C13H4O16+ 20 415.9494 -0.27 + 417.1177 C17H24NO9P+ 20 417.1183 -1.54 + 427.8856 C12NO13P2+ 5 427.8839 3.88 + 430.0777 C12H22N3O10P2+ 22 430.0775 0.51 + 493.9876 C17H9N3O13P+ 11 493.9868 1.63 + 496.9545 C17H9NO13P2+ 10 496.9544 0.37 + 503.9691 C11H12N3O16P2+ 9 503.9687 0.7 + 504.0517 C11H24NO17P2+ 12 504.0514 0.62 + 547.0741 C16H25N2O15P2+ 6 547.0725 2.99 + 604.0606 C17H24N3O17P2+ 1 604.0575 5 +PK$NUM_PEAK: 48 +PK$PEAK: m/z int. rel.int. + 67.0507 44.8 51 + 69.0313 71.1 82 + 70.062 237.3 274 + 70.134 32.1 37 + 84.0076 15.2 17 + 84.0425 8 9 + 94.9913 5 5 + 96.0416 199.4 231 + 97.031 36.9 42 + 98.0591 51.4 59 + 101.0293 8.4 9 + 126.0602 82.2 95 + 127.1945 8.6 9 + 133.0934 63.9 74 + 138.05 862.2 999 + 140.2059 12.6 14 + 144.0591 363.1 420 + 149.2048 46.3 53 + 161.9924 14.1 16 + 168.075 48.1 55 + 175.1479 57.6 66 + 180.2102 5 5 + 182.0324 11.7 13 + 186.0657 230.7 267 + 188.0552 4 4 + 190.1529 15.2 17 + 204.078 99.2 114 + 216.209 8.1 9 + 217.9941 23.1 26 + 239.1347 14.7 16 + 247.1659 6.1 7 + 264.067 11.1 12 + 302.8797 20.3 23 + 330.0753 7.3 8 + 336.1879 10 11 + 362.0449 25.2 29 + 362.1337 5.4 6 + 384.0236 19 22 + 415.9493 6.1 7 + 417.1177 8.4 9 + 427.8856 6 6 + 430.0777 9.1 10 + 493.9876 44.1 51 + 496.9545 19.6 22 + 503.9691 16 18 + 504.0517 3.4 3 + 547.0741 7.4 8 + 604.0606 7.1 8 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103302_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103302_F638.txt new file mode 100644 index 00000000000..aab180ce6d6 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103302_F638.txt @@ -0,0 +1,85 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103302_F638 +RECORD_TITLE: TRYPTAMINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.10 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1033 +CH$NAME: TRYPTAMINE +CH$NAME: 2-(1H-indol-3-yl)ethanamine +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H12N2 +CH$EXACT_MASS: 160.1000 +CH$SMILES: NCCC1=CNC2=CC=CC=C12 +CH$IUPAC: InChI=1S/C10H12N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5-6,11H2 +CH$LINK: CAS 61-54-1 +CH$LINK: CHEBI 16765 +CH$LINK: KEGG C00398 +CH$LINK: PUBCHEM CID:1150 +CH$LINK: INCHIKEY APJYDQYYACXCRM-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1118 +CH$LINK: COMPTOX DTXSID2075340 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-999 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.217 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 144.0825 +MS$FOCUSED_ION: PRECURSOR_M/Z 161.1073 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 3257833 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-0900000000-ae4b42eb93d7c02a414a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0398 C5H5+ 1 65.0386 19.08 + 67.0421 C4H5N+ 1 67.0417 6.51 + 77.0395 C6H5+ 1 77.0386 11.45 + 89.0391 C7H5+ 1 89.0386 5.63 + 90.0483 C7H6+ 1 90.0464 20.65 + 91.0561 C7H7+ 1 91.0542 20.47 + 103.0553 C8H7+ 1 103.0542 10.74 + 115.0549 C9H7+ 1 115.0542 5.85 + 117.0701 C9H9+ 1 117.0699 2.06 + 118.0656 C8H8N+ 1 118.0651 3.76 + 127.0554 C10H7+ 1 127.0542 8.99 + 129.0586 C9H7N+ 1 129.0573 10.3 + 132.0803 C9H10N+ 1 132.0808 -3.88 + 142.067 C10H8N+ 1 142.0651 13.32 + 143.0745 C10H9N+ 1 143.073 10.61 + 144.0822 C10H10N+ 1 144.0808 9.67 + 145.0865 C10H11N+ 1 145.0886 -14.66 + 161.1085 C10H13N2+ 1 161.1073 7.51 +PK$NUM_PEAK: 18 +PK$PEAK: m/z int. rel.int. + 65.0398 473.4 1 + 67.0421 445 1 + 77.0395 1648.6 5 + 89.0391 781.3 2 + 90.0483 471.6 1 + 91.0561 4507.4 13 + 103.0553 1624.1 4 + 115.0549 10110.2 30 + 117.0701 28786.7 87 + 118.0656 1646.2 5 + 127.0554 14590.5 44 + 129.0586 848.4 2 + 132.0803 1550.9 4 + 142.067 1194.8 3 + 143.0745 21059 64 + 144.0822 328005.4 999 + 145.0865 1779.9 5 + 161.1085 1144.9 3 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103401_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103401_EF88.txt new file mode 100644 index 00000000000..9d82a952290 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103401_EF88.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103401_EF88 +RECORD_TITLE: PYRIDOXAL; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1034 +CH$NAME: PYRIDOXAL +CH$NAME: 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C8H9NO3 +CH$EXACT_MASS: 167.05824 +CH$SMILES: CC1=NC=C(CO)C(C=O)=C1O +CH$IUPAC: InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 +CH$LINK: CAS 65-22-5 +CH$LINK: CHEBI 17310 +CH$LINK: KEGG C00250 +CH$LINK: PUBCHEM CID:1050 +CH$LINK: INCHIKEY RADKZDMFGJYCBB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1021 +CH$LINK: COMPTOX DTXSID4046020 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-992 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.255 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 150.0569 +MS$FOCUSED_ION: PRECURSOR_M/Z 168.0655 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6029486 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udl-9800000000-b29359c8109d413a0613 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0393 C3H5+ 1 41.0386 17.48 + 42.0344 C2H4N+ 1 42.0338 13.06 + 51.0234 C4H3+ 1 51.0229 9.22 + 52.0299 C4H4+ 1 52.0308 -16.55 + 53.0392 C4H5+ 1 53.0386 10.92 + 56.0507 C3H6N+ 1 56.0495 21.58 + 65.0392 C5H5+ 1 65.0386 10.31 + 67.0549 C5H7+ 1 67.0542 9.85 + 77.0391 C6H5+ 1 77.0386 7.06 + 78.0346 C5H4N+ 1 78.0338 10.18 + 79.0545 C6H7+ 1 79.0542 3.82 + 80.0501 C5H6N+ 1 80.0495 7.91 + 81.0341 C5H5O+ 1 81.0335 7.02 + 92.05 C6H6N+ 1 92.0495 5.57 + 93.0575 C6H7N+ 1 93.0573 2.01 + 94.0656 C6H8N+ 1 94.0651 4.68 + 104.0494 C7H6N+ 2 104.0495 -0.79 + 106.0651 C7H8N+ 2 106.0651 -0.62 + 108.0448 C6H6NO+ 1 108.0444 3.89 + 122.0598 C7H8NO+ 1 122.06 -1.71 + 134.0585 C8H8NO+ 1 134.06 -11.54 + 148.0392 C8H6NO2+ 1 148.0393 -0.51 + 150.055 C8H8NO2+ 1 150.055 0.3 + 168.0635 C8H10NO3+ 1 168.0655 -12.16 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 41.0393 20076.8 79 + 42.0344 3782.4 15 + 51.0234 1020.9 4 + 52.0299 322.7 1 + 53.0392 38464.8 153 + 56.0507 343.4 1 + 65.0392 22072.3 87 + 67.0549 109294.6 435 + 77.0391 19129.8 76 + 78.0346 4060.7 16 + 79.0545 12466.6 49 + 80.0501 685.8 2 + 81.0341 2522.2 10 + 92.05 2146.6 8 + 93.0575 9800.1 39 + 94.0656 187471.6 746 + 104.0494 739.5 2 + 106.0651 39472.3 157 + 108.0448 655.9 2 + 122.0598 87948.6 350 + 134.0585 363 1 + 148.0392 5587.8 22 + 150.055 250764.8 999 + 168.0635 580.4 2 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103401_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103401_F638.txt new file mode 100644 index 00000000000..86d4922fa0b --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103401_F638.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103401_F638 +RECORD_TITLE: TRYPTOPHAN; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.10 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1034 +CH$NAME: TRYPTOPHAN +CH$NAME: D-Tryptophan +CH$NAME: (2R)-2-amino-3-(1H-indol-3-yl)propanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C11H12N2O2 +CH$EXACT_MASS: 204.0899 +CH$SMILES: N[C@H](CC1=CNC2=CC=CC=C12)C(O)=O +CH$IUPAC: InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m1/s1 +CH$LINK: CAS 73-22-3 +CH$LINK: CHEBI 57719 +CH$LINK: KEGG C00525 +CH$LINK: PUBCHEM CID:9060 +CH$LINK: INCHIKEY QIVBCDIJIAJPQS-SECBINFHSA-N +CH$LINK: CHEMSPIDER 8707 +CH$LINK: COMPTOX DTXSID0046989 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-998 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 205.0972 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 916907 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000j-0900000000-8845902711e44f07d9e6 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 63.0201 H3N2O2+ 1 63.0189 19.27 + 65.0371 C5H5+ 1 65.0386 -22.55 + 74.023 C2H4NO2+ 1 74.0237 -9.36 + 77.0363 CH5N2O2+ 1 77.0346 22.62 + 78.0405 CH6N2O2+ 1 78.0424 -24.03 + 89.0373 C7H5+ 1 89.0386 -14.89 + 90.0475 C7H6+ 1 90.0464 12.55 + 91.0532 C7H7+ 1 91.0542 -11.52 + 103.0538 C8H7+ 1 103.0542 -4.22 + 115.0535 C9H7+ 1 115.0542 -6.25 + 116.0623 C9H8+ 1 116.0621 1.96 + 117.064 C4H9N2O2+ 1 117.0659 -16.01 + 118.0642 C8H8N+ 1 118.0651 -7.43 + 127.0525 C10H7+ 2 127.0542 -13.86 + 128.0506 C9H6N+ 1 128.0495 8.82 + 130.0658 C9H8N+ 1 130.0651 5.43 + 132.0802 C9H10N+ 1 132.0808 -4.55 + 142.0639 C10H8N+ 1 142.0651 -8.64 + 143.0721 C10H9N+ 1 143.073 -5.84 + 144.0803 C10H10N+ 1 144.0808 -3.58 + 146.0589 C9H8NO+ 1 146.06 -7.64 + 159.0901 C10H11N2+ 1 159.0917 -9.79 + 160.073 C10H10NO+ 1 160.0757 -16.58 + 170.0609 C11H8NO+ 1 170.06 5.06 + 188.0697 C11H10NO2+ 1 188.0706 -5.07 + 205.0935 C11H13N2O2+ 1 205.0972 -17.73 +PK$NUM_PEAK: 26 +PK$PEAK: m/z int. rel.int. + 63.0201 120.4 2 + 65.0371 69.3 1 + 74.023 428.9 9 + 77.0363 129.1 2 + 78.0405 49.5 1 + 89.0373 226.6 4 + 90.0475 109.4 2 + 91.0532 861.9 18 + 103.0538 69.2 1 + 115.0535 812.3 17 + 116.0623 132.4 2 + 117.064 1252.9 26 + 118.0642 11405.3 245 + 127.0525 291.7 6 + 128.0506 76.5 1 + 130.0658 904.1 19 + 132.0802 3577 76 + 142.0639 1434.9 30 + 143.0721 1862.5 40 + 144.0803 7966 171 + 146.0589 39731.4 855 + 159.0901 4206.2 90 + 160.073 437.2 9 + 170.0609 3277.8 70 + 188.0697 46411.5 999 + 205.0935 1429.1 30 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103401_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103401_FB57.txt new file mode 100644 index 00000000000..2063fdb0f7f --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103401_FB57.txt @@ -0,0 +1,115 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103401_FB57 +RECORD_TITLE: PYRIDOXAL; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1034 +CH$NAME: PYRIDOXAL +CH$NAME: 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C8H9NO3 +CH$EXACT_MASS: 167.05824 +CH$SMILES: CC1=NC=C(CO)C(C=O)=C1O +CH$IUPAC: InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 +CH$LINK: CAS 65-22-5 +CH$LINK: CHEBI 17310 +CH$LINK: KEGG C00250 +CH$LINK: PUBCHEM CID:1050 +CH$LINK: INCHIKEY RADKZDMFGJYCBB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1021 +CH$LINK: COMPTOX DTXSID4046020 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-992 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.253 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 150.057 +MS$FOCUSED_ION: PRECURSOR_M/Z 168.0655 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2819009 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00kf-9000000000-145926a9a0e27e0d397e +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0392 C3H5+ 1 41.0386 15.25 + 42.0346 C2H4N+ 1 42.0338 17.68 + 43.0184 C2H3O+ 1 43.0178 12.22 + 50.0144 C4H2+ 1 50.0151 -14.36 + 51.0233 C4H3+ 1 51.0229 8.01 + 53.0389 C4H5+ 1 53.0386 5.76 + 55.0176 C3H3O+ 1 55.0178 -4.71 + 55.0543 C4H7+ 1 55.0542 0.98 + 56.0491 C3H6N+ 1 56.0495 -6.9 + 63.0222 C5H3+ 1 63.0229 -11.87 + 64.0304 C5H4+ 1 64.0308 -5.08 + 65.0386 C5H5+ 1 65.0386 0.34 + 67.0542 C5H7+ 1 67.0542 0.15 + 75.0217 C6H3+ 1 75.0229 -16.77 + 77.0384 C6H5+ 1 77.0386 -2.2 + 78.0338 C5H4N+ 1 78.0338 0.18 + 79.0532 C6H7+ 1 79.0542 -12.85 + 80.0484 C5H6N+ 2 80.0495 -13.65 + 81.0344 C5H5O+ 1 81.0335 11.82 + 82.0625 C2H10O3+ 1 82.0624 0.91 + 92.048 C3H8O3+ 2 92.0468 13.52 + 93.0567 C6H7N+ 2 93.0573 -6.8 + 94.0646 C6H8N+ 2 94.0651 -5.1 + 96.0441 C5H6NO+ 1 96.0444 -2.56 + 104.0457 C4H8O3+ 1 104.0468 -10.66 + 106.0637 C4H10O3+ 2 106.0624 12.1 + 107.0363 C6H5NO+ 1 107.0366 -2.17 + 108.0422 C6H6NO+ 1 108.0444 -20.2 + 110.0573 C6H8NO+ 1 110.06 -24.69 + 120.047 C7H6NO+ 1 120.0444 21.38 + 122.0591 C7H8NO+ 1 122.06 -7.97 + 148.0378 C8H6NO2+ 1 148.0393 -9.9 + 150.0536 C8H8NO2+ 1 150.055 -8.97 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 41.0392 74197.9 999 + 42.0346 7228.5 97 + 43.0184 613.4 8 + 50.0144 313.8 4 + 51.0233 11934.6 160 + 53.0389 51342.1 691 + 55.0176 543.4 7 + 55.0543 223.6 3 + 56.0491 612.2 8 + 63.0222 709.9 9 + 64.0304 201.5 2 + 65.0386 42468.9 571 + 67.0542 66503.7 895 + 75.0217 350.2 4 + 77.0384 32206.3 433 + 78.0338 5710.6 76 + 79.0532 4740.2 63 + 80.0484 829.4 11 + 81.0344 1407.6 18 + 82.0625 337.3 4 + 92.048 3110.9 41 + 93.0567 14544.9 195 + 94.0646 49054 660 + 96.0441 165.3 2 + 104.0457 259.8 3 + 106.0637 2590.1 34 + 107.0363 159.5 2 + 108.0422 670.8 9 + 110.0573 157.2 2 + 120.047 652.4 8 + 122.0591 7266.7 97 + 148.0378 989 13 + 150.0536 1614.6 21 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103402_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103402_F638.txt new file mode 100644 index 00000000000..632ae25c048 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103402_F638.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103402_F638 +RECORD_TITLE: PYRIDOXAL; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1034 +CH$NAME: PYRIDOXAL +CH$NAME: 3-hydroxy-5-(hydroxymethyl)-2-methylpyridine-4-carbaldehyde +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C8H9NO3 +CH$EXACT_MASS: 167.05824 +CH$SMILES: CC1=NC=C(CO)C(C=O)=C1O +CH$IUPAC: InChI=1S/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3 +CH$LINK: CAS 65-22-5 +CH$LINK: CHEBI 17310 +CH$LINK: KEGG C00250 +CH$LINK: PUBCHEM CID:1050 +CH$LINK: INCHIKEY RADKZDMFGJYCBB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1021 +CH$LINK: COMPTOX DTXSID4046020 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-997 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.214 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 150.0569 +MS$FOCUSED_ION: PRECURSOR_M/Z 168.0655 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 7537328 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udi-2900000000-f1dc7d264935efa23937 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0391 C3H5+ 1 41.0386 13.66 + 42.0338 C2H4N+ 1 42.0338 -1.56 + 53.0384 C4H5+ 1 53.0386 -2.49 + 65.0383 C5H5+ 1 65.0386 -4.01 + 67.0539 C5H7+ 1 67.0542 -5.16 + 77.0377 C6H5+ 1 77.0386 -11.5 + 78.0346 C5H4N+ 1 78.0338 9.75 + 79.0534 C6H7+ 1 79.0542 -10.25 + 81.0341 C5H5O+ 1 81.0335 7.28 + 93.056 C6H7N+ 2 93.0573 -14.04 + 94.0643 C6H8N+ 2 94.0651 -9.22 + 106.0636 C4H10O3+ 2 106.0624 10.69 + 122.0586 C7H8NO+ 1 122.06 -11.82 + 148.0368 C8H6NO2+ 1 148.0393 -16.59 + 150.0529 C8H8NO2+ 1 150.055 -13.45 + 168.0631 C8H10NO3+ 1 168.0655 -14.36 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 41.0391 3242 5 + 42.0338 984.3 1 + 53.0384 11771 19 + 65.0383 6219.5 10 + 67.0539 44241.7 72 + 77.0377 7647.4 12 + 78.0346 1278.8 2 + 79.0534 5786 9 + 81.0341 1161 1 + 93.056 2219 3 + 94.0643 117254.2 191 + 106.0636 34801.7 56 + 122.0586 83231.4 135 + 148.0368 3824.2 6 + 150.0529 613203.4 999 + 168.0631 26690.5 43 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103501_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103501_EF88.txt new file mode 100644 index 00000000000..e79b673ee3a --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103501_EF88.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103501_EF88 +RECORD_TITLE: TYRAMINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.10 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1035 +CH$NAME: TYRAMINE +CH$NAME: 4-(2-aminoethyl)phenol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C8H11NO +CH$EXACT_MASS: 137.0841 +CH$SMILES: NCCC1=CC=C(O)C=C1 +CH$IUPAC: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +CH$LINK: CAS 51-67-2 +CH$LINK: CHEBI 15760 +CH$LINK: KEGG C00483 +CH$LINK: PUBCHEM CID:5610 +CH$LINK: INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5408 +CH$LINK: COMPTOX DTXSID2043874 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-995 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.285 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0652 +MS$FOCUSED_ION: PRECURSOR_M/Z 138.0913 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1757530 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-004l-9400000000-679c39fb3f4a257cd5b9 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0383 C3H5+ 1 41.0386 -7.31 + 51.0228 C4H3+ 1 51.0229 -2.48 + 53.0378 C4H5+ 1 53.0386 -15.3 + 55.0185 C3H3O+ 1 55.0178 11.64 + 65.0379 C5H5+ 1 65.0386 -10.91 + 66.0469 C5H6+ 1 66.0464 7.14 + 77.0377 C6H5+ 1 77.0386 -10.73 + 78.0453 C6H6+ 1 78.0464 -13.68 + 91.0526 C7H7+ 1 91.0542 -17.56 + 93.068 C7H9+ 1 93.0699 -20.6 + 94.0404 C6H6O+ 1 94.0413 -9.5 + 95.0474 C6H7O+ 1 95.0491 -17.91 + 102.0442 C8H6+ 1 102.0464 -21.54 + 103.0526 C8H7+ 1 103.0542 -15.37 + 119.0474 C8H7O+ 1 119.0491 -14.88 + 121.0625 C8H9O+ 1 121.0648 -18.7 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 41.0383 587.9 6 + 51.0228 8297.9 88 + 53.0378 863.9 9 + 55.0185 1632.2 17 + 65.0379 4415.6 47 + 66.0469 342.5 3 + 77.0377 93719.6 999 + 78.0453 1317.7 14 + 91.0526 34397.2 366 + 93.068 21689.5 231 + 94.0404 2190.9 23 + 95.0474 346.4 3 + 102.0442 1731.2 18 + 103.0526 37130.9 395 + 119.0474 324.6 3 + 121.0625 36880.4 393 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103501_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103501_F638.txt new file mode 100644 index 00000000000..c7f06d7b3da --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103501_F638.txt @@ -0,0 +1,69 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103501_F638 +RECORD_TITLE: TYRAMINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.10 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1035 +CH$NAME: TYRAMINE +CH$NAME: 4-(2-aminoethyl)phenol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C8H11NO +CH$EXACT_MASS: 137.0841 +CH$SMILES: NCCC1=CC=C(O)C=C1 +CH$IUPAC: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +CH$LINK: CAS 51-67-2 +CH$LINK: CHEBI 15760 +CH$LINK: KEGG C00483 +CH$LINK: PUBCHEM CID:5610 +CH$LINK: INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5408 +CH$LINK: COMPTOX DTXSID2043874 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.287 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0653 +MS$FOCUSED_ION: PRECURSOR_M/Z 138.0913 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1901482 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00di-4900000000-b701a55e45e2faf75632 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 51.0219 C4H3+ 1 51.0229 -20.69 + 65.037 C5H5+ 1 65.0386 -23.82 + 77.0377 C6H5+ 1 77.0386 -11.77 + 79.0542 C6H7+ 1 79.0542 -0.58 + 81.0328 C5H5O+ 1 81.0335 -8.99 + 91.0522 C7H7+ 1 91.0542 -21.93 + 93.0681 C7H9+ 1 93.0699 -18.92 + 103.0521 C8H7+ 1 103.0542 -20.93 + 121.062 C8H9O+ 1 121.0648 -22.86 + 122.098 C8H12N+ 1 122.0964 13.25 +PK$NUM_PEAK: 10 +PK$PEAK: m/z int. rel.int. + 51.0219 1331.3 9 + 65.037 1231.6 8 + 77.0377 30929.3 211 + 79.0542 358.7 2 + 81.0328 154.4 1 + 91.0522 23947.2 163 + 93.0681 23667.1 161 + 103.0521 26434.2 180 + 121.062 146277.5 999 + 122.098 254.6 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103502_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103502_FB57.txt new file mode 100644 index 00000000000..fe57354c5b8 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103502_FB57.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103502_FB57 +RECORD_TITLE: TYRAMINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1035 +CH$NAME: TYRAMINE +CH$NAME: 4-(2-aminoethyl)phenol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C8H11NO +CH$EXACT_MASS: 137.0841 +CH$SMILES: NCCC1=CC=C(O)C=C1 +CH$IUPAC: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2 +CH$LINK: CAS 51-67-2 +CH$LINK: CHEBI 15760 +CH$LINK: KEGG C00483 +CH$LINK: PUBCHEM CID:5610 +CH$LINK: INCHIKEY DZGWFCGJZKJUFP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5408 +CH$LINK: COMPTOX DTXSID2043874 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-998 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.253 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0657 +MS$FOCUSED_ION: PRECURSOR_M/Z 138.0913 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1149405 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0fb9-9000000000-0b71362f842dda0cb426 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0314 C3H4+ 1 40.0308 15.92 + 41.0388 C3H5+ 1 41.0386 6.62 + 43.0186 C2H3O+ 1 43.0178 16.7 + 50.0145 C4H2+ 1 50.0151 -11.09 + 51.0232 C4H3+ 1 51.0229 4.48 + 52.0295 C4H4+ 1 52.0308 -24.67 + 53.0378 C4H5+ 1 53.0386 -15.52 + 55.0175 C3H3O+ 1 55.0178 -6.92 + 63.0227 C5H3+ 1 63.0229 -2.94 + 65.0383 C5H5+ 1 65.0386 -3.53 + 66.0457 C5H6+ 1 66.0464 -11.31 + 74.0144 C6H2+ 1 74.0151 -9.77 + 76.0296 C6H4+ 1 76.0308 -15.13 + 77.038 C6H5+ 1 77.0386 -7.04 + 78.0451 C6H6+ 1 78.0464 -16.8 + 91.0535 C7H7+ 1 91.0542 -8.5 + 94.0413 C6H6O+ 1 94.0413 -0.24 + 102.0448 C8H6+ 1 102.0464 -15.83 + 103.0522 C8H7+ 1 103.0542 -19.2 + 121.0624 C8H9O+ 1 121.0648 -19.88 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 40.0314 408.5 6 + 41.0388 2520.9 39 + 43.0186 801.7 12 + 50.0145 1673.3 25 + 51.0232 52605.7 816 + 52.0295 835.3 12 + 53.0378 1017.1 15 + 55.0175 1054.1 16 + 63.0227 1043.1 16 + 65.0383 14199.5 220 + 66.0457 1907.4 29 + 74.0144 585.2 9 + 76.0296 594.3 9 + 77.038 64373.1 999 + 78.0451 2057.3 31 + 91.0535 10400.9 161 + 94.0413 3059.1 47 + 102.0448 1093.1 16 + 103.0522 2350.3 36 + 121.0624 109.9 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103601_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103601_EF88.txt new file mode 100644 index 00000000000..04a6826eaa0 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103601_EF88.txt @@ -0,0 +1,87 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103601_EF88 +RECORD_TITLE: URIDINEMONOPHOSPHATE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1036 +CH$NAME: URIDINEMONOPHOSPHATE +CH$NAME: Uridine-5`-monophosphate +CH$NAME: [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C9H13N2O9P +CH$EXACT_MASS: 324.0359 +CH$SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=O)NC1=O +CH$IUPAC: InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 +CH$LINK: CAS 58-97-9 +CH$LINK: CHEBI 16695 +CH$LINK: KEGG C00105 +CH$LINK: PUBCHEM CID:6030 +CH$LINK: INCHIKEY DJJCXFVJDGTHFX-XVFCMESISA-N +CH$LINK: CHEMSPIDER 5808 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-983 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.288 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.0431 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 82863 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0002-9000000000-c47c437b0e1f1fc2483d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0387 C3H5+ 1 41.0386 1.88 + 43.0173 C2H3O+ 1 43.0178 -12.74 + 43.054 C3H7+ 1 43.0542 -5.79 + 69.0346 H8NOP+ 2 69.0338 11.51 + 70.0244 H6O4+ 1 70.0261 -23.14 + 82.0758 C6H10+ 1 82.0777 -23.11 + 91.0562 C3H10NP+ 2 91.0545 18.63 + 92.9942 HN2O4+ 1 92.9931 12.3 + 97.0287 CH8NO2P+ 2 97.0287 0.16 + 112.0396 CH9N2O2P+ 2 112.0396 0.01 + 113.034 C4H5N2O2+ 3 113.0346 -4.58 + 130.0272 CH9NO4P+ 4 130.0264 6.54 + 166.0551 CH12NO8+ 3 166.0557 -3.91 + 167.0408 CH11O9+ 4 167.0398 6.16 + 190.9424 H2NO9P+ 1 190.9462 -19.62 + 209.0545 C2H14N2O7P+ 4 209.0533 5.54 + 228.0465 C6H12O9+ 4 228.0476 -4.56 + 240.9476 C3H2N2O9P+ 2 240.9492 -6.62 + 248.0077 C8H9O7P+ 3 248.008 -1.18 +PK$NUM_PEAK: 19 +PK$PEAK: m/z int. rel.int. + 41.0387 799.8 88 + 43.0173 77.2 8 + 43.054 10.4 1 + 69.0346 101.8 11 + 70.0244 108.2 12 + 82.0758 16 1 + 91.0562 55.5 6 + 92.9942 11.6 1 + 97.0287 8985.1 999 + 112.0396 76.7 8 + 113.034 630.8 70 + 130.0272 80.6 8 + 166.0551 25.1 2 + 167.0408 125.1 13 + 190.9424 43.2 4 + 209.0545 27.3 3 + 228.0465 10 1 + 240.9476 60.5 6 + 248.0077 35.1 3 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103601_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103601_FB57.txt new file mode 100644 index 00000000000..e9662d11f2c --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103601_FB57.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103601_FB57 +RECORD_TITLE: URIDINEMONOPHOSPHATE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.23 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1036 +CH$NAME: URIDINEMONOPHOSPHATE +CH$NAME: Uridine-5`-monophosphate +CH$NAME: [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C9H13N2O9P +CH$EXACT_MASS: 324.0359 +CH$SMILES: O[C@H]1[C@@H](O)[C@@H](O[C@@H]1COP(O)(O)=O)N1C=CC(=O)NC1=O +CH$IUPAC: InChI=1S/C9H13N2O9P/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1 +CH$LINK: CAS 58-97-9 +CH$LINK: CHEBI 16695 +CH$LINK: KEGG C00105 +CH$LINK: PUBCHEM CID:6030 +CH$LINK: INCHIKEY DJJCXFVJDGTHFX-XVFCMESISA-N +CH$LINK: CHEMSPIDER 5808 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.321 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 325.0431 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 42549 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0002-9100000000-0392f6b5196922919705 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.9917 NO2+ 1 45.9924 -14.92 + 67.0502 H7N2O2+ 1 67.0502 -0.78 + 69.0337 H8NOP+ 2 69.0338 -1.64 + 70.0864 CH12NO2+ 1 70.0863 2.32 + 80.9732 H2O3P+ 1 80.9736 -5.55 + 97.0287 CH8NO2P+ 2 97.0287 -0.24 + 101.0099 C3H3NO3+ 2 101.0107 -7.92 + 101.0265 C3H6N2P+ 2 101.0263 1.61 + 109.049 C3H9O4+ 1 109.0495 -4.71 + 113.0366 C2H10O3P+ 4 113.0362 3.06 + 167.0493 C8H10NOP+ 3 167.0495 -0.83 + 174.9252 O9P+ 1 174.9274 -12.84 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 45.9917 12.6 6 + 67.0502 31 15 + 69.0337 695.4 358 + 70.0864 12.1 6 + 80.9732 34 17 + 97.0287 1936.5 999 + 101.0099 13.3 6 + 101.0265 9.1 4 + 109.049 39.2 20 + 113.0366 443.4 228 + 167.0493 27.3 14 + 174.9252 22.2 11 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103603_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103603_EF88.txt new file mode 100644 index 00000000000..82d8e22f299 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103603_EF88.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103603_EF88 +RECORD_TITLE: TYROSINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.10 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1036 +CH$NAME: TYROSINE +CH$NAME: (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C9H11NO3 +CH$EXACT_MASS: 181.0739 +CH$SMILES: N[C@@H](CC1=CC=C(O)C=C1)C(O)=O +CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +CH$LINK: CAS 60-18-4 +CH$LINK: CHEBI 58315 +CH$LINK: KEGG C00082 +CH$LINK: PUBCHEM CID:6057 +CH$LINK: INCHIKEY OUYCCCASQSFEME-QMMMGPOBSA-N +CH$LINK: CHEMSPIDER 5833 +CH$LINK: COMPTOX DTXSID1023730 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-974 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.215 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 202.1802 +MS$FOCUSED_ION: PRECURSOR_M/Z 182.0812 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 215620 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-9600000000-4669d795ef357f072ae3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 45.0342 C2H5O+ 1 45.0335 14.85 + 51.0236 C4H3+ 1 51.0229 12.68 + 59.0478 C3H7O+ 1 59.0491 -22.86 + 72.0782 CH12O3+ 1 72.0781 1.39 + 77.0392 C6H5+ 1 77.0386 8.08 + 83.0863 C6H11+ 1 83.0855 9.77 + 91.056 C7H7+ 1 91.0542 19.57 + 92.0689 C3H10NO2+ 1 92.0706 -18.7 + 93.0697 C7H9+ 1 93.0699 -2.08 + 94.0627 C3H10O3+ 1 94.0624 3.13 + 95.0501 C6H7O+ 1 95.0491 9.93 + 107.0491 C7H7O+ 1 107.0491 -0.6 + 108.0796 C7H10N+ 2 108.0808 -10.69 + 109.0656 C7H9O+ 1 109.0648 7.45 + 114.0348 C8H4N+ 1 114.0338 8.44 + 117.0575 C8H7N+ 2 117.0573 1.3 + 119.0497 C8H7O+ 1 119.0491 4.56 + 121.0626 C8H9O+ 1 121.0648 -18.19 + 123.0436 C7H7O2+ 1 123.0441 -4.01 + 124.0503 C7H8O2+ 1 124.0519 -13.13 + 135.0686 C8H9NO+ 1 135.0679 5.07 + 136.0764 C8H10NO+ 1 136.0757 5.44 + 147.0461 C9H7O2+ 1 147.0441 13.85 + 165.0544 C9H9O3+ 1 165.0546 -1.45 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 45.0342 94 8 + 51.0236 20.2 1 + 59.0478 26.3 2 + 72.0782 12.1 1 + 77.0392 2076.1 187 + 83.0863 89.8 8 + 91.056 11055.7 999 + 92.0689 60.2 5 + 93.0697 212.7 19 + 94.0627 304.4 27 + 95.0501 3371.3 304 + 107.0491 747.3 67 + 108.0796 131.8 11 + 109.0656 174 15 + 114.0348 29.2 2 + 117.0575 117.1 10 + 119.0497 3988.3 360 + 121.0626 115 10 + 123.0436 3125.9 282 + 124.0503 15.2 1 + 135.0686 25.3 2 + 136.0764 3394.8 306 + 147.0461 611.2 55 + 165.0544 221.5 20 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103603_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103603_F638.txt new file mode 100644 index 00000000000..55e6292c6b2 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103603_F638.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103603_F638 +RECORD_TITLE: TYROSINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.10 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1036 +CH$NAME: TYROSINE +CH$NAME: (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C9H11NO3 +CH$EXACT_MASS: 181.0739 +CH$SMILES: N[C@@H](CC1=CC=C(O)C=C1)C(O)=O +CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +CH$LINK: CAS 60-18-4 +CH$LINK: CHEBI 58315 +CH$LINK: KEGG C00082 +CH$LINK: PUBCHEM CID:6057 +CH$LINK: INCHIKEY OUYCCCASQSFEME-QMMMGPOBSA-N +CH$LINK: CHEMSPIDER 5833 +CH$LINK: COMPTOX DTXSID1023730 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-990 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.222 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 202.1799 +MS$FOCUSED_ION: PRECURSOR_M/Z 182.0812 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 245855 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00ri-2900000000-b801c2902370eabefa17 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.037 C5H5+ 1 65.0386 -24.84 + 75.0805 C4H11O+ 1 75.0804 1.36 + 77.0404 C6H5+ 1 77.0386 23.31 + 91.0544 C7H7+ 1 91.0542 1.37 + 95.0494 C6H7O+ 1 95.0491 3.12 + 102.089 C5H12NO+ 1 102.0913 -22.46 + 103.0519 C8H7+ 1 103.0542 -22.47 + 107.0484 C7H7O+ 1 107.0491 -6.52 + 109.064 C7H9O+ 1 109.0648 -6.99 + 117.0574 C8H7N+ 2 117.0573 1.06 + 119.0488 C8H7O+ 1 119.0491 -2.62 + 121.0628 C8H9O+ 1 121.0648 -16.63 + 123.0442 C7H7O2+ 1 123.0441 0.96 + 136.075 C8H10NO+ 1 136.0757 -5.33 + 147.0414 C9H7O2+ 1 147.0441 -17.88 + 165.0552 C9H9O3+ 1 165.0546 3.7 + 182.0819 C9H12NO3+ 1 182.0812 3.89 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 65.037 251.4 24 + 75.0805 29.5 2 + 77.0404 459.8 43 + 91.0544 3877.4 370 + 95.0494 2467.1 235 + 102.089 113.2 10 + 103.0519 61.3 5 + 107.0484 802.7 76 + 109.064 300.4 28 + 117.0574 55.5 5 + 119.0488 4190 400 + 121.0628 207 19 + 123.0442 5353.1 511 + 136.075 10447.8 999 + 147.0414 1810.9 173 + 165.0552 2724.3 260 + 182.0819 1091.3 104 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103603_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103603_FB57.txt new file mode 100644 index 00000000000..98d6b6fab95 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103603_FB57.txt @@ -0,0 +1,89 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103603_FB57 +RECORD_TITLE: TYROSINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1036 +CH$NAME: TYROSINE +CH$NAME: (2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C9H11NO3 +CH$EXACT_MASS: 181.0739 +CH$SMILES: N[C@@H](CC1=CC=C(O)C=C1)C(O)=O +CH$IUPAC: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1 +CH$LINK: CAS 60-18-4 +CH$LINK: CHEBI 58315 +CH$LINK: KEGG C00082 +CH$LINK: PUBCHEM CID:6057 +CH$LINK: INCHIKEY OUYCCCASQSFEME-QMMMGPOBSA-N +CH$LINK: CHEMSPIDER 5833 +CH$LINK: COMPTOX DTXSID1023730 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-980 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.220 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 202.1798 +MS$FOCUSED_ION: PRECURSOR_M/Z 182.0812 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 157736 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00mo-9100000000-048af7155181c1a18138 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0346 C2H4N+ 1 42.0338 18.32 + 55.018 C3H3O+ 1 55.0178 3.46 + 63.0802 C3H11O+ 1 63.0804 -3.73 + 65.0395 C5H5+ 1 65.0386 13.6 + 67.0533 C5H7+ 1 67.0542 -13.86 + 75.0226 C6H3+ 1 75.0229 -4.9 + 77.0384 C6H5+ 1 77.0386 -2.73 + 79.0536 C6H7+ 1 79.0542 -8.06 + 90.0459 C7H6+ 1 90.0464 -5.12 + 91.0548 C7H7+ 1 91.0542 6.65 + 94.0423 C6H6O+ 1 94.0413 10.87 + 95.049 C6H7O+ 1 95.0491 -1.9 + 103.0547 C8H7+ 1 103.0542 4.16 + 106.065 C7H8N+ 2 106.0651 -1.35 + 107.0487 C7H7O+ 1 107.0491 -3.84 + 117.0561 C8H7N+ 2 117.0573 -10.62 + 118.0627 C5H10O3+ 2 118.0624 2.55 + 123.041 C7H7O2+ 1 123.0441 -24.74 + 136.0787 C8H10NO+ 1 136.0757 21.75 + 181.0702 C9H11NO3+ 1 181.0733 -17.56 +PK$NUM_PEAK: 20 +PK$PEAK: m/z int. rel.int. + 42.0346 218.1 35 + 55.018 63.1 10 + 63.0802 7.1 1 + 65.0395 3157.3 517 + 67.0533 82 13 + 75.0226 131.3 21 + 77.0384 5268.4 863 + 79.0536 395.8 64 + 90.0459 50 8 + 91.0548 6095.3 999 + 94.0423 168 27 + 95.049 969.4 158 + 103.0547 55.8 9 + 106.065 178.2 29 + 107.0487 1570.5 257 + 117.0561 189.8 31 + 118.0627 422.6 69 + 123.041 90.8 14 + 136.0787 80.6 13 + 181.0702 35 5 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103704_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103704_EF88.txt new file mode 100644 index 00000000000..9c074c811bb --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103704_EF88.txt @@ -0,0 +1,227 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103704_EF88 +RECORD_TITLE: RIBOFLAVIN; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1037 +CH$NAME: RIBOFLAVIN +CH$NAME: 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C17H20N4O6 +CH$EXACT_MASS: 376.13828 +CH$SMILES: CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1 +CH$IUPAC: InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 +CH$LINK: CAS 83-88-5 +CH$LINK: CHEBI 17015 +CH$LINK: KEGG D00050 +CH$LINK: PUBCHEM CID:493570 +CH$LINK: INCHIKEY AUNGANRZJHBGPY-SCRDCRAPSA-N +CH$LINK: CHEMSPIDER 431981 +CH$LINK: COMPTOX DTXSID8021777 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-989 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 922.0098 +MS$FOCUSED_ION: PRECURSOR_M/Z 377.1456 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 202191 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-2293000000-e781c358964709d53fb5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0395 C3H5+ 1 41.0386 23.66 + 43.0183 C2H3O+ 1 43.0178 10.49 + 43.0536 C3H7+ 1 43.0542 -15.65 + 45.0345 C2H5O+ 1 45.0335 23.47 + 51.024 C4H3+ 1 51.0229 21 + 53.0373 C4H5+ 1 53.0386 -23.71 + 61.0285 C2H5O2+ 2 61.0284 2.35 + 61.0861 H13O3+ 1 61.0859 3.1 + 62.0575 H6N4+ 1 62.0587 -19.05 + 71.034 H7O4+ 2 71.0339 1.76 + 73.0279 C3H5O2+ 2 73.0284 -6.89 + 75.0425 CH5N3O+ 2 75.0427 -3.38 + 80.048 C2H8O3+ 2 80.0468 15.14 + 81.0532 H7N3O2+ 2 81.0533 -1.49 + 99.0438 C5H7O2+ 2 99.0441 -2.34 + 103.053 C8H7+ 1 103.0542 -12.31 + 109.0729 C3H11NO3+ 3 109.0733 -3.85 + 117.0567 C8H7N+ 2 117.0573 -5.22 + 126.0567 C6H8NO2+ 2 126.055 13.58 + 130.0677 H10N4O4+ 2 130.0697 -14.9 + 132.0746 CH12N2O5+ 2 132.0741 4.28 + 133.1492 C7H19NO+ 1 133.1461 23.06 + 146.0838 C9H10N2+ 2 146.0838 -0.49 + 155.0458 C6H7N2O3+ 4 155.0451 4.35 + 157.0748 C10H9N2+ 3 157.076 -8.01 + 170.071 C10H8N3+ 3 170.0713 -1.5 + 170.1649 C9H20N3+ 1 170.1652 -1.34 + 172.0877 C12H12O+ 3 172.0883 -3.01 + 173.1057 C8H15NO3+ 4 173.1046 6.1 + 177.0767 C8H9N4O+ 4 177.0771 -2.06 + 183.091 C12H11N2+ 3 183.0917 -3.71 + 186.102 C11H12N3+ 3 186.1026 -3.24 + 187.1122 C13H15O+ 4 187.1117 2.26 + 191.1286 C10H15N4+ 4 191.1291 -2.53 + 197.0997 C5H15N3O5+ 5 197.1006 -4.87 + 198.066 C11H8N3O+ 3 198.0662 -0.84 + 199.0774 C13H11O2+ 3 199.0754 10.52 + 200.082 C11H10N3O+ 3 200.0818 0.74 + 202.9927 C8HN3O4+ 2 202.9962 -17.24 + 203.1139 C7H15N4O3+ 4 203.1139 0.21 + 207.0928 C14H11N2+ 3 207.0917 5.62 + 209.1265 C8H19NO5+ 3 209.1258 3.43 + 211.0863 C13H11N2O+ 3 211.0866 -1.3 + 214.0881 C13H12NO2+ 4 214.0863 8.61 + 218.0985 C16H12N+ 4 218.0964 9.74 + 220.1105 C13H16O3+ 4 220.1094 4.8 + 223.1117 C16H15O+ 4 223.1117 -0.12 + 225.1154 C15H15NO+ 6 225.1148 2.76 + 226.0823 C9H12N3O4+ 4 226.0822 0.42 + 227.059 C16H7N2+ 5 227.0604 -5.89 + 228.0889 C13H12N2O2+ 3 228.0893 -1.93 + 229.0961 C13H13N2O2+ 3 229.0972 -4.7 + 230.1675 C14H20N3+ 1 230.1652 10.31 + 231.115 C13H15N2O2+ 2 231.1128 9.5 + 239.0877 C10H13N3O4+ 3 239.0901 -9.68 + 240.1119 C14H14N3O+ 4 240.1131 -5.29 + 241.0329 C8H7N3O6+ 5 241.0329 -0.35 + 242.0844 C17H10N2+ 5 242.0838 2.47 + 243.0883 C12H11N4O2+ 5 243.0877 2.55 + 244.0958 C12H12N4O2+ 5 244.0955 1.46 + 245.0778 C9H13N2O6+ 5 245.0768 3.98 + 246.1058 C9H16N3O5+ 5 246.1084 -10.66 + 246.9945 C10H3N2O6+ 2 246.9986 -16.47 + 252.0079 C17H2NO2+ 5 252.008 -0.29 + 252.1094 C12H16N2O4+ 4 252.1105 -4.18 + 254.1331 C8H20N3O6+ 5 254.1347 -6.04 + 255.1209 C11H17N3O4+ 4 255.1214 -1.67 + 256.0178 C17H4O3+ 5 256.0155 8.95 + 256.1055 C11H16N2O5+ 3 256.1054 0.63 + 257.1191 C16H17O3+ 4 257.1172 7.2 + 269.0807 C16H13O4+ 4 269.0808 -0.42 + 271.0984 C17H11N4+ 6 271.0978 2.11 + 273.1047 C11H17N2O6+ 4 273.1081 -12.35 + 274.0352 C13H8NO6+ 3 274.0346 2.07 + 274.1182 C14H16N3O3+ 4 274.1186 -1.46 + 275.1289 C17H15N4+ 5 275.1291 -0.97 + 280.086 C16H12N2O3+ 4 280.0842 6.37 + 282.0847 C12H14N2O6+ 3 282.0846 0.35 + 285.1055 C12H17N2O6+ 4 285.1081 -9.13 + 299.1126 C15H15N4O3+ 3 299.1139 -4.13 + 300.0967 C15H14N3O4+ 2 300.0979 -3.78 + 311.1139 C16H15N4O3+ 2 311.1139 0.01 + 317.1259 C17H19NO5+ 2 317.1258 0.24 + 329.123 C16H17N4O4+ 1 329.1244 -4.37 + 334.1337 C17H20NO6+ 3 334.1285 15.55 + 353.0845 C17H13N4O5+ 1 353.088 -9.99 + 359.1386 C17H19N4O5+ 1 359.135 9.96 + 360.121 C17H18N3O6+ 1 360.119 5.55 + 377.1476 C17H21N4O6+ 1 377.1456 5.36 +PK$NUM_PEAK: 89 +PK$PEAK: m/z int. rel.int. + 41.0395 165 18 + 43.0183 700.8 80 + 43.0536 262.2 30 + 45.0345 248.8 28 + 51.024 40.1 4 + 53.0373 174.8 20 + 61.0285 155.3 17 + 61.0861 10.4 1 + 62.0575 14.4 1 + 71.034 392 45 + 73.0279 265.3 30 + 75.0425 66.2 7 + 80.048 104.6 12 + 81.0532 129.3 14 + 99.0438 294.1 33 + 103.053 56.2 6 + 109.0729 53.4 6 + 117.0567 113 12 + 126.0567 63.1 7 + 130.0677 30.4 3 + 132.0746 64.2 7 + 133.1492 58.9 6 + 146.0838 24 2 + 155.0458 73.3 8 + 157.0748 60.3 6 + 170.071 281.4 32 + 170.1649 21.2 2 + 172.0877 1939.2 222 + 173.1057 81 9 + 177.0767 12 1 + 183.091 97 11 + 186.102 60.8 6 + 187.1122 44.2 5 + 191.1286 23.6 2 + 197.0997 98.2 11 + 198.066 863.7 99 + 199.0774 59.4 6 + 200.082 295.7 33 + 202.9927 16.5 1 + 203.1139 14.9 1 + 207.0928 36 4 + 209.1265 9 1 + 211.0863 200.6 23 + 214.0881 42 4 + 218.0985 35 4 + 220.1105 36.2 4 + 223.1117 56 6 + 225.1154 39.7 4 + 226.0823 165.4 19 + 227.059 19.4 2 + 228.0889 608.2 69 + 229.0961 548.3 63 + 230.1675 19.1 2 + 231.115 65.8 7 + 239.0877 264.2 30 + 240.1119 84.6 9 + 241.0329 12.5 1 + 242.0844 27.5 3 + 243.0883 8689 999 + 244.0958 411.9 47 + 245.0778 41.6 4 + 246.1058 148.3 17 + 246.9945 11 1 + 252.0079 16.1 1 + 252.1094 35 4 + 254.1331 89 10 + 255.1209 56.2 6 + 256.0178 16 1 + 256.1055 52.6 6 + 257.1191 129.4 14 + 269.0807 56.3 6 + 271.0984 51.8 5 + 273.1047 48 5 + 274.0352 9.2 1 + 274.1182 85.3 9 + 275.1289 48.6 5 + 280.086 100.1 11 + 282.0847 337.6 38 + 285.1055 29.5 3 + 299.1126 168.8 19 + 300.0967 352.3 40 + 311.1139 20.6 2 + 317.1259 57 6 + 329.123 14.2 1 + 334.1337 135.6 15 + 353.0845 10 1 + 359.1386 165.1 18 + 360.121 900.8 103 + 377.1476 3145.2 361 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103704_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103704_F638.txt new file mode 100644 index 00000000000..eb211e5c183 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103704_F638.txt @@ -0,0 +1,147 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103704_F638 +RECORD_TITLE: RIBOFLAVIN; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1037 +CH$NAME: RIBOFLAVIN +CH$NAME: 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C17H20N4O6 +CH$EXACT_MASS: 376.13828 +CH$SMILES: CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1 +CH$IUPAC: InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 +CH$LINK: CAS 83-88-5 +CH$LINK: CHEBI 17015 +CH$LINK: KEGG D00050 +CH$LINK: PUBCHEM CID:493570 +CH$LINK: INCHIKEY AUNGANRZJHBGPY-SCRDCRAPSA-N +CH$LINK: CHEMSPIDER 431981 +CH$LINK: COMPTOX DTXSID8021777 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-989 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.217 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 377.1456 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 256141 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-004i-0049000000-0142f16e35f92c5fbdf3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 69.034 C4H5O+ 1 69.0335 6.88 + 71.0121 C3H3O2+ 2 71.0128 -8.82 + 75.0447 C3H7O2+ 1 75.0441 7.96 + 99.0448 C5H7O2+ 2 99.0441 7.74 + 117.0512 H9N2O5+ 2 117.0506 5.01 + 118.1239 C6H16NO+ 2 118.1226 10.53 + 126.0521 C3H10O5+ 4 126.0523 -1.65 + 157.0592 C3H11NO6+ 3 157.0581 6.9 + 157.1488 H21N4O5+ 2 157.1506 -11.55 + 164.1453 C11H18N+ 2 164.1434 11.87 + 170.0736 C12H10O+ 3 170.0726 5.77 + 170.1258 C5H18N2O4+ 3 170.1261 -1.64 + 172.0858 C10H10N3+ 4 172.0869 -6.73 + 173.1117 C4H17N2O5+ 2 173.1132 -8.45 + 198.063 C8H10N2O4+ 4 198.0635 -2.58 + 199.0878 C12H11N2O+ 3 199.0866 6.1 + 200.0869 C4H14N3O6+ 4 200.0877 -4.23 + 205.1372 C5H21N2O6+ 3 205.1394 -10.55 + 211.0829 C8H11N4O3+ 4 211.0826 1.5 + 218.0406 C6H8N3O6+ 4 218.0408 -0.52 + 219.1231 C10H19O5+ 4 219.1227 1.71 + 228.0941 C9H14N3O4+ 3 228.0979 -16.47 + 229.1012 C13H13N2O2+ 2 229.0972 17.81 + 237.9884 C11N3O4+ 3 237.9883 0.11 + 239.0997 C6H15N4O6+ 4 239.0986 4.51 + 241.1518 C7H21N4O5+ 4 241.1506 4.58 + 243.0924 C17H11N2+ 5 243.0917 2.81 + 244.0949 C12H12N4O2+ 5 244.0955 -2.52 + 246.0184 C15H4NO3+ 4 246.0186 -0.77 + 252.1161 C17H16O2+ 5 252.1145 6.57 + 255.0775 C14H11N2O3+ 4 255.0764 4.25 + 257.1162 C14H15N3O2+ 3 257.1159 1.3 + 272.1213 C11H18N3O5+ 5 272.1241 -10.18 + 273.1185 C10H17N4O5+ 5 273.1193 -2.92 + 274.1107 C15H16NO4+ 3 274.1074 12.09 + 282.0921 C17H14O4+ 4 282.0887 12.26 + 283.0939 C15H13N3O3+ 3 283.0951 -4.38 + 286.1066 C14H14N4O3+ 3 286.106 1.87 + 291.1135 C15H17NO5+ 2 291.1101 11.49 + 299.0973 C11H15N4O6+ 4 299.0986 -4.46 + 300.0964 C15H14N3O4+ 2 300.0979 -4.86 + 315.9684 C16N2O6+ 1 315.9751 -21.08 + 316.1392 C12H20N4O6+ 2 316.1377 4.57 + 317.1266 C17H19NO5+ 2 317.1258 2.69 + 334.1432 C16H20N3O5+ 1 334.1397 10.48 + 337.059 C16H9N4O5+ 1 337.0567 6.65 + 360.1251 C17H18N3O6+ 1 360.119 16.86 + 361.1274 C17H19N3O6+ 1 361.1268 1.56 + 377.1522 C17H21N4O6+ 1 377.1456 17.5 +PK$NUM_PEAK: 49 +PK$PEAK: m/z int. rel.int. + 69.034 413.8 24 + 71.0121 117.9 7 + 75.0447 312.1 18 + 99.0448 270.1 16 + 117.0512 62.7 3 + 118.1239 44.6 2 + 126.0521 38.1 2 + 157.0592 108.7 6 + 157.1488 18.1 1 + 164.1453 27.6 1 + 170.0736 118.2 7 + 170.1258 27 1 + 172.0858 532.5 32 + 173.1117 21.2 1 + 198.063 299.6 18 + 199.0878 53.2 3 + 200.0869 228.3 13 + 205.1372 26.2 1 + 211.0829 196.5 11 + 218.0406 18.1 1 + 219.1231 42.1 2 + 228.0941 34.6 2 + 229.1012 467.9 28 + 237.9884 25.3 1 + 239.0997 44.6 2 + 241.1518 40.4 2 + 243.0924 7986.4 482 + 244.0949 156.9 9 + 246.0184 19.2 1 + 252.1161 68.3 4 + 255.0775 21.1 1 + 257.1162 40.3 2 + 272.1213 45 2 + 273.1185 64.1 3 + 274.1107 59.2 3 + 282.0921 86.3 5 + 283.0939 89.1 5 + 286.1066 39.5 2 + 291.1135 45 2 + 299.0973 132 7 + 300.0964 108.3 6 + 315.9684 18.2 1 + 316.1392 87 5 + 317.1266 171 10 + 334.1432 117.8 7 + 337.059 23.6 1 + 360.1251 2281.6 137 + 361.1274 44.4 2 + 377.1522 16547.6 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103704_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103704_FB57.txt new file mode 100644 index 00000000000..633dc78d930 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103704_FB57.txt @@ -0,0 +1,213 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103704_FB57 +RECORD_TITLE: RIBOFLAVIN; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1037 +CH$NAME: RIBOFLAVIN +CH$NAME: 7,8-dimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C17H20N4O6 +CH$EXACT_MASS: 376.13828 +CH$SMILES: CC1=C(C)C=C2N(C[C@H](O)[C@H](O)[C@H](O)CO)C3=NC(=O)NC(=O)C3=NC2=C1 +CH$IUPAC: InChI=1S/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1 +CH$LINK: CAS 83-88-5 +CH$LINK: CHEBI 17015 +CH$LINK: KEGG D00050 +CH$LINK: PUBCHEM CID:493570 +CH$LINK: INCHIKEY AUNGANRZJHBGPY-SCRDCRAPSA-N +CH$LINK: CHEMSPIDER 431981 +CH$LINK: COMPTOX DTXSID8021777 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-993 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.217 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 922.0098 +MS$FOCUSED_ION: PRECURSOR_M/Z 377.1456 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 137867 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-05bb-2930000000-c1f3d6358aaa6903edb3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0999 H12N2+ 1 40.0995 10.86 + 41.039 C3H5+ 1 41.0386 9.99 + 43.0181 C2H3O+ 1 43.0178 6.49 + 45.034 C2H5O+ 1 45.0335 10.3 + 49.1597 CH21O+ 1 49.1587 19.98 + 53.0376 C4H5+ 1 53.0386 -17.95 + 55.0544 C4H7+ 1 55.0542 2.7 + 57.0344 C3H5O+ 1 57.0335 16.3 + 61.0276 H3N3O+ 2 61.0271 8.34 + 68.0262 C4H4O+ 1 68.0257 7.74 + 69.0332 C4H5O+ 2 69.0335 -3.63 + 81.0332 C5H5O+ 2 81.0335 -3.27 + 85.0663 C5H9O+ 1 85.0648 17.42 + 99.0404 H7N2O4+ 2 99.04 3.88 + 101.9839 C2NO4+ 1 101.9822 16.67 + 103.054 C8H7+ 1 103.0542 -2.51 + 104.0467 C4H8O3+ 2 104.0468 -0.88 + 117.0685 C9H9+ 2 117.0699 -11.75 + 118.0634 C5H10O3+ 3 118.0624 8.15 + 125.0613 C7H9O2+ 2 125.0597 12.88 + 128.0466 C6H8O3+ 3 128.0468 -1.5 + 129.0346 C9H5O+ 2 129.0335 8.32 + 130.0621 C6H10O3+ 3 130.0624 -3.04 + 131.0658 CH11N2O5+ 2 131.0662 -3.67 + 131.1418 C6H17N3+ 3 131.1417 0.54 + 139.0858 C7H11N2O+ 3 139.0866 -5.51 + 141.016 C4H3N3O3+ 3 141.0169 -6.05 + 141.0631 C3H11NO5+ 3 141.0632 -0.87 + 143.0507 C10H7O+ 3 143.0491 11.17 + 144.0637 C4H8N4O2+ 4 144.0642 -3.46 + 145.0726 C4H9N4O2+ 5 145.072 4.18 + 153.0436 C10H5N2+ 3 153.0447 -7.24 + 156.0644 C5H8N4O2+ 5 156.0642 1.27 + 157.0734 C7H11NO3+ 4 157.0733 0.3 + 158.0779 C4H14O6+ 4 158.0785 -3.91 + 159.0883 C5H11N4O2+ 5 159.0877 4.13 + 161.0722 C9H9N2O+ 2 161.0709 7.64 + 162.0457 C13H6+ 2 162.0464 -4.47 + 164.075 H12N4O6+ 1 164.0751 -0.68 + 167.1051 C8H13N3O+ 3 167.1053 -1.18 + 168.9905 C10HO3+ 2 168.992 -9.1 + 170.0686 C7H10N2O3+ 5 170.0686 0.25 + 172.0843 C7H12N2O3+ 5 172.0842 0.15 + 173.0859 C2H13N4O5+ 4 173.088 -12.36 + 174.0932 C11H12NO+ 4 174.0913 10.42 + 183.09 C9H13NO3+ 4 183.089 5.34 + 185.0701 C11H9N2O+ 3 185.0709 -4.42 + 186.0902 C10H10N4+ 4 186.09 1.19 + 187.0871 C11H11N2O+ 3 187.0866 2.82 + 189.9782 C8NO5+ 1 189.9771 6.05 + 191.1005 C2H15N4O6+ 2 191.0986 9.77 + 194.0729 C14H10O+ 4 194.0726 1.53 + 197.0827 C11H9N4+ 4 197.0822 2.44 + 198.0636 C8H10N2O4+ 4 198.0635 0.3 + 199.1112 C14H15O+ 3 199.1117 -2.74 + 200.0797 C8H12N2O4+ 4 200.0792 2.63 + 201.0958 C4H15N3O6+ 4 201.0955 1.16 + 202.124 C13H16NO+ 5 202.1226 6.69 + 209.0942 C13H11N3+ 4 209.0947 -2.63 + 211.0797 C5H13N3O6+ 4 211.0799 -1.1 + 211.1422 C8H21NO5+ 3 211.1414 3.47 + 212.0805 C9H12N2O4+ 3 212.0792 6.11 + 213.0927 C14H13O2+ 3 213.091 7.92 + 214.1106 C13H14N2O+ 3 214.1101 2.42 + 224.1097 C6H16N4O5+ 5 224.1115 -8.28 + 225.0752 C11H13O5+ 4 225.0757 -2.5 + 226.0391 C15H4N3+ 4 226.04 -4.02 + 228.0867 C10H14NO5+ 3 228.0866 0.26 + 229.0936 C8H13N4O4+ 4 229.0931 2.07 + 230.1039 C13H14N2O2+ 3 230.105 -4.64 + 239.075 C9H11N4O4+ 3 239.0775 -10.5 + 243.0862 C11H15O6+ 5 243.0863 -0.31 + 244.9884 C15HO4+ 3 244.9869 5.82 + 245.0688 C13H11NO4+ 4 245.0683 2.08 + 245.1136 C10H17N2O5+ 3 245.1132 1.68 + 246.9925 C14HNO4+ 2 246.99 10.04 + 258.9816 C10HN3O6+ 1 258.986 -16.97 + 260.1419 C16H20O3+ 4 260.1407 4.64 + 268.1033 C12H16N2O5+ 4 268.1054 -7.9 + 291.9822 C13N4O5+ 3 291.9863 -13.97 + 300.0841 C14H12N4O4+ 2 300.0853 -4.02 + 344.0821 C16H14N3O6+ 2 344.0877 -16.3 +PK$NUM_PEAK: 82 +PK$PEAK: m/z int. rel.int. + 40.0999 12 4 + 41.039 196.6 66 + 43.0181 516.1 175 + 45.034 796.6 270 + 49.1597 3.1 1 + 53.0376 187.3 63 + 55.0544 82.1 27 + 57.0344 476.4 162 + 61.0276 284.2 96 + 68.0262 7.2 2 + 69.0332 514.4 174 + 81.0332 56.9 19 + 85.0663 34.3 11 + 99.0404 126.1 42 + 101.9839 10 3 + 103.054 264.3 89 + 104.0467 188 63 + 117.0685 93.2 31 + 118.0634 148 50 + 125.0613 22.9 7 + 128.0466 89.1 30 + 129.0346 27.9 9 + 130.0621 113.2 38 + 131.0658 75.1 25 + 131.1418 4 1 + 139.0858 3.2 1 + 141.016 51 17 + 141.0631 5 1 + 143.0507 234.7 79 + 144.0637 12.2 4 + 145.0726 372 126 + 153.0436 118.2 40 + 156.0644 139.1 47 + 157.0734 1635.3 556 + 158.0779 100.7 34 + 159.0883 97 32 + 161.0722 4.1 1 + 162.0457 7.2 2 + 164.075 21.4 7 + 167.1051 8 2 + 168.9905 9.1 3 + 170.0686 299 101 + 172.0843 2937.6 999 + 173.0859 141.8 48 + 174.0932 46 15 + 183.09 699.4 237 + 185.0701 143.6 48 + 186.0902 172.7 58 + 187.0871 101.9 34 + 189.9782 9.8 3 + 191.1005 58 19 + 194.0729 4 1 + 197.0827 115 39 + 198.0636 2224.7 756 + 199.1112 48.1 16 + 200.0797 501.4 170 + 201.0958 9.3 3 + 202.124 9.2 3 + 209.0942 115.5 39 + 211.0797 73 24 + 211.1422 22.2 7 + 212.0805 192 65 + 213.0927 68.2 23 + 214.1106 61.8 21 + 224.1097 46.9 15 + 225.0752 122 41 + 226.0391 8.1 2 + 228.0867 1057 359 + 229.0936 735 249 + 230.1039 58.9 20 + 239.075 100 34 + 243.0862 704.2 239 + 244.9884 29 9 + 245.0688 7.1 2 + 245.1136 5 1 + 246.9925 4 1 + 258.9816 14.2 4 + 260.1419 67.1 22 + 268.1033 13.2 4 + 291.9822 14.1 4 + 300.0841 41.3 14 + 344.0821 5 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103904_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103904_F638.txt new file mode 100644 index 00000000000..8035122fcc8 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103904_F638.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103904_F638 +RECORD_TITLE: SARCOSINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1039 +CH$NAME: SARCOSINE +CH$NAME: 2-(methylamino)acetic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C3H7NO2 +CH$EXACT_MASS: 89.04768 +CH$SMILES: CNCC(O)=O +CH$IUPAC: InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) +CH$LINK: CAS 107-97-1 +CH$LINK: CHEBI 15611 +CH$LINK: KEGG C00213 +CH$LINK: PUBCHEM CID:1088 +CH$LINK: INCHIKEY FSYKKLYZXJSNPZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1057 +CH$LINK: COMPTOX DTXSID1047025 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-995 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.291 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 90.055 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 168045 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-9000000000-9d581e778d1461c84ff3 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0494 C2H6N+ 1 44.0495 -1.96 + 90.0535 C3H8NO2+ 1 90.055 -16.32 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 44.0494 21521.8 999 + 90.0535 2371 110 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103905_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103905_EF88.txt new file mode 100644 index 00000000000..64e22d22c61 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103905_EF88.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103905_EF88 +RECORD_TITLE: SARCOSINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1039 +CH$NAME: SARCOSINE +CH$NAME: 2-(methylamino)acetic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C3H7NO2 +CH$EXACT_MASS: 89.04768 +CH$SMILES: CNCC(O)=O +CH$IUPAC: InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) +CH$LINK: CAS 107-97-1 +CH$LINK: CHEBI 15611 +CH$LINK: KEGG C00213 +CH$LINK: PUBCHEM CID:1088 +CH$LINK: INCHIKEY FSYKKLYZXJSNPZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1057 +CH$LINK: COMPTOX DTXSID1047025 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-964 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.285 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 90.055 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 137113 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-9000000000-9d94075cbf5706901fed +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.033 C2H4N+ 1 42.0338 -19.14 + 44.0498 C2H6N+ 1 44.0495 7.95 + 59.013 C2H3O2+ 1 59.0128 3.71 + 90.0547 C3H8NO2+ 1 90.055 -3.24 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 42.033 232 12 + 44.0498 18293 999 + 59.013 21.7 1 + 90.0547 71.9 3 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103905_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103905_FB57.txt new file mode 100644 index 00000000000..7b23bc5cff1 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P103905_FB57.txt @@ -0,0 +1,53 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P103905_FB57 +RECORD_TITLE: SARCOSINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1039 +CH$NAME: SARCOSINE +CH$NAME: 2-(methylamino)acetic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C3H7NO2 +CH$EXACT_MASS: 89.04768 +CH$SMILES: CNCC(O)=O +CH$IUPAC: InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6) +CH$LINK: CAS 107-97-1 +CH$LINK: CHEBI 15611 +CH$LINK: KEGG C00213 +CH$LINK: PUBCHEM CID:1088 +CH$LINK: INCHIKEY FSYKKLYZXJSNPZ-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1057 +CH$LINK: COMPTOX DTXSID1047025 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-984 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.287 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 90.055 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 25868 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0006-9000000000-2c34b728d1d15e2c7b5b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0413 C2H5N+ 1 43.0417 -8.57 + 68.0125 C3H2NO+ 1 68.0131 -8.39 +PK$NUM_PEAK: 2 +PK$PEAK: m/z int. rel.int. + 43.0413 143.2 999 + 68.0125 30.2 210 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P104101_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P104101_EF88.txt new file mode 100644 index 00000000000..db0db2a8b7e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P104101_EF88.txt @@ -0,0 +1,121 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P104101_EF88 +RECORD_TITLE: SEROTONIN; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1041 +CH$NAME: SEROTONIN +CH$NAME: 3-(2-aminoethyl)-1H-indol-5-ol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H12N2O +CH$EXACT_MASS: 176.09496 +CH$SMILES: NCCC1=CNC2=CC=C(O)C=C12 +CH$IUPAC: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 +CH$LINK: CAS 50-67-9 +CH$LINK: CHEBI 28790 +CH$LINK: KEGG C00780 +CH$LINK: PUBCHEM CID:5202 +CH$LINK: INCHIKEY QZAYGJVTTNCVMB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5013 +CH$LINK: COMPTOX DTXSID8075330 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-1000 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.186 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 160.0758 +MS$FOCUSED_ION: PRECURSOR_M/Z 177.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1439047 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-03xr-0900000000-98784d97ba9e8ba1dc27 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0383 C3H5+ 1 41.0386 -6.98 + 44.0127 CH2NO+ 1 44.0131 -8.72 + 54.0344 C3H4N+ 1 54.0338 11.24 + 65.0375 C5H5+ 1 65.0386 -16.24 + 67.0415 C4H5N+ 1 67.0417 -2.75 + 77.0383 C6H5+ 1 77.0386 -4.13 + 79.0544 C6H7+ 1 79.0542 2.81 + 82.0275 C4H4NO+ 1 82.0287 -14.63 + 89.0376 C7H5+ 1 89.0386 -11.18 + 90.0446 C7H6+ 1 90.0464 -19.78 + 91.0529 C7H7+ 1 91.0542 -15.02 + 92.0509 C6H6N+ 1 92.0495 15.88 + 93.047 C5H5N2+ 1 93.0447 24.75 + 102.0325 C7H4N+ 1 102.0338 -12.99 + 104.0477 C7H6N+ 1 104.0495 -17.32 + 105.0682 C8H9+ 1 105.0699 -15.67 + 107.048 C7H7O+ 1 107.0491 -11 + 113.9962 C7NO+ 1 113.9974 -10.83 + 114.0477 C9H6+ 1 114.0464 11.73 + 115.0519 C9H7+ 1 115.0542 -20.54 + 116.0487 C8H6N+ 1 116.0495 -6.37 + 117.056 C8H7N+ 1 117.0573 -11.41 + 121.0507 C7H7NO+ 1 121.0522 -12.25 + 128.0486 C9H6N+ 1 128.0495 -6.76 + 130.0621 C9H8N+ 1 130.0651 -22.89 + 132.0776 C9H10N+ 1 132.0808 -24.29 + 141.0559 C10H7N+ 1 141.0573 -10.05 + 142.0623 C10H8N+ 1 142.0651 -19.82 + 143.0694 C10H9N+ 1 143.073 -24.56 + 144.0466 C9H6NO+ 1 144.0444 15.01 + 145.0522 C9H7NO+ 1 145.0522 -0.23 + 148.0725 C9H10NO+ 1 148.0757 -21.44 + 156.0406 C10H6NO+ 1 156.0444 -24.2 + 158.0599 C10H8NO+ 1 158.06 -0.71 + 159.0644 C10H9NO+ 1 159.0679 -21.89 + 160.0727 C10H10NO+ 1 160.0757 -18.38 +PK$NUM_PEAK: 36 +PK$PEAK: m/z int. rel.int. + 41.0383 78.9 1 + 44.0127 380.6 5 + 54.0344 123.6 1 + 65.0375 566.6 8 + 67.0415 2402.3 36 + 77.0383 3397.9 51 + 79.0544 2259.9 34 + 82.0275 174.2 2 + 89.0376 968.9 14 + 90.0446 349 5 + 91.0529 1980.3 29 + 92.0509 135.8 2 + 93.047 235.2 3 + 102.0325 191.2 2 + 104.0477 845 12 + 105.0682 8204.1 124 + 107.048 589.1 8 + 113.9962 156.8 2 + 114.0477 172 2 + 115.0519 29653.3 448 + 116.0487 2277.8 34 + 117.056 16064.7 243 + 121.0507 75.6 1 + 128.0486 72.4 1 + 130.0621 3030.7 45 + 132.0776 16882.5 255 + 141.0559 883.6 13 + 142.0623 7195.2 108 + 143.0694 5521.1 83 + 144.0466 1148.3 17 + 145.0522 398.5 6 + 148.0725 97 1 + 156.0406 122.7 1 + 158.0599 619 9 + 159.0644 8923.3 135 + 160.0727 66025.3 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P104101_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P104101_FB57.txt new file mode 100644 index 00000000000..844d09c1ee0 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P104101_FB57.txt @@ -0,0 +1,139 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P104101_FB57 +RECORD_TITLE: SEROTONIN; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1041 +CH$NAME: SEROTONIN +CH$NAME: 3-(2-aminoethyl)-1H-indol-5-ol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H12N2O +CH$EXACT_MASS: 176.09496 +CH$SMILES: NCCC1=CNC2=CC=C(O)C=C12 +CH$IUPAC: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 +CH$LINK: CAS 50-67-9 +CH$LINK: CHEBI 28790 +CH$LINK: KEGG C00780 +CH$LINK: PUBCHEM CID:5202 +CH$LINK: INCHIKEY QZAYGJVTTNCVMB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5013 +CH$LINK: COMPTOX DTXSID8075330 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-997 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 160.0758 +MS$FOCUSED_ION: PRECURSOR_M/Z 177.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 1029869 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-016r-6900000000-1e333644830f11c23961 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0337 C2H4N+ 1 42.0338 -2.51 + 51.0235 C4H3+ 1 51.0229 11.55 + 55.0186 C3H3O+ 1 55.0178 14.53 + 63.0236 C5H3+ 1 63.0229 9.94 + 65.0395 C5H5+ 1 65.0386 14.54 + 67.0428 C4H5N+ 1 67.0417 17.48 + 74.0138 C6H2+ 1 74.0151 -16.97 + 75.0233 C6H3+ 1 75.0229 5.19 + 77.0395 C6H5+ 1 77.0386 12.6 + 78.0451 C6H6+ 1 78.0464 -16.07 + 79.0546 C6H7+ 1 79.0542 4.86 + 80.0506 C5H6N+ 1 80.0495 13.74 + 87.0232 C7H3+ 1 87.0229 2.96 + 88.0322 C7H4+ 1 88.0308 16.55 + 89.0395 C7H5+ 1 89.0386 10.86 + 90.0471 C7H6+ 1 90.0464 7.85 + 91.0535 C7H7+ 1 91.0542 -7.77 + 94.0406 C6H6O+ 1 94.0413 -7.41 + 98.0166 C8H2+ 1 98.0151 14.79 + 101.038 C8H5+ 1 101.0386 -5.28 + 102.045 C8H6+ 1 102.0464 -14.03 + 103.0549 C8H7+ 1 103.0542 6.27 + 104.0498 C7H6N+ 1 104.0495 2.81 + 107.0504 C7H7O+ 1 107.0491 11.4 + 108.0428 C6H6NO+ 1 108.0444 -14.33 + 109.0523 C6H7NO+ 1 109.0522 0.68 + 114.0472 C9H6+ 1 114.0464 6.89 + 115.0545 C9H7+ 1 115.0542 2.06 + 116.052 C8H6N+ 1 116.0495 21.82 + 117.0578 C8H7N+ 1 117.0573 4.25 + 120.0542 C8H8O+ 1 120.057 -23.4 + 122.0949 C8H12N+ 1 122.0964 -12.78 + 128.0517 C9H6N+ 1 128.0495 17.69 + 129.0473 C8H5N2+ 1 129.0447 19.64 + 130.0657 C9H8N+ 1 130.0651 4.45 + 132.0695 C8H8N2+ 1 132.0682 9.75 + 133.0549 C8H7NO+ 1 133.0522 19.91 + 134.0573 C8H8NO+ 1 134.06 -20.73 + 140.0483 C10H6N+ 1 140.0495 -8.24 + 141.0568 C10H7N+ 1 141.0573 -3.21 + 142.0641 C10H8N+ 1 142.0651 -7.03 + 143.0728 C10H9N+ 1 143.073 -0.98 + 158.0623 C10H8NO+ 1 158.06 14.47 + 159.069 C10H9NO+ 1 159.0679 6.97 + 160.0757 C10H10NO+ 1 160.0757 0.29 +PK$NUM_PEAK: 45 +PK$PEAK: m/z int. rel.int. + 42.0337 249.2 11 + 51.0235 2311.3 108 + 55.0186 1245.5 58 + 63.0236 1723.5 80 + 65.0395 5210.5 244 + 67.0428 2169.6 101 + 74.0138 128.1 6 + 75.0233 225.4 10 + 77.0395 15306.1 717 + 78.0451 3192.4 149 + 79.0546 4819.2 225 + 80.0506 456.4 21 + 87.0232 201.8 9 + 88.0322 241.8 11 + 89.0395 8513.4 398 + 90.0471 3888 182 + 91.0535 2098.3 98 + 94.0406 969.9 45 + 98.0166 22.1 1 + 101.038 35.6 1 + 102.045 504.7 23 + 103.0549 5318.2 249 + 104.0498 5030.8 235 + 107.0504 904.9 42 + 108.0428 73.4 3 + 109.0523 39 1 + 114.0472 385.1 18 + 115.0545 21318.7 999 + 116.052 2978.5 139 + 117.0578 11150.4 522 + 120.0542 196.7 9 + 122.0949 23.3 1 + 128.0517 570.9 26 + 129.0473 117 5 + 130.0657 8139.9 381 + 132.0695 1249.4 58 + 133.0549 4297.2 201 + 134.0573 147 6 + 140.0483 1139.2 53 + 141.0568 1486.7 69 + 142.0641 1966.4 92 + 143.0728 2798.3 131 + 158.0623 1615.5 75 + 159.069 2421.2 113 + 160.0757 559.2 26 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P104102_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P104102_F638.txt new file mode 100644 index 00000000000..f2108bdb3a4 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P104102_F638.txt @@ -0,0 +1,97 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P104102_F638 +RECORD_TITLE: SEROTONIN; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1041 +CH$NAME: SEROTONIN +CH$NAME: 3-(2-aminoethyl)-1H-indol-5-ol +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H12N2O +CH$EXACT_MASS: 176.09496 +CH$SMILES: NCCC1=CNC2=CC=C(O)C=C12 +CH$IUPAC: InChI=1S/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2 +CH$LINK: CAS 50-67-9 +CH$LINK: CHEBI 28790 +CH$LINK: KEGG C00780 +CH$LINK: PUBCHEM CID:5202 +CH$LINK: INCHIKEY QZAYGJVTTNCVMB-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 5013 +CH$LINK: COMPTOX DTXSID8075330 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-993 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 160.0759 +MS$FOCUSED_ION: PRECURSOR_M/Z 177.1022 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 2085393 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-03di-0900000000-055c58e7b9745d0d304c +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 65.0381 C5H5+ 1 65.0386 -7.89 + 67.0415 C4H5N+ 1 67.0417 -2.79 + 77.0378 C6H5+ 1 77.0386 -10.24 + 79.0528 C6H7+ 1 79.0542 -18.02 + 89.0387 C7H5+ 1 89.0386 1.16 + 103.0517 C8H7+ 1 103.0542 -24.81 + 104.0476 C7H6N+ 1 104.0495 -18.17 + 105.0679 C8H9+ 1 105.0699 -18.45 + 115.0527 C9H7+ 1 115.0542 -13.22 + 117.0564 C8H7N+ 1 117.0573 -7.69 + 120.0471 C7H6NO+ 1 120.0444 22.59 + 130.0627 C9H8N+ 1 130.0651 -19.01 + 131.0621 C8H7N2+ 1 131.0604 13.03 + 132.0786 C9H10N+ 1 132.0808 -16.25 + 133.0615 C9H9O+ 1 133.0648 -24.67 + 141.0564 C10H7N+ 1 141.0573 -6.06 + 142.0631 C10H8N+ 1 142.0651 -14.13 + 143.0701 C10H9N+ 1 143.073 -19.7 + 144.0474 C9H6NO+ 1 144.0444 20.98 + 145.0487 C9H7NO+ 1 145.0522 -24.48 + 148.0725 C9H10NO+ 1 148.0757 -21.73 + 159.0656 C10H9NO+ 1 159.0679 -14.53 + 160.074 C10H10NO+ 1 160.0757 -10.54 + 177.1034 C10H13N2O+ 1 177.1022 6.43 +PK$NUM_PEAK: 24 +PK$PEAK: m/z int. rel.int. + 65.0381 287.7 1 + 67.0415 1277.2 6 + 77.0378 838.1 4 + 79.0528 702.6 3 + 89.0387 481.4 2 + 103.0517 601.7 3 + 104.0476 280 1 + 105.0679 3165.3 16 + 115.0527 15859.6 81 + 117.0564 9650.1 49 + 120.0471 295.2 1 + 130.0627 2034.6 10 + 131.0621 1659.4 8 + 132.0786 17369.7 88 + 133.0615 4481.6 22 + 141.0564 213.6 1 + 142.0631 6030.6 30 + 143.0701 3824.2 19 + 144.0474 448.3 2 + 145.0487 570 2 + 148.0725 859.5 4 + 159.0656 4456 22 + 160.074 195569.3 999 + 177.1034 821.2 4 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P104601_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P104601_EF88.txt new file mode 100644 index 00000000000..d4059622ad7 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P104601_EF88.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P104601_EF88 +RECORD_TITLE: SPERMIDINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1046 +CH$NAME: SPERMIDINE +CH$NAME: N`-(3-aminopropyl)butane-1,4-diamine +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C7H19N3 +CH$EXACT_MASS: 145.15790 +CH$SMILES: NCCCCNCCCN +CH$IUPAC: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +CH$LINK: CAS 124-20-9 +CH$LINK: CHEBI 16610 +CH$LINK: KEGG C00315 +CH$LINK: PUBCHEM CID:1102 +CH$LINK: INCHIKEY ATHGHQPFGPMSJY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1071 +CH$LINK: COMPTOX DTXSID4036645 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-995 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.561 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 146.1652 +MS$FOCUSED_ION: PRECURSOR_M/Z 146.1652 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 951116 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00di-9000000000-95807dd268182e9a59ee +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0342 C2H4N+ 1 42.0338 9.07 + 53.0384 C4H5+ 1 53.0386 -3.42 + 55.0543 C4H7+ 1 55.0542 0.89 + 56.0495 C3H6N+ 1 56.0495 0.3 + 58.0654 C3H8N+ 1 58.0651 5.38 + 67.0535 C5H7+ 1 67.0542 -11.3 + 70.0648 C4H8N+ 1 70.0651 -4.08 + 72.0806 C4H10N+ 1 72.0808 -2.51 + 75.0908 C3H11N2+ 1 75.0917 -11.88 + 84.0804 C5H10N+ 1 84.0808 -4.41 + 98.0964 C6H12N+ 1 98.0964 0.24 + 112.111 C7H14N+ 1 112.1121 -9.87 + 129.1355 C7H17N2+ 1 129.1386 -23.9 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 42.0342 786 9 + 53.0384 97.2 1 + 55.0543 2523.5 28 + 56.0495 214.9 2 + 58.0654 9689.1 111 + 67.0535 116.9 1 + 70.0648 630.4 7 + 72.0806 86951.1 999 + 75.0908 937.4 10 + 84.0804 20046.8 230 + 98.0964 112 1 + 112.111 10127.8 116 + 129.1355 389.9 4 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P104601_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P104601_F638.txt new file mode 100644 index 00000000000..6ecb11fccfe --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P104601_F638.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P104601_F638 +RECORD_TITLE: SPERMIDINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1046 +CH$NAME: SPERMIDINE +CH$NAME: N`-(3-aminopropyl)butane-1,4-diamine +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C7H19N3 +CH$EXACT_MASS: 145.15790 +CH$SMILES: NCCCCNCCCN +CH$IUPAC: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +CH$LINK: CAS 124-20-9 +CH$LINK: CHEBI 16610 +CH$LINK: KEGG C00315 +CH$LINK: PUBCHEM CID:1102 +CH$LINK: INCHIKEY ATHGHQPFGPMSJY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1071 +CH$LINK: COMPTOX DTXSID4036645 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.218 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 146.166 +MS$FOCUSED_ION: PRECURSOR_M/Z 146.1652 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5817221 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-00di-9300000000-9bfd894b5921a52e598f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0388 C3H5+ 1 41.0386 5.41 + 42.0332 C2H4N+ 1 42.0338 -15.38 + 55.0541 C4H7+ 1 55.0542 -3.14 + 58.0649 C3H8N+ 1 58.0651 -3.66 + 70.0653 C4H8N+ 1 70.0651 1.81 + 72.0804 C4H10N+ 1 72.0808 -4.67 + 75.0913 C3H11N2+ 1 75.0917 -4.57 + 84.0802 C5H10N+ 1 84.0808 -6.41 + 112.1109 C7H14N+ 1 112.1121 -10.85 + 129.1371 C7H17N2+ 1 129.1386 -12.02 + 146.1631 C7H20N3+ 1 146.1652 -13.91 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 41.0388 622.9 1 + 42.0332 1503.6 3 + 55.0541 2443.4 5 + 58.0649 36676.1 83 + 70.0653 2172.9 4 + 72.0804 438754.8 999 + 75.0913 23652.5 53 + 84.0802 53520.8 121 + 112.1109 95687.9 217 + 129.1371 52096.2 118 + 146.1631 81082.8 184 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P104601_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P104601_FB57.txt new file mode 100644 index 00000000000..b97185ca9ea --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P104601_FB57.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P104601_FB57 +RECORD_TITLE: SPERMIDINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1046 +CH$NAME: SPERMIDINE +CH$NAME: N`-(3-aminopropyl)butane-1,4-diamine +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C7H19N3 +CH$EXACT_MASS: 145.15790 +CH$SMILES: NCCCCNCCCN +CH$IUPAC: InChI=1S/C7H19N3/c8-4-1-2-6-10-7-3-5-9/h10H,1-9H2 +CH$LINK: CAS 124-20-9 +CH$LINK: CHEBI 16610 +CH$LINK: KEGG C00315 +CH$LINK: PUBCHEM CID:1102 +CH$LINK: INCHIKEY ATHGHQPFGPMSJY-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1071 +CH$LINK: COMPTOX DTXSID4036645 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-993 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.561 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 146.1653 +MS$FOCUSED_ION: PRECURSOR_M/Z 146.1652 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 242175 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-05fr-9000000000-77bd4b404a1ebf296f8b +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0489 C2H6N+ 1 44.0495 -12.96 + 53.0386 C4H5+ 1 53.0386 0.92 + 55.0546 C4H7+ 1 55.0542 7.54 + 56.0499 C3H6N+ 1 56.0495 7.83 + 57.0703 C4H9+ 1 57.0699 6.63 + 58.0651 C3H8N+ 1 58.0651 -0.95 + 72.0812 C4H10N+ 1 72.0808 5.22 + 73.0903 C4H11N+ 1 73.0886 23.19 + 82.0668 C5H8N+ 1 82.0651 20.48 + 84.0814 C5H10N+ 1 84.0808 7.91 + 98.0958 C6H12N+ 1 98.0964 -6.06 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 44.0489 194.5 15 + 53.0386 346.4 27 + 55.0546 4992.3 398 + 56.0499 958.7 76 + 57.0703 125.1 9 + 58.0651 1733.5 138 + 72.0812 12506.6 999 + 73.0903 104.6 8 + 82.0668 65.6 5 + 84.0814 4806.7 383 + 98.0958 205 16 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P104701_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P104701_EF88.txt new file mode 100644 index 00000000000..93978beef61 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P104701_EF88.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P104701_EF88 +RECORD_TITLE: SPERMINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1047 +CH$NAME: SPERMINE +CH$NAME: N,N`-bis(3-aminopropyl)butane-1,4-diamine +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H26N4 +CH$EXACT_MASS: 202.21575 +CH$SMILES: NCCCNCCCCNCCCN +CH$IUPAC: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 +CH$LINK: CAS 71-44-3 +CH$LINK: CHEBI 15746 +CH$LINK: KEGG C00750 +CH$LINK: PUBCHEM CID:1103 +CH$LINK: INCHIKEY PFNFFQXMRSDOHW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1072 +CH$LINK: COMPTOX DTXSID9058781 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-989 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.559 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 203.2229 +MS$FOCUSED_ION: PRECURSOR_M/Z 203.223 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 882302 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-03e9-7900000000-d2af1aa85eaccedf5022 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0388 C3H5+ 1 41.0386 4.85 + 44.0488 C2H6N+ 1 44.0495 -14.9 + 55.0551 C4H7+ 1 55.0542 16.45 + 56.0494 C3H6N+ 1 56.0495 -1.09 + 58.0657 C3H8N+ 1 58.0651 9.97 + 70.0652 C4H8N+ 1 70.0651 0.81 + 72.0812 C4H10N+ 1 72.0808 5.28 + 84.0813 C5H10N+ 1 84.0808 6.29 + 91.0536 C7H7+ 1 91.0542 -6.97 + 98.0953 C6H12N+ 1 98.0964 -11.53 + 112.112 C7H14N+ 1 112.1121 -0.99 + 114.1836 C3H22N4+ 1 114.1839 -2.57 + 127.1204 C7H15N2+ 1 127.123 -20.51 + 129.1375 C7H17N2+ 1 129.1386 -8.85 + 159.0883 C10H11N2+ 1 159.0917 -21.15 + 203.2188 C10H27N4+ 1 203.223 -20.82 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 41.0388 103.3 1 + 44.0488 126 2 + 55.0551 355.4 6 + 56.0494 309.2 5 + 58.0657 11558.1 198 + 70.0652 1185.5 20 + 72.0812 3535 60 + 84.0813 39662.3 680 + 91.0536 106.2 1 + 98.0953 97.3 1 + 112.112 58237.1 999 + 114.1836 67.2 1 + 127.1204 234.1 4 + 129.1375 10702.8 183 + 159.0883 63.2 1 + 203.2188 62 1 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P104701_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P104701_F638.txt new file mode 100644 index 00000000000..b574fb34f2c --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P104701_F638.txt @@ -0,0 +1,79 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P104701_F638 +RECORD_TITLE: SPERMINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1047 +CH$NAME: SPERMINE +CH$NAME: N,N`-bis(3-aminopropyl)butane-1,4-diamine +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H26N4 +CH$EXACT_MASS: 202.21575 +CH$SMILES: NCCCNCCCCNCCCN +CH$IUPAC: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 +CH$LINK: CAS 71-44-3 +CH$LINK: CHEBI 15746 +CH$LINK: KEGG C00750 +CH$LINK: PUBCHEM CID:1103 +CH$LINK: INCHIKEY PFNFFQXMRSDOHW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1072 +CH$LINK: COMPTOX DTXSID9058781 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.183 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 203.2235 +MS$FOCUSED_ION: PRECURSOR_M/Z 203.223 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 5337166 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-03fr-2910000000-dd38a30a968e203ddbdf +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0393 C3H5+ 1 41.0386 17.46 + 56.0493 C3H6N+ 1 56.0495 -2.45 + 58.0665 C3H8N+ 1 58.0651 24.28 + 62.0597 H6N4+ 1 62.0587 16.5 + 70.0655 C4H8N+ 1 70.0651 5.34 + 72.082 C4H10N+ 1 72.0808 17.08 + 75.0931 C3H11N2+ 1 75.0917 19.07 + 84.0821 C5H10N+ 1 84.0808 16.28 + 98.097 C6H12N+ 1 98.0964 6.32 + 102.0915 C3H10N4+ 1 102.09 15.09 + 103.0956 C3H11N4+ 1 103.0978 -21.57 + 112.1134 C7H14N+ 1 112.1121 11.56 + 127.1233 C7H15N2+ 1 127.123 2.18 + 129.1402 C7H17N2+ 1 129.1386 12.54 + 203.2258 C10H27N4+ 1 203.223 13.51 +PK$NUM_PEAK: 15 +PK$PEAK: m/z int. rel.int. + 41.0393 406.4 1 + 56.0493 767.3 2 + 58.0665 28320.4 100 + 62.0597 288.4 1 + 70.0655 1830.4 6 + 72.082 17076 60 + 75.0931 315.1 1 + 84.0821 72405.6 257 + 98.097 495.2 1 + 102.0915 1191.8 4 + 103.0956 466.2 1 + 112.1134 280618.2 999 + 127.1233 709 2 + 129.1402 248011.2 882 + 203.2258 82301 292 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P104701_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P104701_FB57.txt new file mode 100644 index 00000000000..cc0ad6e7638 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P104701_FB57.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P104701_FB57 +RECORD_TITLE: SPERMINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1047 +CH$NAME: SPERMINE +CH$NAME: N,N`-bis(3-aminopropyl)butane-1,4-diamine +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H26N4 +CH$EXACT_MASS: 202.21575 +CH$SMILES: NCCCNCCCCNCCCN +CH$IUPAC: InChI=1S/C10H26N4/c11-5-3-9-13-7-1-2-8-14-10-4-6-12/h13-14H,1-12H2 +CH$LINK: CAS 71-44-3 +CH$LINK: CHEBI 15746 +CH$LINK: KEGG C00750 +CH$LINK: PUBCHEM CID:1103 +CH$LINK: INCHIKEY PFNFFQXMRSDOHW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1072 +CH$LINK: COMPTOX DTXSID9058781 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-997 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.561 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 203.2231 +MS$FOCUSED_ION: PRECURSOR_M/Z 203.223 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 561543 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-03di-8900000000-a8adcaf21a1f6fa3d321 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0492 C2H6N+ 1 44.0495 -7.06 + 56.0505 C3H6N+ 1 56.0495 18.22 + 67.0536 C5H7+ 1 67.0542 -8.86 + 68.0497 C4H6N+ 1 68.0495 3.13 + 69.0582 C4H7N+ 1 69.0573 12.33 + 70.0665 C4H8N+ 1 70.0651 19.23 + 73.171 C2H21N2+ 1 73.1699 14.68 + 82.0667 C5H8N+ 1 82.0651 18.94 + 98.0965 C6H12N+ 1 98.0964 1.09 + 100.1132 C6H14N+ 1 100.1121 11.4 + 112.114 C7H14N+ 1 112.1121 17.58 + 114.0356 C8H4N+ 1 114.0338 15.88 + 129.1356 C7H17N2+ 1 129.1386 -23.05 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 44.0492 261.4 53 + 56.0505 1511.7 311 + 67.0536 262.2 54 + 68.0497 35 7 + 69.0582 97.3 20 + 70.0665 2036.8 419 + 73.171 36.1 7 + 82.0667 207.5 42 + 98.0965 188.4 38 + 100.1132 114.8 23 + 112.114 4846.7 999 + 114.0356 6.1 1 + 129.1356 57 11 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P105003_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P105003_EF88.txt new file mode 100644 index 00000000000..a895e28fb07 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P105003_EF88.txt @@ -0,0 +1,61 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P105003_EF88 +RECORD_TITLE: VALINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1050 +CH$NAME: VALINE +CH$NAME: (2S)-2-amino-3-methylbutanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H11NO2 +CH$EXACT_MASS: 117.07898 +CH$SMILES: CC(C)[C@H](N)C(O)=O +CH$IUPAC: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 +CH$LINK: CAS 72-18-4 +CH$LINK: CHEBI 16414 +CH$LINK: KEGG D00039 +CH$LINK: PUBCHEM CID:6287 +CH$LINK: INCHIKEY KZSNJWFQEVHDMF-BYPYZUCNSA-N +CH$LINK: CHEMSPIDER 6050 +CH$LINK: COMPTOX DTXSID40883233 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-999 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.594 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 118.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 62120 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a4i-9000000000-8c8a7de1eca2f6977014 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0335 C2H4N+ 1 42.0338 -8.57 + 57.0582 C3H7N+ 1 57.0573 15.26 + 58.0659 C3H8N+ 1 58.0651 14.07 + 59.0737 C3H9N+ 1 59.073 12.24 + 72.0796 C4H10N+ 1 72.0808 -16.05 + 118.086 C5H12NO2+ 1 118.0863 -1.97 +PK$NUM_PEAK: 6 +PK$PEAK: m/z int. rel.int. + 42.0335 88.9 22 + 57.0582 320.9 82 + 58.0659 3886 999 + 59.0737 1610.4 413 + 72.0796 580.1 149 + 118.086 647.6 166 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P105003_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P105003_F638.txt new file mode 100644 index 00000000000..84d3ef8e83e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P105003_F638.txt @@ -0,0 +1,63 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P105003_F638 +RECORD_TITLE: VALINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1050 +CH$NAME: VALINE +CH$NAME: (2S)-2-amino-3-methylbutanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H11NO2 +CH$EXACT_MASS: 117.07898 +CH$SMILES: CC(C)[C@H](N)C(O)=O +CH$IUPAC: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 +CH$LINK: CAS 72-18-4 +CH$LINK: CHEBI 16414 +CH$LINK: KEGG D00039 +CH$LINK: PUBCHEM CID:6287 +CH$LINK: INCHIKEY KZSNJWFQEVHDMF-BYPYZUCNSA-N +CH$LINK: CHEMSPIDER 6050 +CH$LINK: COMPTOX DTXSID40883233 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-991 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.563 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 118.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 71435 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0aor-9400000000-56a353e75d89f11f1cb4 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0504 C2H6N+ 1 44.0495 21.45 + 53.0399 C4H5+ 1 53.0386 24.61 + 55.0553 C4H7+ 1 55.0542 18.74 + 58.0658 C3H8N+ 1 58.0651 11.09 + 59.0736 C3H9N+ 1 59.073 11.16 + 72.0806 C4H10N+ 1 72.0808 -2.73 + 118.0853 C5H12NO2+ 1 118.0863 -8.42 +PK$NUM_PEAK: 7 +PK$PEAK: m/z int. rel.int. + 44.0504 169.1 53 + 53.0399 52.6 16 + 55.0553 581.3 182 + 58.0658 1941.8 609 + 59.0736 1996.1 626 + 72.0806 1289.4 404 + 118.0853 3181.5 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P105003_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P105003_FB57.txt new file mode 100644 index 00000000000..3d1c0ddbfb5 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P105003_FB57.txt @@ -0,0 +1,57 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P105003_FB57 +RECORD_TITLE: VALINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1050 +CH$NAME: VALINE +CH$NAME: (2S)-2-amino-3-methylbutanoic acid +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H11NO2 +CH$EXACT_MASS: 117.07898 +CH$SMILES: CC(C)[C@H](N)C(O)=O +CH$IUPAC: InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1 +CH$LINK: CAS 72-18-4 +CH$LINK: CHEBI 16414 +CH$LINK: KEGG D00039 +CH$LINK: PUBCHEM CID:6287 +CH$LINK: INCHIKEY KZSNJWFQEVHDMF-BYPYZUCNSA-N +CH$LINK: CHEMSPIDER 6050 +CH$LINK: COMPTOX DTXSID40883233 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 42-941 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.564 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 118.0863 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 41802 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a4i-9000000000-6a7f7a32cb727ae7226a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 44.0496 C2H6N+ 1 44.0495 2.46 + 53.0385 C4H5+ 1 53.0386 -2.2 + 56.0487 C3H6N+ 1 56.0495 -14.31 + 59.0719 C3H9N+ 1 59.073 -18.43 +PK$NUM_PEAK: 4 +PK$PEAK: m/z int. rel.int. + 44.0496 118.6 243 + 53.0385 117.2 240 + 56.0487 486.8 999 + 59.0719 160.4 329 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P105206_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P105206_EF88.txt new file mode 100644 index 00000000000..fd4058dfef7 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P105206_EF88.txt @@ -0,0 +1,51 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P105206_EF88 +RECORD_TITLE: XANTHINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1052 +CH$NAME: XANTHINE +CH$NAME: 3,7-dihydropurine-2,6-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H4N4O2 +CH$EXACT_MASS: 152.03343 +CH$SMILES: O=C1NC2=C(NC=N2)C(=O)N1 +CH$IUPAC: InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11) +CH$LINK: CAS 69-89-6 +CH$LINK: CHEBI 17712 +CH$LINK: KEGG C00385 +CH$LINK: PUBCHEM CID:1188 +CH$LINK: INCHIKEY LRFVTYWOQMYALW-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 1151 +CH$LINK: COMPTOX DTXSID4035120 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-998 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.532 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 153.0407 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 9542 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-0900000000-73e0c56a38d16f05383d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 135.03 C5H3N4O+ 1 135.0301 -0.85 +PK$NUM_PEAK: 1 +PK$PEAK: m/z int. rel.int. + 135.03 11.2 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P105303_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P105303_FB57.txt new file mode 100644 index 00000000000..eac2b158f3b --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P105303_FB57.txt @@ -0,0 +1,114 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P105303_FB57 +RECORD_TITLE: XANTHOSINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1053 +CH$NAME: XANTHOSINE +CH$NAME: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H12N4O6 +CH$EXACT_MASS: 284.07568 +CH$SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(O)N=C2O +CH$IUPAC: InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 +CH$LINK: CAS 146-80-5 +CH$LINK: CHEBI 18107 +CH$LINK: KEGG C01762 +CH$LINK: PUBCHEM CID:64959 +CH$LINK: INCHIKEY UBORTCNDUKBEOP-UUOKFMHZSA-N +CH$LINK: CHEMSPIDER 58484 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-971 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.182 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 202.1801 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.083 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 87611 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-000i-4900000000-19747e308f0e73b86ade +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0173 C2H2N+ 1 40.0182 -22.25 + 41.0388 C3H5+ 1 41.0386 6.3 + 53.0232 H5O3+ 1 53.0233 -1.34 + 53.9981 C2NO+ 1 53.9974 11.32 + 58.0649 C3H8N+ 1 58.0651 -3.86 + 59.994 N2O2+ 1 59.9954 -23.19 + 61.0298 C2H5O2+ 1 61.0284 23.61 + 68.0127 C3H2NO+ 2 68.0131 -5.95 + 69.0345 C4H5O+ 1 69.0335 15.05 + 71.0126 C3H3O2+ 2 71.0128 -2.25 + 81.0088 C3HN2O+ 1 81.0083 5.71 + 81.0661 CH9N2O2+ 1 81.0659 2.45 + 82.0407 C5H6O+ 2 82.0413 -7.6 + 83.0256 C3H3N2O+ 1 83.024 19.95 + 85.0294 C4H5O2+ 1 85.0284 12.19 + 85.0661 C5H9O+ 1 85.0648 15.65 + 85.9989 CN3O2+ 2 85.9985 4.56 + 91.0521 C2H7N2O2+ 2 91.0502 20.58 + 93.0065 CH3NO4+ 2 93.0057 9.29 + 93.0905 C4H13O2+ 2 93.091 -5.84 + 97.0588 CH9N2O3+ 1 97.0608 -20.7 + 98.098 C6H12N+ 1 98.0964 16.14 + 105.0637 H11NO5+ 2 105.0632 4.67 + 108.0188 C4H2N3O+ 3 108.0192 -3.89 + 110.0355 C4H4N3O+ 2 110.0349 5.11 + 114.0098 C8H2O+ 2 114.01 -2.1 + 121.0181 C6H3NO2+ 1 121.0158 18.95 + 135.0284 C4H7O5+ 4 135.0288 -2.97 + 136.0146 C5H2N3O2+ 3 136.0142 3.38 + 137.0418 C2H7N3O4+ 2 137.0431 -9.81 + 138.0514 C2H8N3O4+ 3 138.0509 3.03 + 153.0389 C4H9O6+ 4 153.0394 -2.71 + 154.067 C2H10N4O4+ 1 154.0697 -17.15 +PK$NUM_PEAK: 33 +PK$PEAK: m/z int. rel.int. + 40.0173 214.4 65 + 41.0388 347.1 106 + 53.0232 150.6 46 + 53.9981 43 13 + 58.0649 53.6 16 + 59.994 13.4 4 + 61.0298 38 11 + 68.0127 71 21 + 69.0345 816.4 250 + 71.0126 281.9 86 + 81.0088 397.4 122 + 81.0661 66.1 20 + 82.0407 235 72 + 83.0256 22.9 7 + 85.0294 65.9 20 + 85.0661 15.2 4 + 85.9989 21.1 6 + 91.0521 26 8 + 93.0065 172 52 + 93.0905 15.8 4 + 97.0588 33.4 10 + 98.098 73.2 22 + 105.0637 89 27 + 108.0188 211.6 65 + 110.0355 1266.4 389 + 114.0098 74 22 + 121.0181 115 35 + 135.0284 195 59 + 136.0146 3250.3 999 + 137.0418 15 4 + 138.0514 13 4 + 153.0389 552.4 169 + 154.067 37.4 11 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P105304_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P105304_EF88.txt new file mode 100644 index 00000000000..d0538fbdce4 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P105304_EF88.txt @@ -0,0 +1,110 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P105304_EF88 +RECORD_TITLE: XANTHOSINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.14 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1053 +CH$NAME: XANTHOSINE +CH$NAME: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H12N4O6 +CH$EXACT_MASS: 284.07568 +CH$SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(O)N=C2O +CH$IUPAC: InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 +CH$LINK: CAS 146-80-5 +CH$LINK: CHEBI 18107 +CH$LINK: KEGG C01762 +CH$LINK: PUBCHEM CID:64959 +CH$LINK: INCHIKEY UBORTCNDUKBEOP-UUOKFMHZSA-N +CH$LINK: CHEMSPIDER 58484 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-966 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.185 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 202.1801 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.083 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 127872 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udi-5900000000-6b51f1d1c45f00bf1aea +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 41.0376 C3H5+ 1 41.0386 -24.63 + 43.0166 HN3+ 1 43.0165 3.44 + 45.033 C2H5O+ 2 45.0335 -11.87 + 49.0274 CH5O2+ 1 49.0284 -20.69 + 55.0192 C3H3O+ 1 55.0178 24.36 + 57.0339 C3H5O+ 1 57.0335 6.53 + 59.0487 C3H7O+ 2 59.0491 -6.88 + 60.0822 C3H10N+ 1 60.0808 23.22 + 61.0293 C2H5O2+ 1 61.0284 14.13 + 69.0662 H9N2O2+ 1 69.0659 5.59 + 71.0856 C5H11+ 1 71.0855 0.66 + 73.0286 C3H5O2+ 2 73.0284 2.1 + 76.0171 C5H2N+ 2 76.0182 -14.63 + 79.0528 C6H7+ 1 79.0542 -17.9 + 82.0356 H6N2O3+ 1 82.0373 -20.91 + 85.0283 C4H5O2+ 2 85.0284 -1.07 + 87.0452 C4H7O2+ 1 87.0441 13.04 + 97.0277 C3H3N3O+ 2 97.0271 6.61 + 101.0549 H9N2O4+ 1 101.0557 -7.28 + 103.0536 C8H7+ 1 103.0542 -5.98 + 110.0353 C4H4N3O+ 2 110.0349 3.88 + 112.0482 CH8N2O4+ 2 112.0479 2.71 + 115.041 C8H5N+ 2 115.0417 -5.54 + 117.0763 C2H13O5+ 4 117.0757 4.48 + 133.0505 C6H5N4+ 4 133.0509 -2.71 + 136.014 C5H2N3O2+ 3 136.0142 -1.09 + 139.0275 C6H5NO3+ 3 139.0264 8.09 + 153.0421 C7H7NO3+ 4 153.042 0.16 + 154.0982 C7H12N3O+ 1 154.0975 4.29 + 155.0303 C2H7N2O6+ 3 155.0299 2.82 + 213.0802 C4H13N4O6+ 2 213.083 -12.74 +PK$NUM_PEAK: 31 +PK$PEAK: m/z int. rel.int. + 41.0376 81.8 11 + 43.0166 431 60 + 45.033 191.3 26 + 49.0274 114.1 15 + 55.0192 1527.7 213 + 57.0339 1373.1 192 + 59.0487 195.7 27 + 60.0822 85 11 + 61.0293 337.1 47 + 69.0662 203.9 28 + 71.0856 158.3 22 + 73.0286 478.1 66 + 76.0171 18.6 2 + 79.0528 43.4 6 + 82.0356 119.1 16 + 85.0283 444.8 62 + 87.0452 389.1 54 + 97.0277 281.7 39 + 101.0549 32.8 4 + 103.0536 119 16 + 110.0353 342.7 47 + 112.0482 17.6 2 + 115.041 299 41 + 117.0763 39 5 + 133.0505 396.9 55 + 136.014 1470.4 205 + 139.0275 12.3 1 + 153.0421 7136.8 999 + 154.0982 41.3 5 + 155.0303 13 1 + 213.0802 94.9 13 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P105304_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P105304_F638.txt new file mode 100644 index 00000000000..e58681e4414 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P105304_F638.txt @@ -0,0 +1,102 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P105304_F638 +RECORD_TITLE: XANTHOSINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.13 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 1053 +CH$NAME: XANTHOSINE +CH$NAME: 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purine-2,6-dione +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C10H12N4O6 +CH$EXACT_MASS: 284.07568 +CH$SMILES: OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=NC2=C1N=C(O)N=C2O +CH$IUPAC: InChI=1S/C10H12N4O6/c15-1-3-5(16)6(17)9(20-3)14-2-11-4-7(14)12-10(19)13-8(4)18/h2-3,5-6,9,15-17H,1H2,(H2,12,13,18,19)/t3-,5-,6-,9-/m1/s1 +CH$LINK: CAS 146-80-5 +CH$LINK: CHEBI 18107 +CH$LINK: KEGG C01762 +CH$LINK: PUBCHEM CID:64959 +CH$LINK: INCHIKEY UBORTCNDUKBEOP-UUOKFMHZSA-N +CH$LINK: CHEMSPIDER 58484 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 41-978 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.188 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 202.1799 +MS$FOCUSED_ION: PRECURSOR_M/Z 285.083 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 162110 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udi-2900000000-c08d18bcbe057e0ae774 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 43.0168 HN3+ 2 43.0165 7.81 + 45.0334 C2H5O+ 1 45.0335 -2.36 + 55.0171 CHN3+ 2 55.0165 10.39 + 57.0332 C3H5O+ 2 57.0335 -5.66 + 59.0469 CH5N3+ 1 59.0478 -15.45 + 61.0285 C2H5O2+ 2 61.0284 2.01 + 69.0329 C4H5O+ 2 69.0335 -8.02 + 71.0868 C5H11+ 1 71.0855 18.39 + 73.0264 CH3N3O+ 1 73.0271 -8.44 + 80.0224 H4N2O3+ 2 80.0216 9.33 + 85.0276 C2H3N3O+ 2 85.0271 6.57 + 87.0435 C4H7O2+ 2 87.0441 -6.8 + 97.0268 C3H3N3O+ 2 97.0271 -2.46 + 103.0379 C2H5N3O2+ 2 103.0376 2.51 + 110.0337 C4H4N3O+ 3 110.0349 -11.12 + 111.0254 H5N3O4+ 2 111.0275 -18.73 + 115.0345 H7N2O5+ 1 115.0349 -4.14 + 131.0818 C5H11N2O2+ 2 131.0815 1.95 + 133.0478 C3H7N3O3+ 4 133.0482 -2.75 + 136.0114 C2H4N2O5+ 2 136.0115 -0.56 + 149.0803 C6H13O4+ 5 149.0808 -3.48 + 153.0379 C2H7N3O5+ 3 153.038 -0.98 + 154.0989 C7H12N3O+ 1 154.0975 9.37 + 159.073 CH11N4O5+ 3 159.0724 3.73 + 206.9988 C8H3N2O5+ 1 207.0036 -23.38 + 213.0694 C8H11N3O4+ 1 213.0744 -23.37 + 251.0444 C9H7N4O5+ 1 251.0411 13.27 +PK$NUM_PEAK: 27 +PK$PEAK: m/z int. rel.int. + 43.0168 113.1 9 + 45.0334 200.2 16 + 55.0171 659.7 53 + 57.0332 568.3 45 + 59.0469 98.5 7 + 61.0285 202.6 16 + 69.0329 510 41 + 71.0868 30.6 2 + 73.0264 740 59 + 80.0224 62 4 + 85.0276 1120.8 90 + 87.0435 115.3 9 + 97.0268 246.1 19 + 103.0379 201.2 16 + 110.0337 316.2 25 + 111.0254 86.2 6 + 115.0345 966 77 + 131.0818 74 5 + 133.0478 1231.4 99 + 136.0114 871 70 + 149.0803 61 4 + 153.0379 12412 999 + 154.0989 36.1 2 + 159.073 73.6 5 + 206.9988 29.1 2 + 213.0694 94.3 7 + 251.0444 49.9 4 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P200101_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P200101_EF88.txt new file mode 100644 index 00000000000..82a175a9f61 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P200101_EF88.txt @@ -0,0 +1,81 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P200101_EF88 +RECORD_TITLE: 5-METHYLCYTOSINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.19 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 2001 +CH$NAME: 5-METHYLCYTOSINE +CH$NAME: 6-amino-5-methyl-1H-pyrimidin-2-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H7N3O +CH$EXACT_MASS: 125.0589 +CH$SMILES: CC1=C(N)NC(=O)N=C1 +CH$IUPAC: InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) +CH$LINK: CAS 554-01-8 +CH$LINK: CHEBI 27551 +CH$LINK: KEGG C02376 +CH$LINK: PUBCHEM CID:65040 +CH$LINK: INCHIKEY LRSASMSXMSNRBT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 58551 +CH$LINK: COMPTOX DTXSID50203948 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-991 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.214 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 126.0672 +MS$FOCUSED_ION: PRECURSOR_M/Z 126.0662 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 4836048 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0a59-9300000000-21c922ced5f30185c868 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0172 C2H2N+ 1 40.0182 -23.86 + 41.0265 C2H3N+ 1 41.026 11.81 + 42.0331 C2H4N+ 1 42.0338 -17.27 + 43.029 CH3N2+ 1 43.0291 -2.85 + 44.0122 CH2NO+ 1 44.0131 -20.65 + 54.0333 C3H4N+ 1 54.0338 -9.6 + 56.0487 C3H6N+ 1 56.0495 -13.03 + 64.0183 C4H2N+ 1 64.0182 1.73 + 66.0323 C4H4N+ 1 66.0338 -22.74 + 68.0245 C2H2N3+ 2 68.0243 2.52 + 69.0074 C2HN2O+ 1 69.0083 -13.82 + 71.0225 C2H3N2O+ 1 71.024 -21.25 + 81.043 C4H5N2+ 1 81.0447 -20.79 + 82.0272 C4H4NO+ 1 82.0287 -19.29 + 83.0587 C4H7N2+ 1 83.0604 -20.03 + 109.0371 C5H5N2O+ 1 109.0396 -23.72 +PK$NUM_PEAK: 16 +PK$PEAK: m/z int. rel.int. + 40.0172 466.1 3 + 41.0265 209.7 1 + 42.0331 517.8 3 + 43.029 2374.8 17 + 44.0122 2903 21 + 54.0333 92944 684 + 56.0487 76502.8 563 + 64.0183 171.4 1 + 66.0323 5346.7 39 + 68.0245 230.3 1 + 69.0074 2045.8 15 + 71.0225 10399.9 76 + 81.043 64013.4 471 + 82.0272 32310 238 + 83.0587 75340.2 555 + 109.0371 135593.2 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P200101_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P200101_F638.txt new file mode 100644 index 00000000000..cd6701727c4 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P200101_F638.txt @@ -0,0 +1,71 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P200101_F638 +RECORD_TITLE: 5-METHYLCYTOSINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.19 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 2001 +CH$NAME: 5-METHYLCYTOSINE +CH$NAME: 6-amino-5-methyl-1H-pyrimidin-2-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H7N3O +CH$EXACT_MASS: 125.0589 +CH$SMILES: CC1=C(N)NC(=O)N=C1 +CH$IUPAC: InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) +CH$LINK: CAS 554-01-8 +CH$LINK: CHEBI 27551 +CH$LINK: KEGG C02376 +CH$LINK: PUBCHEM CID:65040 +CH$LINK: INCHIKEY LRSASMSXMSNRBT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 58551 +CH$LINK: COMPTOX DTXSID50203948 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-996 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.185 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 126.0664 +MS$FOCUSED_ION: PRECURSOR_M/Z 126.0662 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 6593016 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-004i-2900000000-ce1507655ef41fc6051f +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 54.0335 C3H4N+ 1 54.0338 -5.59 + 56.0491 C3H6N+ 1 56.0495 -7.15 + 66.0326 C4H4N+ 1 66.0338 -17.88 + 69.0092 C2HN2O+ 1 69.0083 12.04 + 71.0236 C2H3N2O+ 1 71.024 -5.49 + 81.0433 C4H5N2+ 1 81.0447 -17.38 + 82.0275 C4H4NO+ 1 82.0287 -15.62 + 83.0592 C4H7N2+ 1 83.0604 -14.21 + 108.0537 C5H6N3+ 1 108.0556 -18.04 + 109.0377 C5H5N2O+ 1 109.0396 -18.2 + 126.0637 C5H8N3O+ 1 126.0662 -19.99 +PK$NUM_PEAK: 11 +PK$PEAK: m/z int. rel.int. + 54.0335 25202.6 49 + 56.0491 38866.3 75 + 66.0326 2491.6 4 + 69.0092 730.2 1 + 71.0236 5475.7 10 + 81.0433 36908.9 71 + 82.0275 17485 34 + 83.0592 67896.1 132 + 108.0537 67208.6 130 + 109.0377 131175.8 255 + 126.0637 513406 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P200101_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P200101_FB57.txt new file mode 100644 index 00000000000..ae9b17dfd39 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P200101_FB57.txt @@ -0,0 +1,83 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P200101_FB57 +RECORD_TITLE: 5-METHYLCYTOSINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.19 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 2001 +CH$NAME: 5-METHYLCYTOSINE +CH$NAME: 6-amino-5-methyl-1H-pyrimidin-2-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C5H7N3O +CH$EXACT_MASS: 125.0589 +CH$SMILES: CC1=C(N)NC(=O)N=C1 +CH$IUPAC: InChI=1S/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9) +CH$LINK: CAS 554-01-8 +CH$LINK: CHEBI 27551 +CH$LINK: KEGG C02376 +CH$LINK: PUBCHEM CID:65040 +CH$LINK: INCHIKEY LRSASMSXMSNRBT-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 58551 +CH$LINK: COMPTOX DTXSID50203948 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-988 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.183 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 126.0665 +MS$FOCUSED_ION: PRECURSOR_M/Z 126.0662 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 691716 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0udi-9000000000-ca053bfcdb21a8d7e94d +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0187 C2H2N+ 1 40.0182 14.09 + 41.0268 C2H3N+ 1 41.026 18.57 + 43.0295 CH3N2+ 1 43.0291 9.77 + 51.0107 C3HN+ 1 51.0104 6.79 + 52.019 C3H2N+ 1 52.0182 15.53 + 54.0342 C3H4N+ 1 54.0338 7.4 + 56.0496 C3H6N+ 1 56.0495 2.98 + 64.0181 C4H2N+ 1 64.0182 -1.27 + 66.0332 C4H4N+ 1 66.0338 -8.9 + 68.023 C2H2N3+ 1 68.0243 -18.9 + 69.008 C2HN2O+ 1 69.0083 -4.43 + 71.0241 C2H3N2O+ 1 71.024 1.86 + 81.0436 C4H5N2+ 1 81.0447 -13.79 + 82.0283 C4H4NO+ 1 82.0287 -4.85 + 83.0594 C4H7N2+ 1 83.0604 -11.54 + 109.0387 C5H5N2O+ 1 109.0396 -8.32 + 126.0683 C5H8N3O+ 1 126.0662 16.72 +PK$NUM_PEAK: 17 +PK$PEAK: m/z int. rel.int. + 40.0187 1943.1 39 + 41.0268 879.4 17 + 43.0295 4878.5 98 + 51.0107 242.2 4 + 52.019 2175.2 43 + 54.0342 49551.6 999 + 56.0496 14722.9 296 + 64.0181 712.7 14 + 66.0332 1627.3 32 + 68.023 494.6 9 + 69.008 1865 37 + 71.0241 1796.9 36 + 81.0436 5718.9 115 + 82.0283 2349.3 47 + 83.0594 1776.3 35 + 109.0387 3561.9 71 + 126.0683 183.1 3 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P200201_EF88.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P200201_EF88.txt new file mode 100644 index 00000000000..60620b30da9 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P200201_EF88.txt @@ -0,0 +1,75 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P200201_EF88 +RECORD_TITLE: CYTOSINE; LC-ESI-QTOF; MS2; CE: 20eV; R=5000; [M+H]+ +DATE: 2021.12.19 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 2002 +CH$NAME: CYTOSINE +CH$NAME: 6-amino-1H-pyrimidin-2-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C4H5N3O +CH$EXACT_MASS: 111.0433 +CH$SMILES: NC1=CC=NC(=O)N1 +CH$IUPAC: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) +CH$LINK: CAS 71-30-7 +CH$LINK: CHEBI 16040 +CH$LINK: KEGG C00380 +CH$LINK: PUBCHEM CID:597 +CH$LINK: INCHIKEY OPTASPLRGRRNAP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 577 +CH$LINK: COMPTOX DTXSID4044456 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-996 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.636 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 112.0505 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 252081 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-0295-9100000000-25e21b7053a1ca42c05a +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0182 C2H2N+ 1 40.0182 1.08 + 42.0341 C2H4N+ 1 42.0338 7.3 + 44.0136 CH2NO+ 1 44.0131 11.22 + 52.0179 C3H2N+ 1 52.0182 -4.59 + 55.0159 CHN3+ 1 55.0165 -11.18 + 67.0285 C3H3N2+ 1 67.0291 -9.13 + 68.0123 C3H2NO+ 1 68.0131 -11.86 + 69.0437 C3H5N2+ 1 69.0447 -14.43 + 71.0243 C2H3N2O+ 1 71.024 4.92 + 85.0384 C3H5N2O+ 1 85.0396 -14.68 + 94.0387 C4H4N3+ 1 94.04 -13.57 + 95.0231 C4H3N2O+ 1 95.024 -9.62 + 112.0484 C4H6N3O+ 1 112.0505 -19.33 +PK$NUM_PEAK: 13 +PK$PEAK: m/z int. rel.int. + 40.0182 2055.3 187 + 42.0341 2371.7 215 + 44.0136 78.1 7 + 52.0179 2863.7 260 + 55.0159 55.5 5 + 67.0285 2545.9 231 + 68.0123 2712.4 246 + 69.0437 2366 215 + 71.0243 544 49 + 85.0384 189.4 17 + 94.0387 2975.5 270 + 95.0231 10971.3 999 + 112.0484 6150.3 560 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P200201_F638.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P200201_F638.txt new file mode 100644 index 00000000000..d47c0cdd250 --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P200201_F638.txt @@ -0,0 +1,73 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P200201_F638 +RECORD_TITLE: CYTOSINE; LC-ESI-QTOF; MS2; CE: 10eV; R=5000; [M+H]+ +DATE: 2021.12.19 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 2002 +CH$NAME: CYTOSINE +CH$NAME: 6-amino-1H-pyrimidin-2-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C4H5N3O +CH$EXACT_MASS: 111.0433 +CH$SMILES: NC1=CC=NC(=O)N1 +CH$IUPAC: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) +CH$LINK: CAS 71-30-7 +CH$LINK: CHEBI 16040 +CH$LINK: KEGG C00380 +CH$LINK: PUBCHEM CID:597 +CH$LINK: INCHIKEY OPTASPLRGRRNAP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 577 +CH$LINK: COMPTOX DTXSID4044456 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-993 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.219 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 112.0512 +MS$FOCUSED_ION: PRECURSOR_M/Z 112.0505 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 8334869 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-03di-7900000000-15937d304c33d5c4a7d8 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 40.0183 C2H2N+ 1 40.0182 2.39 + 42.0337 C2H4N+ 1 42.0338 -2.23 + 43.0291 CH3N2+ 1 43.0291 0.14 + 44.0133 CH2NO+ 1 44.0131 4.59 + 52.0179 C3H2N+ 1 52.0182 -4.42 + 67.0285 C3H3N2+ 1 67.0291 -8.75 + 68.0124 C3H2NO+ 1 68.0131 -9.85 + 69.0441 C3H5N2+ 1 69.0447 -9.18 + 71.0228 C2H3N2O+ 1 71.024 -17.37 + 94.0385 C4H4N3+ 1 94.04 -15.73 + 95.0228 C4H3N2O+ 1 95.024 -13.01 + 112.0489 C4H6N3O+ 1 112.0505 -14.2 +PK$NUM_PEAK: 12 +PK$PEAK: m/z int. rel.int. + 40.0183 8353.1 13 + 42.0337 17866.5 28 + 43.0291 1887.6 3 + 44.0133 870.8 1 + 52.0179 17646.7 28 + 67.0285 26631.7 42 + 68.0124 28196.5 45 + 69.0441 70658.4 113 + 71.0228 5261.9 8 + 94.0385 68001.8 109 + 95.0228 241315.8 387 + 112.0489 621443.3 999 +// diff --git a/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P200203_FB57.txt b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P200203_FB57.txt new file mode 100644 index 00000000000..5320f845a1e --- /dev/null +++ b/Antwerp_Univ/MSBNK-Antwerp_Univ-METOX_P200203_FB57.txt @@ -0,0 +1,67 @@ +ACCESSION: MSBNK-Antwerp_Univ-METOX_P200203_FB57 +RECORD_TITLE: CYTOSINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+ +DATE: 2021.12.19 +AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium +LICENSE: CC BY +COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium +COMMENT: CONFIDENCE Standard compound +COMMENT: INTERNAL_ID 2002 +CH$NAME: CYTOSINE +CH$NAME: 6-amino-1H-pyrimidin-2-one +CH$COMPOUND_CLASS: N/A; Metabolomics Standard +CH$FORMULA: C4H5N3O +CH$EXACT_MASS: 111.0433 +CH$SMILES: NC1=CC=NC(=O)N1 +CH$IUPAC: InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8) +CH$LINK: CAS 71-30-7 +CH$LINK: CHEBI 16040 +CH$LINK: KEGG C00380 +CH$LINK: PUBCHEM CID:597 +CH$LINK: INCHIKEY OPTASPLRGRRNAP-UHFFFAOYSA-N +CH$LINK: CHEMSPIDER 577 +CH$LINK: COMPTOX DTXSID4044456 +AC$INSTRUMENT: Agilent 6530 QTOF +AC$INSTRUMENT_TYPE: LC-ESI-QTOF +AC$MASS_SPECTROMETRY: MS_TYPE MS2 +AC$MASS_SPECTROMETRY: ION_MODE POSITIVE +AC$MASS_SPECTROMETRY: IONIZATION ESI +AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID +AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV +AC$MASS_SPECTROMETRY: RESOLUTION 5000 +AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-993 +AC$CHROMATOGRAPHY: COLUMN_NAME N/A +AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic +AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min +AC$CHROMATOGRAPHY: RETENTION_TIME 0.601 min +AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol +AC$CHROMATOGRAPHY: SOLVENT B acetonitrile +MS$FOCUSED_ION: BASE_PEAK 121.0508 +MS$FOCUSED_ION: PRECURSOR_M/Z 112.0505 +MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_INTENSITY 114065 +MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 +MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included +MS$DATA_PROCESSING: WHOLE RMassBank 3.4.0 +PK$SPLASH: splash10-014l-9000000000-ab61d78d93b9eed434b5 +PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) + 42.0342 C2H4N+ 1 42.0338 8.41 + 44.0136 CH2NO+ 1 44.0131 11.8 + 51.0111 C3HN+ 1 51.0104 13.9 + 67.0295 C3H3N2+ 1 67.0291 6.85 + 68.013 C3H2NO+ 1 68.0131 -0.84 + 69.0448 C3H5N2+ 1 69.0447 1.1 + 71.0233 C2H3N2O+ 1 71.024 -9.82 + 94.0386 C4H4N3+ 1 94.04 -14.99 + 95.0231 C4H3N2O+ 1 95.024 -9.36 +PK$NUM_PEAK: 9 +PK$PEAK: m/z int. rel.int. + 42.0342 1351.2 999 + 44.0136 399.1 295 + 51.0111 217.3 160 + 67.0295 1057.4 781 + 68.013 916.1 677 + 69.0448 79.3 58 + 71.0233 60.7 44 + 94.0386 61.3 45 + 95.0231 567.2 419 +// From eabde2cf71ef4ab99a69999441c9990919980bbd Mon Sep 17 00:00:00 2001 From: Michele Stravs Date: Fri, 25 Aug 2023 17:13:09 +0200 Subject: [PATCH 20/24] fixed PUBLICATION entry in some Eawag records --- Eawag/MSBNK-Eawag-EQ377251.txt | 2 +- Eawag/MSBNK-Eawag-EQ377252.txt | 2 +- Eawag/MSBNK-Eawag-EQ377253.txt | 2 +- Eawag/MSBNK-Eawag-EQ377254.txt | 2 +- Eawag/MSBNK-Eawag-EQ377255.txt | 2 +- Eawag/MSBNK-Eawag-EQ377256.txt | 2 +- Eawag/MSBNK-Eawag-EQ377257.txt | 2 +- Eawag/MSBNK-Eawag-EQ377258.txt | 2 +- Eawag/MSBNK-Eawag-EQ377259.txt | 2 +- Eawag/MSBNK-Eawag-EQ381951.txt | 2 +- Eawag/MSBNK-Eawag-EQ381952.txt | 2 +- Eawag/MSBNK-Eawag-EQ381953.txt | 2 +- Eawag/MSBNK-Eawag-EQ381954.txt | 2 +- Eawag/MSBNK-Eawag-EQ381955.txt | 2 +- Eawag/MSBNK-Eawag-EQ381956.txt | 2 +- Eawag/MSBNK-Eawag-EQ381957.txt | 2 +- Eawag/MSBNK-Eawag-EQ381958.txt | 2 +- Eawag/MSBNK-Eawag-EQ381959.txt | 2 +- Eawag/MSBNK-Eawag-EQ383651.txt | 2 +- Eawag/MSBNK-Eawag-EQ383652.txt | 2 +- Eawag/MSBNK-Eawag-EQ383653.txt | 2 +- Eawag/MSBNK-Eawag-EQ383654.txt | 2 +- Eawag/MSBNK-Eawag-EQ383655.txt | 2 +- Eawag/MSBNK-Eawag-EQ383656.txt | 2 +- Eawag/MSBNK-Eawag-EQ383657.txt | 2 +- Eawag/MSBNK-Eawag-EQ383658.txt | 2 +- Eawag/MSBNK-Eawag-EQ383659.txt | 2 +- Eawag/MSBNK-Eawag-EQ396551.txt | 2 +- Eawag/MSBNK-Eawag-EQ396552.txt | 2 +- Eawag/MSBNK-Eawag-EQ396553.txt | 2 +- Eawag/MSBNK-Eawag-EQ396554.txt | 2 +- Eawag/MSBNK-Eawag-EQ396555.txt | 2 +- Eawag/MSBNK-Eawag-EQ396556.txt | 2 +- Eawag/MSBNK-Eawag-EQ396557.txt | 2 +- Eawag/MSBNK-Eawag-EQ396558.txt | 2 +- Eawag/MSBNK-Eawag-EQ396559.txt | 2 +- Eawag/MSBNK-Eawag-EQ410851.txt | 2 +- Eawag/MSBNK-Eawag-EQ410852.txt | 2 +- Eawag/MSBNK-Eawag-EQ410853.txt | 2 +- Eawag/MSBNK-Eawag-EQ410854.txt | 2 +- Eawag/MSBNK-Eawag-EQ410855.txt | 2 +- Eawag/MSBNK-Eawag-EQ410856.txt | 2 +- Eawag/MSBNK-Eawag-EQ410857.txt | 2 +- Eawag/MSBNK-Eawag-EQ410858.txt | 2 +- Eawag/MSBNK-Eawag-EQ410859.txt | 2 +- Eawag/MSBNK-Eawag-EQ500252.txt | 2 +- Eawag/MSBNK-Eawag-EQ500253.txt | 2 +- Eawag/MSBNK-Eawag-EQ500254.txt | 2 +- Eawag/MSBNK-Eawag-EQ500259.txt | 2 +- Eawag/MSBNK-Eawag-EQ500351.txt | 2 +- Eawag/MSBNK-Eawag-EQ500352.txt | 2 +- Eawag/MSBNK-Eawag-EQ500353.txt | 2 +- Eawag/MSBNK-Eawag-EQ500354.txt | 2 +- Eawag/MSBNK-Eawag-EQ500355.txt | 2 +- Eawag/MSBNK-Eawag-EQ500356.txt | 2 +- Eawag/MSBNK-Eawag-EQ500357.txt | 2 +- Eawag/MSBNK-Eawag-EQ500358.txt | 2 +- Eawag/MSBNK-Eawag-EQ500359.txt | 2 +- Eawag/MSBNK-Eawag-EQ500451.txt | 2 +- Eawag/MSBNK-Eawag-EQ500452.txt | 2 +- Eawag/MSBNK-Eawag-EQ500453.txt | 2 +- Eawag/MSBNK-Eawag-EQ500454.txt | 2 +- Eawag/MSBNK-Eawag-EQ500455.txt | 2 +- Eawag/MSBNK-Eawag-EQ500456.txt | 2 +- Eawag/MSBNK-Eawag-EQ500457.txt | 2 +- Eawag/MSBNK-Eawag-EQ500458.txt | 2 +- Eawag/MSBNK-Eawag-EQ500459.txt | 2 +- Eawag/MSBNK-Eawag-EQ500551.txt | 2 +- Eawag/MSBNK-Eawag-EQ500552.txt | 2 +- Eawag/MSBNK-Eawag-EQ500553.txt | 2 +- Eawag/MSBNK-Eawag-EQ500554.txt | 2 +- Eawag/MSBNK-Eawag-EQ500555.txt | 2 +- Eawag/MSBNK-Eawag-EQ500556.txt | 2 +- Eawag/MSBNK-Eawag-EQ500557.txt | 2 +- Eawag/MSBNK-Eawag-EQ500751.txt | 2 +- Eawag/MSBNK-Eawag-EQ500752.txt | 2 +- Eawag/MSBNK-Eawag-EQ500753.txt | 2 +- Eawag/MSBNK-Eawag-EQ500754.txt | 2 +- Eawag/MSBNK-Eawag-EQ500755.txt | 2 +- Eawag/MSBNK-Eawag-EQ500756.txt | 2 +- Eawag/MSBNK-Eawag-EQ500757.txt | 2 +- Eawag/MSBNK-Eawag-EQ500951.txt | 2 +- Eawag/MSBNK-Eawag-EQ500952.txt | 2 +- Eawag/MSBNK-Eawag-EQ500953.txt | 2 +- Eawag/MSBNK-Eawag-EQ500954.txt | 2 +- Eawag/MSBNK-Eawag-EQ500955.txt | 2 +- Eawag/MSBNK-Eawag-EQ500956.txt | 2 +- Eawag/MSBNK-Eawag-EQ500957.txt | 2 +- Eawag/MSBNK-Eawag-EQ500958.txt | 2 +- Eawag/MSBNK-Eawag-EQ500959.txt | 2 +- Eawag/MSBNK-Eawag-EQ501151.txt | 2 +- Eawag/MSBNK-Eawag-EQ501152.txt | 2 +- Eawag/MSBNK-Eawag-EQ501153.txt | 2 +- Eawag/MSBNK-Eawag-EQ501154.txt | 2 +- Eawag/MSBNK-Eawag-EQ501155.txt | 2 +- Eawag/MSBNK-Eawag-EQ501156.txt | 2 +- Eawag/MSBNK-Eawag-EQ501157.txt | 2 +- Eawag/MSBNK-Eawag-EQ501158.txt | 2 +- Eawag/MSBNK-Eawag-EQ501159.txt | 2 +- Eawag/MSBNK-Eawag-EQ501351.txt | 2 +- Eawag/MSBNK-Eawag-EQ501352.txt | 2 +- Eawag/MSBNK-Eawag-EQ501353.txt | 2 +- Eawag/MSBNK-Eawag-EQ501354.txt | 2 +- Eawag/MSBNK-Eawag-EQ501355.txt | 2 +- Eawag/MSBNK-Eawag-EQ501356.txt | 2 +- Eawag/MSBNK-Eawag-EQ501357.txt | 2 +- Eawag/MSBNK-Eawag-EQ501358.txt | 2 +- Eawag/MSBNK-Eawag-EQ501359.txt | 2 +- 108 files changed, 108 insertions(+), 108 deletions(-) diff --git a/Eawag/MSBNK-Eawag-EQ377251.txt b/Eawag/MSBNK-Eawag-EQ377251.txt index 29d037df17d..20559e39549 100644 --- a/Eawag/MSBNK-Eawag-EQ377251.txt +++ b/Eawag/MSBNK-Eawag-EQ377251.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3772 CH$NAME: Oxypurinol diff --git a/Eawag/MSBNK-Eawag-EQ377252.txt b/Eawag/MSBNK-Eawag-EQ377252.txt index 965fe16e9c5..62197038b14 100644 --- a/Eawag/MSBNK-Eawag-EQ377252.txt +++ b/Eawag/MSBNK-Eawag-EQ377252.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3772 CH$NAME: Oxypurinol diff --git a/Eawag/MSBNK-Eawag-EQ377253.txt b/Eawag/MSBNK-Eawag-EQ377253.txt index 9e3332a56b4..b360adfa817 100644 --- a/Eawag/MSBNK-Eawag-EQ377253.txt +++ b/Eawag/MSBNK-Eawag-EQ377253.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3772 CH$NAME: Oxypurinol diff --git a/Eawag/MSBNK-Eawag-EQ377254.txt b/Eawag/MSBNK-Eawag-EQ377254.txt index 1edb108127f..645b28fa261 100644 --- a/Eawag/MSBNK-Eawag-EQ377254.txt +++ b/Eawag/MSBNK-Eawag-EQ377254.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3772 CH$NAME: Oxypurinol diff --git a/Eawag/MSBNK-Eawag-EQ377255.txt b/Eawag/MSBNK-Eawag-EQ377255.txt index 4808a44c719..71b0d8fe177 100644 --- a/Eawag/MSBNK-Eawag-EQ377255.txt +++ b/Eawag/MSBNK-Eawag-EQ377255.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3772 CH$NAME: Oxypurinol diff --git a/Eawag/MSBNK-Eawag-EQ377256.txt b/Eawag/MSBNK-Eawag-EQ377256.txt index 6ea5172268f..7db25e586b6 100644 --- a/Eawag/MSBNK-Eawag-EQ377256.txt +++ b/Eawag/MSBNK-Eawag-EQ377256.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3772 CH$NAME: Oxypurinol diff --git a/Eawag/MSBNK-Eawag-EQ377257.txt b/Eawag/MSBNK-Eawag-EQ377257.txt index fc51cd71f34..ca8907a8a61 100644 --- a/Eawag/MSBNK-Eawag-EQ377257.txt +++ b/Eawag/MSBNK-Eawag-EQ377257.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3772 CH$NAME: Oxypurinol diff --git a/Eawag/MSBNK-Eawag-EQ377258.txt b/Eawag/MSBNK-Eawag-EQ377258.txt index 0bc86659691..21d3ff8dad8 100644 --- a/Eawag/MSBNK-Eawag-EQ377258.txt +++ b/Eawag/MSBNK-Eawag-EQ377258.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3772 CH$NAME: Oxypurinol diff --git a/Eawag/MSBNK-Eawag-EQ377259.txt b/Eawag/MSBNK-Eawag-EQ377259.txt index cfaa6608fc4..d27d6e93031 100644 --- a/Eawag/MSBNK-Eawag-EQ377259.txt +++ b/Eawag/MSBNK-Eawag-EQ377259.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3772 CH$NAME: Oxypurinol diff --git a/Eawag/MSBNK-Eawag-EQ381951.txt b/Eawag/MSBNK-Eawag-EQ381951.txt index a9663017ac0..5c8983fb427 100644 --- a/Eawag/MSBNK-Eawag-EQ381951.txt +++ b/Eawag/MSBNK-Eawag-EQ381951.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3819 CH$NAME: 2-Acrylamido-2-methyl-1-propanesulfonic acid (AMPS) diff --git a/Eawag/MSBNK-Eawag-EQ381952.txt b/Eawag/MSBNK-Eawag-EQ381952.txt index 868c0b73f82..2054e0655dc 100644 --- a/Eawag/MSBNK-Eawag-EQ381952.txt +++ b/Eawag/MSBNK-Eawag-EQ381952.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3819 CH$NAME: 2-Acrylamido-2-methyl-1-propanesulfonic acid (AMPS) diff --git a/Eawag/MSBNK-Eawag-EQ381953.txt b/Eawag/MSBNK-Eawag-EQ381953.txt index 29a77fbe0a2..e28e11985a3 100644 --- a/Eawag/MSBNK-Eawag-EQ381953.txt +++ b/Eawag/MSBNK-Eawag-EQ381953.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3819 CH$NAME: 2-Acrylamido-2-methyl-1-propanesulfonic acid (AMPS) diff --git a/Eawag/MSBNK-Eawag-EQ381954.txt b/Eawag/MSBNK-Eawag-EQ381954.txt index d7c4f934794..2a5e3a796bf 100644 --- a/Eawag/MSBNK-Eawag-EQ381954.txt +++ b/Eawag/MSBNK-Eawag-EQ381954.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3819 CH$NAME: 2-Acrylamido-2-methyl-1-propanesulfonic acid (AMPS) diff --git a/Eawag/MSBNK-Eawag-EQ381955.txt b/Eawag/MSBNK-Eawag-EQ381955.txt index dcd80cffbe7..b4ab2598715 100644 --- a/Eawag/MSBNK-Eawag-EQ381955.txt +++ b/Eawag/MSBNK-Eawag-EQ381955.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3819 CH$NAME: 2-Acrylamido-2-methyl-1-propanesulfonic acid (AMPS) diff --git a/Eawag/MSBNK-Eawag-EQ381956.txt b/Eawag/MSBNK-Eawag-EQ381956.txt index 46897edc85a..f26df81459f 100644 --- a/Eawag/MSBNK-Eawag-EQ381956.txt +++ b/Eawag/MSBNK-Eawag-EQ381956.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3819 CH$NAME: 2-Acrylamido-2-methyl-1-propanesulfonic acid (AMPS) diff --git a/Eawag/MSBNK-Eawag-EQ381957.txt b/Eawag/MSBNK-Eawag-EQ381957.txt index 69bbc758ccc..4e04ed54d78 100644 --- a/Eawag/MSBNK-Eawag-EQ381957.txt +++ b/Eawag/MSBNK-Eawag-EQ381957.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3819 CH$NAME: 2-Acrylamido-2-methyl-1-propanesulfonic acid (AMPS) diff --git a/Eawag/MSBNK-Eawag-EQ381958.txt b/Eawag/MSBNK-Eawag-EQ381958.txt index 91f98d356c4..5b7ff7c91b3 100644 --- a/Eawag/MSBNK-Eawag-EQ381958.txt +++ b/Eawag/MSBNK-Eawag-EQ381958.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3819 CH$NAME: 2-Acrylamido-2-methyl-1-propanesulfonic acid (AMPS) diff --git a/Eawag/MSBNK-Eawag-EQ381959.txt b/Eawag/MSBNK-Eawag-EQ381959.txt index 9836236bbb3..2bf49ae376e 100644 --- a/Eawag/MSBNK-Eawag-EQ381959.txt +++ b/Eawag/MSBNK-Eawag-EQ381959.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3819 CH$NAME: 2-Acrylamido-2-methyl-1-propanesulfonic acid (AMPS) diff --git a/Eawag/MSBNK-Eawag-EQ383651.txt b/Eawag/MSBNK-Eawag-EQ383651.txt index 1a9abbb6f87..b793bae6490 100644 --- a/Eawag/MSBNK-Eawag-EQ383651.txt +++ b/Eawag/MSBNK-Eawag-EQ383651.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3836 CH$NAME: Trifluoromethanesulphonic acid diff --git a/Eawag/MSBNK-Eawag-EQ383652.txt b/Eawag/MSBNK-Eawag-EQ383652.txt index a7511a42fd5..35501c8f9b3 100644 --- a/Eawag/MSBNK-Eawag-EQ383652.txt +++ b/Eawag/MSBNK-Eawag-EQ383652.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3836 CH$NAME: Trifluoromethanesulphonic acid diff --git a/Eawag/MSBNK-Eawag-EQ383653.txt b/Eawag/MSBNK-Eawag-EQ383653.txt index 33d4a144079..cf0a29ea628 100644 --- a/Eawag/MSBNK-Eawag-EQ383653.txt +++ b/Eawag/MSBNK-Eawag-EQ383653.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3836 CH$NAME: Trifluoromethanesulphonic acid diff --git a/Eawag/MSBNK-Eawag-EQ383654.txt b/Eawag/MSBNK-Eawag-EQ383654.txt index 20478ca07b5..00fa473a46c 100644 --- a/Eawag/MSBNK-Eawag-EQ383654.txt +++ b/Eawag/MSBNK-Eawag-EQ383654.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3836 CH$NAME: Trifluoromethanesulphonic acid diff --git a/Eawag/MSBNK-Eawag-EQ383655.txt b/Eawag/MSBNK-Eawag-EQ383655.txt index 41eef8fe9eb..0e30bde6ae2 100644 --- a/Eawag/MSBNK-Eawag-EQ383655.txt +++ b/Eawag/MSBNK-Eawag-EQ383655.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3836 CH$NAME: Trifluoromethanesulphonic acid diff --git a/Eawag/MSBNK-Eawag-EQ383656.txt b/Eawag/MSBNK-Eawag-EQ383656.txt index eb1b54f3f4e..0ecfe6c8dfa 100644 --- a/Eawag/MSBNK-Eawag-EQ383656.txt +++ b/Eawag/MSBNK-Eawag-EQ383656.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3836 CH$NAME: Trifluoromethanesulphonic acid diff --git a/Eawag/MSBNK-Eawag-EQ383657.txt b/Eawag/MSBNK-Eawag-EQ383657.txt index c87e0c20b93..d565a60ec4c 100644 --- a/Eawag/MSBNK-Eawag-EQ383657.txt +++ b/Eawag/MSBNK-Eawag-EQ383657.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3836 CH$NAME: Trifluoromethanesulphonic acid diff --git a/Eawag/MSBNK-Eawag-EQ383658.txt b/Eawag/MSBNK-Eawag-EQ383658.txt index 65d12997038..37312101132 100644 --- a/Eawag/MSBNK-Eawag-EQ383658.txt +++ b/Eawag/MSBNK-Eawag-EQ383658.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3836 CH$NAME: Trifluoromethanesulphonic acid diff --git a/Eawag/MSBNK-Eawag-EQ383659.txt b/Eawag/MSBNK-Eawag-EQ383659.txt index 5d1b10a77b6..5ac6d7bc961 100644 --- a/Eawag/MSBNK-Eawag-EQ383659.txt +++ b/Eawag/MSBNK-Eawag-EQ383659.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3836 CH$NAME: Trifluoromethanesulphonic acid diff --git a/Eawag/MSBNK-Eawag-EQ396551.txt b/Eawag/MSBNK-Eawag-EQ396551.txt index e811383d4e7..d495bdb5b50 100644 --- a/Eawag/MSBNK-Eawag-EQ396551.txt +++ b/Eawag/MSBNK-Eawag-EQ396551.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3965 CH$NAME: p-Toluenesulfonic acid diff --git a/Eawag/MSBNK-Eawag-EQ396552.txt b/Eawag/MSBNK-Eawag-EQ396552.txt index fa534317ba2..0aa3f3b3c33 100644 --- a/Eawag/MSBNK-Eawag-EQ396552.txt +++ b/Eawag/MSBNK-Eawag-EQ396552.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3965 CH$NAME: p-Toluenesulfonic acid diff --git a/Eawag/MSBNK-Eawag-EQ396553.txt b/Eawag/MSBNK-Eawag-EQ396553.txt index fb6ff6bb1e1..555475feee8 100644 --- a/Eawag/MSBNK-Eawag-EQ396553.txt +++ b/Eawag/MSBNK-Eawag-EQ396553.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3965 CH$NAME: p-Toluenesulfonic acid diff --git a/Eawag/MSBNK-Eawag-EQ396554.txt b/Eawag/MSBNK-Eawag-EQ396554.txt index f4ef67c6bb3..bfc6cedc793 100644 --- a/Eawag/MSBNK-Eawag-EQ396554.txt +++ b/Eawag/MSBNK-Eawag-EQ396554.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3965 CH$NAME: p-Toluenesulfonic acid diff --git a/Eawag/MSBNK-Eawag-EQ396555.txt b/Eawag/MSBNK-Eawag-EQ396555.txt index 4db82276b54..9a991ee796c 100644 --- a/Eawag/MSBNK-Eawag-EQ396555.txt +++ b/Eawag/MSBNK-Eawag-EQ396555.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3965 CH$NAME: p-Toluenesulfonic acid diff --git a/Eawag/MSBNK-Eawag-EQ396556.txt b/Eawag/MSBNK-Eawag-EQ396556.txt index 4ec1932993e..773a9d93cad 100644 --- a/Eawag/MSBNK-Eawag-EQ396556.txt +++ b/Eawag/MSBNK-Eawag-EQ396556.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3965 CH$NAME: p-Toluenesulfonic acid diff --git a/Eawag/MSBNK-Eawag-EQ396557.txt b/Eawag/MSBNK-Eawag-EQ396557.txt index 08b8bcc91a1..4c49e5a4847 100644 --- a/Eawag/MSBNK-Eawag-EQ396557.txt +++ b/Eawag/MSBNK-Eawag-EQ396557.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3965 CH$NAME: p-Toluenesulfonic acid diff --git a/Eawag/MSBNK-Eawag-EQ396558.txt b/Eawag/MSBNK-Eawag-EQ396558.txt index 8e77b3a6a24..655e0ec8e45 100644 --- a/Eawag/MSBNK-Eawag-EQ396558.txt +++ b/Eawag/MSBNK-Eawag-EQ396558.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3965 CH$NAME: p-Toluenesulfonic acid diff --git a/Eawag/MSBNK-Eawag-EQ396559.txt b/Eawag/MSBNK-Eawag-EQ396559.txt index 04ba4558350..3c3900b36a7 100644 --- a/Eawag/MSBNK-Eawag-EQ396559.txt +++ b/Eawag/MSBNK-Eawag-EQ396559.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 3965 CH$NAME: p-Toluenesulfonic acid diff --git a/Eawag/MSBNK-Eawag-EQ410851.txt b/Eawag/MSBNK-Eawag-EQ410851.txt index 357d776b256..2c71f5564f7 100644 --- a/Eawag/MSBNK-Eawag-EQ410851.txt +++ b/Eawag/MSBNK-Eawag-EQ410851.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 4108 CH$NAME: Trifluoroacetic acid diff --git a/Eawag/MSBNK-Eawag-EQ410852.txt b/Eawag/MSBNK-Eawag-EQ410852.txt index 03cf3a7ef36..c5e84ef9bf4 100644 --- a/Eawag/MSBNK-Eawag-EQ410852.txt +++ b/Eawag/MSBNK-Eawag-EQ410852.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 4108 CH$NAME: Trifluoroacetic acid diff --git a/Eawag/MSBNK-Eawag-EQ410853.txt b/Eawag/MSBNK-Eawag-EQ410853.txt index 8a66860b82c..7ad3c4b7502 100644 --- a/Eawag/MSBNK-Eawag-EQ410853.txt +++ b/Eawag/MSBNK-Eawag-EQ410853.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 4108 CH$NAME: Trifluoroacetic acid diff --git a/Eawag/MSBNK-Eawag-EQ410854.txt b/Eawag/MSBNK-Eawag-EQ410854.txt index 9487f48c994..f70393105ea 100644 --- a/Eawag/MSBNK-Eawag-EQ410854.txt +++ b/Eawag/MSBNK-Eawag-EQ410854.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 4108 CH$NAME: Trifluoroacetic acid diff --git a/Eawag/MSBNK-Eawag-EQ410855.txt b/Eawag/MSBNK-Eawag-EQ410855.txt index 98233f359e1..e9ac6a67be6 100644 --- a/Eawag/MSBNK-Eawag-EQ410855.txt +++ b/Eawag/MSBNK-Eawag-EQ410855.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 4108 CH$NAME: Trifluoroacetic acid diff --git a/Eawag/MSBNK-Eawag-EQ410856.txt b/Eawag/MSBNK-Eawag-EQ410856.txt index 3c1ed50a8dc..457050f10b4 100644 --- a/Eawag/MSBNK-Eawag-EQ410856.txt +++ b/Eawag/MSBNK-Eawag-EQ410856.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 4108 CH$NAME: Trifluoroacetic acid diff --git a/Eawag/MSBNK-Eawag-EQ410857.txt b/Eawag/MSBNK-Eawag-EQ410857.txt index e8f55cd54a4..9953c58dd14 100644 --- a/Eawag/MSBNK-Eawag-EQ410857.txt +++ b/Eawag/MSBNK-Eawag-EQ410857.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 4108 CH$NAME: Trifluoroacetic acid diff --git a/Eawag/MSBNK-Eawag-EQ410858.txt b/Eawag/MSBNK-Eawag-EQ410858.txt index e713d76b567..55231d9a037 100644 --- a/Eawag/MSBNK-Eawag-EQ410858.txt +++ b/Eawag/MSBNK-Eawag-EQ410858.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 4108 CH$NAME: Trifluoroacetic acid diff --git a/Eawag/MSBNK-Eawag-EQ410859.txt b/Eawag/MSBNK-Eawag-EQ410859.txt index 3163faabef4..9522cae42c4 100644 --- a/Eawag/MSBNK-Eawag-EQ410859.txt +++ b/Eawag/MSBNK-Eawag-EQ410859.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 4108 CH$NAME: Trifluoroacetic acid diff --git a/Eawag/MSBNK-Eawag-EQ500252.txt b/Eawag/MSBNK-Eawag-EQ500252.txt index 5a46bb1360a..de34aa3bff1 100644 --- a/Eawag/MSBNK-Eawag-EQ500252.txt +++ b/Eawag/MSBNK-Eawag-EQ500252.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5002 CH$NAME: Sulisobenzone diff --git a/Eawag/MSBNK-Eawag-EQ500253.txt b/Eawag/MSBNK-Eawag-EQ500253.txt index 6a99cf3d081..3c49891e452 100644 --- a/Eawag/MSBNK-Eawag-EQ500253.txt +++ b/Eawag/MSBNK-Eawag-EQ500253.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5002 CH$NAME: Sulisobenzone diff --git a/Eawag/MSBNK-Eawag-EQ500254.txt b/Eawag/MSBNK-Eawag-EQ500254.txt index 83b91aa8352..b273f89c747 100644 --- a/Eawag/MSBNK-Eawag-EQ500254.txt +++ b/Eawag/MSBNK-Eawag-EQ500254.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5002 CH$NAME: Sulisobenzone diff --git a/Eawag/MSBNK-Eawag-EQ500259.txt b/Eawag/MSBNK-Eawag-EQ500259.txt index ee612fd9373..9b6c8336e70 100644 --- a/Eawag/MSBNK-Eawag-EQ500259.txt +++ b/Eawag/MSBNK-Eawag-EQ500259.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5002 CH$NAME: Sulisobenzone diff --git a/Eawag/MSBNK-Eawag-EQ500351.txt b/Eawag/MSBNK-Eawag-EQ500351.txt index c42f4e3f849..5d961430140 100644 --- a/Eawag/MSBNK-Eawag-EQ500351.txt +++ b/Eawag/MSBNK-Eawag-EQ500351.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5003 CH$NAME: Perfluoropropanesulfonic Acid diff --git a/Eawag/MSBNK-Eawag-EQ500352.txt b/Eawag/MSBNK-Eawag-EQ500352.txt index 1209cb28ec8..0f1627cb5fb 100644 --- a/Eawag/MSBNK-Eawag-EQ500352.txt +++ b/Eawag/MSBNK-Eawag-EQ500352.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5003 CH$NAME: Perfluoropropanesulfonic Acid diff --git a/Eawag/MSBNK-Eawag-EQ500353.txt b/Eawag/MSBNK-Eawag-EQ500353.txt index 826b75f6c3c..eaee21717fb 100644 --- a/Eawag/MSBNK-Eawag-EQ500353.txt +++ b/Eawag/MSBNK-Eawag-EQ500353.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5003 CH$NAME: Perfluoropropanesulfonic Acid diff --git a/Eawag/MSBNK-Eawag-EQ500354.txt b/Eawag/MSBNK-Eawag-EQ500354.txt index d975f6cf3da..d2f8032c587 100644 --- a/Eawag/MSBNK-Eawag-EQ500354.txt +++ b/Eawag/MSBNK-Eawag-EQ500354.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5003 CH$NAME: Perfluoropropanesulfonic Acid diff --git a/Eawag/MSBNK-Eawag-EQ500355.txt b/Eawag/MSBNK-Eawag-EQ500355.txt index 15582495128..a280d2f641c 100644 --- a/Eawag/MSBNK-Eawag-EQ500355.txt +++ b/Eawag/MSBNK-Eawag-EQ500355.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5003 CH$NAME: Perfluoropropanesulfonic Acid diff --git a/Eawag/MSBNK-Eawag-EQ500356.txt b/Eawag/MSBNK-Eawag-EQ500356.txt index d4267818bf3..5fa7b70a57d 100644 --- a/Eawag/MSBNK-Eawag-EQ500356.txt +++ b/Eawag/MSBNK-Eawag-EQ500356.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5003 CH$NAME: Perfluoropropanesulfonic Acid diff --git a/Eawag/MSBNK-Eawag-EQ500357.txt b/Eawag/MSBNK-Eawag-EQ500357.txt index 968964c3e18..8a3010cabf6 100644 --- a/Eawag/MSBNK-Eawag-EQ500357.txt +++ b/Eawag/MSBNK-Eawag-EQ500357.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5003 CH$NAME: Perfluoropropanesulfonic Acid diff --git a/Eawag/MSBNK-Eawag-EQ500358.txt b/Eawag/MSBNK-Eawag-EQ500358.txt index 2bf43066dc1..d51151e3cf2 100644 --- a/Eawag/MSBNK-Eawag-EQ500358.txt +++ b/Eawag/MSBNK-Eawag-EQ500358.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5003 CH$NAME: Perfluoropropanesulfonic Acid diff --git a/Eawag/MSBNK-Eawag-EQ500359.txt b/Eawag/MSBNK-Eawag-EQ500359.txt index b7f2c0beecd..d02a1458b87 100644 --- a/Eawag/MSBNK-Eawag-EQ500359.txt +++ b/Eawag/MSBNK-Eawag-EQ500359.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5003 CH$NAME: Perfluoropropanesulfonic Acid diff --git a/Eawag/MSBNK-Eawag-EQ500451.txt b/Eawag/MSBNK-Eawag-EQ500451.txt index 95b3f8e55d5..a11a94c8a1b 100644 --- a/Eawag/MSBNK-Eawag-EQ500451.txt +++ b/Eawag/MSBNK-Eawag-EQ500451.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5004 CH$NAME: Phenylphosphonic Acid diff --git a/Eawag/MSBNK-Eawag-EQ500452.txt b/Eawag/MSBNK-Eawag-EQ500452.txt index 2324e12b6ac..14d290ae866 100644 --- a/Eawag/MSBNK-Eawag-EQ500452.txt +++ b/Eawag/MSBNK-Eawag-EQ500452.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5004 CH$NAME: Phenylphosphonic Acid diff --git a/Eawag/MSBNK-Eawag-EQ500453.txt b/Eawag/MSBNK-Eawag-EQ500453.txt index 34ce2a170a5..5ab57124e13 100644 --- a/Eawag/MSBNK-Eawag-EQ500453.txt +++ b/Eawag/MSBNK-Eawag-EQ500453.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5004 CH$NAME: Phenylphosphonic Acid diff --git a/Eawag/MSBNK-Eawag-EQ500454.txt b/Eawag/MSBNK-Eawag-EQ500454.txt index da0cf92d9f2..37b919b3045 100644 --- a/Eawag/MSBNK-Eawag-EQ500454.txt +++ b/Eawag/MSBNK-Eawag-EQ500454.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5004 CH$NAME: Phenylphosphonic Acid diff --git a/Eawag/MSBNK-Eawag-EQ500455.txt b/Eawag/MSBNK-Eawag-EQ500455.txt index ba931d595d6..affb5770508 100644 --- a/Eawag/MSBNK-Eawag-EQ500455.txt +++ b/Eawag/MSBNK-Eawag-EQ500455.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5004 CH$NAME: Phenylphosphonic Acid diff --git a/Eawag/MSBNK-Eawag-EQ500456.txt b/Eawag/MSBNK-Eawag-EQ500456.txt index 57a99524393..ffa04ccf9c5 100644 --- a/Eawag/MSBNK-Eawag-EQ500456.txt +++ b/Eawag/MSBNK-Eawag-EQ500456.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5004 CH$NAME: Phenylphosphonic Acid diff --git a/Eawag/MSBNK-Eawag-EQ500457.txt b/Eawag/MSBNK-Eawag-EQ500457.txt index e6017a64bdc..f2c37844353 100644 --- a/Eawag/MSBNK-Eawag-EQ500457.txt +++ b/Eawag/MSBNK-Eawag-EQ500457.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5004 CH$NAME: Phenylphosphonic Acid diff --git a/Eawag/MSBNK-Eawag-EQ500458.txt b/Eawag/MSBNK-Eawag-EQ500458.txt index 7ad2591d02a..8bb7c32178f 100644 --- a/Eawag/MSBNK-Eawag-EQ500458.txt +++ b/Eawag/MSBNK-Eawag-EQ500458.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5004 CH$NAME: Phenylphosphonic Acid diff --git a/Eawag/MSBNK-Eawag-EQ500459.txt b/Eawag/MSBNK-Eawag-EQ500459.txt index c032b582128..717432a4ca1 100644 --- a/Eawag/MSBNK-Eawag-EQ500459.txt +++ b/Eawag/MSBNK-Eawag-EQ500459.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5004 CH$NAME: Phenylphosphonic Acid diff --git a/Eawag/MSBNK-Eawag-EQ500551.txt b/Eawag/MSBNK-Eawag-EQ500551.txt index 98c346a24e2..10f4840827f 100644 --- a/Eawag/MSBNK-Eawag-EQ500551.txt +++ b/Eawag/MSBNK-Eawag-EQ500551.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5005 CH$NAME: Edetic acid (EDTA) diff --git a/Eawag/MSBNK-Eawag-EQ500552.txt b/Eawag/MSBNK-Eawag-EQ500552.txt index 728bf6c4058..c884e76f723 100644 --- a/Eawag/MSBNK-Eawag-EQ500552.txt +++ b/Eawag/MSBNK-Eawag-EQ500552.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5005 CH$NAME: Edetic acid (EDTA) diff --git a/Eawag/MSBNK-Eawag-EQ500553.txt b/Eawag/MSBNK-Eawag-EQ500553.txt index 24a8400faf9..ac14b1f837d 100644 --- a/Eawag/MSBNK-Eawag-EQ500553.txt +++ b/Eawag/MSBNK-Eawag-EQ500553.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5005 CH$NAME: Edetic acid (EDTA) diff --git a/Eawag/MSBNK-Eawag-EQ500554.txt b/Eawag/MSBNK-Eawag-EQ500554.txt index 4edd8749d19..6461d3e8b32 100644 --- a/Eawag/MSBNK-Eawag-EQ500554.txt +++ b/Eawag/MSBNK-Eawag-EQ500554.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5005 CH$NAME: Edetic acid (EDTA) diff --git a/Eawag/MSBNK-Eawag-EQ500555.txt b/Eawag/MSBNK-Eawag-EQ500555.txt index 0576b5e48a8..6f7f7655f14 100644 --- a/Eawag/MSBNK-Eawag-EQ500555.txt +++ b/Eawag/MSBNK-Eawag-EQ500555.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5005 CH$NAME: Edetic acid (EDTA) diff --git a/Eawag/MSBNK-Eawag-EQ500556.txt b/Eawag/MSBNK-Eawag-EQ500556.txt index 23883bf2bba..63289c6333d 100644 --- a/Eawag/MSBNK-Eawag-EQ500556.txt +++ b/Eawag/MSBNK-Eawag-EQ500556.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5005 CH$NAME: Edetic acid (EDTA) diff --git a/Eawag/MSBNK-Eawag-EQ500557.txt b/Eawag/MSBNK-Eawag-EQ500557.txt index 2c2a0239924..587735a3b82 100644 --- a/Eawag/MSBNK-Eawag-EQ500557.txt +++ b/Eawag/MSBNK-Eawag-EQ500557.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5005 CH$NAME: Edetic acid (EDTA) diff --git a/Eawag/MSBNK-Eawag-EQ500751.txt b/Eawag/MSBNK-Eawag-EQ500751.txt index 83d2aa11991..2e15012ecb4 100644 --- a/Eawag/MSBNK-Eawag-EQ500751.txt +++ b/Eawag/MSBNK-Eawag-EQ500751.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5007 CH$NAME: O-Des[2-aminoethyl]-O-carboxymethyl dehydroamlodipine diff --git a/Eawag/MSBNK-Eawag-EQ500752.txt b/Eawag/MSBNK-Eawag-EQ500752.txt index 05af201e5be..3cf2e7e3498 100644 --- a/Eawag/MSBNK-Eawag-EQ500752.txt +++ b/Eawag/MSBNK-Eawag-EQ500752.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5007 CH$NAME: O-Des[2-aminoethyl]-O-carboxymethyl dehydroamlodipine diff --git a/Eawag/MSBNK-Eawag-EQ500753.txt b/Eawag/MSBNK-Eawag-EQ500753.txt index c3de26f7eda..4f5fe4b06d3 100644 --- a/Eawag/MSBNK-Eawag-EQ500753.txt +++ b/Eawag/MSBNK-Eawag-EQ500753.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5007 CH$NAME: O-Des[2-aminoethyl]-O-carboxymethyl dehydroamlodipine diff --git a/Eawag/MSBNK-Eawag-EQ500754.txt b/Eawag/MSBNK-Eawag-EQ500754.txt index 569e492fbc2..88008efaea8 100644 --- a/Eawag/MSBNK-Eawag-EQ500754.txt +++ b/Eawag/MSBNK-Eawag-EQ500754.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5007 CH$NAME: O-Des[2-aminoethyl]-O-carboxymethyl dehydroamlodipine diff --git a/Eawag/MSBNK-Eawag-EQ500755.txt b/Eawag/MSBNK-Eawag-EQ500755.txt index ced511df0d5..f8ee5d58ac2 100644 --- a/Eawag/MSBNK-Eawag-EQ500755.txt +++ b/Eawag/MSBNK-Eawag-EQ500755.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5007 CH$NAME: O-Des[2-aminoethyl]-O-carboxymethyl dehydroamlodipine diff --git a/Eawag/MSBNK-Eawag-EQ500756.txt b/Eawag/MSBNK-Eawag-EQ500756.txt index 699e61c89f6..c02ac77f2ec 100644 --- a/Eawag/MSBNK-Eawag-EQ500756.txt +++ b/Eawag/MSBNK-Eawag-EQ500756.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5007 CH$NAME: O-Des[2-aminoethyl]-O-carboxymethyl dehydroamlodipine diff --git a/Eawag/MSBNK-Eawag-EQ500757.txt b/Eawag/MSBNK-Eawag-EQ500757.txt index 3a4307c4a0b..9b09710aee3 100644 --- a/Eawag/MSBNK-Eawag-EQ500757.txt +++ b/Eawag/MSBNK-Eawag-EQ500757.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5007 CH$NAME: O-Des[2-aminoethyl]-O-carboxymethyl dehydroamlodipine diff --git a/Eawag/MSBNK-Eawag-EQ500951.txt b/Eawag/MSBNK-Eawag-EQ500951.txt index 06ad335bb26..c8129d3a4f6 100644 --- a/Eawag/MSBNK-Eawag-EQ500951.txt +++ b/Eawag/MSBNK-Eawag-EQ500951.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5009 CH$NAME: 2-Methyl-5-Nitrobenzenesulfonic Acid diff --git a/Eawag/MSBNK-Eawag-EQ500952.txt b/Eawag/MSBNK-Eawag-EQ500952.txt index 380264fb774..bb71ae65ba8 100644 --- a/Eawag/MSBNK-Eawag-EQ500952.txt +++ b/Eawag/MSBNK-Eawag-EQ500952.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5009 CH$NAME: 2-Methyl-5-Nitrobenzenesulfonic Acid diff --git a/Eawag/MSBNK-Eawag-EQ500953.txt b/Eawag/MSBNK-Eawag-EQ500953.txt index b7989329033..4a5c37cf092 100644 --- a/Eawag/MSBNK-Eawag-EQ500953.txt +++ b/Eawag/MSBNK-Eawag-EQ500953.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5009 CH$NAME: 2-Methyl-5-Nitrobenzenesulfonic Acid diff --git a/Eawag/MSBNK-Eawag-EQ500954.txt b/Eawag/MSBNK-Eawag-EQ500954.txt index 7e0bc2a1f0f..582df6d70d7 100644 --- a/Eawag/MSBNK-Eawag-EQ500954.txt +++ b/Eawag/MSBNK-Eawag-EQ500954.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5009 CH$NAME: 2-Methyl-5-Nitrobenzenesulfonic Acid diff --git a/Eawag/MSBNK-Eawag-EQ500955.txt b/Eawag/MSBNK-Eawag-EQ500955.txt index 42f61ce8a17..0312773bbf6 100644 --- a/Eawag/MSBNK-Eawag-EQ500955.txt +++ b/Eawag/MSBNK-Eawag-EQ500955.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5009 CH$NAME: 2-Methyl-5-Nitrobenzenesulfonic Acid diff --git a/Eawag/MSBNK-Eawag-EQ500956.txt b/Eawag/MSBNK-Eawag-EQ500956.txt index f5e91ac4ef5..3bcc5cbc507 100644 --- a/Eawag/MSBNK-Eawag-EQ500956.txt +++ b/Eawag/MSBNK-Eawag-EQ500956.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5009 CH$NAME: 2-Methyl-5-Nitrobenzenesulfonic Acid diff --git a/Eawag/MSBNK-Eawag-EQ500957.txt b/Eawag/MSBNK-Eawag-EQ500957.txt index 829dec31942..72b603c71ae 100644 --- a/Eawag/MSBNK-Eawag-EQ500957.txt +++ b/Eawag/MSBNK-Eawag-EQ500957.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5009 CH$NAME: 2-Methyl-5-Nitrobenzenesulfonic Acid diff --git a/Eawag/MSBNK-Eawag-EQ500958.txt b/Eawag/MSBNK-Eawag-EQ500958.txt index 0c84cc1a2fd..363f1f03981 100644 --- a/Eawag/MSBNK-Eawag-EQ500958.txt +++ b/Eawag/MSBNK-Eawag-EQ500958.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5009 CH$NAME: 2-Methyl-5-Nitrobenzenesulfonic Acid diff --git a/Eawag/MSBNK-Eawag-EQ500959.txt b/Eawag/MSBNK-Eawag-EQ500959.txt index a9fc5a24ae8..a378d23502b 100644 --- a/Eawag/MSBNK-Eawag-EQ500959.txt +++ b/Eawag/MSBNK-Eawag-EQ500959.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5009 CH$NAME: 2-Methyl-5-Nitrobenzenesulfonic Acid diff --git a/Eawag/MSBNK-Eawag-EQ501151.txt b/Eawag/MSBNK-Eawag-EQ501151.txt index 85c1726da6b..15bc119fb92 100644 --- a/Eawag/MSBNK-Eawag-EQ501151.txt +++ b/Eawag/MSBNK-Eawag-EQ501151.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5011 CH$NAME: Perfluorobutylsulphonamide diff --git a/Eawag/MSBNK-Eawag-EQ501152.txt b/Eawag/MSBNK-Eawag-EQ501152.txt index af7e9274324..3b8d49ad99c 100644 --- a/Eawag/MSBNK-Eawag-EQ501152.txt +++ b/Eawag/MSBNK-Eawag-EQ501152.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5011 CH$NAME: Perfluorobutylsulphonamide diff --git a/Eawag/MSBNK-Eawag-EQ501153.txt b/Eawag/MSBNK-Eawag-EQ501153.txt index 3b8cb36b203..0f97bfea768 100644 --- a/Eawag/MSBNK-Eawag-EQ501153.txt +++ b/Eawag/MSBNK-Eawag-EQ501153.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5011 CH$NAME: Perfluorobutylsulphonamide diff --git a/Eawag/MSBNK-Eawag-EQ501154.txt b/Eawag/MSBNK-Eawag-EQ501154.txt index 93e826af620..b5f173e7fdf 100644 --- a/Eawag/MSBNK-Eawag-EQ501154.txt +++ b/Eawag/MSBNK-Eawag-EQ501154.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5011 CH$NAME: Perfluorobutylsulphonamide diff --git a/Eawag/MSBNK-Eawag-EQ501155.txt b/Eawag/MSBNK-Eawag-EQ501155.txt index 77f7964bf15..8b4e71bd815 100644 --- a/Eawag/MSBNK-Eawag-EQ501155.txt +++ b/Eawag/MSBNK-Eawag-EQ501155.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5011 CH$NAME: Perfluorobutylsulphonamide diff --git a/Eawag/MSBNK-Eawag-EQ501156.txt b/Eawag/MSBNK-Eawag-EQ501156.txt index 9cc07fc4962..bd7f70df217 100644 --- a/Eawag/MSBNK-Eawag-EQ501156.txt +++ b/Eawag/MSBNK-Eawag-EQ501156.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5011 CH$NAME: Perfluorobutylsulphonamide diff --git a/Eawag/MSBNK-Eawag-EQ501157.txt b/Eawag/MSBNK-Eawag-EQ501157.txt index 58ad70ff643..081eb33f188 100644 --- a/Eawag/MSBNK-Eawag-EQ501157.txt +++ b/Eawag/MSBNK-Eawag-EQ501157.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5011 CH$NAME: Perfluorobutylsulphonamide diff --git a/Eawag/MSBNK-Eawag-EQ501158.txt b/Eawag/MSBNK-Eawag-EQ501158.txt index 470a2eb6a12..ed0ec314782 100644 --- a/Eawag/MSBNK-Eawag-EQ501158.txt +++ b/Eawag/MSBNK-Eawag-EQ501158.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5011 CH$NAME: Perfluorobutylsulphonamide diff --git a/Eawag/MSBNK-Eawag-EQ501159.txt b/Eawag/MSBNK-Eawag-EQ501159.txt index 2c4682a4a8c..f9ef79017b0 100644 --- a/Eawag/MSBNK-Eawag-EQ501159.txt +++ b/Eawag/MSBNK-Eawag-EQ501159.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5011 CH$NAME: Perfluorobutylsulphonamide diff --git a/Eawag/MSBNK-Eawag-EQ501351.txt b/Eawag/MSBNK-Eawag-EQ501351.txt index be21f9397f5..6d4b57ceda0 100644 --- a/Eawag/MSBNK-Eawag-EQ501351.txt +++ b/Eawag/MSBNK-Eawag-EQ501351.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5013 CH$NAME: Xipamide diff --git a/Eawag/MSBNK-Eawag-EQ501352.txt b/Eawag/MSBNK-Eawag-EQ501352.txt index b5611b7bdcb..162c37bb9c3 100644 --- a/Eawag/MSBNK-Eawag-EQ501352.txt +++ b/Eawag/MSBNK-Eawag-EQ501352.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5013 CH$NAME: Xipamide diff --git a/Eawag/MSBNK-Eawag-EQ501353.txt b/Eawag/MSBNK-Eawag-EQ501353.txt index 55c684d263c..d5fc25824ae 100644 --- a/Eawag/MSBNK-Eawag-EQ501353.txt +++ b/Eawag/MSBNK-Eawag-EQ501353.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5013 CH$NAME: Xipamide diff --git a/Eawag/MSBNK-Eawag-EQ501354.txt b/Eawag/MSBNK-Eawag-EQ501354.txt index 41df81dca89..58c09391828 100644 --- a/Eawag/MSBNK-Eawag-EQ501354.txt +++ b/Eawag/MSBNK-Eawag-EQ501354.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5013 CH$NAME: Xipamide diff --git a/Eawag/MSBNK-Eawag-EQ501355.txt b/Eawag/MSBNK-Eawag-EQ501355.txt index a0b58b9129c..02df67a4750 100644 --- a/Eawag/MSBNK-Eawag-EQ501355.txt +++ b/Eawag/MSBNK-Eawag-EQ501355.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5013 CH$NAME: Xipamide diff --git a/Eawag/MSBNK-Eawag-EQ501356.txt b/Eawag/MSBNK-Eawag-EQ501356.txt index 99961ff15fa..b8dcfc35573 100644 --- a/Eawag/MSBNK-Eawag-EQ501356.txt +++ b/Eawag/MSBNK-Eawag-EQ501356.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5013 CH$NAME: Xipamide diff --git a/Eawag/MSBNK-Eawag-EQ501357.txt b/Eawag/MSBNK-Eawag-EQ501357.txt index 1aaf109cd03..20b72bac5a0 100644 --- a/Eawag/MSBNK-Eawag-EQ501357.txt +++ b/Eawag/MSBNK-Eawag-EQ501357.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5013 CH$NAME: Xipamide diff --git a/Eawag/MSBNK-Eawag-EQ501358.txt b/Eawag/MSBNK-Eawag-EQ501358.txt index dadebe11b31..d0fe2fa0da5 100644 --- a/Eawag/MSBNK-Eawag-EQ501358.txt +++ b/Eawag/MSBNK-Eawag-EQ501358.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5013 CH$NAME: Xipamide diff --git a/Eawag/MSBNK-Eawag-EQ501359.txt b/Eawag/MSBNK-Eawag-EQ501359.txt index d85bc5c430d..29ba8f5bbbc 100644 --- a/Eawag/MSBNK-Eawag-EQ501359.txt +++ b/Eawag/MSBNK-Eawag-EQ501359.txt @@ -4,7 +4,7 @@ DATE: 2021.03.16 AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com] LICENSE: CC BY-SA COPYRIGHT: Copyright (C) Eawag 2019 -PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972 +PUBLICATION: Kiefer, K., Du, L., Singer, H., Hollender, J.. Identification of LC-HRMS Nontarget Signals in Groundwater After Source Related Prioritization. Water Research 2021, 196. DOI: https://doi.org/10.1016/j.watres.2021.116994 COMMENT: CONFIDENCE standard compound COMMENT: UCHEM_ID 5013 CH$NAME: Xipamide From 320033232b626be9ee2fee4c3c094a628b599b52 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Mon, 28 Aug 2023 07:52:47 +0200 Subject: [PATCH 21/24] Add working directory --- .github/workflows/validate-records.yml | 3 ++- 1 file changed, 2 insertions(+), 1 deletion(-) diff --git a/.github/workflows/validate-records.yml b/.github/workflows/validate-records.yml index 5e7ad705094..1151c20b944 100644 --- a/.github/workflows/validate-records.yml +++ b/.github/workflows/validate-records.yml @@ -43,7 +43,8 @@ jobs: if: ${{ (github.ref == 'refs/heads/main') || (github.base_ref == 'main') }} - name: Build with Maven - run: mvn -q -f .scripts/MassBank-web/MassBank-Project/MassBank-lib/pom.xml package + working-directory: .scripts/MassBank-web/MassBank-Project + run: mvn -q -f MassBank-lib/pom.xml package - name: Run the validating script run: bash .scripts/run_validation.sh From c0f67199edc8fef0686e140712d01f9581e184cf Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Mon, 28 Aug 2023 08:34:43 +0200 Subject: [PATCH 22/24] Remove workaround with old maven version --- .github/workflows/validate-records.yml | 4 ---- 1 file changed, 4 deletions(-) diff --git a/.github/workflows/validate-records.yml b/.github/workflows/validate-records.yml index 1151c20b944..7e99d8ca8bf 100644 --- a/.github/workflows/validate-records.yml +++ b/.github/workflows/validate-records.yml @@ -20,10 +20,6 @@ jobs: with: distribution: 'temurin' java-version: '11' - - name: Set up Maven - uses: stCarolas/setup-maven@v4.5 - with: - maven-version: 3.6.3 - name: Checkout massbank-web dev uses: actions/checkout@v3 with: From ba887648d217680059ab5d8bcef572ca138f4264 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Tue, 29 Aug 2023 15:22:17 +0200 Subject: [PATCH 23/24] Fix formula from original literature --- .../MSBNK-Eawag_Additional_Specs-ET201101.txt | 6 +++--- .../MSBNK-Eawag_Additional_Specs-ET201102.txt | 6 +++--- .../MSBNK-Eawag_Additional_Specs-ET201103.txt | 6 +++--- .../MSBNK-Eawag_Additional_Specs-ET201104.txt | 6 +++--- .../MSBNK-Eawag_Additional_Specs-ET201105.txt | 6 +++--- 5 files changed, 15 insertions(+), 15 deletions(-) diff --git a/Eawag_Additional_Specs/MSBNK-Eawag_Additional_Specs-ET201101.txt b/Eawag_Additional_Specs/MSBNK-Eawag_Additional_Specs-ET201101.txt index 7bf3645856e..d42cf1418d4 100644 --- a/Eawag_Additional_Specs/MSBNK-Eawag_Additional_Specs-ET201101.txt +++ b/Eawag_Additional_Specs/MSBNK-Eawag_Additional_Specs-ET201101.txt @@ -9,8 +9,8 @@ COMMENT: CONFIDENCE Transformation product, tentative ID (Level 3) COMMENT: INTERNAL_ID 2011 CH$NAME: PRZ_M435 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products -CH$FORMULA: N/A -CH$EXACT_MASS: 434.0679 +CH$FORMULA: C17H18Cl3N3O3 +CH$EXACT_MASS: 417.0413 CH$SMILES: N/A CH$IUPAC: N/A AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific @@ -30,7 +30,7 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT C isopropanol MS$FOCUSED_ION: BASE_PEAK 199.1693 MS$FOCUSED_ION: PRECURSOR_M/Z 435.0752 -MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.99.9 diff --git a/Eawag_Additional_Specs/MSBNK-Eawag_Additional_Specs-ET201102.txt b/Eawag_Additional_Specs/MSBNK-Eawag_Additional_Specs-ET201102.txt index 1b03c948115..f992658acce 100644 --- a/Eawag_Additional_Specs/MSBNK-Eawag_Additional_Specs-ET201102.txt +++ b/Eawag_Additional_Specs/MSBNK-Eawag_Additional_Specs-ET201102.txt @@ -9,8 +9,8 @@ COMMENT: CONFIDENCE Transformation product, tentative ID (Level 3) COMMENT: INTERNAL_ID 2011 CH$NAME: PRZ_M435 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products -CH$FORMULA: N/A -CH$EXACT_MASS: 434.0679 +CH$FORMULA: C17H18Cl3N3O3 +CH$EXACT_MASS: 417.0413 CH$SMILES: N/A CH$IUPAC: N/A AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific @@ -30,7 +30,7 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT C isopropanol MS$FOCUSED_ION: BASE_PEAK 199.1693 MS$FOCUSED_ION: PRECURSOR_M/Z 435.0752 -MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.99.9 diff --git a/Eawag_Additional_Specs/MSBNK-Eawag_Additional_Specs-ET201103.txt b/Eawag_Additional_Specs/MSBNK-Eawag_Additional_Specs-ET201103.txt index c53f23a87bf..8665ef1e955 100644 --- a/Eawag_Additional_Specs/MSBNK-Eawag_Additional_Specs-ET201103.txt +++ b/Eawag_Additional_Specs/MSBNK-Eawag_Additional_Specs-ET201103.txt @@ -9,8 +9,8 @@ COMMENT: CONFIDENCE Transformation product, tentative ID (Level 3) COMMENT: INTERNAL_ID 2011 CH$NAME: PRZ_M435 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products -CH$FORMULA: N/A -CH$EXACT_MASS: 434.0679 +CH$FORMULA: C17H18Cl3N3O3 +CH$EXACT_MASS: 417.0413 CH$SMILES: N/A CH$IUPAC: N/A AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific @@ -30,7 +30,7 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT C isopropanol MS$FOCUSED_ION: BASE_PEAK 199.1693 MS$FOCUSED_ION: PRECURSOR_M/Z 435.0752 -MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.99.9 diff --git a/Eawag_Additional_Specs/MSBNK-Eawag_Additional_Specs-ET201104.txt b/Eawag_Additional_Specs/MSBNK-Eawag_Additional_Specs-ET201104.txt index d59bc39d963..d2c2dc6d154 100644 --- a/Eawag_Additional_Specs/MSBNK-Eawag_Additional_Specs-ET201104.txt +++ b/Eawag_Additional_Specs/MSBNK-Eawag_Additional_Specs-ET201104.txt @@ -9,8 +9,8 @@ COMMENT: CONFIDENCE Transformation product, tentative ID (Level 3) COMMENT: INTERNAL_ID 2011 CH$NAME: PRZ_M435 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products -CH$FORMULA: N/A -CH$EXACT_MASS: 434.0679 +CH$FORMULA: C17H18Cl3N3O3 +CH$EXACT_MASS: 417.0413 CH$SMILES: N/A CH$IUPAC: N/A AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific @@ -30,7 +30,7 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT C isopropanol MS$FOCUSED_ION: BASE_PEAK 199.1693 MS$FOCUSED_ION: PRECURSOR_M/Z 435.0752 -MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.99.9 diff --git a/Eawag_Additional_Specs/MSBNK-Eawag_Additional_Specs-ET201105.txt b/Eawag_Additional_Specs/MSBNK-Eawag_Additional_Specs-ET201105.txt index 0732ab28b3d..7e7f6449d1f 100644 --- a/Eawag_Additional_Specs/MSBNK-Eawag_Additional_Specs-ET201105.txt +++ b/Eawag_Additional_Specs/MSBNK-Eawag_Additional_Specs-ET201105.txt @@ -9,8 +9,8 @@ COMMENT: CONFIDENCE Transformation product, tentative ID (Level 3) COMMENT: INTERNAL_ID 2011 CH$NAME: PRZ_M435 CH$COMPOUND_CLASS: N/A; Environmental Transformation Products -CH$FORMULA: N/A -CH$EXACT_MASS: 434.0679 +CH$FORMULA: C17H18Cl3N3O3 +CH$EXACT_MASS: 417.0413 CH$SMILES: N/A CH$IUPAC: N/A AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific @@ -30,7 +30,7 @@ AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT C isopropanol MS$FOCUSED_ION: BASE_PEAK 199.1693 MS$FOCUSED_ION: PRECURSOR_M/Z 435.0752 -MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ +MS$FOCUSED_ION: PRECURSOR_TYPE [M+NH4]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.99.9 From 469eaa6eed6f292b66b3cce940c5c2e4be42302f Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Ren=C3=A9=20Meier?= Date: Fri, 1 Sep 2023 08:35:14 +0200 Subject: [PATCH 24/24] Bumped version number to 2023.09 --- VERSION | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/VERSION b/VERSION index 9cf9a4417a8..2143cca0980 100644 --- a/VERSION +++ b/VERSION @@ -1,2 +1,2 @@ -version = 2023.06.1-SNAPSHOT -timestamp = 2023-06-05T15:17:12+02:00 +version = 2023.09 +timestamp = 2023-08-29T15:23:16+02:00